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 2isj_1_F DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.840 54.840 0.001 0.000 0.813 9 L CB 0.000 42.059 42.059 0.000 0.000 0.961 10 T N 1.217 115.776 114.554 0.008 0.000 2.769 10 T HA 0.688 5.039 4.350 0.002 0.000 0.306 10 T C -1.000 173.709 174.700 0.015 0.000 1.400 10 T CA 0.258 62.364 62.100 0.010 0.000 1.007 10 T CB 1.621 70.495 68.868 0.011 0.000 1.392 10 T HN 0.793 nan 8.240 nan 0.000 0.500 11 A N 1.593 124.422 122.820 0.015 0.000 2.567 11 A HA 0.522 4.843 4.320 0.002 0.000 0.240 11 A C 0.766 178.366 177.584 0.027 0.000 1.053 11 A CA 0.461 52.509 52.037 0.019 0.000 0.755 11 A CB -0.604 18.406 19.000 0.017 0.000 0.978 11 A HN 1.248 nan 8.150 nan 0.000 0.507 12 A N 3.515 126.356 122.820 0.034 0.000 2.396 12 A HA 0.525 4.846 4.320 0.002 0.000 0.279 12 A C 1.036 178.661 177.584 0.069 0.000 1.165 12 A CA 0.230 52.298 52.037 0.052 0.000 0.824 12 A CB -0.470 18.560 19.000 0.050 0.000 1.100 12 A HN 1.776 nan 8.150 nan 0.000 0.516 13 G N 1.425 110.272 108.800 0.078 0.000 2.484 13 G HA2 0.511 4.472 3.960 0.002 0.000 0.235 13 G HA3 0.511 4.472 3.960 0.002 0.000 0.235 13 G C 0.288 175.276 174.900 0.148 0.000 1.282 13 G CA 0.378 45.522 45.100 0.073 0.000 0.857 13 G HN 1.464 nan 8.290 nan 0.000 0.571 14 A N 1.360 124.251 122.820 0.118 0.000 2.312 14 A HA 0.707 5.028 4.320 0.002 0.000 0.326 14 A C -0.827 176.885 177.584 0.214 0.000 1.172 14 A CA -0.652 51.500 52.037 0.193 0.000 0.821 14 A CB 0.739 19.806 19.000 0.112 0.000 1.166 14 A HN 0.501 nan 8.150 nan 0.000 0.493 15 F N 2.247 122.207 119.950 0.018 0.000 2.421 15 F HA 0.316 4.844 4.527 0.002 0.000 0.358 15 F C 1.525 177.341 175.800 0.027 0.000 1.115 15 F CA -0.119 57.894 58.000 0.021 0.000 1.160 15 F CB 1.037 40.052 39.000 0.025 0.000 1.123 15 F HN 0.666 nan 8.300 nan 0.000 0.508 16 S N 1.246 117.009 115.700 0.105 0.000 2.598 16 S HA -0.012 4.459 4.470 0.002 0.000 0.256 16 S C 1.642 176.307 174.600 0.108 0.000 1.350 16 S CA -0.022 58.225 58.200 0.078 0.000 0.984 16 S CB 0.859 64.075 63.200 0.026 0.000 0.930 16 S HN 0.647 nan 8.310 nan 0.000 0.577 17 S N 0.305 116.051 115.700 0.077 0.000 2.382 17 S HA -0.156 4.315 4.470 0.002 0.000 0.228 17 S C 1.231 175.880 174.600 0.081 0.000 1.027 17 S CA 1.853 60.098 58.200 0.075 0.000 0.991 17 S CB -1.082 62.146 63.200 0.046 0.000 0.823 17 S HN 0.779 nan 8.310 nan 0.000 0.469 18 D N 0.766 121.203 120.400 0.063 0.000 2.097 18 D HA -0.023 4.618 4.640 0.002 0.000 0.197 18 D C 2.179 178.528 176.300 0.082 0.000 0.984 18 D CA 1.228 55.263 54.000 0.057 0.000 0.826 18 D CB -0.192 40.627 40.800 0.031 0.000 0.973 18 D HN 0.536 nan 8.370 nan 0.000 0.460 19 E N 0.145 120.395 120.200 0.082 0.000 2.085 19 E HA -0.219 4.132 4.350 0.002 0.000 0.194 19 E C 2.124 178.870 176.600 0.243 0.000 0.994 19 E CA 0.689 57.156 56.400 0.112 0.000 0.801 19 E CB -0.002 29.706 29.700 0.014 0.000 0.743 19 E HN 0.114 nan 8.360 nan 0.000 0.453 20 R N 0.606 121.266 120.500 0.266 0.000 2.081 20 R HA -0.114 4.227 4.340 0.002 0.000 0.235 20 R C 2.164 178.644 176.300 0.300 0.000 1.131 20 R CA 1.347 57.619 56.100 0.286 0.000 0.960 20 R CB -0.174 30.279 30.300 0.254 0.000 0.856 20 R HN 0.129 nan 8.270 nan 0.000 0.436 21 A N 0.139 123.089 122.820 0.216 0.000 2.067 21 A HA 0.013 4.334 4.320 0.002 0.000 0.219 21 A C 2.185 179.872 177.584 0.171 0.000 1.158 21 A CA 1.327 53.479 52.037 0.192 0.000 0.661 21 A CB -0.475 18.587 19.000 0.103 0.000 0.801 21 A HN 0.528 nan 8.150 nan 0.000 0.452 22 A N -0.532 122.374 122.820 0.143 0.000 1.897 22 A HA 0.071 4.392 4.320 0.002 0.000 0.215 22 A C 2.143 179.785 177.584 0.095 0.000 1.181 22 A CA 1.538 53.639 52.037 0.106 0.000 0.620 22 A CB -0.741 18.314 19.000 0.091 0.000 0.821 22 A HN 0.334 nan 8.150 nan 0.000 0.443 23 V N -1.483 118.486 119.914 0.091 0.000 2.427 23 V HA -0.264 3.857 4.120 0.002 0.000 0.248 23 V C 2.313 178.349 176.094 -0.096 0.000 1.051 23 V CA 1.818 64.107 62.300 -0.020 0.000 1.048 23 V CB -1.019 30.743 31.823 -0.102 0.000 0.666 23 V HN 0.670 nan 8.190 nan 0.000 0.456 24 Y N -0.117 120.196 120.300 0.022 0.000 2.314 24 Y HA -0.102 4.449 4.550 0.002 0.000 0.293 24 Y C 2.733 178.637 175.900 0.007 0.000 1.129 24 Y CA 1.556 59.659 58.100 0.005 0.000 1.201 24 Y CB -0.158 38.304 38.460 0.003 0.000 0.999 24 Y HN 0.042 nan 8.280 nan 0.000 0.541 25 R N 0.250 120.846 120.500 0.161 0.000 2.096 25 R HA -0.180 4.161 4.340 0.002 0.000 0.235 25 R C 2.306 178.645 176.300 0.066 0.000 1.127 25 R CA 1.172 57.333 56.100 0.101 0.000 0.968 25 R CB -0.344 30.005 30.300 0.083 0.000 0.861 25 R HN 0.332 nan 8.270 nan 0.000 0.440 26 A N 1.012 123.862 122.820 0.049 0.000 1.873 26 A HA -0.129 4.192 4.320 0.002 0.000 0.215 26 A C 2.131 179.718 177.584 0.004 0.000 1.186 26 A CA 1.265 53.321 52.037 0.032 0.000 0.616 26 A CB -0.473 18.543 19.000 0.026 0.000 0.823 26 A HN 0.316 nan 8.150 nan 0.000 0.442 27 I N -0.208 120.351 120.570 -0.018 0.000 2.208 27 I HA -0.273 3.898 4.170 0.002 0.000 0.245 27 I C 2.332 178.434 176.117 -0.025 0.000 1.097 27 I CA 1.791 63.063 61.300 -0.046 0.000 1.363 27 I CB -0.382 37.575 38.000 -0.071 0.000 1.051 27 I HN 0.449 nan 8.210 nan 0.000 0.413 28 E N -0.313 119.903 120.200 0.027 0.000 2.299 28 E HA -0.104 4.247 4.350 0.002 0.000 0.193 28 E C 1.866 178.477 176.600 0.018 0.000 0.998 28 E CA 1.466 57.883 56.400 0.030 0.000 0.851 28 E CB 0.029 29.768 29.700 0.065 0.000 0.795 28 E HN 0.586 nan 8.360 nan 0.000 0.492 29 T N -0.731 113.837 114.554 0.023 0.000 2.990 29 T HA 0.053 4.404 4.350 0.002 0.000 0.250 29 T C 0.948 175.669 174.700 0.035 0.000 1.041 29 T CA -0.546 61.574 62.100 0.032 0.000 1.010 29 T CB -0.169 68.726 68.868 0.044 0.000 1.003 29 T HN 0.028 nan 8.240 nan 0.000 0.499 30 R N 1.580 122.087 120.500 0.011 0.000 2.698 30 R HA 0.392 4.733 4.340 0.002 0.000 0.266 30 R C -0.235 176.076 176.300 0.018 0.000 1.026 30 R CA -0.209 55.908 56.100 0.027 0.000 1.102 30 R CB 0.301 30.562 30.300 -0.066 0.000 0.978 30 R HN 0.093 nan 8.270 nan 0.000 0.436 31 R N 1.385 121.972 120.500 0.147 0.000 2.771 31 R HA 0.148 4.489 4.340 0.002 0.000 0.274 31 R C -1.326 175.207 176.300 0.388 0.000 0.987 31 R CA -1.108 55.096 56.100 0.172 0.000 0.908 31 R CB 1.888 32.285 30.300 0.162 0.000 1.213 31 R HN 0.851 nan 8.270 nan 0.000 0.468 32 D N 1.249 121.876 120.400 0.378 0.000 2.352 32 D HA 0.176 4.817 4.640 0.002 0.000 0.245 32 D C -0.473 175.984 176.300 0.262 0.000 1.224 32 D CA -0.168 54.168 54.000 0.560 0.000 0.879 32 D CB 0.780 41.881 40.800 0.501 0.000 1.057 32 D HN 0.047 nan 8.370 nan 0.000 0.491 33 V N 4.923 124.942 119.914 0.175 0.000 2.607 33 V HA 0.363 4.484 4.120 0.002 0.000 0.289 33 V C 1.036 177.025 176.094 -0.175 0.000 1.053 33 V CA -0.135 62.101 62.300 -0.107 0.000 0.996 33 V CB 1.538 33.126 31.823 -0.391 0.000 0.995 33 V HN 0.646 nan 8.190 nan 0.000 0.476 34 R N 1.566 121.933 120.500 -0.222 0.000 2.622 34 R HA 0.204 4.545 4.340 0.002 0.000 0.180 34 R C 0.657 176.908 176.300 -0.082 0.000 0.813 34 R CA 0.025 56.092 56.100 -0.056 0.000 1.049 34 R CB 0.141 30.440 30.300 -0.002 0.000 1.438 34 R HN 0.691 nan 8.270 nan 0.000 0.636 35 D N -0.148 120.178 120.400 -0.123 0.000 2.501 35 D HA 0.107 4.748 4.640 0.002 0.000 0.224 35 D C -0.044 176.204 176.300 -0.086 0.000 1.202 35 D CA 0.234 54.205 54.000 -0.048 0.000 0.829 35 D CB 0.607 41.413 40.800 0.010 0.000 1.023 35 D HN 0.007 nan 8.370 nan 0.000 0.499 36 E N -0.877 119.178 120.200 -0.241 0.000 2.583 36 E HA 0.202 4.553 4.350 0.002 0.000 0.213 36 E C -0.385 176.149 176.600 -0.110 0.000 0.989 36 E CA -0.308 55.998 56.400 -0.157 0.000 0.991 36 E CB 0.134 29.744 29.700 -0.151 0.000 1.040 36 E HN 0.143 nan 8.360 nan 0.000 0.481 37 F N 1.072 121.045 119.950 0.039 0.000 2.602 37 F HA 0.058 4.586 4.527 0.002 0.000 0.367 37 F C 0.816 176.640 175.800 0.040 0.000 1.126 37 F CA 0.078 58.099 58.000 0.034 0.000 1.321 37 F CB 0.167 39.177 39.000 0.016 0.000 1.094 37 F HN -0.098 nan 8.300 nan 0.000 0.594 38 L N 5.335 126.723 121.223 0.274 0.000 2.360 38 L HA 0.325 4.666 4.340 0.002 0.000 0.271 38 L C -1.299 175.665 176.870 0.157 0.000 1.057 38 L CA -1.717 53.234 54.840 0.185 0.000 0.803 38 L CB 1.493 43.670 42.059 0.198 0.000 1.207 38 L HN 0.413 nan 8.230 nan 0.000 0.445 39 P HA -0.017 nan 4.420 nan 0.000 0.241 39 P C -0.271 177.074 177.300 0.075 0.000 1.191 39 P CA 0.258 63.400 63.100 0.071 0.000 0.771 39 P CB 0.253 31.981 31.700 0.048 0.000 0.929 40 E N 2.048 122.325 120.200 0.128 0.000 2.265 40 E HA 0.181 4.532 4.350 0.002 0.000 0.272 40 E C -2.173 174.529 176.600 0.169 0.000 1.067 40 E CA -1.704 54.789 56.400 0.155 0.000 0.900 40 E CB -0.843 28.975 29.700 0.197 0.000 1.017 40 E HN 0.276 nan 8.360 nan 0.000 0.431 41 P HA -0.025 nan 4.420 nan 0.000 0.269 41 P C -0.811 176.523 177.300 0.057 0.000 1.217 41 P CA -0.338 62.778 63.100 0.027 0.000 0.783 41 P CB 0.502 32.210 31.700 0.012 0.000 0.898 42 L N 1.238 122.417 121.223 -0.074 0.000 2.350 42 L HA 0.254 4.595 4.340 0.002 0.000 0.275 42 L C 0.878 177.742 176.870 -0.011 0.000 1.099 42 L CA 0.210 54.987 54.840 -0.104 0.000 0.808 42 L CB 0.234 42.134 42.059 -0.265 0.000 1.149 42 L HN 0.404 nan 8.230 nan 0.000 0.442 43 S N 0.836 116.569 115.700 0.055 0.000 2.579 43 S HA 0.083 4.554 4.470 0.002 0.000 0.275 43 S C 0.954 175.548 174.600 -0.011 0.000 1.345 43 S CA -0.355 57.866 58.200 0.035 0.000 1.031 43 S CB 0.740 63.976 63.200 0.061 0.000 0.892 43 S HN 0.621 nan 8.310 nan 0.000 0.529 44 E N 0.878 121.067 120.200 -0.017 0.000 2.265 44 E HA -0.085 4.266 4.350 0.002 0.000 0.196 44 E C 1.414 177.992 176.600 -0.037 0.000 0.996 44 E CA 1.271 57.650 56.400 -0.036 0.000 0.832 44 E CB -0.149 29.534 29.700 -0.029 0.000 0.756 44 E HN 0.782 nan 8.360 nan 0.000 0.491 45 E N -0.568 119.620 120.200 -0.019 0.000 2.158 45 E HA -0.047 4.304 4.350 0.002 0.000 0.191 45 E C 1.683 178.270 176.600 -0.021 0.000 0.982 45 E CA 0.378 56.768 56.400 -0.016 0.000 0.823 45 E CB -0.243 29.456 29.700 -0.002 0.000 0.766 45 E HN 0.219 nan 8.360 nan 0.000 0.468 46 L N 0.370 121.585 121.223 -0.013 0.000 2.109 46 L HA 0.018 4.359 4.340 0.002 0.000 0.207 46 L C 1.779 178.606 176.870 -0.073 0.000 1.086 46 L CA 1.392 56.222 54.840 -0.017 0.000 0.760 46 L CB -0.185 41.887 42.059 0.021 0.000 0.910 46 L HN 0.093 nan 8.230 nan 0.000 0.437 47 I N -0.318 120.194 120.570 -0.098 0.000 2.252 47 I HA -0.233 3.938 4.170 0.002 0.000 0.245 47 I C 2.616 178.642 176.117 -0.151 0.000 1.102 47 I CA 1.046 62.258 61.300 -0.146 0.000 1.385 47 I CB -0.760 37.152 38.000 -0.146 0.000 1.064 47 I HN 0.326 nan 8.210 nan 0.000 0.414 48 A N 1.026 123.779 122.820 -0.111 0.000 1.908 48 A HA -0.222 4.099 4.320 0.002 0.000 0.218 48 A C 2.436 179.958 177.584 -0.102 0.000 1.181 48 A CA 1.562 53.536 52.037 -0.105 0.000 0.627 48 A CB -0.589 18.372 19.000 -0.064 0.000 0.818 48 A HN 0.315 nan 8.150 nan 0.000 0.445 49 R N -0.644 119.809 120.500 -0.079 0.000 2.073 49 R HA -0.070 4.271 4.340 0.002 0.000 0.234 49 R C 2.128 178.372 176.300 -0.093 0.000 1.134 49 R CA 1.556 57.618 56.100 -0.062 0.000 0.952 49 R CB -0.593 29.686 30.300 -0.035 0.000 0.850 49 R HN 0.551 nan 8.270 nan 0.000 0.433 50 L N 0.662 121.809 121.223 -0.128 0.000 2.046 50 L HA -0.191 4.150 4.340 0.002 0.000 0.208 50 L C 2.478 179.193 176.870 -0.259 0.000 1.077 50 L CA 1.194 55.934 54.840 -0.167 0.000 0.747 50 L CB -0.509 41.437 42.059 -0.188 0.000 0.896 50 L HN 0.200 nan 8.230 nan 0.000 0.432 51 L N -0.372 120.653 121.223 -0.329 0.000 2.056 51 L HA -0.113 4.228 4.340 0.002 0.000 0.207 51 L C 2.729 179.409 176.870 -0.317 0.000 1.078 51 L CA 1.318 55.847 54.840 -0.518 0.000 0.749 51 L CB -1.144 40.609 42.059 -0.509 0.000 0.901 51 L HN 0.310 nan 8.230 nan 0.000 0.433 52 G N -0.252 108.454 108.800 -0.157 0.000 2.459 52 G HA2 -0.297 3.664 3.960 0.002 0.000 0.217 52 G HA3 -0.297 3.664 3.960 0.002 0.000 0.217 52 G C 1.779 176.675 174.900 -0.006 0.000 1.183 52 G CA 0.891 45.974 45.100 -0.027 0.000 0.776 52 G HN 0.467 nan 8.290 nan 0.000 0.552 53 A N 1.150 123.937 122.820 -0.054 0.000 1.908 53 A HA 0.166 4.487 4.320 0.002 0.000 0.218 53 A C 2.812 180.352 177.584 -0.073 0.000 1.181 53 A CA 2.526 54.538 52.037 -0.041 0.000 0.627 53 A CB -0.808 18.165 19.000 -0.044 0.000 0.818 53 A HN 0.893 nan 8.150 nan 0.000 0.445 54 A N -1.566 121.159 122.820 -0.158 0.000 1.969 54 A HA -0.138 4.183 4.320 0.002 0.000 0.218 54 A C 2.005 179.400 177.584 -0.315 0.000 1.169 54 A CA 1.918 53.806 52.037 -0.250 0.000 0.635 54 A CB -0.752 18.050 19.000 -0.330 0.000 0.810 54 A HN 0.688 nan 8.150 nan 0.000 0.445 55 H N 0.023 118.962 119.070 -0.218 0.000 2.524 55 H HA 0.068 4.624 4.556 0.002 0.000 0.282 55 H C 1.515 176.965 175.328 0.204 0.000 1.016 55 H CA 1.274 57.358 56.048 0.059 0.000 1.270 55 H CB 0.059 29.941 29.762 0.200 0.000 1.394 55 H HN 0.467 nan 8.280 nan 0.000 0.568 56 Q N -0.140 119.708 119.800 0.080 0.000 2.320 56 Q HA 0.252 4.593 4.340 0.002 0.000 0.201 56 Q C 0.416 176.470 176.000 0.089 0.000 0.910 56 Q CA 0.276 56.128 55.803 0.082 0.000 0.946 56 Q CB 0.518 29.291 28.738 0.059 0.000 1.062 56 Q HN 0.400 nan 8.270 nan 0.000 0.503 57 A N 3.235 126.079 122.820 0.040 0.000 2.332 57 A HA 0.415 4.736 4.320 0.002 0.000 0.258 57 A C -1.960 175.810 177.584 0.310 0.000 1.087 57 A CA -1.066 51.011 52.037 0.067 0.000 0.802 57 A CB -0.095 18.817 19.000 -0.146 0.000 1.042 57 A HN -0.013 nan 8.150 nan 0.000 0.489 58 P HA 0.340 nan 4.420 nan 0.000 0.274 58 P C -0.600 176.957 177.300 0.428 0.000 1.256 58 P CA -0.040 63.235 63.100 0.291 0.000 0.795 58 P CB 1.065 32.870 31.700 0.176 0.000 1.038 59 S N -1.039 114.867 115.700 0.344 0.000 2.570 59 S HA 0.157 4.628 4.470 0.002 0.000 0.286 59 S C -0.659 174.047 174.600 0.177 0.000 1.143 59 S CA -0.962 57.397 58.200 0.263 0.000 0.921 59 S CB 0.678 63.929 63.200 0.085 0.000 1.108 59 S HN 0.360 nan 8.310 nan 0.000 0.456 60 V N 3.700 123.692 119.914 0.131 0.000 2.681 60 V HA 0.390 4.511 4.120 0.002 0.000 0.306 60 V C 1.619 177.760 176.094 0.079 0.000 1.077 60 V CA 2.192 64.551 62.300 0.099 0.000 1.224 60 V CB -0.074 31.796 31.823 0.077 0.000 0.879 60 V HN 2.486 nan 8.190 nan 0.000 0.494 61 G N 6.218 115.073 108.800 0.092 0.000 2.321 61 G HA2 -0.321 3.640 3.960 0.002 0.000 0.287 61 G HA3 -0.321 3.640 3.960 0.002 0.000 0.287 61 G C 0.409 175.402 174.900 0.155 0.000 1.018 61 G CA 0.567 45.723 45.100 0.093 0.000 0.855 61 G HN 2.041 nan 8.290 nan 0.000 0.507 62 F N -2.083 117.850 119.950 -0.028 0.000 3.056 62 F HA -0.299 4.229 4.527 0.002 0.000 0.266 62 F C 1.643 177.376 175.800 -0.111 0.000 0.957 62 F CA 1.388 59.358 58.000 -0.051 0.000 0.894 62 F CB -1.315 37.667 39.000 -0.029 0.000 0.832 62 F HN 0.492 nan 8.300 nan 0.000 0.745 63 M N 0.403 119.926 119.600 -0.127 0.000 2.159 63 M HA -0.193 4.288 4.480 0.002 0.000 0.263 63 M C 1.106 177.118 176.300 -0.479 0.000 1.063 63 M CA 2.475 57.622 55.300 -0.254 0.000 1.110 63 M CB -0.162 32.338 32.600 -0.167 0.000 1.374 63 M HN 0.458 nan 8.290 nan 0.000 0.411 64 Q N -0.320 119.064 119.800 -0.694 0.000 2.453 64 Q HA -0.172 4.169 4.340 0.002 0.000 0.330 64 Q C -1.855 173.495 176.000 -1.084 0.000 1.417 64 Q CA 0.239 55.276 55.803 -1.276 0.000 0.902 64 Q CB -1.456 26.733 28.738 -0.915 0.000 1.154 64 Q HN 0.477 nan 8.270 nan 0.000 0.395 65 P HA -0.138 nan 4.420 nan 0.000 0.237 65 P C -0.032 177.094 177.300 -0.290 0.000 1.178 65 P CA 0.866 63.727 63.100 -0.399 0.000 0.766 65 P CB -0.112 31.468 31.700 -0.200 0.000 0.876 66 W N 1.321 122.542 121.300 -0.132 0.000 2.184 66 W HA 0.540 5.201 4.660 0.002 0.000 0.338 66 W C -0.427 175.818 176.519 -0.457 0.000 1.257 66 W CA -0.742 56.415 57.345 -0.314 0.000 1.243 66 W CB -0.728 28.502 29.460 -0.384 0.000 1.122 66 W HN -0.237 nan 8.180 nan 0.000 0.585 67 N N 0.267 118.738 118.700 -0.381 0.000 2.416 67 N HA 0.653 5.394 4.740 0.002 0.000 0.276 67 N C -2.017 173.055 175.510 -0.729 0.000 1.261 67 N CA -0.763 52.045 53.050 -0.404 0.000 0.790 67 N CB 1.760 40.141 38.487 -0.177 0.000 1.554 67 N HN 0.306 nan 8.380 nan 0.000 0.481 68 F N 0.388 120.322 119.950 -0.027 0.000 2.579 68 F HA 0.424 4.952 4.527 0.002 0.000 0.325 68 F C -0.697 175.030 175.800 -0.123 0.000 1.162 68 F CA -0.864 57.074 58.000 -0.104 0.000 0.946 68 F CB 1.370 40.296 39.000 -0.124 0.000 1.211 68 F HN 0.010 nan 8.300 nan 0.000 0.447 69 V N 5.063 124.963 119.914 -0.023 0.000 2.328 69 V HA 0.346 4.467 4.120 0.002 0.000 0.278 69 V C -0.006 176.006 176.094 -0.138 0.000 1.021 69 V CA -0.691 61.565 62.300 -0.074 0.000 0.838 69 V CB 1.151 32.916 31.823 -0.096 0.000 0.999 69 V HN 0.546 nan 8.190 nan 0.000 0.447 70 L N 5.610 126.767 121.223 -0.111 0.000 2.313 70 L HA 0.464 4.805 4.340 0.002 0.000 0.282 70 L C -0.251 176.534 176.870 -0.141 0.000 1.092 70 L CA -0.361 54.386 54.840 -0.154 0.000 0.831 70 L CB 1.123 43.108 42.059 -0.123 0.000 1.159 70 L HN 0.327 nan 8.230 nan 0.000 0.442 71 V N 5.108 124.910 119.914 -0.187 0.000 2.370 71 V HA 0.377 4.498 4.120 0.002 0.000 0.283 71 V C 0.629 176.680 176.094 -0.073 0.000 1.023 71 V CA -0.307 61.935 62.300 -0.096 0.000 0.857 71 V CB 1.438 33.231 31.823 -0.049 0.000 0.985 71 V HN 0.783 nan 8.190 nan 0.000 0.443 72 R N 2.520 122.998 120.500 -0.037 0.000 2.538 72 R HA 0.269 4.610 4.340 0.002 0.000 0.372 72 R C -0.028 176.265 176.300 -0.012 0.000 0.950 72 R CA -0.251 55.826 56.100 -0.038 0.000 1.168 72 R CB 1.033 31.301 30.300 -0.053 0.000 1.542 72 R HN 0.653 nan 8.270 nan 0.000 0.536 73 Q N 0.462 120.268 119.800 0.010 0.000 2.245 73 Q HA 0.166 4.507 4.340 0.002 0.000 0.256 73 Q C -0.130 175.889 176.000 0.031 0.000 0.942 73 Q CA -0.615 55.198 55.803 0.017 0.000 0.896 73 Q CB 1.770 30.520 28.738 0.019 0.000 1.272 73 Q HN -0.015 nan 8.270 nan 0.000 0.442 74 D N 1.513 121.926 120.400 0.021 0.000 2.097 74 D HA -0.210 4.431 4.640 0.002 0.000 0.195 74 D C 1.373 177.695 176.300 0.038 0.000 0.989 74 D CA 1.280 55.293 54.000 0.023 0.000 0.827 74 D CB 0.179 40.984 40.800 0.007 0.000 0.966 74 D HN 0.697 nan 8.370 nan 0.000 0.456 75 E N 0.244 120.466 120.200 0.035 0.000 2.130 75 E HA -0.173 4.178 4.350 0.002 0.000 0.196 75 E C 1.615 178.251 176.600 0.061 0.000 0.998 75 E CA 1.581 58.007 56.400 0.043 0.000 0.806 75 E CB 0.158 29.878 29.700 0.034 0.000 0.738 75 E HN 0.154 nan 8.360 nan 0.000 0.459 76 T N 0.178 114.773 114.554 0.068 0.000 2.770 76 T HA -0.054 4.297 4.350 0.002 0.000 0.263 76 T C 1.822 176.591 174.700 0.116 0.000 1.039 76 T CA 1.028 63.184 62.100 0.093 0.000 1.142 76 T CB -0.170 68.763 68.868 0.109 0.000 0.868 76 T HN 0.169 nan 8.240 nan 0.000 0.435 77 R N 0.654 121.227 120.500 0.122 0.000 2.148 77 R HA -0.040 4.301 4.340 0.002 0.000 0.227 77 R C 2.521 178.904 176.300 0.138 0.000 1.103 77 R CA 1.015 57.194 56.100 0.132 0.000 0.983 77 R CB -0.141 30.228 30.300 0.115 0.000 0.874 77 R HN 0.294 nan 8.270 nan 0.000 0.451 78 E N 1.422 121.692 120.200 0.116 0.000 2.047 78 E HA -0.148 4.203 4.350 0.002 0.000 0.191 78 E C 1.477 178.200 176.600 0.204 0.000 0.987 78 E CA 1.610 58.099 56.400 0.149 0.000 0.799 78 E CB 0.127 29.882 29.700 0.092 0.000 0.752 78 E HN 0.147 nan 8.360 nan 0.000 0.449 79 K N -0.324 120.155 120.400 0.133 0.000 2.002 79 K HA -0.079 4.242 4.320 0.002 0.000 0.209 79 K C 2.185 178.842 176.600 0.096 0.000 1.048 79 K CA 1.510 57.862 56.287 0.108 0.000 0.930 79 K CB -0.318 32.224 32.500 0.070 0.000 0.714 79 K HN 0.007 nan 8.250 nan 0.000 0.438 80 V N 0.404 120.345 119.914 0.045 0.000 2.324 80 V HA -0.257 3.864 4.120 0.002 0.000 0.250 80 V C 1.949 178.091 176.094 0.080 0.000 1.060 80 V CA 1.886 64.136 62.300 -0.083 0.000 1.042 80 V CB -0.589 30.976 31.823 -0.430 0.000 0.650 80 V HN 0.490 nan 8.190 nan 0.000 0.450 81 W N 0.777 122.079 121.300 0.004 0.000 2.363 81 W HA -0.197 4.464 4.660 0.001 0.000 0.296 81 W C 2.500 179.121 176.519 0.170 0.000 1.212 81 W CA 1.873 59.278 57.345 0.100 0.000 1.260 81 W CB -0.214 29.282 29.460 0.060 0.000 1.131 81 W HN 0.247 nan 8.180 nan 0.000 0.530 82 Q N -0.333 119.541 119.800 0.123 0.000 2.119 82 Q HA -0.147 4.194 4.340 0.002 0.000 0.201 82 Q C 2.414 178.337 176.000 -0.128 0.000 0.972 82 Q CA 1.659 57.418 55.803 -0.073 0.000 0.847 82 Q CB -0.567 28.227 28.738 0.093 0.000 0.903 82 Q HN 0.355 nan 8.270 nan 0.000 0.433 83 A N 0.391 123.213 122.820 0.003 0.000 1.930 83 A HA -0.177 4.144 4.320 0.002 0.000 0.217 83 A C 1.807 179.406 177.584 0.024 0.000 1.175 83 A CA 0.933 53.011 52.037 0.068 0.000 0.627 83 A CB -0.639 18.460 19.000 0.167 0.000 0.815 83 A HN 0.468 nan 8.150 nan 0.000 0.443 84 F N 0.583 120.436 119.950 -0.162 0.000 2.102 84 F HA -0.178 4.350 4.527 0.001 0.000 0.298 84 F C 2.406 177.909 175.800 -0.495 0.000 1.105 84 F CA 2.103 59.821 58.000 -0.470 0.000 1.239 84 F CB -0.315 38.365 39.000 -0.533 0.000 0.991 84 F HN 0.173 nan 8.300 nan 0.000 0.474 85 Q N 0.775 120.052 119.800 -0.871 0.000 2.096 85 Q HA -0.200 4.141 4.340 0.002 0.000 0.204 85 Q C 2.420 178.095 176.000 -0.542 0.000 0.982 85 Q CA 1.703 56.999 55.803 -0.845 0.000 0.850 85 Q CB -0.539 27.685 28.738 -0.855 0.000 0.901 85 Q HN 0.507 nan 8.270 nan 0.000 0.422 86 R N 0.051 120.333 120.500 -0.363 0.000 2.113 86 R HA -0.162 4.179 4.340 0.002 0.000 0.231 86 R C 2.300 178.475 176.300 -0.208 0.000 1.129 86 R CA 1.509 57.491 56.100 -0.197 0.000 0.915 86 R CB -0.648 29.607 30.300 -0.076 0.000 0.837 86 R HN 0.272 nan 8.270 nan 0.000 0.430 87 A N 1.294 123.976 122.820 -0.230 0.000 1.903 87 A HA -0.296 4.025 4.320 0.002 0.000 0.219 87 A C 1.931 179.304 177.584 -0.351 0.000 1.191 87 A CA 2.180 54.055 52.037 -0.270 0.000 0.638 87 A CB -0.864 17.936 19.000 -0.333 0.000 0.823 87 A HN 0.415 nan 8.150 nan 0.000 0.451 88 N N -0.105 118.233 118.700 -0.603 0.000 2.120 88 N HA -0.141 4.600 4.740 0.002 0.000 0.188 88 N C 1.215 176.609 175.510 -0.193 0.000 1.024 88 N CA 1.670 54.437 53.050 -0.472 0.000 0.852 88 N CB -0.233 37.731 38.487 -0.871 0.000 1.003 88 N HN 0.432 nan 8.380 nan 0.000 0.424 89 D N 0.133 120.406 120.400 -0.211 0.000 2.178 89 D HA -0.160 4.481 4.640 0.002 0.000 0.201 89 D C 1.590 177.848 176.300 -0.070 0.000 0.980 89 D CA 0.977 54.916 54.000 -0.102 0.000 0.842 89 D CB -0.212 40.527 40.800 -0.102 0.000 0.948 89 D HN 0.711 nan 8.370 nan 0.000 0.472 90 E N 0.661 120.808 120.200 -0.090 0.000 2.230 90 E HA 0.060 4.411 4.350 0.002 0.000 0.192 90 E C 2.015 178.556 176.600 -0.097 0.000 0.987 90 E CA 0.652 57.009 56.400 -0.071 0.000 0.841 90 E CB -0.034 29.638 29.700 -0.046 0.000 0.783 90 E HN 0.109 nan 8.360 nan 0.000 0.481 91 A N 2.192 124.942 122.820 -0.116 0.000 1.873 91 A HA 0.093 4.414 4.320 0.002 0.000 0.215 91 A C 2.527 179.979 177.584 -0.219 0.000 1.186 91 A CA 1.523 53.465 52.037 -0.158 0.000 0.616 91 A CB -0.738 18.200 19.000 -0.104 0.000 0.823 91 A HN 0.356 nan 8.150 nan 0.000 0.442 92 A N -0.446 122.274 122.820 -0.166 0.000 2.076 92 A HA -0.137 4.184 4.320 0.002 0.000 0.220 92 A C 1.860 179.452 177.584 0.013 0.000 1.160 92 A CA 2.076 54.058 52.037 -0.091 0.000 0.653 92 A CB -0.386 18.720 19.000 0.177 0.000 0.801 92 A HN 0.505 nan 8.150 nan 0.000 0.455 93 E N -0.455 119.723 120.200 -0.037 0.000 2.358 93 E HA 0.029 4.380 4.350 0.002 0.000 0.195 93 E C 1.608 178.158 176.600 -0.083 0.000 1.010 93 E CA 0.760 57.139 56.400 -0.036 0.000 0.856 93 E CB -0.359 29.316 29.700 -0.043 0.000 0.795 93 E HN 0.648 nan 8.360 nan 0.000 0.504 94 M N -0.480 119.014 119.600 -0.177 0.000 2.561 94 M HA 0.152 4.633 4.480 0.002 0.000 0.238 94 M C -0.547 175.468 176.300 -0.474 0.000 1.131 94 M CA 0.115 55.219 55.300 -0.328 0.000 1.046 94 M CB 0.353 32.691 32.600 -0.438 0.000 1.532 94 M HN -0.079 nan 8.290 nan 0.000 0.497 95 F N -1.022 118.863 119.950 -0.108 0.000 2.492 95 F HA 0.478 5.005 4.527 0.001 0.000 0.327 95 F C 0.361 176.147 175.800 -0.022 0.000 1.079 95 F CA -0.748 57.219 58.000 -0.055 0.000 0.967 95 F CB 1.693 40.669 39.000 -0.041 0.000 1.169 95 F HN -0.307 nan 8.300 nan 0.000 0.472 96 S N 0.690 116.499 115.700 0.181 0.000 2.599 96 S HA 0.744 5.215 4.470 0.002 0.000 0.294 96 S C 0.270 174.930 174.600 0.100 0.000 1.094 96 S CA 0.140 58.401 58.200 0.102 0.000 0.931 96 S CB 1.283 64.511 63.200 0.046 0.000 1.093 96 S HN 1.245 nan 8.310 nan 0.000 0.488 97 G N 3.304 112.146 108.800 0.071 0.000 2.611 97 G HA2 -0.306 3.655 3.960 0.002 0.000 0.301 97 G HA3 -0.306 3.655 3.960 0.002 0.000 0.301 97 G C 0.783 175.723 174.900 0.067 0.000 1.233 97 G CA 0.793 45.927 45.100 0.058 0.000 0.993 97 G HN 0.694 nan 8.290 nan 0.000 0.553 98 E N 0.540 120.771 120.200 0.052 0.000 2.038 98 E HA -0.141 4.210 4.350 0.002 0.000 0.195 98 E C 2.770 179.411 176.600 0.068 0.000 1.000 98 E CA 1.694 58.124 56.400 0.049 0.000 0.803 98 E CB -0.285 29.431 29.700 0.028 0.000 0.750 98 E HN 0.458 nan 8.360 nan 0.000 0.448 99 R N 0.377 120.918 120.500 0.068 0.000 2.193 99 R HA -0.122 4.219 4.340 0.002 0.000 0.229 99 R C 2.311 178.701 176.300 0.150 0.000 1.110 99 R CA 0.979 57.125 56.100 0.076 0.000 0.988 99 R CB -0.465 29.849 30.300 0.024 0.000 0.871 99 R HN 0.443 nan 8.270 nan 0.000 0.458 100 Q N 0.439 120.342 119.800 0.172 0.000 2.050 100 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 100 Q C 1.946 178.055 176.000 0.181 0.000 0.980 100 Q CA 1.780 57.704 55.803 0.202 0.000 0.840 100 Q CB -0.076 28.758 28.738 0.161 0.000 0.898 100 Q HN 0.275 nan 8.270 nan 0.000 0.424 101 A N 1.228 124.127 122.820 0.131 0.000 1.877 101 A HA -0.226 4.095 4.320 0.002 0.000 0.216 101 A C 2.078 179.726 177.584 0.106 0.000 1.186 101 A CA 1.731 53.831 52.037 0.105 0.000 0.620 101 A CB -0.670 18.375 19.000 0.076 0.000 0.822 101 A HN 0.429 nan 8.150 nan 0.000 0.443 102 K N -1.692 118.785 120.400 0.128 0.000 2.044 102 K HA -0.244 4.077 4.320 0.002 0.000 0.210 102 K C 1.934 178.592 176.600 0.098 0.000 1.049 102 K CA 2.056 58.428 56.287 0.141 0.000 0.927 102 K CB -0.410 32.224 32.500 0.224 0.000 0.713 102 K HN 0.570 nan 8.250 nan 0.000 0.443 103 Y N 0.969 121.274 120.300 0.007 0.000 2.274 103 Y HA -0.166 4.385 4.550 0.001 0.000 0.290 103 Y C 2.139 177.951 175.900 -0.147 0.000 1.145 103 Y CA 1.541 59.502 58.100 -0.230 0.000 1.203 103 Y CB 0.032 38.307 38.460 -0.308 0.000 0.984 103 Y HN -0.006 nan 8.280 nan 0.000 0.533 104 R N -0.080 120.462 120.500 0.070 0.000 2.307 104 R HA -0.038 4.303 4.340 0.002 0.000 0.199 104 R C 1.660 177.937 176.300 -0.038 0.000 1.000 104 R CA 1.010 57.135 56.100 0.041 0.000 1.023 104 R CB -0.127 30.238 30.300 0.110 0.000 0.908 104 R HN 0.436 nan 8.270 nan 0.000 0.473 105 S N -0.935 114.723 115.700 -0.070 0.000 2.540 105 S HA 0.206 4.677 4.470 0.002 0.000 0.218 105 S C 0.527 175.057 174.600 -0.116 0.000 0.977 105 S CA -0.558 57.607 58.200 -0.058 0.000 0.918 105 S CB 0.190 63.379 63.200 -0.020 0.000 0.806 105 S HN 0.067 nan 8.310 nan 0.000 0.496 106 L N 2.227 123.306 121.223 -0.240 0.000 2.371 106 L HA 0.406 4.747 4.340 0.002 0.000 0.272 106 L C 0.122 176.857 176.870 -0.224 0.000 1.124 106 L CA -0.446 54.213 54.840 -0.302 0.000 0.816 106 L CB 0.772 42.494 42.059 -0.562 0.000 1.129 106 L HN 0.092 nan 8.230 nan 0.000 0.448 107 K N 5.206 125.510 120.400 -0.161 0.000 2.268 107 K HA 0.328 4.649 4.320 0.002 0.000 0.276 107 K C -0.113 176.417 176.600 -0.116 0.000 1.080 107 K CA -0.219 56.015 56.287 -0.088 0.000 0.910 107 K CB 1.148 33.622 32.500 -0.042 0.000 1.163 107 K HN 0.567 nan 8.250 nan 0.000 0.465 108 L N 2.498 123.657 121.223 -0.107 0.000 2.872 108 L HA 0.101 4.442 4.340 0.002 0.000 0.245 108 L C -0.467 176.279 176.870 -0.206 0.000 1.211 108 L CA -0.236 54.536 54.840 -0.114 0.000 1.013 108 L CB -0.310 41.721 42.059 -0.048 0.000 1.326 108 L HN 0.685 nan 8.230 nan 0.000 0.525 109 E N -1.941 118.136 120.200 -0.204 0.000 2.389 109 E HA 0.462 4.813 4.350 0.002 0.000 0.281 109 E C -0.309 176.286 176.600 -0.008 0.000 1.111 109 E CA -0.470 55.800 56.400 -0.217 0.000 0.869 109 E CB 0.477 29.712 29.700 -0.775 0.000 1.259 109 E HN -0.084 nan 8.360 nan 0.000 0.434 110 G N 0.637 109.525 108.800 0.146 0.000 4.424 110 G HA2 0.253 4.214 3.960 0.002 0.000 0.287 110 G HA3 0.253 4.214 3.960 0.002 0.000 0.287 110 G C 0.631 175.617 174.900 0.142 0.000 1.023 110 G CA -0.213 45.047 45.100 0.268 0.000 0.790 110 G HN 0.501 nan 8.290 nan 0.000 0.468 111 I N 0.187 120.822 120.570 0.108 0.000 2.181 111 I HA -0.317 3.854 4.170 0.002 0.000 0.247 111 I C 2.712 178.878 176.117 0.081 0.000 1.081 111 I CA 1.402 62.778 61.300 0.127 0.000 1.340 111 I CB 0.009 38.086 38.000 0.128 0.000 1.036 111 I HN 0.174 nan 8.210 nan 0.000 0.417 112 R N -0.093 120.417 120.500 0.017 0.000 2.280 112 R HA 0.052 4.393 4.340 0.002 0.000 0.195 112 R C 2.056 178.333 176.300 -0.038 0.000 0.935 112 R CA 0.199 56.269 56.100 -0.051 0.000 1.033 112 R CB 0.065 30.245 30.300 -0.201 0.000 0.964 112 R HN 0.335 nan 8.270 nan 0.000 0.489 113 K N 0.998 121.401 120.400 0.005 0.000 2.202 113 K HA 0.175 4.496 4.320 0.002 0.000 0.201 113 K C 0.534 177.129 176.600 -0.008 0.000 1.051 113 K CA 0.228 56.544 56.287 0.048 0.000 0.977 113 K CB 0.406 33.008 32.500 0.170 0.000 0.792 113 K HN 0.025 nan 8.250 nan 0.000 0.469 114 A N 3.054 125.762 122.820 -0.187 0.000 2.491 114 A HA 0.095 4.416 4.320 0.002 0.000 0.261 114 A C -1.695 175.736 177.584 -0.256 0.000 1.101 114 A CA -1.022 50.717 52.037 -0.497 0.000 0.772 114 A CB 0.082 18.475 19.000 -1.012 0.000 1.043 114 A HN 0.105 nan 8.150 nan 0.000 0.501 115 P HA 0.000 nan 4.420 nan 0.000 0.230 115 P C -0.083 177.125 177.300 -0.153 0.000 1.158 115 P CA 0.741 63.766 63.100 -0.124 0.000 0.769 115 P CB 0.026 31.677 31.700 -0.082 0.000 0.807 116 L N -1.435 119.649 121.223 -0.232 0.000 2.445 116 L HA 0.603 4.944 4.340 0.002 0.000 0.262 116 L C -1.197 175.502 176.870 -0.286 0.000 0.974 116 L CA -0.641 54.058 54.840 -0.235 0.000 0.822 116 L CB 2.411 44.318 42.059 -0.253 0.000 1.339 116 L HN -0.386 nan 8.230 nan 0.000 0.409 117 S N 4.055 119.587 115.700 -0.281 0.000 2.569 117 S HA 0.821 5.292 4.470 0.002 0.000 0.280 117 S C -1.184 173.070 174.600 -0.576 0.000 1.111 117 S CA -0.451 57.493 58.200 -0.427 0.000 0.887 117 S CB 1.709 64.757 63.200 -0.253 0.000 1.095 117 S HN 0.514 nan 8.310 nan 0.000 0.476 118 I N 1.385 121.485 120.570 -0.784 0.000 2.534 118 I HA 0.340 4.511 4.170 0.002 0.000 0.288 118 I C -0.822 174.834 176.117 -0.769 0.000 1.077 118 I CA -0.537 60.392 61.300 -0.619 0.000 1.051 118 I CB 1.769 39.542 38.000 -0.379 0.000 1.234 118 I HN 0.584 nan 8.210 nan 0.000 0.425 119 C N 7.787 126.720 119.300 -0.612 0.000 2.246 119 C HA 0.568 5.029 4.460 0.002 0.000 0.329 119 C C 0.211 175.052 174.990 -0.248 0.000 1.221 119 C CA -0.275 58.475 59.018 -0.447 0.000 1.697 119 C CB -0.142 27.427 27.740 -0.285 0.000 2.312 119 C HN 0.522 nan 8.230 nan 0.000 0.509 120 V N 7.688 127.461 119.914 -0.235 0.000 2.385 120 V HA 0.439 4.560 4.120 0.002 0.000 0.269 120 V C 0.865 176.865 176.094 -0.156 0.000 1.043 120 V CA 0.024 62.203 62.300 -0.202 0.000 0.906 120 V CB 1.137 32.842 31.823 -0.196 0.000 0.995 120 V HN 0.992 nan 8.190 nan 0.000 0.467 121 T N 1.364 115.817 114.554 -0.169 0.000 2.949 121 T HA 0.573 4.924 4.350 0.002 0.000 0.287 121 T C -0.468 174.197 174.700 -0.058 0.000 1.034 121 T CA -0.795 61.250 62.100 -0.092 0.000 1.018 121 T CB 1.846 70.659 68.868 -0.092 0.000 1.135 121 T HN 0.690 nan 8.240 nan 0.000 0.532 122 C N 2.582 121.871 119.300 -0.017 0.000 2.407 122 C HA 0.457 4.918 4.460 0.002 0.000 0.328 122 C C -0.376 174.610 174.990 -0.008 0.000 1.137 122 C CA -0.740 58.278 59.018 0.001 0.000 1.390 122 C CB -0.454 27.311 27.740 0.043 0.000 1.989 122 C HN 0.994 nan 8.230 nan 0.000 0.432 123 D N 4.463 124.848 120.400 -0.024 0.000 2.342 123 D HA 0.118 4.759 4.640 0.002 0.000 0.260 123 D C 1.227 177.534 176.300 0.012 0.000 1.278 123 D CA -0.046 53.968 54.000 0.025 0.000 0.910 123 D CB 0.844 41.648 40.800 0.006 0.000 1.079 123 D HN 0.589 nan 8.370 nan 0.000 0.496 124 R N 1.912 122.438 120.500 0.044 0.000 2.237 124 R HA -0.063 4.278 4.340 0.002 0.000 0.219 124 R C 1.653 177.944 176.300 -0.015 0.000 1.080 124 R CA 0.850 56.956 56.100 0.011 0.000 0.995 124 R CB -0.911 29.404 30.300 0.024 0.000 0.875 124 R HN 0.484 nan 8.270 nan 0.000 0.462 125 T N -2.836 111.704 114.554 -0.024 0.000 3.105 125 T HA 0.197 4.548 4.350 0.002 0.000 0.253 125 T C 0.850 175.479 174.700 -0.118 0.000 1.047 125 T CA -0.478 61.564 62.100 -0.095 0.000 0.944 125 T CB 0.440 69.198 68.868 -0.185 0.000 1.016 125 T HN 0.006 nan 8.240 nan 0.000 0.544 126 R N 0.546 120.984 120.500 -0.104 0.000 2.594 126 R HA 0.463 4.804 4.340 0.002 0.000 0.272 126 R C 1.335 177.565 176.300 -0.117 0.000 1.074 126 R CA 1.254 57.281 56.100 -0.122 0.000 1.105 126 R CB -0.104 30.111 30.300 -0.142 0.000 1.008 126 R HN 0.379 nan 8.270 nan 0.000 0.472 127 G N 1.162 109.893 108.800 -0.115 0.000 2.195 127 G HA2 -0.109 3.852 3.960 0.002 0.000 0.224 127 G HA3 -0.109 3.852 3.960 0.002 0.000 0.224 127 G C 0.472 175.328 174.900 -0.073 0.000 0.990 127 G CA -0.238 44.804 45.100 -0.096 0.000 0.639 127 G HN 1.459 nan 8.290 nan 0.000 0.514 128 G N -0.996 107.758 108.800 -0.076 0.000 2.582 128 G HA2 0.363 4.324 3.960 0.002 0.000 0.222 128 G HA3 0.363 4.324 3.960 0.002 0.000 0.222 128 G C 1.102 175.967 174.900 -0.058 0.000 1.311 128 G CA 1.224 46.286 45.100 -0.063 0.000 0.915 128 G HN 1.855 nan 8.290 nan 0.000 0.528 129 A N -1.117 121.674 122.820 -0.048 0.000 1.883 129 A HA 0.376 4.697 4.320 0.002 0.000 0.217 129 A C 1.323 178.883 177.584 -0.039 0.000 1.186 129 A CA 2.789 54.800 52.037 -0.043 0.000 0.624 129 A CB -0.346 18.633 19.000 -0.036 0.000 0.822 129 A HN 1.874 nan 8.150 nan 0.000 0.444 130 V N -0.317 119.577 119.914 -0.033 0.000 2.483 130 V HA 0.494 4.615 4.120 0.002 0.000 0.297 130 V C -0.663 175.418 176.094 -0.023 0.000 1.027 130 V CA -0.594 61.690 62.300 -0.028 0.000 0.855 130 V CB 1.421 33.231 31.823 -0.021 0.000 0.995 130 V HN 0.270 nan 8.190 nan 0.000 0.424 131 V N 6.878 126.779 119.914 -0.022 0.000 2.417 131 V HA 0.544 4.665 4.120 0.002 0.000 0.291 131 V C 0.065 176.163 176.094 0.006 0.000 1.024 131 V CA -0.583 61.708 62.300 -0.015 0.000 0.861 131 V CB 1.468 33.273 31.823 -0.030 0.000 0.985 131 V HN 0.863 nan 8.190 nan 0.000 0.436 132 L N 7.100 128.334 121.223 0.018 0.000 2.605 132 L HA 0.206 4.547 4.340 0.002 0.000 0.296 132 L C 1.562 178.459 176.870 0.045 0.000 1.255 132 L CA 1.751 56.612 54.840 0.036 0.000 0.879 132 L CB 0.319 42.403 42.059 0.041 0.000 1.124 132 L HN 1.219 nan 8.230 nan 0.000 0.507 133 G N 3.540 112.376 108.800 0.060 0.000 2.257 133 G HA2 -0.383 3.578 3.960 0.002 0.000 0.267 133 G HA3 -0.383 3.578 3.960 0.002 0.000 0.267 133 G C 1.084 176.026 174.900 0.071 0.000 0.984 133 G CA 0.768 45.910 45.100 0.069 0.000 0.626 133 G HN 0.742 nan 8.290 nan 0.000 0.540 134 R N 0.733 121.262 120.500 0.049 0.000 2.468 134 R HA 0.239 4.580 4.340 0.002 0.000 0.280 134 R C 2.454 178.764 176.300 0.018 0.000 0.963 134 R CA 1.064 57.179 56.100 0.026 0.000 1.083 134 R CB -0.118 30.179 30.300 -0.006 0.000 1.200 134 R HN 0.474 nan 8.270 nan 0.000 0.541 135 T N -3.022 111.564 114.554 0.053 0.000 3.035 135 T HA -0.050 4.301 4.350 0.002 0.000 0.268 135 T C 0.971 175.554 174.700 -0.194 0.000 1.109 135 T CA 1.152 63.242 62.100 -0.017 0.000 1.119 135 T CB -0.092 68.814 68.868 0.063 0.000 0.900 135 T HN 0.348 nan 8.240 nan 0.000 0.503 136 H N -0.423 118.648 119.070 0.002 0.000 2.926 136 H HA 0.413 4.970 4.556 0.002 0.000 0.249 136 H C 0.346 175.675 175.328 0.002 0.000 0.963 136 H CA -0.205 55.846 56.048 0.004 0.000 1.158 136 H CB 0.540 30.308 29.762 0.011 0.000 1.445 136 H HN 0.201 nan 8.280 nan 0.000 0.452 137 N N 1.690 120.451 118.700 0.102 0.000 2.623 137 N HA 0.092 4.833 4.740 0.002 0.000 0.256 137 N C -2.248 173.252 175.510 -0.017 0.000 1.045 137 N CA -1.818 51.257 53.050 0.042 0.000 0.863 137 N CB 1.681 40.208 38.487 0.067 0.000 1.182 137 N HN 0.073 nan 8.380 nan 0.000 0.523 138 P HA -0.090 nan 4.420 nan 0.000 0.231 138 P C 0.461 177.686 177.300 -0.126 0.000 1.158 138 P CA 0.890 63.950 63.100 -0.067 0.000 0.763 138 P CB 0.532 32.200 31.700 -0.054 0.000 0.805 139 Q N -1.506 118.170 119.800 -0.207 0.000 2.451 139 Q HA 0.068 4.409 4.340 0.002 0.000 0.206 139 Q C 1.786 177.371 176.000 -0.691 0.000 0.947 139 Q CA 0.385 55.922 55.803 -0.444 0.000 0.937 139 Q CB -0.306 28.109 28.738 -0.538 0.000 1.025 139 Q HN 0.141 nan 8.270 nan 0.000 0.511 140 M N 1.588 120.987 119.600 -0.334 0.000 2.159 140 M HA -0.182 4.299 4.480 0.002 0.000 0.263 140 M C 1.560 177.842 176.300 -0.030 0.000 1.063 140 M CA 1.517 56.741 55.300 -0.127 0.000 1.110 140 M CB -0.300 32.312 32.600 0.021 0.000 1.374 140 M HN 0.275 nan 8.290 nan 0.000 0.411 141 D N -0.441 119.926 120.400 -0.055 0.000 2.117 141 D HA -0.198 4.443 4.640 0.002 0.000 0.197 141 D C 1.985 178.316 176.300 0.052 0.000 0.987 141 D CA 1.431 55.430 54.000 -0.001 0.000 0.829 141 D CB -0.940 39.838 40.800 -0.036 0.000 0.961 141 D HN 0.393 nan 8.370 nan 0.000 0.460 142 L N -0.647 120.574 121.223 -0.004 0.000 2.079 142 L HA -0.206 4.135 4.340 0.002 0.000 0.210 142 L C 2.799 179.832 176.870 0.271 0.000 1.081 142 L CA 1.094 55.989 54.840 0.091 0.000 0.752 142 L CB -0.613 41.463 42.059 0.029 0.000 0.896 142 L HN -0.011 nan 8.230 nan 0.000 0.433 143 Y N 0.062 120.450 120.300 0.146 0.000 2.200 143 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 143 Y C 2.983 178.999 175.900 0.194 0.000 1.137 143 Y CA 0.707 58.904 58.100 0.161 0.000 1.163 143 Y CB -1.163 37.376 38.460 0.131 0.000 0.988 143 Y HN 0.128 nan 8.280 nan 0.000 0.518 144 S N -0.453 115.468 115.700 0.369 0.000 2.359 144 S HA -0.206 4.265 4.470 0.002 0.000 0.224 144 S C 2.087 176.966 174.600 0.466 0.000 1.035 144 S CA 1.949 60.379 58.200 0.382 0.000 1.018 144 S CB -0.749 62.642 63.200 0.319 0.000 0.876 144 S HN 0.527 nan 8.310 nan 0.000 0.448 145 T N 2.137 116.948 114.554 0.428 0.000 2.737 145 T HA -0.089 4.262 4.350 0.002 0.000 0.269 145 T C 1.867 176.724 174.700 0.261 0.000 1.040 145 T CA 1.336 63.681 62.100 0.408 0.000 1.142 145 T CB -0.465 68.565 68.868 0.270 0.000 0.861 145 T HN 0.240 nan 8.240 nan 0.000 0.456 146 V N 0.696 120.786 119.914 0.294 0.000 2.515 146 V HA -0.155 3.966 4.120 0.002 0.000 0.250 146 V C 2.747 178.977 176.094 0.226 0.000 1.058 146 V CA 1.043 63.521 62.300 0.295 0.000 1.064 146 V CB -0.846 31.200 31.823 0.371 0.000 0.675 146 V HN 0.599 nan 8.190 nan 0.000 0.461 147 C N 0.486 119.909 119.300 0.205 0.000 2.419 147 C HA -0.016 4.445 4.460 0.002 0.000 0.281 147 C C 3.047 178.064 174.990 0.046 0.000 1.336 147 C CA 0.692 59.795 59.018 0.141 0.000 1.770 147 C CB -1.332 26.508 27.740 0.166 0.000 1.929 147 C HN 0.626 nan 8.230 nan 0.000 0.509 148 A N 0.343 123.138 122.820 -0.042 0.000 1.897 148 A HA -0.050 4.271 4.320 0.002 0.000 0.215 148 A C 2.291 179.822 177.584 -0.088 0.000 1.181 148 A CA 1.842 53.721 52.037 -0.262 0.000 0.620 148 A CB -0.705 17.930 19.000 -0.608 0.000 0.821 148 A HN 0.331 nan 8.150 nan 0.000 0.443 149 V N -0.021 119.892 119.914 -0.002 0.000 2.287 149 V HA -0.307 3.814 4.120 0.002 0.000 0.248 149 V C 2.783 178.975 176.094 0.164 0.000 1.053 149 V CA 2.465 64.774 62.300 0.015 0.000 1.027 149 V CB -0.771 31.023 31.823 -0.049 0.000 0.646 149 V HN 0.692 nan 8.190 nan 0.000 0.447 150 Q N 0.489 120.429 119.800 0.233 0.000 2.084 150 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 150 Q C 1.979 178.086 176.000 0.179 0.000 0.978 150 Q CA 2.004 57.971 55.803 0.274 0.000 0.844 150 Q CB -0.494 28.353 28.738 0.180 0.000 0.898 150 Q HN 0.636 nan 8.270 nan 0.000 0.426 151 N N -0.194 118.556 118.700 0.083 0.000 2.104 151 N HA -0.158 4.583 4.740 0.002 0.000 0.190 151 N C 1.551 177.086 175.510 0.042 0.000 1.024 151 N CA 1.217 54.288 53.050 0.036 0.000 0.853 151 N CB -0.379 38.093 38.487 -0.025 0.000 1.008 151 N HN 0.333 nan 8.380 nan 0.000 0.424 152 L N -0.809 120.426 121.223 0.019 0.000 2.046 152 L HA -0.157 4.184 4.340 0.002 0.000 0.208 152 L C 2.195 179.117 176.870 0.087 0.000 1.077 152 L CA 1.108 55.936 54.840 -0.020 0.000 0.747 152 L CB -0.200 41.789 42.059 -0.117 0.000 0.896 152 L HN 0.315 nan 8.230 nan 0.000 0.432 153 W N 0.548 121.832 121.300 -0.028 0.000 2.333 153 W HA -0.246 4.415 4.660 0.001 0.000 0.316 153 W C 2.393 178.922 176.519 0.016 0.000 1.215 153 W CA 1.745 59.098 57.345 0.013 0.000 1.278 153 W CB -0.721 28.773 29.460 0.056 0.000 1.154 153 W HN 0.166 nan 8.180 nan 0.000 0.486 154 L N 0.240 121.626 121.223 0.272 0.000 2.017 154 L HA -0.211 4.130 4.340 0.002 0.000 0.208 154 L C 2.692 179.627 176.870 0.107 0.000 1.073 154 L CA 1.644 56.561 54.840 0.129 0.000 0.745 154 L CB -1.450 40.643 42.059 0.056 0.000 0.894 154 L HN -0.102 nan 8.230 nan 0.000 0.432 155 A N -0.009 122.861 122.820 0.084 0.000 1.933 155 A HA -0.147 4.174 4.320 0.002 0.000 0.218 155 A C 2.536 180.156 177.584 0.060 0.000 1.175 155 A CA 1.655 53.723 52.037 0.052 0.000 0.628 155 A CB -0.643 18.367 19.000 0.016 0.000 0.814 155 A HN 0.412 nan 8.150 nan 0.000 0.444 156 A N 0.065 122.931 122.820 0.075 0.000 1.902 156 A HA -0.162 4.159 4.320 0.002 0.000 0.217 156 A C 2.167 179.818 177.584 0.112 0.000 1.181 156 A CA 2.181 54.258 52.037 0.066 0.000 0.623 156 A CB -0.469 18.563 19.000 0.053 0.000 0.818 156 A HN 0.494 nan 8.150 nan 0.000 0.443 157 R N 0.430 121.024 120.500 0.156 0.000 2.080 157 R HA -0.092 4.249 4.340 0.002 0.000 0.236 157 R C 2.091 178.456 176.300 0.109 0.000 1.137 157 R CA 2.266 58.453 56.100 0.145 0.000 0.943 157 R CB -1.077 29.306 30.300 0.139 0.000 0.846 157 R HN 0.381 nan 8.270 nan 0.000 0.431 158 A N 0.577 123.450 122.820 0.089 0.000 2.076 158 A HA -0.102 4.219 4.320 0.002 0.000 0.220 158 A C 1.577 179.209 177.584 0.079 0.000 1.160 158 A CA 1.647 53.728 52.037 0.074 0.000 0.653 158 A CB -0.369 18.667 19.000 0.060 0.000 0.801 158 A HN 0.441 nan 8.150 nan 0.000 0.455 159 E N -1.266 118.990 120.200 0.093 0.000 2.479 159 E HA 0.176 4.527 4.350 0.002 0.000 0.193 159 E C 1.143 177.853 176.600 0.184 0.000 1.049 159 E CA 0.594 57.066 56.400 0.120 0.000 0.870 159 E CB -0.144 29.619 29.700 0.104 0.000 0.944 159 E HN 0.763 nan 8.360 nan 0.000 0.492 160 G N 1.276 110.173 108.800 0.161 0.000 2.160 160 G HA2 -0.267 3.694 3.960 0.002 0.000 0.251 160 G HA3 -0.267 3.694 3.960 0.002 0.000 0.251 160 G C 0.227 175.296 174.900 0.283 0.000 1.008 160 G CA 0.411 45.627 45.100 0.195 0.000 0.724 160 G HN 0.160 nan 8.290 nan 0.000 0.514 161 V N 0.689 120.718 119.914 0.192 0.000 2.370 161 V HA 0.727 4.848 4.120 0.002 0.000 0.283 161 V C 1.140 177.306 176.094 0.120 0.000 1.023 161 V CA -0.109 62.248 62.300 0.095 0.000 0.857 161 V CB 1.451 33.233 31.823 -0.069 0.000 0.985 161 V HN 0.681 nan 8.190 nan 0.000 0.443 162 G N 3.623 112.522 108.800 0.165 0.000 2.476 162 G HA2 0.559 4.520 3.960 0.002 0.000 0.269 162 G HA3 0.559 4.520 3.960 0.002 0.000 0.269 162 G C -0.897 174.158 174.900 0.258 0.000 1.195 162 G CA -0.243 44.976 45.100 0.198 0.000 0.843 162 G HN 0.598 nan 8.290 nan 0.000 0.545 163 V N 0.081 120.104 119.914 0.181 0.000 2.932 163 V HA 0.815 4.936 4.120 0.002 0.000 0.307 163 V C 0.336 176.378 176.094 -0.087 0.000 1.147 163 V CA -0.345 61.923 62.300 -0.055 0.000 0.951 163 V CB 2.122 33.632 31.823 -0.521 0.000 1.031 163 V HN 1.185 nan 8.190 nan 0.000 0.426 164 G N 1.930 110.717 108.800 -0.021 0.000 2.591 164 G HA2 0.563 4.524 3.960 0.002 0.000 0.306 164 G HA3 0.563 4.524 3.960 0.002 0.000 0.306 164 G C -1.958 172.961 174.900 0.030 0.000 1.334 164 G CA -0.459 44.689 45.100 0.081 0.000 0.981 164 G HN 0.577 nan 8.290 nan 0.000 0.491 165 W N 2.953 124.204 121.300 -0.082 0.000 2.417 165 W HA 0.632 5.293 4.660 0.002 0.000 0.317 165 W C -1.161 175.469 176.519 0.184 0.000 1.121 165 W CA -1.041 56.324 57.345 0.033 0.000 1.208 165 W CB 1.740 31.267 29.460 0.111 0.000 1.253 165 W HN 0.308 nan 8.180 nan 0.000 0.533 166 V N 5.481 125.888 119.914 0.822 0.000 2.483 166 V HA 0.238 4.359 4.120 0.002 0.000 0.297 166 V C 0.491 177.130 176.094 0.909 0.000 1.027 166 V CA -0.492 62.208 62.300 0.667 0.000 0.855 166 V CB 1.311 33.478 31.823 0.572 0.000 0.995 166 V HN 0.594 nan 8.190 nan 0.000 0.424 167 S N 3.056 119.087 115.700 0.553 0.000 2.701 167 S HA 0.394 4.865 4.470 0.002 0.000 0.242 167 S C 0.214 174.984 174.600 0.282 0.000 1.025 167 S CA -0.111 58.388 58.200 0.499 0.000 1.016 167 S CB -0.070 63.276 63.200 0.244 0.000 0.977 167 S HN 0.553 nan 8.310 nan 0.000 0.546 168 I N 2.975 123.521 120.570 -0.040 0.000 2.224 168 I HA 0.459 4.630 4.170 0.002 0.000 0.293 168 I C -1.124 174.566 176.117 -0.712 0.000 1.155 168 I CA -0.206 60.939 61.300 -0.257 0.000 1.297 168 I CB -0.514 37.407 38.000 -0.132 0.000 1.487 168 I HN 0.180 nan 8.210 nan 0.000 0.564 169 F N 1.784 121.741 119.950 0.011 0.000 2.773 169 F HA 0.357 4.886 4.527 0.002 0.000 0.314 169 F C 0.006 175.750 175.800 -0.093 0.000 1.160 169 F CA -0.955 57.033 58.000 -0.021 0.000 0.920 169 F CB 1.055 40.079 39.000 0.041 0.000 1.323 169 F HN 0.077 nan 8.300 nan 0.000 0.457 170 H N 1.626 120.830 119.070 0.222 0.000 2.741 170 H HA 0.156 4.713 4.556 0.002 0.000 0.282 170 H C 0.842 176.242 175.328 0.121 0.000 1.122 170 H CA 0.159 56.280 56.048 0.121 0.000 1.293 170 H CB 1.408 31.206 29.762 0.060 0.000 1.415 170 H HN 0.858 nan 8.280 nan 0.000 0.472 171 E N 2.492 122.808 120.200 0.193 0.000 2.113 171 E HA -0.300 4.051 4.350 0.002 0.000 0.210 171 E C 1.892 178.552 176.600 0.101 0.000 1.040 171 E CA 2.630 59.109 56.400 0.132 0.000 0.847 171 E CB 0.298 30.066 29.700 0.113 0.000 0.755 171 E HN 0.681 nan 8.360 nan 0.000 0.459 172 S N 0.160 115.923 115.700 0.107 0.000 2.389 172 S HA -0.312 4.159 4.470 0.002 0.000 0.231 172 S C 1.819 176.451 174.600 0.054 0.000 1.052 172 S CA 1.820 60.061 58.200 0.067 0.000 1.053 172 S CB -0.566 62.669 63.200 0.059 0.000 0.886 172 S HN 0.397 nan 8.310 nan 0.000 0.456 173 E N 0.606 120.855 120.200 0.082 0.000 2.047 173 E HA -0.055 4.296 4.350 0.002 0.000 0.191 173 E C 2.160 178.782 176.600 0.037 0.000 0.987 173 E CA 1.321 57.756 56.400 0.059 0.000 0.799 173 E CB -0.212 29.544 29.700 0.093 0.000 0.752 173 E HN 0.469 nan 8.360 nan 0.000 0.449 174 I N 1.517 122.102 120.570 0.025 0.000 2.226 174 I HA -0.240 3.931 4.170 0.002 0.000 0.245 174 I C 2.054 178.179 176.117 0.014 0.000 1.100 174 I CA 1.428 62.715 61.300 -0.021 0.000 1.374 174 I CB -0.858 37.078 38.000 -0.107 0.000 1.057 174 I HN 0.077 nan 8.210 nan 0.000 0.413 175 K N 0.997 121.407 120.400 0.017 0.000 2.097 175 K HA -0.113 4.208 4.320 0.002 0.000 0.206 175 K C 2.181 178.784 176.600 0.006 0.000 1.049 175 K CA 1.536 57.828 56.287 0.009 0.000 0.933 175 K CB -0.184 32.317 32.500 0.003 0.000 0.717 175 K HN 0.295 nan 8.250 nan 0.000 0.442 176 A N 1.287 124.113 122.820 0.010 0.000 1.969 176 A HA -0.078 4.243 4.320 0.002 0.000 0.218 176 A C 2.033 179.625 177.584 0.013 0.000 1.169 176 A CA 1.034 53.075 52.037 0.008 0.000 0.635 176 A CB -0.450 18.555 19.000 0.008 0.000 0.810 176 A HN 0.171 nan 8.150 nan 0.000 0.445 177 I N -0.825 119.758 120.570 0.021 0.000 2.546 177 I HA -0.115 4.056 4.170 0.002 0.000 0.255 177 I C 1.396 177.536 176.117 0.038 0.000 1.163 177 I CA 0.920 62.238 61.300 0.030 0.000 1.457 177 I CB -0.075 37.947 38.000 0.035 0.000 1.092 177 I HN 0.216 nan 8.210 nan 0.000 0.434 178 L N 0.164 121.408 121.223 0.035 0.000 2.808 178 L HA 0.368 4.709 4.340 0.002 0.000 0.246 178 L C 1.280 178.153 176.870 0.005 0.000 1.153 178 L CA 0.086 54.943 54.840 0.029 0.000 0.956 178 L CB 0.218 42.302 42.059 0.041 0.000 1.270 178 L HN 0.363 nan 8.230 nan 0.000 0.528 179 G N 1.609 110.409 108.800 -0.000 0.000 2.225 179 G HA2 -0.296 3.665 3.960 0.002 0.000 0.267 179 G HA3 -0.296 3.665 3.960 0.002 0.000 0.267 179 G C 0.236 175.117 174.900 -0.032 0.000 1.024 179 G CA -0.028 45.064 45.100 -0.013 0.000 0.784 179 G HN 0.346 nan 8.290 nan 0.000 0.507 180 I N 1.412 121.961 120.570 -0.036 0.000 2.533 180 I HA 0.175 4.346 4.170 0.002 0.000 0.284 180 I C -1.048 175.012 176.117 -0.095 0.000 1.109 180 I CA -1.819 59.442 61.300 -0.065 0.000 1.412 180 I CB 0.657 38.626 38.000 -0.052 0.000 1.396 180 I HN -0.018 nan 8.210 nan 0.000 0.543 181 P HA 0.026 nan 4.420 nan 0.000 0.272 181 P C 0.281 177.436 177.300 -0.242 0.000 1.254 181 P CA -0.288 62.675 63.100 -0.229 0.000 0.795 181 P CB 0.648 32.111 31.700 -0.395 0.000 1.022 182 D N -0.625 119.655 120.400 -0.199 0.000 2.117 182 D HA -0.152 4.489 4.640 0.002 0.000 0.198 182 D C 1.470 177.719 176.300 -0.084 0.000 0.982 182 D CA 1.592 55.531 54.000 -0.101 0.000 0.828 182 D CB -0.383 40.405 40.800 -0.021 0.000 0.967 182 D HN 0.633 nan 8.370 nan 0.000 0.464 183 H N -1.065 117.997 119.070 -0.014 0.000 2.556 183 H HA 0.233 4.790 4.556 0.002 0.000 0.268 183 H C 0.133 175.448 175.328 -0.023 0.000 0.996 183 H CA -0.119 55.918 56.048 -0.019 0.000 1.157 183 H CB -0.224 29.523 29.762 -0.025 0.000 1.355 183 H HN -0.167 nan 8.280 nan 0.000 0.597 184 V N 0.640 120.446 119.914 -0.180 0.000 2.513 184 V HA 0.283 4.404 4.120 0.002 0.000 0.299 184 V C -0.064 175.999 176.094 -0.053 0.000 1.035 184 V CA -1.057 61.189 62.300 -0.090 0.000 0.889 184 V CB 2.001 33.726 31.823 -0.164 0.000 0.988 184 V HN 0.492 nan 8.190 nan 0.000 0.440 185 E N 3.220 123.412 120.200 -0.013 0.000 2.266 185 E HA 0.572 4.923 4.350 0.002 0.000 0.268 185 E C -1.249 175.364 176.600 0.021 0.000 0.879 185 E CA -0.834 55.572 56.400 0.011 0.000 0.762 185 E CB 1.966 31.685 29.700 0.032 0.000 1.199 185 E HN 0.644 nan 8.360 nan 0.000 0.422 186 I N 4.447 125.039 120.570 0.038 0.000 2.496 186 I HA 0.031 4.202 4.170 0.002 0.000 0.285 186 I C 0.732 176.910 176.117 0.103 0.000 1.080 186 I CA -0.148 61.181 61.300 0.048 0.000 1.404 186 I CB 1.291 39.324 38.000 0.056 0.000 1.403 186 I HN 0.530 nan 8.210 nan 0.000 0.539 187 V N 5.668 125.635 119.914 0.089 0.000 2.922 187 V HA 0.348 4.469 4.120 0.002 0.000 0.242 187 V C 0.573 176.795 176.094 0.214 0.000 1.094 187 V CA 0.749 63.156 62.300 0.178 0.000 1.106 187 V CB 0.444 32.352 31.823 0.141 0.000 0.799 187 V HN 0.854 nan 8.190 nan 0.000 0.474 188 A N -1.179 121.610 122.820 -0.052 0.000 2.594 188 A HA 0.563 4.884 4.320 0.002 0.000 0.296 188 A C -2.259 175.164 177.584 -0.268 0.000 1.061 188 A CA -0.408 51.425 52.037 -0.340 0.000 0.689 188 A CB 1.216 19.343 19.000 -1.455 0.000 1.280 188 A HN 0.226 nan 8.150 nan 0.000 0.406 189 W N 4.073 125.185 121.300 -0.314 0.000 2.417 189 W HA 0.646 5.307 4.660 0.002 0.000 0.315 189 W C -2.286 174.078 176.519 -0.257 0.000 1.045 189 W CA -0.713 56.492 57.345 -0.233 0.000 1.221 189 W CB 1.123 30.471 29.460 -0.187 0.000 1.309 189 W HN 0.616 nan 8.180 nan 0.000 0.453 190 L N 6.906 127.756 121.223 -0.622 0.000 2.322 190 L HA 0.409 4.750 4.340 0.002 0.000 0.281 190 L C -0.256 176.382 176.870 -0.386 0.000 1.014 190 L CA -0.651 53.929 54.840 -0.433 0.000 0.815 190 L CB 1.690 43.443 42.059 -0.509 0.000 1.247 190 L HN 0.244 nan 8.230 nan 0.000 0.421 191 C N 4.182 123.404 119.300 -0.131 0.000 2.341 191 C HA 0.781 5.242 4.460 0.002 0.000 0.338 191 C C 0.112 174.858 174.990 -0.407 0.000 1.257 191 C CA -0.538 58.341 59.018 -0.232 0.000 1.883 191 C CB 0.748 28.424 27.740 -0.107 0.000 2.334 191 C HN 0.502 nan 8.230 nan 0.000 0.524 192 L N 2.156 123.020 121.223 -0.598 0.000 2.303 192 L HA 1.010 5.351 4.340 0.002 0.000 0.256 192 L C 0.259 176.837 176.870 -0.486 0.000 1.034 192 L CA 0.006 54.602 54.840 -0.407 0.000 0.832 192 L CB 1.589 43.464 42.059 -0.307 0.000 1.403 192 L HN 0.993 nan 8.230 nan 0.000 0.419 193 G N -0.269 108.445 108.800 -0.142 0.000 2.322 193 G HA2 0.337 4.298 3.960 0.002 0.000 0.289 193 G HA3 0.337 4.298 3.960 0.002 0.000 0.289 193 G C -1.254 173.703 174.900 0.095 0.000 1.687 193 G CA -1.021 44.026 45.100 -0.088 0.000 0.944 193 G HN 0.203 nan 8.290 nan 0.000 0.718 194 F N -0.102 119.920 119.950 0.119 0.000 2.657 194 F HA 0.417 4.945 4.527 0.001 0.000 0.347 194 F C 1.401 177.266 175.800 0.109 0.000 1.180 194 F CA 0.874 58.930 58.000 0.094 0.000 1.383 194 F CB 0.759 39.791 39.000 0.052 0.000 1.077 194 F HN 0.729 nan 8.300 nan 0.000 0.622 195 V N -1.523 118.565 119.914 0.289 0.000 3.048 195 V HA 0.502 4.623 4.120 0.002 0.000 0.303 195 V C -0.980 175.170 176.094 0.093 0.000 1.214 195 V CA -1.034 61.351 62.300 0.142 0.000 0.984 195 V CB 1.973 33.837 31.823 0.068 0.000 1.054 195 V HN 0.699 nan 8.190 nan 0.000 0.430 196 D N 0.420 120.844 120.400 0.041 0.000 2.469 196 D HA 0.409 5.050 4.640 0.002 0.000 0.215 196 D C 0.277 176.569 176.300 -0.014 0.000 1.154 196 D CA -0.186 53.821 54.000 0.012 0.000 0.832 196 D CB 0.520 41.319 40.800 -0.001 0.000 1.008 196 D HN 0.445 nan 8.370 nan 0.000 0.506 197 R N -0.100 120.383 120.500 -0.028 0.000 2.548 197 R HA 0.693 5.034 4.340 0.002 0.000 0.280 197 R C -1.778 174.469 176.300 -0.089 0.000 1.061 197 R CA -0.362 55.694 56.100 -0.074 0.000 0.915 197 R CB 1.545 31.780 30.300 -0.109 0.000 1.210 197 R HN 0.070 nan 8.270 nan 0.000 0.442 198 L N 2.712 123.877 121.223 -0.097 0.000 2.424 198 L HA 0.545 4.886 4.340 0.002 0.000 0.258 198 L C -0.858 175.955 176.870 -0.094 0.000 0.995 198 L CA -1.100 53.705 54.840 -0.058 0.000 0.821 198 L CB 1.896 43.970 42.059 0.025 0.000 1.383 198 L HN 0.527 nan 8.230 nan 0.000 0.410 199 Y N 0.736 121.035 120.300 -0.002 0.000 2.336 199 Y HA 0.046 4.597 4.550 0.002 0.000 0.331 199 Y C 1.291 177.194 175.900 0.005 0.000 1.211 199 Y CA 0.234 58.334 58.100 -0.000 0.000 1.346 199 Y CB 0.889 39.348 38.460 -0.001 0.000 1.271 199 Y HN 0.552 nan 8.280 nan 0.000 0.538 200 Q N 1.169 121.063 119.800 0.156 0.000 2.378 200 Q HA -0.050 4.291 4.340 0.002 0.000 0.205 200 Q C -0.177 175.876 176.000 0.088 0.000 0.954 200 Q CA 0.830 56.688 55.803 0.091 0.000 0.901 200 Q CB 0.275 29.049 28.738 0.061 0.000 0.981 200 Q HN 0.732 nan 8.270 nan 0.000 0.483 201 E N -0.400 119.868 120.200 0.114 0.000 2.445 201 E HA 0.455 4.806 4.350 0.002 0.000 0.273 201 E C -2.852 173.771 176.600 0.038 0.000 0.961 201 E CA -2.758 53.678 56.400 0.060 0.000 0.807 201 E CB 1.206 30.931 29.700 0.041 0.000 1.362 201 E HN -0.293 nan 8.360 nan 0.000 0.453 202 P HA -0.030 nan 4.420 nan 0.000 0.265 202 P C 0.033 177.253 177.300 -0.133 0.000 1.193 202 P CA 0.277 63.352 63.100 -0.042 0.000 0.765 202 P CB 0.661 32.346 31.700 -0.026 0.000 0.823 203 E N 2.058 122.108 120.200 -0.250 0.000 2.058 203 E HA -0.201 4.150 4.350 0.002 0.000 0.194 203 E C 1.428 177.868 176.600 -0.267 0.000 0.997 203 E CA 1.178 57.282 56.400 -0.493 0.000 0.801 203 E CB -0.261 29.117 29.700 -0.538 0.000 0.746 203 E HN 0.250 nan 8.360 nan 0.000 0.450 204 L N 0.275 121.410 121.223 -0.147 0.000 2.261 204 L HA -0.142 4.199 4.340 0.002 0.000 0.216 204 L C 2.046 178.938 176.870 0.036 0.000 1.114 204 L CA 1.641 56.455 54.840 -0.044 0.000 0.777 204 L CB -0.560 41.499 42.059 -0.000 0.000 0.910 204 L HN 0.192 nan 8.230 nan 0.000 0.440 205 A N -1.207 121.609 122.820 -0.007 0.000 1.903 205 A HA 0.101 4.422 4.320 0.002 0.000 0.213 205 A C 2.426 180.009 177.584 -0.001 0.000 1.185 205 A CA 0.961 53.006 52.037 0.014 0.000 0.628 205 A CB -0.718 18.285 19.000 0.004 0.000 0.830 205 A HN 0.310 nan 8.150 nan 0.000 0.446 206 A N -0.130 122.667 122.820 -0.039 0.000 2.070 206 A HA -0.116 4.205 4.320 0.002 0.000 0.220 206 A C 1.876 179.451 177.584 -0.015 0.000 1.159 206 A CA 1.651 53.672 52.037 -0.025 0.000 0.656 206 A CB -0.334 18.639 19.000 -0.045 0.000 0.800 206 A HN 0.499 nan 8.150 nan 0.000 0.453 207 K N -1.597 118.790 120.400 -0.022 0.000 2.374 207 K HA 0.274 4.595 4.320 0.002 0.000 0.196 207 K C 0.846 177.482 176.600 0.060 0.000 1.023 207 K CA 0.408 56.699 56.287 0.008 0.000 1.103 207 K CB 0.192 32.677 32.500 -0.024 0.000 0.848 207 K HN 0.590 nan 8.250 nan 0.000 0.528 208 G N 1.152 109.990 108.800 0.063 0.000 2.147 208 G HA2 -0.232 3.729 3.960 0.002 0.000 0.244 208 G HA3 -0.232 3.729 3.960 0.002 0.000 0.244 208 G C 0.317 175.279 174.900 0.104 0.000 1.005 208 G CA 0.188 45.325 45.100 0.063 0.000 0.713 208 G HN 0.531 nan 8.290 nan 0.000 0.515 209 W N 0.015 121.284 121.300 -0.051 0.000 2.501 209 W HA 0.331 4.993 4.660 0.002 0.000 0.309 209 W C 1.048 177.549 176.519 -0.029 0.000 1.165 209 W CA 1.310 58.626 57.345 -0.049 0.000 1.381 209 W CB 0.356 29.779 29.460 -0.062 0.000 1.142 209 W HN 0.221 nan 8.180 nan 0.000 0.509 210 R N 0.862 121.445 120.500 0.139 0.000 2.604 210 R HA 0.125 4.466 4.340 0.002 0.000 0.270 210 R C -0.765 175.563 176.300 0.047 0.000 1.052 210 R CA -0.567 55.556 56.100 0.037 0.000 0.902 210 R CB 1.867 32.225 30.300 0.097 0.000 1.233 210 R HN -0.134 nan 8.270 nan 0.000 0.455 211 Q N 1.697 121.504 119.800 0.011 0.000 2.204 211 Q HA 0.317 4.658 4.340 0.002 0.000 0.254 211 Q C -0.581 175.421 176.000 0.004 0.000 0.981 211 Q CA -0.898 54.910 55.803 0.007 0.000 0.897 211 Q CB 1.393 30.128 28.738 -0.004 0.000 1.273 211 Q HN 0.394 nan 8.270 nan 0.000 0.464 212 R N 1.006 121.505 120.500 -0.000 0.000 2.446 212 R HA 0.113 4.454 4.340 0.002 0.000 0.314 212 R C -0.293 175.999 176.300 -0.015 0.000 1.003 212 R CA 0.205 56.301 56.100 -0.007 0.000 1.018 212 R CB -0.469 29.825 30.300 -0.010 0.000 0.945 212 R HN 0.502 nan 8.270 nan 0.000 0.419 213 L N 6.719 127.931 121.223 -0.018 0.000 2.473 213 L HA 0.235 4.576 4.340 0.002 0.000 0.268 213 L C -1.582 175.266 176.870 -0.036 0.000 1.215 213 L CA -1.813 53.011 54.840 -0.027 0.000 0.823 213 L CB 0.355 42.396 42.059 -0.030 0.000 1.099 213 L HN 0.605 nan 8.230 nan 0.000 0.483 214 P HA 0.085 nan 4.420 nan 0.000 0.286 214 P C 0.309 177.567 177.300 -0.071 0.000 1.321 214 P CA -0.454 62.616 63.100 -0.050 0.000 0.790 214 P CB 1.046 32.718 31.700 -0.046 0.000 0.897 215 L N 4.832 126.014 121.223 -0.069 0.000 2.013 215 L HA -0.239 4.102 4.340 0.002 0.000 0.212 215 L C 2.112 178.911 176.870 -0.117 0.000 1.073 215 L CA 1.994 56.781 54.840 -0.089 0.000 0.753 215 L CB -0.956 41.061 42.059 -0.070 0.000 0.890 215 L HN 0.421 nan 8.230 nan 0.000 0.432 216 E N -1.281 118.862 120.200 -0.095 0.000 2.273 216 E HA -0.279 4.072 4.350 0.002 0.000 0.198 216 E C 1.127 177.647 176.600 -0.134 0.000 1.002 216 E CA 1.727 58.067 56.400 -0.100 0.000 0.828 216 E CB -0.652 29.008 29.700 -0.067 0.000 0.747 216 E HN 0.561 nan 8.360 nan 0.000 0.491 217 D N 0.434 120.751 120.400 -0.139 0.000 2.333 217 D HA 0.093 4.734 4.640 0.002 0.000 0.208 217 D C 1.610 177.730 176.300 -0.300 0.000 0.984 217 D CA 0.442 54.348 54.000 -0.157 0.000 0.873 217 D CB 0.118 40.859 40.800 -0.099 0.000 0.935 217 D HN 0.270 nan 8.370 nan 0.000 0.521 218 L N -0.100 120.918 121.223 -0.342 0.000 2.640 218 L HA 0.213 4.554 4.340 0.002 0.000 0.230 218 L C 0.047 176.485 176.870 -0.721 0.000 1.123 218 L CA -0.046 54.496 54.840 -0.497 0.000 0.900 218 L CB 0.658 42.555 42.059 -0.271 0.000 1.146 218 L HN -0.240 nan 8.230 nan 0.000 0.484 219 V N 0.397 119.935 119.914 -0.627 0.000 2.435 219 V HA 0.413 4.534 4.120 0.002 0.000 0.290 219 V C -0.404 175.375 176.094 -0.524 0.000 1.030 219 V CA -0.338 61.664 62.300 -0.498 0.000 0.881 219 V CB 1.611 33.301 31.823 -0.221 0.000 0.983 219 V HN -0.081 nan 8.190 nan 0.000 0.445 220 F N 1.761 121.651 119.950 -0.100 0.000 2.579 220 F HA 0.604 5.132 4.527 0.001 0.000 0.324 220 F C 0.350 176.125 175.800 -0.042 0.000 1.058 220 F CA -1.352 56.587 58.000 -0.101 0.000 0.944 220 F CB 1.635 40.547 39.000 -0.147 0.000 1.245 220 F HN 0.315 nan 8.300 nan 0.000 0.477 221 E N 1.918 122.230 120.200 0.186 0.000 2.114 221 E HA 0.245 4.596 4.350 0.002 0.000 0.266 221 E C 0.055 176.704 176.600 0.082 0.000 0.896 221 E CA -0.067 56.392 56.400 0.099 0.000 0.750 221 E CB 1.370 31.107 29.700 0.062 0.000 1.121 221 E HN 0.586 nan 8.360 nan 0.000 0.413 222 E N 0.650 120.900 120.200 0.083 0.000 5.235 222 E HA -0.230 4.121 4.350 0.002 0.000 0.181 222 E C 0.586 177.232 176.600 0.077 0.000 1.139 222 E CA 2.021 58.462 56.400 0.069 0.000 1.955 222 E CB -1.220 28.507 29.700 0.044 0.000 1.828 222 E HN 0.615 nan 8.360 nan 0.000 0.385 223 G N -0.706 108.133 108.800 0.066 0.000 2.612 223 G HA2 0.423 4.384 3.960 0.002 0.000 0.298 223 G HA3 0.423 4.384 3.960 0.002 0.000 0.298 223 G C -1.210 173.679 174.900 -0.017 0.000 1.336 223 G CA -0.183 44.948 45.100 0.052 0.000 0.953 223 G HN 0.111 nan 8.290 nan 0.000 0.482 224 W N 1.488 122.665 121.300 -0.205 0.000 2.264 224 W HA 0.380 5.041 4.660 0.001 0.000 0.331 224 W C 1.078 177.152 176.519 -0.742 0.000 1.364 224 W CA 1.710 58.771 57.345 -0.473 0.000 1.253 224 W CB 0.636 29.956 29.460 -0.235 0.000 1.215 224 W HN 1.457 nan 8.180 nan 0.000 0.561 225 G N 3.142 110.629 108.800 -2.188 0.000 2.284 225 G HA2 -0.303 3.658 3.960 0.002 0.000 0.247 225 G HA3 -0.303 3.658 3.960 0.002 0.000 0.247 225 G C -0.281 174.189 174.900 -0.717 0.000 1.012 225 G CA 0.204 44.490 45.100 -1.357 0.000 0.618 225 G HN 0.586 nan 8.290 nan 0.000 0.521 226 V N 3.219 122.816 119.914 -0.529 0.000 2.461 226 V HA 0.548 4.669 4.120 0.002 0.000 0.275 226 V C 1.174 177.287 176.094 0.031 0.000 1.047 226 V CA -0.778 61.427 62.300 -0.159 0.000 0.955 226 V CB 1.290 33.062 31.823 -0.085 0.000 0.988 226 V HN 0.347 nan 8.190 nan 0.000 0.471 227 R N 0.000 120.537 120.500 0.061 0.000 2.786 227 R HA 0.000 4.341 4.340 0.002 0.000 0.208 227 R CA 0.000 56.161 56.100 0.101 0.000 0.921 227 R CB 0.000 30.334 30.300 0.056 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535