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 2nq7_1_A DATA FIRST_RESID 90 DATA SEQUENCE YRYTGKLRPH YPLMPTRPVP SYIQRPDYAD HPLGMSESEQ ALKGTSQIKL DATA SEQUENCE LSSEDIEGMR LVCRLAREVL DVAAGMIKPG VTTEEIDHAV HLACIARNCY DATA SEQUENCE PSPLNYYNFP KSCCTSVNEV ICHGIPDRRP LQEGDIVNVD ITLYRNGYHG DATA SEQUENCE DLNETFFVGE VDDGARKLVQ TTYECLMQAI DAVKPGVRYR ELGNIIQKHA DATA SEQUENCE QANGFSVVRS YCGHGIHKLF HTAPNVPHYA KNKAVGVMKS GHVFTIEPMI DATA SEQUENCE CEGGWQDETW PDGWTAVTRD GKRSAQFEHT LLVTDTGCEI LTRRLDSARP DATA SEQUENCE HFMS 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.722 175.900 -0.297 0.000 1.272 90 Y CA 0.000 57.951 58.100 -0.248 0.000 1.940 90 Y CB 0.000 38.224 38.460 -0.394 0.000 1.050 91 R N 5.772 125.670 120.500 -1.003 0.000 2.215 91 R HA 0.386 4.735 4.340 0.014 0.000 0.337 91 R C -1.363 174.336 176.300 -1.002 0.000 1.010 91 R CA -0.391 55.280 56.100 -0.716 0.000 0.871 91 R CB 0.267 30.324 30.300 -0.405 0.000 1.134 91 R HN 0.685 nan 8.270 nan 0.000 0.477 92 Y N 1.498 121.523 120.300 -0.457 0.000 2.578 92 Y HA -0.084 4.474 4.550 0.013 0.000 0.339 92 Y C 2.022 177.886 175.900 -0.060 0.000 1.231 92 Y CA 0.863 58.872 58.100 -0.152 0.000 1.461 92 Y CB 1.239 39.683 38.460 -0.027 0.000 1.323 92 Y HN 0.658 nan 8.280 nan 0.000 0.590 93 T N -1.676 113.030 114.554 0.253 0.000 3.067 93 T HA 0.370 4.729 4.350 0.014 0.000 0.257 93 T C 0.785 175.581 174.700 0.160 0.000 1.105 93 T CA 0.528 62.724 62.100 0.161 0.000 1.104 93 T CB -0.192 68.781 68.868 0.175 0.000 0.925 93 T HN 0.754 nan 8.240 nan 0.000 0.498 94 G N 0.249 109.183 108.800 0.223 0.000 3.085 94 G HA2 0.465 4.433 3.960 0.014 0.000 0.264 94 G HA3 0.465 4.433 3.960 0.014 0.000 0.264 94 G C -0.077 174.902 174.900 0.133 0.000 1.206 94 G CA -0.701 44.493 45.100 0.156 0.000 0.809 94 G HN 0.061 nan 8.290 nan 0.000 0.592 95 K N -0.952 119.508 120.400 0.100 0.000 2.361 95 K HA 0.193 4.522 4.320 0.014 0.000 0.196 95 K C 0.583 177.215 176.600 0.055 0.000 1.039 95 K CA -0.174 56.149 56.287 0.060 0.000 1.001 95 K CB 0.051 32.580 32.500 0.048 0.000 0.795 95 K HN 0.141 nan 8.250 nan 0.000 0.495 96 L N 1.766 123.063 121.223 0.124 0.000 2.426 96 L HA 0.069 4.417 4.340 0.014 0.000 0.271 96 L C -0.235 176.660 176.870 0.042 0.000 1.169 96 L CA 0.588 55.526 54.840 0.164 0.000 0.836 96 L CB 0.426 42.654 42.059 0.283 0.000 1.112 96 L HN -0.012 nan 8.230 nan 0.000 0.465 97 R N 4.301 124.786 120.500 -0.025 0.000 2.740 97 R HA 0.525 4.873 4.340 0.014 0.000 0.273 97 R C -2.670 173.556 176.300 -0.123 0.000 0.998 97 R CA -1.834 53.992 56.100 -0.456 0.000 0.900 97 R CB 1.603 31.590 30.300 -0.520 0.000 1.223 97 R HN 0.409 nan 8.270 nan 0.000 0.466 98 P HA 0.199 nan 4.420 nan 0.000 0.275 98 P C -0.847 176.254 177.300 -0.331 0.000 1.228 98 P CA -0.269 62.688 63.100 -0.239 0.000 0.786 98 P CB 0.634 32.008 31.700 -0.543 0.000 0.927 99 H N 1.388 120.208 119.070 -0.416 0.000 2.697 99 H HA 0.377 4.941 4.556 0.014 0.000 0.270 99 H C -0.235 174.983 175.328 -0.185 0.000 1.188 99 H CA -0.113 55.779 56.048 -0.261 0.000 1.322 99 H CB -0.311 29.385 29.762 -0.110 0.000 1.405 99 H HN 0.277 nan 8.280 nan 0.000 0.502 100 Y N 2.107 122.442 120.300 0.058 0.000 2.480 100 Y HA 0.399 4.958 4.550 0.014 0.000 0.323 100 Y C -1.525 174.384 175.900 0.016 0.000 1.267 100 Y CA -2.619 55.502 58.100 0.035 0.000 1.336 100 Y CB 0.056 38.525 38.460 0.015 0.000 1.361 100 Y HN 0.455 nan 8.280 nan 0.000 0.518 101 P HA 0.328 nan 4.420 nan 0.000 0.278 101 P C -1.141 176.254 177.300 0.159 0.000 1.266 101 P CA -0.394 62.810 63.100 0.173 0.000 0.807 101 P CB 1.171 32.904 31.700 0.056 0.000 1.094 102 L N 0.927 122.217 121.223 0.112 0.000 2.357 102 L HA 0.294 4.642 4.340 0.014 0.000 0.273 102 L C 1.194 178.066 176.870 0.003 0.000 1.080 102 L CA -0.988 53.894 54.840 0.071 0.000 0.803 102 L CB 0.504 42.592 42.059 0.047 0.000 1.174 102 L HN 0.283 nan 8.230 nan 0.000 0.443 103 M N 1.973 121.560 119.600 -0.023 0.000 2.250 103 M HA 0.152 4.640 4.480 0.014 0.000 0.325 103 M C -1.960 174.295 176.300 -0.075 0.000 1.084 103 M CA -1.437 53.829 55.300 -0.057 0.000 1.161 103 M CB -0.776 31.767 32.600 -0.096 0.000 1.481 103 M HN 0.232 nan 8.290 nan 0.000 0.449 104 P HA 0.005 nan 4.420 nan 0.000 0.266 104 P C -0.429 176.810 177.300 -0.101 0.000 1.193 104 P CA 0.099 63.155 63.100 -0.074 0.000 0.770 104 P CB 0.091 31.754 31.700 -0.062 0.000 0.836 105 T N 1.311 115.814 114.554 -0.086 0.000 2.891 105 T HA 0.001 4.359 4.350 0.014 0.000 0.296 105 T C 0.270 174.891 174.700 -0.132 0.000 1.025 105 T CA -0.340 61.700 62.100 -0.099 0.000 1.149 105 T CB -0.005 68.832 68.868 -0.052 0.000 1.007 105 T HN 0.245 nan 8.240 nan 0.000 0.528 106 R N 4.521 124.883 120.500 -0.229 0.000 2.298 106 R HA 0.346 4.694 4.340 0.014 0.000 0.310 106 R C -1.921 174.287 176.300 -0.152 0.000 1.068 106 R CA -1.660 54.243 56.100 -0.327 0.000 0.957 106 R CB 0.402 30.221 30.300 -0.801 0.000 1.003 106 R HN 0.629 nan 8.270 nan 0.000 0.454 107 P HA 0.132 nan 4.420 nan 0.000 0.277 107 P C -0.726 176.685 177.300 0.185 0.000 1.240 107 P CA -0.374 62.773 63.100 0.078 0.000 0.798 107 P CB 1.187 32.913 31.700 0.043 0.000 0.979 108 V N 3.739 123.716 119.914 0.105 0.000 2.378 108 V HA 0.257 4.386 4.120 0.014 0.000 0.288 108 V C -2.078 173.973 176.094 -0.072 0.000 1.016 108 V CA -1.827 60.476 62.300 0.005 0.000 0.840 108 V CB 0.926 32.750 31.823 0.002 0.000 0.994 108 V HN 0.557 nan 8.190 nan 0.000 0.431 109 P HA -0.015 nan 4.420 nan 0.000 0.263 109 P C 1.066 178.167 177.300 -0.331 0.000 1.175 109 P CA 0.325 63.232 63.100 -0.321 0.000 0.761 109 P CB 0.513 31.800 31.700 -0.688 0.000 0.794 110 S N 1.821 117.438 115.700 -0.137 0.000 2.469 110 S HA -0.238 4.240 4.470 0.014 0.000 0.238 110 S C 1.618 176.209 174.600 -0.014 0.000 0.998 110 S CA 1.092 59.263 58.200 -0.048 0.000 0.957 110 S CB -1.272 61.940 63.200 0.019 0.000 0.764 110 S HN 0.619 nan 8.310 nan 0.000 0.514 111 Y N 0.883 121.204 120.300 0.035 0.000 2.571 111 Y HA 0.447 5.005 4.550 0.014 0.000 0.294 111 Y C 0.679 176.598 175.900 0.032 0.000 1.141 111 Y CA -1.156 56.960 58.100 0.027 0.000 1.308 111 Y CB -0.708 37.764 38.460 0.019 0.000 1.002 111 Y HN 0.191 nan 8.280 nan 0.000 0.551 112 I N 2.862 123.354 120.570 -0.131 0.000 2.371 112 I HA 0.036 4.214 4.170 0.014 0.000 0.290 112 I C 0.370 176.518 176.117 0.051 0.000 1.028 112 I CA -0.362 60.934 61.300 -0.006 0.000 1.345 112 I CB 1.000 38.943 38.000 -0.095 0.000 1.407 112 I HN 0.245 nan 8.210 nan 0.000 0.501 113 Q N 6.904 126.750 119.800 0.076 0.000 2.330 113 Q HA 0.129 4.477 4.340 0.014 0.000 0.279 113 Q C -0.767 175.286 176.000 0.088 0.000 1.024 113 Q CA 0.162 56.005 55.803 0.067 0.000 0.900 113 Q CB 0.677 29.442 28.738 0.045 0.000 1.221 113 Q HN 0.534 nan 8.270 nan 0.000 0.396 114 R N 4.300 124.766 120.500 -0.056 0.000 2.664 114 R HA 0.545 4.893 4.340 0.014 0.000 0.286 114 R C -2.238 173.731 176.300 -0.552 0.000 0.967 114 R CA -1.874 53.974 56.100 -0.419 0.000 0.933 114 R CB 1.124 31.162 30.300 -0.437 0.000 1.146 114 R HN 0.567 nan 8.270 nan 0.000 0.468 115 P HA 0.014 nan 4.420 nan 0.000 0.276 115 P C -0.403 176.437 177.300 -0.767 0.000 1.261 115 P CA -0.318 62.065 63.100 -1.194 0.000 0.800 115 P CB 0.684 31.387 31.700 -1.660 0.000 1.066 116 D N 0.849 120.989 120.400 -0.434 0.000 2.149 116 D HA -0.269 4.380 4.640 0.014 0.000 0.198 116 D C 1.707 177.913 176.300 -0.156 0.000 0.990 116 D CA 1.884 55.764 54.000 -0.201 0.000 0.839 116 D CB -1.610 39.170 40.800 -0.033 0.000 0.948 116 D HN 0.573 nan 8.370 nan 0.000 0.460 117 Y N -0.628 119.633 120.300 -0.065 0.000 2.509 117 Y HA 0.418 4.976 4.550 0.014 0.000 0.293 117 Y C 2.436 178.329 175.900 -0.012 0.000 1.133 117 Y CA 0.151 58.219 58.100 -0.053 0.000 1.283 117 Y CB -0.920 37.498 38.460 -0.071 0.000 1.001 117 Y HN 0.074 nan 8.280 nan 0.000 0.555 118 A N 0.982 123.585 122.820 -0.362 0.000 1.948 118 A HA -0.196 4.132 4.320 0.014 0.000 0.220 118 A C 1.512 179.096 177.584 -0.000 0.000 1.177 118 A CA 2.084 54.006 52.037 -0.191 0.000 0.636 118 A CB -0.642 18.031 19.000 -0.546 0.000 0.815 118 A HN 0.557 nan 8.150 nan 0.000 0.449 119 D N -1.896 118.490 120.400 -0.024 0.000 2.402 119 D HA 0.072 4.720 4.640 0.014 0.000 0.216 119 D C -0.075 176.251 176.300 0.042 0.000 1.128 119 D CA -0.132 53.875 54.000 0.012 0.000 0.833 119 D CB -0.113 40.671 40.800 -0.026 0.000 0.971 119 D HN 0.532 nan 8.370 nan 0.000 0.503 120 H N 2.451 121.517 119.070 -0.007 0.000 2.548 120 H HA 0.094 4.659 4.556 0.014 0.000 0.331 120 H C -1.415 173.911 175.328 -0.004 0.000 1.093 120 H CA -1.420 54.620 56.048 -0.013 0.000 1.367 120 H CB 2.155 31.900 29.762 -0.028 0.000 1.455 120 H HN -0.169 nan 8.280 nan 0.000 0.519 121 P HA -0.138 nan 4.420 nan 0.000 0.216 121 P C 1.047 178.430 177.300 0.138 0.000 1.150 121 P CA 1.126 64.225 63.100 -0.001 0.000 0.843 121 P CB 0.508 32.146 31.700 -0.103 0.000 0.787 122 L N -1.909 119.520 121.223 0.343 0.000 2.769 122 L HA 0.368 4.717 4.340 0.014 0.000 0.240 122 L C 1.260 178.149 176.870 0.032 0.000 1.163 122 L CA 0.291 55.241 54.840 0.184 0.000 0.962 122 L CB -0.611 41.538 42.059 0.151 0.000 1.258 122 L HN 0.055 nan 8.230 nan 0.000 0.513 123 G N 0.894 109.745 108.800 0.084 0.000 2.225 123 G HA2 -0.318 3.650 3.960 0.014 0.000 0.267 123 G HA3 -0.318 3.650 3.960 0.014 0.000 0.267 123 G C 0.252 174.734 174.900 -0.696 0.000 1.024 123 G CA 0.196 45.231 45.100 -0.108 0.000 0.784 123 G HN 0.310 nan 8.290 nan 0.000 0.507 124 M N 0.428 119.446 119.600 -0.970 0.000 2.250 124 M HA 0.412 4.901 4.480 0.014 0.000 0.344 124 M C 0.795 176.699 176.300 -0.660 0.000 1.150 124 M CA 0.036 54.606 55.300 -1.217 0.000 1.147 124 M CB 1.591 33.539 32.600 -1.086 0.000 1.498 124 M HN 0.136 nan 8.290 nan 0.000 0.461 125 S N 1.608 117.091 115.700 -0.361 0.000 2.474 125 S HA 0.195 4.674 4.470 0.014 0.000 0.320 125 S C 0.723 175.352 174.600 0.048 0.000 1.067 125 S CA -0.579 57.641 58.200 0.034 0.000 1.127 125 S CB 0.381 63.746 63.200 0.275 0.000 0.971 125 S HN 0.763 nan 8.310 nan 0.000 0.472 126 E N 2.317 122.540 120.200 0.038 0.000 2.077 126 E HA -0.140 4.218 4.350 0.014 0.000 0.193 126 E C 2.084 178.730 176.600 0.077 0.000 0.989 126 E CA 1.586 58.017 56.400 0.053 0.000 0.800 126 E CB -0.050 29.687 29.700 0.062 0.000 0.746 126 E HN 0.867 nan 8.360 nan 0.000 0.452 127 S N 0.757 116.514 115.700 0.096 0.000 2.399 127 S HA -0.215 4.263 4.470 0.014 0.000 0.231 127 S C 1.914 176.586 174.600 0.119 0.000 1.022 127 S CA 1.216 59.479 58.200 0.105 0.000 0.983 127 S CB -0.151 63.119 63.200 0.117 0.000 0.803 127 S HN 0.214 nan 8.310 nan 0.000 0.480 128 E N 1.109 121.396 120.200 0.145 0.000 2.051 128 E HA -0.076 4.282 4.350 0.014 0.000 0.189 128 E C 2.440 179.102 176.600 0.102 0.000 0.979 128 E CA 0.919 57.406 56.400 0.145 0.000 0.803 128 E CB -0.112 29.714 29.700 0.210 0.000 0.761 128 E HN 0.677 nan 8.360 nan 0.000 0.451 129 Q N -0.245 119.611 119.800 0.093 0.000 2.291 129 Q HA -0.063 4.286 4.340 0.014 0.000 0.205 129 Q C 1.846 177.875 176.000 0.049 0.000 0.970 129 Q CA 0.896 56.736 55.803 0.061 0.000 0.876 129 Q CB 0.024 28.795 28.738 0.055 0.000 0.935 129 Q HN 0.173 nan 8.270 nan 0.000 0.455 130 A N 0.220 123.074 122.820 0.058 0.000 2.248 130 A HA -0.001 4.327 4.320 0.014 0.000 0.210 130 A C 1.447 179.061 177.584 0.049 0.000 1.174 130 A CA 0.754 52.822 52.037 0.051 0.000 0.750 130 A CB -0.012 19.022 19.000 0.056 0.000 0.780 130 A HN 0.312 nan 8.150 nan 0.000 0.478 131 L N -1.795 119.459 121.223 0.052 0.000 3.217 131 L HA 0.189 4.537 4.340 0.014 0.000 0.288 131 L C 0.625 177.514 176.870 0.031 0.000 1.202 131 L CA -0.332 54.536 54.840 0.047 0.000 1.027 131 L CB 0.254 42.353 42.059 0.067 0.000 1.427 131 L HN 0.196 nan 8.230 nan 0.000 0.600 132 K N 1.241 121.655 120.400 0.024 0.000 2.484 132 K HA 0.207 4.535 4.320 0.014 0.000 0.280 132 K C 1.213 177.810 176.600 -0.004 0.000 1.013 132 K CA 1.290 57.579 56.287 0.003 0.000 1.029 132 K CB 0.403 32.899 32.500 -0.006 0.000 0.902 132 K HN 0.225 nan 8.250 nan 0.000 0.481 133 G N 2.387 111.179 108.800 -0.014 0.000 2.258 133 G HA2 -0.301 3.668 3.960 0.014 0.000 0.233 133 G HA3 -0.301 3.668 3.960 0.014 0.000 0.233 133 G C 0.155 175.048 174.900 -0.011 0.000 1.006 133 G CA 0.341 45.432 45.100 -0.016 0.000 0.620 133 G HN 0.853 nan 8.290 nan 0.000 0.511 134 T N -0.205 114.347 114.554 -0.003 0.000 2.907 134 T HA 0.561 4.919 4.350 0.014 0.000 0.298 134 T C 1.293 175.986 174.700 -0.011 0.000 1.017 134 T CA 0.875 62.975 62.100 0.001 0.000 1.118 134 T CB 1.626 70.503 68.868 0.015 0.000 0.948 134 T HN 1.232 nan 8.240 nan 0.000 0.531 135 S N 0.848 116.540 115.700 -0.015 0.000 2.539 135 S HA 0.142 4.620 4.470 0.014 0.000 0.221 135 S C 0.527 175.108 174.600 -0.032 0.000 0.987 135 S CA -0.652 57.529 58.200 -0.033 0.000 0.929 135 S CB -0.268 62.914 63.200 -0.031 0.000 0.832 135 S HN 0.872 nan 8.310 nan 0.000 0.492 136 Q N 1.300 121.095 119.800 -0.009 0.000 2.332 136 Q HA 0.431 4.779 4.340 0.014 0.000 0.263 136 Q C -1.016 174.975 176.000 -0.015 0.000 0.979 136 Q CA -0.126 55.679 55.803 0.003 0.000 0.885 136 Q CB 0.506 29.258 28.738 0.023 0.000 1.218 136 Q HN 0.521 nan 8.270 nan 0.000 0.405 137 I N 3.880 124.429 120.570 -0.035 0.000 2.378 137 I HA 0.288 4.466 4.170 0.014 0.000 0.291 137 I C -0.006 176.099 176.117 -0.020 0.000 0.992 137 I CA -0.770 60.461 61.300 -0.114 0.000 1.154 137 I CB 1.592 39.321 38.000 -0.452 0.000 1.315 137 I HN 0.589 nan 8.210 nan 0.000 0.448 138 K N 6.375 126.782 120.400 0.011 0.000 2.414 138 K HA 0.308 4.636 4.320 0.014 0.000 0.272 138 K C -1.038 175.608 176.600 0.077 0.000 0.993 138 K CA -0.096 56.190 56.287 -0.001 0.000 0.964 138 K CB 0.610 32.998 32.500 -0.188 0.000 0.925 138 K HN 0.561 nan 8.250 nan 0.000 0.487 139 L N 5.870 127.144 121.223 0.086 0.000 2.301 139 L HA 0.246 4.594 4.340 0.014 0.000 0.278 139 L C -0.681 176.221 176.870 0.055 0.000 1.022 139 L CA -1.075 53.843 54.840 0.130 0.000 0.854 139 L CB 0.941 43.064 42.059 0.107 0.000 1.226 139 L HN 0.553 nan 8.230 nan 0.000 0.429 140 L N 2.254 123.506 121.223 0.049 0.000 2.483 140 L HA 0.100 4.448 4.340 0.014 0.000 0.276 140 L C 0.957 177.845 176.870 0.029 0.000 1.213 140 L CA 0.757 55.612 54.840 0.025 0.000 0.843 140 L CB 0.790 42.870 42.059 0.034 0.000 1.107 140 L HN 0.690 nan 8.230 nan 0.000 0.487 141 S N 0.174 115.891 115.700 0.028 0.000 2.730 141 S HA 0.352 4.830 4.470 0.014 0.000 0.284 141 S C 1.126 175.730 174.600 0.006 0.000 1.153 141 S CA -0.278 57.935 58.200 0.022 0.000 0.995 141 S CB 1.238 64.456 63.200 0.031 0.000 1.058 141 S HN 0.512 nan 8.310 nan 0.000 0.552 142 S N 0.388 116.088 115.700 0.001 0.000 2.387 142 S HA -0.175 4.303 4.470 0.014 0.000 0.230 142 S C 1.721 176.305 174.600 -0.026 0.000 1.035 142 S CA 1.644 59.837 58.200 -0.013 0.000 1.014 142 S CB -0.618 62.577 63.200 -0.008 0.000 0.836 142 S HN 0.861 nan 8.310 nan 0.000 0.466 143 E N 0.856 121.053 120.200 -0.006 0.000 2.072 143 E HA -0.186 4.172 4.350 0.014 0.000 0.191 143 E C 1.205 177.773 176.600 -0.053 0.000 0.985 143 E CA 1.240 57.638 56.400 -0.004 0.000 0.801 143 E CB -0.011 29.717 29.700 0.046 0.000 0.750 143 E HN 0.365 nan 8.360 nan 0.000 0.452 144 D N 0.516 120.903 120.400 -0.022 0.000 2.117 144 D HA -0.133 4.515 4.640 0.014 0.000 0.198 144 D C 2.077 178.197 176.300 -0.300 0.000 0.982 144 D CA 0.877 54.812 54.000 -0.109 0.000 0.828 144 D CB -0.147 40.708 40.800 0.092 0.000 0.967 144 D HN 0.324 nan 8.370 nan 0.000 0.464 145 I N 1.222 121.705 120.570 -0.144 0.000 2.226 145 I HA -0.202 3.976 4.170 0.014 0.000 0.245 145 I C 2.258 178.274 176.117 -0.167 0.000 1.100 145 I CA 0.951 62.177 61.300 -0.123 0.000 1.374 145 I CB -0.101 37.865 38.000 -0.057 0.000 1.057 145 I HN -0.110 nan 8.210 nan 0.000 0.413 146 E N 0.878 120.981 120.200 -0.163 0.000 2.150 146 E HA -0.131 4.227 4.350 0.014 0.000 0.193 146 E C 2.242 178.706 176.600 -0.227 0.000 0.985 146 E CA 1.275 57.587 56.400 -0.147 0.000 0.814 146 E CB -0.439 29.201 29.700 -0.099 0.000 0.752 146 E HN 0.554 nan 8.360 nan 0.000 0.466 147 G N 0.632 109.176 108.800 -0.426 0.000 2.408 147 G HA2 -0.199 3.769 3.960 0.014 0.000 0.217 147 G HA3 -0.199 3.769 3.960 0.014 0.000 0.217 147 G C 1.544 176.112 174.900 -0.555 0.000 1.150 147 G CA 0.456 45.155 45.100 -0.668 0.000 0.776 147 G HN 0.107 nan 8.290 nan 0.000 0.542 148 M N 0.222 119.523 119.600 -0.498 0.000 2.200 148 M HA 0.110 4.598 4.480 0.014 0.000 0.265 148 M C 2.577 178.814 176.300 -0.106 0.000 1.066 148 M CA 0.831 56.010 55.300 -0.202 0.000 1.127 148 M CB -0.854 31.686 32.600 -0.099 0.000 1.379 148 M HN 0.194 nan 8.290 nan 0.000 0.420 149 R N -0.117 120.314 120.500 -0.115 0.000 2.096 149 R HA -0.162 4.186 4.340 0.014 0.000 0.235 149 R C 2.163 178.430 176.300 -0.056 0.000 1.127 149 R CA 1.116 57.175 56.100 -0.069 0.000 0.968 149 R CB -0.573 29.686 30.300 -0.068 0.000 0.861 149 R HN 0.203 nan 8.270 nan 0.000 0.440 150 L N 0.317 121.494 121.223 -0.076 0.000 2.005 150 L HA -0.101 4.248 4.340 0.014 0.000 0.207 150 L C 2.130 178.981 176.870 -0.032 0.000 1.072 150 L CA 1.521 56.331 54.840 -0.052 0.000 0.744 150 L CB -0.647 41.377 42.059 -0.060 0.000 0.895 150 L HN -0.039 nan 8.230 nan 0.000 0.433 151 V N -1.015 118.879 119.914 -0.034 0.000 2.490 151 V HA -0.302 3.826 4.120 0.014 0.000 0.250 151 V C 2.486 178.588 176.094 0.014 0.000 1.061 151 V CA 2.040 64.336 62.300 -0.007 0.000 1.064 151 V CB -0.228 31.600 31.823 0.008 0.000 0.670 151 V HN 0.739 nan 8.190 nan 0.000 0.461 152 C N -0.306 119.003 119.300 0.014 0.000 2.440 152 C HA -0.057 4.411 4.460 0.014 0.000 0.278 152 C C 2.758 177.768 174.990 0.034 0.000 1.295 152 C CA 1.352 60.391 59.018 0.034 0.000 1.738 152 C CB -1.224 26.533 27.740 0.028 0.000 1.987 152 C HN 0.650 nan 8.230 nan 0.000 0.492 153 R N 0.650 121.159 120.500 0.016 0.000 2.075 153 R HA -0.058 4.290 4.340 0.014 0.000 0.232 153 R C 2.018 178.333 176.300 0.025 0.000 1.126 153 R CA 1.383 57.495 56.100 0.019 0.000 0.963 153 R CB -0.273 30.029 30.300 0.003 0.000 0.858 153 R HN 0.474 nan 8.270 nan 0.000 0.435 154 L N 0.209 121.442 121.223 0.017 0.000 2.093 154 L HA -0.077 4.271 4.340 0.014 0.000 0.208 154 L C 2.697 179.584 176.870 0.027 0.000 1.085 154 L CA 1.152 56.002 54.840 0.017 0.000 0.755 154 L CB -0.538 41.525 42.059 0.007 0.000 0.904 154 L HN 0.318 nan 8.230 nan 0.000 0.435 155 A N 0.465 123.306 122.820 0.035 0.000 1.902 155 A HA -0.244 4.084 4.320 0.014 0.000 0.217 155 A C 2.348 179.971 177.584 0.065 0.000 1.181 155 A CA 1.814 53.879 52.037 0.046 0.000 0.623 155 A CB -0.454 18.578 19.000 0.053 0.000 0.818 155 A HN 0.330 nan 8.150 nan 0.000 0.443 156 R N 0.607 121.153 120.500 0.076 0.000 2.081 156 R HA -0.120 4.229 4.340 0.014 0.000 0.235 156 R C 1.753 178.109 176.300 0.092 0.000 1.131 156 R CA 2.190 58.351 56.100 0.103 0.000 0.960 156 R CB -0.790 29.573 30.300 0.105 0.000 0.856 156 R HN 0.662 nan 8.270 nan 0.000 0.436 157 E N -0.425 119.813 120.200 0.063 0.000 2.085 157 E HA -0.157 4.201 4.350 0.014 0.000 0.194 157 E C 1.882 178.506 176.600 0.041 0.000 0.994 157 E CA 1.666 58.096 56.400 0.050 0.000 0.801 157 E CB -0.051 29.667 29.700 0.030 0.000 0.743 157 E HN 0.167 nan 8.360 nan 0.000 0.453 158 V N 1.171 121.107 119.914 0.037 0.000 2.453 158 V HA -0.205 3.924 4.120 0.014 0.000 0.247 158 V C 2.215 178.328 176.094 0.032 0.000 1.048 158 V CA 1.115 63.430 62.300 0.024 0.000 1.049 158 V CB -0.287 31.547 31.823 0.019 0.000 0.672 158 V HN 0.216 nan 8.190 nan 0.000 0.457 159 L N 0.464 121.727 121.223 0.066 0.000 2.046 159 L HA -0.153 4.195 4.340 0.014 0.000 0.208 159 L C 2.046 178.944 176.870 0.046 0.000 1.077 159 L CA 2.007 56.904 54.840 0.094 0.000 0.747 159 L CB -0.847 41.307 42.059 0.159 0.000 0.896 159 L HN 0.289 nan 8.230 nan 0.000 0.432 160 D N -0.898 119.545 120.400 0.073 0.000 2.178 160 D HA -0.156 4.493 4.640 0.014 0.000 0.201 160 D C 2.349 178.594 176.300 -0.091 0.000 0.980 160 D CA 1.434 55.450 54.000 0.025 0.000 0.842 160 D CB -0.194 40.692 40.800 0.143 0.000 0.948 160 D HN 0.284 nan 8.370 nan 0.000 0.472 161 V N 1.348 121.230 119.914 -0.053 0.000 2.295 161 V HA -0.227 3.901 4.120 0.014 0.000 0.246 161 V C 2.541 178.557 176.094 -0.129 0.000 1.049 161 V CA 1.794 64.050 62.300 -0.073 0.000 1.024 161 V CB -0.754 31.044 31.823 -0.041 0.000 0.648 161 V HN 0.190 nan 8.190 nan 0.000 0.447 162 A N -0.022 122.721 122.820 -0.129 0.000 1.902 162 A HA -0.120 4.208 4.320 0.014 0.000 0.217 162 A C 2.430 179.781 177.584 -0.388 0.000 1.181 162 A CA 2.033 53.965 52.037 -0.175 0.000 0.623 162 A CB -0.797 18.153 19.000 -0.083 0.000 0.818 162 A HN 0.578 nan 8.150 nan 0.000 0.443 163 A N -0.457 122.020 122.820 -0.572 0.000 1.940 163 A HA 0.066 4.395 4.320 0.014 0.000 0.219 163 A C 2.314 179.516 177.584 -0.637 0.000 1.176 163 A CA 1.876 53.288 52.037 -1.042 0.000 0.631 163 A CB -1.312 16.899 19.000 -1.316 0.000 0.814 163 A HN 0.827 nan 8.150 nan 0.000 0.446 164 G N -1.372 107.200 108.800 -0.379 0.000 2.679 164 G HA2 0.018 3.986 3.960 0.014 0.000 0.212 164 G HA3 0.018 3.986 3.960 0.014 0.000 0.212 164 G C 1.300 176.091 174.900 -0.182 0.000 1.137 164 G CA 0.825 45.792 45.100 -0.221 0.000 0.787 164 G HN 0.518 nan 8.290 nan 0.000 0.534 165 M N 0.505 119.976 119.600 -0.214 0.000 2.382 165 M HA 0.296 4.785 4.480 0.014 0.000 0.247 165 M C -0.118 176.092 176.300 -0.149 0.000 1.104 165 M CA -0.060 55.150 55.300 -0.149 0.000 1.030 165 M CB 0.701 33.228 32.600 -0.122 0.000 1.424 165 M HN -0.077 nan 8.290 nan 0.000 0.486 166 I N 4.054 124.490 120.570 -0.224 0.000 2.581 166 I HA 0.081 4.259 4.170 0.014 0.000 0.285 166 I C 0.201 176.270 176.117 -0.080 0.000 1.129 166 I CA 0.776 61.974 61.300 -0.169 0.000 1.397 166 I CB -1.143 36.701 38.000 -0.260 0.000 1.399 166 I HN 0.356 nan 8.210 nan 0.000 0.537 167 K N 5.951 126.328 120.400 -0.039 0.000 2.703 167 K HA 0.494 4.822 4.320 0.014 0.000 0.285 167 K C -3.348 173.250 176.600 -0.004 0.000 1.014 167 K CA -1.576 54.704 56.287 -0.011 0.000 0.858 167 K CB 0.973 33.461 32.500 -0.019 0.000 1.467 167 K HN -0.015 nan 8.250 nan 0.000 0.383 168 P HA 0.031 nan 4.420 nan 0.000 0.265 168 P C 0.683 177.982 177.300 -0.002 0.000 1.187 168 P CA 1.831 64.934 63.100 0.005 0.000 0.766 168 P CB 0.612 32.318 31.700 0.010 0.000 0.820 169 G N 0.910 109.707 108.800 -0.005 0.000 2.284 169 G HA2 -0.226 3.742 3.960 0.014 0.000 0.230 169 G HA3 -0.226 3.742 3.960 0.014 0.000 0.230 169 G C 0.088 174.981 174.900 -0.011 0.000 1.021 169 G CA -0.062 45.034 45.100 -0.007 0.000 0.619 169 G HN 0.545 nan 8.290 nan 0.000 0.510 170 V N 3.091 122.996 119.914 -0.015 0.000 2.614 170 V HA 0.534 4.662 4.120 0.014 0.000 0.291 170 V C 1.241 177.322 176.094 -0.021 0.000 1.049 170 V CA 0.394 62.684 62.300 -0.017 0.000 1.038 170 V CB 1.149 32.957 31.823 -0.025 0.000 0.980 170 V HN 0.819 nan 8.190 nan 0.000 0.481 171 T N 0.421 114.965 114.554 -0.016 0.000 2.899 171 T HA 0.200 4.558 4.350 0.014 0.000 0.284 171 T C 1.331 176.023 174.700 -0.013 0.000 1.004 171 T CA 0.114 62.199 62.100 -0.025 0.000 1.043 171 T CB 1.328 70.186 68.868 -0.017 0.000 1.013 171 T HN 0.859 nan 8.240 nan 0.000 0.518 172 T N -1.359 113.185 114.554 -0.018 0.000 2.915 172 T HA -0.083 4.275 4.350 0.014 0.000 0.269 172 T C 1.554 176.266 174.700 0.020 0.000 1.071 172 T CA 1.189 63.291 62.100 0.003 0.000 1.132 172 T CB -0.505 68.367 68.868 0.005 0.000 0.878 172 T HN 0.791 nan 8.240 nan 0.000 0.479 173 E N 1.253 121.463 120.200 0.017 0.000 2.106 173 E HA -0.150 4.209 4.350 0.014 0.000 0.192 173 E C 2.205 178.834 176.600 0.048 0.000 0.984 173 E CA 1.024 57.438 56.400 0.024 0.000 0.806 173 E CB -0.041 29.667 29.700 0.014 0.000 0.750 173 E HN 0.696 nan 8.360 nan 0.000 0.458 174 E N 0.229 120.457 120.200 0.048 0.000 2.072 174 E HA -0.186 4.173 4.350 0.014 0.000 0.191 174 E C 2.083 178.722 176.600 0.066 0.000 0.985 174 E CA 0.793 57.237 56.400 0.073 0.000 0.801 174 E CB 0.022 29.744 29.700 0.037 0.000 0.750 174 E HN 0.309 nan 8.360 nan 0.000 0.452 175 I N 1.579 122.169 120.570 0.033 0.000 2.179 175 I HA -0.255 3.923 4.170 0.014 0.000 0.242 175 I C 2.261 178.410 176.117 0.052 0.000 1.088 175 I CA 1.622 62.933 61.300 0.018 0.000 1.357 175 I CB -1.103 36.899 38.000 0.003 0.000 1.051 175 I HN 0.130 nan 8.210 nan 0.000 0.409 176 D N -0.219 120.224 120.400 0.072 0.000 2.144 176 D HA -0.262 4.386 4.640 0.014 0.000 0.199 176 D C 2.311 178.703 176.300 0.153 0.000 0.984 176 D CA 1.368 55.426 54.000 0.096 0.000 0.834 176 D CB -0.106 40.738 40.800 0.072 0.000 0.955 176 D HN 0.460 nan 8.370 nan 0.000 0.465 177 H N -0.929 118.152 119.070 0.019 0.000 2.321 177 H HA -0.120 4.445 4.556 0.014 0.000 0.300 177 H C 1.994 177.359 175.328 0.062 0.000 1.087 177 H CA 1.172 57.235 56.048 0.026 0.000 1.319 177 H CB 0.026 29.789 29.762 0.001 0.000 1.379 177 H HN 0.253 nan 8.280 nan 0.000 0.501 178 A N 0.286 123.141 122.820 0.058 0.000 1.902 178 A HA -0.117 4.211 4.320 0.014 0.000 0.217 178 A C 2.649 180.244 177.584 0.018 0.000 1.181 178 A CA 1.450 53.465 52.037 -0.037 0.000 0.623 178 A CB -0.813 18.156 19.000 -0.052 0.000 0.818 178 A HN 0.331 nan 8.150 nan 0.000 0.443 179 V N -0.574 119.373 119.914 0.055 0.000 2.343 179 V HA -0.287 3.842 4.120 0.014 0.000 0.247 179 V C 2.451 178.584 176.094 0.066 0.000 1.051 179 V CA 2.548 64.878 62.300 0.050 0.000 1.036 179 V CB -0.920 30.940 31.823 0.062 0.000 0.654 179 V HN 0.846 nan 8.190 nan 0.000 0.451 180 H N -0.094 118.991 119.070 0.025 0.000 2.319 180 H HA -0.140 4.425 4.556 0.014 0.000 0.299 180 H C 2.067 177.399 175.328 0.008 0.000 1.092 180 H CA 2.091 58.147 56.048 0.013 0.000 1.302 180 H CB -0.189 29.607 29.762 0.056 0.000 1.373 180 H HN 0.319 nan 8.280 nan 0.000 0.497 181 L N -0.449 120.834 121.223 0.100 0.000 2.083 181 L HA -0.118 4.230 4.340 0.014 0.000 0.209 181 L C 2.805 179.653 176.870 -0.036 0.000 1.083 181 L CA 0.896 55.744 54.840 0.014 0.000 0.752 181 L CB -0.625 41.434 42.059 -0.000 0.000 0.899 181 L HN 0.425 nan 8.230 nan 0.000 0.433 182 A N -0.881 121.921 122.820 -0.029 0.000 1.969 182 A HA -0.200 4.129 4.320 0.014 0.000 0.218 182 A C 2.404 179.965 177.584 -0.039 0.000 1.169 182 A CA 1.651 53.671 52.037 -0.028 0.000 0.635 182 A CB -1.002 17.986 19.000 -0.018 0.000 0.810 182 A HN 0.517 nan 8.150 nan 0.000 0.445 183 C N -0.852 118.406 119.300 -0.072 0.000 2.453 183 C HA -0.045 4.423 4.460 0.014 0.000 0.277 183 C C 2.540 177.476 174.990 -0.089 0.000 1.262 183 C CA 0.916 59.882 59.018 -0.087 0.000 1.718 183 C CB -1.300 26.351 27.740 -0.149 0.000 2.031 183 C HN 0.640 nan 8.230 nan 0.000 0.480 184 I N 1.499 121.984 120.570 -0.142 0.000 2.208 184 I HA -0.238 3.940 4.170 0.014 0.000 0.245 184 I C 2.703 178.828 176.117 0.013 0.000 1.097 184 I CA 1.693 62.935 61.300 -0.095 0.000 1.363 184 I CB -0.463 37.458 38.000 -0.133 0.000 1.051 184 I HN 0.287 nan 8.210 nan 0.000 0.413 185 A N 0.426 123.250 122.820 0.006 0.000 2.076 185 A HA -0.161 4.168 4.320 0.014 0.000 0.220 185 A C 2.123 179.724 177.584 0.029 0.000 1.160 185 A CA 1.382 53.435 52.037 0.028 0.000 0.653 185 A CB -0.493 18.512 19.000 0.008 0.000 0.801 185 A HN 0.399 nan 8.150 nan 0.000 0.455 186 R N -0.623 119.887 120.500 0.017 0.000 2.466 186 R HA 0.145 4.493 4.340 0.014 0.000 0.279 186 R C -0.260 176.058 176.300 0.030 0.000 0.976 186 R CA -0.035 56.076 56.100 0.017 0.000 1.081 186 R CB 0.031 30.334 30.300 0.005 0.000 1.215 186 R HN 0.444 nan 8.270 nan 0.000 0.546 187 N N 0.189 118.928 118.700 0.064 0.000 2.740 187 N HA -0.173 4.575 4.740 0.014 0.000 0.248 187 N C -1.030 174.513 175.510 0.055 0.000 1.062 187 N CA 0.919 54.029 53.050 0.100 0.000 0.704 187 N CB -1.434 37.112 38.487 0.099 0.000 0.968 187 N HN 0.240 nan 8.380 nan 0.000 0.547 188 C N 0.139 119.455 119.300 0.028 0.000 2.614 188 C HA 0.514 4.982 4.460 0.014 0.000 0.320 188 C C 0.458 175.480 174.990 0.054 0.000 1.200 188 C CA -1.088 57.952 59.018 0.036 0.000 1.700 188 C CB 1.434 29.182 27.740 0.013 0.000 2.275 188 C HN 0.392 nan 8.230 nan 0.000 0.492 189 Y N 4.078 124.388 120.300 0.017 0.000 2.323 189 Y HA 0.442 5.000 4.550 0.014 0.000 0.331 189 Y C -2.104 173.811 175.900 0.024 0.000 1.092 189 Y CA -2.082 56.027 58.100 0.015 0.000 1.150 189 Y CB 1.309 39.813 38.460 0.072 0.000 1.200 189 Y HN 0.478 nan 8.280 nan 0.000 0.472 190 P HA 0.067 nan 4.420 nan 0.000 0.277 190 P C 0.043 177.315 177.300 -0.046 0.000 1.354 190 P CA 0.241 63.210 63.100 -0.218 0.000 0.891 190 P CB 1.297 32.862 31.700 -0.224 0.000 1.058 191 S N 5.040 120.827 115.700 0.144 0.000 2.400 191 S HA -0.144 4.335 4.470 0.014 0.000 0.234 191 S C -0.694 174.066 174.600 0.265 0.000 1.049 191 S CA 1.792 60.120 58.200 0.212 0.000 1.039 191 S CB -1.781 61.241 63.200 -0.297 0.000 0.856 191 S HN 0.507 nan 8.310 nan 0.000 0.465 192 P HA 0.040 nan 4.420 nan 0.000 0.223 192 P C 0.324 177.862 177.300 0.396 0.000 1.151 192 P CA 0.313 63.520 63.100 0.178 0.000 0.787 192 P CB -0.024 31.650 31.700 -0.043 0.000 0.788 193 L N 0.814 122.257 121.223 0.367 0.000 2.597 193 L HA 0.060 4.409 4.340 0.014 0.000 0.271 193 L C 0.720 177.897 176.870 0.512 0.000 1.157 193 L CA 0.606 55.657 54.840 0.352 0.000 0.928 193 L CB -1.725 40.400 42.059 0.109 0.000 1.216 193 L HN 0.042 nan 8.230 nan 0.000 0.481 194 N N 3.004 121.946 118.700 0.404 0.000 2.828 194 N HA -0.335 4.413 4.740 0.014 0.000 0.248 194 N C -0.555 175.217 175.510 0.435 0.000 1.044 194 N CA 1.134 54.408 53.050 0.374 0.000 0.851 194 N CB -1.746 36.942 38.487 0.336 0.000 1.136 194 N HN 0.601 nan 8.380 nan 0.000 0.572 195 Y N 1.296 121.768 120.300 0.287 0.000 2.587 195 Y HA 0.247 4.805 4.550 0.014 0.000 0.344 195 Y C 0.039 176.092 175.900 0.255 0.000 1.061 195 Y CA 0.285 58.366 58.100 -0.031 0.000 1.370 195 Y CB -0.619 37.795 38.460 -0.077 0.000 1.163 195 Y HN 0.236 nan 8.280 nan 0.000 0.527 196 Y N 4.993 125.174 120.300 -0.199 0.000 3.305 196 Y HA -0.406 4.153 4.550 0.014 0.000 0.212 196 Y C 0.912 176.995 175.900 0.306 0.000 1.248 196 Y CA 0.956 59.038 58.100 -0.030 0.000 1.359 196 Y CB -1.862 36.514 38.460 -0.140 0.000 1.407 196 Y HN 0.864 nan 8.280 nan 0.000 0.572 197 N N -2.845 116.029 118.700 0.289 0.000 2.828 197 N HA -0.263 4.485 4.740 0.014 0.000 0.248 197 N C -0.012 175.693 175.510 0.325 0.000 1.044 197 N CA 1.193 54.420 53.050 0.295 0.000 0.851 197 N CB -1.510 37.127 38.487 0.250 0.000 1.136 197 N HN 0.514 nan 8.380 nan 0.000 0.572 198 F N 3.410 123.439 119.950 0.131 0.000 2.608 198 F HA 0.099 4.634 4.527 0.014 0.000 0.380 198 F C -0.798 174.938 175.800 -0.106 0.000 1.083 198 F CA -1.181 56.611 58.000 -0.346 0.000 1.266 198 F CB 0.823 39.386 39.000 -0.729 0.000 1.076 198 F HN -0.036 nan 8.300 nan 0.000 0.574 199 P HA -0.071 nan 4.420 nan 0.000 0.236 199 P C -0.259 176.865 177.300 -0.293 0.000 1.177 199 P CA 1.113 63.995 63.100 -0.365 0.000 0.773 199 P CB 0.411 31.922 31.700 -0.316 0.000 0.878 200 K N -0.916 119.243 120.400 -0.401 0.000 2.279 200 K HA 0.411 4.740 4.320 0.014 0.000 0.238 200 K C 0.986 177.726 176.600 0.233 0.000 1.084 200 K CA -0.693 55.564 56.287 -0.050 0.000 0.885 200 K CB 0.647 33.113 32.500 -0.057 0.000 1.319 200 K HN -0.290 nan 8.250 nan 0.000 0.494 201 S N -0.140 115.675 115.700 0.191 0.000 2.556 201 S HA 0.087 4.565 4.470 0.014 0.000 0.216 201 S C 0.512 175.206 174.600 0.157 0.000 0.970 201 S CA -0.400 57.911 58.200 0.187 0.000 0.912 201 S CB -0.537 62.799 63.200 0.228 0.000 0.790 201 S HN 0.644 nan 8.310 nan 0.000 0.504 202 C N -1.115 118.308 119.300 0.205 0.000 3.306 202 C HA 0.724 5.192 4.460 0.014 0.000 0.335 202 C C -0.964 174.125 174.990 0.166 0.000 1.382 202 C CA -1.605 57.485 59.018 0.119 0.000 1.254 202 C CB 0.430 28.225 27.740 0.092 0.000 1.555 202 C HN 0.206 nan 8.230 nan 0.000 0.463 203 C N 2.261 121.600 119.300 0.064 0.000 2.329 203 C HA 0.872 5.340 4.460 0.014 0.000 0.329 203 C C 0.532 175.568 174.990 0.076 0.000 1.275 203 C CA 0.037 59.113 59.018 0.097 0.000 1.726 203 C CB 0.745 28.488 27.740 0.005 0.000 2.291 203 C HN 1.067 nan 8.230 nan 0.000 0.514 204 T N 0.203 114.809 114.554 0.086 0.000 2.833 204 T HA 0.532 4.890 4.350 0.014 0.000 0.297 204 T C -0.504 174.200 174.700 0.007 0.000 1.015 204 T CA -0.301 61.826 62.100 0.044 0.000 0.963 204 T CB 0.828 69.726 68.868 0.051 0.000 0.955 204 T HN 0.522 nan 8.240 nan 0.000 0.449 205 S N 2.973 118.652 115.700 -0.035 0.000 2.532 205 S HA 0.487 4.966 4.470 0.014 0.000 0.318 205 S C 0.168 174.723 174.600 -0.075 0.000 1.083 205 S CA -0.720 57.432 58.200 -0.079 0.000 1.131 205 S CB 0.810 63.934 63.200 -0.126 0.000 0.973 205 S HN 0.722 nan 8.310 nan 0.000 0.468 206 V N 4.757 124.638 119.914 -0.055 0.000 2.509 206 V HA 0.292 4.421 4.120 0.014 0.000 0.284 206 V C 1.025 177.101 176.094 -0.030 0.000 1.047 206 V CA -0.569 61.713 62.300 -0.030 0.000 0.952 206 V CB 0.677 32.495 31.823 -0.009 0.000 0.988 206 V HN 0.902 nan 8.190 nan 0.000 0.469 207 N N 3.443 122.131 118.700 -0.019 0.000 1.482 207 N HA -0.319 4.429 4.740 0.014 0.000 0.143 207 N C 1.581 177.078 175.510 -0.022 0.000 0.494 207 N CA 2.204 55.249 53.050 -0.010 0.000 1.128 207 N CB -0.705 37.793 38.487 0.019 0.000 1.360 207 N HN 0.972 nan 8.380 nan 0.000 0.441 208 E N 2.140 122.344 120.200 0.007 0.000 2.472 208 E HA -0.014 4.344 4.350 0.014 0.000 0.200 208 E C 0.210 176.787 176.600 -0.039 0.000 1.046 208 E CA 0.442 56.848 56.400 0.009 0.000 0.871 208 E CB -0.203 29.538 29.700 0.068 0.000 0.806 208 E HN 0.348 nan 8.360 nan 0.000 0.533 209 V N 2.557 122.418 119.914 -0.089 0.000 2.439 209 V HA 0.024 4.152 4.120 0.014 0.000 0.271 209 V C 1.730 177.728 176.094 -0.161 0.000 1.040 209 V CA -0.082 62.111 62.300 -0.179 0.000 1.002 209 V CB 0.686 32.376 31.823 -0.222 0.000 1.000 209 V HN 0.151 nan 8.190 nan 0.000 0.477 210 I N 4.112 124.579 120.570 -0.171 0.000 2.233 210 I HA -0.049 4.129 4.170 0.014 0.000 0.243 210 I C 1.008 176.962 176.117 -0.271 0.000 1.093 210 I CA 1.396 62.590 61.300 -0.176 0.000 1.380 210 I CB 0.121 38.041 38.000 -0.133 0.000 1.067 210 I HN 0.871 nan 8.210 nan 0.000 0.413 211 C N -3.071 116.010 119.300 -0.364 0.000 3.216 211 C HA 0.346 4.815 4.460 0.014 0.000 0.346 211 C C 0.284 175.075 174.990 -0.331 0.000 1.384 211 C CA -0.938 57.811 59.018 -0.448 0.000 1.208 211 C CB 1.063 28.330 27.740 -0.788 0.000 1.483 211 C HN 0.688 nan 8.230 nan 0.000 0.453 212 H N -0.763 118.213 119.070 -0.156 0.000 2.899 212 H HA -0.121 4.444 4.556 0.014 0.000 0.282 212 H C 0.930 176.317 175.328 0.097 0.000 1.198 212 H CA 0.540 56.569 56.048 -0.032 0.000 1.140 212 H CB -1.339 28.480 29.762 0.096 0.000 1.317 212 H HN 1.247 nan 8.280 nan 0.000 0.375 213 G N 0.763 109.624 108.800 0.102 0.000 2.441 213 G HA2 0.389 4.358 3.960 0.014 0.000 0.243 213 G HA3 0.389 4.358 3.960 0.014 0.000 0.243 213 G C 0.250 175.263 174.900 0.188 0.000 1.281 213 G CA -0.411 44.722 45.100 0.056 0.000 0.854 213 G HN 0.325 nan 8.290 nan 0.000 0.560 214 I N 3.534 124.201 120.570 0.162 0.000 2.315 214 I HA 0.168 4.346 4.170 0.014 0.000 0.291 214 I C -1.947 174.219 176.117 0.082 0.000 1.006 214 I CA -1.908 59.451 61.300 0.098 0.000 1.265 214 I CB 1.992 39.997 38.000 0.008 0.000 1.387 214 I HN 0.234 nan 8.210 nan 0.000 0.475 215 P HA -0.046 nan 4.420 nan 0.000 0.261 215 P C -1.234 176.092 177.300 0.043 0.000 1.183 215 P CA 0.391 63.522 63.100 0.051 0.000 0.761 215 P CB 0.350 32.080 31.700 0.051 0.000 0.785 216 D N 1.540 121.963 120.400 0.038 0.000 2.958 216 D HA 0.238 4.887 4.640 0.014 0.000 0.306 216 D C 0.399 176.712 176.300 0.021 0.000 1.226 216 D CA -0.686 53.344 54.000 0.051 0.000 1.032 216 D CB 0.562 41.406 40.800 0.073 0.000 1.400 216 D HN 0.051 nan 8.370 nan 0.000 0.587 217 R N -1.009 119.522 120.500 0.052 0.000 2.313 217 R HA 0.141 4.489 4.340 0.014 0.000 0.199 217 R C 0.661 176.932 176.300 -0.048 0.000 0.958 217 R CA -0.156 55.968 56.100 0.041 0.000 1.047 217 R CB -0.124 30.238 30.300 0.103 0.000 0.955 217 R HN 0.199 nan 8.270 nan 0.000 0.481 218 R N 2.547 122.889 120.500 -0.263 0.000 2.370 218 R HA 0.117 4.465 4.340 0.014 0.000 0.309 218 R C -2.452 173.709 176.300 -0.232 0.000 1.059 218 R CA -1.635 54.132 56.100 -0.556 0.000 0.981 218 R CB 0.533 30.272 30.300 -0.935 0.000 0.972 218 R HN -0.165 nan 8.270 nan 0.000 0.437 219 P HA 0.052 nan 4.420 nan 0.000 0.276 219 P C -0.576 176.683 177.300 -0.067 0.000 1.230 219 P CA -0.194 62.864 63.100 -0.070 0.000 0.776 219 P CB 0.676 32.356 31.700 -0.033 0.000 0.888 220 L N 3.037 124.235 121.223 -0.042 0.000 2.490 220 L HA 0.069 4.417 4.340 0.014 0.000 0.274 220 L C 0.933 177.796 176.870 -0.011 0.000 1.201 220 L CA 0.442 55.268 54.840 -0.023 0.000 0.869 220 L CB -0.099 41.955 42.059 -0.008 0.000 1.123 220 L HN 0.339 nan 8.230 nan 0.000 0.484 221 Q N 1.516 121.315 119.800 -0.002 0.000 2.306 221 Q HA 0.244 4.592 4.340 0.014 0.000 0.265 221 Q C -0.652 175.359 176.000 0.018 0.000 1.022 221 Q CA -0.951 54.856 55.803 0.006 0.000 0.853 221 Q CB 2.188 30.929 28.738 0.006 0.000 1.327 221 Q HN 0.392 nan 8.270 nan 0.000 0.449 222 E N 0.332 120.542 120.200 0.017 0.000 2.529 222 E HA 0.091 4.450 4.350 0.014 0.000 0.259 222 E C 0.707 177.319 176.600 0.020 0.000 0.966 222 E CA 1.807 58.220 56.400 0.021 0.000 0.937 222 E CB -0.066 29.643 29.700 0.014 0.000 0.923 222 E HN 0.737 nan 8.360 nan 0.000 0.468 223 G N 4.016 112.831 108.800 0.025 0.000 2.234 223 G HA2 -0.227 3.741 3.960 0.014 0.000 0.235 223 G HA3 -0.227 3.741 3.960 0.014 0.000 0.235 223 G C -0.060 174.860 174.900 0.034 0.000 0.997 223 G CA 0.040 45.149 45.100 0.015 0.000 0.623 223 G HN 0.632 nan 8.290 nan 0.000 0.514 224 D N 0.943 121.371 120.400 0.048 0.000 2.357 224 D HA 0.556 5.204 4.640 0.014 0.000 0.242 224 D C 1.095 177.456 176.300 0.102 0.000 1.153 224 D CA 0.617 54.650 54.000 0.056 0.000 0.918 224 D CB 1.134 41.959 40.800 0.042 0.000 1.181 224 D HN 0.798 nan 8.370 nan 0.000 0.435 225 I N -2.104 118.519 120.570 0.088 0.000 2.569 225 I HA 0.666 4.844 4.170 0.014 0.000 0.296 225 I C -0.902 175.239 176.117 0.039 0.000 1.028 225 I CA -1.024 60.344 61.300 0.113 0.000 1.082 225 I CB 2.219 40.279 38.000 0.100 0.000 1.264 225 I HN 0.033 nan 8.210 nan 0.000 0.429 226 V N 5.158 125.094 119.914 0.036 0.000 2.733 226 V HA 0.453 4.581 4.120 0.014 0.000 0.306 226 V C -1.369 174.701 176.094 -0.041 0.000 1.084 226 V CA -0.365 61.944 62.300 0.014 0.000 0.905 226 V CB 1.990 33.855 31.823 0.071 0.000 1.010 226 V HN 0.967 nan 8.190 nan 0.000 0.424 227 N N 4.856 123.482 118.700 -0.124 0.000 2.430 227 N HA 0.553 5.301 4.740 0.014 0.000 0.292 227 N C -1.417 174.047 175.510 -0.077 0.000 1.051 227 N CA -0.187 52.722 53.050 -0.235 0.000 0.917 227 N CB 2.032 40.338 38.487 -0.301 0.000 1.164 227 N HN 0.493 nan 8.380 nan 0.000 0.484 228 V N 2.813 122.708 119.914 -0.032 0.000 2.409 228 V HA 0.236 4.364 4.120 0.014 0.000 0.291 228 V C -0.465 175.635 176.094 0.010 0.000 1.020 228 V CA -0.844 61.502 62.300 0.075 0.000 0.848 228 V CB 1.457 33.423 31.823 0.239 0.000 0.990 228 V HN 0.623 nan 8.190 nan 0.000 0.430 229 D N 4.706 125.111 120.400 0.009 0.000 2.344 229 D HA 0.462 5.110 4.640 0.014 0.000 0.239 229 D C -0.851 175.473 176.300 0.041 0.000 1.064 229 D CA -0.315 53.693 54.000 0.013 0.000 0.829 229 D CB 1.307 42.115 40.800 0.013 0.000 1.129 229 D HN 0.192 nan 8.370 nan 0.000 0.506 230 I N 2.727 123.328 120.570 0.051 0.000 2.441 230 I HA 0.378 4.556 4.170 0.014 0.000 0.295 230 I C 0.058 176.198 176.117 0.039 0.000 0.994 230 I CA -0.435 60.893 61.300 0.047 0.000 1.144 230 I CB 1.659 39.692 38.000 0.055 0.000 1.314 230 I HN 0.285 nan 8.210 nan 0.000 0.445 231 T N 6.660 121.211 114.554 -0.006 0.000 2.991 231 T HA 0.608 4.967 4.350 0.014 0.000 0.303 231 T C -0.620 174.042 174.700 -0.063 0.000 1.015 231 T CA -0.401 61.652 62.100 -0.078 0.000 1.007 231 T CB 1.923 70.606 68.868 -0.308 0.000 1.034 231 T HN 0.115 nan 8.240 nan 0.000 0.446 232 L N 2.707 123.926 121.223 -0.006 0.000 2.333 232 L HA 0.668 5.016 4.340 0.014 0.000 0.269 232 L C -1.071 175.847 176.870 0.080 0.000 1.010 232 L CA -0.933 53.930 54.840 0.038 0.000 0.818 232 L CB 1.414 43.487 42.059 0.023 0.000 1.306 232 L HN 0.693 nan 8.230 nan 0.000 0.430 233 Y N 2.331 122.591 120.300 -0.066 0.000 2.331 233 Y HA 0.719 5.277 4.550 0.013 0.000 0.334 233 Y C -0.697 175.143 175.900 -0.100 0.000 0.960 233 Y CA -0.803 57.167 58.100 -0.216 0.000 1.130 233 Y CB 1.248 39.535 38.460 -0.288 0.000 1.164 233 Y HN 0.635 nan 8.280 nan 0.000 0.458 234 R N 4.785 124.953 120.500 -0.554 0.000 2.533 234 R HA 0.327 4.676 4.340 0.014 0.000 0.288 234 R C -0.621 175.429 176.300 -0.416 0.000 1.039 234 R CA -0.388 55.480 56.100 -0.386 0.000 0.909 234 R CB 0.795 31.014 30.300 -0.136 0.000 1.195 234 R HN 0.799 nan 8.270 nan 0.000 0.438 235 N N 3.011 121.486 118.700 -0.375 0.000 2.721 235 N HA -0.207 4.542 4.740 0.014 0.000 0.249 235 N C 0.489 175.782 175.510 -0.363 0.000 1.072 235 N CA 2.131 55.045 53.050 -0.227 0.000 0.710 235 N CB -0.977 37.497 38.487 -0.021 0.000 0.993 235 N HN 1.173 nan 8.380 nan 0.000 0.547 236 G N -2.889 105.441 108.800 -0.783 0.000 2.176 236 G HA2 -0.310 3.658 3.960 0.014 0.000 0.253 236 G HA3 -0.310 3.658 3.960 0.014 0.000 0.253 236 G C -0.300 174.155 174.900 -0.742 0.000 0.979 236 G CA 0.470 45.163 45.100 -0.679 0.000 0.641 236 G HN 0.513 nan 8.290 nan 0.000 0.530 237 Y N -0.268 119.768 120.300 -0.441 0.000 2.446 237 Y HA 0.725 5.283 4.550 0.014 0.000 0.345 237 Y C 0.414 176.208 175.900 -0.177 0.000 0.984 237 Y CA -1.042 56.980 58.100 -0.130 0.000 1.058 237 Y CB 1.544 39.968 38.460 -0.059 0.000 1.220 237 Y HN 0.232 nan 8.280 nan 0.000 0.455 238 H N 0.130 119.352 119.070 0.254 0.000 2.472 238 H HA 0.670 5.234 4.556 0.014 0.000 0.338 238 H C -0.047 175.332 175.328 0.086 0.000 1.133 238 H CA -0.721 55.405 56.048 0.130 0.000 1.216 238 H CB 1.695 31.465 29.762 0.013 0.000 1.497 238 H HN 0.854 nan 8.280 nan 0.000 0.500 239 G N 1.393 110.280 108.800 0.144 0.000 2.544 239 G HA2 0.402 4.370 3.960 0.014 0.000 0.313 239 G HA3 0.402 4.370 3.960 0.014 0.000 0.313 239 G C -1.351 173.597 174.900 0.079 0.000 1.316 239 G CA -0.441 44.719 45.100 0.101 0.000 0.944 239 G HN 0.583 nan 8.290 nan 0.000 0.489 240 D N 1.226 121.687 120.400 0.102 0.000 2.757 240 D HA 0.666 5.314 4.640 0.014 0.000 0.249 240 D C -0.282 176.087 176.300 0.114 0.000 1.168 240 D CA -0.338 53.734 54.000 0.120 0.000 0.870 240 D CB 1.713 42.639 40.800 0.211 0.000 1.411 240 D HN 0.577 nan 8.370 nan 0.000 0.525 241 L N 1.020 122.301 121.223 0.097 0.000 2.671 241 L HA 0.793 5.142 4.340 0.014 0.000 0.259 241 L C -1.841 175.046 176.870 0.029 0.000 1.021 241 L CA -1.059 53.820 54.840 0.065 0.000 0.871 241 L CB 2.082 44.192 42.059 0.085 0.000 1.472 241 L HN 0.431 nan 8.230 nan 0.000 0.410 242 N N -1.310 117.369 118.700 -0.034 0.000 2.710 242 N HA 0.652 5.400 4.740 0.014 0.000 0.257 242 N C -1.951 173.425 175.510 -0.223 0.000 1.327 242 N CA -0.745 52.245 53.050 -0.100 0.000 0.861 242 N CB 2.242 40.662 38.487 -0.113 0.000 1.532 242 N HN 0.876 nan 8.380 nan 0.000 0.499 243 E N -0.537 119.402 120.200 -0.436 0.000 2.383 243 E HA 0.482 4.841 4.350 0.014 0.000 0.275 243 E C -1.248 174.555 176.600 -1.328 0.000 0.918 243 E CA -0.965 54.929 56.400 -0.844 0.000 0.764 243 E CB 2.296 31.692 29.700 -0.507 0.000 1.252 243 E HN 0.597 nan 8.360 nan 0.000 0.449 244 T N 1.821 115.389 114.554 -1.643 0.000 2.829 244 T HA 0.539 4.897 4.350 0.014 0.000 0.282 244 T C -0.915 173.199 174.700 -0.976 0.000 0.990 244 T CA -0.367 61.054 62.100 -1.132 0.000 1.028 244 T CB 0.196 68.516 68.868 -0.915 0.000 0.951 244 T HN 0.164 nan 8.240 nan 0.000 0.460 245 F N 1.363 121.157 119.950 -0.260 0.000 2.556 245 F HA 0.692 5.228 4.527 0.015 0.000 0.327 245 F C -0.370 175.362 175.800 -0.113 0.000 1.059 245 F CA -1.601 56.280 58.000 -0.199 0.000 0.953 245 F CB 0.991 39.937 39.000 -0.091 0.000 1.227 245 F HN 0.375 nan 8.300 nan 0.000 0.478 246 F N 0.743 120.849 119.950 0.260 0.000 2.422 246 F HA 0.570 5.104 4.527 0.012 0.000 0.333 246 F C -0.052 175.818 175.800 0.117 0.000 1.095 246 F CA -1.538 56.549 58.000 0.145 0.000 1.038 246 F CB 1.217 40.303 39.000 0.143 0.000 1.156 246 F HN -0.052 nan 8.300 nan 0.000 0.483 247 V N 3.347 123.424 119.914 0.271 0.000 2.294 247 V HA 0.606 4.735 4.120 0.014 0.000 0.272 247 V C 0.585 176.746 176.094 0.113 0.000 1.027 247 V CA -0.048 62.340 62.300 0.147 0.000 0.823 247 V CB 0.185 32.064 31.823 0.093 0.000 1.030 247 V HN 1.106 nan 8.190 nan 0.000 0.457 248 G N 5.226 114.090 108.800 0.107 0.000 2.552 248 G HA2 -0.178 3.790 3.960 0.014 0.000 0.265 248 G HA3 -0.178 3.790 3.960 0.014 0.000 0.265 248 G C -0.232 174.702 174.900 0.058 0.000 1.234 248 G CA -0.389 44.752 45.100 0.069 0.000 0.944 248 G HN 0.596 nan 8.290 nan 0.000 0.568 249 E N 0.506 120.714 120.200 0.014 0.000 2.313 249 E HA 0.482 4.840 4.350 0.014 0.000 0.276 249 E C 0.783 177.342 176.600 -0.069 0.000 1.031 249 E CA 0.156 56.536 56.400 -0.034 0.000 0.857 249 E CB 1.503 31.188 29.700 -0.025 0.000 1.040 249 E HN 1.350 nan 8.360 nan 0.000 0.408 250 V N -0.992 118.820 119.914 -0.170 0.000 3.046 250 V HA 0.491 4.620 4.120 0.014 0.000 0.316 250 V C -0.195 175.801 176.094 -0.163 0.000 1.104 250 V CA -1.288 60.906 62.300 -0.177 0.000 1.006 250 V CB 1.777 33.421 31.823 -0.298 0.000 1.058 250 V HN 0.590 nan 8.190 nan 0.000 0.440 251 D N 0.331 120.671 120.400 -0.100 0.000 2.371 251 D HA 0.167 4.815 4.640 0.014 0.000 0.242 251 D C 0.576 176.835 176.300 -0.068 0.000 1.218 251 D CA -0.207 53.755 54.000 -0.064 0.000 0.945 251 D CB 0.393 41.179 40.800 -0.024 0.000 1.137 251 D HN 0.527 nan 8.370 nan 0.000 0.464 252 D N 0.814 121.197 120.400 -0.030 0.000 2.149 252 D HA -0.124 4.524 4.640 0.014 0.000 0.198 252 D C 2.149 178.470 176.300 0.034 0.000 0.990 252 D CA 1.631 55.629 54.000 -0.003 0.000 0.839 252 D CB -0.575 40.234 40.800 0.016 0.000 0.948 252 D HN 0.703 nan 8.370 nan 0.000 0.460 253 G N 0.971 109.798 108.800 0.045 0.000 2.418 253 G HA2 -0.191 3.777 3.960 0.014 0.000 0.217 253 G HA3 -0.191 3.777 3.960 0.014 0.000 0.217 253 G C 1.754 176.705 174.900 0.084 0.000 1.158 253 G CA 1.235 46.392 45.100 0.096 0.000 0.771 253 G HN 0.398 nan 8.290 nan 0.000 0.545 254 A N 0.764 123.599 122.820 0.024 0.000 1.898 254 A HA 0.028 4.357 4.320 0.014 0.000 0.216 254 A C 2.447 180.071 177.584 0.067 0.000 1.181 254 A CA 1.564 53.614 52.037 0.021 0.000 0.620 254 A CB -0.361 18.628 19.000 -0.019 0.000 0.819 254 A HN 0.358 nan 8.150 nan 0.000 0.442 255 R N -0.432 120.059 120.500 -0.015 0.000 2.073 255 R HA -0.134 4.215 4.340 0.014 0.000 0.234 255 R C 2.387 178.799 176.300 0.186 0.000 1.134 255 R CA 1.689 57.835 56.100 0.078 0.000 0.952 255 R CB -0.299 29.993 30.300 -0.014 0.000 0.850 255 R HN 0.589 nan 8.270 nan 0.000 0.433 256 K N 0.818 121.316 120.400 0.163 0.000 2.057 256 K HA -0.158 4.170 4.320 0.014 0.000 0.207 256 K C 2.090 178.825 176.600 0.225 0.000 1.049 256 K CA 1.055 57.484 56.287 0.237 0.000 0.931 256 K CB -0.085 32.589 32.500 0.289 0.000 0.714 256 K HN 0.023 nan 8.250 nan 0.000 0.440 257 L N 0.924 122.171 121.223 0.040 0.000 2.017 257 L HA -0.142 4.206 4.340 0.014 0.000 0.208 257 L C 2.011 178.759 176.870 -0.203 0.000 1.073 257 L CA 1.472 56.063 54.840 -0.416 0.000 0.745 257 L CB -0.456 41.325 42.059 -0.462 0.000 0.894 257 L HN -0.017 nan 8.230 nan 0.000 0.432 258 V N -0.350 119.515 119.914 -0.081 0.000 2.343 258 V HA -0.305 3.823 4.120 0.014 0.000 0.247 258 V C 2.612 178.572 176.094 -0.224 0.000 1.051 258 V CA 1.867 64.066 62.300 -0.167 0.000 1.036 258 V CB -0.735 30.916 31.823 -0.287 0.000 0.654 258 V HN 0.607 nan 8.190 nan 0.000 0.451 259 Q N 0.431 120.202 119.800 -0.047 0.000 2.050 259 Q HA -0.188 4.161 4.340 0.014 0.000 0.202 259 Q C 2.170 178.297 176.000 0.212 0.000 0.980 259 Q CA 2.682 58.590 55.803 0.175 0.000 0.840 259 Q CB -0.740 28.186 28.738 0.313 0.000 0.898 259 Q HN 0.616 nan 8.270 nan 0.000 0.424 260 T N -0.213 114.460 114.554 0.199 0.000 2.746 260 T HA -0.123 4.236 4.350 0.014 0.000 0.267 260 T C 1.713 176.539 174.700 0.211 0.000 1.039 260 T CA 1.698 63.949 62.100 0.251 0.000 1.142 260 T CB -0.585 68.471 68.868 0.312 0.000 0.866 260 T HN 0.417 nan 8.240 nan 0.000 0.444 261 T N 0.973 115.597 114.554 0.116 0.000 2.746 261 T HA -0.118 4.240 4.350 0.014 0.000 0.267 261 T C 1.628 176.409 174.700 0.135 0.000 1.039 261 T CA 1.191 63.374 62.100 0.139 0.000 1.142 261 T CB -0.498 68.468 68.868 0.164 0.000 0.866 261 T HN 0.437 nan 8.240 nan 0.000 0.444 262 Y N 2.029 122.220 120.300 -0.181 0.000 2.224 262 Y HA -0.106 4.451 4.550 0.013 0.000 0.289 262 Y C 2.247 178.057 175.900 -0.150 0.000 1.146 262 Y CA 1.234 59.039 58.100 -0.491 0.000 1.182 262 Y CB -0.285 37.755 38.460 -0.700 0.000 0.983 262 Y HN 0.320 nan 8.280 nan 0.000 0.524 263 E N -1.261 118.928 120.200 -0.019 0.000 2.110 263 E HA -0.226 4.133 4.350 0.014 0.000 0.193 263 E C 2.337 178.862 176.600 -0.125 0.000 0.988 263 E CA 1.306 57.658 56.400 -0.081 0.000 0.804 263 E CB -0.418 29.351 29.700 0.114 0.000 0.745 263 E HN 0.448 nan 8.360 nan 0.000 0.458 264 C N 0.639 119.969 119.300 0.050 0.000 2.429 264 C HA -0.116 4.352 4.460 0.014 0.000 0.277 264 C C 2.618 177.588 174.990 -0.034 0.000 1.262 264 C CA 0.331 59.387 59.018 0.063 0.000 1.733 264 C CB -0.796 27.028 27.740 0.139 0.000 2.010 264 C HN 0.431 nan 8.230 nan 0.000 0.483 265 L N 0.531 121.700 121.223 -0.089 0.000 1.994 265 L HA -0.101 4.247 4.340 0.014 0.000 0.208 265 L C 2.342 179.117 176.870 -0.158 0.000 1.071 265 L CA 2.176 56.958 54.840 -0.098 0.000 0.745 265 L CB -0.716 41.282 42.059 -0.102 0.000 0.892 265 L HN 0.165 nan 8.230 nan 0.000 0.431 266 M N -0.896 118.506 119.600 -0.330 0.000 2.213 266 M HA -0.180 4.308 4.480 0.014 0.000 0.263 266 M C 2.258 178.456 176.300 -0.170 0.000 1.062 266 M CA 1.473 56.598 55.300 -0.290 0.000 1.105 266 M CB -1.244 31.095 32.600 -0.435 0.000 1.385 266 M HN 0.461 nan 8.290 nan 0.000 0.417 267 Q N -0.442 119.262 119.800 -0.160 0.000 2.119 267 Q HA -0.039 4.310 4.340 0.014 0.000 0.201 267 Q C 2.238 178.204 176.000 -0.057 0.000 0.972 267 Q CA 1.514 57.247 55.803 -0.118 0.000 0.847 267 Q CB -0.155 28.493 28.738 -0.150 0.000 0.903 267 Q HN 0.566 nan 8.270 nan 0.000 0.433 268 A N 0.996 123.800 122.820 -0.027 0.000 1.873 268 A HA -0.154 4.174 4.320 0.014 0.000 0.215 268 A C 2.010 179.613 177.584 0.032 0.000 1.186 268 A CA 1.001 53.055 52.037 0.028 0.000 0.616 268 A CB -0.600 18.447 19.000 0.079 0.000 0.823 268 A HN 0.288 nan 8.150 nan 0.000 0.442 269 I N -0.334 120.238 120.570 0.003 0.000 2.264 269 I HA -0.274 3.905 4.170 0.014 0.000 0.248 269 I C 1.967 178.073 176.117 -0.019 0.000 1.111 269 I CA 1.856 63.152 61.300 -0.007 0.000 1.382 269 I CB -0.483 37.490 38.000 -0.044 0.000 1.060 269 I HN 0.321 nan 8.210 nan 0.000 0.418 270 D N 0.629 121.007 120.400 -0.038 0.000 2.218 270 D HA -0.121 4.527 4.640 0.014 0.000 0.204 270 D C 2.005 178.291 176.300 -0.024 0.000 0.976 270 D CA 1.124 55.100 54.000 -0.039 0.000 0.853 270 D CB 0.102 40.870 40.800 -0.053 0.000 0.939 270 D HN 0.352 nan 8.370 nan 0.000 0.481 271 A N -0.276 122.538 122.820 -0.011 0.000 2.218 271 A HA 0.141 4.469 4.320 0.014 0.000 0.209 271 A C 0.723 178.307 177.584 -0.000 0.000 1.168 271 A CA -0.078 51.954 52.037 -0.009 0.000 0.804 271 A CB 0.294 19.290 19.000 -0.007 0.000 0.834 271 A HN 0.029 nan 8.150 nan 0.000 0.482 272 V N 2.201 122.131 119.914 0.026 0.000 2.479 272 V HA 0.342 4.471 4.120 0.014 0.000 0.281 272 V C 0.160 176.267 176.094 0.023 0.000 1.031 272 V CA 0.454 62.788 62.300 0.056 0.000 1.038 272 V CB -0.206 31.699 31.823 0.137 0.000 0.981 272 V HN 0.714 nan 8.190 nan 0.000 0.478 273 K N 4.248 124.647 120.400 -0.001 0.000 2.660 273 K HA 0.467 4.796 4.320 0.014 0.000 0.285 273 K C -3.426 173.145 176.600 -0.049 0.000 0.997 273 K CA -1.926 54.351 56.287 -0.017 0.000 0.861 273 K CB 1.294 33.779 32.500 -0.025 0.000 1.469 273 K HN 0.193 nan 8.250 nan 0.000 0.395 274 P HA 0.008 nan 4.420 nan 0.000 0.264 274 P C 0.631 177.883 177.300 -0.080 0.000 1.183 274 P CA 1.977 65.030 63.100 -0.078 0.000 0.763 274 P CB 0.507 32.167 31.700 -0.066 0.000 0.807 275 G N 0.922 109.664 108.800 -0.097 0.000 2.234 275 G HA2 -0.213 3.756 3.960 0.014 0.000 0.235 275 G HA3 -0.213 3.756 3.960 0.014 0.000 0.235 275 G C 0.088 174.929 174.900 -0.099 0.000 0.997 275 G CA -0.140 44.910 45.100 -0.082 0.000 0.623 275 G HN 0.538 nan 8.290 nan 0.000 0.514 276 V N 2.559 122.392 119.914 -0.135 0.000 2.583 276 V HA 0.421 4.549 4.120 0.014 0.000 0.287 276 V C 1.180 177.132 176.094 -0.236 0.000 1.051 276 V CA -0.482 61.726 62.300 -0.153 0.000 1.010 276 V CB 1.281 33.020 31.823 -0.140 0.000 0.988 276 V HN 0.382 nan 8.190 nan 0.000 0.478 277 R N 2.860 123.259 120.500 -0.168 0.000 2.490 277 R HA 0.182 4.531 4.340 0.014 0.000 0.280 277 R C 0.373 176.551 176.300 -0.204 0.000 1.077 277 R CA -0.235 55.771 56.100 -0.156 0.000 1.065 277 R CB 0.528 30.788 30.300 -0.065 0.000 1.003 277 R HN 0.675 nan 8.270 nan 0.000 0.470 278 Y N 2.064 122.295 120.300 -0.114 0.000 2.274 278 Y HA -0.219 4.340 4.550 0.014 0.000 0.290 278 Y C 2.423 178.242 175.900 -0.135 0.000 1.145 278 Y CA 1.590 59.590 58.100 -0.167 0.000 1.203 278 Y CB -0.213 38.105 38.460 -0.235 0.000 0.984 278 Y HN 0.561 nan 8.280 nan 0.000 0.533 279 R N 0.240 120.749 120.500 0.014 0.000 2.285 279 R HA -0.148 4.200 4.340 0.014 0.000 0.213 279 R C 1.627 177.894 176.300 -0.055 0.000 1.068 279 R CA 1.469 57.541 56.100 -0.047 0.000 1.004 279 R CB -0.285 29.987 30.300 -0.047 0.000 0.873 279 R HN 0.197 nan 8.270 nan 0.000 0.467 280 E N 1.812 121.985 120.200 -0.045 0.000 2.152 280 E HA -0.062 4.296 4.350 0.014 0.000 0.192 280 E C 1.932 178.522 176.600 -0.017 0.000 0.983 280 E CA 0.995 57.374 56.400 -0.036 0.000 0.818 280 E CB -0.195 29.478 29.700 -0.045 0.000 0.758 280 E HN 0.455 nan 8.360 nan 0.000 0.467 281 L N -0.397 120.825 121.223 -0.002 0.000 2.043 281 L HA -0.137 4.211 4.340 0.014 0.000 0.212 281 L C 2.470 179.365 176.870 0.040 0.000 1.075 281 L CA 1.399 56.264 54.840 0.043 0.000 0.752 281 L CB -0.933 41.188 42.059 0.104 0.000 0.891 281 L HN 0.311 nan 8.230 nan 0.000 0.432 282 G N -0.099 108.692 108.800 -0.015 0.000 2.432 282 G HA2 -0.250 3.719 3.960 0.014 0.000 0.219 282 G HA3 -0.250 3.719 3.960 0.014 0.000 0.219 282 G C 1.409 176.314 174.900 0.009 0.000 1.135 282 G CA 0.680 45.758 45.100 -0.037 0.000 0.767 282 G HN 0.349 nan 8.290 nan 0.000 0.550 283 N N 0.746 119.446 118.700 -0.000 0.000 2.142 283 N HA -0.049 4.699 4.740 0.014 0.000 0.186 283 N C 2.245 177.780 175.510 0.042 0.000 1.023 283 N CA 0.883 53.945 53.050 0.020 0.000 0.852 283 N CB -0.217 38.275 38.487 0.007 0.000 0.998 283 N HN 0.352 nan 8.380 nan 0.000 0.424 284 I N 1.139 121.733 120.570 0.040 0.000 2.179 284 I HA -0.211 3.967 4.170 0.014 0.000 0.242 284 I C 2.129 178.295 176.117 0.082 0.000 1.088 284 I CA 0.914 62.243 61.300 0.048 0.000 1.357 284 I CB -0.225 37.793 38.000 0.030 0.000 1.051 284 I HN 0.012 nan 8.210 nan 0.000 0.409 285 I N 0.259 120.886 120.570 0.095 0.000 2.142 285 I HA -0.340 3.838 4.170 0.014 0.000 0.240 285 I C 2.735 178.942 176.117 0.151 0.000 1.078 285 I CA 1.564 62.942 61.300 0.130 0.000 1.343 285 I CB -0.440 37.647 38.000 0.144 0.000 1.046 285 I HN 0.322 nan 8.210 nan 0.000 0.405 286 Q N 1.269 121.148 119.800 0.131 0.000 2.124 286 Q HA -0.278 4.071 4.340 0.014 0.000 0.202 286 Q C 2.246 178.314 176.000 0.113 0.000 0.977 286 Q CA 1.713 57.592 55.803 0.126 0.000 0.850 286 Q CB -0.005 28.800 28.738 0.112 0.000 0.901 286 Q HN 0.330 nan 8.270 nan 0.000 0.429 287 K N -0.755 119.709 120.400 0.107 0.000 2.032 287 K HA -0.278 4.050 4.320 0.014 0.000 0.209 287 K C 2.024 178.704 176.600 0.134 0.000 1.048 287 K CA 1.910 58.257 56.287 0.099 0.000 0.927 287 K CB -0.232 32.319 32.500 0.087 0.000 0.712 287 K HN 0.307 nan 8.250 nan 0.000 0.441 288 H N -0.352 118.753 119.070 0.058 0.000 2.395 288 H HA 0.103 4.662 4.556 0.006 0.000 0.299 288 H C 1.601 176.987 175.328 0.097 0.000 1.070 288 H CA 1.595 57.682 56.048 0.065 0.000 1.356 288 H CB -0.090 29.709 29.762 0.061 0.000 1.401 288 H HN 0.331 nan 8.280 nan 0.000 0.524 289 A N 0.208 123.093 122.820 0.108 0.000 1.873 289 A HA -0.207 4.122 4.320 0.014 0.000 0.215 289 A C 2.323 179.946 177.584 0.065 0.000 1.186 289 A CA 1.726 53.838 52.037 0.125 0.000 0.616 289 A CB -0.733 18.382 19.000 0.192 0.000 0.823 289 A HN 0.585 nan 8.150 nan 0.000 0.442 290 Q N -0.800 119.033 119.800 0.056 0.000 2.124 290 Q HA -0.115 4.234 4.340 0.014 0.000 0.202 290 Q C 2.143 178.116 176.000 -0.045 0.000 0.977 290 Q CA 1.454 57.270 55.803 0.022 0.000 0.850 290 Q CB -0.340 28.423 28.738 0.041 0.000 0.901 290 Q HN 0.661 nan 8.270 nan 0.000 0.429 291 A N 0.442 123.230 122.820 -0.054 0.000 2.070 291 A HA -0.118 4.210 4.320 0.014 0.000 0.220 291 A C 1.366 178.854 177.584 -0.159 0.000 1.159 291 A CA 1.181 53.171 52.037 -0.079 0.000 0.656 291 A CB -0.125 18.851 19.000 -0.040 0.000 0.800 291 A HN 0.361 nan 8.150 nan 0.000 0.453 292 N N -1.061 117.492 118.700 -0.246 0.000 2.214 292 N HA 0.196 4.944 4.740 0.014 0.000 0.214 292 N C 0.878 175.957 175.510 -0.718 0.000 1.132 292 N CA 0.774 53.590 53.050 -0.391 0.000 0.856 292 N CB 0.724 39.014 38.487 -0.328 0.000 1.020 292 N HN 0.554 nan 8.380 nan 0.000 0.509 293 G N 0.760 109.284 108.800 -0.460 0.000 2.143 293 G HA2 -0.262 3.706 3.960 0.014 0.000 0.248 293 G HA3 -0.262 3.706 3.960 0.014 0.000 0.248 293 G C -0.243 174.424 174.900 -0.388 0.000 0.991 293 G CA 0.052 44.895 45.100 -0.427 0.000 0.689 293 G HN 0.217 nan 8.290 nan 0.000 0.522 294 F N 1.020 120.980 119.950 0.017 0.000 2.541 294 F HA 0.806 5.343 4.527 0.017 0.000 0.331 294 F C 0.836 176.677 175.800 0.068 0.000 1.057 294 F CA -1.030 56.994 58.000 0.040 0.000 0.975 294 F CB 1.786 40.804 39.000 0.031 0.000 1.246 294 F HN 0.292 nan 8.300 nan 0.000 0.484 295 S N -0.196 115.698 115.700 0.324 0.000 2.664 295 S HA 0.871 5.349 4.470 0.014 0.000 0.304 295 S C -1.188 173.554 174.600 0.237 0.000 1.099 295 S CA -0.775 57.583 58.200 0.264 0.000 1.003 295 S CB 1.715 65.108 63.200 0.321 0.000 1.092 295 S HN 0.349 nan 8.310 nan 0.000 0.525 296 V N 1.935 121.975 119.914 0.210 0.000 2.417 296 V HA 0.371 4.499 4.120 0.014 0.000 0.291 296 V C -0.014 176.212 176.094 0.220 0.000 1.024 296 V CA -0.892 61.526 62.300 0.196 0.000 0.861 296 V CB 1.461 33.401 31.823 0.194 0.000 0.985 296 V HN 0.832 nan 8.190 nan 0.000 0.436 297 V N 6.380 126.446 119.914 0.254 0.000 2.673 297 V HA 0.124 4.252 4.120 0.014 0.000 0.303 297 V C 1.305 177.559 176.094 0.266 0.000 1.046 297 V CA 0.423 62.906 62.300 0.305 0.000 1.126 297 V CB 0.692 32.682 31.823 0.278 0.000 0.934 297 V HN 0.888 nan 8.190 nan 0.000 0.487 298 R N 1.838 122.438 120.500 0.166 0.000 2.279 298 R HA 0.093 4.441 4.340 0.014 0.000 0.195 298 R C 1.922 178.262 176.300 0.065 0.000 0.905 298 R CA 0.384 56.450 56.100 -0.057 0.000 1.044 298 R CB 0.081 29.939 30.300 -0.736 0.000 1.056 298 R HN 0.657 nan 8.270 nan 0.000 0.535 299 S N 0.038 115.784 115.700 0.076 0.000 2.489 299 S HA 0.048 4.527 4.470 0.014 0.000 0.228 299 S C -0.337 173.999 174.600 -0.440 0.000 0.995 299 S CA 0.803 58.893 58.200 -0.183 0.000 0.934 299 S CB 0.039 63.068 63.200 -0.284 0.000 0.771 299 S HN 0.175 nan 8.310 nan 0.000 0.522 300 Y N -0.408 119.957 120.300 0.108 0.000 2.425 300 Y HA 0.521 5.079 4.550 0.013 0.000 0.344 300 Y C 0.086 176.075 175.900 0.147 0.000 0.969 300 Y CA -1.232 56.922 58.100 0.090 0.000 1.052 300 Y CB 1.131 39.616 38.460 0.041 0.000 1.215 300 Y HN -0.024 nan 8.280 nan 0.000 0.451 301 C N 0.545 119.980 119.300 0.225 0.000 3.108 301 C HA 0.846 5.314 4.460 0.014 0.000 0.321 301 C C 0.931 176.037 174.990 0.193 0.000 1.357 301 C CA -1.073 57.978 59.018 0.056 0.000 1.562 301 C CB 1.534 29.228 27.740 -0.077 0.000 2.003 301 C HN 1.079 nan 8.230 nan 0.000 0.460 302 G N -0.379 108.438 108.800 0.028 0.000 2.651 302 G HA2 0.539 4.507 3.960 0.014 0.000 0.260 302 G HA3 0.539 4.507 3.960 0.014 0.000 0.260 302 G C -0.835 174.177 174.900 0.188 0.000 1.216 302 G CA 0.171 45.393 45.100 0.204 0.000 0.913 302 G HN 1.093 nan 8.290 nan 0.000 0.535 303 H N -3.278 115.900 119.070 0.180 0.000 3.042 303 H HA 0.597 5.161 4.556 0.014 0.000 0.346 303 H C 0.144 175.556 175.328 0.141 0.000 1.294 303 H CA -0.648 55.471 56.048 0.119 0.000 1.141 303 H CB 0.619 30.476 29.762 0.158 0.000 1.872 303 H HN 0.794 nan 8.280 nan 0.000 0.541 304 G N 0.530 109.413 108.800 0.139 0.000 2.594 304 G HA2 0.443 4.411 3.960 0.014 0.000 0.243 304 G HA3 0.443 4.411 3.960 0.014 0.000 0.243 304 G C -0.692 174.295 174.900 0.145 0.000 1.229 304 G CA -0.300 44.876 45.100 0.126 0.000 0.843 304 G HN 0.893 nan 8.290 nan 0.000 0.578 305 I N 0.848 121.464 120.570 0.077 0.000 2.753 305 I HA 0.521 4.699 4.170 0.014 0.000 0.291 305 I C -0.172 175.990 176.117 0.075 0.000 1.425 305 I CA -0.733 60.581 61.300 0.024 0.000 1.039 305 I CB 1.652 39.762 38.000 0.184 0.000 1.349 305 I HN 1.006 nan 8.210 nan 0.000 0.430 306 H N 4.531 123.773 119.070 0.287 0.000 5.332 306 H HA 0.241 4.805 4.556 0.014 0.000 0.085 306 H C -0.151 175.411 175.328 0.390 0.000 1.317 306 H CA -0.285 55.969 56.048 0.345 0.000 0.457 306 H CB -0.287 29.652 29.762 0.296 0.000 1.624 306 H HN 0.238 nan 8.280 nan 0.000 0.085 307 K N 0.985 121.751 120.400 0.610 0.000 2.366 307 K HA 0.259 4.587 4.320 0.014 0.000 0.198 307 K C -0.082 176.744 176.600 0.377 0.000 1.044 307 K CA 0.539 57.028 56.287 0.336 0.000 0.973 307 K CB 0.269 32.913 32.500 0.240 0.000 0.767 307 K HN 0.138 nan 8.250 nan 0.000 0.475 308 L N -0.201 121.153 121.223 0.220 0.000 2.333 308 L HA 0.212 4.561 4.340 0.014 0.000 0.269 308 L C 0.693 177.545 176.870 -0.030 0.000 1.010 308 L CA -0.730 54.187 54.840 0.129 0.000 0.818 308 L CB 0.832 42.917 42.059 0.042 0.000 1.306 308 L HN -0.122 nan 8.230 nan 0.000 0.430 309 F N 1.060 120.722 119.950 -0.480 0.000 2.098 309 F HA 0.029 4.564 4.527 0.013 0.000 0.294 309 F C 0.715 176.051 175.800 -0.772 0.000 1.107 309 F CA 0.829 58.303 58.000 -0.877 0.000 1.234 309 F CB -0.068 38.273 39.000 -1.098 0.000 1.002 309 F HN 0.416 nan 8.300 nan 0.000 0.472 310 H N -1.099 117.895 119.070 -0.125 0.000 2.658 310 H HA 0.530 5.094 4.556 0.013 0.000 0.337 310 H C -0.302 174.996 175.328 -0.049 0.000 1.009 310 H CA -0.292 55.636 56.048 -0.201 0.000 1.231 310 H CB 1.794 31.294 29.762 -0.437 0.000 1.508 310 H HN -0.039 nan 8.280 nan 0.000 0.517 311 T N 0.868 115.482 114.554 0.100 0.000 2.665 311 T HA 0.670 5.028 4.350 0.014 0.000 0.303 311 T C -0.879 173.844 174.700 0.039 0.000 1.334 311 T CA -0.263 61.866 62.100 0.048 0.000 1.011 311 T CB 0.560 69.429 68.868 0.002 0.000 1.573 311 T HN 0.718 nan 8.240 nan 0.000 0.492 312 A N 2.859 125.683 122.820 0.006 0.000 2.531 312 A HA 0.552 4.880 4.320 0.014 0.000 0.236 312 A C -2.268 175.246 177.584 -0.116 0.000 1.062 312 A CA -0.572 51.426 52.037 -0.065 0.000 0.760 312 A CB -0.443 18.517 19.000 -0.066 0.000 0.995 312 A HN 0.607 nan 8.150 nan 0.000 0.501 313 P HA 0.217 nan 4.420 nan 0.000 0.282 313 P C -0.925 176.216 177.300 -0.266 0.000 1.259 313 P CA -0.745 62.116 63.100 -0.399 0.000 0.826 313 P CB 0.955 32.107 31.700 -0.913 0.000 1.064 314 N N 0.642 119.216 118.700 -0.209 0.000 2.472 314 N HA 0.282 5.030 4.740 0.014 0.000 0.277 314 N C -1.097 174.303 175.510 -0.183 0.000 1.081 314 N CA -0.364 52.611 53.050 -0.125 0.000 0.973 314 N CB 0.354 38.784 38.487 -0.096 0.000 1.105 314 N HN 0.025 nan 8.380 nan 0.000 0.470 315 V N 5.339 125.164 119.914 -0.149 0.000 2.289 315 V HA 0.392 4.520 4.120 0.014 0.000 0.272 315 V C -2.212 173.666 176.094 -0.360 0.000 1.026 315 V CA -1.608 60.582 62.300 -0.183 0.000 0.807 315 V CB 0.885 32.680 31.823 -0.047 0.000 1.044 315 V HN 0.733 nan 8.190 nan 0.000 0.443 316 P HA 0.198 nan 4.420 nan 0.000 0.272 316 P C 0.284 177.238 177.300 -0.577 0.000 1.223 316 P CA 0.014 62.779 63.100 -0.559 0.000 0.784 316 P CB 0.508 31.738 31.700 -0.783 0.000 0.923 317 H N 0.213 119.199 119.070 -0.141 0.000 2.586 317 H HA 0.118 4.682 4.556 0.013 0.000 0.273 317 H C 0.324 175.650 175.328 -0.003 0.000 0.997 317 H CA 0.219 56.254 56.048 -0.022 0.000 1.177 317 H CB -0.261 29.555 29.762 0.090 0.000 1.471 317 H HN 0.491 nan 8.280 nan 0.000 0.538 318 Y N -0.249 120.083 120.300 0.054 0.000 2.534 318 Y HA 0.714 5.272 4.550 0.013 0.000 0.329 318 Y C 0.303 176.191 175.900 -0.021 0.000 1.154 318 Y CA -1.860 56.237 58.100 -0.005 0.000 1.192 318 Y CB 0.588 38.987 38.460 -0.101 0.000 1.275 318 Y HN -0.056 nan 8.280 nan 0.000 0.491 319 A N 1.543 124.457 122.820 0.157 0.000 2.425 319 A HA 0.301 4.629 4.320 0.014 0.000 0.242 319 A C 0.190 177.829 177.584 0.092 0.000 1.077 319 A CA -0.504 51.579 52.037 0.076 0.000 0.781 319 A CB -0.372 18.668 19.000 0.067 0.000 1.020 319 A HN 0.916 nan 8.150 nan 0.000 0.494 320 K N -0.038 120.378 120.400 0.026 0.000 3.689 320 K HA -0.238 4.090 4.320 0.014 0.000 0.276 320 K C -0.330 176.294 176.600 0.040 0.000 0.932 320 K CA 1.052 57.354 56.287 0.025 0.000 0.758 320 K CB -1.550 30.972 32.500 0.037 0.000 1.500 320 K HN 1.003 nan 8.250 nan 0.000 0.448 321 N N -0.527 118.142 118.700 -0.052 0.000 2.483 321 N HA 0.292 5.040 4.740 0.014 0.000 0.285 321 N C -0.295 175.182 175.510 -0.056 0.000 1.210 321 N CA -1.132 51.871 53.050 -0.078 0.000 0.931 321 N CB 0.892 39.117 38.487 -0.438 0.000 1.220 321 N HN 0.092 nan 8.380 nan 0.000 0.542 322 K N -0.138 120.241 120.400 -0.035 0.000 2.577 322 K HA 0.337 4.666 4.320 0.014 0.000 0.210 322 K C -0.203 176.370 176.600 -0.044 0.000 1.048 322 K CA -0.509 55.761 56.287 -0.027 0.000 1.188 322 K CB 0.271 32.766 32.500 -0.008 0.000 0.910 322 K HN 0.606 nan 8.250 nan 0.000 0.483 323 A N 1.167 123.943 122.820 -0.073 0.000 2.567 323 A HA 0.092 4.420 4.320 0.014 0.000 0.240 323 A C 0.243 177.808 177.584 -0.030 0.000 1.053 323 A CA 0.002 51.997 52.037 -0.071 0.000 0.755 323 A CB 0.205 19.156 19.000 -0.081 0.000 0.978 323 A HN 0.123 nan 8.150 nan 0.000 0.507 324 V N 2.670 122.561 119.914 -0.038 0.000 2.394 324 V HA 0.745 4.874 4.120 0.014 0.000 0.282 324 V C 0.709 176.812 176.094 0.014 0.000 1.031 324 V CA 0.878 63.171 62.300 -0.012 0.000 0.881 324 V CB 0.562 32.370 31.823 -0.024 0.000 0.982 324 V HN 1.904 nan 8.190 nan 0.000 0.451 325 G N 3.578 112.429 108.800 0.085 0.000 2.335 325 G HA2 0.239 4.207 3.960 0.014 0.000 0.592 325 G HA3 0.239 4.207 3.960 0.014 0.000 0.592 325 G C -1.721 173.338 174.900 0.265 0.000 1.442 325 G CA -0.587 44.625 45.100 0.186 0.000 0.976 325 G HN 0.683 nan 8.290 nan 0.000 0.652 326 V N 2.127 122.177 119.914 0.226 0.000 2.588 326 V HA 0.597 4.725 4.120 0.014 0.000 0.304 326 V C 0.825 176.940 176.094 0.036 0.000 1.042 326 V CA -0.707 61.612 62.300 0.032 0.000 0.877 326 V CB 1.829 33.657 31.823 0.009 0.000 0.996 326 V HN 0.862 nan 8.190 nan 0.000 0.425 327 M N 4.386 123.797 119.600 -0.315 0.000 2.248 327 M HA 0.269 4.757 4.480 0.014 0.000 0.345 327 M C -0.128 176.060 176.300 -0.187 0.000 1.243 327 M CA 0.949 56.110 55.300 -0.230 0.000 1.090 327 M CB 0.196 32.576 32.600 -0.367 0.000 1.683 327 M HN 0.534 nan 8.290 nan 0.000 0.450 328 K N 1.079 121.222 120.400 -0.428 0.000 2.502 328 K HA 0.303 4.631 4.320 0.014 0.000 0.257 328 K C -0.933 175.453 176.600 -0.357 0.000 0.938 328 K CA -0.761 55.244 56.287 -0.470 0.000 0.819 328 K CB 2.211 34.350 32.500 -0.602 0.000 1.333 328 K HN 0.601 nan 8.250 nan 0.000 0.434 329 S N 0.385 115.983 115.700 -0.169 0.000 2.546 329 S HA 0.255 4.733 4.470 0.014 0.000 0.290 329 S C 1.052 175.621 174.600 -0.051 0.000 1.262 329 S CA 1.736 59.894 58.200 -0.071 0.000 1.083 329 S CB -0.398 62.774 63.200 -0.047 0.000 0.859 329 S HN 0.874 nan 8.310 nan 0.000 0.495 330 G N 3.747 112.565 108.800 0.030 0.000 2.231 330 G HA2 -0.164 3.804 3.960 0.014 0.000 0.206 330 G HA3 -0.164 3.804 3.960 0.014 0.000 0.206 330 G C -0.009 175.022 174.900 0.219 0.000 0.996 330 G CA -0.123 45.028 45.100 0.085 0.000 0.645 330 G HN 0.803 nan 8.290 nan 0.000 0.498 331 H N -0.095 119.068 119.070 0.156 0.000 2.652 331 H HA 0.505 5.069 4.556 0.013 0.000 0.349 331 H C -0.465 175.050 175.328 0.312 0.000 1.099 331 H CA -0.139 56.056 56.048 0.245 0.000 1.417 331 H CB 1.788 31.747 29.762 0.327 0.000 1.457 331 H HN 0.093 nan 8.280 nan 0.000 0.568 332 V N 5.249 125.432 119.914 0.448 0.000 2.577 332 V HA 0.328 4.456 4.120 0.014 0.000 0.303 332 V C -0.707 175.636 176.094 0.415 0.000 1.042 332 V CA -0.631 61.877 62.300 0.347 0.000 0.872 332 V CB 0.902 32.877 31.823 0.254 0.000 0.998 332 V HN 0.680 nan 8.190 nan 0.000 0.423 333 F N 1.431 121.447 119.950 0.110 0.000 2.779 333 F HA 0.886 5.420 4.527 0.012 0.000 0.316 333 F C -0.350 175.441 175.800 -0.015 0.000 1.164 333 F CA -0.753 57.258 58.000 0.018 0.000 0.924 333 F CB 1.761 40.771 39.000 0.018 0.000 1.348 333 F HN 0.467 nan 8.300 nan 0.000 0.467 334 T N -0.402 114.106 114.554 -0.077 0.000 2.940 334 T HA 0.814 5.173 4.350 0.014 0.000 0.288 334 T C -0.939 173.823 174.700 0.104 0.000 1.033 334 T CA -0.677 61.339 62.100 -0.140 0.000 1.033 334 T CB 1.788 70.503 68.868 -0.256 0.000 1.079 334 T HN 0.732 nan 8.240 nan 0.000 0.496 335 I N 2.023 122.661 120.570 0.113 0.000 2.447 335 I HA 0.375 4.553 4.170 0.014 0.000 0.287 335 I C -0.209 176.026 176.117 0.196 0.000 1.023 335 I CA -0.678 60.787 61.300 0.275 0.000 1.083 335 I CB 1.890 40.025 38.000 0.225 0.000 1.245 335 I HN 0.945 nan 8.210 nan 0.000 0.434 336 E N 6.709 127.046 120.200 0.228 0.000 3.832 336 E HA 0.276 4.634 4.350 0.014 0.000 0.250 336 E C -2.872 173.477 176.600 -0.419 0.000 1.215 336 E CA -1.618 54.776 56.400 -0.010 0.000 1.179 336 E CB 0.755 30.528 29.700 0.122 0.000 1.270 336 E HN 0.201 nan 8.360 nan 0.000 0.405 337 P HA -0.022 nan 4.420 nan 0.000 0.264 337 P C -0.497 176.645 177.300 -0.262 0.000 1.193 337 P CA 0.236 62.900 63.100 -0.727 0.000 0.763 337 P CB 0.736 32.237 31.700 -0.331 0.000 0.810 338 M N 4.385 123.894 119.600 -0.151 0.000 2.114 338 M HA 0.382 4.871 4.480 0.014 0.000 0.332 338 M C -0.174 176.130 176.300 0.006 0.000 1.014 338 M CA -0.553 54.712 55.300 -0.057 0.000 0.956 338 M CB 1.273 33.865 32.600 -0.013 0.000 1.551 338 M HN 0.152 nan 8.290 nan 0.000 0.427 339 I N 2.194 122.749 120.570 -0.026 0.000 2.530 339 I HA 0.507 4.685 4.170 0.014 0.000 0.297 339 I C -0.528 175.554 176.117 -0.058 0.000 1.011 339 I CA -0.692 60.603 61.300 -0.008 0.000 1.107 339 I CB 1.663 39.636 38.000 -0.044 0.000 1.285 339 I HN 0.693 nan 8.210 nan 0.000 0.436 340 C N 3.854 123.166 119.300 0.020 0.000 2.561 340 C HA 0.349 4.817 4.460 0.014 0.000 0.319 340 C C 1.790 176.834 174.990 0.090 0.000 1.198 340 C CA -0.611 58.420 59.018 0.020 0.000 1.665 340 C CB 1.844 29.639 27.740 0.092 0.000 2.258 340 C HN 0.847 nan 8.230 nan 0.000 0.493 341 E N 0.835 121.076 120.200 0.069 0.000 2.072 341 E HA -0.030 4.328 4.350 0.014 0.000 0.191 341 E C 1.463 178.210 176.600 0.245 0.000 0.985 341 E CA 1.412 57.957 56.400 0.242 0.000 0.801 341 E CB 0.152 29.938 29.700 0.143 0.000 0.750 341 E HN 0.892 nan 8.360 nan 0.000 0.452 342 G N 0.274 109.160 108.800 0.144 0.000 3.365 342 G HA2 0.395 4.364 3.960 0.014 0.000 0.185 342 G HA3 0.395 4.364 3.960 0.014 0.000 0.185 342 G C 0.279 175.243 174.900 0.107 0.000 1.565 342 G CA 0.010 45.174 45.100 0.106 0.000 0.984 342 G HN 0.278 nan 8.290 nan 0.000 0.604 343 G N -1.066 107.758 108.800 0.041 0.000 2.599 343 G HA2 0.360 4.329 3.960 0.014 0.000 0.264 343 G HA3 0.360 4.329 3.960 0.014 0.000 0.264 343 G C 0.720 175.636 174.900 0.027 0.000 1.200 343 G CA 0.105 45.202 45.100 -0.005 0.000 0.896 343 G HN 0.677 nan 8.290 nan 0.000 0.536 344 W N -0.728 120.594 121.300 0.037 0.000 3.077 344 W HA 0.208 4.876 4.660 0.013 0.000 0.266 344 W C -0.256 176.280 176.519 0.027 0.000 1.300 344 W CA -0.535 56.831 57.345 0.035 0.000 1.586 344 W CB -0.327 29.146 29.460 0.023 0.000 1.103 344 W HN 0.249 nan 8.180 nan 0.000 0.652 345 Q N 3.323 122.685 119.800 -0.730 0.000 2.315 345 Q HA 0.011 4.360 4.340 0.014 0.000 0.289 345 Q C 0.156 176.057 176.000 -0.165 0.000 1.044 345 Q CA 1.161 56.578 55.803 -0.644 0.000 0.920 345 Q CB 0.502 28.849 28.738 -0.652 0.000 1.214 345 Q HN 0.231 nan 8.270 nan 0.000 0.392 346 D N 0.744 121.121 120.400 -0.038 0.000 2.490 346 D HA 0.499 5.147 4.640 0.014 0.000 0.232 346 D C -0.667 175.673 176.300 0.066 0.000 1.053 346 D CA -0.796 53.243 54.000 0.065 0.000 0.914 346 D CB 1.987 42.898 40.800 0.184 0.000 1.431 346 D HN 0.644 nan 8.370 nan 0.000 0.483 347 E N -0.494 119.768 120.200 0.104 0.000 2.413 347 E HA 0.494 4.853 4.350 0.014 0.000 0.277 347 E C -1.385 175.310 176.600 0.159 0.000 0.958 347 E CA -0.886 55.591 56.400 0.129 0.000 0.779 347 E CB 1.708 31.499 29.700 0.152 0.000 1.278 347 E HN 0.292 nan 8.360 nan 0.000 0.456 348 T N 1.275 115.921 114.554 0.154 0.000 2.824 348 T HA 0.265 4.623 4.350 0.014 0.000 0.280 348 T C -0.704 174.086 174.700 0.151 0.000 0.995 348 T CA -0.621 61.560 62.100 0.135 0.000 1.009 348 T CB 0.342 69.265 68.868 0.091 0.000 0.955 348 T HN 0.299 nan 8.240 nan 0.000 0.452 349 W N 2.730 123.969 121.300 -0.102 0.000 2.079 349 W HA 0.261 4.930 4.660 0.014 0.000 0.354 349 W C -1.673 174.640 176.519 -0.345 0.000 1.302 349 W CA -1.787 55.333 57.345 -0.374 0.000 1.281 349 W CB -0.610 28.794 29.460 -0.093 0.000 1.165 349 W HN 0.544 nan 8.180 nan 0.000 0.603 350 P HA -0.178 nan 4.420 nan 0.000 0.223 350 P C 0.851 178.171 177.300 0.033 0.000 1.144 350 P CA 1.836 64.847 63.100 -0.148 0.000 0.783 350 P CB 0.105 31.687 31.700 -0.196 0.000 0.771 351 D N -1.701 118.807 120.400 0.180 0.000 2.378 351 D HA -0.008 4.640 4.640 0.014 0.000 0.222 351 D C 1.524 177.946 176.300 0.203 0.000 0.980 351 D CA 1.000 55.148 54.000 0.246 0.000 0.907 351 D CB -1.146 39.900 40.800 0.409 0.000 0.899 351 D HN 0.196 nan 8.370 nan 0.000 0.527 352 G N -1.171 107.689 108.800 0.100 0.000 2.179 352 G HA2 -0.325 3.643 3.960 0.014 0.000 0.260 352 G HA3 -0.325 3.643 3.960 0.014 0.000 0.260 352 G C 0.598 175.366 174.900 -0.221 0.000 0.977 352 G CA 0.376 45.424 45.100 -0.087 0.000 0.641 352 G HN 0.427 nan 8.290 nan 0.000 0.533 353 W N -0.354 121.044 121.300 0.162 0.000 4.011 353 W HA 0.310 4.978 4.660 0.013 0.000 0.213 353 W C 1.148 177.762 176.519 0.159 0.000 1.060 353 W CA 0.573 58.038 57.345 0.200 0.000 1.775 353 W CB 0.015 29.647 29.460 0.287 0.000 0.793 353 W HN 0.128 nan 8.180 nan 0.000 0.863 354 T N 2.681 117.435 114.554 0.333 0.000 2.765 354 T HA 0.349 4.707 4.350 0.014 0.000 0.284 354 T C 0.074 174.664 174.700 -0.183 0.000 0.946 354 T CA 0.135 62.209 62.100 -0.043 0.000 1.185 354 T CB 0.166 68.778 68.868 -0.425 0.000 0.887 354 T HN 0.099 nan 8.240 nan 0.000 0.532 355 A N 3.991 126.717 122.820 -0.157 0.000 2.274 355 A HA 0.704 5.033 4.320 0.014 0.000 0.309 355 A C 0.260 177.729 177.584 -0.192 0.000 1.226 355 A CA -0.730 51.242 52.037 -0.109 0.000 0.853 355 A CB 0.454 19.384 19.000 -0.117 0.000 1.146 355 A HN 0.872 nan 8.150 nan 0.000 0.518 356 V N 0.200 120.054 119.914 -0.101 0.000 3.040 356 V HA 0.856 4.985 4.120 0.014 0.000 0.312 356 V C 0.170 176.285 176.094 0.035 0.000 1.115 356 V CA -0.339 61.925 62.300 -0.059 0.000 0.998 356 V CB 1.242 33.067 31.823 0.003 0.000 1.042 356 V HN 1.100 nan 8.190 nan 0.000 0.433 357 T N -0.008 114.567 114.554 0.035 0.000 2.901 357 T HA 0.328 4.686 4.350 0.014 0.000 0.301 357 T C 0.942 175.670 174.700 0.046 0.000 1.012 357 T CA -0.208 61.912 62.100 0.034 0.000 1.135 357 T CB 0.653 69.537 68.868 0.027 0.000 0.936 357 T HN 0.791 nan 8.240 nan 0.000 0.539 358 R N 1.469 121.971 120.500 0.003 0.000 2.148 358 R HA -0.050 4.298 4.340 0.014 0.000 0.227 358 R C 1.317 177.616 176.300 -0.003 0.000 1.103 358 R CA 1.446 57.545 56.100 -0.001 0.000 0.983 358 R CB -0.215 30.046 30.300 -0.064 0.000 0.874 358 R HN 0.844 nan 8.270 nan 0.000 0.451 359 D N -1.046 119.347 120.400 -0.011 0.000 2.339 359 D HA 0.049 4.698 4.640 0.014 0.000 0.217 359 D C 1.115 177.432 176.300 0.029 0.000 1.050 359 D CA 0.637 54.636 54.000 -0.002 0.000 0.856 359 D CB 0.188 40.979 40.800 -0.015 0.000 0.922 359 D HN 0.206 nan 8.370 nan 0.000 0.518 360 G N 0.201 109.033 108.800 0.052 0.000 2.168 360 G HA2 -0.349 3.620 3.960 0.014 0.000 0.263 360 G HA3 -0.349 3.620 3.960 0.014 0.000 0.263 360 G C 0.261 175.196 174.900 0.059 0.000 0.977 360 G CA 0.495 45.640 45.100 0.075 0.000 0.659 360 G HN 0.490 nan 8.290 nan 0.000 0.533 361 K N -0.172 120.255 120.400 0.044 0.000 2.102 361 K HA 0.550 4.878 4.320 0.014 0.000 0.244 361 K C 1.019 177.636 176.600 0.028 0.000 1.021 361 K CA -0.749 55.563 56.287 0.041 0.000 0.913 361 K CB 0.731 33.260 32.500 0.048 0.000 1.062 361 K HN 0.236 nan 8.250 nan 0.000 0.485 362 R N 0.287 120.797 120.500 0.016 0.000 2.615 362 R HA 0.186 4.535 4.340 0.014 0.000 0.270 362 R C -0.138 176.133 176.300 -0.047 0.000 1.081 362 R CA -0.123 55.969 56.100 -0.014 0.000 1.154 362 R CB 1.180 31.469 30.300 -0.018 0.000 1.063 362 R HN 0.419 nan 8.270 nan 0.000 0.519 363 S N -0.188 115.469 115.700 -0.072 0.000 2.549 363 S HA 0.753 5.231 4.470 0.014 0.000 0.280 363 S C -1.564 172.952 174.600 -0.140 0.000 1.109 363 S CA -0.540 57.600 58.200 -0.099 0.000 0.905 363 S CB 1.754 64.912 63.200 -0.070 0.000 1.081 363 S HN 0.689 nan 8.310 nan 0.000 0.477 364 A N 2.634 125.352 122.820 -0.169 0.000 2.469 364 A HA 0.889 5.218 4.320 0.014 0.000 0.299 364 A C -0.978 176.482 177.584 -0.208 0.000 1.098 364 A CA -0.623 51.285 52.037 -0.215 0.000 0.737 364 A CB 1.923 20.798 19.000 -0.208 0.000 1.312 364 A HN 0.805 nan 8.150 nan 0.000 0.414 365 Q N 0.112 119.712 119.800 -0.333 0.000 2.435 365 Q HA 0.714 5.062 4.340 0.014 0.000 0.282 365 Q C -2.265 173.420 176.000 -0.526 0.000 1.020 365 Q CA -0.452 55.183 55.803 -0.279 0.000 0.820 365 Q CB 1.786 30.379 28.738 -0.243 0.000 1.436 365 Q HN 0.647 nan 8.270 nan 0.000 0.395 366 F N 0.615 120.483 119.950 -0.136 0.000 2.613 366 F HA 0.532 5.069 4.527 0.016 0.000 0.310 366 F C -0.626 175.104 175.800 -0.116 0.000 1.085 366 F CA -0.499 57.433 58.000 -0.113 0.000 0.945 366 F CB 2.480 41.482 39.000 0.004 0.000 1.298 366 F HN 0.590 nan 8.300 nan 0.000 0.455 367 E N 1.643 121.858 120.200 0.024 0.000 2.352 367 E HA 0.395 4.753 4.350 0.014 0.000 0.280 367 E C -2.028 174.511 176.600 -0.102 0.000 0.930 367 E CA -0.648 55.748 56.400 -0.007 0.000 0.765 367 E CB 1.754 31.467 29.700 0.021 0.000 1.219 367 E HN 0.649 nan 8.360 nan 0.000 0.434 368 H N 0.957 120.060 119.070 0.055 0.000 2.895 368 H HA 0.384 4.948 4.556 0.013 0.000 0.373 368 H C -1.012 174.288 175.328 -0.046 0.000 1.174 368 H CA -0.504 55.556 56.048 0.020 0.000 1.144 368 H CB 2.410 32.173 29.762 0.001 0.000 1.793 368 H HN 0.420 nan 8.280 nan 0.000 0.551 369 T N 3.458 118.076 114.554 0.106 0.000 2.795 369 T HA 0.511 4.869 4.350 0.014 0.000 0.282 369 T C 0.312 174.950 174.700 -0.103 0.000 0.980 369 T CA -0.599 61.486 62.100 -0.025 0.000 1.012 369 T CB 0.409 69.293 68.868 0.027 0.000 0.936 369 T HN 0.180 nan 8.240 nan 0.000 0.457 370 L N 3.344 124.408 121.223 -0.265 0.000 2.342 370 L HA 0.716 5.065 4.340 0.014 0.000 0.271 370 L C -0.924 175.830 176.870 -0.193 0.000 1.008 370 L CA -1.321 53.340 54.840 -0.299 0.000 0.818 370 L CB 1.713 43.459 42.059 -0.522 0.000 1.296 370 L HN 0.374 nan 8.230 nan 0.000 0.427 371 L N 2.687 123.862 121.223 -0.081 0.000 2.342 371 L HA 0.512 4.860 4.340 0.014 0.000 0.276 371 L C -0.574 176.326 176.870 0.050 0.000 0.997 371 L CA -0.342 54.512 54.840 0.023 0.000 0.838 371 L CB 1.678 43.745 42.059 0.012 0.000 1.224 371 L HN 0.264 nan 8.230 nan 0.000 0.416 372 V N 4.467 124.468 119.914 0.145 0.000 2.572 372 V HA 0.424 4.552 4.120 0.014 0.000 0.291 372 V C 0.920 177.046 176.094 0.053 0.000 1.039 372 V CA 0.481 62.855 62.300 0.124 0.000 1.055 372 V CB 0.723 32.660 31.823 0.191 0.000 0.969 372 V HN 0.982 nan 8.190 nan 0.000 0.482 373 T N 0.133 114.699 114.554 0.021 0.000 2.807 373 T HA 0.355 4.713 4.350 0.014 0.000 0.277 373 T C 0.585 175.279 174.700 -0.011 0.000 1.006 373 T CA -0.723 61.377 62.100 0.001 0.000 1.006 373 T CB 1.569 70.433 68.868 -0.007 0.000 1.274 373 T HN 0.475 nan 8.240 nan 0.000 0.569 374 D N 0.840 121.230 120.400 -0.016 0.000 2.219 374 D HA -0.033 4.615 4.640 0.014 0.000 0.205 374 D C 2.038 178.325 176.300 -0.020 0.000 0.970 374 D CA 1.884 55.871 54.000 -0.021 0.000 0.851 374 D CB -0.204 40.584 40.800 -0.020 0.000 0.943 374 D HN 0.830 nan 8.370 nan 0.000 0.488 375 T N -3.448 111.095 114.554 -0.018 0.000 3.040 375 T HA 0.455 4.813 4.350 0.014 0.000 0.250 375 T C 1.137 175.826 174.700 -0.019 0.000 1.058 375 T CA 0.563 62.652 62.100 -0.019 0.000 0.988 375 T CB 1.282 70.138 68.868 -0.019 0.000 0.993 375 T HN 0.206 nan 8.240 nan 0.000 0.519 376 G N 0.682 109.472 108.800 -0.016 0.000 2.168 376 G HA2 0.307 4.275 3.960 0.014 0.000 0.066 376 G HA3 0.307 4.275 3.960 0.014 0.000 0.066 376 G C -0.809 174.089 174.900 -0.002 0.000 0.769 376 G CA 0.096 45.189 45.100 -0.012 0.000 1.176 376 G HN 1.255 nan 8.290 nan 0.000 0.423 377 C N -0.490 118.801 119.300 -0.014 0.000 3.285 377 C HA 0.837 5.306 4.460 0.014 0.000 0.325 377 C C -0.905 174.057 174.990 -0.046 0.000 1.304 377 C CA -0.541 58.467 59.018 -0.018 0.000 1.319 377 C CB 1.269 29.000 27.740 -0.014 0.000 1.640 377 C HN 1.004 nan 8.230 nan 0.000 0.477 378 E N 1.396 121.566 120.200 -0.051 0.000 2.134 378 E HA 0.575 4.934 4.350 0.014 0.000 0.278 378 E C -0.808 175.731 176.600 -0.102 0.000 0.959 378 E CA -0.584 55.776 56.400 -0.066 0.000 0.783 378 E CB 0.946 30.618 29.700 -0.047 0.000 1.095 378 E HN 0.690 nan 8.360 nan 0.000 0.399 379 I N 7.160 127.647 120.570 -0.138 0.000 2.278 379 I HA 0.009 4.187 4.170 0.014 0.000 0.296 379 I C 1.181 177.205 176.117 -0.155 0.000 1.121 379 I CA -0.072 61.098 61.300 -0.216 0.000 1.267 379 I CB 0.449 38.230 38.000 -0.364 0.000 1.447 379 I HN 0.667 nan 8.210 nan 0.000 0.509 380 L N 4.101 125.266 121.223 -0.096 0.000 2.191 380 L HA -0.133 4.215 4.340 0.014 0.000 0.212 380 L C 2.027 178.893 176.870 -0.006 0.000 1.103 380 L CA 1.240 56.054 54.840 -0.043 0.000 0.769 380 L CB -0.670 41.376 42.059 -0.022 0.000 0.908 380 L HN 0.701 nan 8.230 nan 0.000 0.438 381 T N -2.631 111.941 114.554 0.030 0.000 3.186 381 T HA 0.137 4.495 4.350 0.014 0.000 0.257 381 T C 0.760 175.568 174.700 0.179 0.000 1.029 381 T CA -0.706 61.479 62.100 0.142 0.000 0.916 381 T CB -0.329 68.699 68.868 0.266 0.000 1.041 381 T HN 0.317 nan 8.240 nan 0.000 0.562 382 R N 0.855 121.359 120.500 0.005 0.000 2.734 382 R HA 0.285 4.633 4.340 0.014 0.000 0.266 382 R C -0.007 176.344 176.300 0.084 0.000 1.044 382 R CA -0.690 55.416 56.100 0.010 0.000 1.128 382 R CB 0.662 30.907 30.300 -0.091 0.000 1.010 382 R HN 0.158 nan 8.270 nan 0.000 0.461 383 R N 1.868 122.428 120.500 0.099 0.000 2.441 383 R HA 0.110 4.459 4.340 0.014 0.000 0.284 383 R C 0.741 177.053 176.300 0.020 0.000 1.070 383 R CA -0.203 55.933 56.100 0.060 0.000 1.047 383 R CB 0.651 30.961 30.300 0.016 0.000 1.016 383 R HN 0.763 nan 8.270 nan 0.000 0.477 384 L N 2.145 123.379 121.223 0.017 0.000 2.470 384 L HA 0.057 4.405 4.340 0.014 0.000 0.219 384 L C 0.860 177.727 176.870 -0.004 0.000 1.071 384 L CA 0.453 55.295 54.840 0.004 0.000 0.850 384 L CB 0.033 42.096 42.059 0.007 0.000 1.040 384 L HN 0.698 nan 8.230 nan 0.000 0.475 385 D N -1.840 118.558 120.400 -0.004 0.000 2.358 385 D HA 0.069 4.718 4.640 0.014 0.000 0.224 385 D C 0.375 176.659 176.300 -0.026 0.000 1.123 385 D CA 0.050 54.044 54.000 -0.010 0.000 0.833 385 D CB 0.567 41.367 40.800 0.001 0.000 0.946 385 D HN -0.006 nan 8.370 nan 0.000 0.505 386 S N -1.468 114.208 115.700 -0.039 0.000 2.556 386 S HA 0.547 5.025 4.470 0.014 0.000 0.280 386 S C -0.187 174.377 174.600 -0.060 0.000 1.141 386 S CA -0.244 57.918 58.200 -0.062 0.000 0.883 386 S CB 0.946 64.083 63.200 -0.104 0.000 1.103 386 S HN 0.101 nan 8.310 nan 0.000 0.453 387 A N 3.503 126.288 122.820 -0.059 0.000 2.208 387 A HA 0.372 4.700 4.320 0.014 0.000 0.209 387 A C 0.792 178.343 177.584 -0.055 0.000 1.161 387 A CA 0.356 52.367 52.037 -0.044 0.000 0.782 387 A CB -0.081 18.898 19.000 -0.035 0.000 0.816 387 A HN 0.696 nan 8.150 nan 0.000 0.477 388 R N -0.209 120.220 120.500 -0.118 0.000 2.854 388 R HA 0.456 4.804 4.340 0.014 0.000 0.271 388 R C -2.942 173.178 176.300 -0.301 0.000 0.994 388 R CA -2.223 53.754 56.100 -0.205 0.000 0.945 388 R CB 1.142 31.286 30.300 -0.260 0.000 1.194 388 R HN 0.034 nan 8.270 nan 0.000 0.476 389 P HA 0.011 nan 4.420 nan 0.000 0.274 389 P C 0.053 177.144 177.300 -0.347 0.000 1.237 389 P CA -0.199 62.677 63.100 -0.373 0.000 0.793 389 P CB 0.598 31.980 31.700 -0.529 0.000 0.977 390 H N 1.196 120.285 119.070 0.032 0.000 2.426 390 H HA -0.150 4.415 4.556 0.014 0.000 0.298 390 H C 1.773 177.136 175.328 0.059 0.000 1.107 390 H CA 1.778 57.889 56.048 0.106 0.000 1.298 390 H CB -0.554 29.418 29.762 0.350 0.000 1.377 390 H HN 0.537 nan 8.280 nan 0.000 0.519 391 F N 0.098 120.069 119.950 0.036 0.000 2.333 391 F HA -0.064 4.469 4.527 0.011 0.000 0.300 391 F C 1.794 177.584 175.800 -0.016 0.000 1.083 391 F CA 0.587 58.488 58.000 -0.165 0.000 1.395 391 F CB -0.331 38.309 39.000 -0.601 0.000 1.056 391 F HN -0.099 nan 8.300 nan 0.000 0.529 392 M N 1.065 120.250 119.600 -0.692 0.000 2.568 392 M HA 0.156 4.645 4.480 0.014 0.000 0.226 392 M C 0.507 176.697 176.300 -0.182 0.000 1.148 392 M CA 0.016 55.059 55.300 -0.427 0.000 1.007 392 M CB -1.360 30.900 32.600 -0.566 0.000 1.651 392 M HN 0.067 nan 8.290 nan 0.000 0.488 393 S N 0.000 115.654 115.700 -0.076 0.000 2.498 393 S HA 0.000 4.478 4.470 0.014 0.000 0.327 393 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 393 S CB 0.000 63.227 63.200 0.046 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517