REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3kr5_1_F DATA FIRST_RESID 86 DATA SEQUENCE SEVPQVVSLD PTSIPIEYNT PIHDIKVQVY DIKGGCNVEE GLTIFLVNNP DATA SEQUENCE XKENGPVKIS SKVNDKQVSE FLKDENMEKF NVKLGTSKHF YMFNDNKNSV DATA SEQUENCE AVGYVGCGSV ADLSEADMKR VVLSLVTMLH DNKLSKLTVV FEINVDKNLF DATA SEQUENCE RFFLETLFYE YMTDERFKSX XXXXXXEYIK HLGVYINNAD TYKEEVEKAR DATA SEQUENCE VYYFGTYYAS QLIAAPSNYC NPVSLSNAAV ELAQKLNLEY KILGVKELEE DATA SEQUENCE LKMGAYLSVG KGSMYPNKFI HLTYKSKGDV KKKIALVGKG ITFDSGGYNL DATA SEQUENCE KAAPGSMIDL MKFDMSGCAA VLGCAYCVGT LKPENVEIHF LSAVCENMVS DATA SEQUENCE KNSYRPGDII TASNGKTIEV GNTDAEGRLT LADALVYAEK LGVDYIVDIA DATA SEQUENCE TLTGAMLYSL GTSYAGVFGN NEELINKILQ SSKTSNEPVW WLPIINEYRA DATA SEQUENCE TLNSKYADIN QISSSVKASS IVASLFLKEF VQNTAWAHID IAGVSWNFKA DATA SEQUENCE RKPKGFGVRL LTEFVLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 86 S HA 0.000 nan 4.470 nan 0.000 0.327 86 S C 0.000 174.635 174.600 0.059 0.000 1.055 86 S CA 0.000 58.239 58.200 0.065 0.000 1.107 86 S CB 0.000 63.245 63.200 0.075 0.000 0.593 87 E N 1.119 121.353 120.200 0.057 0.000 2.130 87 E HA 0.595 4.945 4.350 -0.000 0.000 0.284 87 E C -0.038 176.604 176.600 0.070 0.000 1.018 87 E CA -0.939 55.493 56.400 0.054 0.000 0.817 87 E CB 0.587 30.313 29.700 0.043 0.000 1.078 87 E HN 0.707 nan 8.360 nan 0.000 0.396 88 V N 5.060 125.021 119.914 0.078 0.000 2.557 88 V HA 0.172 4.292 4.120 -0.000 0.000 0.301 88 V C -1.524 174.644 176.094 0.124 0.000 1.026 88 V CA -0.974 61.400 62.300 0.123 0.000 1.137 88 V CB 0.394 32.276 31.823 0.098 0.000 0.917 88 V HN 0.818 nan 8.190 nan 0.000 0.484 89 P HA 0.304 nan 4.420 nan 0.000 0.274 89 P C -0.857 176.471 177.300 0.048 0.000 1.256 89 P CA -0.500 62.630 63.100 0.051 0.000 0.795 89 P CB 0.868 32.550 31.700 -0.029 0.000 1.038 90 Q N -0.504 119.291 119.800 -0.008 0.000 2.331 90 Q HA 0.268 4.608 4.340 -0.000 0.000 0.272 90 Q C 0.622 176.596 176.000 -0.044 0.000 1.062 90 Q CA -0.772 55.024 55.803 -0.011 0.000 0.806 90 Q CB 2.524 31.260 28.738 -0.003 0.000 1.312 90 Q HN 0.054 nan 8.270 nan 0.000 0.431 91 V N 0.725 120.609 119.914 -0.049 0.000 2.446 91 V HA 0.009 4.128 4.120 -0.000 0.000 0.244 91 V C 0.736 176.808 176.094 -0.037 0.000 1.039 91 V CA 0.742 63.011 62.300 -0.053 0.000 1.045 91 V CB 0.064 31.853 31.823 -0.058 0.000 0.681 91 V HN 0.591 nan 8.190 nan 0.000 0.459 92 V N -2.575 117.320 119.914 -0.032 0.000 3.102 92 V HA 0.574 4.694 4.120 -0.000 0.000 0.312 92 V C 1.248 177.329 176.094 -0.022 0.000 1.135 92 V CA 0.064 62.348 62.300 -0.026 0.000 1.022 92 V CB 1.326 33.133 31.823 -0.026 0.000 1.056 92 V HN 0.174 nan 8.190 nan 0.000 0.436 93 S N 1.074 116.764 115.700 -0.017 0.000 2.465 93 S HA -0.067 4.403 4.470 -0.000 0.000 0.241 93 S C 1.123 175.714 174.600 -0.015 0.000 1.000 93 S CA 1.817 60.009 58.200 -0.013 0.000 0.964 93 S CB -0.751 62.444 63.200 -0.008 0.000 0.763 93 S HN 0.746 nan 8.310 nan 0.000 0.512 94 L N 0.468 121.678 121.223 -0.022 0.000 2.640 94 L HA 0.380 4.720 4.340 -0.000 0.000 0.230 94 L C -0.190 176.647 176.870 -0.054 0.000 1.123 94 L CA -0.326 54.499 54.840 -0.026 0.000 0.900 94 L CB -0.182 41.867 42.059 -0.017 0.000 1.146 94 L HN 0.059 nan 8.230 nan 0.000 0.484 95 D N 3.472 123.836 120.400 -0.059 0.000 2.363 95 D HA 0.115 4.755 4.640 -0.000 0.000 0.263 95 D C -2.032 174.191 176.300 -0.128 0.000 1.258 95 D CA -1.352 52.593 54.000 -0.092 0.000 0.907 95 D CB 0.786 41.557 40.800 -0.049 0.000 1.107 95 D HN -0.030 nan 8.370 nan 0.000 0.495 96 P HA -0.064 nan 4.420 nan 0.000 0.263 96 P C 0.667 177.882 177.300 -0.141 0.000 1.175 96 P CA 0.149 63.066 63.100 -0.304 0.000 0.761 96 P CB 0.342 31.486 31.700 -0.927 0.000 0.794 97 T N -1.459 113.068 114.554 -0.045 0.000 3.186 97 T HA 0.345 4.695 4.350 -0.000 0.000 0.257 97 T C 0.364 175.079 174.700 0.025 0.000 1.029 97 T CA -0.048 62.052 62.100 0.001 0.000 0.916 97 T CB -0.532 68.346 68.868 0.017 0.000 1.041 97 T HN 0.614 nan 8.240 nan 0.000 0.562 98 S N 0.127 115.856 115.700 0.047 0.000 2.656 98 S HA 0.527 4.997 4.470 -0.000 0.000 0.265 98 S C -1.570 173.133 174.600 0.172 0.000 1.110 98 S CA -1.286 56.962 58.200 0.081 0.000 0.821 98 S CB 0.179 63.420 63.200 0.068 0.000 1.099 98 S HN 0.274 nan 8.310 nan 0.000 0.471 99 I N 2.545 123.192 120.570 0.128 0.000 2.297 99 I HA 0.381 4.551 4.170 -0.000 0.000 0.291 99 I C -2.119 174.014 176.117 0.027 0.000 1.033 99 I CA -2.104 59.275 61.300 0.133 0.000 1.253 99 I CB 1.208 39.240 38.000 0.054 0.000 1.396 99 I HN 0.479 nan 8.210 nan 0.000 0.476 100 P HA 0.145 nan 4.420 nan 0.000 0.264 100 P C -0.790 176.373 177.300 -0.228 0.000 1.193 100 P CA 0.230 63.224 63.100 -0.176 0.000 0.763 100 P CB 1.017 32.484 31.700 -0.387 0.000 0.810 101 I N 2.541 122.986 120.570 -0.208 0.000 2.571 101 I HA 0.206 4.376 4.170 -0.000 0.000 0.289 101 I C 0.117 176.059 176.117 -0.291 0.000 1.115 101 I CA -0.880 60.233 61.300 -0.311 0.000 1.045 101 I CB 2.018 39.744 38.000 -0.457 0.000 1.238 101 I HN 0.362 nan 8.210 nan 0.000 0.424 102 E N 5.523 125.606 120.200 -0.195 0.000 2.109 102 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 102 E C -0.470 176.137 176.600 0.012 0.000 0.954 102 E CA -0.387 55.975 56.400 -0.062 0.000 0.779 102 E CB 1.026 30.734 29.700 0.013 0.000 1.093 102 E HN 0.410 nan 8.360 nan 0.000 0.401 103 Y N 1.802 122.137 120.300 0.058 0.000 2.301 103 Y HA 0.016 4.566 4.550 -0.000 0.000 0.295 103 Y C 0.880 176.514 175.900 -0.443 0.000 1.119 103 Y CA 0.247 58.240 58.100 -0.179 0.000 1.162 103 Y CB 0.204 38.520 38.460 -0.239 0.000 1.046 103 Y HN 0.401 nan 8.280 nan 0.000 0.538 104 N N 0.994 119.627 118.700 -0.113 0.000 3.259 104 N HA 0.039 4.778 4.740 -0.000 0.000 0.308 104 N C -0.442 175.019 175.510 -0.082 0.000 1.334 104 N CA -0.195 52.727 53.050 -0.213 0.000 1.202 104 N CB 0.087 38.489 38.487 -0.142 0.000 1.485 104 N HN 0.141 nan 8.380 nan 0.000 0.549 105 T N -2.209 112.383 114.554 0.064 0.000 2.930 105 T HA 0.124 4.474 4.350 -0.000 0.000 0.306 105 T C -1.488 173.157 174.700 -0.091 0.000 1.045 105 T CA -1.532 60.598 62.100 0.050 0.000 1.134 105 T CB 1.179 70.159 68.868 0.186 0.000 0.961 105 T HN 0.015 nan 8.240 nan 0.000 0.545 106 P HA -0.117 nan 4.420 nan 0.000 0.219 106 P C 1.309 178.350 177.300 -0.432 0.000 1.145 106 P CA 0.686 63.464 63.100 -0.537 0.000 0.813 106 P CB -0.116 30.783 31.700 -1.335 0.000 0.771 107 I N -2.173 118.123 120.570 -0.457 0.000 3.001 107 I HA -0.142 4.028 4.170 -0.000 0.000 0.268 107 I C 1.741 177.456 176.117 -0.670 0.000 1.267 107 I CA 1.224 62.146 61.300 -0.630 0.000 1.472 107 I CB -1.776 35.613 38.000 -1.017 0.000 1.089 107 I HN 0.148 nan 8.210 nan 0.000 0.468 108 H N 0.484 119.372 119.070 -0.303 0.000 2.448 108 H HA 0.021 4.577 4.556 -0.000 0.000 0.292 108 H C 1.219 176.427 175.328 -0.200 0.000 1.035 108 H CA 0.940 56.851 56.048 -0.229 0.000 1.349 108 H CB 0.109 29.771 29.762 -0.166 0.000 1.425 108 H HN 0.258 nan 8.280 nan 0.000 0.539 109 D N 0.607 120.949 120.400 -0.098 0.000 2.336 109 D HA 0.015 4.655 4.640 -0.000 0.000 0.229 109 D C 0.043 176.260 176.300 -0.138 0.000 1.061 109 D CA 0.383 54.321 54.000 -0.104 0.000 0.875 109 D CB 0.286 41.025 40.800 -0.102 0.000 0.904 109 D HN 0.384 nan 8.370 nan 0.000 0.525 110 I N 1.314 121.785 120.570 -0.165 0.000 2.352 110 I HA 0.052 4.222 4.170 -0.000 0.000 0.290 110 I C 0.656 176.717 176.117 -0.093 0.000 1.036 110 I CA -0.440 60.780 61.300 -0.134 0.000 1.336 110 I CB 0.970 38.901 38.000 -0.115 0.000 1.407 110 I HN -0.373 nan 8.210 nan 0.000 0.497 111 K N 5.983 126.346 120.400 -0.061 0.000 2.234 111 K HA 0.505 4.825 4.320 -0.000 0.000 0.282 111 K C -1.189 175.470 176.600 0.099 0.000 1.039 111 K CA -0.451 55.861 56.287 0.042 0.000 0.928 111 K CB 1.031 33.602 32.500 0.117 0.000 1.039 111 K HN 0.395 nan 8.250 nan 0.000 0.470 112 V N 5.467 125.427 119.914 0.076 0.000 2.384 112 V HA 0.286 4.406 4.120 -0.000 0.000 0.287 112 V C -0.566 175.527 176.094 -0.002 0.000 1.020 112 V CA -0.807 61.537 62.300 0.073 0.000 0.850 112 V CB 1.411 33.312 31.823 0.130 0.000 0.987 112 V HN 0.787 nan 8.190 nan 0.000 0.436 113 Q N 3.545 123.284 119.800 -0.103 0.000 2.377 113 Q HA 0.761 5.101 4.340 -0.000 0.000 0.271 113 Q C -1.112 174.496 176.000 -0.654 0.000 1.077 113 Q CA -0.810 54.794 55.803 -0.330 0.000 0.820 113 Q CB 3.084 31.621 28.738 -0.336 0.000 1.347 113 Q HN 0.630 nan 8.270 nan 0.000 0.444 114 V N -0.719 118.735 119.914 -0.766 0.000 2.524 114 V HA 0.554 4.674 4.120 -0.000 0.000 0.297 114 V C -1.304 174.403 176.094 -0.645 0.000 1.035 114 V CA -0.910 60.988 62.300 -0.669 0.000 0.867 114 V CB 0.535 32.159 31.823 -0.332 0.000 1.004 114 V HN 0.676 nan 8.190 nan 0.000 0.426 115 Y N 1.409 121.479 120.300 -0.383 0.000 2.393 115 Y HA 0.479 5.029 4.550 -0.000 0.000 0.341 115 Y C 0.511 176.291 175.900 -0.199 0.000 0.988 115 Y CA -0.918 56.971 58.100 -0.351 0.000 1.078 115 Y CB 1.736 39.808 38.460 -0.647 0.000 1.203 115 Y HN 0.660 nan 8.280 nan 0.000 0.453 116 D N 3.212 123.654 120.400 0.069 0.000 2.472 116 D HA -0.040 4.600 4.640 -0.000 0.000 0.248 116 D C 0.969 177.366 176.300 0.162 0.000 1.174 116 D CA 0.685 54.727 54.000 0.070 0.000 0.883 116 D CB 0.927 41.761 40.800 0.057 0.000 1.149 116 D HN 0.733 nan 8.370 nan 0.000 0.488 117 I N 3.986 124.663 120.570 0.180 0.000 2.454 117 I HA -0.328 3.842 4.170 -0.000 0.000 0.254 117 I C 2.690 178.913 176.117 0.176 0.000 1.156 117 I CA 1.566 63.023 61.300 0.262 0.000 1.433 117 I CB 0.071 38.193 38.000 0.203 0.000 1.082 117 I HN 0.499 nan 8.210 nan 0.000 0.432 118 K N 0.614 121.084 120.400 0.117 0.000 2.113 118 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 118 K C 2.046 178.695 176.600 0.082 0.000 1.047 118 K CA 1.600 57.936 56.287 0.082 0.000 0.928 118 K CB -2.041 30.494 32.500 0.058 0.000 0.716 118 K HN 0.584 nan 8.250 nan 0.000 0.446 119 G N -0.244 108.616 108.800 0.100 0.000 2.498 119 G HA2 0.333 4.292 3.960 -0.000 0.000 0.219 119 G HA3 0.333 4.292 3.960 -0.000 0.000 0.219 119 G C 1.103 176.058 174.900 0.092 0.000 1.119 119 G CA 1.009 46.160 45.100 0.085 0.000 0.766 119 G HN 1.641 nan 8.290 nan 0.000 0.552 120 G N -2.536 106.338 108.800 0.124 0.000 2.612 120 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.686 120 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.686 120 G C -0.640 174.310 174.900 0.083 0.000 1.274 120 G CA -0.504 44.644 45.100 0.081 0.000 0.849 120 G HN 0.634 nan 8.290 nan 0.000 0.595 121 C N 0.849 120.098 119.300 -0.085 0.000 2.322 121 C HA 0.661 5.121 4.460 -0.000 0.000 0.324 121 C C 0.535 175.436 174.990 -0.149 0.000 1.284 121 C CA -0.720 58.067 59.018 -0.385 0.000 1.606 121 C CB 0.594 28.021 27.740 -0.520 0.000 2.251 121 C HN 0.707 nan 8.230 nan 0.000 0.502 122 N N 1.312 119.986 118.700 -0.044 0.000 2.444 122 N HA 0.435 5.175 4.740 -0.000 0.000 0.271 122 N C -0.705 174.805 175.510 0.001 0.000 1.069 122 N CA 0.001 53.059 53.050 0.013 0.000 0.965 122 N CB 1.001 39.516 38.487 0.046 0.000 1.092 122 N HN 0.433 nan 8.380 nan 0.000 0.476 123 V N 1.942 121.858 119.914 0.003 0.000 2.275 123 V HA 0.208 4.328 4.120 -0.000 0.000 0.272 123 V C 0.688 176.791 176.094 0.015 0.000 1.028 123 V CA -0.325 61.980 62.300 0.008 0.000 0.810 123 V CB 0.762 32.595 31.823 0.016 0.000 1.043 123 V HN 0.622 nan 8.190 nan 0.000 0.453 124 E N 2.663 122.874 120.200 0.018 0.000 2.182 124 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 124 E C 0.523 177.131 176.600 0.014 0.000 0.933 124 E CA 0.752 57.163 56.400 0.018 0.000 0.940 124 E CB 0.622 30.331 29.700 0.014 0.000 0.945 124 E HN 0.978 nan 8.360 nan 0.000 0.477 125 E N -1.503 118.703 120.200 0.010 0.000 2.447 125 E HA 0.604 4.954 4.350 -0.000 0.000 0.258 125 E C 0.938 177.532 176.600 -0.011 0.000 0.916 125 E CA -0.727 55.676 56.400 0.005 0.000 0.846 125 E CB 1.064 30.777 29.700 0.021 0.000 1.517 125 E HN 0.386 nan 8.360 nan 0.000 0.418 126 G N -0.058 108.734 108.800 -0.013 0.000 2.591 126 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.278 126 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.278 126 G C -0.721 174.119 174.900 -0.100 0.000 1.293 126 G CA 0.371 45.451 45.100 -0.033 0.000 0.930 126 G HN 0.656 nan 8.290 nan 0.000 0.562 127 L N -0.368 120.794 121.223 -0.102 0.000 2.325 127 L HA 0.780 5.119 4.340 -0.000 0.000 0.278 127 L C 0.276 177.083 176.870 -0.106 0.000 1.023 127 L CA -0.126 54.630 54.840 -0.139 0.000 0.811 127 L CB 2.248 44.208 42.059 -0.166 0.000 1.249 127 L HN 0.710 nan 8.230 nan 0.000 0.431 128 T N 6.202 120.691 114.554 -0.108 0.000 2.815 128 T HA 0.565 4.915 4.350 -0.000 0.000 0.289 128 T C -0.548 174.040 174.700 -0.188 0.000 1.000 128 T CA -0.250 61.750 62.100 -0.166 0.000 0.958 128 T CB 0.674 69.427 68.868 -0.192 0.000 0.944 128 T HN 0.289 nan 8.240 nan 0.000 0.442 129 I N 3.714 124.139 120.570 -0.241 0.000 2.404 129 I HA 0.466 4.636 4.170 -0.000 0.000 0.293 129 I C -0.511 175.418 176.117 -0.314 0.000 0.992 129 I CA -1.060 60.144 61.300 -0.161 0.000 1.149 129 I CB 1.262 39.193 38.000 -0.115 0.000 1.315 129 I HN 0.549 nan 8.210 nan 0.000 0.446 130 F N 5.652 125.607 119.950 0.009 0.000 2.404 130 F HA 0.419 4.945 4.527 -0.000 0.000 0.339 130 F C 0.346 176.118 175.800 -0.047 0.000 1.105 130 F CA -0.600 57.392 58.000 -0.013 0.000 1.087 130 F CB 1.024 40.045 39.000 0.035 0.000 1.143 130 F HN 0.122 nan 8.300 nan 0.000 0.491 131 L N 5.300 126.520 121.223 -0.005 0.000 2.287 131 L HA 0.474 4.814 4.340 -0.000 0.000 0.280 131 L C -0.694 176.187 176.870 0.018 0.000 1.055 131 L CA -0.798 53.982 54.840 -0.099 0.000 0.863 131 L CB 0.166 41.952 42.059 -0.455 0.000 1.245 131 L HN 0.384 nan 8.230 nan 0.000 0.432 132 V N 0.266 120.246 119.914 0.111 0.000 2.555 132 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 132 V C -0.505 175.647 176.094 0.096 0.000 1.038 132 V CA -0.660 61.702 62.300 0.103 0.000 0.887 132 V CB 1.767 33.652 31.823 0.104 0.000 0.991 132 V HN 0.750 nan 8.190 nan 0.000 0.434 133 N N 1.979 120.717 118.700 0.063 0.000 2.312 133 N HA 0.432 5.172 4.740 -0.000 0.000 0.296 133 N C -1.204 174.329 175.510 0.039 0.000 1.193 133 N CA -0.766 52.319 53.050 0.059 0.000 0.773 133 N CB 1.915 40.436 38.487 0.055 0.000 1.435 133 N HN 0.633 nan 8.380 nan 0.000 0.484 134 N N 0.516 119.238 118.700 0.037 0.000 2.800 134 N HA 0.438 5.178 4.740 -0.000 0.000 0.240 134 N C -2.634 172.890 175.510 0.024 0.000 1.096 134 N CA -1.334 51.729 53.050 0.022 0.000 0.877 134 N CB 0.779 39.274 38.487 0.014 0.000 1.138 134 N HN 0.443 nan 8.380 nan 0.000 0.509 138 E N 0.593 120.804 120.200 0.019 0.000 2.652 138 E HA 0.400 4.750 4.350 -0.000 0.000 0.255 138 E C 1.002 177.619 176.600 0.028 0.000 0.952 138 E CA 1.214 57.629 56.400 0.025 0.000 0.947 138 E CB -1.345 28.369 29.700 0.023 0.000 0.912 138 E HN 2.501 nan 8.360 nan 0.000 0.489 139 N N 0.765 119.488 118.700 0.038 0.000 2.707 139 N HA -0.011 4.729 4.740 -0.000 0.000 0.253 139 N C 0.901 176.435 175.510 0.040 0.000 0.998 139 N CA 1.676 54.755 53.050 0.048 0.000 0.751 139 N CB -1.693 36.824 38.487 0.049 0.000 0.920 139 N HN 1.717 nan 8.380 nan 0.000 0.539 140 G N -0.554 108.264 108.800 0.030 0.000 2.588 140 G HA2 0.722 4.682 3.960 -0.000 0.000 0.281 140 G HA3 0.722 4.682 3.960 -0.000 0.000 0.281 140 G C -1.768 173.133 174.900 0.002 0.000 1.236 140 G CA -0.330 44.777 45.100 0.011 0.000 0.969 140 G HN 0.534 nan 8.290 nan 0.000 0.504 141 P HA 0.122 nan 4.420 nan 0.000 0.270 141 P C -0.245 177.006 177.300 -0.082 0.000 1.223 141 P CA -0.183 62.880 63.100 -0.061 0.000 0.785 141 P CB 0.955 32.608 31.700 -0.080 0.000 0.923 142 V N 0.989 120.818 119.914 -0.140 0.000 2.498 142 V HA 0.526 4.646 4.120 -0.000 0.000 0.279 142 V C 0.871 176.853 176.094 -0.187 0.000 1.048 142 V CA 0.130 62.309 62.300 -0.202 0.000 0.967 142 V CB 0.288 31.850 31.823 -0.434 0.000 0.988 142 V HN 0.781 nan 8.190 nan 0.000 0.473 143 K N 5.013 125.318 120.400 -0.158 0.000 2.668 143 K HA 0.594 4.914 4.320 -0.000 0.000 0.246 143 K C -1.005 175.497 176.600 -0.162 0.000 0.976 143 K CA -0.605 55.588 56.287 -0.156 0.000 0.902 143 K CB 1.055 33.487 32.500 -0.112 0.000 1.172 143 K HN 0.517 nan 8.250 nan 0.000 0.452 144 I N 2.116 122.545 120.570 -0.236 0.000 2.496 144 I HA 0.188 4.358 4.170 -0.000 0.000 0.285 144 I C 1.473 177.476 176.117 -0.190 0.000 1.080 144 I CA 0.137 61.258 61.300 -0.298 0.000 1.404 144 I CB 0.986 38.651 38.000 -0.559 0.000 1.403 144 I HN 0.738 nan 8.210 nan 0.000 0.539 145 S N 4.091 119.723 115.700 -0.114 0.000 2.398 145 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 145 S C 0.931 175.516 174.600 -0.025 0.000 1.046 145 S CA 0.123 58.294 58.200 -0.049 0.000 0.953 145 S CB 0.237 63.434 63.200 -0.005 0.000 0.856 145 S HN 0.752 nan 8.310 nan 0.000 0.506 146 S N 2.478 118.189 115.700 0.018 0.000 2.558 146 S HA 0.413 4.883 4.470 -0.000 0.000 0.288 146 S C 0.105 174.722 174.600 0.027 0.000 1.318 146 S CA -0.186 58.049 58.200 0.060 0.000 1.056 146 S CB 0.668 63.955 63.200 0.144 0.000 0.853 146 S HN 0.690 nan 8.310 nan 0.000 0.505 147 K N 1.260 121.677 120.400 0.028 0.000 2.326 147 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 147 K C -0.508 176.104 176.600 0.021 0.000 1.018 147 K CA -0.576 55.721 56.287 0.016 0.000 0.962 147 K CB 0.254 32.763 32.500 0.016 0.000 0.953 147 K HN 0.552 nan 8.250 nan 0.000 0.475 148 V N 2.823 122.747 119.914 0.016 0.000 2.524 148 V HA 0.187 4.307 4.120 -0.000 0.000 0.297 148 V C -0.163 175.943 176.094 0.018 0.000 1.035 148 V CA -1.169 61.146 62.300 0.025 0.000 0.867 148 V CB 1.604 33.463 31.823 0.059 0.000 1.004 148 V HN 0.904 nan 8.190 nan 0.000 0.426 149 N N 2.457 121.163 118.700 0.010 0.000 2.601 149 N HA -0.010 4.730 4.740 -0.000 0.000 0.201 149 N C 0.034 175.554 175.510 0.018 0.000 1.355 149 N CA 0.476 53.533 53.050 0.011 0.000 0.880 149 N CB 0.042 38.533 38.487 0.006 0.000 1.071 149 N HN 0.729 nan 8.380 nan 0.000 0.454 150 D N -0.119 120.297 120.400 0.027 0.000 2.481 150 D HA 0.209 4.849 4.640 -0.000 0.000 0.246 150 D C 0.928 177.250 176.300 0.036 0.000 1.109 150 D CA -0.173 53.847 54.000 0.035 0.000 0.845 150 D CB 1.304 42.132 40.800 0.046 0.000 1.160 150 D HN 0.049 nan 8.370 nan 0.000 0.534 151 K N 2.445 122.863 120.400 0.031 0.000 1.987 151 K HA -0.270 4.050 4.320 -0.000 0.000 0.216 151 K C 2.114 178.738 176.600 0.041 0.000 1.051 151 K CA 2.665 58.969 56.287 0.029 0.000 0.942 151 K CB -1.615 30.899 32.500 0.024 0.000 0.722 151 K HN 0.616 nan 8.250 nan 0.000 0.444 152 Q N -0.076 119.755 119.800 0.050 0.000 2.167 152 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 152 Q C 2.475 178.526 176.000 0.085 0.000 0.970 152 Q CA 1.675 57.517 55.803 0.065 0.000 0.855 152 Q CB -0.622 28.159 28.738 0.071 0.000 0.911 152 Q HN 0.469 nan 8.270 nan 0.000 0.438 153 V N 0.204 120.169 119.914 0.086 0.000 2.535 153 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 153 V C 2.498 178.684 176.094 0.154 0.000 1.045 153 V CA 1.636 64.013 62.300 0.129 0.000 1.058 153 V CB -0.035 31.849 31.823 0.103 0.000 0.689 153 V HN 0.631 nan 8.190 nan 0.000 0.461 154 S N 0.048 115.799 115.700 0.084 0.000 2.419 154 S HA -0.250 4.220 4.470 -0.000 0.000 0.235 154 S C 1.931 176.545 174.600 0.023 0.000 1.019 154 S CA 1.799 60.022 58.200 0.039 0.000 0.982 154 S CB -0.183 63.027 63.200 0.017 0.000 0.789 154 S HN 0.721 nan 8.310 nan 0.000 0.490 155 E N 1.163 121.395 120.200 0.054 0.000 2.046 155 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 155 E C 1.649 178.275 176.600 0.043 0.000 0.982 155 E CA 0.953 57.376 56.400 0.038 0.000 0.800 155 E CB -0.536 29.195 29.700 0.052 0.000 0.756 155 E HN 0.444 nan 8.360 nan 0.000 0.449 156 F N 0.940 120.860 119.950 -0.051 0.000 2.161 156 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 156 F C 1.627 177.373 175.800 -0.090 0.000 1.089 156 F CA 1.463 59.416 58.000 -0.078 0.000 1.282 156 F CB -0.087 38.872 39.000 -0.068 0.000 1.010 156 F HN 0.070 nan 8.300 nan 0.000 0.485 157 L N 0.338 121.476 121.223 -0.142 0.000 2.478 157 L HA 0.030 4.370 4.340 -0.000 0.000 0.223 157 L C 1.485 178.201 176.870 -0.255 0.000 1.140 157 L CA 0.360 55.035 54.840 -0.274 0.000 0.842 157 L CB -1.597 40.356 42.059 -0.176 0.000 0.953 157 L HN 0.058 nan 8.230 nan 0.000 0.452 158 K N 0.879 121.168 120.400 -0.185 0.000 2.550 158 K HA -0.128 4.191 4.320 -0.000 0.000 0.280 158 K C 0.897 177.383 176.600 -0.191 0.000 0.987 158 K CA 0.608 56.802 56.287 -0.155 0.000 1.048 158 K CB -0.208 32.225 32.500 -0.112 0.000 0.879 158 K HN 0.091 nan 8.250 nan 0.000 0.491 159 D N 1.755 122.059 120.400 -0.161 0.000 2.158 159 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 159 D C 2.185 178.377 176.300 -0.179 0.000 0.995 159 D CA 2.085 55.986 54.000 -0.165 0.000 0.846 159 D CB 0.086 40.809 40.800 -0.127 0.000 0.941 159 D HN 0.904 nan 8.370 nan 0.000 0.456 160 E N 0.527 120.629 120.200 -0.163 0.000 2.427 160 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 160 E C 1.684 178.151 176.600 -0.221 0.000 1.028 160 E CA 0.571 56.871 56.400 -0.167 0.000 0.864 160 E CB -0.609 29.016 29.700 -0.124 0.000 0.813 160 E HN 0.207 nan 8.360 nan 0.000 0.514 161 N N -0.733 117.815 118.700 -0.253 0.000 2.251 161 N HA -0.005 4.735 4.740 -0.000 0.000 0.181 161 N C 1.745 176.983 175.510 -0.455 0.000 1.019 161 N CA 1.233 54.086 53.050 -0.329 0.000 0.862 161 N CB 0.098 38.385 38.487 -0.334 0.000 0.992 161 N HN 0.234 nan 8.380 nan 0.000 0.429 162 M N 0.772 120.163 119.600 -0.350 0.000 2.236 162 M HA 0.030 4.509 4.480 -0.000 0.000 0.266 162 M C 2.183 178.280 176.300 -0.338 0.000 1.070 162 M CA 1.270 56.413 55.300 -0.262 0.000 1.137 162 M CB -1.412 31.039 32.600 -0.249 0.000 1.378 162 M HN 0.334 nan 8.290 nan 0.000 0.426 163 E N 1.459 121.478 120.200 -0.302 0.000 2.301 163 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 163 E C 1.864 178.265 176.600 -0.332 0.000 1.017 163 E CA 1.977 58.222 56.400 -0.258 0.000 0.831 163 E CB -1.162 28.416 29.700 -0.204 0.000 0.742 163 E HN 0.667 nan 8.360 nan 0.000 0.491 164 K N -1.609 118.440 120.400 -0.586 0.000 2.439 164 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 164 K C -0.253 175.947 176.600 -0.667 0.000 1.041 164 K CA 0.293 56.152 56.287 -0.712 0.000 0.970 164 K CB 0.012 31.940 32.500 -0.953 0.000 0.773 164 K HN 0.497 nan 8.250 nan 0.000 0.479 165 F N 0.700 120.588 119.950 -0.103 0.000 2.538 165 F HA 0.246 4.773 4.527 -0.000 0.000 0.325 165 F C 0.199 175.937 175.800 -0.102 0.000 1.066 165 F CA -1.562 56.394 58.000 -0.074 0.000 0.946 165 F CB 1.239 40.131 39.000 -0.181 0.000 1.199 165 F HN -0.058 nan 8.300 nan 0.000 0.473 166 N N -0.971 117.869 118.700 0.233 0.000 2.453 166 N HA 0.519 5.259 4.740 -0.000 0.000 0.290 166 N C -0.933 174.726 175.510 0.249 0.000 1.250 166 N CA -0.850 52.292 53.050 0.152 0.000 0.815 166 N CB 1.980 40.535 38.487 0.113 0.000 1.381 166 N HN 0.426 nan 8.380 nan 0.000 0.510 167 V N -0.632 119.382 119.914 0.167 0.000 3.643 167 V HA 0.163 4.283 4.120 -0.000 0.000 0.280 167 V C 0.563 176.749 176.094 0.154 0.000 1.351 167 V CA -0.100 62.313 62.300 0.189 0.000 1.073 167 V CB -1.117 30.765 31.823 0.098 0.000 0.863 167 V HN 0.850 nan 8.190 nan 0.000 0.436 168 K N 1.254 121.730 120.400 0.127 0.000 2.579 168 K HA -0.163 4.157 4.320 -0.000 0.000 0.277 168 K C -0.182 176.469 176.600 0.084 0.000 0.985 168 K CA 0.085 56.428 56.287 0.093 0.000 1.088 168 K CB 0.086 32.637 32.500 0.086 0.000 0.836 168 K HN 0.262 nan 8.250 nan 0.000 0.487 169 L N 5.188 126.450 121.223 0.065 0.000 2.578 169 L HA 0.073 4.413 4.340 -0.000 0.000 0.279 169 L C 1.353 178.245 176.870 0.038 0.000 1.227 169 L CA 2.254 57.126 54.840 0.055 0.000 0.900 169 L CB -0.104 41.987 42.059 0.053 0.000 1.144 169 L HN 0.957 nan 8.230 nan 0.000 0.496 170 G N 2.262 111.074 108.800 0.020 0.000 2.180 170 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.263 170 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.263 170 G C 0.538 175.415 174.900 -0.039 0.000 0.989 170 G CA 0.630 45.721 45.100 -0.014 0.000 0.692 170 G HN 0.802 nan 8.290 nan 0.000 0.526 171 T N 0.743 115.284 114.554 -0.020 0.000 2.897 171 T HA 0.606 4.956 4.350 -0.000 0.000 0.294 171 T C 0.406 174.958 174.700 -0.247 0.000 1.004 171 T CA 0.601 62.677 62.100 -0.039 0.000 1.106 171 T CB 1.578 70.491 68.868 0.075 0.000 0.949 171 T HN 1.381 nan 8.240 nan 0.000 0.520 172 S N 2.356 117.864 115.700 -0.320 0.000 2.550 172 S HA 0.740 5.210 4.470 -0.000 0.000 0.270 172 S C -1.654 172.738 174.600 -0.347 0.000 1.145 172 S CA -1.094 56.726 58.200 -0.633 0.000 0.852 172 S CB 1.961 64.929 63.200 -0.386 0.000 1.119 172 S HN 0.484 nan 8.310 nan 0.000 0.465 173 K N 1.529 121.723 120.400 -0.344 0.000 2.512 173 K HA 0.544 4.864 4.320 -0.000 0.000 0.263 173 K C -1.421 175.279 176.600 0.168 0.000 0.966 173 K CA -0.667 55.616 56.287 -0.007 0.000 0.851 173 K CB 1.918 34.402 32.500 -0.027 0.000 1.395 173 K HN 1.016 nan 8.250 nan 0.000 0.440 174 H N -0.589 118.496 119.070 0.026 0.000 3.046 174 H HA 0.540 5.096 4.556 -0.000 0.000 0.361 174 H C -1.538 173.861 175.328 0.119 0.000 1.235 174 H CA -0.700 55.444 56.048 0.160 0.000 1.146 174 H CB 0.925 30.702 29.762 0.025 0.000 1.859 174 H HN 0.444 nan 8.280 nan 0.000 0.548 175 F N 0.792 120.699 119.950 -0.071 0.000 2.588 175 F HA 0.437 4.964 4.527 -0.000 0.000 0.314 175 F C -0.748 174.941 175.800 -0.186 0.000 1.069 175 F CA -0.940 56.971 58.000 -0.147 0.000 0.931 175 F CB 1.953 40.842 39.000 -0.185 0.000 1.260 175 F HN 0.348 nan 8.300 nan 0.000 0.465 176 Y N 3.092 123.330 120.300 -0.104 0.000 2.376 176 Y HA 0.683 5.233 4.550 -0.000 0.000 0.325 176 Y C 0.491 176.278 175.900 -0.189 0.000 1.199 176 Y CA -0.852 57.155 58.100 -0.156 0.000 1.206 176 Y CB 1.467 39.824 38.460 -0.171 0.000 1.229 176 Y HN 0.526 nan 8.280 nan 0.000 0.480 177 M N -0.266 119.247 119.600 -0.144 0.000 3.788 177 M HA 0.577 5.057 4.480 -0.000 0.000 0.419 177 M C -2.157 173.920 176.300 -0.373 0.000 1.850 177 M CA -0.743 54.447 55.300 -0.184 0.000 0.841 177 M CB 1.785 34.288 32.600 -0.161 0.000 2.815 177 M HN 0.310 nan 8.290 nan 0.000 0.476 178 F N 2.361 122.310 119.950 -0.002 0.000 2.507 178 F HA 0.466 4.993 4.527 -0.000 0.000 0.325 178 F C 0.471 176.268 175.800 -0.005 0.000 1.116 178 F CA -0.416 57.588 58.000 0.006 0.000 0.930 178 F CB 1.493 40.503 39.000 0.016 0.000 1.146 178 F HN 0.740 nan 8.300 nan 0.000 0.447 179 N N 0.934 119.737 118.700 0.171 0.000 2.307 179 N HA -0.011 4.729 4.740 -0.000 0.000 0.278 179 N C 0.621 176.193 175.510 0.103 0.000 1.313 179 N CA 0.290 53.401 53.050 0.101 0.000 0.938 179 N CB -0.087 38.438 38.487 0.062 0.000 1.057 179 N HN 0.454 nan 8.380 nan 0.000 0.479 180 D N -1.063 119.379 120.400 0.069 0.000 2.149 180 D HA -0.027 4.613 4.640 -0.000 0.000 0.201 180 D C 0.075 176.404 176.300 0.048 0.000 0.972 180 D CA 1.000 55.031 54.000 0.051 0.000 0.835 180 D CB -0.280 40.541 40.800 0.036 0.000 0.966 180 D HN 0.468 nan 8.370 nan 0.000 0.476 181 N N 0.353 119.088 118.700 0.058 0.000 2.451 181 N HA 0.074 4.814 4.740 -0.000 0.000 0.264 181 N C 0.522 176.074 175.510 0.071 0.000 1.167 181 N CA 0.347 53.426 53.050 0.049 0.000 0.898 181 N CB 0.832 39.343 38.487 0.040 0.000 1.176 181 N HN 0.143 nan 8.380 nan 0.000 0.507 182 K N -0.308 120.148 120.400 0.094 0.000 3.130 182 K HA -0.268 4.052 4.320 -0.000 0.000 0.282 182 K C -0.087 176.760 176.600 0.411 0.000 1.145 182 K CA 1.456 57.816 56.287 0.122 0.000 0.831 182 K CB -2.850 29.592 32.500 -0.097 0.000 1.226 182 K HN 0.624 nan 8.250 nan 0.000 0.478 183 N N 0.761 119.637 118.700 0.293 0.000 2.411 183 N HA 0.287 5.027 4.740 -0.000 0.000 0.259 183 N C 0.119 175.716 175.510 0.146 0.000 1.103 183 N CA 0.375 53.555 53.050 0.217 0.000 0.954 183 N CB 1.547 40.098 38.487 0.106 0.000 1.085 183 N HN 0.437 nan 8.380 nan 0.000 0.485 184 S N 2.993 118.719 115.700 0.042 0.000 2.711 184 S HA 0.070 4.540 4.470 -0.000 0.000 0.335 184 S C 0.034 174.553 174.600 -0.136 0.000 1.175 184 S CA -0.834 57.226 58.200 -0.232 0.000 1.372 184 S CB -0.933 62.153 63.200 -0.190 0.000 1.337 184 S HN 0.357 nan 8.310 nan 0.000 0.572 185 V N 2.760 122.575 119.914 -0.165 0.000 2.667 185 V HA 0.980 5.100 4.120 -0.000 0.000 0.308 185 V C 0.103 176.024 176.094 -0.289 0.000 1.048 185 V CA -0.839 61.359 62.300 -0.169 0.000 0.928 185 V CB 1.154 32.923 31.823 -0.091 0.000 1.004 185 V HN 0.895 nan 8.190 nan 0.000 0.444 186 A N 3.749 126.351 122.820 -0.363 0.000 2.324 186 A HA 0.919 5.239 4.320 -0.000 0.000 0.330 186 A C -0.627 176.849 177.584 -0.181 0.000 1.165 186 A CA -0.668 51.108 52.037 -0.436 0.000 0.813 186 A CB 1.601 20.147 19.000 -0.757 0.000 1.197 186 A HN 1.429 nan 8.150 nan 0.000 0.484 187 V N 1.051 120.918 119.914 -0.079 0.000 2.760 187 V HA 0.874 4.994 4.120 -0.000 0.000 0.309 187 V C 0.494 176.802 176.094 0.358 0.000 1.077 187 V CA 0.252 62.640 62.300 0.147 0.000 0.910 187 V CB 1.707 33.658 31.823 0.213 0.000 1.008 187 V HN 1.541 nan 8.190 nan 0.000 0.424 188 G N 2.214 111.262 108.800 0.413 0.000 2.634 188 G HA2 0.751 4.711 3.960 -0.000 0.000 0.309 188 G HA3 0.751 4.711 3.960 -0.000 0.000 0.309 188 G C -1.938 173.253 174.900 0.486 0.000 1.299 188 G CA -0.306 45.065 45.100 0.451 0.000 0.798 188 G HN 1.186 nan 8.290 nan 0.000 0.490 189 Y N -1.862 118.535 120.300 0.161 0.000 2.597 189 Y HA 0.810 5.360 4.550 -0.000 0.000 0.340 189 Y C -1.242 174.693 175.900 0.058 0.000 1.097 189 Y CA -1.676 56.507 58.100 0.139 0.000 1.037 189 Y CB 1.394 39.914 38.460 0.101 0.000 1.305 189 Y HN 0.522 nan 8.280 nan 0.000 0.463 190 V N 1.853 121.714 119.914 -0.089 0.000 2.628 190 V HA 0.714 4.834 4.120 -0.000 0.000 0.306 190 V C 0.441 176.554 176.094 0.032 0.000 1.045 190 V CA -0.526 61.645 62.300 -0.215 0.000 0.905 190 V CB 1.741 33.490 31.823 -0.124 0.000 0.997 190 V HN 1.149 nan 8.190 nan 0.000 0.436 191 G N 1.546 110.352 108.800 0.011 0.000 2.356 191 G HA2 0.236 4.196 3.960 -0.000 0.000 0.273 191 G HA3 0.236 4.196 3.960 -0.000 0.000 0.273 191 G C 0.379 175.334 174.900 0.091 0.000 1.213 191 G CA -0.115 45.083 45.100 0.162 0.000 0.955 191 G HN 0.870 nan 8.290 nan 0.000 0.454 192 C N 3.074 122.433 119.300 0.099 0.000 2.589 192 C HA 0.560 5.020 4.460 -0.000 0.000 0.307 192 C C 1.780 176.813 174.990 0.072 0.000 1.328 192 C CA 0.200 59.261 59.018 0.071 0.000 1.742 192 C CB -1.857 25.917 27.740 0.056 0.000 2.037 192 C HN 1.287 nan 8.230 nan 0.000 0.592 193 G N 1.394 110.240 108.800 0.076 0.000 2.641 193 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 193 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 193 G C 0.778 175.713 174.900 0.059 0.000 1.315 193 G CA 0.223 45.363 45.100 0.066 0.000 0.907 193 G HN 0.401 nan 8.290 nan 0.000 0.572 194 S N -0.778 114.953 115.700 0.050 0.000 2.502 194 S HA 0.255 4.725 4.470 -0.000 0.000 0.215 194 S C 1.177 175.803 174.600 0.044 0.000 1.009 194 S CA 0.541 58.767 58.200 0.043 0.000 0.908 194 S CB 0.321 63.542 63.200 0.036 0.000 0.801 194 S HN 1.097 nan 8.310 nan 0.000 0.505 195 V N 3.079 123.022 119.914 0.049 0.000 2.644 195 V HA -0.043 4.077 4.120 -0.000 0.000 0.303 195 V C 1.565 177.692 176.094 0.055 0.000 1.058 195 V CA 0.386 62.717 62.300 0.052 0.000 1.228 195 V CB -0.750 31.108 31.823 0.059 0.000 0.861 195 V HN 0.424 nan 8.190 nan 0.000 0.484 196 A N 3.492 126.342 122.820 0.052 0.000 1.873 196 A HA 0.105 4.425 4.320 -0.000 0.000 0.215 196 A C 1.352 178.975 177.584 0.065 0.000 1.186 196 A CA 1.403 53.472 52.037 0.054 0.000 0.616 196 A CB -0.562 18.466 19.000 0.047 0.000 0.823 196 A HN 1.038 nan 8.150 nan 0.000 0.442 197 D N 0.437 120.876 120.400 0.065 0.000 2.441 197 D HA 0.531 5.171 4.640 -0.000 0.000 0.231 197 D C -0.449 175.899 176.300 0.079 0.000 1.073 197 D CA -0.701 53.344 54.000 0.074 0.000 0.850 197 D CB 0.386 41.226 40.800 0.067 0.000 1.062 197 D HN 0.102 nan 8.370 nan 0.000 0.524 198 L N 2.291 123.571 121.223 0.095 0.000 2.525 198 L HA 0.231 4.571 4.340 -0.000 0.000 0.278 198 L C 1.573 178.497 176.870 0.090 0.000 1.218 198 L CA -0.158 54.744 54.840 0.103 0.000 0.878 198 L CB 0.589 42.730 42.059 0.136 0.000 1.127 198 L HN 0.669 nan 8.230 nan 0.000 0.492 199 S N 3.133 118.882 115.700 0.082 0.000 2.655 199 S HA 0.170 4.640 4.470 -0.000 0.000 0.265 199 S C 1.056 175.674 174.600 0.031 0.000 1.240 199 S CA -0.156 58.078 58.200 0.058 0.000 0.986 199 S CB 0.854 64.097 63.200 0.073 0.000 0.985 199 S HN 0.673 nan 8.310 nan 0.000 0.562 200 E N 1.055 121.218 120.200 -0.063 0.000 2.085 200 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 200 E C 1.953 178.578 176.600 0.042 0.000 0.994 200 E CA 1.741 58.003 56.400 -0.230 0.000 0.801 200 E CB -0.900 28.587 29.700 -0.355 0.000 0.743 200 E HN 0.748 nan 8.360 nan 0.000 0.453 201 A N 1.830 124.701 122.820 0.085 0.000 1.841 201 A HA -0.185 4.135 4.320 -0.000 0.000 0.214 201 A C 1.949 179.617 177.584 0.141 0.000 1.195 201 A CA 1.837 53.953 52.037 0.132 0.000 0.611 201 A CB -0.708 18.363 19.000 0.118 0.000 0.835 201 A HN 0.290 nan 8.150 nan 0.000 0.443 202 D N -0.779 119.693 120.400 0.120 0.000 2.190 202 D HA -0.179 4.461 4.640 -0.000 0.000 0.200 202 D C 1.726 178.109 176.300 0.137 0.000 0.992 202 D CA 1.790 55.856 54.000 0.111 0.000 0.854 202 D CB -0.362 40.496 40.800 0.097 0.000 0.936 202 D HN 0.430 nan 8.370 nan 0.000 0.462 203 M N 0.981 120.703 119.600 0.203 0.000 2.254 203 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 203 M C 1.892 178.318 176.300 0.211 0.000 1.066 203 M CA 1.206 56.667 55.300 0.267 0.000 1.123 203 M CB -0.029 32.830 32.600 0.431 0.000 1.388 203 M HN -0.274 nan 8.290 nan 0.000 0.425 204 K N -0.094 120.450 120.400 0.240 0.000 2.097 204 K HA -0.057 4.263 4.320 -0.000 0.000 0.206 204 K C 2.156 178.775 176.600 0.032 0.000 1.049 204 K CA 1.719 58.063 56.287 0.096 0.000 0.933 204 K CB -0.773 31.815 32.500 0.145 0.000 0.717 204 K HN 0.600 nan 8.250 nan 0.000 0.442 205 R N -0.003 120.533 120.500 0.061 0.000 2.148 205 R HA 0.014 4.354 4.340 -0.000 0.000 0.223 205 R C 2.324 178.624 176.300 0.001 0.000 1.088 205 R CA 1.057 57.175 56.100 0.030 0.000 0.985 205 R CB -0.389 29.938 30.300 0.045 0.000 0.880 205 R HN 0.131 nan 8.270 nan 0.000 0.451 206 V N -0.036 119.890 119.914 0.020 0.000 2.283 206 V HA -0.162 3.958 4.120 -0.000 0.000 0.243 206 V C 2.101 178.167 176.094 -0.048 0.000 1.039 206 V CA 1.408 63.713 62.300 0.008 0.000 1.016 206 V CB -0.185 31.683 31.823 0.076 0.000 0.650 206 V HN 0.091 nan 8.190 nan 0.000 0.449 207 V N -0.133 119.723 119.914 -0.098 0.000 2.913 207 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 207 V C 2.091 178.051 176.094 -0.224 0.000 1.098 207 V CA 1.450 63.586 62.300 -0.273 0.000 1.121 207 V CB -0.491 31.059 31.823 -0.456 0.000 0.714 207 V HN 0.426 nan 8.190 nan 0.000 0.487 208 L N -0.981 120.161 121.223 -0.136 0.000 2.168 208 L HA -0.027 4.313 4.340 -0.000 0.000 0.203 208 L C 2.644 179.439 176.870 -0.126 0.000 1.078 208 L CA 1.265 56.036 54.840 -0.115 0.000 0.780 208 L CB -0.523 41.503 42.059 -0.056 0.000 0.939 208 L HN 0.320 nan 8.230 nan 0.000 0.451 209 S N 0.475 116.109 115.700 -0.110 0.000 2.359 209 S HA -0.218 4.252 4.470 -0.000 0.000 0.224 209 S C 1.960 176.456 174.600 -0.173 0.000 1.035 209 S CA 1.640 59.766 58.200 -0.122 0.000 1.018 209 S CB -0.249 62.883 63.200 -0.113 0.000 0.876 209 S HN 0.285 nan 8.310 nan 0.000 0.448 210 L N 1.687 122.796 121.223 -0.190 0.000 2.046 210 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 210 L C 2.304 178.990 176.870 -0.307 0.000 1.077 210 L CA 1.713 56.412 54.840 -0.235 0.000 0.747 210 L CB -1.016 40.922 42.059 -0.200 0.000 0.896 210 L HN 0.223 nan 8.230 nan 0.000 0.432 211 V N -0.311 119.410 119.914 -0.322 0.000 2.332 211 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 211 V C 2.512 178.351 176.094 -0.425 0.000 1.055 211 V CA 2.176 64.226 62.300 -0.417 0.000 1.038 211 V CB -1.014 30.599 31.823 -0.350 0.000 0.651 211 V HN 0.596 nan 8.190 nan 0.000 0.450 212 T N 0.054 114.454 114.554 -0.257 0.000 2.592 212 T HA -0.353 3.997 4.350 -0.000 0.000 0.267 212 T C 1.838 176.455 174.700 -0.138 0.000 1.060 212 T CA 2.429 64.445 62.100 -0.141 0.000 1.167 212 T CB -0.367 68.447 68.868 -0.090 0.000 0.863 212 T HN 0.356 nan 8.240 nan 0.000 0.431 213 M N 0.242 119.709 119.600 -0.221 0.000 2.213 213 M HA 0.002 4.482 4.480 -0.000 0.000 0.263 213 M C 2.229 178.401 176.300 -0.213 0.000 1.062 213 M CA 1.334 56.463 55.300 -0.284 0.000 1.105 213 M CB -0.501 31.793 32.600 -0.511 0.000 1.385 213 M HN 0.201 nan 8.290 nan 0.000 0.417 214 L N -1.171 119.897 121.223 -0.259 0.000 2.141 214 L HA -0.227 4.113 4.340 -0.000 0.000 0.209 214 L C 2.370 179.281 176.870 0.068 0.000 1.094 214 L CA 1.001 55.717 54.840 -0.207 0.000 0.763 214 L CB -0.900 40.808 42.059 -0.585 0.000 0.908 214 L HN 0.360 nan 8.230 nan 0.000 0.437 215 H N -0.460 118.604 119.070 -0.011 0.000 2.470 215 H HA -0.032 4.524 4.556 -0.000 0.000 0.289 215 H C 1.683 176.995 175.328 -0.027 0.000 1.033 215 H CA 1.183 57.224 56.048 -0.011 0.000 1.331 215 H CB -0.288 29.465 29.762 -0.014 0.000 1.414 215 H HN 0.448 nan 8.280 nan 0.000 0.545 216 D N 0.180 120.639 120.400 0.099 0.000 2.325 216 D HA 0.068 4.708 4.640 -0.000 0.000 0.225 216 D C 0.198 176.544 176.300 0.077 0.000 1.096 216 D CA -0.162 53.879 54.000 0.068 0.000 0.844 216 D CB 0.014 40.854 40.800 0.066 0.000 0.925 216 D HN 0.157 nan 8.370 nan 0.000 0.513 217 N N -0.235 118.512 118.700 0.077 0.000 2.503 217 N HA 0.145 4.885 4.740 -0.000 0.000 0.287 217 N C -1.530 174.034 175.510 0.090 0.000 1.096 217 N CA -0.313 52.807 53.050 0.117 0.000 0.936 217 N CB 2.186 40.753 38.487 0.134 0.000 1.570 217 N HN 0.024 nan 8.380 nan 0.000 0.504 218 K N 3.077 123.533 120.400 0.094 0.000 2.262 218 K HA 0.441 4.761 4.320 -0.000 0.000 0.288 218 K C 0.130 176.783 176.600 0.089 0.000 1.090 218 K CA -0.276 56.053 56.287 0.070 0.000 0.918 218 K CB -0.204 32.327 32.500 0.053 0.000 1.139 218 K HN 0.363 nan 8.250 nan 0.000 0.462 219 L N 1.033 122.301 121.223 0.075 0.000 2.354 219 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 219 L C 1.615 178.534 176.870 0.082 0.000 1.005 219 L CA -0.775 54.106 54.840 0.067 0.000 0.819 219 L CB 2.239 44.316 42.059 0.030 0.000 1.311 219 L HN 0.657 nan 8.230 nan 0.000 0.423 220 S N 0.563 116.314 115.700 0.085 0.000 2.348 220 S HA 0.008 4.478 4.470 -0.000 0.000 0.219 220 S C 0.540 175.231 174.600 0.151 0.000 1.033 220 S CA 0.475 58.746 58.200 0.118 0.000 0.974 220 S CB 0.144 63.418 63.200 0.124 0.000 0.868 220 S HN 0.637 nan 8.310 nan 0.000 0.459 221 K N 0.225 120.699 120.400 0.123 0.000 2.375 221 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 221 K C -2.034 174.600 176.600 0.057 0.000 0.942 221 K CA -1.046 55.321 56.287 0.132 0.000 0.806 221 K CB 1.831 34.407 32.500 0.126 0.000 1.227 221 K HN 0.258 nan 8.250 nan 0.000 0.430 222 L N 2.006 123.258 121.223 0.048 0.000 2.362 222 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 222 L C -1.348 175.541 176.870 0.031 0.000 0.998 222 L CA 0.137 54.974 54.840 -0.007 0.000 0.820 222 L CB 2.179 44.194 42.059 -0.075 0.000 1.270 222 L HN 0.596 nan 8.230 nan 0.000 0.415 223 T N 4.363 118.925 114.554 0.014 0.000 2.792 223 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 223 T C -0.654 174.042 174.700 -0.007 0.000 0.990 223 T CA -0.425 61.711 62.100 0.060 0.000 0.960 223 T CB 1.460 70.382 68.868 0.090 0.000 0.939 223 T HN 0.362 nan 8.240 nan 0.000 0.439 224 V N 4.075 124.025 119.914 0.059 0.000 2.398 224 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 224 V C -0.111 176.009 176.094 0.043 0.000 1.026 224 V CA -0.725 61.575 62.300 -0.000 0.000 0.868 224 V CB 1.680 33.561 31.823 0.096 0.000 0.982 224 V HN 0.713 nan 8.190 nan 0.000 0.443 225 V N 5.564 125.378 119.914 -0.167 0.000 2.370 225 V HA 0.424 4.544 4.120 -0.000 0.000 0.283 225 V C -0.507 175.573 176.094 -0.024 0.000 1.023 225 V CA -0.426 61.830 62.300 -0.074 0.000 0.857 225 V CB 1.346 32.892 31.823 -0.461 0.000 0.985 225 V HN 0.679 nan 8.190 nan 0.000 0.443 226 F N 3.406 123.322 119.950 -0.057 0.000 2.406 226 F HA 0.358 4.885 4.527 -0.000 0.000 0.358 226 F C 1.260 177.056 175.800 -0.006 0.000 1.161 226 F CA -0.281 57.667 58.000 -0.086 0.000 1.185 226 F CB 0.613 39.496 39.000 -0.195 0.000 1.421 226 F HN 0.535 nan 8.300 nan 0.000 0.576 227 E N 5.343 125.609 120.200 0.110 0.000 2.411 227 E HA 0.268 4.617 4.350 -0.000 0.000 0.228 227 E C -0.303 176.347 176.600 0.084 0.000 1.169 227 E CA 0.039 56.510 56.400 0.117 0.000 1.421 227 E CB 0.227 30.007 29.700 0.134 0.000 1.333 227 E HN 0.598 nan 8.360 nan 0.000 0.434 228 I N -3.384 117.248 120.570 0.102 0.000 3.229 228 I HA 0.364 4.534 4.170 -0.000 0.000 0.313 228 I C -1.072 175.127 176.117 0.136 0.000 1.317 228 I CA -1.420 59.938 61.300 0.096 0.000 0.940 228 I CB 1.630 39.669 38.000 0.065 0.000 1.315 228 I HN -0.278 nan 8.210 nan 0.000 0.484 229 N N 2.259 121.032 118.700 0.122 0.000 2.438 229 N HA 0.594 5.334 4.740 -0.000 0.000 0.282 229 N C -0.901 174.707 175.510 0.163 0.000 1.037 229 N CA -0.423 52.704 53.050 0.128 0.000 0.942 229 N CB 2.193 40.740 38.487 0.100 0.000 1.136 229 N HN 0.640 nan 8.380 nan 0.000 0.481 230 V N -1.242 118.775 119.914 0.172 0.000 2.569 230 V HA 0.338 4.458 4.120 -0.000 0.000 0.301 230 V C 0.016 176.265 176.094 0.259 0.000 1.044 230 V CA -1.181 61.246 62.300 0.212 0.000 0.874 230 V CB 1.881 33.861 31.823 0.261 0.000 1.002 230 V HN 0.500 nan 8.190 nan 0.000 0.424 231 D N 3.319 123.850 120.400 0.219 0.000 2.667 231 D HA -0.070 4.570 4.640 -0.000 0.000 0.226 231 D C 1.154 177.637 176.300 0.305 0.000 1.137 231 D CA 0.809 54.926 54.000 0.196 0.000 0.855 231 D CB 1.073 41.960 40.800 0.145 0.000 1.194 231 D HN 0.771 nan 8.370 nan 0.000 0.492 232 K N 2.409 122.926 120.400 0.196 0.000 2.063 232 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 232 K C 1.725 178.495 176.600 0.283 0.000 1.048 232 K CA 1.088 57.515 56.287 0.232 0.000 0.928 232 K CB 0.034 32.513 32.500 -0.035 0.000 0.713 232 K HN 0.412 nan 8.250 nan 0.000 0.442 233 N N 0.956 119.761 118.700 0.176 0.000 2.120 233 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 233 N C 1.757 177.394 175.510 0.212 0.000 1.024 233 N CA 0.961 54.104 53.050 0.155 0.000 0.852 233 N CB -0.228 38.315 38.487 0.094 0.000 1.003 233 N HN 0.064 nan 8.380 nan 0.000 0.424 234 L N 0.467 121.829 121.223 0.232 0.000 2.093 234 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 234 L C 2.043 179.140 176.870 0.378 0.000 1.085 234 L CA 1.122 56.138 54.840 0.293 0.000 0.755 234 L CB -0.896 41.311 42.059 0.245 0.000 0.904 234 L HN 0.022 nan 8.230 nan 0.000 0.435 235 F N 0.491 120.569 119.950 0.213 0.000 2.126 235 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 235 F C 2.710 178.617 175.800 0.178 0.000 1.096 235 F CA 2.115 60.179 58.000 0.107 0.000 1.255 235 F CB -0.373 38.588 39.000 -0.064 0.000 0.997 235 F HN 0.099 nan 8.300 nan 0.000 0.479 236 R N -0.763 119.713 120.500 -0.039 0.000 2.090 236 R HA -0.176 4.164 4.340 -0.000 0.000 0.228 236 R C 2.391 178.646 176.300 -0.075 0.000 1.110 236 R CA 1.476 57.472 56.100 -0.174 0.000 0.973 236 R CB -0.847 29.451 30.300 -0.004 0.000 0.869 236 R HN 0.392 nan 8.270 nan 0.000 0.440 237 F N 0.909 120.834 119.950 -0.042 0.000 2.126 237 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 237 F C 1.816 177.579 175.800 -0.063 0.000 1.096 237 F CA 1.499 59.490 58.000 -0.014 0.000 1.255 237 F CB -0.632 38.391 39.000 0.038 0.000 0.997 237 F HN 0.062 nan 8.300 nan 0.000 0.479 238 F N 0.081 119.919 119.950 -0.187 0.000 2.126 238 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 238 F C 1.809 177.322 175.800 -0.477 0.000 1.096 238 F CA 1.507 59.340 58.000 -0.278 0.000 1.255 238 F CB -0.566 38.425 39.000 -0.015 0.000 0.997 238 F HN -0.010 nan 8.300 nan 0.000 0.479 239 L N 0.958 121.898 121.223 -0.472 0.000 1.976 239 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 239 L C 2.380 178.609 176.870 -1.067 0.000 1.071 239 L CA 2.209 56.550 54.840 -0.832 0.000 0.746 239 L CB -1.307 40.325 42.059 -0.712 0.000 0.890 239 L HN 0.242 nan 8.230 nan 0.000 0.432 240 E N -1.935 117.938 120.200 -0.545 0.000 2.150 240 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 240 E C 1.905 178.382 176.600 -0.205 0.000 0.985 240 E CA 1.475 57.770 56.400 -0.174 0.000 0.814 240 E CB -0.451 29.298 29.700 0.082 0.000 0.752 240 E HN 0.385 nan 8.360 nan 0.000 0.466 241 T N 1.392 115.639 114.554 -0.513 0.000 2.821 241 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 241 T C 1.746 176.215 174.700 -0.385 0.000 1.046 241 T CA 0.737 62.532 62.100 -0.509 0.000 1.139 241 T CB -0.161 68.168 68.868 -0.898 0.000 0.871 241 T HN 0.044 nan 8.240 nan 0.000 0.454 242 L N 0.582 121.430 121.223 -0.625 0.000 2.005 242 L HA 0.032 4.372 4.340 -0.000 0.000 0.207 242 L C 1.940 178.689 176.870 -0.201 0.000 1.072 242 L CA 1.799 56.307 54.840 -0.554 0.000 0.744 242 L CB -0.862 40.701 42.059 -0.826 0.000 0.895 242 L HN 0.095 nan 8.230 nan 0.000 0.433 243 F N -0.832 118.967 119.950 -0.251 0.000 2.065 243 F HA -0.264 4.263 4.527 -0.000 0.000 0.298 243 F C 2.581 178.257 175.800 -0.207 0.000 1.112 243 F CA 1.771 59.534 58.000 -0.395 0.000 1.212 243 F CB -1.629 36.849 39.000 -0.869 0.000 0.975 243 F HN 0.219 nan 8.300 nan 0.000 0.476 244 Y N 0.948 121.352 120.300 0.174 0.000 2.163 244 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 244 Y C 2.362 178.369 175.900 0.179 0.000 1.136 244 Y CA 1.652 59.957 58.100 0.342 0.000 1.147 244 Y CB -0.209 38.449 38.460 0.329 0.000 0.987 244 Y HN -0.060 nan 8.280 nan 0.000 0.509 245 E N -0.708 119.664 120.200 0.287 0.000 2.204 245 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 245 E C 1.782 178.457 176.600 0.126 0.000 0.989 245 E CA 0.979 57.474 56.400 0.158 0.000 0.824 245 E CB -0.566 29.174 29.700 0.065 0.000 0.756 245 E HN 0.603 nan 8.360 nan 0.000 0.477 246 Y N 0.667 120.944 120.300 -0.039 0.000 2.395 246 Y HA 0.036 4.586 4.550 -0.000 0.000 0.293 246 Y C 0.889 176.892 175.900 0.171 0.000 1.123 246 Y CA 0.210 58.304 58.100 -0.010 0.000 1.227 246 Y CB 0.044 38.483 38.460 -0.035 0.000 1.012 246 Y HN -0.075 nan 8.280 nan 0.000 0.552 247 M N 2.005 121.613 119.600 0.012 0.000 2.292 247 M HA 0.163 4.643 4.480 -0.000 0.000 0.342 247 M C -0.694 175.562 176.300 -0.075 0.000 1.538 247 M CA 0.210 55.410 55.300 -0.167 0.000 1.163 247 M CB -0.194 32.105 32.600 -0.502 0.000 1.823 247 M HN 0.043 nan 8.290 nan 0.000 0.462 248 T N 3.742 118.314 114.554 0.030 0.000 2.733 248 T HA 0.186 4.536 4.350 -0.000 0.000 0.294 248 T C -0.442 174.296 174.700 0.064 0.000 0.956 248 T CA -0.688 61.431 62.100 0.032 0.000 0.987 248 T CB 0.333 69.173 68.868 -0.047 0.000 0.920 248 T HN 0.522 nan 8.240 nan 0.000 0.470 249 D N 2.916 123.383 120.400 0.111 0.000 2.349 249 D HA 0.006 4.646 4.640 -0.000 0.000 0.266 249 D C 0.620 176.940 176.300 0.032 0.000 1.293 249 D CA 0.038 54.103 54.000 0.108 0.000 0.926 249 D CB 0.533 41.376 40.800 0.071 0.000 1.090 249 D HN 0.507 nan 8.370 nan 0.000 0.502 250 E N 3.221 123.416 120.200 -0.008 0.000 2.569 250 E HA 0.089 4.439 4.350 -0.000 0.000 0.205 250 E C 1.179 177.717 176.600 -0.103 0.000 1.006 250 E CA -0.170 56.210 56.400 -0.033 0.000 0.985 250 E CB 0.542 30.225 29.700 -0.028 0.000 1.060 250 E HN 0.428 nan 8.360 nan 0.000 0.460 251 R N -0.351 120.022 120.500 -0.211 0.000 2.189 251 R HA 0.010 4.350 4.340 -0.000 0.000 0.218 251 R C 0.932 176.861 176.300 -0.619 0.000 1.074 251 R CA 0.974 56.776 56.100 -0.497 0.000 0.991 251 R CB 0.078 29.865 30.300 -0.855 0.000 0.883 251 R HN 0.086 nan 8.270 nan 0.000 0.457 252 F N 0.528 120.398 119.950 -0.132 0.000 2.639 252 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 252 F C 0.413 176.172 175.800 -0.069 0.000 1.097 252 F CA -0.329 57.586 58.000 -0.141 0.000 1.294 252 F CB 0.446 39.330 39.000 -0.193 0.000 1.027 252 F HN -0.348 nan 8.300 nan 0.000 0.550 253 K N 0.879 121.301 120.400 0.038 0.000 2.098 253 K HA 0.367 4.687 4.320 -0.000 0.000 0.261 253 K C 0.608 177.212 176.600 0.007 0.000 0.987 253 K CA -0.198 56.104 56.287 0.025 0.000 0.916 253 K CB 1.492 33.995 32.500 0.004 0.000 1.039 253 K HN 0.131 nan 8.250 nan 0.000 0.455 263 Y N 1.153 121.446 120.300 -0.012 0.000 2.352 263 Y HA 0.573 5.123 4.550 -0.000 0.000 0.326 263 Y C 1.243 177.199 175.900 0.093 0.000 1.166 263 Y CA -0.620 57.499 58.100 0.033 0.000 1.182 263 Y CB 1.418 39.812 38.460 -0.110 0.000 1.216 263 Y HN 0.580 nan 8.280 nan 0.000 0.474 264 I N -0.284 120.486 120.570 0.333 0.000 2.872 264 I HA 0.204 4.374 4.170 -0.000 0.000 0.291 264 I C 0.660 176.848 176.117 0.118 0.000 1.216 264 I CA 0.087 61.504 61.300 0.194 0.000 1.424 264 I CB 0.587 38.680 38.000 0.155 0.000 1.351 264 I HN 0.771 nan 8.210 nan 0.000 0.592 265 K N 4.845 125.259 120.400 0.023 0.000 2.358 265 K HA 0.241 4.561 4.320 -0.000 0.000 0.200 265 K C 0.192 176.529 176.600 -0.437 0.000 1.030 265 K CA 0.244 56.421 56.287 -0.183 0.000 1.097 265 K CB -0.279 32.087 32.500 -0.223 0.000 0.862 265 K HN 0.851 nan 8.250 nan 0.000 0.534 266 H N -1.113 117.995 119.070 0.063 0.000 2.947 266 H HA 0.402 4.958 4.556 -0.000 0.000 0.354 266 H C -1.886 173.479 175.328 0.062 0.000 1.085 266 H CA -1.180 54.902 56.048 0.057 0.000 1.253 266 H CB 1.735 31.532 29.762 0.058 0.000 1.757 266 H HN 0.132 nan 8.280 nan 0.000 0.523 267 L N 2.169 123.501 121.223 0.182 0.000 2.325 267 L HA 0.592 4.932 4.340 -0.000 0.000 0.281 267 L C 0.098 177.025 176.870 0.095 0.000 1.004 267 L CA -0.190 54.732 54.840 0.137 0.000 0.823 267 L CB 1.443 43.599 42.059 0.162 0.000 1.236 267 L HN 0.760 nan 8.230 nan 0.000 0.415 268 G N 4.711 113.562 108.800 0.086 0.000 2.335 268 G HA2 0.582 4.542 3.960 -0.000 0.000 0.316 268 G HA3 0.582 4.542 3.960 -0.000 0.000 0.316 268 G C -1.350 173.565 174.900 0.025 0.000 1.129 268 G CA -0.400 44.717 45.100 0.027 0.000 0.899 268 G HN 0.476 nan 8.290 nan 0.000 0.448 269 V N 2.566 122.391 119.914 -0.149 0.000 2.495 269 V HA 0.373 4.493 4.120 -0.000 0.000 0.298 269 V C -1.161 174.789 176.094 -0.239 0.000 1.031 269 V CA -0.913 61.351 62.300 -0.059 0.000 0.871 269 V CB 1.308 33.120 31.823 -0.018 0.000 0.988 269 V HN 0.659 nan 8.190 nan 0.000 0.432 270 Y N 4.939 125.235 120.300 -0.006 0.000 2.342 270 Y HA 0.729 5.279 4.550 -0.000 0.000 0.338 270 Y C -0.039 175.845 175.900 -0.027 0.000 0.965 270 Y CA -0.403 57.707 58.100 0.018 0.000 1.159 270 Y CB 1.677 40.181 38.460 0.072 0.000 1.157 270 Y HN 0.551 nan 8.280 nan 0.000 0.486 271 I N 3.039 123.569 120.570 -0.066 0.000 2.722 271 I HA 0.338 4.508 4.170 -0.000 0.000 0.295 271 I C -1.159 174.873 176.117 -0.143 0.000 1.161 271 I CA -0.915 60.227 61.300 -0.262 0.000 1.032 271 I CB 1.475 38.938 38.000 -0.895 0.000 1.244 271 I HN 0.517 nan 8.210 nan 0.000 0.421 272 N N 6.351 125.005 118.700 -0.078 0.000 2.452 272 N HA 0.142 4.882 4.740 -0.000 0.000 0.266 272 N C -0.242 175.294 175.510 0.045 0.000 1.209 272 N CA 0.833 53.887 53.050 0.007 0.000 0.929 272 N CB 0.057 38.568 38.487 0.040 0.000 1.063 272 N HN 0.648 nan 8.380 nan 0.000 0.472 273 N N 0.578 119.308 118.700 0.049 0.000 2.862 273 N HA -0.181 4.559 4.740 -0.000 0.000 0.246 273 N C 0.066 175.635 175.510 0.098 0.000 1.111 273 N CA 0.571 53.661 53.050 0.066 0.000 0.688 273 N CB -0.850 37.678 38.487 0.067 0.000 1.018 273 N HN 0.630 nan 8.380 nan 0.000 0.556 274 A N -0.536 122.295 122.820 0.018 0.000 2.272 274 A HA -0.153 4.167 4.320 -0.000 0.000 0.213 274 A C 1.700 179.267 177.584 -0.029 0.000 1.183 274 A CA 1.316 53.326 52.037 -0.044 0.000 0.719 274 A CB 0.019 18.941 19.000 -0.129 0.000 0.771 274 A HN 0.332 nan 8.150 nan 0.000 0.484 275 D N -0.734 119.652 120.400 -0.023 0.000 2.216 275 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 275 D C 2.370 178.616 176.300 -0.089 0.000 0.960 275 D CA 1.844 55.815 54.000 -0.048 0.000 0.861 275 D CB -0.379 40.397 40.800 -0.040 0.000 0.985 275 D HN 0.593 nan 8.370 nan 0.000 0.493 276 T N -1.755 112.699 114.554 -0.166 0.000 2.915 276 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 276 T C 1.751 176.227 174.700 -0.373 0.000 1.071 276 T CA 0.908 62.817 62.100 -0.318 0.000 1.132 276 T CB -0.483 68.092 68.868 -0.489 0.000 0.878 276 T HN 0.130 nan 8.240 nan 0.000 0.479 277 Y N 1.187 121.358 120.300 -0.215 0.000 2.497 277 Y HA 0.416 4.966 4.550 -0.000 0.000 0.265 277 Y C 2.464 178.303 175.900 -0.102 0.000 1.111 277 Y CA -0.395 57.535 58.100 -0.283 0.000 1.288 277 Y CB 0.066 38.026 38.460 -0.834 0.000 1.082 277 Y HN 0.126 nan 8.280 nan 0.000 0.536 278 K N 0.864 121.283 120.400 0.032 0.000 2.103 278 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 278 K C 1.743 178.391 176.600 0.079 0.000 1.048 278 K CA 2.011 58.325 56.287 0.046 0.000 0.930 278 K CB -0.237 32.261 32.500 -0.003 0.000 0.716 278 K HN 0.591 nan 8.250 nan 0.000 0.444 279 E N 0.829 121.058 120.200 0.050 0.000 2.268 279 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 279 E C 1.330 177.968 176.600 0.063 0.000 0.995 279 E CA 0.745 57.168 56.400 0.037 0.000 0.836 279 E CB 0.017 29.717 29.700 0.001 0.000 0.763 279 E HN 0.208 nan 8.360 nan 0.000 0.491 280 E N 1.105 121.391 120.200 0.143 0.000 2.208 280 E HA -0.070 4.280 4.350 -0.000 0.000 0.193 280 E C 2.298 178.962 176.600 0.108 0.000 0.988 280 E CA 0.577 57.067 56.400 0.150 0.000 0.828 280 E CB -0.067 29.840 29.700 0.345 0.000 0.763 280 E HN 0.208 nan 8.360 nan 0.000 0.478 281 V N 2.054 122.073 119.914 0.175 0.000 2.231 281 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 281 V C 2.232 178.406 176.094 0.133 0.000 1.054 281 V CA 1.949 64.339 62.300 0.150 0.000 1.015 281 V CB -0.345 31.578 31.823 0.166 0.000 0.638 281 V HN 0.168 nan 8.190 nan 0.000 0.444 282 E N -0.390 119.867 120.200 0.096 0.000 2.208 282 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 282 E C 2.129 178.773 176.600 0.073 0.000 0.988 282 E CA 0.748 57.202 56.400 0.090 0.000 0.828 282 E CB -0.223 29.515 29.700 0.063 0.000 0.763 282 E HN 0.572 nan 8.360 nan 0.000 0.478 283 K N 0.736 121.137 120.400 0.002 0.000 2.057 283 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 283 K C 2.053 178.576 176.600 -0.128 0.000 1.050 283 K CA 1.118 57.326 56.287 -0.132 0.000 0.935 283 K CB -0.025 32.325 32.500 -0.250 0.000 0.715 283 K HN 0.045 nan 8.250 nan 0.000 0.439 284 A N 1.518 124.324 122.820 -0.022 0.000 1.908 284 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 284 A C 2.111 179.919 177.584 0.373 0.000 1.181 284 A CA 1.888 53.982 52.037 0.096 0.000 0.627 284 A CB -0.564 18.434 19.000 -0.004 0.000 0.818 284 A HN 0.418 nan 8.150 nan 0.000 0.445 285 R N -0.530 120.205 120.500 0.392 0.000 2.075 285 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 285 R C 1.860 178.449 176.300 0.481 0.000 1.126 285 R CA 1.724 58.069 56.100 0.408 0.000 0.963 285 R CB -0.554 29.828 30.300 0.138 0.000 0.858 285 R HN 0.236 nan 8.270 nan 0.000 0.435 286 V N 0.308 120.466 119.914 0.406 0.000 2.287 286 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 286 V C 2.063 178.557 176.094 0.667 0.000 1.053 286 V CA 1.729 64.353 62.300 0.541 0.000 1.027 286 V CB -0.738 31.287 31.823 0.337 0.000 0.646 286 V HN 0.328 nan 8.190 nan 0.000 0.447 287 Y N -0.272 120.214 120.300 0.310 0.000 2.181 287 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 287 Y C 2.513 178.562 175.900 0.248 0.000 1.146 287 Y CA 1.287 59.526 58.100 0.233 0.000 1.164 287 Y CB -1.308 37.249 38.460 0.163 0.000 0.982 287 Y HN 0.468 nan 8.280 nan 0.000 0.515 288 Y N -0.368 120.185 120.300 0.421 0.000 2.081 288 Y HA -0.352 4.197 4.550 -0.000 0.000 0.280 288 Y C 2.355 178.481 175.900 0.376 0.000 1.163 288 Y CA 1.868 60.194 58.100 0.377 0.000 1.135 288 Y CB -1.363 37.374 38.460 0.461 0.000 0.970 288 Y HN 0.048 nan 8.280 nan 0.000 0.498 289 F N 1.192 120.942 119.950 -0.333 0.000 2.186 289 F HA 0.049 4.576 4.527 -0.000 0.000 0.299 289 F C 2.410 178.056 175.800 -0.256 0.000 1.090 289 F CA 1.626 59.297 58.000 -0.548 0.000 1.307 289 F CB -0.912 37.937 39.000 -0.251 0.000 1.019 289 F HN 0.153 nan 8.300 nan 0.000 0.489 290 G N -0.695 108.061 108.800 -0.074 0.000 2.446 290 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.217 290 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.217 290 G C 1.663 176.475 174.900 -0.146 0.000 1.168 290 G CA 1.504 46.575 45.100 -0.048 0.000 0.771 290 G HN 0.383 nan 8.290 nan 0.000 0.551 291 T N -0.342 114.155 114.554 -0.095 0.000 2.708 291 T HA -0.157 4.192 4.350 -0.000 0.000 0.266 291 T C 2.021 176.739 174.700 0.029 0.000 1.037 291 T CA 1.341 63.396 62.100 -0.076 0.000 1.146 291 T CB -0.326 68.470 68.868 -0.120 0.000 0.865 291 T HN 0.338 nan 8.240 nan 0.000 0.435 292 Y N 0.487 120.703 120.300 -0.141 0.000 2.293 292 Y HA -0.087 4.463 4.550 -0.000 0.000 0.291 292 Y C 2.177 177.831 175.900 -0.411 0.000 1.137 292 Y CA 0.543 58.538 58.100 -0.176 0.000 1.202 292 Y CB -0.429 37.736 38.460 -0.492 0.000 0.990 292 Y HN 0.306 nan 8.280 nan 0.000 0.537 293 Y N 0.119 119.881 120.300 -0.897 0.000 2.200 293 Y HA -0.145 4.405 4.550 -0.000 0.000 0.290 293 Y C 2.379 177.981 175.900 -0.496 0.000 1.137 293 Y CA 1.539 59.101 58.100 -0.897 0.000 1.163 293 Y CB -0.749 37.014 38.460 -1.162 0.000 0.988 293 Y HN 0.117 nan 8.280 nan 0.000 0.518 294 A N -0.563 122.066 122.820 -0.318 0.000 1.858 294 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 294 A C 2.496 179.913 177.584 -0.279 0.000 1.190 294 A CA 2.077 53.965 52.037 -0.248 0.000 0.617 294 A CB -1.622 17.324 19.000 -0.090 0.000 0.827 294 A HN 0.538 nan 8.150 nan 0.000 0.443 295 S N -0.688 114.879 115.700 -0.223 0.000 2.368 295 S HA -0.340 4.130 4.470 -0.000 0.000 0.226 295 S C 2.182 176.581 174.600 -0.335 0.000 1.044 295 S CA 2.153 60.241 58.200 -0.187 0.000 1.062 295 S CB -0.524 62.628 63.200 -0.080 0.000 0.931 295 S HN 0.657 nan 8.310 nan 0.000 0.440 296 Q N 0.122 119.568 119.800 -0.591 0.000 2.077 296 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 296 Q C 2.391 178.186 176.000 -0.342 0.000 0.989 296 Q CA 1.968 57.453 55.803 -0.529 0.000 0.853 296 Q CB -0.379 27.956 28.738 -0.672 0.000 0.907 296 Q HN 0.583 nan 8.270 nan 0.000 0.418 297 L N 0.022 120.988 121.223 -0.428 0.000 2.017 297 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 297 L C 2.344 179.135 176.870 -0.132 0.000 1.073 297 L CA 1.010 55.674 54.840 -0.294 0.000 0.745 297 L CB -0.463 41.385 42.059 -0.353 0.000 0.894 297 L HN 0.256 nan 8.230 nan 0.000 0.432 298 I N 0.044 120.558 120.570 -0.094 0.000 2.179 298 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 298 I C 2.813 178.995 176.117 0.108 0.000 1.088 298 I CA 1.308 62.636 61.300 0.046 0.000 1.357 298 I CB -0.495 37.577 38.000 0.119 0.000 1.051 298 I HN 0.187 nan 8.210 nan 0.000 0.409 299 A N 0.896 123.756 122.820 0.068 0.000 1.972 299 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 299 A C 1.644 179.202 177.584 -0.043 0.000 1.169 299 A CA 0.911 53.005 52.037 0.094 0.000 0.635 299 A CB -0.836 18.180 19.000 0.027 0.000 0.810 299 A HN 0.369 nan 8.150 nan 0.000 0.446 300 A N 0.970 123.762 122.820 -0.046 0.000 2.566 300 A HA 0.429 4.749 4.320 -0.000 0.000 0.245 300 A C -2.250 175.240 177.584 -0.157 0.000 1.056 300 A CA -0.772 51.193 52.037 -0.122 0.000 0.757 300 A CB -0.461 18.584 19.000 0.074 0.000 0.979 300 A HN 0.302 nan 8.150 nan 0.000 0.508 301 P HA 0.163 nan 4.420 nan 0.000 0.272 301 P C 0.732 178.018 177.300 -0.023 0.000 1.240 301 P CA -0.220 62.791 63.100 -0.148 0.000 0.791 301 P CB 0.666 32.253 31.700 -0.189 0.000 0.978 302 S N 0.489 116.154 115.700 -0.059 0.000 2.481 302 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 302 S C 1.456 176.003 174.600 -0.089 0.000 0.996 302 S CA 0.832 58.998 58.200 -0.056 0.000 0.942 302 S CB -0.880 62.280 63.200 -0.067 0.000 0.768 302 S HN 0.625 nan 8.310 nan 0.000 0.520 303 N N 0.790 119.442 118.700 -0.079 0.000 2.331 303 N HA -0.105 4.635 4.740 -0.000 0.000 0.180 303 N C 1.205 176.616 175.510 -0.165 0.000 1.019 303 N CA 1.125 54.113 53.050 -0.104 0.000 0.881 303 N CB -0.638 37.768 38.487 -0.136 0.000 0.972 303 N HN 0.442 nan 8.380 nan 0.000 0.435 304 Y N 0.677 120.943 120.300 -0.057 0.000 2.177 304 Y HA 0.141 4.691 4.550 -0.000 0.000 0.291 304 Y C 1.244 177.111 175.900 -0.056 0.000 1.117 304 Y CA 0.554 58.653 58.100 -0.002 0.000 1.114 304 Y CB -0.309 38.213 38.460 0.104 0.000 1.017 304 Y HN 0.114 nan 8.280 nan 0.000 0.505 305 C N 3.182 122.538 119.300 0.094 0.000 2.168 305 C HA 0.416 4.876 4.460 -0.000 0.000 0.333 305 C C -0.189 174.733 174.990 -0.114 0.000 1.106 305 C CA -0.950 58.064 59.018 -0.006 0.000 1.574 305 C CB -2.756 24.987 27.740 0.005 0.000 2.055 305 C HN 0.539 nan 8.230 nan 0.000 0.473 306 N N 4.383 122.936 118.700 -0.244 0.000 2.531 306 N HA 0.655 5.395 4.740 -0.000 0.000 0.290 306 N C -2.393 172.950 175.510 -0.279 0.000 1.257 306 N CA -1.754 51.023 53.050 -0.455 0.000 0.863 306 N CB 0.620 38.354 38.487 -1.254 0.000 1.320 306 N HN 0.057 nan 8.380 nan 0.000 0.538 307 P HA -0.165 nan 4.420 nan 0.000 0.216 307 P C 1.129 178.419 177.300 -0.017 0.000 1.153 307 P CA 0.977 64.051 63.100 -0.043 0.000 0.858 307 P CB 0.140 31.870 31.700 0.051 0.000 0.789 308 V N 0.304 120.201 119.914 -0.029 0.000 2.307 308 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 308 V C 2.573 178.669 176.094 0.003 0.000 1.045 308 V CA 2.472 64.789 62.300 0.028 0.000 1.024 308 V CB -1.762 30.113 31.823 0.086 0.000 0.651 308 V HN 0.263 nan 8.190 nan 0.000 0.449 309 S N -0.193 115.479 115.700 -0.045 0.000 2.402 309 S HA -0.101 4.368 4.470 -0.000 0.000 0.229 309 S C 2.033 176.629 174.600 -0.007 0.000 1.021 309 S CA 1.242 59.431 58.200 -0.018 0.000 0.974 309 S CB -0.495 62.688 63.200 -0.029 0.000 0.800 309 S HN 0.479 nan 8.310 nan 0.000 0.484 310 L N 2.007 123.214 121.223 -0.027 0.000 2.005 310 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 310 L C 2.928 179.805 176.870 0.013 0.000 1.072 310 L CA 1.835 56.666 54.840 -0.016 0.000 0.744 310 L CB -0.758 41.282 42.059 -0.031 0.000 0.895 310 L HN 0.610 nan 8.230 nan 0.000 0.433 311 S N -0.371 115.343 115.700 0.023 0.000 2.368 311 S HA -0.194 4.276 4.470 -0.000 0.000 0.225 311 S C 1.688 176.310 174.600 0.036 0.000 1.030 311 S CA 1.311 59.538 58.200 0.046 0.000 0.999 311 S CB -0.714 62.529 63.200 0.073 0.000 0.844 311 S HN 0.451 nan 8.310 nan 0.000 0.459 312 N N 2.898 121.617 118.700 0.032 0.000 2.094 312 N HA -0.034 4.706 4.740 -0.000 0.000 0.191 312 N C 1.948 177.471 175.510 0.022 0.000 1.023 312 N CA 1.692 54.755 53.050 0.022 0.000 0.857 312 N CB -1.012 37.494 38.487 0.032 0.000 1.013 312 N HN 0.642 nan 8.380 nan 0.000 0.426 313 A N 0.662 123.510 122.820 0.047 0.000 1.930 313 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 313 A C 2.355 180.007 177.584 0.113 0.000 1.175 313 A CA 1.820 53.914 52.037 0.095 0.000 0.627 313 A CB -0.745 18.305 19.000 0.083 0.000 0.815 313 A HN 0.327 nan 8.150 nan 0.000 0.443 314 A N -0.467 122.397 122.820 0.074 0.000 1.873 314 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 314 A C 2.212 179.773 177.584 -0.039 0.000 1.186 314 A CA 1.704 53.779 52.037 0.064 0.000 0.616 314 A CB -1.062 17.979 19.000 0.068 0.000 0.823 314 A HN 0.382 nan 8.150 nan 0.000 0.442 315 V N 0.275 120.109 119.914 -0.133 0.000 2.282 315 V HA -0.348 3.772 4.120 -0.000 0.000 0.249 315 V C 2.589 178.468 176.094 -0.358 0.000 1.057 315 V CA 2.602 64.632 62.300 -0.449 0.000 1.032 315 V CB -0.781 30.797 31.823 -0.408 0.000 0.645 315 V HN 0.819 nan 8.190 nan 0.000 0.447 316 E N -0.299 119.821 120.200 -0.135 0.000 2.077 316 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 316 E C 2.155 178.732 176.600 -0.038 0.000 0.989 316 E CA 1.654 58.021 56.400 -0.055 0.000 0.800 316 E CB -0.169 29.567 29.700 0.059 0.000 0.746 316 E HN 0.488 nan 8.360 nan 0.000 0.452 317 L N 0.615 121.847 121.223 0.016 0.000 2.056 317 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 317 L C 2.264 179.114 176.870 -0.034 0.000 1.078 317 L CA 2.066 56.912 54.840 0.010 0.000 0.749 317 L CB -0.592 41.467 42.059 0.001 0.000 0.901 317 L HN 0.183 nan 8.230 nan 0.000 0.433 318 A N -1.001 121.786 122.820 -0.055 0.000 1.902 318 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 318 A C 2.219 179.824 177.584 0.036 0.000 1.181 318 A CA 1.935 53.976 52.037 0.006 0.000 0.623 318 A CB -0.609 18.414 19.000 0.038 0.000 0.818 318 A HN 0.656 nan 8.150 nan 0.000 0.443 319 Q N -0.461 119.314 119.800 -0.042 0.000 2.079 319 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 319 Q C 1.982 177.976 176.000 -0.010 0.000 0.974 319 Q CA 1.617 57.427 55.803 0.012 0.000 0.840 319 Q CB -0.164 28.555 28.738 -0.032 0.000 0.898 319 Q HN 0.628 nan 8.270 nan 0.000 0.430 320 K N 0.159 120.524 120.400 -0.059 0.000 2.283 320 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 320 K C 1.486 178.059 176.600 -0.045 0.000 1.048 320 K CA 0.738 56.971 56.287 -0.090 0.000 0.948 320 K CB 0.172 32.564 32.500 -0.182 0.000 0.742 320 K HN 0.203 nan 8.250 nan 0.000 0.458 321 L N 0.190 121.406 121.223 -0.011 0.000 2.693 321 L HA 0.113 4.453 4.340 -0.000 0.000 0.235 321 L C 0.088 176.984 176.870 0.043 0.000 1.127 321 L CA -0.183 54.659 54.840 0.004 0.000 0.914 321 L CB 0.074 42.128 42.059 -0.008 0.000 1.193 321 L HN 0.225 nan 8.230 nan 0.000 0.502 322 N N 1.111 119.843 118.700 0.053 0.000 2.747 322 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 322 N C -0.324 175.247 175.510 0.102 0.000 1.107 322 N CA 0.631 53.724 53.050 0.071 0.000 0.707 322 N CB -0.986 37.528 38.487 0.046 0.000 1.054 322 N HN 0.267 nan 8.380 nan 0.000 0.555 323 L N 0.891 122.199 121.223 0.142 0.000 2.357 323 L HA 0.399 4.739 4.340 -0.000 0.000 0.273 323 L C 1.293 178.288 176.870 0.209 0.000 1.080 323 L CA -0.344 54.605 54.840 0.182 0.000 0.803 323 L CB 0.733 42.910 42.059 0.196 0.000 1.174 323 L HN 0.187 nan 8.230 nan 0.000 0.443 324 E N 2.459 122.744 120.200 0.142 0.000 2.392 324 E HA 0.285 4.635 4.350 -0.000 0.000 0.264 324 E C -1.038 175.671 176.600 0.182 0.000 1.024 324 E CA -0.045 56.396 56.400 0.068 0.000 0.903 324 E CB 0.563 30.261 29.700 -0.002 0.000 0.963 324 E HN 0.503 nan 8.360 nan 0.000 0.432 325 Y N -1.446 118.895 120.300 0.069 0.000 2.562 325 Y HA 0.763 5.313 4.550 -0.000 0.000 0.345 325 Y C -0.528 175.417 175.900 0.075 0.000 1.045 325 Y CA -1.564 56.596 58.100 0.100 0.000 1.028 325 Y CB 1.903 40.429 38.460 0.110 0.000 1.297 325 Y HN 0.570 nan 8.280 nan 0.000 0.463 326 K N 3.328 123.884 120.400 0.261 0.000 2.535 326 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 326 K C -2.153 174.644 176.600 0.329 0.000 0.942 326 K CA -0.683 55.724 56.287 0.199 0.000 0.798 326 K CB 1.537 34.088 32.500 0.085 0.000 1.267 326 K HN 0.772 nan 8.250 nan 0.000 0.434 327 I N 5.319 126.067 120.570 0.296 0.000 2.354 327 I HA 0.235 4.404 4.170 -0.000 0.000 0.286 327 I C -0.588 175.665 176.117 0.228 0.000 1.007 327 I CA -0.949 60.515 61.300 0.272 0.000 1.167 327 I CB 0.930 39.068 38.000 0.230 0.000 1.320 327 I HN 0.549 nan 8.210 nan 0.000 0.458 328 L N 6.233 127.610 121.223 0.257 0.000 2.313 328 L HA 0.450 4.790 4.340 -0.000 0.000 0.282 328 L C 1.017 177.998 176.870 0.186 0.000 1.092 328 L CA 0.369 55.322 54.840 0.189 0.000 0.831 328 L CB 0.600 42.728 42.059 0.116 0.000 1.159 328 L HN 0.679 nan 8.230 nan 0.000 0.442 329 G N 1.624 110.500 108.800 0.127 0.000 2.535 329 G HA2 0.407 4.367 3.960 -0.000 0.000 0.303 329 G HA3 0.407 4.367 3.960 -0.000 0.000 0.303 329 G C 1.002 175.941 174.900 0.064 0.000 1.237 329 G CA 0.006 45.165 45.100 0.098 0.000 0.986 329 G HN 0.529 nan 8.290 nan 0.000 0.494 330 V N -0.366 119.568 119.914 0.034 0.000 2.407 330 V HA -0.059 4.061 4.120 -0.000 0.000 0.248 330 V C 2.918 179.017 176.094 0.007 0.000 1.055 330 V CA 3.249 65.548 62.300 -0.002 0.000 1.049 330 V CB -1.047 30.759 31.823 -0.029 0.000 0.662 330 V HN 0.906 nan 8.190 nan 0.000 0.455 331 K N -0.024 120.388 120.400 0.019 0.000 2.044 331 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 331 K C 1.967 178.582 176.600 0.025 0.000 1.049 331 K CA 2.212 58.510 56.287 0.020 0.000 0.927 331 K CB -1.190 31.324 32.500 0.023 0.000 0.713 331 K HN 0.779 nan 8.250 nan 0.000 0.443 332 E N 0.009 120.230 120.200 0.036 0.000 2.106 332 E HA -0.001 4.349 4.350 -0.000 0.000 0.192 332 E C 2.164 178.784 176.600 0.034 0.000 0.984 332 E CA 1.062 57.485 56.400 0.040 0.000 0.806 332 E CB -0.175 29.558 29.700 0.054 0.000 0.750 332 E HN 0.496 nan 8.360 nan 0.000 0.458 333 L N 0.754 121.998 121.223 0.034 0.000 2.083 333 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 333 L C 2.251 179.135 176.870 0.023 0.000 1.083 333 L CA 1.225 56.086 54.840 0.034 0.000 0.752 333 L CB -0.337 41.741 42.059 0.032 0.000 0.899 333 L HN 0.134 nan 8.230 nan 0.000 0.433 334 E N 0.098 120.303 120.200 0.010 0.000 2.051 334 E HA -0.244 4.106 4.350 -0.000 0.000 0.192 334 E C 2.120 178.731 176.600 0.018 0.000 0.991 334 E CA 1.180 57.585 56.400 0.009 0.000 0.799 334 E CB -0.029 29.673 29.700 0.003 0.000 0.748 334 E HN 0.446 nan 8.360 nan 0.000 0.449 335 E N 0.498 120.710 120.200 0.020 0.000 2.118 335 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 335 E C 1.852 178.467 176.600 0.025 0.000 0.992 335 E CA 0.761 57.174 56.400 0.021 0.000 0.804 335 E CB 0.028 29.740 29.700 0.021 0.000 0.741 335 E HN 0.200 nan 8.360 nan 0.000 0.458 336 L N 0.096 121.337 121.223 0.031 0.000 2.552 336 L HA 0.001 4.340 4.340 -0.000 0.000 0.227 336 L C 0.356 177.253 176.870 0.043 0.000 1.146 336 L CA 0.402 55.264 54.840 0.038 0.000 0.858 336 L CB -0.061 42.027 42.059 0.048 0.000 0.969 336 L HN 0.063 nan 8.230 nan 0.000 0.451 337 K N -0.401 120.023 120.400 0.040 0.000 3.167 337 K HA -0.193 4.127 4.320 -0.000 0.000 0.272 337 K C 0.080 176.718 176.600 0.063 0.000 1.137 337 K CA 0.481 56.794 56.287 0.044 0.000 0.800 337 K CB -1.514 31.010 32.500 0.041 0.000 1.253 337 K HN 0.287 nan 8.250 nan 0.000 0.497 338 M N 0.486 120.130 119.600 0.073 0.000 3.706 338 M HA 0.042 4.522 4.480 -0.000 0.000 0.204 338 M C 1.651 178.005 176.300 0.090 0.000 1.455 338 M CA 0.408 55.777 55.300 0.116 0.000 1.659 338 M CB 0.209 32.929 32.600 0.199 0.000 1.076 338 M HN 0.408 nan 8.290 nan 0.000 0.577 339 G N 0.244 109.084 108.800 0.067 0.000 2.448 339 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.218 339 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.218 339 G C 1.487 176.409 174.900 0.037 0.000 1.135 339 G CA 0.935 46.058 45.100 0.040 0.000 0.784 339 G HN 0.648 nan 8.290 nan 0.000 0.543 340 A N 0.352 123.214 122.820 0.070 0.000 1.855 340 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 340 A C 2.196 179.808 177.584 0.046 0.000 1.191 340 A CA 1.636 53.706 52.037 0.055 0.000 0.613 340 A CB -0.742 18.290 19.000 0.054 0.000 0.829 340 A HN 0.401 nan 8.150 nan 0.000 0.442 341 Y N 0.691 120.962 120.300 -0.047 0.000 2.145 341 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 341 Y C 1.887 177.746 175.900 -0.069 0.000 1.145 341 Y CA 1.671 59.745 58.100 -0.043 0.000 1.148 341 Y CB -0.716 37.761 38.460 0.029 0.000 0.981 341 Y HN 0.194 nan 8.280 nan 0.000 0.507 342 L N -0.755 120.345 121.223 -0.204 0.000 2.201 342 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 342 L C 2.535 179.266 176.870 -0.231 0.000 1.105 342 L CA 1.291 55.946 54.840 -0.307 0.000 0.775 342 L CB -0.617 41.329 42.059 -0.188 0.000 0.913 342 L HN 0.133 nan 8.230 nan 0.000 0.440 343 S N -0.513 115.059 115.700 -0.213 0.000 2.356 343 S HA -0.162 4.308 4.470 -0.000 0.000 0.223 343 S C 2.035 176.261 174.600 -0.622 0.000 1.032 343 S CA 1.300 59.315 58.200 -0.309 0.000 1.005 343 S CB -0.200 62.843 63.200 -0.261 0.000 0.867 343 S HN 0.181 nan 8.310 nan 0.000 0.449 344 V N 1.338 120.857 119.914 -0.659 0.000 2.332 344 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 344 V C 2.466 178.404 176.094 -0.260 0.000 1.055 344 V CA 1.966 63.892 62.300 -0.624 0.000 1.038 344 V CB -1.249 30.418 31.823 -0.260 0.000 0.651 344 V HN 0.604 nan 8.190 nan 0.000 0.450 345 G N -1.140 107.543 108.800 -0.195 0.000 2.712 345 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.212 345 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.212 345 G C 1.533 176.396 174.900 -0.061 0.000 1.142 345 G CA 0.137 45.178 45.100 -0.098 0.000 0.789 345 G HN 0.438 nan 8.290 nan 0.000 0.535 346 K N 0.219 120.571 120.400 -0.081 0.000 2.089 346 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 346 K C 2.517 179.133 176.600 0.026 0.000 1.048 346 K CA 1.294 57.569 56.287 -0.021 0.000 0.926 346 K CB -0.285 32.220 32.500 0.008 0.000 0.714 346 K HN 0.279 nan 8.250 nan 0.000 0.448 347 G N 0.329 109.167 108.800 0.063 0.000 2.744 347 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.211 347 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.211 347 G C 0.370 175.293 174.900 0.039 0.000 1.143 347 G CA -0.072 45.071 45.100 0.072 0.000 0.788 347 G HN 0.194 nan 8.290 nan 0.000 0.534 348 S N 0.029 115.751 115.700 0.035 0.000 2.586 348 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 348 S C 1.718 176.289 174.600 -0.048 0.000 1.281 348 S CA -0.506 57.717 58.200 0.038 0.000 1.035 348 S CB 0.826 64.099 63.200 0.122 0.000 0.962 348 S HN 0.307 nan 8.310 nan 0.000 0.512 349 M N 3.165 122.652 119.600 -0.188 0.000 2.557 349 M HA 0.169 4.649 4.480 -0.000 0.000 0.259 349 M C -0.880 175.191 176.300 -0.381 0.000 1.086 349 M CA 0.712 55.808 55.300 -0.340 0.000 1.096 349 M CB -0.408 31.893 32.600 -0.499 0.000 1.424 349 M HN 0.543 nan 8.290 nan 0.000 0.488 350 Y N 2.026 122.329 120.300 0.006 0.000 2.341 350 Y HA 0.529 5.079 4.550 -0.000 0.000 0.340 350 Y C -2.311 173.591 175.900 0.003 0.000 0.997 350 Y CA -2.930 55.175 58.100 0.009 0.000 1.149 350 Y CB 0.199 38.670 38.460 0.019 0.000 1.171 350 Y HN 0.007 nan 8.280 nan 0.000 0.494 351 P HA -0.007 nan 4.420 nan 0.000 0.268 351 P C -0.675 176.667 177.300 0.071 0.000 1.205 351 P CA -0.169 62.970 63.100 0.064 0.000 0.771 351 P CB 0.568 32.302 31.700 0.057 0.000 0.858 352 N N 2.575 121.271 118.700 -0.007 0.000 2.407 352 N HA 0.062 4.802 4.740 -0.000 0.000 0.250 352 N C -0.002 175.566 175.510 0.097 0.000 1.236 352 N CA 0.662 53.701 53.050 -0.019 0.000 0.879 352 N CB 0.061 38.337 38.487 -0.351 0.000 1.088 352 N HN 0.206 nan 8.380 nan 0.000 0.450 353 K N 1.779 122.303 120.400 0.207 0.000 2.507 353 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 353 K C -1.306 175.482 176.600 0.313 0.000 0.943 353 K CA -0.528 55.896 56.287 0.228 0.000 0.794 353 K CB 1.622 34.211 32.500 0.148 0.000 1.188 353 K HN 0.409 nan 8.250 nan 0.000 0.428 354 F N 4.088 124.147 119.950 0.182 0.000 2.385 354 F HA 0.453 4.980 4.527 -0.000 0.000 0.360 354 F C -0.088 175.746 175.800 0.057 0.000 1.122 354 F CA -0.989 57.059 58.000 0.080 0.000 1.090 354 F CB 0.551 39.568 39.000 0.028 0.000 1.150 354 F HN 0.387 nan 8.300 nan 0.000 0.472 355 I N 6.184 126.702 120.570 -0.087 0.000 2.342 355 I HA 0.185 4.355 4.170 -0.000 0.000 0.291 355 I C -0.565 175.681 176.117 0.216 0.000 1.010 355 I CA -0.259 61.099 61.300 0.097 0.000 1.308 355 I CB 0.869 38.882 38.000 0.022 0.000 1.400 355 I HN 0.602 nan 8.210 nan 0.000 0.488 356 H N 6.685 125.935 119.070 0.300 0.000 2.991 356 H HA 0.465 5.021 4.556 -0.000 0.000 0.304 356 H C -1.488 174.072 175.328 0.387 0.000 1.040 356 H CA -0.922 55.357 56.048 0.386 0.000 1.410 356 H CB 0.962 30.997 29.762 0.455 0.000 1.529 356 H HN 0.373 nan 8.280 nan 0.000 0.509 357 L N 3.788 125.432 121.223 0.702 0.000 2.331 357 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 357 L C -0.073 177.234 176.870 0.727 0.000 1.022 357 L CA -0.303 54.897 54.840 0.600 0.000 0.812 357 L CB 2.054 44.381 42.059 0.446 0.000 1.257 357 L HN 0.645 nan 8.230 nan 0.000 0.435 358 T N 1.753 116.602 114.554 0.492 0.000 2.928 358 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 358 T C -1.428 173.462 174.700 0.317 0.000 1.000 358 T CA -0.376 61.908 62.100 0.307 0.000 0.989 358 T CB 0.946 69.882 68.868 0.113 0.000 1.005 358 T HN 0.318 nan 8.240 nan 0.000 0.442 359 Y N 2.699 123.129 120.300 0.218 0.000 2.335 359 Y HA 0.658 5.208 4.550 -0.000 0.000 0.338 359 Y C -0.293 175.623 175.900 0.026 0.000 0.977 359 Y CA -0.809 57.389 58.100 0.164 0.000 1.114 359 Y CB 0.972 39.608 38.460 0.293 0.000 1.182 359 Y HN 0.487 nan 8.280 nan 0.000 0.463 360 K N 3.790 123.862 120.400 -0.547 0.000 2.270 360 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 360 K C -0.616 175.568 176.600 -0.694 0.000 0.936 360 K CA -0.644 55.378 56.287 -0.442 0.000 0.809 360 K CB 1.418 33.783 32.500 -0.225 0.000 1.131 360 K HN 0.728 nan 8.250 nan 0.000 0.427 361 S N 1.901 117.385 115.700 -0.360 0.000 2.603 361 S HA 0.143 4.613 4.470 -0.000 0.000 0.268 361 S C 1.355 175.868 174.600 -0.144 0.000 1.317 361 S CA -0.084 57.995 58.200 -0.201 0.000 1.012 361 S CB 1.457 64.668 63.200 0.019 0.000 0.926 361 S HN 0.729 nan 8.310 nan 0.000 0.539 362 K N 1.759 122.111 120.400 -0.081 0.000 2.025 362 K HA 0.101 4.421 4.320 -0.000 0.000 0.207 362 K C 1.293 177.872 176.600 -0.035 0.000 1.049 362 K CA 1.381 57.636 56.287 -0.055 0.000 0.933 362 K CB -1.344 31.142 32.500 -0.025 0.000 0.714 362 K HN 0.777 nan 8.250 nan 0.000 0.438 363 G N 0.767 109.557 108.800 -0.017 0.000 2.485 363 G HA2 0.293 4.253 3.960 -0.000 0.000 0.260 363 G HA3 0.293 4.253 3.960 -0.000 0.000 0.260 363 G C -0.304 174.588 174.900 -0.013 0.000 1.459 363 G CA 0.316 45.410 45.100 -0.010 0.000 1.060 363 G HN 0.595 nan 8.290 nan 0.000 0.546 364 D N -1.322 119.073 120.400 -0.007 0.000 2.424 364 D HA 0.183 4.823 4.640 -0.000 0.000 0.244 364 D C 0.109 176.406 176.300 -0.004 0.000 1.134 364 D CA -0.230 53.766 54.000 -0.007 0.000 0.881 364 D CB 1.034 41.831 40.800 -0.005 0.000 1.191 364 D HN 0.068 nan 8.370 nan 0.000 0.445 365 V N 5.424 125.334 119.914 -0.006 0.000 2.408 365 V HA 0.136 4.256 4.120 -0.000 0.000 0.267 365 V C 1.168 177.261 176.094 -0.002 0.000 1.047 365 V CA -0.056 62.243 62.300 -0.001 0.000 0.937 365 V CB 1.029 32.851 31.823 -0.002 0.000 0.999 365 V HN 0.634 nan 8.190 nan 0.000 0.472 366 K N 2.927 123.328 120.400 0.001 0.000 2.354 366 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 366 K C 0.284 176.875 176.600 -0.016 0.000 1.045 366 K CA -0.041 56.242 56.287 -0.006 0.000 1.026 366 K CB 0.523 33.022 32.500 -0.002 0.000 0.866 366 K HN 0.264 nan 8.250 nan 0.000 0.530 367 K N 1.587 121.982 120.400 -0.008 0.000 2.535 367 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 367 K C -1.723 174.879 176.600 0.004 0.000 0.948 367 K CA -0.338 55.937 56.287 -0.020 0.000 0.796 367 K CB 1.519 34.022 32.500 0.005 0.000 1.216 367 K HN -0.197 nan 8.250 nan 0.000 0.432 368 K N 4.134 124.528 120.400 -0.009 0.000 2.307 368 K HA 0.542 4.862 4.320 -0.000 0.000 0.263 368 K C -0.523 176.132 176.600 0.091 0.000 0.973 368 K CA -0.526 55.795 56.287 0.057 0.000 0.846 368 K CB 1.291 33.834 32.500 0.071 0.000 1.100 368 K HN 0.461 nan 8.250 nan 0.000 0.438 369 I N 1.955 122.611 120.570 0.143 0.000 2.509 369 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 369 I C -0.476 175.751 176.117 0.184 0.000 1.020 369 I CA -0.958 60.466 61.300 0.206 0.000 1.088 369 I CB 2.091 40.224 38.000 0.221 0.000 1.267 369 I HN 0.570 nan 8.210 nan 0.000 0.430 370 A N 7.592 130.533 122.820 0.202 0.000 2.287 370 A HA 0.765 5.085 4.320 -0.000 0.000 0.317 370 A C -0.767 176.898 177.584 0.135 0.000 1.220 370 A CA -0.448 51.685 52.037 0.161 0.000 0.835 370 A CB 0.523 19.612 19.000 0.147 0.000 1.180 370 A HN 0.688 nan 8.150 nan 0.000 0.500 371 L N 3.592 124.849 121.223 0.056 0.000 2.280 371 L HA 0.478 4.818 4.340 -0.000 0.000 0.287 371 L C -0.827 176.103 176.870 0.100 0.000 1.023 371 L CA -0.739 54.148 54.840 0.078 0.000 0.819 371 L CB 1.553 43.646 42.059 0.057 0.000 1.212 371 L HN 0.409 nan 8.230 nan 0.000 0.420 372 V N 2.416 122.394 119.914 0.106 0.000 2.384 372 V HA 0.623 4.742 4.120 -0.000 0.000 0.287 372 V C 0.494 176.621 176.094 0.056 0.000 1.020 372 V CA -0.495 61.849 62.300 0.074 0.000 0.850 372 V CB 1.620 33.509 31.823 0.109 0.000 0.987 372 V HN 0.846 nan 8.190 nan 0.000 0.436 373 G N 3.015 111.815 108.800 0.001 0.000 2.415 373 G HA2 0.502 4.462 3.960 -0.000 0.000 0.327 373 G HA3 0.502 4.462 3.960 -0.000 0.000 0.327 373 G C -0.618 174.245 174.900 -0.062 0.000 1.182 373 G CA -0.743 44.353 45.100 -0.007 0.000 0.924 373 G HN 0.680 nan 8.290 nan 0.000 0.470 374 K N 1.040 121.416 120.400 -0.041 0.000 2.447 374 K HA 0.342 4.662 4.320 -0.000 0.000 0.281 374 K C 0.599 177.143 176.600 -0.094 0.000 1.031 374 K CA 0.129 56.374 56.287 -0.070 0.000 1.019 374 K CB 0.408 32.879 32.500 -0.048 0.000 0.918 374 K HN 0.473 nan 8.250 nan 0.000 0.476 375 G N 6.098 114.834 108.800 -0.105 0.000 4.876 375 G HA2 0.249 4.209 3.960 -0.000 0.000 0.304 375 G HA3 0.249 4.209 3.960 -0.000 0.000 0.304 375 G C -0.539 174.335 174.900 -0.043 0.000 1.396 375 G CA -0.483 44.565 45.100 -0.086 0.000 0.978 375 G HN 0.480 nan 8.290 nan 0.000 0.565 376 I N 2.903 123.447 120.570 -0.044 0.000 2.308 376 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 376 I C 1.840 177.960 176.117 0.004 0.000 1.078 376 I CA -0.150 61.143 61.300 -0.012 0.000 1.292 376 I CB 0.326 38.306 38.000 -0.034 0.000 1.423 376 I HN 0.320 nan 8.210 nan 0.000 0.493 377 T N 2.969 117.548 114.554 0.041 0.000 2.995 377 T HA -0.024 4.326 4.350 -0.000 0.000 0.269 377 T C 0.288 175.096 174.700 0.181 0.000 1.091 377 T CA 0.715 62.850 62.100 0.058 0.000 1.128 377 T CB 0.029 68.898 68.868 0.002 0.000 0.891 377 T HN 0.299 nan 8.240 nan 0.000 0.492 378 F N 0.948 120.901 119.950 0.005 0.000 2.615 378 F HA 0.516 5.043 4.527 -0.000 0.000 0.312 378 F C -2.225 173.595 175.800 0.034 0.000 1.119 378 F CA -1.906 56.106 58.000 0.020 0.000 0.979 378 F CB 2.118 41.130 39.000 0.021 0.000 1.266 378 F HN -0.133 nan 8.300 nan 0.000 0.444 379 D N 2.575 122.468 120.400 -0.845 0.000 2.477 379 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 379 D C 0.651 176.440 176.300 -0.852 0.000 1.102 379 D CA 0.175 53.822 54.000 -0.588 0.000 0.901 379 D CB 1.259 41.886 40.800 -0.289 0.000 1.026 379 D HN 0.475 nan 8.370 nan 0.000 0.515 380 S N 2.063 117.414 115.700 -0.581 0.000 2.489 380 S HA 0.165 4.635 4.470 -0.000 0.000 0.228 380 S C 1.731 176.241 174.600 -0.149 0.000 0.995 380 S CA 0.743 58.781 58.200 -0.271 0.000 0.934 380 S CB 0.060 63.299 63.200 0.065 0.000 0.771 380 S HN 0.731 nan 8.310 nan 0.000 0.522 381 G N 0.454 109.178 108.800 -0.127 0.000 2.232 381 G HA2 0.175 4.135 3.960 -0.000 0.000 0.226 381 G HA3 0.175 4.135 3.960 -0.000 0.000 0.226 381 G C 1.214 176.101 174.900 -0.021 0.000 0.996 381 G CA 0.298 45.362 45.100 -0.060 0.000 0.626 381 G HN 1.797 nan 8.290 nan 0.000 0.509 382 G N -0.644 108.143 108.800 -0.021 0.000 2.569 382 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.259 382 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.259 382 G C 0.536 175.367 174.900 -0.115 0.000 1.263 382 G CA 0.638 45.725 45.100 -0.022 0.000 0.928 382 G HN 1.057 nan 8.290 nan 0.000 0.572 383 Y N 1.264 121.531 120.300 -0.055 0.000 2.256 383 Y HA -0.049 4.501 4.550 -0.000 0.000 0.288 383 Y C 2.412 178.274 175.900 -0.063 0.000 1.155 383 Y CA 1.946 60.009 58.100 -0.061 0.000 1.203 383 Y CB -0.264 38.144 38.460 -0.087 0.000 0.980 383 Y HN 0.431 nan 8.280 nan 0.000 0.530 384 N N 1.173 119.897 118.700 0.041 0.000 3.210 384 N HA 0.093 4.833 4.740 -0.000 0.000 0.314 384 N C -0.672 174.828 175.510 -0.017 0.000 1.291 384 N CA -0.195 52.855 53.050 0.000 0.000 1.202 384 N CB -0.325 38.147 38.487 -0.026 0.000 1.475 384 N HN 0.089 nan 8.380 nan 0.000 0.554 385 L N 0.787 121.997 121.223 -0.022 0.000 2.573 385 L HA -0.104 4.236 4.340 -0.000 0.000 0.290 385 L C 0.288 177.143 176.870 -0.025 0.000 1.247 385 L CA 0.527 55.346 54.840 -0.035 0.000 0.876 385 L CB 0.408 42.446 42.059 -0.034 0.000 1.123 385 L HN 0.275 nan 8.230 nan 0.000 0.505 386 K N 5.217 125.597 120.400 -0.032 0.000 2.054 386 K HA 0.206 4.526 4.320 -0.000 0.000 0.242 386 K C 0.499 177.092 176.600 -0.013 0.000 1.157 386 K CA 0.550 56.821 56.287 -0.027 0.000 1.079 386 K CB 0.012 32.484 32.500 -0.046 0.000 1.331 386 K HN 0.761 nan 8.250 nan 0.000 0.317 387 A N 1.683 124.497 122.820 -0.009 0.000 2.287 387 A HA 0.272 4.592 4.320 -0.000 0.000 0.214 387 A C 0.841 178.422 177.584 -0.004 0.000 1.228 387 A CA -0.074 51.960 52.037 -0.004 0.000 0.939 387 A CB 0.469 19.467 19.000 -0.003 0.000 0.992 387 A HN 0.571 nan 8.150 nan 0.000 0.502 388 A N 1.347 124.164 122.820 -0.005 0.000 2.445 388 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 388 A C -2.415 175.167 177.584 -0.003 0.000 1.075 388 A CA -0.912 51.123 52.037 -0.004 0.000 0.777 388 A CB -0.585 18.413 19.000 -0.004 0.000 1.013 388 A HN 0.210 nan 8.150 nan 0.000 0.493 389 P HA 0.250 nan 4.420 nan 0.000 0.265 389 P C 1.006 178.306 177.300 -0.001 0.000 1.193 389 P CA 1.812 64.910 63.100 -0.003 0.000 0.765 389 P CB 0.549 32.248 31.700 -0.002 0.000 0.823 390 G N 2.324 111.118 108.800 -0.009 0.000 2.162 390 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 390 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 390 G C 1.076 175.971 174.900 -0.009 0.000 0.976 390 G CA 0.586 45.679 45.100 -0.012 0.000 0.655 390 G HN 0.619 nan 8.290 nan 0.000 0.533 391 S N -0.608 115.087 115.700 -0.008 0.000 2.522 391 S HA 0.297 4.767 4.470 -0.000 0.000 0.227 391 S C 1.484 176.067 174.600 -0.028 0.000 0.986 391 S CA 1.091 59.287 58.200 -0.008 0.000 0.929 391 S CB -0.298 62.897 63.200 -0.008 0.000 0.769 391 S HN 1.212 nan 8.310 nan 0.000 0.529 392 M N 0.340 119.915 119.600 -0.041 0.000 2.249 392 M HA -0.176 4.304 4.480 -0.000 0.000 0.198 392 M C 0.708 176.959 176.300 -0.080 0.000 0.394 392 M CA 0.295 55.553 55.300 -0.071 0.000 0.427 392 M CB -1.496 31.045 32.600 -0.099 0.000 1.307 392 M HN 0.551 nan 8.290 nan 0.000 0.924 393 I N 1.389 121.936 120.570 -0.038 0.000 2.399 393 I HA -0.296 3.873 4.170 -0.000 0.000 0.254 393 I C 2.121 178.282 176.117 0.073 0.000 1.146 393 I CA 2.438 63.735 61.300 -0.005 0.000 1.412 393 I CB -0.044 37.984 38.000 0.046 0.000 1.076 393 I HN 0.613 nan 8.210 nan 0.000 0.432 394 D N 0.437 120.844 120.400 0.011 0.000 2.348 394 D HA -0.211 4.429 4.640 -0.000 0.000 0.216 394 D C 1.948 178.183 176.300 -0.108 0.000 0.970 394 D CA 0.681 54.677 54.000 -0.005 0.000 0.889 394 D CB -0.313 40.458 40.800 -0.049 0.000 0.912 394 D HN 0.420 nan 8.370 nan 0.000 0.524 395 L N -0.399 120.686 121.223 -0.229 0.000 2.529 395 L HA 0.148 4.488 4.340 -0.000 0.000 0.223 395 L C 1.789 178.480 176.870 -0.299 0.000 1.113 395 L CA 0.319 54.842 54.840 -0.528 0.000 0.861 395 L CB -0.108 41.481 42.059 -0.784 0.000 1.012 395 L HN -0.192 nan 8.230 nan 0.000 0.461 396 M N 0.021 119.613 119.600 -0.014 0.000 2.659 396 M HA -0.057 4.423 4.480 -0.000 0.000 0.243 396 M C 1.773 178.212 176.300 0.232 0.000 1.111 396 M CA 0.662 56.005 55.300 0.071 0.000 1.070 396 M CB -0.876 31.521 32.600 -0.338 0.000 1.525 396 M HN 0.382 nan 8.290 nan 0.000 0.517 397 K N 0.349 120.935 120.400 0.310 0.000 2.360 397 K HA -0.149 4.171 4.320 -0.000 0.000 0.201 397 K C 1.497 178.221 176.600 0.207 0.000 1.046 397 K CA 1.144 57.582 56.287 0.252 0.000 0.945 397 K CB -0.839 31.725 32.500 0.108 0.000 0.750 397 K HN 0.466 nan 8.250 nan 0.000 0.464 398 F N 0.240 120.154 119.950 -0.060 0.000 2.797 398 F HA 0.230 4.756 4.527 -0.000 0.000 0.302 398 F C 0.793 176.588 175.800 -0.009 0.000 1.130 398 F CA -0.545 57.441 58.000 -0.022 0.000 1.387 398 F CB 0.141 39.106 39.000 -0.059 0.000 1.107 398 F HN -0.134 nan 8.300 nan 0.000 0.577 399 D N 1.864 122.173 120.400 -0.151 0.000 2.352 399 D HA -0.026 4.614 4.640 -0.000 0.000 0.232 399 D C 1.233 177.397 176.300 -0.226 0.000 1.055 399 D CA 0.671 54.464 54.000 -0.346 0.000 0.891 399 D CB -0.004 40.717 40.800 -0.132 0.000 0.897 399 D HN 0.489 nan 8.370 nan 0.000 0.529 400 M N -2.637 116.868 119.600 -0.159 0.000 2.405 400 M HA 0.403 4.883 4.480 -0.000 0.000 0.292 400 M C 1.486 177.718 176.300 -0.113 0.000 1.111 400 M CA -0.272 54.962 55.300 -0.110 0.000 0.979 400 M CB 0.224 32.788 32.600 -0.059 0.000 1.426 400 M HN -0.326 nan 8.290 nan 0.000 0.509 401 S N 1.832 117.428 115.700 -0.173 0.000 2.372 401 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 401 S C 2.042 176.603 174.600 -0.065 0.000 1.044 401 S CA 2.136 60.268 58.200 -0.113 0.000 1.050 401 S CB -0.977 62.119 63.200 -0.173 0.000 0.901 401 S HN 0.792 nan 8.310 nan 0.000 0.447 402 G N 0.110 108.860 108.800 -0.084 0.000 2.446 402 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 402 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 402 G C 1.783 176.676 174.900 -0.012 0.000 1.168 402 G CA 1.146 46.229 45.100 -0.030 0.000 0.771 402 G HN 0.619 nan 8.290 nan 0.000 0.551 403 C N 1.052 120.329 119.300 -0.038 0.000 2.413 403 C HA 0.160 4.620 4.460 -0.000 0.000 0.276 403 C C 3.428 178.418 174.990 -0.000 0.000 1.248 403 C CA 1.704 60.706 59.018 -0.026 0.000 1.742 403 C CB -1.118 26.588 27.740 -0.056 0.000 2.017 403 C HN 0.548 nan 8.230 nan 0.000 0.481 404 A N 0.388 123.194 122.820 -0.024 0.000 1.902 404 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 404 A C 2.514 180.106 177.584 0.013 0.000 1.181 404 A CA 2.219 54.237 52.037 -0.031 0.000 0.623 404 A CB -1.189 17.765 19.000 -0.076 0.000 0.818 404 A HN 0.893 nan 8.150 nan 0.000 0.443 405 A N -0.600 122.232 122.820 0.021 0.000 1.902 405 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 405 A C 2.246 179.872 177.584 0.071 0.000 1.181 405 A CA 1.843 53.902 52.037 0.036 0.000 0.623 405 A CB -0.929 18.101 19.000 0.050 0.000 0.818 405 A HN 0.379 nan 8.150 nan 0.000 0.443 406 V N 0.100 120.074 119.914 0.100 0.000 2.307 406 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 406 V C 2.580 178.774 176.094 0.167 0.000 1.045 406 V CA 1.942 64.356 62.300 0.190 0.000 1.024 406 V CB -0.716 31.226 31.823 0.198 0.000 0.651 406 V HN 0.574 nan 8.190 nan 0.000 0.449 407 L N 0.276 121.564 121.223 0.109 0.000 2.046 407 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 407 L C 2.659 179.579 176.870 0.083 0.000 1.077 407 L CA 1.787 56.677 54.840 0.084 0.000 0.747 407 L CB -1.224 40.959 42.059 0.207 0.000 0.896 407 L HN 0.477 nan 8.230 nan 0.000 0.432 408 G N -0.939 107.949 108.800 0.147 0.000 2.442 408 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 408 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 408 G C 1.818 176.761 174.900 0.071 0.000 1.141 408 G CA 0.888 46.063 45.100 0.124 0.000 0.763 408 G HN 0.491 nan 8.290 nan 0.000 0.554 409 C N 0.830 120.159 119.300 0.048 0.000 2.446 409 C HA 0.291 4.751 4.460 -0.000 0.000 0.277 409 C C 3.427 178.401 174.990 -0.027 0.000 1.275 409 C CA 1.427 60.483 59.018 0.064 0.000 1.727 409 C CB -1.077 26.770 27.740 0.179 0.000 2.010 409 C HN 0.551 nan 8.230 nan 0.000 0.486 410 A N -0.708 121.909 122.820 -0.340 0.000 1.948 410 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 410 A C 2.051 179.416 177.584 -0.365 0.000 1.177 410 A CA 2.058 53.538 52.037 -0.928 0.000 0.636 410 A CB -1.274 16.967 19.000 -1.265 0.000 0.815 410 A HN 0.852 nan 8.150 nan 0.000 0.449 411 Y N 0.156 120.295 120.300 -0.268 0.000 2.145 411 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 411 Y C 2.568 178.437 175.900 -0.052 0.000 1.145 411 Y CA 1.705 59.714 58.100 -0.152 0.000 1.148 411 Y CB -0.852 37.532 38.460 -0.128 0.000 0.981 411 Y HN 0.371 nan 8.280 nan 0.000 0.507 412 C N -0.818 118.433 119.300 -0.081 0.000 2.432 412 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 412 C C 2.826 177.718 174.990 -0.163 0.000 1.249 412 C CA 1.123 60.089 59.018 -0.088 0.000 1.725 412 C CB -1.247 26.550 27.740 0.096 0.000 2.028 412 C HN 0.518 nan 8.230 nan 0.000 0.477 413 V N 1.288 121.109 119.914 -0.154 0.000 2.358 413 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 413 V C 2.662 178.502 176.094 -0.424 0.000 1.047 413 V CA 2.399 64.545 62.300 -0.256 0.000 1.035 413 V CB -1.448 30.294 31.823 -0.135 0.000 0.658 413 V HN 0.661 nan 8.190 nan 0.000 0.452 414 G N -0.837 107.773 108.800 -0.317 0.000 2.448 414 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 414 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 414 G C 1.658 176.453 174.900 -0.174 0.000 1.127 414 G CA 1.549 46.547 45.100 -0.170 0.000 0.766 414 G HN 0.496 nan 8.290 nan 0.000 0.552 415 T N 0.789 115.151 114.554 -0.321 0.000 2.901 415 T HA 0.121 4.471 4.350 -0.000 0.000 0.252 415 T C 2.297 176.911 174.700 -0.143 0.000 1.035 415 T CA 0.325 62.252 62.100 -0.288 0.000 1.142 415 T CB -0.078 68.469 68.868 -0.535 0.000 0.869 415 T HN 0.122 nan 8.240 nan 0.000 0.442 416 L N 0.354 121.499 121.223 -0.130 0.000 2.418 416 L HA 0.190 4.530 4.340 -0.000 0.000 0.218 416 L C 0.394 177.240 176.870 -0.040 0.000 1.125 416 L CA 0.298 55.104 54.840 -0.057 0.000 0.835 416 L CB -0.395 41.654 42.059 -0.016 0.000 0.953 416 L HN 0.229 nan 8.230 nan 0.000 0.454 417 K N 0.312 120.667 120.400 -0.074 0.000 3.689 417 K HA -0.152 4.168 4.320 -0.000 0.000 0.276 417 K C -2.182 174.480 176.600 0.103 0.000 0.932 417 K CA -0.301 56.025 56.287 0.064 0.000 0.758 417 K CB -1.342 31.250 32.500 0.153 0.000 1.500 417 K HN 0.251 nan 8.250 nan 0.000 0.448 418 P HA 0.016 nan 4.420 nan 0.000 0.270 418 P C -0.207 177.198 177.300 0.174 0.000 1.223 418 P CA 0.196 63.333 63.100 0.061 0.000 0.785 418 P CB 0.709 32.407 31.700 -0.004 0.000 0.923 419 E N 0.484 120.748 120.200 0.106 0.000 2.232 419 E HA 0.205 4.555 4.350 -0.000 0.000 0.265 419 E C 0.248 176.894 176.600 0.077 0.000 1.001 419 E CA -0.708 55.750 56.400 0.096 0.000 0.870 419 E CB 0.345 30.078 29.700 0.054 0.000 1.175 419 E HN 0.348 nan 8.360 nan 0.000 0.407 420 N N -1.035 117.698 118.700 0.056 0.000 2.741 420 N HA -0.168 4.572 4.740 -0.000 0.000 0.251 420 N C -0.769 174.767 175.510 0.043 0.000 1.112 420 N CA 1.215 54.286 53.050 0.034 0.000 0.750 420 N CB -1.848 36.651 38.487 0.020 0.000 1.119 420 N HN 0.279 nan 8.380 nan 0.000 0.561 421 V N -2.702 117.263 119.914 0.085 0.000 2.735 421 V HA 0.665 4.785 4.120 -0.000 0.000 0.310 421 V C 0.117 176.278 176.094 0.113 0.000 1.061 421 V CA -0.966 61.390 62.300 0.093 0.000 0.913 421 V CB 2.874 34.756 31.823 0.099 0.000 1.005 421 V HN 0.155 nan 8.190 nan 0.000 0.428 422 E N 3.304 123.540 120.200 0.061 0.000 2.145 422 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 422 E C -1.514 175.075 176.600 -0.018 0.000 0.906 422 E CA -0.767 55.640 56.400 0.012 0.000 0.761 422 E CB 1.672 31.369 29.700 -0.005 0.000 1.116 422 E HN 0.807 nan 8.360 nan 0.000 0.408 423 I N 4.299 124.834 120.570 -0.060 0.000 2.436 423 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 423 I C -0.361 175.459 176.117 -0.495 0.000 1.010 423 I CA -0.749 60.400 61.300 -0.252 0.000 1.098 423 I CB 1.509 39.313 38.000 -0.326 0.000 1.266 423 I HN 0.463 nan 8.210 nan 0.000 0.434 424 H N 6.322 125.264 119.070 -0.212 0.000 2.488 424 H HA 0.377 4.933 4.556 -0.000 0.000 0.322 424 H C -1.164 174.005 175.328 -0.266 0.000 1.078 424 H CA -0.419 55.601 56.048 -0.047 0.000 1.260 424 H CB 1.146 30.962 29.762 0.089 0.000 1.425 424 H HN 0.336 nan 8.280 nan 0.000 0.471 425 F N 3.901 124.026 119.950 0.292 0.000 2.385 425 F HA 0.336 4.863 4.527 -0.000 0.000 0.360 425 F C 0.125 176.015 175.800 0.149 0.000 1.122 425 F CA -0.582 57.535 58.000 0.195 0.000 1.090 425 F CB 0.860 39.965 39.000 0.174 0.000 1.150 425 F HN 0.171 nan 8.300 nan 0.000 0.472 426 L N 2.687 124.012 121.223 0.170 0.000 2.362 426 L HA 0.743 5.083 4.340 -0.000 0.000 0.271 426 L C -0.299 176.438 176.870 -0.221 0.000 1.002 426 L CA -0.726 54.090 54.840 -0.040 0.000 0.818 426 L CB 2.251 44.303 42.059 -0.011 0.000 1.298 426 L HN 0.560 nan 8.230 nan 0.000 0.420 427 S N 1.454 116.827 115.700 -0.545 0.000 2.603 427 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 427 S C -0.933 173.066 174.600 -1.001 0.000 1.168 427 S CA -0.435 57.415 58.200 -0.583 0.000 0.963 427 S CB 1.700 64.739 63.200 -0.268 0.000 1.078 427 S HN 0.713 nan 8.310 nan 0.000 0.477 428 A N 4.542 126.761 122.820 -1.002 0.000 2.666 428 A HA 0.593 4.913 4.320 -0.000 0.000 0.312 428 A C -0.185 177.110 177.584 -0.482 0.000 1.471 428 A CA -0.378 50.963 52.037 -1.160 0.000 1.134 428 A CB -0.325 17.781 19.000 -1.490 0.000 1.129 428 A HN 0.817 nan 8.150 nan 0.000 0.539 429 V N 2.580 122.435 119.914 -0.098 0.000 2.465 429 V HA 0.509 4.629 4.120 -0.000 0.000 0.279 429 V C 0.561 176.813 176.094 0.263 0.000 1.045 429 V CA -0.143 62.196 62.300 0.066 0.000 0.938 429 V CB -0.107 31.727 31.823 0.019 0.000 0.986 429 V HN 1.230 nan 8.190 nan 0.000 0.467 430 C N 2.319 121.732 119.300 0.188 0.000 3.272 430 C HA 0.785 5.245 4.460 -0.000 0.000 0.363 430 C C -0.983 174.073 174.990 0.111 0.000 1.514 430 C CA -0.864 58.246 59.018 0.155 0.000 1.185 430 C CB 1.644 29.474 27.740 0.151 0.000 1.716 430 C HN 0.878 nan 8.230 nan 0.000 0.440 431 E N 0.828 121.100 120.200 0.119 0.000 2.256 431 E HA 0.435 4.784 4.350 -0.000 0.000 0.268 431 E C -1.590 175.084 176.600 0.123 0.000 0.877 431 E CA -0.270 56.218 56.400 0.146 0.000 0.757 431 E CB 1.513 31.353 29.700 0.233 0.000 1.183 431 E HN 0.638 nan 8.360 nan 0.000 0.418 432 N N 5.094 123.854 118.700 0.100 0.000 2.527 432 N HA 0.228 4.968 4.740 -0.000 0.000 0.236 432 N C -1.112 174.457 175.510 0.098 0.000 0.999 432 N CA -0.063 53.037 53.050 0.083 0.000 0.935 432 N CB 0.373 38.886 38.487 0.044 0.000 1.132 432 N HN 0.432 nan 8.380 nan 0.000 0.511 433 M N 1.465 121.132 119.600 0.111 0.000 2.727 433 M HA 0.464 4.944 4.480 -0.000 0.000 0.300 433 M C -0.627 175.678 176.300 0.008 0.000 1.246 433 M CA -1.048 54.307 55.300 0.091 0.000 0.835 433 M CB 1.694 34.357 32.600 0.105 0.000 1.755 433 M HN -0.066 nan 8.290 nan 0.000 0.473 434 V N 0.847 120.718 119.914 -0.071 0.000 2.394 434 V HA 0.709 4.829 4.120 -0.000 0.000 0.282 434 V C -0.055 175.948 176.094 -0.152 0.000 1.031 434 V CA -0.164 61.978 62.300 -0.264 0.000 0.881 434 V CB 1.420 33.026 31.823 -0.361 0.000 0.982 434 V HN 0.964 nan 8.190 nan 0.000 0.451 435 S N 3.083 118.721 115.700 -0.103 0.000 2.587 435 S HA 0.324 4.794 4.470 -0.000 0.000 0.269 435 S C 0.601 175.291 174.600 0.150 0.000 1.154 435 S CA -0.265 57.949 58.200 0.024 0.000 0.824 435 S CB 1.666 64.886 63.200 0.033 0.000 1.118 435 S HN 0.848 nan 8.310 nan 0.000 0.462 436 K N 1.568 122.040 120.400 0.119 0.000 2.360 436 K HA -0.028 4.292 4.320 -0.000 0.000 0.201 436 K C 0.836 177.509 176.600 0.122 0.000 1.046 436 K CA 2.040 58.405 56.287 0.130 0.000 0.940 436 K CB -0.562 31.980 32.500 0.070 0.000 0.748 436 K HN 0.532 nan 8.250 nan 0.000 0.465 437 N N 0.356 119.122 118.700 0.111 0.000 2.280 437 N HA 0.054 4.794 4.740 -0.000 0.000 0.192 437 N C -0.586 175.006 175.510 0.138 0.000 1.109 437 N CA -0.345 52.761 53.050 0.093 0.000 0.855 437 N CB 0.600 39.118 38.487 0.053 0.000 0.974 437 N HN 0.036 nan 8.380 nan 0.000 0.482 438 S N 1.019 116.850 115.700 0.218 0.000 2.576 438 S HA -0.018 4.451 4.470 -0.000 0.000 0.272 438 S C -0.173 174.638 174.600 0.351 0.000 1.352 438 S CA -0.459 57.925 58.200 0.306 0.000 1.021 438 S CB 0.116 63.530 63.200 0.358 0.000 0.887 438 S HN 0.284 nan 8.310 nan 0.000 0.542 439 Y N 0.903 121.270 120.300 0.111 0.000 2.379 439 Y HA 0.585 5.135 4.550 -0.000 0.000 0.337 439 Y C 0.178 176.139 175.900 0.102 0.000 1.238 439 Y CA -1.210 56.935 58.100 0.076 0.000 1.405 439 Y CB 0.154 38.645 38.460 0.051 0.000 1.310 439 Y HN 0.452 nan 8.280 nan 0.000 0.569 440 R N 2.290 122.736 120.500 -0.090 0.000 2.758 440 R HA 0.511 4.851 4.340 -0.000 0.000 0.265 440 R C -2.613 173.515 176.300 -0.287 0.000 1.016 440 R CA -2.191 53.768 56.100 -0.234 0.000 1.040 440 R CB 0.482 30.641 30.300 -0.235 0.000 1.152 440 R HN 0.463 nan 8.270 nan 0.000 0.503 441 P HA 0.021 nan 4.420 nan 0.000 0.268 441 P C 0.460 177.688 177.300 -0.121 0.000 1.204 441 P CA 0.742 63.736 63.100 -0.175 0.000 0.768 441 P CB 0.743 32.370 31.700 -0.122 0.000 0.842 442 G N 2.191 110.945 108.800 -0.077 0.000 2.258 442 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.233 442 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.233 442 G C -0.076 174.810 174.900 -0.023 0.000 1.006 442 G CA -0.288 44.785 45.100 -0.044 0.000 0.620 442 G HN 0.502 nan 8.290 nan 0.000 0.511 443 D N 0.709 121.097 120.400 -0.020 0.000 2.472 443 D HA 0.401 5.041 4.640 -0.000 0.000 0.237 443 D C 0.744 177.086 176.300 0.069 0.000 1.141 443 D CA 0.493 54.511 54.000 0.030 0.000 0.875 443 D CB 0.712 41.563 40.800 0.084 0.000 1.192 443 D HN 0.388 nan 8.370 nan 0.000 0.450 444 I N 3.344 123.954 120.570 0.066 0.000 2.339 444 I HA 0.311 4.481 4.170 -0.000 0.000 0.290 444 I C 0.281 176.457 176.117 0.098 0.000 0.994 444 I CA -0.689 60.665 61.300 0.090 0.000 1.191 444 I CB 0.777 38.824 38.000 0.078 0.000 1.343 444 I HN 0.208 nan 8.210 nan 0.000 0.458 445 I N 2.065 122.710 120.570 0.124 0.000 2.846 445 I HA 0.646 4.816 4.170 -0.000 0.000 0.307 445 I C -0.766 175.426 176.117 0.124 0.000 1.053 445 I CA -0.480 60.889 61.300 0.116 0.000 1.050 445 I CB 2.433 40.507 38.000 0.124 0.000 1.239 445 I HN 0.286 nan 8.210 nan 0.000 0.439 446 T N 3.482 118.099 114.554 0.105 0.000 2.791 446 T HA 0.655 5.005 4.350 -0.000 0.000 0.288 446 T C 0.208 174.980 174.700 0.120 0.000 0.999 446 T CA -0.424 61.743 62.100 0.111 0.000 0.952 446 T CB 1.271 70.188 68.868 0.081 0.000 0.938 446 T HN 0.844 nan 8.240 nan 0.000 0.444 447 A N 2.396 125.317 122.820 0.169 0.000 2.366 447 A HA 0.451 4.771 4.320 -0.000 0.000 0.250 447 A C 1.732 179.401 177.584 0.142 0.000 1.099 447 A CA -0.145 51.996 52.037 0.175 0.000 0.794 447 A CB -0.018 19.172 19.000 0.316 0.000 1.056 447 A HN 0.961 nan 8.150 nan 0.000 0.499 448 S N 0.375 116.150 115.700 0.126 0.000 2.469 448 S HA -0.176 4.294 4.470 -0.000 0.000 0.238 448 S C 0.949 175.601 174.600 0.086 0.000 0.998 448 S CA 1.255 59.513 58.200 0.096 0.000 0.957 448 S CB -0.559 62.695 63.200 0.091 0.000 0.764 448 S HN 0.905 nan 8.310 nan 0.000 0.514 449 N N 0.937 119.705 118.700 0.115 0.000 2.314 449 N HA 0.250 4.990 4.740 -0.000 0.000 0.200 449 N C 1.201 176.733 175.510 0.036 0.000 1.135 449 N CA 0.524 53.612 53.050 0.063 0.000 0.835 449 N CB -0.352 38.168 38.487 0.054 0.000 0.989 449 N HN 0.535 nan 8.380 nan 0.000 0.478 450 G N 0.145 108.981 108.800 0.060 0.000 2.234 450 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 450 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 450 G C -0.137 174.790 174.900 0.046 0.000 0.987 450 G CA 0.195 45.321 45.100 0.044 0.000 0.625 450 G HN 0.468 nan 8.290 nan 0.000 0.532 451 K N 2.379 122.809 120.400 0.051 0.000 2.416 451 K HA 0.378 4.698 4.320 -0.000 0.000 0.283 451 K C 0.971 177.643 176.600 0.119 0.000 1.037 451 K CA 0.720 57.031 56.287 0.039 0.000 0.995 451 K CB 0.423 32.885 32.500 -0.063 0.000 0.938 451 K HN 0.433 nan 8.250 nan 0.000 0.475 452 T N 0.860 115.472 114.554 0.097 0.000 2.869 452 T HA 0.456 4.806 4.350 -0.000 0.000 0.295 452 T C 0.237 175.038 174.700 0.168 0.000 0.987 452 T CA -0.700 61.475 62.100 0.125 0.000 1.109 452 T CB 0.391 69.319 68.868 0.099 0.000 0.932 452 T HN 0.330 nan 8.240 nan 0.000 0.518 453 I N 1.977 122.669 120.570 0.203 0.000 2.436 453 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 453 I C 0.185 176.415 176.117 0.189 0.000 1.010 453 I CA -0.896 60.558 61.300 0.256 0.000 1.098 453 I CB 2.104 40.320 38.000 0.360 0.000 1.266 453 I HN 0.738 nan 8.210 nan 0.000 0.434 454 E N 5.609 125.911 120.200 0.170 0.000 2.194 454 E HA 0.302 4.652 4.350 -0.000 0.000 0.284 454 E C -1.103 175.555 176.600 0.097 0.000 1.035 454 E CA -0.597 55.879 56.400 0.126 0.000 0.836 454 E CB 1.185 30.959 29.700 0.124 0.000 1.070 454 E HN 0.376 nan 8.360 nan 0.000 0.401 455 V N 5.439 125.399 119.914 0.076 0.000 2.387 455 V HA 0.151 4.271 4.120 -0.000 0.000 0.260 455 V C 1.180 177.263 176.094 -0.017 0.000 1.054 455 V CA 0.578 62.899 62.300 0.035 0.000 0.967 455 V CB 0.968 32.814 31.823 0.038 0.000 1.036 455 V HN 0.952 nan 8.190 nan 0.000 0.481 456 G N 3.852 112.637 108.800 -0.025 0.000 2.603 456 G HA2 0.001 3.961 3.960 -0.000 0.000 0.214 456 G HA3 0.001 3.961 3.960 -0.000 0.000 0.214 456 G C 0.580 175.445 174.900 -0.057 0.000 1.140 456 G CA 0.112 45.193 45.100 -0.032 0.000 0.800 456 G HN 0.596 nan 8.290 nan 0.000 0.533 457 N N -0.310 118.344 118.700 -0.076 0.000 2.578 457 N HA 0.032 4.772 4.740 -0.000 0.000 0.282 457 N C 1.050 176.499 175.510 -0.102 0.000 1.119 457 N CA 0.362 53.362 53.050 -0.083 0.000 0.948 457 N CB 1.238 39.691 38.487 -0.056 0.000 1.546 457 N HN -0.020 nan 8.380 nan 0.000 0.525 458 T N -0.722 113.727 114.554 -0.175 0.000 3.007 458 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 458 T C 1.013 175.728 174.700 0.025 0.000 1.107 458 T CA 1.130 63.094 62.100 -0.226 0.000 1.118 458 T CB 0.069 68.691 68.868 -0.410 0.000 0.889 458 T HN 0.351 nan 8.240 nan 0.000 0.506 459 D N 1.697 122.091 120.400 -0.010 0.000 2.347 459 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 459 D C 1.204 177.507 176.300 0.004 0.000 0.985 459 D CA 0.296 54.296 54.000 0.001 0.000 0.879 459 D CB -0.317 40.472 40.800 -0.019 0.000 0.919 459 D HN 0.559 nan 8.370 nan 0.000 0.526 460 A N 1.048 123.866 122.820 -0.004 0.000 3.202 460 A HA 0.131 4.451 4.320 -0.000 0.000 0.258 460 A C 1.413 178.986 177.584 -0.018 0.000 1.572 460 A CA -0.308 51.710 52.037 -0.032 0.000 1.241 460 A CB -0.306 18.645 19.000 -0.082 0.000 1.127 460 A HN 0.180 nan 8.150 nan 0.000 0.648 461 E N 0.281 120.502 120.200 0.035 0.000 2.250 461 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 461 E C 1.522 178.124 176.600 0.003 0.000 0.986 461 E CA 1.215 57.654 56.400 0.065 0.000 0.849 461 E CB -0.865 28.900 29.700 0.108 0.000 0.797 461 E HN 0.375 nan 8.360 nan 0.000 0.482 462 G N 2.960 111.753 108.800 -0.012 0.000 2.459 462 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 462 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 462 G C 1.878 176.766 174.900 -0.019 0.000 1.183 462 G CA 1.605 46.696 45.100 -0.015 0.000 0.776 462 G HN 0.468 nan 8.290 nan 0.000 0.552 463 R N 0.334 120.810 120.500 -0.040 0.000 2.152 463 R HA 0.098 4.438 4.340 -0.000 0.000 0.232 463 R C 2.311 178.617 176.300 0.009 0.000 1.117 463 R CA 1.160 57.248 56.100 -0.019 0.000 0.981 463 R CB -0.609 29.613 30.300 -0.131 0.000 0.870 463 R HN 0.405 nan 8.270 nan 0.000 0.451 464 L N 1.631 122.824 121.223 -0.049 0.000 2.044 464 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 464 L C 2.867 179.728 176.870 -0.015 0.000 1.075 464 L CA 1.889 56.722 54.840 -0.011 0.000 0.747 464 L CB -0.861 41.194 42.059 -0.007 0.000 0.903 464 L HN 0.434 nan 8.230 nan 0.000 0.435 465 T N -1.716 112.836 114.554 -0.003 0.000 2.777 465 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 465 T C 1.894 176.523 174.700 -0.117 0.000 1.040 465 T CA 0.942 63.029 62.100 -0.022 0.000 1.141 465 T CB -0.575 68.273 68.868 -0.033 0.000 0.868 465 T HN 0.179 nan 8.240 nan 0.000 0.444 466 L N 1.121 122.295 121.223 -0.081 0.000 2.083 466 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 466 L C 3.354 180.157 176.870 -0.111 0.000 1.083 466 L CA 1.034 55.837 54.840 -0.063 0.000 0.752 466 L CB -0.888 41.178 42.059 0.011 0.000 0.899 466 L HN 0.393 nan 8.230 nan 0.000 0.433 467 A N 0.206 122.883 122.820 -0.238 0.000 1.869 467 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 467 A C 2.015 179.405 177.584 -0.323 0.000 1.203 467 A CA 2.411 54.061 52.037 -0.645 0.000 0.638 467 A CB -0.739 17.511 19.000 -1.249 0.000 0.831 467 A HN 0.380 nan 8.150 nan 0.000 0.450 468 D N -0.509 119.797 120.400 -0.156 0.000 2.178 468 D HA 0.003 4.643 4.640 -0.000 0.000 0.202 468 D C 2.217 178.575 176.300 0.097 0.000 0.974 468 D CA 1.336 55.344 54.000 0.014 0.000 0.841 468 D CB -0.323 40.542 40.800 0.109 0.000 0.953 468 D HN 0.445 nan 8.370 nan 0.000 0.478 469 A N 0.558 123.426 122.820 0.080 0.000 1.930 469 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 469 A C 2.382 180.086 177.584 0.201 0.000 1.175 469 A CA 0.725 52.887 52.037 0.208 0.000 0.627 469 A CB -0.605 18.405 19.000 0.017 0.000 0.815 469 A HN 0.187 nan 8.150 nan 0.000 0.443 470 L N -0.624 120.656 121.223 0.094 0.000 2.056 470 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 470 L C 2.518 179.441 176.870 0.087 0.000 1.078 470 L CA 0.950 55.836 54.840 0.077 0.000 0.749 470 L CB -0.534 41.513 42.059 -0.019 0.000 0.901 470 L HN 0.234 nan 8.230 nan 0.000 0.433 471 V N -0.899 119.076 119.914 0.101 0.000 2.332 471 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 471 V C 2.220 178.363 176.094 0.081 0.000 1.055 471 V CA 1.957 64.314 62.300 0.094 0.000 1.038 471 V CB -0.709 31.187 31.823 0.122 0.000 0.651 471 V HN 0.392 nan 8.190 nan 0.000 0.450 472 Y N 1.247 121.539 120.300 -0.013 0.000 2.097 472 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 472 Y C 2.439 178.313 175.900 -0.044 0.000 1.152 472 Y CA 1.863 59.928 58.100 -0.058 0.000 1.136 472 Y CB -0.537 37.854 38.460 -0.115 0.000 0.975 472 Y HN 0.156 nan 8.280 nan 0.000 0.498 473 A N 0.039 122.979 122.820 0.200 0.000 1.883 473 A HA -0.298 4.022 4.320 -0.000 0.000 0.217 473 A C 2.181 179.753 177.584 -0.021 0.000 1.186 473 A CA 2.086 54.179 52.037 0.094 0.000 0.624 473 A CB -0.991 18.099 19.000 0.151 0.000 0.822 473 A HN 0.661 nan 8.150 nan 0.000 0.444 474 E N -0.261 119.937 120.200 -0.004 0.000 2.150 474 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 474 E C 1.845 178.397 176.600 -0.079 0.000 0.985 474 E CA 1.212 57.596 56.400 -0.026 0.000 0.814 474 E CB -0.093 29.599 29.700 -0.014 0.000 0.752 474 E HN 0.606 nan 8.360 nan 0.000 0.466 475 K N -0.154 120.168 120.400 -0.130 0.000 2.362 475 K HA -0.102 4.218 4.320 -0.000 0.000 0.200 475 K C 1.535 178.012 176.600 -0.204 0.000 1.046 475 K CA 0.327 56.512 56.287 -0.170 0.000 0.952 475 K CB 0.114 32.478 32.500 -0.227 0.000 0.753 475 K HN 0.137 nan 8.250 nan 0.000 0.466 476 L N 0.032 121.110 121.223 -0.242 0.000 2.376 476 L HA 0.025 4.365 4.340 -0.000 0.000 0.219 476 L C 0.979 177.764 176.870 -0.143 0.000 1.133 476 L CA 1.160 55.846 54.840 -0.255 0.000 0.816 476 L CB -0.843 40.981 42.059 -0.393 0.000 0.933 476 L HN 0.368 nan 8.230 nan 0.000 0.449 477 G N 0.238 108.980 108.800 -0.096 0.000 2.324 477 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.292 477 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.292 477 G C 0.242 175.123 174.900 -0.032 0.000 1.079 477 G CA 0.313 45.380 45.100 -0.054 0.000 1.026 477 G HN 0.401 nan 8.290 nan 0.000 0.506 478 V N -3.288 116.614 119.914 -0.020 0.000 3.234 478 V HA 0.745 4.865 4.120 -0.000 0.000 0.317 478 V C 1.015 177.084 176.094 -0.042 0.000 1.081 478 V CA 0.130 62.434 62.300 0.007 0.000 1.037 478 V CB 1.607 33.470 31.823 0.067 0.000 1.148 478 V HN 0.076 nan 8.190 nan 0.000 0.453 479 D N -1.002 119.324 120.400 -0.124 0.000 2.262 479 D HA 0.128 4.768 4.640 -0.000 0.000 0.212 479 D C -0.377 175.692 176.300 -0.386 0.000 0.964 479 D CA 1.600 55.388 54.000 -0.354 0.000 0.875 479 D CB 0.238 40.671 40.800 -0.612 0.000 0.996 479 D HN 0.623 nan 8.370 nan 0.000 0.497 480 Y N -0.149 120.232 120.300 0.136 0.000 2.477 480 Y HA 0.490 5.040 4.550 -0.000 0.000 0.347 480 Y C -0.077 175.932 175.900 0.182 0.000 0.981 480 Y CA -0.996 57.211 58.100 0.178 0.000 1.033 480 Y CB 1.793 40.416 38.460 0.271 0.000 1.245 480 Y HN -0.301 nan 8.280 nan 0.000 0.455 481 I N 3.549 124.345 120.570 0.377 0.000 2.418 481 I HA 0.503 4.673 4.170 -0.000 0.000 0.287 481 I C -1.095 175.186 176.117 0.273 0.000 1.008 481 I CA -0.979 60.518 61.300 0.327 0.000 1.104 481 I CB 1.557 39.784 38.000 0.377 0.000 1.264 481 I HN 0.222 nan 8.210 nan 0.000 0.438 482 V N 4.793 124.802 119.914 0.158 0.000 2.409 482 V HA 0.292 4.412 4.120 -0.000 0.000 0.291 482 V C -0.556 175.589 176.094 0.085 0.000 1.020 482 V CA -0.604 61.693 62.300 -0.004 0.000 0.848 482 V CB 1.702 33.398 31.823 -0.211 0.000 0.990 482 V HN 0.847 nan 8.190 nan 0.000 0.430 483 D N 4.035 124.512 120.400 0.130 0.000 2.198 483 D HA 0.685 5.325 4.640 -0.000 0.000 0.247 483 D C -0.589 175.780 176.300 0.116 0.000 1.010 483 D CA -0.573 53.540 54.000 0.189 0.000 0.880 483 D CB 2.462 43.469 40.800 0.345 0.000 1.209 483 D HN 0.517 nan 8.370 nan 0.000 0.451 484 I N 0.729 121.355 120.570 0.093 0.000 2.569 484 I HA 0.725 4.895 4.170 -0.000 0.000 0.290 484 I C -1.773 174.374 176.117 0.050 0.000 1.088 484 I CA -0.595 60.732 61.300 0.044 0.000 1.047 484 I CB 1.408 39.430 38.000 0.037 0.000 1.237 484 I HN 0.804 nan 8.210 nan 0.000 0.421 485 A N 3.363 126.201 122.820 0.029 0.000 2.577 485 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 485 A C -0.480 177.092 177.584 -0.019 0.000 1.060 485 A CA -0.404 51.646 52.037 0.022 0.000 0.697 485 A CB 1.203 20.274 19.000 0.118 0.000 1.281 485 A HN 0.695 nan 8.150 nan 0.000 0.402 486 T N 1.234 115.719 114.554 -0.116 0.000 3.842 486 T HA 0.319 4.669 4.350 -0.000 0.000 0.267 486 T C 0.753 175.426 174.700 -0.044 0.000 1.173 486 T CA 0.001 62.006 62.100 -0.158 0.000 1.142 486 T CB -0.319 68.228 68.868 -0.536 0.000 1.191 486 T HN 0.617 nan 8.240 nan 0.000 0.895 487 L N 2.848 124.104 121.223 0.055 0.000 2.168 487 L HA 0.301 4.641 4.340 -0.000 0.000 0.203 487 L C 1.091 178.017 176.870 0.093 0.000 1.078 487 L CA 1.126 56.023 54.840 0.097 0.000 0.780 487 L CB 0.151 42.338 42.059 0.214 0.000 0.939 487 L HN 0.837 nan 8.230 nan 0.000 0.451 488 T N -4.566 110.061 114.554 0.121 0.000 2.928 488 T HA 0.481 4.831 4.350 -0.000 0.000 0.296 488 T C 0.889 175.679 174.700 0.150 0.000 1.000 488 T CA -0.319 61.854 62.100 0.122 0.000 0.989 488 T CB 1.251 70.193 68.868 0.123 0.000 1.005 488 T HN 0.111 nan 8.240 nan 0.000 0.442 489 G N 1.596 110.485 108.800 0.148 0.000 2.462 489 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.220 489 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.220 489 G C 1.657 176.694 174.900 0.228 0.000 1.121 489 G CA 0.714 45.917 45.100 0.172 0.000 0.758 489 G HN 1.203 nan 8.290 nan 0.000 0.559 490 A N 0.724 123.685 122.820 0.235 0.000 2.042 490 A HA -0.129 4.191 4.320 -0.000 0.000 0.222 490 A C 2.365 180.110 177.584 0.268 0.000 1.167 490 A CA 1.992 54.206 52.037 0.295 0.000 0.649 490 A CB -0.343 18.763 19.000 0.178 0.000 0.809 490 A HN 0.316 nan 8.150 nan 0.000 0.457 491 M N -0.641 119.078 119.600 0.199 0.000 2.195 491 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 491 M C 1.991 178.341 176.300 0.084 0.000 1.066 491 M CA 1.144 56.539 55.300 0.158 0.000 1.089 491 M CB -1.359 31.329 32.600 0.146 0.000 1.377 491 M HN 0.445 nan 8.290 nan 0.000 0.411 492 L N -1.937 119.299 121.223 0.021 0.000 2.201 492 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 492 L C 2.001 178.713 176.870 -0.263 0.000 1.105 492 L CA 1.118 55.860 54.840 -0.164 0.000 0.775 492 L CB -0.557 41.309 42.059 -0.323 0.000 0.913 492 L HN 0.235 nan 8.230 nan 0.000 0.440 493 Y N -1.232 119.074 120.300 0.009 0.000 2.503 493 Y HA -0.082 4.468 4.550 -0.000 0.000 0.278 493 Y C 2.780 178.677 175.900 -0.005 0.000 1.111 493 Y CA 0.758 58.856 58.100 -0.005 0.000 1.270 493 Y CB 0.028 38.488 38.460 -0.001 0.000 1.063 493 Y HN 0.209 nan 8.280 nan 0.000 0.548 494 S N -0.457 115.329 115.700 0.143 0.000 2.357 494 S HA 0.023 4.493 4.470 -0.000 0.000 0.209 494 S C 1.556 176.156 174.600 -0.001 0.000 1.023 494 S CA 0.573 58.822 58.200 0.083 0.000 0.933 494 S CB -0.652 62.623 63.200 0.126 0.000 0.897 494 S HN 0.329 nan 8.310 nan 0.000 0.529 495 L N 1.166 122.393 121.223 0.007 0.000 2.556 495 L HA 0.403 4.743 4.340 -0.000 0.000 0.226 495 L C 1.545 178.387 176.870 -0.047 0.000 1.089 495 L CA 0.316 55.127 54.840 -0.050 0.000 0.864 495 L CB -0.465 41.607 42.059 0.022 0.000 1.067 495 L HN 0.751 nan 8.230 nan 0.000 0.477 496 G N 1.018 109.801 108.800 -0.028 0.000 2.527 496 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.227 496 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.227 496 G C 0.547 175.459 174.900 0.021 0.000 1.291 496 G CA 0.138 45.215 45.100 -0.038 0.000 0.904 496 G HN 0.193 nan 8.290 nan 0.000 0.577 497 T N -2.993 111.590 114.554 0.049 0.000 3.086 497 T HA 0.492 4.842 4.350 -0.000 0.000 0.250 497 T C 1.965 176.734 174.700 0.116 0.000 1.074 497 T CA 1.668 63.839 62.100 0.117 0.000 0.988 497 T CB 0.485 69.459 68.868 0.176 0.000 0.988 497 T HN 0.676 nan 8.240 nan 0.000 0.530 498 S N -0.435 115.353 115.700 0.147 0.000 2.502 498 S HA 0.345 4.815 4.470 -0.000 0.000 0.228 498 S C -0.338 174.446 174.600 0.307 0.000 1.061 498 S CA -0.343 58.002 58.200 0.240 0.000 0.935 498 S CB 0.058 63.450 63.200 0.320 0.000 0.809 498 S HN 0.611 nan 8.310 nan 0.000 0.510 499 Y N 1.214 121.525 120.300 0.018 0.000 2.341 499 Y HA 0.639 5.189 4.550 -0.000 0.000 0.338 499 Y C 0.300 176.187 175.900 -0.021 0.000 0.965 499 Y CA -1.143 56.993 58.100 0.059 0.000 1.108 499 Y CB 1.144 39.651 38.460 0.079 0.000 1.180 499 Y HN 0.137 nan 8.280 nan 0.000 0.458 500 A N 2.273 125.115 122.820 0.036 0.000 2.313 500 A HA 0.640 4.960 4.320 -0.000 0.000 0.261 500 A C 0.405 178.049 177.584 0.100 0.000 1.090 500 A CA 0.031 52.039 52.037 -0.048 0.000 0.807 500 A CB 0.095 19.005 19.000 -0.150 0.000 1.055 500 A HN 0.860 nan 8.150 nan 0.000 0.492 501 G N -0.952 107.885 108.800 0.061 0.000 2.356 501 G HA2 0.517 4.477 3.960 -0.000 0.000 0.322 501 G HA3 0.517 4.477 3.960 -0.000 0.000 0.322 501 G C -1.014 173.837 174.900 -0.082 0.000 1.125 501 G CA -0.245 44.860 45.100 0.009 0.000 0.885 501 G HN 1.199 nan 8.290 nan 0.000 0.467 502 V N 3.270 123.070 119.914 -0.189 0.000 2.448 502 V HA 0.814 4.934 4.120 -0.000 0.000 0.295 502 V C -1.211 174.752 176.094 -0.218 0.000 1.025 502 V CA -0.909 61.296 62.300 -0.159 0.000 0.859 502 V CB 0.806 32.536 31.823 -0.154 0.000 0.988 502 V HN 0.547 nan 8.190 nan 0.000 0.431 503 F N 4.399 124.359 119.950 0.017 0.000 2.579 503 F HA 0.975 5.502 4.527 -0.000 0.000 0.324 503 F C 0.708 176.382 175.800 -0.210 0.000 1.058 503 F CA -0.173 57.884 58.000 0.095 0.000 0.944 503 F CB 2.546 41.664 39.000 0.196 0.000 1.245 503 F HN 0.754 nan 8.300 nan 0.000 0.477 504 G N 0.427 109.261 108.800 0.057 0.000 2.559 504 G HA2 0.288 4.248 3.960 -0.000 0.000 0.291 504 G HA3 0.288 4.248 3.960 -0.000 0.000 0.291 504 G C -1.271 173.729 174.900 0.167 0.000 1.424 504 G CA -0.931 44.055 45.100 -0.190 0.000 0.786 504 G HN 0.608 nan 8.290 nan 0.000 0.485 505 N N -0.444 118.428 118.700 0.286 0.000 2.203 505 N HA 0.099 4.839 4.740 -0.000 0.000 0.207 505 N C -0.064 175.566 175.510 0.200 0.000 1.130 505 N CA -0.365 52.883 53.050 0.330 0.000 0.861 505 N CB 0.652 39.403 38.487 0.439 0.000 1.005 505 N HN 0.437 nan 8.380 nan 0.000 0.507 506 N N 0.375 119.143 118.700 0.112 0.000 2.478 506 N HA 0.053 4.793 4.740 -0.000 0.000 0.291 506 N C -0.401 175.070 175.510 -0.066 0.000 1.090 506 N CA -0.103 52.982 53.050 0.059 0.000 0.911 506 N CB 2.064 40.613 38.487 0.102 0.000 1.546 506 N HN 0.008 nan 8.380 nan 0.000 0.500 507 E N 1.936 122.096 120.200 -0.066 0.000 2.051 507 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 507 E C 0.901 177.357 176.600 -0.241 0.000 0.991 507 E CA 1.532 57.809 56.400 -0.206 0.000 0.799 507 E CB 0.281 29.934 29.700 -0.078 0.000 0.748 507 E HN 0.593 nan 8.360 nan 0.000 0.449 508 E N 0.083 120.217 120.200 -0.110 0.000 2.058 508 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 508 E C 1.868 178.379 176.600 -0.148 0.000 0.997 508 E CA 0.917 57.266 56.400 -0.086 0.000 0.801 508 E CB -0.321 29.388 29.700 0.015 0.000 0.746 508 E HN 0.220 nan 8.360 nan 0.000 0.450 509 L N 0.253 121.386 121.223 -0.150 0.000 2.017 509 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 509 L C 2.104 178.761 176.870 -0.355 0.000 1.073 509 L CA 1.589 56.265 54.840 -0.274 0.000 0.745 509 L CB -0.563 41.378 42.059 -0.195 0.000 0.894 509 L HN 0.232 nan 8.230 nan 0.000 0.432 510 I N -0.022 120.298 120.570 -0.417 0.000 2.163 510 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 510 I C 2.193 177.998 176.117 -0.520 0.000 1.085 510 I CA 1.448 62.395 61.300 -0.588 0.000 1.347 510 I CB -0.540 36.864 38.000 -0.994 0.000 1.044 510 I HN 0.394 nan 8.210 nan 0.000 0.408 511 N N 0.822 119.251 118.700 -0.451 0.000 2.149 511 N HA -0.181 4.559 4.740 -0.000 0.000 0.188 511 N C 1.758 177.145 175.510 -0.205 0.000 1.019 511 N CA 1.252 54.114 53.050 -0.312 0.000 0.857 511 N CB -0.206 38.141 38.487 -0.233 0.000 0.997 511 N HN 0.409 nan 8.380 nan 0.000 0.426 512 K N 0.586 120.883 120.400 -0.173 0.000 2.032 512 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 512 K C 1.979 178.553 176.600 -0.044 0.000 1.048 512 K CA 0.810 57.065 56.287 -0.054 0.000 0.927 512 K CB -0.060 32.462 32.500 0.036 0.000 0.712 512 K HN 0.090 nan 8.250 nan 0.000 0.441 513 I N 1.590 122.025 120.570 -0.225 0.000 2.163 513 I HA -0.279 3.891 4.170 -0.000 0.000 0.243 513 I C 2.313 178.324 176.117 -0.176 0.000 1.085 513 I CA 1.575 62.709 61.300 -0.275 0.000 1.347 513 I CB -1.225 36.541 38.000 -0.391 0.000 1.044 513 I HN 0.188 nan 8.210 nan 0.000 0.408 514 L N 0.114 121.219 121.223 -0.198 0.000 2.046 514 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 514 L C 2.680 179.491 176.870 -0.097 0.000 1.077 514 L CA 1.348 56.096 54.840 -0.153 0.000 0.747 514 L CB -0.685 41.257 42.059 -0.195 0.000 0.896 514 L HN 0.271 nan 8.230 nan 0.000 0.432 515 Q N 0.146 119.897 119.800 -0.082 0.000 2.124 515 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 515 Q C 2.201 178.188 176.000 -0.021 0.000 0.977 515 Q CA 2.175 57.952 55.803 -0.043 0.000 0.850 515 Q CB -0.157 28.561 28.738 -0.034 0.000 0.901 515 Q HN 0.343 nan 8.270 nan 0.000 0.429 516 S N -0.404 115.292 115.700 -0.007 0.000 2.402 516 S HA -0.130 4.340 4.470 -0.000 0.000 0.229 516 S C 1.913 176.491 174.600 -0.036 0.000 1.021 516 S CA 0.933 59.142 58.200 0.014 0.000 0.974 516 S CB -0.505 62.738 63.200 0.072 0.000 0.800 516 S HN 0.525 nan 8.310 nan 0.000 0.484 517 S N 1.668 117.327 115.700 -0.068 0.000 2.356 517 S HA -0.176 4.294 4.470 -0.000 0.000 0.223 517 S C 2.247 176.790 174.600 -0.094 0.000 1.032 517 S CA 1.916 60.059 58.200 -0.095 0.000 1.005 517 S CB -0.568 62.582 63.200 -0.084 0.000 0.867 517 S HN 0.611 nan 8.310 nan 0.000 0.449 518 K N 0.450 120.812 120.400 -0.064 0.000 2.032 518 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 518 K C 2.261 178.835 176.600 -0.044 0.000 1.048 518 K CA 2.284 58.541 56.287 -0.051 0.000 0.927 518 K CB -2.118 30.366 32.500 -0.027 0.000 0.712 518 K HN 0.835 nan 8.250 nan 0.000 0.441 519 T N -1.714 112.828 114.554 -0.019 0.000 3.014 519 T HA -0.071 4.279 4.350 -0.000 0.000 0.263 519 T C 2.187 176.909 174.700 0.036 0.000 1.078 519 T CA 1.513 63.622 62.100 0.015 0.000 1.135 519 T CB -0.174 68.715 68.868 0.035 0.000 0.895 519 T HN 0.554 nan 8.240 nan 0.000 0.480 520 S N 1.522 117.226 115.700 0.006 0.000 2.501 520 S HA 0.074 4.544 4.470 -0.000 0.000 0.220 520 S C 1.039 175.600 174.600 -0.064 0.000 0.997 520 S CA 0.127 58.339 58.200 0.020 0.000 0.919 520 S CB -0.634 62.533 63.200 -0.055 0.000 0.778 520 S HN 0.535 nan 8.310 nan 0.000 0.523 521 N N 1.577 120.174 118.700 -0.172 0.000 2.747 521 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 521 N C -1.247 174.050 175.510 -0.356 0.000 1.107 521 N CA 0.915 53.746 53.050 -0.365 0.000 0.707 521 N CB -1.339 36.698 38.487 -0.749 0.000 1.054 521 N HN 0.725 nan 8.380 nan 0.000 0.555 522 E N 0.833 120.860 120.200 -0.288 0.000 2.063 522 E HA 0.257 4.607 4.350 -0.000 0.000 0.265 522 E C -2.444 174.032 176.600 -0.206 0.000 0.919 522 E CA -1.645 54.533 56.400 -0.370 0.000 0.756 522 E CB 0.963 30.208 29.700 -0.758 0.000 1.120 522 E HN 0.090 nan 8.360 nan 0.000 0.414 523 P HA 0.024 nan 4.420 nan 0.000 0.271 523 P C -0.690 176.514 177.300 -0.160 0.000 1.226 523 P CA -0.025 62.809 63.100 -0.444 0.000 0.765 523 P CB 0.795 31.771 31.700 -1.207 0.000 0.835 524 V N 4.252 124.140 119.914 -0.044 0.000 2.876 524 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 524 V C -0.914 175.385 176.094 0.341 0.000 1.085 524 V CA -0.653 61.741 62.300 0.156 0.000 0.945 524 V CB 2.822 34.691 31.823 0.077 0.000 1.017 524 V HN 0.627 nan 8.190 nan 0.000 0.428 525 W N 3.308 124.701 121.300 0.155 0.000 2.785 525 W HA 0.410 5.070 4.660 -0.000 0.000 0.333 525 W C -1.503 175.071 176.519 0.091 0.000 1.062 525 W CA -0.867 56.576 57.345 0.164 0.000 1.233 525 W CB 2.052 31.618 29.460 0.178 0.000 1.413 525 W HN 0.738 nan 8.180 nan 0.000 0.489 526 W N 7.502 128.503 121.300 -0.498 0.000 2.356 526 W HA 0.455 5.115 4.660 -0.000 0.000 0.311 526 W C -1.315 175.053 176.519 -0.252 0.000 1.328 526 W CA -0.618 56.491 57.345 -0.393 0.000 1.251 526 W CB 0.039 29.248 29.460 -0.418 0.000 1.280 526 W HN 0.161 nan 8.180 nan 0.000 0.524 527 L N 9.372 130.456 121.223 -0.231 0.000 2.334 527 L HA 0.518 4.857 4.340 -0.000 0.000 0.273 527 L C -1.712 174.958 176.870 -0.333 0.000 1.013 527 L CA -2.267 52.335 54.840 -0.396 0.000 0.816 527 L CB 2.200 43.874 42.059 -0.641 0.000 1.278 527 L HN 0.275 nan 8.230 nan 0.000 0.431 528 P HA 0.236 nan 4.420 nan 0.000 0.282 528 P C -0.771 176.712 177.300 0.305 0.000 1.249 528 P CA -0.246 62.840 63.100 -0.023 0.000 0.806 528 P CB 1.078 32.720 31.700 -0.097 0.000 0.984 529 I N 3.869 124.632 120.570 0.321 0.000 2.294 529 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 529 I C 0.673 176.866 176.117 0.127 0.000 1.098 529 I CA -0.435 61.046 61.300 0.302 0.000 1.277 529 I CB -0.046 38.156 38.000 0.337 0.000 1.434 529 I HN 0.128 nan 8.210 nan 0.000 0.498 530 I N 6.870 127.461 120.570 0.034 0.000 2.322 530 I HA 0.088 4.258 4.170 -0.000 0.000 0.292 530 I C 1.304 177.283 176.117 -0.229 0.000 1.060 530 I CA -0.149 61.020 61.300 -0.218 0.000 1.309 530 I CB 0.443 38.095 38.000 -0.580 0.000 1.415 530 I HN 0.550 nan 8.210 nan 0.000 0.492 531 N N 4.329 122.956 118.700 -0.122 0.000 2.309 531 N HA -0.176 4.564 4.740 -0.000 0.000 0.182 531 N C 1.524 176.993 175.510 -0.068 0.000 1.018 531 N CA 0.888 53.907 53.050 -0.051 0.000 0.876 531 N CB 0.068 38.547 38.487 -0.014 0.000 0.972 531 N HN 0.598 nan 8.380 nan 0.000 0.434 532 E N 0.130 120.232 120.200 -0.164 0.000 2.219 532 E HA -0.183 4.167 4.350 -0.000 0.000 0.198 532 E C 1.010 177.653 176.600 0.072 0.000 0.998 532 E CA 1.053 57.400 56.400 -0.088 0.000 0.818 532 E CB -0.051 29.573 29.700 -0.127 0.000 0.741 532 E HN 0.592 nan 8.360 nan 0.000 0.477 533 Y N -1.238 119.091 120.300 0.047 0.000 2.519 533 Y HA -0.034 4.516 4.550 -0.000 0.000 0.287 533 Y C 2.300 178.229 175.900 0.049 0.000 1.128 533 Y CA -0.186 57.943 58.100 0.048 0.000 1.282 533 Y CB 0.124 38.618 38.460 0.057 0.000 1.027 533 Y HN -0.040 nan 8.280 nan 0.000 0.551 534 R N 1.994 122.594 120.500 0.168 0.000 2.119 534 R HA -0.229 4.111 4.340 -0.000 0.000 0.246 534 R C 2.173 178.530 176.300 0.095 0.000 1.146 534 R CA 1.737 57.904 56.100 0.113 0.000 0.962 534 R CB -0.938 29.399 30.300 0.062 0.000 0.863 534 R HN 0.280 nan 8.270 nan 0.000 0.442 535 A N -0.716 122.156 122.820 0.086 0.000 2.024 535 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 535 A C 2.016 179.638 177.584 0.064 0.000 1.164 535 A CA 2.021 54.095 52.037 0.062 0.000 0.643 535 A CB -1.086 17.946 19.000 0.054 0.000 0.806 535 A HN 0.643 nan 8.150 nan 0.000 0.451 536 T N -2.547 112.057 114.554 0.083 0.000 3.160 536 T HA 0.200 4.550 4.350 -0.000 0.000 0.257 536 T C 1.171 175.913 174.700 0.070 0.000 1.147 536 T CA 0.764 62.902 62.100 0.063 0.000 1.064 536 T CB -0.348 68.550 68.868 0.050 0.000 0.949 536 T HN 0.325 nan 8.240 nan 0.000 0.526 537 L N 0.457 121.735 121.223 0.091 0.000 2.607 537 L HA 0.322 4.662 4.340 -0.000 0.000 0.228 537 L C 0.199 177.123 176.870 0.090 0.000 1.123 537 L CA -0.435 54.474 54.840 0.114 0.000 0.890 537 L CB -0.262 41.897 42.059 0.168 0.000 1.103 537 L HN 0.096 nan 8.230 nan 0.000 0.468 538 N N 1.347 120.082 118.700 0.058 0.000 2.406 538 N HA -0.011 4.729 4.740 -0.000 0.000 0.269 538 N C 0.135 175.661 175.510 0.027 0.000 1.210 538 N CA 0.261 53.331 53.050 0.034 0.000 0.966 538 N CB 0.751 39.248 38.487 0.015 0.000 1.293 538 N HN -0.014 nan 8.380 nan 0.000 0.491 539 S N 1.373 117.097 115.700 0.040 0.000 2.576 539 S HA 0.084 4.554 4.470 -0.000 0.000 0.276 539 S C 1.401 175.987 174.600 -0.023 0.000 1.339 539 S CA -0.451 57.773 58.200 0.041 0.000 1.039 539 S CB 0.954 64.207 63.200 0.089 0.000 0.902 539 S HN 0.486 nan 8.310 nan 0.000 0.516 540 K N 3.157 123.509 120.400 -0.080 0.000 2.155 540 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 540 K C 0.714 177.033 176.600 -0.468 0.000 1.052 540 K CA 1.788 57.891 56.287 -0.306 0.000 0.948 540 K CB -0.283 31.961 32.500 -0.426 0.000 0.728 540 K HN 0.788 nan 8.250 nan 0.000 0.448 541 Y N -1.071 119.243 120.300 0.023 0.000 2.609 541 Y HA 0.460 5.010 4.550 -0.000 0.000 0.281 541 Y C 0.975 176.893 175.900 0.029 0.000 1.132 541 Y CA 0.060 58.173 58.100 0.023 0.000 1.264 541 Y CB -0.210 38.262 38.460 0.020 0.000 1.325 541 Y HN 0.011 nan 8.280 nan 0.000 0.514 542 A N 0.177 123.108 122.820 0.186 0.000 2.240 542 A HA 0.209 4.528 4.320 -0.000 0.000 0.292 542 A C 0.743 178.378 177.584 0.086 0.000 1.121 542 A CA 0.006 52.123 52.037 0.133 0.000 0.851 542 A CB 0.038 19.125 19.000 0.145 0.000 1.167 542 A HN 0.249 nan 8.150 nan 0.000 0.503 543 D N -0.860 119.585 120.400 0.075 0.000 2.144 543 D HA 0.051 4.691 4.640 -0.000 0.000 0.200 543 D C 0.299 176.623 176.300 0.041 0.000 0.978 543 D CA 1.596 55.618 54.000 0.036 0.000 0.833 543 D CB 0.108 40.915 40.800 0.012 0.000 0.961 543 D HN 0.408 nan 8.370 nan 0.000 0.470 544 I N -0.287 120.340 120.570 0.096 0.000 2.841 544 I HA 0.136 4.306 4.170 -0.000 0.000 0.298 544 I C -1.377 174.868 176.117 0.214 0.000 1.304 544 I CA -0.762 60.622 61.300 0.139 0.000 1.019 544 I CB 2.065 40.141 38.000 0.125 0.000 1.282 544 I HN -0.329 nan 8.210 nan 0.000 0.432 545 N N 4.688 123.511 118.700 0.205 0.000 2.530 545 N HA 0.151 4.891 4.740 -0.000 0.000 0.277 545 N C 0.284 175.937 175.510 0.239 0.000 1.168 545 N CA -0.159 53.000 53.050 0.181 0.000 0.979 545 N CB 1.745 40.302 38.487 0.116 0.000 1.141 545 N HN 0.669 nan 8.380 nan 0.000 0.459 546 Q N 2.117 121.955 119.800 0.064 0.000 2.049 546 Q HA -0.037 4.303 4.340 -0.000 0.000 0.198 546 Q C 0.272 176.110 176.000 -0.271 0.000 0.971 546 Q CA 1.117 56.740 55.803 -0.299 0.000 0.833 546 Q CB 0.176 28.768 28.738 -0.244 0.000 0.896 546 Q HN 0.734 nan 8.270 nan 0.000 0.434 547 I N -2.253 118.260 120.570 -0.095 0.000 2.797 547 I HA 0.487 4.657 4.170 -0.000 0.000 0.307 547 I C -0.147 175.969 176.117 -0.002 0.000 1.033 547 I CA -1.220 60.044 61.300 -0.060 0.000 1.071 547 I CB 1.946 39.909 38.000 -0.062 0.000 1.255 547 I HN -0.170 nan 8.210 nan 0.000 0.445 548 S N 1.322 117.022 115.700 -0.000 0.000 2.585 548 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 548 S C 1.090 175.683 174.600 -0.012 0.000 1.339 548 S CA 0.063 58.264 58.200 0.003 0.000 1.028 548 S CB 0.846 64.037 63.200 -0.015 0.000 0.906 548 S HN 0.856 nan 8.310 nan 0.000 0.528 549 S N 2.881 118.577 115.700 -0.008 0.000 2.412 549 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 549 S C 1.924 176.508 174.600 -0.027 0.000 1.048 549 S CA 0.727 58.918 58.200 -0.014 0.000 0.954 549 S CB -0.848 62.350 63.200 -0.004 0.000 0.840 549 S HN 0.784 nan 8.310 nan 0.000 0.503 550 S N 1.881 117.563 115.700 -0.030 0.000 2.327 550 S HA 0.171 4.641 4.470 -0.000 0.000 0.213 550 S C 0.792 175.344 174.600 -0.080 0.000 1.032 550 S CA 0.179 58.351 58.200 -0.046 0.000 0.960 550 S CB -1.138 62.041 63.200 -0.035 0.000 0.900 550 S HN 0.295 nan 8.310 nan 0.000 0.469 551 V N 3.769 123.617 119.914 -0.110 0.000 2.458 551 V HA 0.093 4.213 4.120 -0.000 0.000 0.287 551 V C 1.067 177.068 176.094 -0.154 0.000 1.009 551 V CA 0.253 62.433 62.300 -0.200 0.000 1.091 551 V CB 0.439 32.056 31.823 -0.345 0.000 0.960 551 V HN 0.450 nan 8.190 nan 0.000 0.476 552 K N 3.546 123.856 120.400 -0.151 0.000 2.459 552 K HA 0.184 4.503 4.320 -0.000 0.000 0.193 552 K C 1.185 177.730 176.600 -0.093 0.000 1.030 552 K CA 0.606 56.826 56.287 -0.111 0.000 1.026 552 K CB 0.237 32.672 32.500 -0.108 0.000 0.809 552 K HN 0.754 nan 8.250 nan 0.000 0.504 553 A N 2.025 124.769 122.820 -0.126 0.000 3.026 553 A HA 0.034 4.354 4.320 -0.000 0.000 0.272 553 A C 1.320 178.910 177.584 0.009 0.000 1.782 553 A CA -0.088 51.925 52.037 -0.041 0.000 1.451 553 A CB -0.599 18.373 19.000 -0.047 0.000 1.081 553 A HN 0.284 nan 8.150 nan 0.000 0.611 554 S N 0.017 115.729 115.700 0.020 0.000 2.461 554 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 554 S C 1.739 176.364 174.600 0.040 0.000 1.005 554 S CA 1.268 59.480 58.200 0.021 0.000 0.942 554 S CB -0.225 62.983 63.200 0.012 0.000 0.776 554 S HN 0.551 nan 8.310 nan 0.000 0.514 555 S N 2.197 117.947 115.700 0.084 0.000 2.383 555 S HA 0.131 4.601 4.470 -0.000 0.000 0.227 555 S C 1.745 176.254 174.600 -0.152 0.000 1.026 555 S CA 1.220 59.449 58.200 0.048 0.000 0.981 555 S CB -0.463 62.897 63.200 0.267 0.000 0.818 555 S HN 0.517 nan 8.310 nan 0.000 0.472 556 I N 1.097 121.698 120.570 0.052 0.000 2.233 556 I HA -0.111 4.059 4.170 -0.000 0.000 0.243 556 I C 2.211 178.388 176.117 0.100 0.000 1.093 556 I CA 0.748 62.115 61.300 0.111 0.000 1.380 556 I CB -0.504 37.717 38.000 0.368 0.000 1.067 556 I HN 0.123 nan 8.210 nan 0.000 0.413 557 V N 1.310 121.295 119.914 0.117 0.000 2.282 557 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 557 V C 2.765 178.923 176.094 0.105 0.000 1.057 557 V CA 2.195 64.566 62.300 0.117 0.000 1.032 557 V CB -1.082 30.777 31.823 0.062 0.000 0.645 557 V HN 0.518 nan 8.190 nan 0.000 0.447 558 A N -0.622 122.219 122.820 0.036 0.000 1.908 558 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 558 A C 2.479 180.084 177.584 0.034 0.000 1.181 558 A CA 2.345 54.400 52.037 0.029 0.000 0.627 558 A CB -0.697 18.289 19.000 -0.023 0.000 0.818 558 A HN 0.523 nan 8.150 nan 0.000 0.445 559 S N -0.200 115.448 115.700 -0.086 0.000 2.356 559 S HA -0.096 4.374 4.470 -0.000 0.000 0.223 559 S C 1.837 176.550 174.600 0.188 0.000 1.032 559 S CA 1.409 59.602 58.200 -0.011 0.000 1.005 559 S CB -0.486 62.596 63.200 -0.197 0.000 0.867 559 S HN 0.499 nan 8.310 nan 0.000 0.449 560 L N 0.110 121.432 121.223 0.165 0.000 2.043 560 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 560 L C 2.232 179.183 176.870 0.134 0.000 1.075 560 L CA 1.578 56.515 54.840 0.161 0.000 0.752 560 L CB -0.492 41.669 42.059 0.170 0.000 0.891 560 L HN 0.291 nan 8.230 nan 0.000 0.432 561 F N 0.284 120.270 119.950 0.059 0.000 2.102 561 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 561 F C 2.205 178.098 175.800 0.154 0.000 1.105 561 F CA 1.523 59.583 58.000 0.101 0.000 1.239 561 F CB -0.137 38.918 39.000 0.092 0.000 0.991 561 F HN -0.129 nan 8.300 nan 0.000 0.474 562 L N 0.333 121.660 121.223 0.172 0.000 2.046 562 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 562 L C 2.515 179.158 176.870 -0.379 0.000 1.077 562 L CA 1.819 56.641 54.840 -0.029 0.000 0.747 562 L CB -0.799 41.273 42.059 0.021 0.000 0.896 562 L HN 0.131 nan 8.230 nan 0.000 0.432 563 K N 0.176 120.324 120.400 -0.420 0.000 2.160 563 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 563 K C 1.910 178.255 176.600 -0.424 0.000 1.047 563 K CA 1.288 57.245 56.287 -0.549 0.000 0.930 563 K CB 0.064 32.503 32.500 -0.102 0.000 0.720 563 K HN 0.208 nan 8.250 nan 0.000 0.450 564 E N -0.492 119.474 120.200 -0.391 0.000 2.401 564 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 564 E C 0.879 176.991 176.600 -0.813 0.000 1.023 564 E CA 0.935 56.979 56.400 -0.593 0.000 0.859 564 E CB 0.021 29.261 29.700 -0.768 0.000 0.780 564 E HN 0.406 nan 8.360 nan 0.000 0.523 565 F N -0.506 119.188 119.950 -0.428 0.000 2.653 565 F HA 0.112 4.639 4.527 -0.000 0.000 0.304 565 F C 0.454 176.068 175.800 -0.311 0.000 1.092 565 F CA -0.122 57.677 58.000 -0.335 0.000 1.279 565 F CB 0.932 39.744 39.000 -0.312 0.000 1.044 565 F HN -0.312 nan 8.300 nan 0.000 0.564 566 V N 1.296 121.041 119.914 -0.282 0.000 2.326 566 V HA 0.209 4.329 4.120 -0.000 0.000 0.281 566 V C 0.632 176.628 176.094 -0.164 0.000 1.015 566 V CA -0.556 61.605 62.300 -0.232 0.000 0.823 566 V CB 1.417 33.025 31.823 -0.359 0.000 1.009 566 V HN 0.077 nan 8.190 nan 0.000 0.436 567 Q N 2.643 122.377 119.800 -0.109 0.000 2.096 567 Q HA 0.038 4.378 4.340 -0.000 0.000 0.197 567 Q C 1.033 177.007 176.000 -0.043 0.000 0.964 567 Q CA 1.322 57.072 55.803 -0.088 0.000 0.838 567 Q CB 0.175 28.866 28.738 -0.079 0.000 0.906 567 Q HN 0.764 nan 8.270 nan 0.000 0.444 568 N N -0.715 117.974 118.700 -0.018 0.000 2.361 568 N HA 0.069 4.809 4.740 -0.000 0.000 0.253 568 N C -1.576 173.953 175.510 0.030 0.000 1.413 568 N CA 0.085 53.138 53.050 0.005 0.000 0.821 568 N CB 0.901 39.383 38.487 -0.008 0.000 1.380 568 N HN -0.132 nan 8.380 nan 0.000 0.493 569 T N -0.128 114.462 114.554 0.061 0.000 2.876 569 T HA 0.666 5.016 4.350 -0.000 0.000 0.289 569 T C -0.231 174.583 174.700 0.190 0.000 1.014 569 T CA -0.581 61.579 62.100 0.100 0.000 0.986 569 T CB 1.852 70.777 68.868 0.095 0.000 1.021 569 T HN 0.231 nan 8.240 nan 0.000 0.458 570 A N 2.474 125.421 122.820 0.212 0.000 2.548 570 A HA 0.403 4.723 4.320 -0.000 0.000 0.247 570 A C -0.674 177.145 177.584 0.392 0.000 1.067 570 A CA 0.025 52.242 52.037 0.301 0.000 0.757 570 A CB -0.397 18.841 19.000 0.396 0.000 0.996 570 A HN 0.875 nan 8.150 nan 0.000 0.504 571 W N 2.434 123.812 121.300 0.129 0.000 3.097 571 W HA 0.596 5.256 4.660 -0.000 0.000 0.335 571 W C -0.682 175.890 176.519 0.089 0.000 1.114 571 W CA 0.008 57.421 57.345 0.112 0.000 1.231 571 W CB 1.192 30.716 29.460 0.107 0.000 1.388 571 W HN 0.933 nan 8.180 nan 0.000 0.485 572 A N 3.852 126.244 122.820 -0.715 0.000 2.413 572 A HA 0.694 5.014 4.320 -0.000 0.000 0.307 572 A C -2.121 174.941 177.584 -0.870 0.000 1.087 572 A CA -0.692 50.836 52.037 -0.848 0.000 0.750 572 A CB 1.515 20.217 19.000 -0.497 0.000 1.296 572 A HN 0.928 nan 8.150 nan 0.000 0.423 573 H N 0.812 119.452 119.070 -0.716 0.000 2.744 573 H HA 0.653 5.209 4.556 -0.000 0.000 0.339 573 H C -1.682 173.641 175.328 -0.007 0.000 1.004 573 H CA -0.587 55.301 56.048 -0.266 0.000 1.257 573 H CB 0.700 30.378 29.762 -0.140 0.000 1.552 573 H HN 0.465 nan 8.280 nan 0.000 0.522 574 I N 4.574 124.949 120.570 -0.324 0.000 2.328 574 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 574 I C -0.206 175.723 176.117 -0.314 0.000 1.012 574 I CA -0.570 60.583 61.300 -0.246 0.000 1.195 574 I CB 1.067 39.009 38.000 -0.097 0.000 1.350 574 I HN 0.607 nan 8.210 nan 0.000 0.464 575 D N 7.742 127.990 120.400 -0.253 0.000 2.365 575 D HA 0.213 4.853 4.640 -0.000 0.000 0.237 575 D C 0.634 176.907 176.300 -0.045 0.000 1.190 575 D CA -0.221 53.718 54.000 -0.102 0.000 0.867 575 D CB 1.005 41.874 40.800 0.114 0.000 1.050 575 D HN 0.561 nan 8.370 nan 0.000 0.491 576 I N 0.784 121.312 120.570 -0.071 0.000 3.884 576 I HA 0.330 4.500 4.170 -0.000 0.000 0.330 576 I C 1.557 177.642 176.117 -0.053 0.000 1.451 576 I CA -0.555 60.657 61.300 -0.148 0.000 1.165 576 I CB 0.571 38.484 38.000 -0.146 0.000 1.097 576 I HN 0.171 nan 8.210 nan 0.000 0.404 577 A N 1.903 124.740 122.820 0.029 0.000 1.940 577 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 577 A C 2.292 180.030 177.584 0.258 0.000 1.176 577 A CA 1.960 54.089 52.037 0.153 0.000 0.631 577 A CB -1.224 17.873 19.000 0.162 0.000 0.814 577 A HN 0.566 nan 8.150 nan 0.000 0.446 578 G N -1.915 106.975 108.800 0.151 0.000 2.511 578 G HA2 0.129 4.089 3.960 -0.000 0.000 0.217 578 G HA3 0.129 4.089 3.960 -0.000 0.000 0.217 578 G C 1.275 176.283 174.900 0.181 0.000 1.133 578 G CA 1.081 46.283 45.100 0.170 0.000 0.792 578 G HN 0.365 nan 8.290 nan 0.000 0.539 579 V N -0.217 119.707 119.914 0.017 0.000 3.523 579 V HA 0.073 4.193 4.120 -0.000 0.000 0.255 579 V C 2.741 178.785 176.094 -0.083 0.000 1.226 579 V CA 1.393 63.606 62.300 -0.145 0.000 1.092 579 V CB 0.733 32.198 31.823 -0.597 0.000 0.817 579 V HN 0.418 nan 8.190 nan 0.000 0.458 580 S N -0.396 115.331 115.700 0.044 0.000 2.356 580 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 580 S C 0.690 175.434 174.600 0.241 0.000 1.032 580 S CA 0.764 59.065 58.200 0.168 0.000 1.005 580 S CB -0.179 63.156 63.200 0.225 0.000 0.867 580 S HN 0.650 nan 8.310 nan 0.000 0.449 581 W N 2.920 124.207 121.300 -0.021 0.000 2.390 581 W HA 0.408 5.068 4.660 -0.000 0.000 0.312 581 W C -0.477 175.780 176.519 -0.438 0.000 1.123 581 W CA -0.898 56.245 57.345 -0.337 0.000 1.202 581 W CB 0.696 29.653 29.460 -0.839 0.000 1.251 581 W HN 0.178 nan 8.180 nan 0.000 0.511 582 N N 5.494 123.773 118.700 -0.703 0.000 2.482 582 N HA 0.037 4.777 4.740 -0.000 0.000 0.242 582 N C 0.538 175.796 175.510 -0.421 0.000 1.100 582 N CA 0.008 52.819 53.050 -0.398 0.000 0.946 582 N CB -0.129 38.182 38.487 -0.294 0.000 1.227 582 N HN 0.282 nan 8.380 nan 0.000 0.508 583 F N 2.605 122.589 119.950 0.058 0.000 2.146 583 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 583 F C 2.509 178.367 175.800 0.095 0.000 1.096 583 F CA 1.712 59.836 58.000 0.207 0.000 1.275 583 F CB -0.511 38.598 39.000 0.182 0.000 1.008 583 F HN 0.498 nan 8.300 nan 0.000 0.480 584 K N 0.580 121.110 120.400 0.216 0.000 2.026 584 K HA 0.081 4.401 4.320 -0.000 0.000 0.208 584 K C 2.100 178.739 176.600 0.066 0.000 1.048 584 K CA 1.462 57.822 56.287 0.123 0.000 0.929 584 K CB -1.663 30.892 32.500 0.093 0.000 0.713 584 K HN 0.324 nan 8.250 nan 0.000 0.439 585 A N -0.205 122.617 122.820 0.004 0.000 2.238 585 A HA 0.283 4.603 4.320 -0.000 0.000 0.208 585 A C 0.949 178.489 177.584 -0.074 0.000 1.177 585 A CA 0.752 52.770 52.037 -0.032 0.000 0.804 585 A CB -0.156 18.814 19.000 -0.050 0.000 0.823 585 A HN 0.580 nan 8.150 nan 0.000 0.482 586 R N -1.053 119.405 120.500 -0.070 0.000 3.422 586 R HA -0.196 4.144 4.340 -0.000 0.000 0.267 586 R C -0.357 175.799 176.300 -0.240 0.000 1.074 586 R CA 1.474 57.591 56.100 0.028 0.000 0.718 586 R CB -2.125 28.255 30.300 0.134 0.000 1.157 586 R HN 0.854 nan 8.270 nan 0.000 0.440 587 K N -2.499 117.375 120.400 -0.877 0.000 2.555 587 K HA 0.614 4.934 4.320 -0.000 0.000 0.279 587 K C -3.219 172.462 176.600 -1.533 0.000 0.986 587 K CA -2.451 53.202 56.287 -1.057 0.000 0.880 587 K CB 2.544 34.807 32.500 -0.396 0.000 1.474 587 K HN -0.287 nan 8.250 nan 0.000 0.433 588 P HA 0.133 nan 4.420 nan 0.000 0.272 588 P C -0.477 176.733 177.300 -0.150 0.000 1.240 588 P CA -0.492 62.353 63.100 -0.426 0.000 0.791 588 P CB 0.568 32.238 31.700 -0.049 0.000 0.978 589 K N 0.310 120.688 120.400 -0.038 0.000 2.354 589 K HA 0.170 4.490 4.320 -0.000 0.000 0.194 589 K C 0.997 177.545 176.600 -0.087 0.000 1.038 589 K CA 0.552 56.829 56.287 -0.017 0.000 1.052 589 K CB -0.210 32.326 32.500 0.061 0.000 0.861 589 K HN 0.815 nan 8.250 nan 0.000 0.535 590 G N 2.627 111.440 108.800 0.020 0.000 2.273 590 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 590 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 590 G C -0.147 174.743 174.900 -0.017 0.000 1.047 590 G CA -0.117 44.974 45.100 -0.015 0.000 0.869 590 G HN 0.362 nan 8.290 nan 0.000 0.502 591 F N 0.491 120.396 119.950 -0.075 0.000 2.578 591 F HA 0.404 4.931 4.527 -0.000 0.000 0.376 591 F C 1.545 177.310 175.800 -0.058 0.000 1.085 591 F CA 1.760 59.722 58.000 -0.064 0.000 1.260 591 F CB 0.668 39.653 39.000 -0.025 0.000 1.095 591 F HN 0.875 nan 8.300 nan 0.000 0.573 592 G N 3.225 111.788 108.800 -0.395 0.000 2.278 592 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.210 592 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.210 592 G C 0.751 175.545 174.900 -0.176 0.000 1.000 592 G CA 0.013 45.003 45.100 -0.184 0.000 0.635 592 G HN 0.638 nan 8.290 nan 0.000 0.495 593 V N 1.350 121.157 119.914 -0.178 0.000 2.261 593 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 593 V C 2.895 178.825 176.094 -0.273 0.000 1.047 593 V CA 2.920 65.126 62.300 -0.156 0.000 1.015 593 V CB -0.565 31.178 31.823 -0.133 0.000 0.642 593 V HN 0.495 nan 8.190 nan 0.000 0.446 594 R N -0.646 119.631 120.500 -0.373 0.000 2.066 594 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 594 R C 2.251 178.359 176.300 -0.320 0.000 1.131 594 R CA 1.441 57.223 56.100 -0.529 0.000 0.955 594 R CB -0.695 29.383 30.300 -0.371 0.000 0.851 594 R HN 0.371 nan 8.270 nan 0.000 0.432 595 L N 1.404 122.467 121.223 -0.267 0.000 1.991 595 L HA -0.241 4.099 4.340 -0.000 0.000 0.221 595 L C 1.989 178.820 176.870 -0.064 0.000 1.079 595 L CA 1.861 56.597 54.840 -0.174 0.000 0.778 595 L CB -0.480 41.440 42.059 -0.231 0.000 0.893 595 L HN 0.170 nan 8.230 nan 0.000 0.437 596 L N -1.608 119.581 121.223 -0.057 0.000 2.093 596 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 596 L C 2.312 179.252 176.870 0.116 0.000 1.085 596 L CA 1.560 56.440 54.840 0.066 0.000 0.755 596 L CB -0.990 41.112 42.059 0.072 0.000 0.904 596 L HN 0.333 nan 8.230 nan 0.000 0.435 597 T N -1.103 113.442 114.554 -0.015 0.000 2.737 597 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 597 T C 1.793 176.530 174.700 0.062 0.000 1.038 597 T CA 0.968 63.060 62.100 -0.014 0.000 1.144 597 T CB -0.107 68.639 68.868 -0.204 0.000 0.866 597 T HN 0.252 nan 8.240 nan 0.000 0.434 598 E N 0.747 120.982 120.200 0.059 0.000 2.085 598 E HA -0.108 4.241 4.350 -0.000 0.000 0.194 598 E C 1.889 178.549 176.600 0.100 0.000 0.994 598 E CA 0.901 57.374 56.400 0.122 0.000 0.801 598 E CB -0.467 29.297 29.700 0.107 0.000 0.743 598 E HN 0.532 nan 8.360 nan 0.000 0.453 599 F N 1.524 121.453 119.950 -0.035 0.000 2.069 599 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 599 F C 2.253 178.038 175.800 -0.025 0.000 1.113 599 F CA 1.148 59.116 58.000 -0.055 0.000 1.214 599 F CB -0.521 38.430 39.000 -0.082 0.000 0.978 599 F HN -0.208 nan 8.300 nan 0.000 0.474 600 V N 0.305 120.110 119.914 -0.182 0.000 2.295 600 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 600 V C 2.444 178.439 176.094 -0.166 0.000 1.049 600 V CA 1.820 63.977 62.300 -0.238 0.000 1.024 600 V CB -0.790 31.015 31.823 -0.031 0.000 0.648 600 V HN 0.322 nan 8.190 nan 0.000 0.447 601 L N 0.878 122.064 121.223 -0.061 0.000 2.093 601 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 601 L C 2.486 179.331 176.870 -0.041 0.000 1.085 601 L CA 2.381 57.208 54.840 -0.022 0.000 0.755 601 L CB -1.458 40.630 42.059 0.050 0.000 0.904 601 L HN 0.569 nan 8.230 nan 0.000 0.435 602 N N -1.134 117.531 118.700 -0.059 0.000 2.424 602 N HA 0.196 4.936 4.740 -0.000 0.000 0.178 602 N C 0.735 176.190 175.510 -0.092 0.000 1.060 602 N CA 0.970 53.988 53.050 -0.053 0.000 0.901 602 N CB -0.677 37.797 38.487 -0.021 0.000 0.979 602 N HN 0.515 nan 8.380 nan 0.000 0.451 603 D N 0.000 120.287 120.400 -0.189 0.000 6.856 603 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 603 D CA 0.000 53.879 54.000 -0.202 0.000 0.868 603 D CB 0.000 40.587 40.800 -0.356 0.000 0.688 603 D HN 0.000 nan 8.370 nan 0.000 0.683