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 3nax_1_A DATA FIRST_RESID 76 DATA SEQUENCE KKRPEDFKFG KILGEGSFST VVLARELATS REYAIKILEK RHIIKENKVP DATA SEQUENCE YVTRERDVMS RLDHPFFVKL YFTFQDDEKL YFGLSYAKNG ELLKYIRKIG DATA SEQUENCE SFDETCTRFY TAEIVSALEY LHGKGIIHRD LKPENILLNE DMHIQITDFG DATA SEQUENCE TAKVLSPESK QARXXXXXXX AQYVSPELLT EKSACKSSDL WALGCIIYQL DATA SEQUENCE VAGLPPFRAG NEYLIFQKII KLEYDFPEKF FPKARDLVEK LLVLDATKRL DATA SEQUENCE GCEEMEGYGP LKAHPFFESV TWENLHQQTP PKLTA 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 76 K HA 0.000 nan 4.320 nan 0.000 0.191 76 K C 0.000 176.520 176.600 -0.133 0.000 0.988 76 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 76 K CB 0.000 32.505 32.500 0.008 0.000 1.064 77 K N 2.079 122.370 120.400 -0.182 0.000 2.107 77 K HA 0.443 4.683 4.320 -0.135 0.000 0.251 77 K C 0.331 176.447 176.600 -0.808 0.000 1.012 77 K CA -0.630 55.400 56.287 -0.428 0.000 0.920 77 K CB 0.906 33.136 32.500 -0.451 0.000 1.033 77 K HN 0.614 nan 8.250 nan 0.000 0.478 78 R N -0.254 119.675 120.500 -0.952 0.000 2.836 78 R HA 0.322 4.581 4.340 -0.135 0.000 0.269 78 R C -2.597 173.179 176.300 -0.874 0.000 1.010 78 R CA -2.001 53.460 56.100 -1.064 0.000 0.930 78 R CB 0.517 30.545 30.300 -0.452 0.000 1.218 78 R HN 0.153 nan 8.270 nan 0.000 0.473 79 P HA -0.168 nan 4.420 nan 0.000 0.216 79 P C 0.246 177.662 177.300 0.193 0.000 1.150 79 P CA 1.351 64.461 63.100 0.015 0.000 0.843 79 P CB 0.148 31.831 31.700 -0.028 0.000 0.787 80 E N -0.720 119.483 120.200 0.005 0.000 2.401 80 E HA -0.139 4.130 4.350 -0.135 0.000 0.199 80 E C 1.198 177.742 176.600 -0.093 0.000 1.023 80 E CA 0.819 57.216 56.400 -0.004 0.000 0.859 80 E CB -0.816 28.856 29.700 -0.047 0.000 0.780 80 E HN 0.321 nan 8.360 nan 0.000 0.523 81 D N -0.703 119.560 120.400 -0.229 0.000 2.363 81 D HA 0.010 4.570 4.640 -0.135 0.000 0.220 81 D C -0.353 175.487 176.300 -0.766 0.000 0.994 81 D CA 0.570 54.252 54.000 -0.530 0.000 0.890 81 D CB 0.141 40.477 40.800 -0.774 0.000 0.906 81 D HN 0.111 nan 8.370 nan 0.000 0.530 82 F N -0.061 119.794 119.950 -0.158 0.000 2.577 82 F HA 0.340 4.787 4.527 -0.133 0.000 0.318 82 F C 0.445 176.134 175.800 -0.185 0.000 1.065 82 F CA -1.296 56.556 58.000 -0.245 0.000 0.929 82 F CB 1.864 40.541 39.000 -0.537 0.000 1.237 82 F HN -0.525 nan 8.300 nan 0.000 0.468 83 K N 2.278 122.672 120.400 -0.010 0.000 2.293 83 K HA 0.496 4.735 4.320 -0.135 0.000 0.267 83 K C -1.614 174.969 176.600 -0.028 0.000 1.010 83 K CA -0.295 56.018 56.287 0.044 0.000 0.875 83 K CB 0.478 32.998 32.500 0.033 0.000 1.106 83 K HN 0.454 nan 8.250 nan 0.000 0.450 84 F N 2.459 122.497 119.950 0.145 0.000 2.410 84 F HA 0.352 4.797 4.527 -0.137 0.000 0.348 84 F C 1.260 177.111 175.800 0.084 0.000 1.106 84 F CA 0.276 58.352 58.000 0.126 0.000 1.163 84 F CB 1.590 40.673 39.000 0.137 0.000 1.129 84 F HN 0.711 nan 8.300 nan 0.000 0.516 85 G N 2.520 111.442 108.800 0.203 0.000 3.134 85 G HA2 0.338 4.217 3.960 -0.135 0.000 0.158 85 G HA3 0.338 4.217 3.960 -0.135 0.000 0.158 85 G C -0.680 174.299 174.900 0.132 0.000 1.334 85 G CA -0.838 44.337 45.100 0.125 0.000 1.001 85 G HN 0.590 nan 8.290 nan 0.000 0.600 86 K N -0.538 119.916 120.400 0.091 0.000 2.180 86 K HA 0.377 4.616 4.320 -0.135 0.000 0.251 86 K C -0.358 176.305 176.600 0.105 0.000 1.014 86 K CA -0.420 55.922 56.287 0.090 0.000 0.913 86 K CB 1.107 33.652 32.500 0.075 0.000 1.008 86 K HN 0.236 nan 8.250 nan 0.000 0.490 87 I N 2.868 123.497 120.570 0.099 0.000 2.471 87 I HA -0.065 4.024 4.170 -0.135 0.000 0.286 87 I C 1.037 177.222 176.117 0.114 0.000 1.079 87 I CA -0.172 61.192 61.300 0.106 0.000 1.398 87 I CB 0.561 38.612 38.000 0.086 0.000 1.403 87 I HN 0.615 nan 8.210 nan 0.000 0.530 88 L N 5.783 127.089 121.223 0.139 0.000 2.354 88 L HA 0.346 4.605 4.340 -0.135 0.000 0.212 88 L C 0.965 177.949 176.870 0.191 0.000 1.091 88 L CA 0.124 55.065 54.840 0.167 0.000 0.828 88 L CB -0.044 42.132 42.059 0.195 0.000 0.973 88 L HN 0.801 nan 8.230 nan 0.000 0.461 89 G N -0.824 108.098 108.800 0.204 0.000 2.466 89 G HA2 0.408 4.287 3.960 -0.135 0.000 0.291 89 G HA3 0.408 4.287 3.960 -0.135 0.000 0.291 89 G C -2.081 172.973 174.900 0.256 0.000 1.460 89 G CA -0.298 44.961 45.100 0.264 0.000 0.791 89 G HN -0.208 nan 8.290 nan 0.000 0.505 90 E N -0.739 119.592 120.200 0.218 0.000 2.375 90 E HA 0.649 4.918 4.350 -0.135 0.000 0.280 90 E C -0.742 175.921 176.600 0.106 0.000 0.972 90 E CA -0.109 56.383 56.400 0.154 0.000 0.782 90 E CB 1.933 31.660 29.700 0.046 0.000 1.229 90 E HN 1.851 nan 8.360 nan 0.000 0.439 91 G N 0.548 109.425 108.800 0.129 0.000 2.429 91 G HA2 0.356 4.235 3.960 -0.135 0.000 0.300 91 G HA3 0.356 4.235 3.960 -0.135 0.000 0.300 91 G C -0.813 174.124 174.900 0.062 0.000 1.598 91 G CA 0.099 45.241 45.100 0.071 0.000 0.863 91 G HN 0.763 nan 8.290 nan 0.000 0.614 92 S N -0.057 115.620 115.700 -0.038 0.000 3.628 92 S HA -0.247 4.143 4.470 -0.135 0.000 0.373 92 S C 0.898 175.589 174.600 0.152 0.000 0.968 92 S CA 1.429 59.650 58.200 0.034 0.000 1.215 92 S CB -1.634 61.651 63.200 0.141 0.000 0.912 92 S HN 1.957 nan 8.310 nan 0.000 0.495 93 F N -1.777 118.136 119.950 -0.062 0.000 3.006 93 F HA -0.273 4.173 4.527 -0.135 0.000 0.289 93 F C 0.627 176.415 175.800 -0.020 0.000 0.772 93 F CA 0.959 58.885 58.000 -0.125 0.000 1.162 93 F CB -2.042 36.861 39.000 -0.161 0.000 1.382 93 F HN 0.385 nan 8.300 nan 0.000 0.406 94 S N -0.550 115.215 115.700 0.108 0.000 2.502 94 S HA 0.731 5.120 4.470 -0.135 0.000 0.304 94 S C 0.050 174.695 174.600 0.074 0.000 1.097 94 S CA -0.716 57.534 58.200 0.084 0.000 1.045 94 S CB 2.387 65.614 63.200 0.044 0.000 1.019 94 S HN 0.095 nan 8.310 nan 0.000 0.481 95 T N 2.290 116.883 114.554 0.066 0.000 2.812 95 T HA 0.468 4.737 4.350 -0.135 0.000 0.282 95 T C -0.461 174.290 174.700 0.085 0.000 0.990 95 T CA -0.506 61.640 62.100 0.078 0.000 0.960 95 T CB 1.179 70.084 68.868 0.061 0.000 0.948 95 T HN 0.359 nan 8.240 nan 0.000 0.438 96 V N 4.238 124.220 119.914 0.113 0.000 2.370 96 V HA 0.477 4.517 4.120 -0.135 0.000 0.279 96 V C -0.096 176.082 176.094 0.140 0.000 1.029 96 V CA -0.625 61.740 62.300 0.110 0.000 0.870 96 V CB 1.274 33.152 31.823 0.092 0.000 0.984 96 V HN 0.698 nan 8.190 nan 0.000 0.451 97 V N 5.807 125.821 119.914 0.168 0.000 2.555 97 V HA 0.423 4.462 4.120 -0.135 0.000 0.302 97 V C -0.176 176.016 176.094 0.163 0.000 1.038 97 V CA -0.838 61.581 62.300 0.200 0.000 0.887 97 V CB 1.901 33.908 31.823 0.307 0.000 0.991 97 V HN 0.715 nan 8.190 nan 0.000 0.434 98 L N 4.499 125.773 121.223 0.085 0.000 2.455 98 L HA 0.648 4.907 4.340 -0.135 0.000 0.272 98 L C 0.249 177.094 176.870 -0.041 0.000 1.174 98 L CA 0.675 55.477 54.840 -0.064 0.000 0.869 98 L CB 0.397 42.358 42.059 -0.164 0.000 1.130 98 L HN 0.894 nan 8.230 nan 0.000 0.474 99 A N 6.025 128.780 122.820 -0.108 0.000 2.486 99 A HA 0.706 4.945 4.320 -0.135 0.000 0.300 99 A C -0.838 176.745 177.584 -0.002 0.000 1.048 99 A CA -0.820 51.124 52.037 -0.153 0.000 0.696 99 A CB 1.118 19.849 19.000 -0.449 0.000 1.278 99 A HN 0.743 nan 8.150 nan 0.000 0.405 100 R N 1.442 121.959 120.500 0.029 0.000 2.338 100 R HA 0.357 4.617 4.340 -0.135 0.000 0.317 100 R C -0.521 175.859 176.300 0.133 0.000 0.968 100 R CA -0.336 55.808 56.100 0.075 0.000 0.849 100 R CB 1.018 31.317 30.300 -0.001 0.000 1.128 100 R HN 0.867 nan 8.270 nan 0.000 0.448 101 E N 4.640 124.928 120.200 0.148 0.000 2.265 101 E HA -0.009 4.260 4.350 -0.135 0.000 0.272 101 E C 0.770 177.246 176.600 -0.207 0.000 1.067 101 E CA -0.128 56.150 56.400 -0.205 0.000 0.900 101 E CB 0.725 30.391 29.700 -0.056 0.000 1.017 101 E HN 0.673 nan 8.360 nan 0.000 0.431 102 L N 4.010 125.059 121.223 -0.290 0.000 2.042 102 L HA -0.236 4.023 4.340 -0.135 0.000 0.210 102 L C 2.282 179.063 176.870 -0.148 0.000 1.076 102 L CA 1.478 56.211 54.840 -0.179 0.000 0.749 102 L CB -0.440 41.513 42.059 -0.176 0.000 0.893 102 L HN 0.658 nan 8.230 nan 0.000 0.432 103 A N -0.532 122.175 122.820 -0.187 0.000 2.014 103 A HA -0.143 4.096 4.320 -0.135 0.000 0.218 103 A C 2.259 179.787 177.584 -0.094 0.000 1.163 103 A CA 1.994 53.949 52.037 -0.137 0.000 0.652 103 A CB -0.507 18.398 19.000 -0.159 0.000 0.808 103 A HN 0.534 nan 8.150 nan 0.000 0.449 104 T N -7.126 107.377 114.554 -0.085 0.000 2.959 104 T HA 0.260 4.530 4.350 -0.135 0.000 0.254 104 T C 0.802 175.484 174.700 -0.029 0.000 1.003 104 T CA 1.065 63.139 62.100 -0.043 0.000 0.950 104 T CB 0.187 69.045 68.868 -0.017 0.000 1.090 104 T HN 0.562 nan 8.240 nan 0.000 0.503 105 S N 0.486 116.166 115.700 -0.034 0.000 3.084 105 S HA -0.149 4.241 4.470 -0.135 0.000 0.277 105 S C 0.353 174.942 174.600 -0.017 0.000 1.295 105 S CA 0.366 58.552 58.200 -0.022 0.000 1.170 105 S CB -1.297 61.892 63.200 -0.018 0.000 1.412 105 S HN 0.706 nan 8.310 nan 0.000 0.669 106 R N 1.407 121.901 120.500 -0.010 0.000 2.543 106 R HA 0.309 4.568 4.340 -0.135 0.000 0.277 106 R C 0.225 176.465 176.300 -0.099 0.000 1.074 106 R CA 0.231 56.287 56.100 -0.073 0.000 1.076 106 R CB 0.425 30.685 30.300 -0.068 0.000 0.993 106 R HN 0.450 nan 8.270 nan 0.000 0.459 107 E N 2.027 122.094 120.200 -0.222 0.000 2.179 107 E HA 0.284 4.553 4.350 -0.135 0.000 0.275 107 E C -1.170 175.190 176.600 -0.400 0.000 0.945 107 E CA -0.432 55.852 56.400 -0.194 0.000 0.792 107 E CB 1.387 30.988 29.700 -0.164 0.000 1.125 107 E HN 0.363 nan 8.360 nan 0.000 0.397 108 Y N -0.106 120.219 120.300 0.042 0.000 2.602 108 Y HA 0.528 4.995 4.550 -0.137 0.000 0.342 108 Y C -0.239 175.664 175.900 0.004 0.000 1.029 108 Y CA -1.152 56.994 58.100 0.078 0.000 1.080 108 Y CB 1.874 40.419 38.460 0.141 0.000 1.284 108 Y HN 0.539 nan 8.280 nan 0.000 0.485 109 A N 2.922 125.885 122.820 0.238 0.000 2.341 109 A HA 0.617 4.857 4.320 -0.135 0.000 0.326 109 A C -0.807 176.848 177.584 0.118 0.000 1.402 109 A CA -0.425 51.709 52.037 0.160 0.000 0.957 109 A CB -0.719 18.403 19.000 0.203 0.000 1.151 109 A HN 0.662 nan 8.150 nan 0.000 0.533 110 I N 2.540 123.180 120.570 0.118 0.000 2.315 110 I HA 0.214 4.303 4.170 -0.135 0.000 0.291 110 I C 0.496 176.699 176.117 0.144 0.000 1.006 110 I CA -0.355 61.013 61.300 0.114 0.000 1.265 110 I CB 1.439 39.549 38.000 0.183 0.000 1.387 110 I HN 0.621 nan 8.210 nan 0.000 0.475 111 K N 7.684 128.141 120.400 0.094 0.000 2.258 111 K HA 0.541 4.780 4.320 -0.135 0.000 0.284 111 K C -0.987 175.690 176.600 0.129 0.000 1.051 111 K CA -0.358 55.975 56.287 0.077 0.000 0.923 111 K CB 0.793 33.268 32.500 -0.042 0.000 1.046 111 K HN 0.542 nan 8.250 nan 0.000 0.474 112 I N 5.469 126.064 120.570 0.043 0.000 2.406 112 I HA 0.260 4.349 4.170 -0.135 0.000 0.290 112 I C -1.106 174.991 176.117 -0.034 0.000 0.999 112 I CA -1.137 60.096 61.300 -0.113 0.000 1.124 112 I CB 1.449 39.330 38.000 -0.199 0.000 1.289 112 I HN 0.408 nan 8.210 nan 0.000 0.441 113 L N 6.294 127.500 121.223 -0.028 0.000 2.362 113 L HA 0.403 4.662 4.340 -0.135 0.000 0.275 113 L C -0.189 176.690 176.870 0.014 0.000 0.998 113 L CA -0.383 54.503 54.840 0.076 0.000 0.820 113 L CB 1.692 43.853 42.059 0.170 0.000 1.270 113 L HN 0.493 nan 8.230 nan 0.000 0.415 114 E N 2.745 123.002 120.200 0.094 0.000 2.289 114 E HA 0.170 4.440 4.350 -0.135 0.000 0.278 114 E C 0.285 176.876 176.600 -0.015 0.000 1.032 114 E CA -0.351 56.049 56.400 0.000 0.000 0.854 114 E CB 1.185 30.861 29.700 -0.040 0.000 1.046 114 E HN 0.407 nan 8.360 nan 0.000 0.409 115 K N 2.470 122.844 120.400 -0.044 0.000 2.211 115 K HA -0.224 4.015 4.320 -0.135 0.000 0.204 115 K C 2.035 178.593 176.600 -0.070 0.000 1.047 115 K CA 1.331 57.598 56.287 -0.033 0.000 0.935 115 K CB -0.105 32.382 32.500 -0.022 0.000 0.728 115 K HN 0.461 nan 8.250 nan 0.000 0.452 116 R N 0.239 120.650 120.500 -0.148 0.000 2.127 116 R HA -0.167 4.092 4.340 -0.135 0.000 0.238 116 R C 1.178 177.359 176.300 -0.198 0.000 1.134 116 R CA 1.876 57.855 56.100 -0.200 0.000 0.975 116 R CB -0.676 29.454 30.300 -0.284 0.000 0.865 116 R HN 0.441 nan 8.270 nan 0.000 0.447 117 H N 0.259 119.284 119.070 -0.075 0.000 2.548 117 H HA 0.241 4.717 4.556 -0.134 0.000 0.268 117 H C 0.271 175.431 175.328 -0.280 0.000 0.975 117 H CA -0.057 55.864 56.048 -0.212 0.000 1.195 117 H CB 0.268 29.925 29.762 -0.175 0.000 1.397 117 H HN 0.109 nan 8.280 nan 0.000 0.572 118 I N 3.769 124.309 120.570 -0.050 0.000 2.270 118 I HA 0.110 4.199 4.170 -0.135 0.000 0.300 118 I C -0.213 175.864 176.117 -0.068 0.000 1.186 118 I CA 0.034 61.298 61.300 -0.059 0.000 1.431 118 I CB -0.499 37.496 38.000 -0.009 0.000 1.485 118 I HN 0.213 nan 8.210 nan 0.000 0.650 119 I N 1.152 121.659 120.570 -0.104 0.000 2.828 119 I HA 0.421 4.510 4.170 -0.135 0.000 0.302 119 I C 1.093 177.160 176.117 -0.084 0.000 1.101 119 I CA -1.083 60.168 61.300 -0.081 0.000 1.031 119 I CB 2.052 40.007 38.000 -0.075 0.000 1.231 119 I HN 0.307 nan 8.210 nan 0.000 0.427 120 K N 2.218 122.585 120.400 -0.055 0.000 2.044 120 K HA -0.202 4.037 4.320 -0.135 0.000 0.210 120 K C 1.114 177.685 176.600 -0.048 0.000 1.049 120 K CA 2.315 58.575 56.287 -0.045 0.000 0.927 120 K CB -0.515 31.967 32.500 -0.030 0.000 0.713 120 K HN 0.746 nan 8.250 nan 0.000 0.443 121 E N 0.859 121.031 120.200 -0.047 0.000 2.209 121 E HA -0.130 4.139 4.350 -0.135 0.000 0.196 121 E C 1.603 178.178 176.600 -0.041 0.000 0.993 121 E CA 1.229 57.609 56.400 -0.032 0.000 0.819 121 E CB -0.127 29.561 29.700 -0.020 0.000 0.745 121 E HN 0.387 nan 8.360 nan 0.000 0.477 122 N N 0.539 119.167 118.700 -0.121 0.000 2.416 122 N HA -0.010 4.649 4.740 -0.135 0.000 0.177 122 N C -0.305 175.163 175.510 -0.071 0.000 1.036 122 N CA 0.384 53.308 53.050 -0.210 0.000 0.901 122 N CB 0.207 38.259 38.487 -0.725 0.000 0.976 122 N HN 0.057 nan 8.380 nan 0.000 0.444 123 K N -0.066 120.301 120.400 -0.055 0.000 3.077 123 K HA -0.131 4.108 4.320 -0.135 0.000 0.264 123 K C -0.811 175.798 176.600 0.014 0.000 1.008 123 K CA 0.042 56.321 56.287 -0.013 0.000 0.740 123 K CB -1.889 30.619 32.500 0.013 0.000 1.273 123 K HN -0.039 nan 8.250 nan 0.000 0.477 124 V N 1.943 121.848 119.914 -0.015 0.000 2.540 124 V HA 0.025 4.065 4.120 -0.135 0.000 0.297 124 V C -0.830 175.284 176.094 0.034 0.000 1.024 124 V CA -0.687 61.641 62.300 0.047 0.000 1.105 124 V CB -0.019 31.808 31.823 0.006 0.000 0.938 124 V HN 0.226 nan 8.190 nan 0.000 0.482 125 P HA 0.213 nan 4.420 nan 0.000 0.276 125 P C -0.396 176.928 177.300 0.040 0.000 1.244 125 P CA -0.172 62.920 63.100 -0.013 0.000 0.801 125 P CB 0.330 32.047 31.700 0.030 0.000 1.006 126 Y N -2.022 118.200 120.300 -0.131 0.000 4.729 126 Y HA -0.257 4.207 4.550 -0.143 0.000 0.239 126 Y C 1.438 177.283 175.900 -0.093 0.000 1.043 126 Y CA 0.959 58.949 58.100 -0.183 0.000 2.045 126 Y CB -2.581 35.638 38.460 -0.400 0.000 1.599 126 Y HN 0.214 nan 8.280 nan 0.000 0.655 127 V N -3.880 116.065 119.914 0.051 0.000 2.922 127 V HA 0.179 4.218 4.120 -0.135 0.000 0.242 127 V C 1.214 177.341 176.094 0.055 0.000 1.094 127 V CA 1.164 63.522 62.300 0.097 0.000 1.106 127 V CB 0.253 32.125 31.823 0.081 0.000 0.799 127 V HN 0.382 nan 8.190 nan 0.000 0.474 128 T N -1.519 113.035 114.554 -0.000 0.000 2.884 128 T HA 0.427 4.696 4.350 -0.135 0.000 0.277 128 T C 0.884 175.567 174.700 -0.028 0.000 0.976 128 T CA -0.404 61.688 62.100 -0.014 0.000 0.956 128 T CB 1.482 70.333 68.868 -0.029 0.000 1.113 128 T HN 0.259 nan 8.240 nan 0.000 0.554 129 R N 0.639 121.123 120.500 -0.027 0.000 2.235 129 R HA -0.015 4.244 4.340 -0.135 0.000 0.213 129 R C 2.373 178.638 176.300 -0.058 0.000 1.059 129 R CA 0.843 56.926 56.100 -0.029 0.000 0.997 129 R CB -0.140 30.149 30.300 -0.018 0.000 0.884 129 R HN 0.798 nan 8.270 nan 0.000 0.462 130 E N 1.515 121.665 120.200 -0.083 0.000 2.401 130 E HA -0.208 4.061 4.350 -0.135 0.000 0.199 130 E C 0.890 177.401 176.600 -0.149 0.000 1.023 130 E CA 1.197 57.534 56.400 -0.105 0.000 0.859 130 E CB -0.007 29.630 29.700 -0.104 0.000 0.780 130 E HN 0.305 nan 8.360 nan 0.000 0.523 131 R N 0.289 120.673 120.500 -0.193 0.000 2.509 131 R HA 0.119 4.378 4.340 -0.135 0.000 0.300 131 R C 0.720 176.949 176.300 -0.119 0.000 0.985 131 R CA 0.011 55.952 56.100 -0.265 0.000 1.092 131 R CB 0.401 30.315 30.300 -0.644 0.000 1.237 131 R HN 0.020 nan 8.270 nan 0.000 0.546 132 D N 0.791 121.154 120.400 -0.061 0.000 2.123 132 D HA -0.181 4.378 4.640 -0.135 0.000 0.196 132 D C 1.818 178.113 176.300 -0.009 0.000 0.992 132 D CA 1.123 55.117 54.000 -0.009 0.000 0.833 132 D CB -0.055 40.741 40.800 -0.006 0.000 0.954 132 D HN 0.027 nan 8.370 nan 0.000 0.455 133 V N 0.493 120.385 119.914 -0.037 0.000 2.469 133 V HA -0.257 3.783 4.120 -0.135 0.000 0.251 133 V C 2.107 178.178 176.094 -0.039 0.000 1.064 133 V CA 1.482 63.757 62.300 -0.042 0.000 1.066 133 V CB -0.244 31.541 31.823 -0.064 0.000 0.667 133 V HN 0.164 nan 8.190 nan 0.000 0.461 134 M N -0.686 118.893 119.600 -0.035 0.000 2.156 134 M HA -0.102 4.297 4.480 -0.135 0.000 0.264 134 M C 2.328 178.663 176.300 0.058 0.000 1.067 134 M CA 2.033 57.331 55.300 -0.003 0.000 1.131 134 M CB -0.398 32.223 32.600 0.035 0.000 1.368 134 M HN 0.307 nan 8.290 nan 0.000 0.416 135 S N 0.230 115.993 115.700 0.105 0.000 2.419 135 S HA -0.041 4.348 4.470 -0.135 0.000 0.233 135 S C 1.751 176.372 174.600 0.035 0.000 1.016 135 S CA 0.987 59.244 58.200 0.095 0.000 0.974 135 S CB -0.279 63.003 63.200 0.136 0.000 0.786 135 S HN 0.424 nan 8.310 nan 0.000 0.492 136 R N 0.449 120.964 120.500 0.025 0.000 2.297 136 R HA 0.222 4.481 4.340 -0.135 0.000 0.197 136 R C -0.041 176.272 176.300 0.022 0.000 0.943 136 R CA -0.037 56.074 56.100 0.019 0.000 1.038 136 R CB -0.222 30.089 30.300 0.018 0.000 0.957 136 R HN 0.341 nan 8.270 nan 0.000 0.484 137 L N 1.774 123.009 121.223 0.020 0.000 2.525 137 L HA -0.051 4.208 4.340 -0.135 0.000 0.278 137 L C 0.185 177.081 176.870 0.043 0.000 1.218 137 L CA 0.495 55.371 54.840 0.059 0.000 0.878 137 L CB 0.159 42.220 42.059 0.004 0.000 1.127 137 L HN -0.046 nan 8.230 nan 0.000 0.492 138 D N 1.886 122.327 120.400 0.068 0.000 2.552 138 D HA 0.158 4.717 4.640 -0.135 0.000 0.285 138 D C -0.859 175.420 176.300 -0.036 0.000 1.206 138 D CA -0.234 53.767 54.000 0.002 0.000 0.826 138 D CB 0.253 41.048 40.800 -0.008 0.000 1.179 138 D HN 0.365 nan 8.370 nan 0.000 0.508 139 H N 1.756 120.754 119.070 -0.120 0.000 2.572 139 H HA 0.339 4.817 4.556 -0.131 0.000 0.359 139 H C -1.909 173.300 175.328 -0.197 0.000 1.134 139 H CA -1.872 54.015 56.048 -0.268 0.000 1.187 139 H CB 2.665 32.259 29.762 -0.280 0.000 1.597 139 H HN 0.039 nan 8.280 nan 0.000 0.524 140 P HA -0.085 nan 4.420 nan 0.000 0.225 140 P C 0.578 177.821 177.300 -0.096 0.000 1.148 140 P CA 0.852 63.667 63.100 -0.473 0.000 0.779 140 P CB 0.119 31.333 31.700 -0.810 0.000 0.780 141 F N -1.693 118.296 119.950 0.065 0.000 2.664 141 F HA 0.335 4.786 4.527 -0.128 0.000 0.303 141 F C 0.677 176.222 175.800 -0.425 0.000 1.092 141 F CA -1.015 56.904 58.000 -0.135 0.000 1.305 141 F CB -0.624 38.250 39.000 -0.209 0.000 1.054 141 F HN -0.257 nan 8.300 nan 0.000 0.565 142 F N -0.677 119.439 119.950 0.277 0.000 2.563 142 F HA 0.507 4.944 4.527 -0.150 0.000 0.316 142 F C 0.101 175.970 175.800 0.115 0.000 1.076 142 F CA -2.207 55.893 58.000 0.166 0.000 0.921 142 F CB 1.268 40.340 39.000 0.119 0.000 1.209 142 F HN -0.294 nan 8.300 nan 0.000 0.462 143 V N 0.384 120.457 119.914 0.264 0.000 2.673 143 V HA 0.282 4.321 4.120 -0.135 0.000 0.303 143 V C -0.323 175.833 176.094 0.103 0.000 1.046 143 V CA -0.729 61.670 62.300 0.165 0.000 1.126 143 V CB 0.069 31.959 31.823 0.111 0.000 0.934 143 V HN 0.731 nan 8.190 nan 0.000 0.487 144 K N 3.661 124.078 120.400 0.028 0.000 2.156 144 K HA 0.670 4.909 4.320 -0.135 0.000 0.250 144 K C -0.911 175.532 176.600 -0.261 0.000 0.955 144 K CA -0.997 55.188 56.287 -0.170 0.000 0.855 144 K CB 2.183 34.430 32.500 -0.422 0.000 1.101 144 K HN 0.669 nan 8.250 nan 0.000 0.434 145 L N 2.518 123.584 121.223 -0.261 0.000 2.260 145 L HA 0.200 4.459 4.340 -0.135 0.000 0.289 145 L C -0.358 176.343 176.870 -0.282 0.000 1.057 145 L CA 0.332 55.050 54.840 -0.204 0.000 0.811 145 L CB 0.197 42.198 42.059 -0.096 0.000 1.184 145 L HN 0.621 nan 8.230 nan 0.000 0.429 146 Y N 5.266 125.480 120.300 -0.143 0.000 2.441 146 Y HA 0.299 4.767 4.550 -0.136 0.000 0.288 146 Y C 0.065 175.997 175.900 0.052 0.000 1.118 146 Y CA 0.427 58.504 58.100 -0.039 0.000 1.215 146 Y CB 0.131 38.594 38.460 0.004 0.000 1.118 146 Y HN 0.591 nan 8.280 nan 0.000 0.547 147 F N -2.369 117.670 119.950 0.148 0.000 2.713 147 F HA 0.682 5.131 4.527 -0.129 0.000 0.311 147 F C -0.851 174.962 175.800 0.022 0.000 1.141 147 F CA -1.551 56.507 58.000 0.097 0.000 0.939 147 F CB 1.066 40.140 39.000 0.123 0.000 1.325 147 F HN -0.250 nan 8.300 nan 0.000 0.453 148 T N -0.376 114.338 114.554 0.266 0.000 2.903 148 T HA 0.892 5.162 4.350 -0.135 0.000 0.299 148 T C -1.235 173.547 174.700 0.136 0.000 1.093 148 T CA -0.762 61.313 62.100 -0.043 0.000 1.002 148 T CB 2.301 71.052 68.868 -0.195 0.000 1.127 148 T HN 1.434 nan 8.240 nan 0.000 0.488 149 F N -1.147 118.812 119.950 0.014 0.000 2.773 149 F HA 0.786 5.234 4.527 -0.133 0.000 0.314 149 F C -1.402 174.456 175.800 0.097 0.000 1.160 149 F CA -1.302 56.721 58.000 0.038 0.000 0.920 149 F CB 1.495 40.510 39.000 0.025 0.000 1.323 149 F HN 0.924 nan 8.300 nan 0.000 0.457 150 Q N 0.387 120.419 119.800 0.386 0.000 2.462 150 Q HA 0.670 4.929 4.340 -0.135 0.000 0.285 150 Q C -2.287 173.910 176.000 0.329 0.000 1.035 150 Q CA -0.914 55.093 55.803 0.339 0.000 0.799 150 Q CB 3.264 32.083 28.738 0.135 0.000 1.452 150 Q HN 0.773 nan 8.270 nan 0.000 0.404 151 D N -0.108 120.489 120.400 0.328 0.000 2.758 151 D HA 0.262 4.821 4.640 -0.135 0.000 0.262 151 D C -0.080 176.303 176.300 0.139 0.000 1.113 151 D CA -0.412 53.720 54.000 0.220 0.000 1.114 151 D CB 0.252 41.204 40.800 0.255 0.000 1.363 151 D HN 0.426 nan 8.370 nan 0.000 0.617 152 D N -0.637 119.822 120.400 0.097 0.000 2.178 152 D HA -0.100 4.459 4.640 -0.135 0.000 0.201 152 D C 1.115 177.441 176.300 0.044 0.000 0.980 152 D CA 1.262 55.298 54.000 0.059 0.000 0.842 152 D CB 0.166 40.992 40.800 0.044 0.000 0.948 152 D HN 0.539 nan 8.370 nan 0.000 0.472 153 E N -0.835 119.395 120.200 0.050 0.000 2.447 153 E HA 0.144 4.413 4.350 -0.135 0.000 0.204 153 E C 0.160 176.751 176.600 -0.015 0.000 0.977 153 E CA 0.214 56.620 56.400 0.011 0.000 0.950 153 E CB 0.882 30.585 29.700 0.005 0.000 0.975 153 E HN 0.053 nan 8.360 nan 0.000 0.496 154 K N 0.400 120.798 120.400 -0.003 0.000 2.482 154 K HA 0.494 4.733 4.320 -0.135 0.000 0.257 154 K C -1.174 175.336 176.600 -0.150 0.000 0.969 154 K CA -0.608 55.592 56.287 -0.146 0.000 0.842 154 K CB 2.281 34.549 32.500 -0.386 0.000 1.359 154 K HN -0.135 nan 8.250 nan 0.000 0.441 155 L N 2.215 123.288 121.223 -0.250 0.000 2.325 155 L HA 0.532 4.791 4.340 -0.135 0.000 0.278 155 L C -1.203 175.373 176.870 -0.490 0.000 1.023 155 L CA -0.907 53.786 54.840 -0.244 0.000 0.811 155 L CB 0.762 42.771 42.059 -0.084 0.000 1.249 155 L HN 0.534 nan 8.230 nan 0.000 0.431 156 Y N 1.777 121.718 120.300 -0.598 0.000 2.425 156 Y HA 0.556 5.025 4.550 -0.136 0.000 0.344 156 Y C -0.730 174.640 175.900 -0.884 0.000 0.969 156 Y CA -0.610 57.107 58.100 -0.637 0.000 1.052 156 Y CB 1.980 39.792 38.460 -1.080 0.000 1.215 156 Y HN 0.248 nan 8.280 nan 0.000 0.451 157 F N 0.926 120.745 119.950 -0.218 0.000 2.539 157 F HA 0.550 5.000 4.527 -0.130 0.000 0.328 157 F C 0.490 176.059 175.800 -0.386 0.000 1.148 157 F CA -1.167 56.670 58.000 -0.271 0.000 0.940 157 F CB 1.893 40.759 39.000 -0.224 0.000 1.194 157 F HN 0.643 nan 8.300 nan 0.000 0.438 158 G N 4.888 113.297 108.800 -0.652 0.000 2.338 158 G HA2 0.581 4.460 3.960 -0.135 0.000 0.295 158 G HA3 0.581 4.460 3.960 -0.135 0.000 0.295 158 G C -0.726 173.889 174.900 -0.475 0.000 1.132 158 G CA -0.284 44.150 45.100 -1.111 0.000 0.922 158 G HN 0.536 nan 8.290 nan 0.000 0.427 159 L N 1.458 122.637 121.223 -0.073 0.000 2.313 159 L HA 0.440 4.699 4.340 -0.135 0.000 0.268 159 L C 0.699 177.795 176.870 0.377 0.000 1.010 159 L CA -1.022 53.898 54.840 0.133 0.000 0.814 159 L CB 1.822 43.891 42.059 0.017 0.000 1.304 159 L HN 0.350 nan 8.230 nan 0.000 0.441 160 S N 0.118 116.077 115.700 0.431 0.000 2.558 160 S HA 0.012 4.401 4.470 -0.135 0.000 0.293 160 S C -0.720 174.065 174.600 0.307 0.000 1.292 160 S CA 0.056 58.516 58.200 0.434 0.000 1.063 160 S CB -0.099 63.305 63.200 0.340 0.000 0.831 160 S HN 0.350 nan 8.310 nan 0.000 0.499 161 Y N 2.158 122.519 120.300 0.103 0.000 2.326 161 Y HA 0.514 4.985 4.550 -0.132 0.000 0.337 161 Y C -0.189 175.754 175.900 0.071 0.000 1.023 161 Y CA -1.656 56.484 58.100 0.066 0.000 1.143 161 Y CB 0.484 38.950 38.460 0.012 0.000 1.183 161 Y HN 0.637 nan 8.280 nan 0.000 0.485 162 A N 7.612 130.283 122.820 -0.249 0.000 2.582 162 A HA 0.270 4.509 4.320 -0.135 0.000 0.336 162 A C 1.319 178.551 177.584 -0.587 0.000 1.445 162 A CA -0.620 51.246 52.037 -0.284 0.000 0.997 162 A CB -0.101 18.867 19.000 -0.054 0.000 1.148 162 A HN 1.035 nan 8.150 nan 0.000 0.514 163 K N 1.817 121.747 120.400 -0.783 0.000 2.089 163 K HA -0.191 4.048 4.320 -0.135 0.000 0.210 163 K C 0.802 177.251 176.600 -0.251 0.000 1.048 163 K CA 1.917 57.788 56.287 -0.693 0.000 0.926 163 K CB 0.013 32.317 32.500 -0.325 0.000 0.714 163 K HN 0.700 nan 8.250 nan 0.000 0.448 164 N N 0.212 118.836 118.700 -0.126 0.000 2.461 164 N HA 0.021 4.680 4.740 -0.135 0.000 0.188 164 N C 0.768 176.288 175.510 0.017 0.000 1.134 164 N CA 0.866 53.915 53.050 -0.002 0.000 0.878 164 N CB 0.584 39.117 38.487 0.076 0.000 0.972 164 N HN 0.433 nan 8.380 nan 0.000 0.456 165 G N 1.410 110.198 108.800 -0.019 0.000 2.569 165 G HA2 -0.312 3.568 3.960 -0.135 0.000 0.259 165 G HA3 -0.312 3.568 3.960 -0.135 0.000 0.259 165 G C -0.531 174.392 174.900 0.038 0.000 1.263 165 G CA -0.389 44.720 45.100 0.014 0.000 0.928 165 G HN 0.366 nan 8.290 nan 0.000 0.572 166 E N 0.317 120.536 120.200 0.032 0.000 2.366 166 E HA 0.289 4.558 4.350 -0.135 0.000 0.266 166 E C 1.543 178.185 176.600 0.071 0.000 1.015 166 E CA -0.039 56.384 56.400 0.037 0.000 0.906 166 E CB 1.142 30.853 29.700 0.019 0.000 0.979 166 E HN 0.626 nan 8.360 nan 0.000 0.443 167 L N 4.805 126.067 121.223 0.064 0.000 2.043 167 L HA -0.216 4.043 4.340 -0.135 0.000 0.212 167 L C 1.382 178.378 176.870 0.210 0.000 1.075 167 L CA 1.875 56.771 54.840 0.093 0.000 0.752 167 L CB -0.119 41.898 42.059 -0.070 0.000 0.891 167 L HN 0.589 nan 8.230 nan 0.000 0.432 168 L N 0.011 121.280 121.223 0.076 0.000 2.610 168 L HA -0.054 4.205 4.340 -0.135 0.000 0.232 168 L C 2.347 179.282 176.870 0.109 0.000 1.149 168 L CA 1.101 55.978 54.840 0.061 0.000 0.872 168 L CB -0.836 41.195 42.059 -0.046 0.000 0.992 168 L HN 0.443 nan 8.230 nan 0.000 0.447 169 K N -1.277 119.163 120.400 0.066 0.000 2.209 169 K HA -0.213 4.026 4.320 -0.135 0.000 0.204 169 K C 1.598 178.134 176.600 -0.107 0.000 1.048 169 K CA 1.606 57.853 56.287 -0.068 0.000 0.940 169 K CB -0.512 31.877 32.500 -0.185 0.000 0.729 169 K HN 0.242 nan 8.250 nan 0.000 0.451 170 Y N 1.550 121.905 120.300 0.091 0.000 2.421 170 Y HA 0.002 4.466 4.550 -0.143 0.000 0.292 170 Y C 2.051 178.024 175.900 0.122 0.000 1.136 170 Y CA 0.624 58.778 58.100 0.090 0.000 1.255 170 Y CB -0.216 38.279 38.460 0.060 0.000 0.991 170 Y HN -0.035 nan 8.280 nan 0.000 0.552 171 I N -0.209 120.529 120.570 0.281 0.000 2.264 171 I HA -0.331 3.758 4.170 -0.135 0.000 0.248 171 I C 2.487 178.670 176.117 0.110 0.000 1.111 171 I CA 1.359 62.779 61.300 0.199 0.000 1.382 171 I CB -0.348 37.736 38.000 0.141 0.000 1.060 171 I HN 0.130 nan 8.210 nan 0.000 0.418 172 R N 0.701 121.241 120.500 0.068 0.000 2.193 172 R HA -0.123 4.136 4.340 -0.135 0.000 0.229 172 R C 1.946 178.266 176.300 0.033 0.000 1.110 172 R CA 0.962 57.084 56.100 0.036 0.000 0.988 172 R CB 0.196 30.502 30.300 0.009 0.000 0.871 172 R HN 0.323 nan 8.270 nan 0.000 0.458 173 K N -0.969 119.459 120.400 0.046 0.000 2.273 173 K HA 0.064 4.303 4.320 -0.135 0.000 0.206 173 K C 1.677 178.312 176.600 0.057 0.000 1.072 173 K CA 0.477 56.789 56.287 0.041 0.000 0.953 173 K CB -0.015 32.504 32.500 0.031 0.000 1.043 173 K HN 0.034 nan 8.250 nan 0.000 0.477 174 I N 0.791 121.414 120.570 0.089 0.000 3.228 174 I HA 0.045 4.134 4.170 -0.135 0.000 0.279 174 I C 1.092 177.265 176.117 0.093 0.000 1.221 174 I CA 0.947 62.297 61.300 0.084 0.000 1.458 174 I CB -0.065 37.993 38.000 0.096 0.000 1.105 174 I HN 0.458 nan 8.210 nan 0.000 0.445 175 G N 0.123 108.991 108.800 0.114 0.000 2.593 175 G HA2 -0.242 3.637 3.960 -0.135 0.000 0.237 175 G HA3 -0.242 3.637 3.960 -0.135 0.000 0.237 175 G C 0.102 175.106 174.900 0.173 0.000 1.312 175 G CA -0.176 44.989 45.100 0.108 0.000 0.896 175 G HN 0.612 nan 8.290 nan 0.000 0.574 176 S N -0.431 115.347 115.700 0.129 0.000 2.566 176 S HA 0.464 4.853 4.470 -0.135 0.000 0.280 176 S C 0.368 175.157 174.600 0.315 0.000 1.343 176 S CA 0.192 58.484 58.200 0.154 0.000 1.036 176 S CB 0.372 63.581 63.200 0.015 0.000 0.866 176 S HN 0.760 nan 8.310 nan 0.000 0.526 177 F N 1.637 121.617 119.950 0.051 0.000 2.382 177 F HA 0.230 4.681 4.527 -0.126 0.000 0.331 177 F C 1.445 177.348 175.800 0.172 0.000 1.121 177 F CA -0.935 57.118 58.000 0.089 0.000 1.183 177 F CB 0.727 39.788 39.000 0.101 0.000 1.207 177 F HN 0.764 nan 8.300 nan 0.000 0.555 178 D N 1.348 121.911 120.400 0.272 0.000 2.398 178 D HA -0.025 4.534 4.640 -0.135 0.000 0.247 178 D C 0.679 177.008 176.300 0.049 0.000 1.227 178 D CA -0.267 53.865 54.000 0.219 0.000 0.980 178 D CB 0.625 41.456 40.800 0.051 0.000 1.106 178 D HN 0.706 nan 8.370 nan 0.000 0.493 179 E N -0.621 119.280 120.200 -0.498 0.000 2.077 179 E HA -0.165 4.104 4.350 -0.135 0.000 0.193 179 E C 1.696 178.135 176.600 -0.268 0.000 0.989 179 E CA 1.546 57.494 56.400 -0.754 0.000 0.800 179 E CB -0.024 28.973 29.700 -1.172 0.000 0.746 179 E HN 0.583 nan 8.360 nan 0.000 0.452 180 T N -0.042 114.389 114.554 -0.204 0.000 2.684 180 T HA -0.203 4.066 4.350 -0.135 0.000 0.267 180 T C 1.990 176.673 174.700 -0.028 0.000 1.036 180 T CA 1.401 63.419 62.100 -0.137 0.000 1.148 180 T CB -0.455 68.329 68.868 -0.140 0.000 0.863 180 T HN 0.350 nan 8.240 nan 0.000 0.436 181 C N 1.348 120.670 119.300 0.036 0.000 2.446 181 C HA -0.031 4.348 4.460 -0.135 0.000 0.277 181 C C 3.096 178.357 174.990 0.452 0.000 1.275 181 C CA 0.816 59.951 59.018 0.195 0.000 1.727 181 C CB -1.408 26.366 27.740 0.057 0.000 2.010 181 C HN 0.590 nan 8.230 nan 0.000 0.486 182 T N 0.516 115.325 114.554 0.425 0.000 2.684 182 T HA -0.227 4.042 4.350 -0.135 0.000 0.267 182 T C 2.004 176.951 174.700 0.411 0.000 1.036 182 T CA 1.611 63.987 62.100 0.459 0.000 1.148 182 T CB -0.316 68.816 68.868 0.440 0.000 0.863 182 T HN 0.572 nan 8.240 nan 0.000 0.436 183 R N -0.264 120.357 120.500 0.203 0.000 2.073 183 R HA -0.088 4.171 4.340 -0.135 0.000 0.234 183 R C 2.244 178.588 176.300 0.072 0.000 1.134 183 R CA 1.449 57.519 56.100 -0.051 0.000 0.952 183 R CB -0.487 29.548 30.300 -0.442 0.000 0.850 183 R HN 0.398 nan 8.270 nan 0.000 0.433 184 F N 0.180 120.071 119.950 -0.098 0.000 2.075 184 F HA -0.228 4.222 4.527 -0.127 0.000 0.297 184 F C 1.614 177.269 175.800 -0.241 0.000 1.113 184 F CA 1.666 59.520 58.000 -0.243 0.000 1.218 184 F CB -0.444 38.319 39.000 -0.396 0.000 0.984 184 F HN 0.021 nan 8.300 nan 0.000 0.472 185 Y N 0.282 120.659 120.300 0.128 0.000 2.242 185 Y HA -0.161 4.302 4.550 -0.145 0.000 0.291 185 Y C 2.668 178.557 175.900 -0.018 0.000 1.137 185 Y CA 1.768 59.880 58.100 0.021 0.000 1.181 185 Y CB -1.302 37.276 38.460 0.197 0.000 0.989 185 Y HN 0.015 nan 8.280 nan 0.000 0.527 186 T N -0.199 114.510 114.554 0.258 0.000 2.746 186 T HA -0.222 4.047 4.350 -0.135 0.000 0.267 186 T C 2.251 177.107 174.700 0.259 0.000 1.039 186 T CA 1.304 63.600 62.100 0.326 0.000 1.142 186 T CB -0.617 68.582 68.868 0.551 0.000 0.866 186 T HN 0.433 nan 8.240 nan 0.000 0.444 187 A N 1.735 124.607 122.820 0.088 0.000 1.908 187 A HA -0.162 4.077 4.320 -0.135 0.000 0.218 187 A C 2.249 179.727 177.584 -0.177 0.000 1.181 187 A CA 1.567 53.448 52.037 -0.261 0.000 0.627 187 A CB -0.534 18.002 19.000 -0.772 0.000 0.818 187 A HN 0.533 nan 8.150 nan 0.000 0.445 188 E N -0.369 119.587 120.200 -0.406 0.000 2.085 188 E HA -0.187 4.082 4.350 -0.135 0.000 0.194 188 E C 1.964 178.394 176.600 -0.283 0.000 0.994 188 E CA 1.407 57.472 56.400 -0.558 0.000 0.801 188 E CB -0.349 28.759 29.700 -0.988 0.000 0.743 188 E HN 0.732 nan 8.360 nan 0.000 0.453 189 I N 0.715 121.208 120.570 -0.129 0.000 2.179 189 I HA -0.253 3.836 4.170 -0.135 0.000 0.242 189 I C 2.475 178.633 176.117 0.069 0.000 1.088 189 I CA 0.780 62.063 61.300 -0.028 0.000 1.357 189 I CB -0.308 37.709 38.000 0.028 0.000 1.051 189 I HN -0.042 nan 8.210 nan 0.000 0.409 190 V N -0.020 119.989 119.914 0.158 0.000 2.295 190 V HA -0.319 3.720 4.120 -0.135 0.000 0.246 190 V C 2.640 178.821 176.094 0.144 0.000 1.049 190 V CA 2.299 64.730 62.300 0.219 0.000 1.024 190 V CB -0.586 31.393 31.823 0.260 0.000 0.648 190 V HN 0.477 nan 8.190 nan 0.000 0.447 191 S N -0.424 115.422 115.700 0.243 0.000 2.368 191 S HA -0.198 4.191 4.470 -0.135 0.000 0.225 191 S C 2.118 176.815 174.600 0.162 0.000 1.030 191 S CA 1.702 60.050 58.200 0.246 0.000 0.999 191 S CB -0.316 63.162 63.200 0.463 0.000 0.844 191 S HN 0.622 nan 8.310 nan 0.000 0.459 192 A N 1.462 124.384 122.820 0.171 0.000 1.858 192 A HA 0.064 4.303 4.320 -0.135 0.000 0.216 192 A C 2.236 179.915 177.584 0.159 0.000 1.190 192 A CA 1.445 53.499 52.037 0.027 0.000 0.617 192 A CB -0.894 17.954 19.000 -0.252 0.000 0.827 192 A HN 0.565 nan 8.150 nan 0.000 0.443 193 L N -0.744 120.497 121.223 0.030 0.000 2.083 193 L HA -0.220 4.039 4.340 -0.135 0.000 0.209 193 L C 2.685 179.308 176.870 -0.413 0.000 1.083 193 L CA 1.847 56.591 54.840 -0.161 0.000 0.752 193 L CB -0.517 41.486 42.059 -0.094 0.000 0.899 193 L HN 0.636 nan 8.230 nan 0.000 0.433 194 E N -0.305 119.555 120.200 -0.567 0.000 2.085 194 E HA -0.299 3.970 4.350 -0.135 0.000 0.194 194 E C 2.212 178.592 176.600 -0.366 0.000 0.994 194 E CA 1.532 57.330 56.400 -1.003 0.000 0.801 194 E CB -0.207 28.869 29.700 -1.040 0.000 0.743 194 E HN 0.437 nan 8.360 nan 0.000 0.453 195 Y N 0.591 120.732 120.300 -0.265 0.000 2.114 195 Y HA -0.233 4.231 4.550 -0.145 0.000 0.284 195 Y C 2.155 177.967 175.900 -0.147 0.000 1.143 195 Y CA 1.675 59.671 58.100 -0.173 0.000 1.135 195 Y CB -0.394 37.917 38.460 -0.247 0.000 0.980 195 Y HN 0.144 nan 8.280 nan 0.000 0.499 196 L N -0.000 121.208 121.223 -0.025 0.000 2.012 196 L HA -0.287 3.972 4.340 -0.135 0.000 0.210 196 L C 2.376 179.237 176.870 -0.015 0.000 1.073 196 L CA 2.278 57.052 54.840 -0.110 0.000 0.748 196 L CB -0.977 41.072 42.059 -0.017 0.000 0.891 196 L HN 0.372 nan 8.230 nan 0.000 0.431 197 H N -1.921 117.123 119.070 -0.043 0.000 2.421 197 H HA -0.084 4.399 4.556 -0.122 0.000 0.298 197 H C 2.011 177.296 175.328 -0.072 0.000 1.087 197 H CA 0.493 56.539 56.048 -0.005 0.000 1.330 197 H CB -0.194 29.647 29.762 0.132 0.000 1.388 197 H HN 0.530 nan 8.280 nan 0.000 0.526 198 G N 0.913 109.690 108.800 -0.038 0.000 2.470 198 G HA2 -0.189 3.690 3.960 -0.135 0.000 0.220 198 G HA3 -0.189 3.690 3.960 -0.135 0.000 0.220 198 G C 1.480 176.276 174.900 -0.173 0.000 1.121 198 G CA 0.349 45.374 45.100 -0.125 0.000 0.766 198 G HN 0.264 nan 8.290 nan 0.000 0.553 199 K N 0.150 120.418 120.400 -0.220 0.000 2.404 199 K HA 0.154 4.393 4.320 -0.135 0.000 0.194 199 K C 1.552 178.087 176.600 -0.109 0.000 1.023 199 K CA 0.530 56.697 56.287 -0.201 0.000 1.094 199 K CB 0.499 32.840 32.500 -0.266 0.000 0.841 199 K HN 0.333 nan 8.250 nan 0.000 0.523 200 G N 2.178 110.940 108.800 -0.063 0.000 2.143 200 G HA2 -0.256 3.623 3.960 -0.135 0.000 0.248 200 G HA3 -0.256 3.623 3.960 -0.135 0.000 0.248 200 G C 0.073 174.956 174.900 -0.029 0.000 0.991 200 G CA -0.026 45.050 45.100 -0.041 0.000 0.689 200 G HN 0.268 nan 8.290 nan 0.000 0.522 201 I N 1.345 121.912 120.570 -0.006 0.000 2.385 201 I HA 0.575 4.664 4.170 -0.135 0.000 0.294 201 I C 0.866 177.057 176.117 0.123 0.000 0.988 201 I CA -1.203 60.101 61.300 0.008 0.000 1.265 201 I CB 1.344 39.315 38.000 -0.049 0.000 1.388 201 I HN 0.280 nan 8.210 nan 0.000 0.480 202 I N 2.090 122.712 120.570 0.087 0.000 2.474 202 I HA 0.372 4.461 4.170 -0.135 0.000 0.294 202 I C 0.838 177.055 176.117 0.167 0.000 1.005 202 I CA -0.581 60.819 61.300 0.167 0.000 1.113 202 I CB 1.749 39.787 38.000 0.063 0.000 1.289 202 I HN 0.621 nan 8.210 nan 0.000 0.436 203 H N 6.263 125.440 119.070 0.179 0.000 2.307 203 H HA 0.048 4.635 4.556 0.051 0.000 0.303 203 H C 0.919 176.318 175.328 0.119 0.000 1.073 203 H CA 2.195 58.331 56.048 0.147 0.000 1.338 203 H CB 0.393 30.262 29.762 0.179 0.000 1.389 203 H HN 0.846 nan 8.280 nan 0.000 0.503 204 R N -0.917 119.776 120.500 0.322 0.000 3.749 204 R HA -0.189 4.070 4.340 -0.135 0.000 0.476 204 R C -0.397 176.061 176.300 0.263 0.000 0.814 204 R CA 1.336 57.564 56.100 0.213 0.000 1.494 204 R CB -1.570 28.790 30.300 0.100 0.000 2.164 204 R HN 0.361 nan 8.270 nan 0.000 0.473 205 D N 0.149 120.843 120.400 0.490 0.000 3.078 205 D HA 0.180 4.739 4.640 -0.135 0.000 0.363 205 D C -1.190 175.225 176.300 0.192 0.000 1.391 205 D CA -0.378 53.828 54.000 0.344 0.000 0.754 205 D CB 0.447 41.422 40.800 0.293 0.000 1.238 205 D HN 0.053 nan 8.370 nan 0.000 0.500 206 L N 2.136 123.351 121.223 -0.013 0.000 2.361 206 L HA 0.392 4.651 4.340 -0.135 0.000 0.278 206 L C -0.170 176.604 176.870 -0.160 0.000 1.113 206 L CA 0.634 55.292 54.840 -0.302 0.000 0.849 206 L CB -0.035 41.885 42.059 -0.233 0.000 1.155 206 L HN 0.168 nan 8.230 nan 0.000 0.452 207 K N 3.187 123.436 120.400 -0.251 0.000 2.548 207 K HA 0.539 4.778 4.320 -0.135 0.000 0.282 207 K C -2.750 173.630 176.600 -0.368 0.000 1.006 207 K CA -1.652 54.349 56.287 -0.476 0.000 0.892 207 K CB 0.933 33.165 32.500 -0.447 0.000 1.499 207 K HN 0.041 nan 8.250 nan 0.000 0.433 208 P HA -0.163 nan 4.420 nan 0.000 0.218 208 P C 0.568 177.799 177.300 -0.114 0.000 1.148 208 P CA 1.261 64.226 63.100 -0.225 0.000 0.822 208 P CB 0.176 31.757 31.700 -0.197 0.000 0.784 209 E N -0.978 119.160 120.200 -0.102 0.000 2.204 209 E HA -0.135 4.134 4.350 -0.135 0.000 0.195 209 E C 1.128 177.758 176.600 0.050 0.000 0.990 209 E CA 0.653 57.041 56.400 -0.020 0.000 0.821 209 E CB -0.357 29.326 29.700 -0.028 0.000 0.750 209 E HN 0.274 nan 8.360 nan 0.000 0.477 210 N N 0.181 118.904 118.700 0.038 0.000 2.336 210 N HA 0.080 4.740 4.740 -0.135 0.000 0.189 210 N C -0.253 175.302 175.510 0.075 0.000 1.113 210 N CA 0.368 53.494 53.050 0.127 0.000 0.858 210 N CB 0.615 39.192 38.487 0.150 0.000 0.970 210 N HN 0.111 nan 8.380 nan 0.000 0.471 211 I N 1.951 122.530 120.570 0.016 0.000 2.388 211 I HA 0.238 4.327 4.170 -0.135 0.000 0.281 211 I C -0.047 176.083 176.117 0.021 0.000 1.046 211 I CA -0.289 61.012 61.300 0.002 0.000 1.187 211 I CB 0.809 38.783 38.000 -0.044 0.000 1.351 211 I HN -0.289 nan 8.210 nan 0.000 0.472 212 L N 5.745 126.997 121.223 0.049 0.000 2.416 212 L HA 0.613 4.873 4.340 -0.135 0.000 0.263 212 L C -0.371 176.528 176.870 0.049 0.000 1.065 212 L CA -0.972 53.900 54.840 0.053 0.000 0.798 212 L CB 1.202 43.302 42.059 0.068 0.000 1.267 212 L HN 0.394 nan 8.230 nan 0.000 0.467 213 L N 1.073 122.323 121.223 0.046 0.000 2.385 213 L HA 0.358 4.617 4.340 -0.135 0.000 0.273 213 L C -0.450 176.441 176.870 0.034 0.000 0.990 213 L CA -0.795 54.082 54.840 0.062 0.000 0.821 213 L CB 1.925 44.023 42.059 0.065 0.000 1.279 213 L HN 0.677 nan 8.230 nan 0.000 0.412 214 N N 0.666 119.408 118.700 0.070 0.000 2.374 214 N HA 0.033 4.692 4.740 -0.135 0.000 0.284 214 N C 0.593 176.114 175.510 0.018 0.000 1.280 214 N CA -0.522 52.544 53.050 0.027 0.000 0.963 214 N CB 0.348 38.889 38.487 0.090 0.000 1.141 214 N HN 0.624 nan 8.380 nan 0.000 0.565 215 E N -1.321 118.880 120.200 0.002 0.000 2.204 215 E HA -0.188 4.081 4.350 -0.135 0.000 0.195 215 E C -0.055 176.565 176.600 0.034 0.000 0.990 215 E CA 0.999 57.404 56.400 0.008 0.000 0.821 215 E CB -0.086 29.619 29.700 0.008 0.000 0.750 215 E HN 0.482 nan 8.360 nan 0.000 0.477 216 D N -0.142 120.305 120.400 0.078 0.000 2.328 216 D HA -0.022 4.538 4.640 -0.135 0.000 0.226 216 D C 0.462 176.765 176.300 0.006 0.000 1.066 216 D CA 0.190 54.245 54.000 0.092 0.000 0.861 216 D CB 0.444 41.380 40.800 0.227 0.000 0.912 216 D HN 0.162 nan 8.370 nan 0.000 0.521 217 M N 0.168 119.781 119.600 0.020 0.000 2.872 217 M HA -0.213 4.187 4.480 -0.135 0.000 0.200 217 M C -0.433 175.893 176.300 0.044 0.000 0.582 217 M CA 0.864 56.168 55.300 0.008 0.000 0.706 217 M CB -2.422 30.150 32.600 -0.046 0.000 2.560 217 M HN 0.227 nan 8.290 nan 0.000 0.476 218 H N 0.601 119.801 119.070 0.218 0.000 2.482 218 H HA 0.609 5.080 4.556 -0.141 0.000 0.344 218 H C 0.757 176.194 175.328 0.181 0.000 1.151 218 H CA -0.461 55.738 56.048 0.251 0.000 1.300 218 H CB 1.104 31.053 29.762 0.312 0.000 1.494 218 H HN 0.539 nan 8.280 nan 0.000 0.542 219 I N 0.099 120.776 120.570 0.178 0.000 2.836 219 I HA 0.103 4.192 4.170 -0.135 0.000 0.285 219 I C -0.431 175.754 176.117 0.113 0.000 1.174 219 I CA -0.199 61.137 61.300 0.060 0.000 1.405 219 I CB 0.546 38.485 38.000 -0.102 0.000 1.385 219 I HN 0.259 nan 8.210 nan 0.000 0.594 220 Q N 6.615 126.462 119.800 0.079 0.000 2.414 220 Q HA 0.510 4.769 4.340 -0.135 0.000 0.256 220 Q C -0.918 175.126 176.000 0.073 0.000 0.974 220 Q CA -0.338 55.525 55.803 0.099 0.000 0.723 220 Q CB 2.073 30.882 28.738 0.118 0.000 1.281 220 Q HN 0.710 nan 8.270 nan 0.000 0.470 221 I N 2.421 123.012 120.570 0.035 0.000 2.441 221 I HA 0.187 4.276 4.170 -0.135 0.000 0.287 221 I C 0.955 177.228 176.117 0.261 0.000 1.049 221 I CA -0.088 61.284 61.300 0.119 0.000 1.381 221 I CB 1.100 39.144 38.000 0.073 0.000 1.409 221 I HN 0.402 nan 8.210 nan 0.000 0.523 222 T N 0.903 115.600 114.554 0.237 0.000 2.929 222 T HA 0.447 4.716 4.350 -0.135 0.000 0.284 222 T C -0.704 174.176 174.700 0.300 0.000 1.014 222 T CA -0.875 61.334 62.100 0.182 0.000 1.051 222 T CB 2.184 71.106 68.868 0.089 0.000 1.028 222 T HN 0.504 nan 8.240 nan 0.000 0.485 223 D N -0.323 120.134 120.400 0.094 0.000 2.350 223 D HA 0.416 4.975 4.640 -0.135 0.000 0.245 223 D C -1.123 175.133 176.300 -0.073 0.000 1.036 223 D CA -1.045 52.987 54.000 0.053 0.000 0.848 223 D CB 1.062 41.860 40.800 -0.004 0.000 1.307 223 D HN 0.518 nan 8.370 nan 0.000 0.469 224 F N 1.911 121.902 119.950 0.068 0.000 2.855 224 F HA 0.379 4.809 4.527 -0.161 0.000 0.317 224 F C 1.497 177.335 175.800 0.064 0.000 1.169 224 F CA 0.082 58.120 58.000 0.062 0.000 1.299 224 F CB 1.000 40.038 39.000 0.062 0.000 0.962 224 F HN 0.690 nan 8.300 nan 0.000 0.506 225 G N 0.068 108.976 108.800 0.180 0.000 2.157 225 G HA2 -0.359 3.520 3.960 -0.135 0.000 0.239 225 G HA3 -0.359 3.520 3.960 -0.135 0.000 0.239 225 G C 1.123 176.041 174.900 0.029 0.000 0.982 225 G CA 0.692 45.861 45.100 0.115 0.000 0.650 225 G HN 0.439 nan 8.290 nan 0.000 0.527 226 T N -2.016 112.544 114.554 0.010 0.000 3.035 226 T HA 0.604 4.873 4.350 -0.135 0.000 0.259 226 T C 1.582 176.229 174.700 -0.089 0.000 1.078 226 T CA 1.477 63.565 62.100 -0.020 0.000 1.132 226 T CB 0.178 69.069 68.868 0.038 0.000 0.900 226 T HN 1.694 nan 8.240 nan 0.000 0.480 227 A N 1.462 124.173 122.820 -0.181 0.000 2.498 227 A HA 0.557 4.797 4.320 -0.135 0.000 0.239 227 A C 0.146 177.658 177.584 -0.119 0.000 1.068 227 A CA -0.224 51.711 52.037 -0.170 0.000 0.766 227 A CB 0.041 18.918 19.000 -0.204 0.000 1.003 227 A HN 0.553 nan 8.150 nan 0.000 0.497 228 K N 1.374 121.725 120.400 -0.081 0.000 2.464 228 K HA 0.553 4.792 4.320 -0.135 0.000 0.253 228 K C -1.509 175.051 176.600 -0.067 0.000 0.933 228 K CA -0.471 55.769 56.287 -0.079 0.000 0.801 228 K CB 1.903 34.369 32.500 -0.056 0.000 1.271 228 K HN 0.420 nan 8.250 nan 0.000 0.430 229 V N 5.423 125.289 119.914 -0.079 0.000 2.432 229 V HA 0.335 4.374 4.120 -0.135 0.000 0.275 229 V C 0.160 176.219 176.094 -0.057 0.000 1.043 229 V CA -0.740 61.519 62.300 -0.068 0.000 0.925 229 V CB 0.754 32.531 31.823 -0.077 0.000 0.985 229 V HN 0.664 nan 8.190 nan 0.000 0.466 230 L N 4.278 125.471 121.223 -0.050 0.000 2.436 230 L HA 0.378 4.637 4.340 -0.135 0.000 0.265 230 L C 0.851 177.693 176.870 -0.045 0.000 1.168 230 L CA 0.019 54.830 54.840 -0.047 0.000 0.815 230 L CB 1.287 43.317 42.059 -0.049 0.000 1.109 230 L HN 0.825 nan 8.230 nan 0.000 0.462 231 S N 0.903 116.578 115.700 -0.042 0.000 2.610 231 S HA 0.333 4.722 4.470 -0.135 0.000 0.273 231 S C -1.965 172.614 174.600 -0.035 0.000 1.274 231 S CA -1.238 56.940 58.200 -0.037 0.000 1.023 231 S CB 1.160 64.339 63.200 -0.035 0.000 0.962 231 S HN 0.427 nan 8.310 nan 0.000 0.523 232 P HA -0.053 nan 4.420 nan 0.000 0.226 232 P C 0.882 178.166 177.300 -0.026 0.000 1.153 232 P CA 0.904 63.987 63.100 -0.028 0.000 0.777 232 P CB -0.158 31.527 31.700 -0.026 0.000 0.794 233 E N -1.252 118.933 120.200 -0.026 0.000 2.478 233 E HA 0.054 4.323 4.350 -0.135 0.000 0.198 233 E C 0.456 177.040 176.600 -0.026 0.000 1.046 233 E CA 0.170 56.556 56.400 -0.024 0.000 0.870 233 E CB -0.175 29.511 29.700 -0.023 0.000 0.818 233 E HN -0.021 nan 8.360 nan 0.000 0.527 234 S N -0.919 114.763 115.700 -0.030 0.000 2.543 234 S HA 0.301 4.690 4.470 -0.135 0.000 0.271 234 S C -0.363 174.215 174.600 -0.037 0.000 1.148 234 S CA -0.957 57.223 58.200 -0.032 0.000 0.914 234 S CB 1.180 64.360 63.200 -0.033 0.000 1.096 234 S HN 0.119 nan 8.310 nan 0.000 0.471 235 K N 1.754 122.132 120.400 -0.037 0.000 2.444 235 K HA 0.189 4.428 4.320 -0.135 0.000 0.193 235 K C 0.287 176.858 176.600 -0.050 0.000 1.024 235 K CA 0.366 56.627 56.287 -0.044 0.000 1.077 235 K CB 0.224 32.699 32.500 -0.041 0.000 0.833 235 K HN 0.536 nan 8.250 nan 0.000 0.517 236 Q N -0.510 119.263 119.800 -0.045 0.000 2.433 236 Q HA 0.635 4.894 4.340 -0.135 0.000 0.279 236 Q C -1.327 174.647 176.000 -0.043 0.000 1.105 236 Q CA -0.809 54.967 55.803 -0.046 0.000 0.815 236 Q CB 2.518 31.229 28.738 -0.045 0.000 1.403 236 Q HN 0.100 nan 8.270 nan 0.000 0.435 237 A N 0.852 123.647 122.820 -0.042 0.000 2.532 237 A HA 0.749 4.988 4.320 -0.135 0.000 0.290 237 A C -0.830 176.729 177.584 -0.041 0.000 1.143 237 A CA -0.888 51.125 52.037 -0.040 0.000 0.728 237 A CB 1.104 20.081 19.000 -0.038 0.000 1.317 237 A HN 0.845 nan 8.150 nan 0.000 0.414 247 Q N -1.065 118.721 119.800 -0.024 0.000 2.364 247 Q HA -0.081 4.178 4.340 -0.135 0.000 0.209 247 Q C 0.467 176.248 176.000 -0.366 0.000 0.977 247 Q CA 1.709 57.346 55.803 -0.277 0.000 0.885 247 Q CB -0.165 28.260 28.738 -0.521 0.000 0.941 247 Q HN 0.824 nan 8.270 nan 0.000 0.464 248 Y N -1.587 118.835 120.300 0.203 0.000 2.531 248 Y HA 0.202 4.707 4.550 -0.074 0.000 0.249 248 Y C 0.080 176.154 175.900 0.292 0.000 1.168 248 Y CA -0.554 57.691 58.100 0.242 0.000 1.226 248 Y CB 0.789 39.342 38.460 0.156 0.000 1.177 248 Y HN -0.229 nan 8.280 nan 0.000 0.527 249 V N 1.777 121.854 119.914 0.270 0.000 2.530 249 V HA 0.156 4.195 4.120 -0.135 0.000 0.282 249 V C 0.659 176.628 176.094 -0.209 0.000 1.048 249 V CA -0.947 61.398 62.300 0.075 0.000 0.997 249 V CB 0.947 32.774 31.823 0.007 0.000 0.987 249 V HN 0.398 nan 8.190 nan 0.000 0.477 250 S N 5.329 120.756 115.700 -0.455 0.000 2.593 250 S HA 0.266 4.655 4.470 -0.135 0.000 0.269 250 S C -1.718 172.340 174.600 -0.903 0.000 1.334 250 S CA -0.948 56.552 58.200 -1.167 0.000 1.015 250 S CB 0.957 63.747 63.200 -0.683 0.000 0.912 250 S HN 0.550 nan 8.310 nan 0.000 0.541 251 P HA -0.154 nan 4.420 nan 0.000 0.216 251 P C 1.657 178.701 177.300 -0.426 0.000 1.150 251 P CA 1.304 64.017 63.100 -0.645 0.000 0.837 251 P CB -0.097 31.249 31.700 -0.590 0.000 0.786 252 E N 0.129 120.106 120.200 -0.371 0.000 2.153 252 E HA -0.162 4.107 4.350 -0.135 0.000 0.194 252 E C 1.779 178.245 176.600 -0.224 0.000 0.988 252 E CA 1.217 57.471 56.400 -0.243 0.000 0.811 252 E CB -1.328 28.263 29.700 -0.180 0.000 0.746 252 E HN 0.230 nan 8.360 nan 0.000 0.466 253 L N 0.438 121.508 121.223 -0.254 0.000 2.291 253 L HA -0.039 4.220 4.340 -0.135 0.000 0.214 253 L C 2.486 179.201 176.870 -0.259 0.000 1.120 253 L CA 0.913 55.625 54.840 -0.214 0.000 0.799 253 L CB -0.232 41.720 42.059 -0.178 0.000 0.925 253 L HN 0.093 nan 8.230 nan 0.000 0.446 254 L N -2.356 118.669 121.223 -0.330 0.000 2.130 254 L HA -0.054 4.205 4.340 -0.135 0.000 0.200 254 L C 2.445 179.153 176.870 -0.270 0.000 1.075 254 L CA 1.189 55.808 54.840 -0.369 0.000 0.768 254 L CB -0.625 41.156 42.059 -0.463 0.000 0.933 254 L HN 0.114 nan 8.230 nan 0.000 0.451 255 T N -0.465 113.947 114.554 -0.238 0.000 2.937 255 T HA -0.109 4.161 4.350 -0.135 0.000 0.260 255 T C 1.331 175.947 174.700 -0.142 0.000 1.051 255 T CA 1.397 63.391 62.100 -0.178 0.000 1.141 255 T CB 0.140 68.907 68.868 -0.168 0.000 0.879 255 T HN 0.563 nan 8.240 nan 0.000 0.459 256 E N -0.750 119.364 120.200 -0.143 0.000 2.641 256 E HA 0.268 4.537 4.350 -0.135 0.000 0.224 256 E C 0.237 176.775 176.600 -0.104 0.000 0.951 256 E CA -0.320 56.013 56.400 -0.111 0.000 1.102 256 E CB 0.218 29.860 29.700 -0.096 0.000 1.091 256 E HN 0.086 nan 8.360 nan 0.000 0.507 257 K N 1.128 121.454 120.400 -0.123 0.000 3.016 257 K HA -0.176 4.063 4.320 -0.135 0.000 0.262 257 K C -0.462 176.084 176.600 -0.090 0.000 1.043 257 K CA 1.239 57.459 56.287 -0.111 0.000 0.761 257 K CB -1.855 30.589 32.500 -0.093 0.000 1.230 257 K HN 0.524 nan 8.250 nan 0.000 0.485 258 S N -1.252 114.391 115.700 -0.095 0.000 2.600 258 S HA 0.858 5.248 4.470 -0.135 0.000 0.300 258 S C -0.501 174.053 174.600 -0.077 0.000 1.087 258 S CA -0.312 57.842 58.200 -0.076 0.000 0.965 258 S CB 2.920 66.078 63.200 -0.071 0.000 1.089 258 S HN 0.388 nan 8.310 nan 0.000 0.496 259 A N 0.318 123.104 122.820 -0.056 0.000 2.435 259 A HA 0.891 5.130 4.320 -0.135 0.000 0.304 259 A C -0.069 177.493 177.584 -0.038 0.000 1.064 259 A CA -0.556 51.456 52.037 -0.041 0.000 0.727 259 A CB 0.653 19.643 19.000 -0.016 0.000 1.284 259 A HN 2.038 nan 8.150 nan 0.000 0.415 260 C N -0.121 119.158 119.300 -0.034 0.000 3.336 260 C HA 0.645 5.024 4.460 -0.135 0.000 0.352 260 C C 1.237 176.184 174.990 -0.072 0.000 1.567 260 C CA -0.705 58.280 59.018 -0.054 0.000 1.328 260 C CB 0.725 28.432 27.740 -0.055 0.000 1.922 260 C HN 0.971 nan 8.230 nan 0.000 0.439 261 K N 0.697 120.993 120.400 -0.174 0.000 2.103 261 K HA -0.128 4.111 4.320 -0.135 0.000 0.207 261 K C 2.202 178.750 176.600 -0.088 0.000 1.048 261 K CA 1.903 57.947 56.287 -0.405 0.000 0.930 261 K CB -0.343 31.773 32.500 -0.639 0.000 0.716 261 K HN 0.650 nan 8.250 nan 0.000 0.444 262 S N 0.546 116.233 115.700 -0.022 0.000 2.442 262 S HA -0.107 4.282 4.470 -0.135 0.000 0.236 262 S C 1.766 176.448 174.600 0.136 0.000 1.007 262 S CA 1.253 59.493 58.200 0.067 0.000 0.965 262 S CB -0.133 63.090 63.200 0.038 0.000 0.773 262 S HN 0.228 nan 8.310 nan 0.000 0.504 263 S N 1.494 117.254 115.700 0.099 0.000 2.399 263 S HA -0.097 4.292 4.470 -0.135 0.000 0.231 263 S C 1.406 176.145 174.600 0.231 0.000 1.022 263 S CA 1.255 59.527 58.200 0.121 0.000 0.983 263 S CB -0.402 62.829 63.200 0.051 0.000 0.803 263 S HN 0.586 nan 8.310 nan 0.000 0.480 264 D N 1.460 122.013 120.400 0.256 0.000 2.183 264 D HA 0.044 4.603 4.640 -0.135 0.000 0.203 264 D C 1.782 178.256 176.300 0.290 0.000 0.969 264 D CA 0.582 54.765 54.000 0.305 0.000 0.842 264 D CB -0.258 40.801 40.800 0.431 0.000 0.957 264 D HN 0.336 nan 8.370 nan 0.000 0.484 265 L N -0.111 121.285 121.223 0.289 0.000 2.156 265 L HA -0.064 4.195 4.340 -0.135 0.000 0.208 265 L C 2.469 179.470 176.870 0.218 0.000 1.095 265 L CA 0.512 55.487 54.840 0.225 0.000 0.770 265 L CB -0.251 41.907 42.059 0.165 0.000 0.914 265 L HN 0.205 nan 8.230 nan 0.000 0.439 266 W N 1.671 123.025 121.300 0.089 0.000 2.354 266 W HA -0.236 4.335 4.660 -0.149 0.000 0.315 266 W C 2.439 179.018 176.519 0.101 0.000 1.206 266 W CA 1.901 59.291 57.345 0.075 0.000 1.290 266 W CB -0.214 29.273 29.460 0.044 0.000 1.152 266 W HN 0.166 nan 8.180 nan 0.000 0.489 267 A N 1.194 124.248 122.820 0.389 0.000 1.917 267 A HA -0.262 3.977 4.320 -0.135 0.000 0.219 267 A C 2.030 179.702 177.584 0.146 0.000 1.182 267 A CA 2.086 54.298 52.037 0.293 0.000 0.633 267 A CB -1.274 17.877 19.000 0.252 0.000 0.819 267 A HN 0.396 nan 8.150 nan 0.000 0.448 268 L N 0.112 121.410 121.223 0.126 0.000 2.046 268 L HA -0.034 4.225 4.340 -0.135 0.000 0.208 268 L C 2.358 179.263 176.870 0.058 0.000 1.077 268 L CA 2.421 57.322 54.840 0.100 0.000 0.747 268 L CB -1.080 41.062 42.059 0.139 0.000 0.896 268 L HN 0.285 nan 8.230 nan 0.000 0.432 269 G N -1.123 107.668 108.800 -0.016 0.000 2.440 269 G HA2 -0.287 3.592 3.960 -0.135 0.000 0.218 269 G HA3 -0.287 3.592 3.960 -0.135 0.000 0.218 269 G C 1.568 176.402 174.900 -0.109 0.000 1.154 269 G CA 1.059 46.098 45.100 -0.102 0.000 0.767 269 G HN 0.554 nan 8.290 nan 0.000 0.552 270 C N 0.265 119.481 119.300 -0.140 0.000 2.429 270 C HA 0.048 4.427 4.460 -0.135 0.000 0.277 270 C C 2.849 177.928 174.990 0.147 0.000 1.262 270 C CA 0.513 59.508 59.018 -0.039 0.000 1.733 270 C CB -0.994 26.826 27.740 0.134 0.000 2.010 270 C HN 0.476 nan 8.230 nan 0.000 0.483 271 I N 0.731 121.385 120.570 0.139 0.000 2.202 271 I HA -0.190 3.899 4.170 -0.135 0.000 0.242 271 I C 2.307 178.467 176.117 0.072 0.000 1.091 271 I CA 1.663 63.017 61.300 0.089 0.000 1.368 271 I CB -0.390 37.617 38.000 0.012 0.000 1.058 271 I HN 0.289 nan 8.210 nan 0.000 0.410 272 I N -0.225 120.397 120.570 0.087 0.000 2.127 272 I HA -0.368 3.721 4.170 -0.135 0.000 0.241 272 I C 2.651 178.846 176.117 0.130 0.000 1.075 272 I CA 1.766 63.112 61.300 0.078 0.000 1.334 272 I CB -0.602 37.433 38.000 0.058 0.000 1.040 272 I HN 0.204 nan 8.210 nan 0.000 0.405 273 Y N 1.476 121.839 120.300 0.105 0.000 2.114 273 Y HA -0.372 4.093 4.550 -0.142 0.000 0.282 273 Y C 2.758 178.731 175.900 0.122 0.000 1.165 273 Y CA 2.259 60.503 58.100 0.240 0.000 1.148 273 Y CB -0.412 38.051 38.460 0.005 0.000 0.972 273 Y HN 0.185 nan 8.280 nan 0.000 0.504 274 Q N -0.148 119.815 119.800 0.272 0.000 2.119 274 Q HA -0.169 4.090 4.340 -0.135 0.000 0.201 274 Q C 2.203 178.172 176.000 -0.051 0.000 0.972 274 Q CA 1.781 57.670 55.803 0.144 0.000 0.847 274 Q CB -0.231 28.608 28.738 0.169 0.000 0.903 274 Q HN 0.628 nan 8.270 nan 0.000 0.433 275 L N -0.442 120.698 121.223 -0.138 0.000 2.046 275 L HA -0.191 4.068 4.340 -0.135 0.000 0.208 275 L C 2.276 179.029 176.870 -0.194 0.000 1.077 275 L CA 0.851 55.495 54.840 -0.327 0.000 0.747 275 L CB -0.294 41.558 42.059 -0.345 0.000 0.896 275 L HN 0.159 nan 8.230 nan 0.000 0.432 276 V N -0.562 119.205 119.914 -0.245 0.000 2.379 276 V HA -0.103 3.937 4.120 -0.135 0.000 0.243 276 V C 2.503 178.312 176.094 -0.475 0.000 1.035 276 V CA 1.637 63.654 62.300 -0.472 0.000 1.035 276 V CB -0.532 30.613 31.823 -1.130 0.000 0.673 276 V HN 0.426 nan 8.190 nan 0.000 0.457 277 A N -0.814 121.779 122.820 -0.379 0.000 2.021 277 A HA 0.368 4.607 4.320 -0.135 0.000 0.216 277 A C 2.102 179.628 177.584 -0.095 0.000 1.163 277 A CA 1.365 53.258 52.037 -0.239 0.000 0.676 277 A CB -0.294 18.491 19.000 -0.358 0.000 0.818 277 A HN 1.181 nan 8.150 nan 0.000 0.453 278 G N -2.051 106.714 108.800 -0.057 0.000 2.175 278 G HA2 -0.186 3.693 3.960 -0.135 0.000 0.244 278 G HA3 -0.186 3.693 3.960 -0.135 0.000 0.244 278 G C 0.007 174.932 174.900 0.042 0.000 0.982 278 G CA 0.427 45.529 45.100 0.004 0.000 0.641 278 G HN 0.563 nan 8.290 nan 0.000 0.527 279 L N 0.985 122.257 121.223 0.080 0.000 2.424 279 L HA 0.574 4.833 4.340 -0.135 0.000 0.258 279 L C -2.206 174.787 176.870 0.205 0.000 0.995 279 L CA -2.553 52.358 54.840 0.117 0.000 0.821 279 L CB 2.879 45.000 42.059 0.102 0.000 1.383 279 L HN -0.110 nan 8.230 nan 0.000 0.410 280 P HA 0.159 nan 4.420 nan 0.000 0.274 280 P C -2.438 174.715 177.300 -0.246 0.000 1.246 280 P CA -1.280 61.820 63.100 0.000 0.000 0.795 280 P CB 0.527 32.134 31.700 -0.156 0.000 1.006 281 P HA -0.017 nan 4.420 nan 0.000 0.218 281 P C 0.087 176.748 177.300 -1.066 0.000 1.152 281 P CA 1.196 63.377 63.100 -1.530 0.000 0.826 281 P CB 0.057 30.337 31.700 -2.367 0.000 0.790 282 F N 1.564 121.283 119.950 -0.385 0.000 2.350 282 F HA 0.388 4.830 4.527 -0.143 0.000 0.365 282 F C 1.102 176.798 175.800 -0.172 0.000 1.122 282 F CA -0.453 57.417 58.000 -0.216 0.000 1.139 282 F CB 0.653 39.562 39.000 -0.151 0.000 1.220 282 F HN -0.307 nan 8.300 nan 0.000 0.499 283 R N 2.428 122.917 120.500 -0.017 0.000 2.628 283 R HA 0.955 5.214 4.340 -0.135 0.000 0.288 283 R C -0.974 175.323 176.300 -0.006 0.000 0.980 283 R CA -1.164 54.919 56.100 -0.029 0.000 0.891 283 R CB 2.386 32.661 30.300 -0.041 0.000 1.188 283 R HN 0.694 nan 8.270 nan 0.000 0.450 284 A N 0.427 123.238 122.820 -0.015 0.000 2.511 284 A HA 0.546 4.785 4.320 -0.135 0.000 0.293 284 A C 0.647 178.222 177.584 -0.015 0.000 1.098 284 A CA -0.269 51.765 52.037 -0.006 0.000 0.643 284 A CB 0.554 19.556 19.000 0.004 0.000 1.302 284 A HN 0.701 nan 8.150 nan 0.000 0.446 285 G N -0.154 108.644 108.800 -0.003 0.000 2.475 285 G HA2 0.120 3.999 3.960 -0.135 0.000 0.220 285 G HA3 0.120 3.999 3.960 -0.135 0.000 0.220 285 G C 0.400 175.290 174.900 -0.017 0.000 1.125 285 G CA 1.833 46.930 45.100 -0.006 0.000 0.755 285 G HN 1.632 nan 8.290 nan 0.000 0.565 286 N N -3.104 115.583 118.700 -0.022 0.000 3.106 286 N HA 0.198 4.857 4.740 -0.135 0.000 0.253 286 N C 0.345 175.793 175.510 -0.104 0.000 1.506 286 N CA -0.657 52.366 53.050 -0.045 0.000 0.876 286 N CB 0.487 38.962 38.487 -0.021 0.000 1.452 286 N HN -0.209 nan 8.380 nan 0.000 0.542 287 E N -0.271 119.823 120.200 -0.177 0.000 2.085 287 E HA -0.211 4.058 4.350 -0.135 0.000 0.194 287 E C 1.229 177.510 176.600 -0.532 0.000 0.994 287 E CA 1.438 57.574 56.400 -0.439 0.000 0.801 287 E CB -0.567 28.856 29.700 -0.463 0.000 0.743 287 E HN 0.677 nan 8.360 nan 0.000 0.453 288 Y N 1.501 121.623 120.300 -0.297 0.000 2.114 288 Y HA -0.238 4.232 4.550 -0.134 0.000 0.282 288 Y C 2.225 178.081 175.900 -0.075 0.000 1.165 288 Y CA 1.702 59.734 58.100 -0.114 0.000 1.148 288 Y CB -0.304 38.132 38.460 -0.041 0.000 0.972 288 Y HN -0.050 nan 8.280 nan 0.000 0.504 289 L N -0.552 120.710 121.223 0.065 0.000 2.109 289 L HA -0.168 4.091 4.340 -0.135 0.000 0.207 289 L C 2.406 179.238 176.870 -0.063 0.000 1.086 289 L CA 1.022 55.870 54.840 0.013 0.000 0.760 289 L CB -0.483 41.627 42.059 0.085 0.000 0.910 289 L HN 0.288 nan 8.230 nan 0.000 0.437 290 I N -0.696 119.800 120.570 -0.124 0.000 2.163 290 I HA -0.313 3.776 4.170 -0.135 0.000 0.243 290 I C 2.421 178.514 176.117 -0.039 0.000 1.085 290 I CA 1.365 62.605 61.300 -0.100 0.000 1.347 290 I CB -0.305 37.582 38.000 -0.188 0.000 1.044 290 I HN 0.091 nan 8.210 nan 0.000 0.408 291 F N 1.191 121.054 119.950 -0.146 0.000 2.126 291 F HA -0.258 4.185 4.527 -0.140 0.000 0.299 291 F C 2.691 178.347 175.800 -0.240 0.000 1.096 291 F CA 1.293 59.167 58.000 -0.209 0.000 1.255 291 F CB -1.248 37.624 39.000 -0.214 0.000 0.997 291 F HN 0.190 nan 8.300 nan 0.000 0.479 292 Q N 0.044 119.807 119.800 -0.061 0.000 2.084 292 Q HA -0.188 4.071 4.340 -0.135 0.000 0.202 292 Q C 2.189 178.155 176.000 -0.056 0.000 0.978 292 Q CA 1.357 57.097 55.803 -0.105 0.000 0.844 292 Q CB -0.245 28.409 28.738 -0.142 0.000 0.898 292 Q HN 0.417 nan 8.270 nan 0.000 0.426 293 K N 0.430 120.822 120.400 -0.013 0.000 2.097 293 K HA -0.123 4.116 4.320 -0.135 0.000 0.206 293 K C 2.053 178.627 176.600 -0.043 0.000 1.049 293 K CA 1.009 57.338 56.287 0.069 0.000 0.933 293 K CB -0.116 32.498 32.500 0.191 0.000 0.717 293 K HN 0.191 nan 8.250 nan 0.000 0.442 294 I N 1.555 121.937 120.570 -0.313 0.000 2.142 294 I HA -0.286 3.804 4.170 -0.135 0.000 0.240 294 I C 2.423 178.329 176.117 -0.353 0.000 1.078 294 I CA 1.275 62.158 61.300 -0.695 0.000 1.343 294 I CB -0.418 37.242 38.000 -0.566 0.000 1.046 294 I HN 0.178 nan 8.210 nan 0.000 0.405 295 I N -0.890 119.534 120.570 -0.242 0.000 2.454 295 I HA -0.219 3.870 4.170 -0.135 0.000 0.254 295 I C 1.836 177.900 176.117 -0.088 0.000 1.156 295 I CA 1.648 62.836 61.300 -0.187 0.000 1.433 295 I CB -0.404 37.487 38.000 -0.181 0.000 1.082 295 I HN 0.090 nan 8.210 nan 0.000 0.432 296 K N 0.702 121.079 120.400 -0.038 0.000 2.374 296 K HA 0.286 4.525 4.320 -0.135 0.000 0.196 296 K C 0.395 177.057 176.600 0.102 0.000 1.023 296 K CA -0.173 56.128 56.287 0.024 0.000 1.103 296 K CB 0.436 32.949 32.500 0.022 0.000 0.848 296 K HN 0.152 nan 8.250 nan 0.000 0.528 297 L N 2.105 123.430 121.223 0.169 0.000 3.634 297 L HA -0.216 4.044 4.340 -0.135 0.000 0.423 297 L C -1.218 175.902 176.870 0.416 0.000 1.253 297 L CA 0.876 55.949 54.840 0.388 0.000 0.885 297 L CB -1.287 40.974 42.059 0.336 0.000 1.789 297 L HN 0.188 nan 8.230 nan 0.000 0.904 298 E N 1.013 121.444 120.200 0.385 0.000 1.963 298 E HA 0.496 4.765 4.350 -0.135 0.000 0.274 298 E C -0.530 176.243 176.600 0.289 0.000 1.061 298 E CA 0.019 56.568 56.400 0.247 0.000 0.847 298 E CB 0.418 30.209 29.700 0.152 0.000 1.083 298 E HN 0.472 nan 8.360 nan 0.000 0.402 299 Y N 0.525 120.768 120.300 -0.096 0.000 2.656 299 Y HA 0.461 4.935 4.550 -0.127 0.000 0.334 299 Y C -1.811 173.887 175.900 -0.336 0.000 1.179 299 Y CA -1.341 56.541 58.100 -0.362 0.000 1.050 299 Y CB 1.394 39.320 38.460 -0.889 0.000 1.308 299 Y HN 0.211 nan 8.280 nan 0.000 0.456 300 D N 0.867 120.981 120.400 -0.477 0.000 2.570 300 D HA 0.407 4.966 4.640 -0.135 0.000 0.244 300 D C -1.696 174.393 176.300 -0.351 0.000 1.178 300 D CA -0.491 53.235 54.000 -0.456 0.000 0.881 300 D CB 1.909 42.596 40.800 -0.190 0.000 1.453 300 D HN 0.449 nan 8.370 nan 0.000 0.447 301 F N 0.359 120.207 119.950 -0.170 0.000 2.422 301 F HA 0.438 4.882 4.527 -0.138 0.000 0.333 301 F C -1.454 174.293 175.800 -0.089 0.000 1.095 301 F CA -1.332 56.564 58.000 -0.174 0.000 1.038 301 F CB 1.127 39.874 39.000 -0.423 0.000 1.156 301 F HN 0.029 nan 8.300 nan 0.000 0.483 302 P HA 0.193 nan 4.420 nan 0.000 0.272 302 P C 0.341 177.698 177.300 0.095 0.000 1.240 302 P CA 0.018 63.176 63.100 0.097 0.000 0.791 302 P CB 0.535 32.280 31.700 0.075 0.000 0.978 303 E N 1.617 121.845 120.200 0.046 0.000 2.160 303 E HA -0.199 4.070 4.350 -0.135 0.000 0.195 303 E C 1.616 178.227 176.600 0.019 0.000 0.991 303 E CA 1.429 57.847 56.400 0.029 0.000 0.810 303 E CB -0.820 28.888 29.700 0.014 0.000 0.742 303 E HN 0.513 nan 8.360 nan 0.000 0.466 304 K N -1.136 119.258 120.400 -0.010 0.000 2.487 304 K HA 0.144 4.383 4.320 -0.135 0.000 0.192 304 K C -0.162 176.311 176.600 -0.211 0.000 1.027 304 K CA -0.466 55.771 56.287 -0.083 0.000 1.054 304 K CB -0.202 32.234 32.500 -0.107 0.000 0.824 304 K HN 0.386 nan 8.250 nan 0.000 0.510 305 F N 1.926 121.704 119.950 -0.286 0.000 2.578 305 F HA -0.049 4.393 4.527 -0.140 0.000 0.381 305 F C 0.140 175.746 175.800 -0.324 0.000 1.069 305 F CA -0.437 57.330 58.000 -0.387 0.000 1.231 305 F CB 0.087 38.962 39.000 -0.209 0.000 1.086 305 F HN -0.117 nan 8.300 nan 0.000 0.564 306 F N 7.733 127.604 119.950 -0.131 0.000 2.593 306 F HA 0.061 4.504 4.527 -0.140 0.000 0.393 306 F C -1.259 174.583 175.800 0.070 0.000 1.037 306 F CA -1.798 56.190 58.000 -0.019 0.000 1.195 306 F CB -0.483 38.501 39.000 -0.026 0.000 1.034 306 F HN 0.432 nan 8.300 nan 0.000 0.552 307 P HA -0.194 nan 4.420 nan 0.000 0.216 307 P C 1.242 178.613 177.300 0.118 0.000 1.153 307 P CA 1.926 65.091 63.100 0.108 0.000 0.858 307 P CB 0.158 31.907 31.700 0.082 0.000 0.789 308 K N -0.727 119.795 120.400 0.203 0.000 2.097 308 K HA -0.016 4.223 4.320 -0.135 0.000 0.205 308 K C 2.138 178.829 176.600 0.152 0.000 1.050 308 K CA 1.330 57.779 56.287 0.270 0.000 0.938 308 K CB -0.534 32.190 32.500 0.372 0.000 0.718 308 K HN 0.042 nan 8.250 nan 0.000 0.442 309 A N 1.563 124.371 122.820 -0.020 0.000 1.930 309 A HA -0.154 4.085 4.320 -0.135 0.000 0.217 309 A C 2.093 179.679 177.584 0.004 0.000 1.175 309 A CA 1.223 52.998 52.037 -0.437 0.000 0.627 309 A CB -0.401 18.334 19.000 -0.442 0.000 0.815 309 A HN 0.212 nan 8.150 nan 0.000 0.443 310 R N -0.120 120.433 120.500 0.088 0.000 2.083 310 R HA -0.226 4.033 4.340 -0.135 0.000 0.237 310 R C 1.888 177.991 176.300 -0.327 0.000 1.137 310 R CA 2.149 57.967 56.100 -0.471 0.000 0.951 310 R CB -0.494 29.351 30.300 -0.759 0.000 0.851 310 R HN 0.563 nan 8.270 nan 0.000 0.434 311 D N -0.225 120.104 120.400 -0.119 0.000 2.104 311 D HA -0.200 4.359 4.640 -0.135 0.000 0.194 311 D C 1.897 178.208 176.300 0.019 0.000 0.994 311 D CA 1.183 55.192 54.000 0.015 0.000 0.830 311 D CB -0.022 40.879 40.800 0.169 0.000 0.959 311 D HN 0.204 nan 8.370 nan 0.000 0.452 312 L N -0.008 121.120 121.223 -0.157 0.000 2.017 312 L HA -0.090 4.169 4.340 -0.135 0.000 0.208 312 L C 2.200 178.994 176.870 -0.126 0.000 1.073 312 L CA 1.394 55.994 54.840 -0.399 0.000 0.745 312 L CB -0.680 40.974 42.059 -0.675 0.000 0.894 312 L HN 0.049 nan 8.230 nan 0.000 0.432 313 V N -0.077 119.823 119.914 -0.023 0.000 2.343 313 V HA -0.291 3.748 4.120 -0.135 0.000 0.247 313 V C 2.511 178.690 176.094 0.143 0.000 1.051 313 V CA 2.041 64.405 62.300 0.107 0.000 1.036 313 V CB -0.729 31.294 31.823 0.333 0.000 0.654 313 V HN 0.516 nan 8.190 nan 0.000 0.451 314 E N -0.171 120.146 120.200 0.195 0.000 2.204 314 E HA -0.208 4.061 4.350 -0.135 0.000 0.195 314 E C 2.095 178.769 176.600 0.124 0.000 0.990 314 E CA 0.936 57.459 56.400 0.206 0.000 0.821 314 E CB -0.104 29.686 29.700 0.151 0.000 0.750 314 E HN 0.575 nan 8.360 nan 0.000 0.477 315 K N -0.035 120.414 120.400 0.082 0.000 2.418 315 K HA 0.055 4.294 4.320 -0.135 0.000 0.195 315 K C 1.685 178.324 176.600 0.065 0.000 1.035 315 K CA 0.286 56.620 56.287 0.079 0.000 1.003 315 K CB 0.382 32.937 32.500 0.092 0.000 0.793 315 K HN 0.099 nan 8.250 nan 0.000 0.494 316 L N 0.010 121.253 121.223 0.034 0.000 2.388 316 L HA 0.114 4.373 4.340 -0.135 0.000 0.209 316 L C 0.811 177.663 176.870 -0.030 0.000 1.061 316 L CA 0.127 54.978 54.840 0.017 0.000 0.834 316 L CB 0.256 42.307 42.059 -0.014 0.000 1.029 316 L HN 0.034 nan 8.230 nan 0.000 0.473 317 L N 2.048 123.182 121.223 -0.149 0.000 2.437 317 L HA 0.180 4.439 4.340 -0.135 0.000 0.243 317 L C -0.869 176.041 176.870 0.066 0.000 1.346 317 L CA -0.278 54.331 54.840 -0.385 0.000 1.233 317 L CB -0.186 41.504 42.059 -0.615 0.000 1.436 317 L HN -0.050 nan 8.230 nan 0.000 0.416 318 V N 1.521 121.599 119.914 0.274 0.000 2.448 318 V HA 0.194 4.233 4.120 -0.135 0.000 0.295 318 V C 1.203 177.525 176.094 0.380 0.000 1.025 318 V CA -0.569 61.905 62.300 0.290 0.000 0.859 318 V CB 2.302 34.234 31.823 0.181 0.000 0.988 318 V HN 0.501 nan 8.190 nan 0.000 0.431 319 L N 1.284 122.671 121.223 0.272 0.000 2.042 319 L HA -0.058 4.201 4.340 -0.135 0.000 0.210 319 L C 1.244 178.139 176.870 0.041 0.000 1.076 319 L CA 1.311 56.224 54.840 0.122 0.000 0.749 319 L CB -0.081 42.014 42.059 0.060 0.000 0.893 319 L HN 0.717 nan 8.230 nan 0.000 0.432 320 D N 0.372 120.809 120.400 0.061 0.000 2.338 320 D HA 0.133 4.693 4.640 -0.135 0.000 0.255 320 D C 0.913 177.242 176.300 0.049 0.000 1.237 320 D CA 0.400 54.419 54.000 0.031 0.000 0.883 320 D CB 1.727 42.546 40.800 0.032 0.000 1.087 320 D HN 0.133 nan 8.370 nan 0.000 0.485 321 A N 3.105 125.936 122.820 0.018 0.000 2.070 321 A HA -0.156 4.083 4.320 -0.135 0.000 0.220 321 A C 1.912 179.514 177.584 0.030 0.000 1.159 321 A CA 1.875 53.930 52.037 0.029 0.000 0.656 321 A CB -0.585 18.408 19.000 -0.011 0.000 0.800 321 A HN 0.660 nan 8.150 nan 0.000 0.453 322 T N -3.834 110.730 114.554 0.018 0.000 3.148 322 T HA 0.138 4.407 4.350 -0.135 0.000 0.253 322 T C 1.034 175.748 174.700 0.024 0.000 1.134 322 T CA 0.623 62.730 62.100 0.013 0.000 1.051 322 T CB 0.001 68.871 68.868 0.004 0.000 0.959 322 T HN 0.284 nan 8.240 nan 0.000 0.525 323 K N 0.812 121.237 120.400 0.042 0.000 2.413 323 K HA 0.273 4.512 4.320 -0.135 0.000 0.204 323 K C 0.258 176.897 176.600 0.064 0.000 1.041 323 K CA -0.190 56.127 56.287 0.050 0.000 1.082 323 K CB 0.885 33.418 32.500 0.056 0.000 0.871 323 K HN 0.404 nan 8.250 nan 0.000 0.535 324 R N 1.144 121.684 120.500 0.067 0.000 2.340 324 R HA 0.165 4.424 4.340 -0.135 0.000 0.300 324 R C -0.036 176.286 176.300 0.037 0.000 1.069 324 R CA -0.738 55.407 56.100 0.074 0.000 0.984 324 R CB 0.513 30.876 30.300 0.105 0.000 1.003 324 R HN -0.098 nan 8.270 nan 0.000 0.459 325 L N 2.426 123.675 121.223 0.043 0.000 2.559 325 L HA 0.084 4.343 4.340 -0.135 0.000 0.274 325 L C 1.206 178.048 176.870 -0.047 0.000 1.205 325 L CA 1.943 56.800 54.840 0.027 0.000 0.907 325 L CB 0.560 42.665 42.059 0.076 0.000 1.153 325 L HN 0.961 nan 8.230 nan 0.000 0.490 326 G N 2.095 110.818 108.800 -0.128 0.000 2.254 326 G HA2 -0.275 3.604 3.960 -0.135 0.000 0.225 326 G HA3 -0.275 3.604 3.960 -0.135 0.000 0.225 326 G C 0.490 175.177 174.900 -0.356 0.000 1.003 326 G CA 0.000 44.869 45.100 -0.385 0.000 0.622 326 G HN 1.158 nan 8.290 nan 0.000 0.507 327 C N 0.741 119.953 119.300 -0.147 0.000 2.656 327 C HA 0.706 5.085 4.460 -0.135 0.000 0.391 327 C C 1.885 176.844 174.990 -0.052 0.000 1.300 327 C CA 0.546 59.516 59.018 -0.079 0.000 2.302 327 C CB 0.795 28.519 27.740 -0.025 0.000 2.655 327 C HN 0.558 nan 8.230 nan 0.000 0.656 328 E N 0.771 120.956 120.200 -0.026 0.000 2.070 328 E HA -0.238 4.031 4.350 -0.135 0.000 0.197 328 E C 1.836 178.433 176.600 -0.006 0.000 1.004 328 E CA 2.314 58.710 56.400 -0.007 0.000 0.805 328 E CB -0.119 29.577 29.700 -0.006 0.000 0.744 328 E HN 0.815 nan 8.360 nan 0.000 0.451 329 E N -0.161 120.035 120.200 -0.007 0.000 2.338 329 E HA -0.065 4.204 4.350 -0.135 0.000 0.197 329 E C 1.216 177.817 176.600 0.002 0.000 1.007 329 E CA 0.685 57.084 56.400 -0.002 0.000 0.849 329 E CB 0.148 29.848 29.700 -0.001 0.000 0.774 329 E HN 0.174 nan 8.360 nan 0.000 0.506 330 M N -0.017 119.582 119.600 -0.002 0.000 2.475 330 M HA 0.150 4.549 4.480 -0.135 0.000 0.261 330 M C -0.486 175.815 176.300 0.001 0.000 1.177 330 M CA 0.373 55.675 55.300 0.003 0.000 0.979 330 M CB -0.287 32.316 32.600 0.005 0.000 1.482 330 M HN 0.062 nan 8.290 nan 0.000 0.484 331 E N -0.315 119.886 120.200 0.001 0.000 3.303 331 E HA -0.136 4.133 4.350 -0.135 0.000 0.302 331 E C 0.776 177.379 176.600 0.005 0.000 0.902 331 E CA 0.164 56.568 56.400 0.006 0.000 1.042 331 E CB -2.044 27.664 29.700 0.012 0.000 1.528 331 E HN 0.717 nan 8.360 nan 0.000 0.424 332 G N -0.373 108.418 108.800 -0.014 0.000 2.598 332 G HA2 -0.391 3.488 3.960 -0.135 0.000 0.244 332 G HA3 -0.391 3.488 3.960 -0.135 0.000 0.244 332 G C 0.239 175.095 174.900 -0.073 0.000 1.302 332 G CA 0.302 45.394 45.100 -0.014 0.000 0.903 332 G HN 0.156 nan 8.290 nan 0.000 0.575 333 Y N 1.626 121.918 120.300 -0.014 0.000 2.352 333 Y HA 0.085 4.546 4.550 -0.147 0.000 0.292 333 Y C 3.042 178.870 175.900 -0.119 0.000 1.136 333 Y CA 2.161 60.221 58.100 -0.066 0.000 1.227 333 Y CB -0.505 37.896 38.460 -0.099 0.000 0.991 333 Y HN 0.724 nan 8.280 nan 0.000 0.545 334 G N 0.964 109.780 108.800 0.027 0.000 2.514 334 G HA2 -0.256 3.623 3.960 -0.135 0.000 0.217 334 G HA3 -0.256 3.623 3.960 -0.135 0.000 0.217 334 G C -0.571 174.324 174.900 -0.009 0.000 1.198 334 G CA 1.037 46.122 45.100 -0.026 0.000 0.780 334 G HN 0.282 nan 8.290 nan 0.000 0.565 335 P HA -0.031 nan 4.420 nan 0.000 0.220 335 P C 1.927 179.301 177.300 0.123 0.000 1.148 335 P CA 0.442 63.581 63.100 0.064 0.000 0.803 335 P CB -0.040 31.692 31.700 0.053 0.000 0.782 336 L N 0.210 121.477 121.223 0.074 0.000 2.023 336 L HA -0.050 4.209 4.340 -0.135 0.000 0.205 336 L C 1.898 178.896 176.870 0.214 0.000 1.073 336 L CA 2.018 56.949 54.840 0.152 0.000 0.745 336 L CB -1.159 40.908 42.059 0.014 0.000 0.900 336 L HN -0.234 nan 8.230 nan 0.000 0.435 337 K N -0.275 120.065 120.400 -0.099 0.000 2.209 337 K HA 0.001 4.240 4.320 -0.135 0.000 0.204 337 K C 1.722 178.405 176.600 0.139 0.000 1.048 337 K CA 1.058 57.092 56.287 -0.422 0.000 0.940 337 K CB -0.284 31.496 32.500 -1.200 0.000 0.729 337 K HN 0.463 nan 8.250 nan 0.000 0.451 338 A N 0.816 123.742 122.820 0.177 0.000 2.251 338 A HA -0.038 4.202 4.320 -0.135 0.000 0.209 338 A C 0.296 178.068 177.584 0.314 0.000 1.187 338 A CA -0.165 52.015 52.037 0.238 0.000 0.823 338 A CB -0.427 18.646 19.000 0.123 0.000 0.846 338 A HN 0.259 nan 8.150 nan 0.000 0.486 339 H N 0.902 120.200 119.070 0.380 0.000 2.897 339 H HA 0.067 4.545 4.556 -0.130 0.000 0.347 339 H C -1.770 173.730 175.328 0.287 0.000 1.068 339 H CA -1.024 55.218 56.048 0.324 0.000 1.426 339 H CB 1.057 31.039 29.762 0.366 0.000 1.410 339 H HN 0.015 nan 8.280 nan 0.000 0.597 340 P HA -0.190 nan 4.420 nan 0.000 0.218 340 P C 1.399 178.798 177.300 0.165 0.000 1.146 340 P CA 0.941 64.040 63.100 -0.003 0.000 0.813 340 P CB -0.221 31.407 31.700 -0.121 0.000 0.778 341 F N -0.388 119.713 119.950 0.251 0.000 2.202 341 F HA -0.129 4.313 4.527 -0.141 0.000 0.301 341 F C 1.267 176.944 175.800 -0.204 0.000 1.082 341 F CA 1.275 59.244 58.000 -0.051 0.000 1.313 341 F CB -0.667 38.161 39.000 -0.288 0.000 1.024 341 F HN -0.194 nan 8.300 nan 0.000 0.495 342 F N 0.963 121.002 119.950 0.149 0.000 2.663 342 F HA 0.189 4.630 4.527 -0.143 0.000 0.299 342 F C 0.789 176.594 175.800 0.008 0.000 1.143 342 F CA -0.467 57.551 58.000 0.031 0.000 1.387 342 F CB -1.314 37.922 39.000 0.395 0.000 1.019 342 F HN -0.110 nan 8.300 nan 0.000 0.523 343 E N 0.842 121.085 120.200 0.071 0.000 2.415 343 E HA 0.123 4.393 4.350 -0.135 0.000 0.263 343 E C 1.167 177.763 176.600 -0.006 0.000 0.995 343 E CA 1.020 57.451 56.400 0.051 0.000 0.915 343 E CB 0.382 30.089 29.700 0.010 0.000 0.951 343 E HN 0.359 nan 8.360 nan 0.000 0.449 344 S N 0.764 116.473 115.700 0.016 0.000 2.765 344 S HA -0.180 4.209 4.470 -0.135 0.000 0.266 344 S C 0.129 174.699 174.600 -0.051 0.000 1.302 344 S CA 0.684 58.874 58.200 -0.017 0.000 1.274 344 S CB -2.170 61.002 63.200 -0.047 0.000 1.559 344 S HN 0.301 nan 8.310 nan 0.000 0.658 345 V N 3.472 123.335 119.914 -0.085 0.000 2.572 345 V HA 0.493 4.532 4.120 -0.135 0.000 0.291 345 V C 1.243 177.197 176.094 -0.233 0.000 1.039 345 V CA 0.677 62.804 62.300 -0.289 0.000 1.055 345 V CB 1.046 32.461 31.823 -0.680 0.000 0.969 345 V HN 0.797 nan 8.190 nan 0.000 0.482 346 T N 1.460 115.897 114.554 -0.196 0.000 3.016 346 T HA 0.213 4.483 4.350 -0.135 0.000 0.335 346 T C 0.448 175.121 174.700 -0.045 0.000 1.176 346 T CA -0.541 61.533 62.100 -0.043 0.000 0.987 346 T CB -0.079 68.788 68.868 -0.002 0.000 1.073 346 T HN 0.610 nan 8.240 nan 0.000 0.547 347 W N 1.338 122.654 121.300 0.027 0.000 2.392 347 W HA -0.005 4.565 4.660 -0.150 0.000 0.279 347 W C 1.932 178.477 176.519 0.044 0.000 1.225 347 W CA 0.415 57.771 57.345 0.018 0.000 1.233 347 W CB -0.035 29.422 29.460 -0.004 0.000 1.122 347 W HN 0.570 nan 8.180 nan 0.000 0.561 348 E N -0.114 120.236 120.200 0.250 0.000 2.285 348 E HA -0.100 4.169 4.350 -0.135 0.000 0.194 348 E C 1.203 177.911 176.600 0.179 0.000 0.997 348 E CA 0.960 57.468 56.400 0.179 0.000 0.845 348 E CB -0.642 29.138 29.700 0.133 0.000 0.782 348 E HN 0.501 nan 8.360 nan 0.000 0.491 349 N N 0.240 119.027 118.700 0.144 0.000 2.299 349 N HA 0.047 4.706 4.740 -0.135 0.000 0.246 349 N C 1.220 176.783 175.510 0.089 0.000 1.254 349 N CA -0.082 53.019 53.050 0.084 0.000 0.879 349 N CB -0.234 38.248 38.487 -0.008 0.000 1.214 349 N HN 0.061 nan 8.380 nan 0.000 0.510 350 L N 1.072 122.416 121.223 0.202 0.000 2.081 350 L HA -0.231 4.028 4.340 -0.135 0.000 0.212 350 L C 2.668 179.754 176.870 0.360 0.000 1.080 350 L CA 1.690 56.670 54.840 0.233 0.000 0.754 350 L CB -0.660 41.491 42.059 0.154 0.000 0.893 350 L HN 0.386 nan 8.230 nan 0.000 0.433 351 H N -0.499 118.614 119.070 0.071 0.000 2.491 351 H HA -0.124 4.351 4.556 -0.135 0.000 0.290 351 H C 1.551 176.716 175.328 -0.272 0.000 1.050 351 H CA 1.147 57.051 56.048 -0.241 0.000 1.309 351 H CB -0.335 29.122 29.762 -0.509 0.000 1.392 351 H HN 0.519 nan 8.280 nan 0.000 0.554 352 Q N 0.398 119.903 119.800 -0.492 0.000 2.396 352 Q HA 0.116 4.375 4.340 -0.135 0.000 0.209 352 Q C 0.335 176.305 176.000 -0.049 0.000 0.906 352 Q CA -0.169 55.437 55.803 -0.328 0.000 0.927 352 Q CB 0.713 29.195 28.738 -0.427 0.000 1.069 352 Q HN 0.541 nan 8.270 nan 0.000 0.523 353 Q N 0.896 120.749 119.800 0.089 0.000 2.354 353 Q HA 0.137 4.396 4.340 -0.135 0.000 0.244 353 Q C -0.570 175.495 176.000 0.108 0.000 0.969 353 Q CA 0.177 56.044 55.803 0.107 0.000 0.885 353 Q CB 0.985 29.833 28.738 0.183 0.000 1.241 353 Q HN -0.020 nan 8.270 nan 0.000 0.461 354 T N 4.091 118.606 114.554 -0.065 0.000 2.737 354 T HA 0.225 4.494 4.350 -0.135 0.000 0.296 354 T C -2.248 172.191 174.700 -0.436 0.000 0.922 354 T CA -1.296 60.707 62.100 -0.162 0.000 1.079 354 T CB 0.305 69.085 68.868 -0.148 0.000 0.892 354 T HN 0.336 nan 8.240 nan 0.000 0.514 355 P HA 0.150 nan 4.420 nan 0.000 0.266 355 P C -2.274 174.572 177.300 -0.758 0.000 1.195 355 P CA -1.149 61.270 63.100 -1.134 0.000 0.768 355 P CB -0.336 30.915 31.700 -0.749 0.000 0.838 356 P HA 0.107 nan 4.420 nan 0.000 0.271 356 P C -0.472 176.642 177.300 -0.310 0.000 1.216 356 P CA 0.043 62.882 63.100 -0.436 0.000 0.771 356 P CB 0.691 32.170 31.700 -0.369 0.000 0.864 357 K N 2.323 122.577 120.400 -0.244 0.000 2.368 357 K HA 0.142 4.381 4.320 -0.135 0.000 0.282 357 K C 1.514 177.971 176.600 -0.239 0.000 1.035 357 K CA -0.343 55.813 56.287 -0.219 0.000 0.973 357 K CB 0.435 32.834 32.500 -0.170 0.000 0.957 357 K HN 0.421 nan 8.250 nan 0.000 0.474 358 L N 1.551 122.584 121.223 -0.317 0.000 2.201 358 L HA -0.116 4.143 4.340 -0.135 0.000 0.212 358 L C 1.119 177.838 176.870 -0.252 0.000 1.105 358 L CA 0.934 55.532 54.840 -0.402 0.000 0.775 358 L CB -0.593 41.070 42.059 -0.659 0.000 0.913 358 L HN 0.792 nan 8.230 nan 0.000 0.440 359 T N -4.433 110.014 114.554 -0.179 0.000 2.840 359 T HA 0.686 4.955 4.350 -0.135 0.000 0.317 359 T C -0.456 174.190 174.700 -0.091 0.000 1.401 359 T CA -0.489 61.548 62.100 -0.106 0.000 1.028 359 T CB 1.911 70.742 68.868 -0.062 0.000 1.317 359 T HN 0.015 nan 8.240 nan 0.000 0.495 360 A N 0.000 122.779 122.820 -0.068 0.000 2.254 360 A HA 0.000 4.239 4.320 -0.135 0.000 0.244 360 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 360 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486