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 3ise_1_K DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 3 G C 0.000 174.882 174.900 -0.030 0.000 0.946 3 G CA 0.000 45.056 45.100 -0.073 0.000 0.502 4 D N 0.561 120.960 120.400 -0.002 0.000 2.417 4 D HA 0.117 4.766 4.640 0.015 0.000 0.250 4 D C 1.369 177.691 176.300 0.036 0.000 1.166 4 D CA -0.159 53.856 54.000 0.025 0.000 0.881 4 D CB 1.477 42.309 40.800 0.053 0.000 1.164 4 D HN 0.412 nan 8.370 nan 0.000 0.467 5 K N 3.065 123.479 120.400 0.023 0.000 2.097 5 K HA -0.134 4.195 4.320 0.015 0.000 0.206 5 K C 1.403 177.997 176.600 -0.010 0.000 1.049 5 K CA 0.948 57.236 56.287 0.001 0.000 0.933 5 K CB 0.173 32.667 32.500 -0.010 0.000 0.717 5 K HN 0.348 nan 8.250 nan 0.000 0.442 6 K N 0.044 120.452 120.400 0.013 0.000 2.217 6 K HA -0.040 4.290 4.320 0.015 0.000 0.202 6 K C 1.896 178.467 176.600 -0.047 0.000 1.051 6 K CA 0.555 56.787 56.287 -0.093 0.000 0.952 6 K CB 0.213 32.602 32.500 -0.185 0.000 0.736 6 K HN -0.031 nan 8.250 nan 0.000 0.453 7 V N 1.820 121.813 119.914 0.132 0.000 2.307 7 V HA -0.248 3.881 4.120 0.015 0.000 0.245 7 V C 2.086 178.244 176.094 0.106 0.000 1.045 7 V CA 1.589 64.004 62.300 0.191 0.000 1.024 7 V CB -0.266 31.657 31.823 0.168 0.000 0.651 7 V HN 0.292 nan 8.190 nan 0.000 0.449 8 I N -0.511 120.090 120.570 0.051 0.000 2.248 8 I HA -0.386 3.793 4.170 0.015 0.000 0.248 8 I C 2.604 178.719 176.117 -0.003 0.000 1.107 8 I CA 1.766 63.080 61.300 0.023 0.000 1.373 8 I CB -0.420 37.581 38.000 0.002 0.000 1.055 8 I HN 0.409 nan 8.210 nan 0.000 0.418 9 Q N -0.113 119.658 119.800 -0.048 0.000 2.030 9 Q HA -0.227 4.122 4.340 0.015 0.000 0.204 9 Q C 2.365 178.296 176.000 -0.115 0.000 0.986 9 Q CA 1.605 57.339 55.803 -0.115 0.000 0.843 9 Q CB -0.094 28.517 28.738 -0.212 0.000 0.904 9 Q HN 0.530 nan 8.270 nan 0.000 0.420 10 H N 0.093 119.120 119.070 -0.072 0.000 2.319 10 H HA -0.160 4.405 4.556 0.014 0.000 0.297 10 H C 2.205 177.519 175.328 -0.023 0.000 1.097 10 H CA 1.592 57.609 56.048 -0.053 0.000 1.285 10 H CB -0.289 29.442 29.762 -0.053 0.000 1.368 10 H HN 0.259 nan 8.280 nan 0.000 0.495 11 L N 0.531 121.824 121.223 0.116 0.000 2.012 11 L HA -0.204 4.145 4.340 0.015 0.000 0.210 11 L C 2.350 179.243 176.870 0.039 0.000 1.073 11 L CA 1.052 55.934 54.840 0.069 0.000 0.748 11 L CB -0.485 41.611 42.059 0.061 0.000 0.891 11 L HN 0.239 nan 8.230 nan 0.000 0.431 12 N N 0.186 118.897 118.700 0.018 0.000 2.364 12 N HA -0.189 4.560 4.740 0.015 0.000 0.183 12 N C 1.756 177.263 175.510 -0.005 0.000 1.022 12 N CA 1.077 54.126 53.050 -0.000 0.000 0.883 12 N CB 0.027 38.504 38.487 -0.016 0.000 0.965 12 N HN 0.384 nan 8.380 nan 0.000 0.438 13 K N 0.666 121.064 120.400 -0.003 0.000 2.005 13 K HA -0.013 4.317 4.320 0.015 0.000 0.206 13 K C 1.872 178.480 176.600 0.014 0.000 1.044 13 K CA 0.568 56.852 56.287 -0.005 0.000 0.942 13 K CB 0.044 32.539 32.500 -0.009 0.000 0.727 13 K HN -0.127 nan 8.250 nan 0.000 0.439 14 I N 2.093 122.684 120.570 0.035 0.000 2.087 14 I HA -0.311 3.869 4.170 0.015 0.000 0.240 14 I C 2.442 178.573 176.117 0.022 0.000 1.054 14 I CA 1.109 62.429 61.300 0.032 0.000 1.311 14 I CB -1.513 36.508 38.000 0.035 0.000 1.024 14 I HN 0.327 nan 8.210 nan 0.000 0.402 15 L N 1.665 122.901 121.223 0.021 0.000 2.034 15 L HA -0.192 4.158 4.340 0.015 0.000 0.217 15 L C 2.436 179.307 176.870 0.002 0.000 1.077 15 L CA 2.484 57.332 54.840 0.014 0.000 0.769 15 L CB -1.497 40.569 42.059 0.012 0.000 0.890 15 L HN 0.297 nan 8.230 nan 0.000 0.435 16 G N -1.077 107.721 108.800 -0.004 0.000 2.442 16 G HA2 -0.321 3.648 3.960 0.015 0.000 0.219 16 G HA3 -0.321 3.648 3.960 0.015 0.000 0.219 16 G C 1.437 176.326 174.900 -0.017 0.000 1.141 16 G CA 0.883 45.975 45.100 -0.014 0.000 0.763 16 G HN 0.502 nan 8.290 nan 0.000 0.554 17 N N 0.774 119.471 118.700 -0.006 0.000 2.188 17 N HA -0.050 4.699 4.740 0.015 0.000 0.184 17 N C 2.132 177.628 175.510 -0.023 0.000 1.018 17 N CA 0.944 53.990 53.050 -0.008 0.000 0.858 17 N CB -0.213 38.283 38.487 0.016 0.000 0.989 17 N HN 0.322 nan 8.380 nan 0.000 0.426 18 E N 0.937 121.135 120.200 -0.004 0.000 2.106 18 E HA -0.038 4.322 4.350 0.015 0.000 0.192 18 E C 2.178 178.743 176.600 -0.058 0.000 0.984 18 E CA 0.337 56.733 56.400 -0.006 0.000 0.806 18 E CB -0.256 29.473 29.700 0.049 0.000 0.750 18 E HN 0.397 nan 8.360 nan 0.000 0.458 19 L N 0.512 121.705 121.223 -0.049 0.000 2.131 19 L HA -0.147 4.202 4.340 0.015 0.000 0.210 19 L C 2.469 179.282 176.870 -0.095 0.000 1.092 19 L CA 0.814 55.614 54.840 -0.066 0.000 0.759 19 L CB -0.398 41.631 42.059 -0.050 0.000 0.903 19 L HN 0.090 nan 8.230 nan 0.000 0.435 20 I N -0.221 120.289 120.570 -0.100 0.000 2.193 20 I HA -0.206 3.973 4.170 0.015 0.000 0.240 20 I C 2.848 178.834 176.117 -0.217 0.000 1.084 20 I CA 1.018 62.244 61.300 -0.122 0.000 1.365 20 I CB -0.455 37.492 38.000 -0.089 0.000 1.064 20 I HN 0.149 nan 8.210 nan 0.000 0.410 21 A N 1.205 123.845 122.820 -0.301 0.000 1.917 21 A HA -0.226 4.103 4.320 0.015 0.000 0.219 21 A C 2.301 179.484 177.584 -0.668 0.000 1.182 21 A CA 1.701 53.307 52.037 -0.718 0.000 0.633 21 A CB -0.988 17.598 19.000 -0.691 0.000 0.819 21 A HN 0.387 nan 8.150 nan 0.000 0.448 22 I N -0.056 120.332 120.570 -0.304 0.000 2.118 22 I HA -0.328 3.852 4.170 0.015 0.000 0.241 22 I C 2.232 178.304 176.117 -0.074 0.000 1.070 22 I CA 1.702 62.914 61.300 -0.145 0.000 1.327 22 I CB -0.417 37.521 38.000 -0.105 0.000 1.034 22 I HN 0.328 nan 8.210 nan 0.000 0.405 23 N N 0.166 118.800 118.700 -0.111 0.000 2.171 23 N HA -0.202 4.547 4.740 0.015 0.000 0.184 23 N C 1.709 177.188 175.510 -0.051 0.000 1.021 23 N CA 0.970 53.983 53.050 -0.062 0.000 0.854 23 N CB -0.411 38.025 38.487 -0.085 0.000 0.994 23 N HN 0.409 nan 8.380 nan 0.000 0.426 24 Q N -0.350 119.359 119.800 -0.152 0.000 2.030 24 Q HA -0.186 4.163 4.340 0.015 0.000 0.204 24 Q C 1.350 177.313 176.000 -0.063 0.000 0.986 24 Q CA 1.484 57.167 55.803 -0.199 0.000 0.843 24 Q CB -0.156 28.459 28.738 -0.205 0.000 0.904 24 Q HN 0.344 nan 8.270 nan 0.000 0.420 25 Y N -0.537 119.764 120.300 0.002 0.000 2.224 25 Y HA -0.188 4.369 4.550 0.011 0.000 0.289 25 Y C 2.050 178.037 175.900 0.146 0.000 1.146 25 Y CA 0.647 58.824 58.100 0.128 0.000 1.182 25 Y CB -1.085 37.475 38.460 0.167 0.000 0.983 25 Y HN 0.226 nan 8.280 nan 0.000 0.524 26 F N -0.100 119.948 119.950 0.163 0.000 2.102 26 F HA -0.191 4.343 4.527 0.011 0.000 0.298 26 F C 2.307 178.158 175.800 0.086 0.000 1.105 26 F CA 1.069 59.140 58.000 0.118 0.000 1.239 26 F CB -0.511 38.516 39.000 0.046 0.000 0.991 26 F HN 0.041 nan 8.300 nan 0.000 0.474 27 L N -0.014 121.354 121.223 0.240 0.000 2.017 27 L HA -0.228 4.121 4.340 0.015 0.000 0.208 27 L C 2.334 179.220 176.870 0.028 0.000 1.073 27 L CA 2.067 56.972 54.840 0.107 0.000 0.745 27 L CB -1.284 40.789 42.059 0.024 0.000 0.894 27 L HN 0.244 nan 8.230 nan 0.000 0.432 28 H N -1.495 117.530 119.070 -0.076 0.000 2.289 28 H HA -0.212 4.350 4.556 0.010 0.000 0.296 28 H C 2.453 177.648 175.328 -0.222 0.000 1.091 28 H CA 1.363 57.239 56.048 -0.288 0.000 1.274 28 H CB -0.148 29.496 29.762 -0.196 0.000 1.364 28 H HN 0.495 nan 8.280 nan 0.000 0.490 29 S N 0.340 116.130 115.700 0.150 0.000 2.368 29 S HA -0.236 4.243 4.470 0.015 0.000 0.226 29 S C 2.142 176.745 174.600 0.006 0.000 1.044 29 S CA 1.658 59.948 58.200 0.150 0.000 1.062 29 S CB -0.057 63.123 63.200 -0.034 0.000 0.931 29 S HN 0.237 nan 8.310 nan 0.000 0.440 30 R N 0.343 120.769 120.500 -0.123 0.000 2.237 30 R HA 0.248 4.598 4.340 0.015 0.000 0.219 30 R C 2.230 178.399 176.300 -0.218 0.000 1.080 30 R CA 0.987 57.010 56.100 -0.129 0.000 0.995 30 R CB -0.581 29.677 30.300 -0.069 0.000 0.875 30 R HN 0.534 nan 8.270 nan 0.000 0.462 31 M N -1.830 117.554 119.600 -0.360 0.000 2.160 31 M HA -0.115 4.374 4.480 0.015 0.000 0.264 31 M C 1.338 177.086 176.300 -0.920 0.000 1.073 31 M CA 1.216 56.050 55.300 -0.778 0.000 1.142 31 M CB -0.202 31.838 32.600 -0.933 0.000 1.358 31 M HN 0.141 nan 8.290 nan 0.000 0.422 32 W N 1.429 122.442 121.300 -0.478 0.000 2.338 32 W HA -0.156 4.517 4.660 0.022 0.000 0.304 32 W C 2.002 178.454 176.519 -0.111 0.000 1.212 32 W CA 1.415 58.638 57.345 -0.204 0.000 1.264 32 W CB -1.528 27.916 29.460 -0.027 0.000 1.142 32 W HN 0.418 nan 8.180 nan 0.000 0.512 33 N N 0.302 119.064 118.700 0.104 0.000 2.043 33 N HA -0.250 4.499 4.740 0.015 0.000 0.193 33 N C 1.321 176.850 175.510 0.031 0.000 1.037 33 N CA 1.887 54.970 53.050 0.056 0.000 0.851 33 N CB -0.714 37.772 38.487 -0.002 0.000 1.027 33 N HN 0.078 nan 8.380 nan 0.000 0.422 34 D N 0.072 120.430 120.400 -0.069 0.000 2.228 34 D HA -0.188 4.461 4.640 0.015 0.000 0.203 34 D C 1.053 177.426 176.300 0.122 0.000 0.988 34 D CA 0.961 54.940 54.000 -0.036 0.000 0.864 34 D CB -0.014 40.709 40.800 -0.129 0.000 0.928 34 D HN 0.352 nan 8.370 nan 0.000 0.469 35 W N 0.041 121.404 121.300 0.104 0.000 3.047 35 W HA 0.402 5.068 4.660 0.009 0.000 0.250 35 W C 1.782 178.361 176.519 0.099 0.000 1.314 35 W CA 0.833 58.241 57.345 0.105 0.000 1.540 35 W CB -0.598 28.948 29.460 0.143 0.000 1.127 35 W HN 0.246 nan 8.180 nan 0.000 0.679 36 G N 0.557 109.525 108.800 0.279 0.000 2.141 36 G HA2 -0.292 3.677 3.960 0.015 0.000 0.242 36 G HA3 -0.292 3.677 3.960 0.015 0.000 0.242 36 G C 0.090 175.091 174.900 0.168 0.000 0.982 36 G CA -0.246 44.966 45.100 0.187 0.000 0.662 36 G HN 0.195 nan 8.290 nan 0.000 0.527 37 L N 0.510 121.872 121.223 0.232 0.000 2.598 37 L HA 0.324 4.673 4.340 0.015 0.000 0.241 37 L C 1.794 178.722 176.870 0.096 0.000 1.244 37 L CA -0.378 54.556 54.840 0.158 0.000 1.198 37 L CB 0.340 42.543 42.059 0.239 0.000 1.448 37 L HN 0.128 nan 8.230 nan 0.000 0.406 38 K N 0.324 120.771 120.400 0.078 0.000 2.296 38 K HA -0.091 4.238 4.320 0.015 0.000 0.200 38 K C 1.985 178.615 176.600 0.050 0.000 1.048 38 K CA 0.635 56.965 56.287 0.071 0.000 0.966 38 K CB 0.202 32.744 32.500 0.071 0.000 0.754 38 K HN 0.361 nan 8.250 nan 0.000 0.466 39 R N 0.972 121.489 120.500 0.028 0.000 2.093 39 R HA 0.016 4.365 4.340 0.015 0.000 0.224 39 R C 2.021 178.359 176.300 0.064 0.000 1.101 39 R CA 0.661 56.782 56.100 0.035 0.000 0.979 39 R CB -0.013 30.267 30.300 -0.033 0.000 0.877 39 R HN 0.074 nan 8.270 nan 0.000 0.441 40 L N -0.206 120.983 121.223 -0.058 0.000 2.201 40 L HA -0.010 4.339 4.340 0.015 0.000 0.212 40 L C 2.381 179.207 176.870 -0.073 0.000 1.105 40 L CA 1.199 55.845 54.840 -0.323 0.000 0.775 40 L CB -0.409 40.958 42.059 -1.154 0.000 0.913 40 L HN 0.428 nan 8.230 nan 0.000 0.440 41 G N -0.595 108.261 108.800 0.094 0.000 2.404 41 G HA2 -0.238 3.731 3.960 0.015 0.000 0.215 41 G HA3 -0.238 3.731 3.960 0.015 0.000 0.215 41 G C 1.748 176.755 174.900 0.178 0.000 1.174 41 G CA 0.741 45.975 45.100 0.225 0.000 0.780 41 G HN 0.451 nan 8.290 nan 0.000 0.537 42 A N 0.228 123.131 122.820 0.137 0.000 1.898 42 A HA -0.060 4.269 4.320 0.015 0.000 0.216 42 A C 2.076 179.846 177.584 0.310 0.000 1.181 42 A CA 2.009 54.157 52.037 0.185 0.000 0.620 42 A CB -0.814 18.268 19.000 0.136 0.000 0.819 42 A HN 0.564 nan 8.150 nan 0.000 0.442 43 H N -0.727 118.421 119.070 0.130 0.000 2.353 43 H HA -0.138 4.427 4.556 0.014 0.000 0.300 43 H C 2.023 177.395 175.328 0.074 0.000 1.090 43 H CA 1.954 58.032 56.048 0.050 0.000 1.327 43 H CB 0.030 29.749 29.762 -0.071 0.000 1.383 43 H HN 0.478 nan 8.280 nan 0.000 0.508 44 E N -0.502 119.882 120.200 0.307 0.000 2.268 44 E HA -0.188 4.171 4.350 0.015 0.000 0.195 44 E C 1.806 178.521 176.600 0.191 0.000 0.995 44 E CA 1.026 57.611 56.400 0.308 0.000 0.836 44 E CB -0.429 29.596 29.700 0.541 0.000 0.763 44 E HN 0.711 nan 8.360 nan 0.000 0.491 45 Y N -0.708 119.598 120.300 0.010 0.000 2.337 45 Y HA -0.088 4.471 4.550 0.015 0.000 0.293 45 Y C 1.700 177.490 175.900 -0.183 0.000 1.123 45 Y CA 1.937 59.952 58.100 -0.141 0.000 1.201 45 Y CB -0.219 38.102 38.460 -0.232 0.000 1.011 45 Y HN 0.169 nan 8.280 nan 0.000 0.545 46 H N -0.027 118.972 119.070 -0.120 0.000 2.363 46 H HA -0.090 4.475 4.556 0.015 0.000 0.301 46 H C 2.051 177.200 175.328 -0.298 0.000 1.074 46 H CA 1.606 57.498 56.048 -0.260 0.000 1.354 46 H CB 0.045 29.654 29.762 -0.255 0.000 1.397 46 H HN 0.252 nan 8.280 nan 0.000 0.516 47 E N 0.098 120.177 120.200 -0.202 0.000 2.130 47 E HA -0.211 4.148 4.350 0.015 0.000 0.196 47 E C 2.358 178.959 176.600 0.000 0.000 0.998 47 E CA 1.255 57.507 56.400 -0.247 0.000 0.806 47 E CB -0.383 29.074 29.700 -0.405 0.000 0.738 47 E HN 0.334 nan 8.360 nan 0.000 0.459 48 S N 0.206 115.933 115.700 0.046 0.000 2.357 48 S HA -0.080 4.399 4.470 0.015 0.000 0.221 48 S C 2.007 176.564 174.600 -0.072 0.000 1.031 48 S CA 0.501 58.769 58.200 0.114 0.000 0.982 48 S CB -0.031 63.264 63.200 0.159 0.000 0.853 48 S HN 0.095 nan 8.310 nan 0.000 0.458 49 I N 2.317 122.729 120.570 -0.262 0.000 2.194 49 I HA -0.171 4.008 4.170 0.015 0.000 0.246 49 I C 1.904 177.895 176.117 -0.210 0.000 1.093 49 I CA 1.603 62.737 61.300 -0.277 0.000 1.355 49 I CB -1.517 36.241 38.000 -0.404 0.000 1.046 49 I HN 0.323 nan 8.210 nan 0.000 0.413 50 D N 0.630 120.899 120.400 -0.220 0.000 2.218 50 D HA -0.144 4.505 4.640 0.015 0.000 0.204 50 D C 2.130 178.153 176.300 -0.462 0.000 0.976 50 D CA 0.807 54.610 54.000 -0.327 0.000 0.853 50 D CB -0.078 40.547 40.800 -0.293 0.000 0.939 50 D HN 0.357 nan 8.370 nan 0.000 0.481 51 E N -0.140 119.938 120.200 -0.203 0.000 2.216 51 E HA 0.006 4.365 4.350 0.015 0.000 0.192 51 E C 2.155 178.706 176.600 -0.081 0.000 0.988 51 E CA 0.232 56.578 56.400 -0.090 0.000 0.834 51 E CB -0.103 29.600 29.700 0.006 0.000 0.772 51 E HN 0.430 nan 8.360 nan 0.000 0.479 52 M N 0.440 119.976 119.600 -0.107 0.000 2.213 52 M HA -0.144 4.345 4.480 0.015 0.000 0.263 52 M C 2.034 178.294 176.300 -0.067 0.000 1.062 52 M CA 1.401 56.651 55.300 -0.083 0.000 1.105 52 M CB -0.321 32.221 32.600 -0.097 0.000 1.385 52 M HN -0.030 nan 8.290 nan 0.000 0.417 53 K N -0.528 119.804 120.400 -0.114 0.000 2.021 53 K HA -0.060 4.270 4.320 0.015 0.000 0.205 53 K C 1.712 178.330 176.600 0.030 0.000 1.047 53 K CA 1.068 57.315 56.287 -0.068 0.000 0.943 53 K CB -0.355 32.081 32.500 -0.107 0.000 0.725 53 K HN 0.440 nan 8.250 nan 0.000 0.439 54 H N 0.390 119.460 119.070 -0.001 0.000 2.297 54 H HA -0.245 4.319 4.556 0.013 0.000 0.289 54 H C 2.145 177.475 175.328 0.004 0.000 1.105 54 H CA 1.114 57.167 56.048 0.008 0.000 1.219 54 H CB -0.132 29.641 29.762 0.017 0.000 1.351 54 H HN 0.318 nan 8.280 nan 0.000 0.481 55 A N 0.767 123.661 122.820 0.123 0.000 1.908 55 A HA -0.257 4.072 4.320 0.015 0.000 0.218 55 A C 2.063 179.671 177.584 0.041 0.000 1.181 55 A CA 2.008 54.080 52.037 0.059 0.000 0.627 55 A CB -0.449 18.562 19.000 0.019 0.000 0.818 55 A HN 0.443 nan 8.150 nan 0.000 0.445 56 D N -0.530 119.890 120.400 0.033 0.000 2.117 56 D HA -0.137 4.512 4.640 0.015 0.000 0.197 56 D C 1.934 178.256 176.300 0.036 0.000 0.987 56 D CA 1.248 55.263 54.000 0.024 0.000 0.829 56 D CB -0.053 40.754 40.800 0.012 0.000 0.961 56 D HN 0.193 nan 8.370 nan 0.000 0.460 57 K N -0.116 120.316 120.400 0.053 0.000 2.097 57 K HA -0.057 4.272 4.320 0.015 0.000 0.206 57 K C 2.344 178.972 176.600 0.047 0.000 1.049 57 K CA 0.522 56.839 56.287 0.050 0.000 0.933 57 K CB -0.398 32.143 32.500 0.069 0.000 0.717 57 K HN 0.311 nan 8.250 nan 0.000 0.442 58 L N 0.439 121.692 121.223 0.050 0.000 2.109 58 L HA -0.066 4.283 4.340 0.015 0.000 0.207 58 L C 2.340 179.238 176.870 0.047 0.000 1.086 58 L CA 0.692 55.561 54.840 0.047 0.000 0.760 58 L CB -0.369 41.715 42.059 0.042 0.000 0.910 58 L HN 0.050 nan 8.230 nan 0.000 0.437 59 I N -0.152 120.442 120.570 0.039 0.000 2.335 59 I HA -0.298 3.881 4.170 0.015 0.000 0.251 59 I C 2.336 178.481 176.117 0.048 0.000 1.129 59 I CA 1.431 62.752 61.300 0.035 0.000 1.402 59 I CB -0.274 37.740 38.000 0.023 0.000 1.069 59 I HN 0.339 nan 8.210 nan 0.000 0.424 60 E N 0.224 120.455 120.200 0.050 0.000 2.076 60 E HA -0.209 4.150 4.350 0.015 0.000 0.190 60 E C 2.215 178.879 176.600 0.106 0.000 0.979 60 E CA 0.589 57.026 56.400 0.062 0.000 0.807 60 E CB -0.013 29.708 29.700 0.034 0.000 0.761 60 E HN 0.184 nan 8.360 nan 0.000 0.454 61 R N 1.319 121.879 120.500 0.101 0.000 2.073 61 R HA -0.098 4.251 4.340 0.015 0.000 0.234 61 R C 1.981 178.387 176.300 0.176 0.000 1.134 61 R CA 1.297 57.493 56.100 0.160 0.000 0.952 61 R CB -0.587 29.780 30.300 0.113 0.000 0.850 61 R HN 0.158 nan 8.270 nan 0.000 0.433 62 I N -0.131 120.502 120.570 0.105 0.000 2.142 62 I HA -0.281 3.898 4.170 0.015 0.000 0.240 62 I C 1.746 177.904 176.117 0.069 0.000 1.078 62 I CA 0.841 62.184 61.300 0.073 0.000 1.343 62 I CB -0.296 37.731 38.000 0.046 0.000 1.046 62 I HN 0.165 nan 8.210 nan 0.000 0.405 63 L N 0.003 121.274 121.223 0.081 0.000 2.079 63 L HA -0.251 4.098 4.340 0.015 0.000 0.210 63 L C 2.285 179.220 176.870 0.108 0.000 1.081 63 L CA 1.930 56.815 54.840 0.075 0.000 0.752 63 L CB -1.268 40.835 42.059 0.075 0.000 0.896 63 L HN 0.277 nan 8.230 nan 0.000 0.433 64 F N -0.525 119.431 119.950 0.010 0.000 2.234 64 F HA -0.071 4.465 4.527 0.014 0.000 0.296 64 F C 1.985 177.792 175.800 0.013 0.000 1.089 64 F CA 0.961 58.968 58.000 0.012 0.000 1.343 64 F CB -0.266 38.743 39.000 0.014 0.000 1.040 64 F HN -0.061 nan 8.300 nan 0.000 0.498 65 L N 0.720 121.847 121.223 -0.160 0.000 2.700 65 L HA -0.108 4.242 4.340 0.015 0.000 0.240 65 L C 0.913 177.673 176.870 -0.184 0.000 1.162 65 L CA 1.286 55.974 54.840 -0.253 0.000 0.874 65 L CB -0.912 41.118 42.059 -0.048 0.000 1.001 65 L HN 0.348 nan 8.230 nan 0.000 0.447 66 E N -0.940 119.174 120.200 -0.144 0.000 3.628 66 E HA -0.159 4.200 4.350 0.015 0.000 0.309 66 E C 0.704 177.274 176.600 -0.050 0.000 0.839 66 E CA 0.652 56.996 56.400 -0.094 0.000 1.123 66 E CB -1.145 28.484 29.700 -0.120 0.000 1.568 66 E HN 0.580 nan 8.360 nan 0.000 0.440 67 G N -0.454 108.327 108.800 -0.033 0.000 2.537 67 G HA2 0.625 4.594 3.960 0.015 0.000 0.297 67 G HA3 0.625 4.594 3.960 0.015 0.000 0.297 67 G C -0.506 174.389 174.900 -0.008 0.000 1.310 67 G CA -0.699 44.390 45.100 -0.019 0.000 1.027 67 G HN 0.074 nan 8.290 nan 0.000 0.505 68 L N 1.085 122.303 121.223 -0.008 0.000 2.298 68 L HA 0.323 4.672 4.340 0.015 0.000 0.284 68 L C -2.255 174.613 176.870 -0.003 0.000 1.013 68 L CA -1.675 53.161 54.840 -0.006 0.000 0.824 68 L CB 2.274 44.327 42.059 -0.010 0.000 1.221 68 L HN 0.258 nan 8.230 nan 0.000 0.418 69 P HA 0.056 nan 4.420 nan 0.000 0.271 69 P C -0.866 176.431 177.300 -0.005 0.000 1.216 69 P CA -0.267 62.835 63.100 0.003 0.000 0.776 69 P CB 0.515 32.219 31.700 0.008 0.000 0.881 70 N N 3.040 121.735 118.700 -0.008 0.000 2.621 70 N HA 0.147 4.896 4.740 0.015 0.000 0.237 70 N C -0.391 175.109 175.510 -0.016 0.000 0.997 70 N CA -0.212 52.830 53.050 -0.014 0.000 0.918 70 N CB -0.071 38.406 38.487 -0.018 0.000 1.122 70 N HN 0.107 nan 8.380 nan 0.000 0.510 71 L N 2.211 123.424 121.223 -0.017 0.000 2.607 71 L HA 0.267 4.616 4.340 0.015 0.000 0.228 71 L C 1.939 178.794 176.870 -0.025 0.000 1.123 71 L CA 0.291 55.118 54.840 -0.021 0.000 0.890 71 L CB 0.081 42.128 42.059 -0.021 0.000 1.103 71 L HN 0.472 nan 8.230 nan 0.000 0.468 72 Q N -0.099 119.687 119.800 -0.023 0.000 2.212 72 Q HA 0.021 4.370 4.340 0.015 0.000 0.199 72 Q C 0.045 176.030 176.000 -0.025 0.000 0.950 72 Q CA 0.940 56.729 55.803 -0.023 0.000 0.863 72 Q CB 0.294 29.019 28.738 -0.021 0.000 0.944 72 Q HN 0.260 nan 8.270 nan 0.000 0.465 73 D N 0.658 121.043 120.400 -0.025 0.000 2.316 73 D HA 0.218 4.867 4.640 0.015 0.000 0.245 73 D C -0.979 175.304 176.300 -0.028 0.000 1.171 73 D CA -0.179 53.805 54.000 -0.026 0.000 0.856 73 D CB 1.042 41.828 40.800 -0.025 0.000 1.090 73 D HN 0.110 nan 8.370 nan 0.000 0.476 74 L N 2.952 124.158 121.223 -0.030 0.000 2.319 74 L HA 0.503 4.852 4.340 0.015 0.000 0.281 74 L C 0.677 177.528 176.870 -0.031 0.000 1.005 74 L CA -0.315 54.505 54.840 -0.034 0.000 0.828 74 L CB 1.547 43.582 42.059 -0.039 0.000 1.227 74 L HN 0.367 nan 8.230 nan 0.000 0.415 75 G N 2.931 111.712 108.800 -0.031 0.000 2.447 75 G HA2 0.078 4.048 3.960 0.015 0.000 0.269 75 G HA3 0.078 4.048 3.960 0.015 0.000 0.269 75 G C -0.675 174.209 174.900 -0.027 0.000 1.455 75 G CA -0.528 44.557 45.100 -0.026 0.000 1.061 75 G HN 0.649 nan 8.290 nan 0.000 0.545 76 K N -0.583 119.804 120.400 -0.021 0.000 2.258 76 K HA 0.355 4.684 4.320 0.015 0.000 0.284 76 K C -0.422 176.163 176.600 -0.025 0.000 1.051 76 K CA -0.473 55.803 56.287 -0.018 0.000 0.923 76 K CB 0.530 33.025 32.500 -0.008 0.000 1.046 76 K HN 0.060 nan 8.250 nan 0.000 0.474 77 L N 5.319 126.523 121.223 -0.033 0.000 2.416 77 L HA 0.206 4.555 4.340 0.015 0.000 0.272 77 L C -0.115 176.741 176.870 -0.024 0.000 1.161 77 L CA 0.360 55.172 54.840 -0.047 0.000 0.845 77 L CB 0.489 42.512 42.059 -0.060 0.000 1.119 77 L HN 0.619 nan 8.230 nan 0.000 0.464 78 L N 5.453 126.665 121.223 -0.019 0.000 2.407 78 L HA 0.314 4.663 4.340 0.015 0.000 0.261 78 L C -0.521 176.387 176.870 0.064 0.000 1.108 78 L CA -0.380 54.479 54.840 0.032 0.000 0.995 78 L CB 0.174 42.273 42.059 0.066 0.000 1.349 78 L HN 0.366 nan 8.230 nan 0.000 0.423 79 I N 2.031 122.641 120.570 0.066 0.000 2.291 79 I HA 0.255 4.434 4.170 0.015 0.000 0.290 79 I C 1.180 177.425 176.117 0.213 0.000 1.050 79 I CA -0.064 61.328 61.300 0.154 0.000 1.245 79 I CB 0.764 38.801 38.000 0.062 0.000 1.405 79 I HN 0.334 nan 8.210 nan 0.000 0.478 80 G N 5.359 114.343 108.800 0.307 0.000 2.651 80 G HA2 0.276 4.245 3.960 0.015 0.000 0.260 80 G HA3 0.276 4.245 3.960 0.015 0.000 0.260 80 G C 0.482 175.434 174.900 0.088 0.000 1.216 80 G CA -0.262 44.901 45.100 0.105 0.000 0.913 80 G HN 0.721 nan 8.290 nan 0.000 0.535 81 E N -1.000 119.249 120.200 0.082 0.000 2.539 81 E HA 0.112 4.471 4.350 0.015 0.000 0.215 81 E C -0.159 176.524 176.600 0.138 0.000 0.965 81 E CA -0.055 56.421 56.400 0.126 0.000 1.019 81 E CB 0.424 30.170 29.700 0.076 0.000 1.059 81 E HN 0.614 nan 8.360 nan 0.000 0.496 82 N N -1.272 117.484 118.700 0.093 0.000 2.825 82 N HA 0.135 4.884 4.740 0.015 0.000 0.253 82 N C 0.295 175.894 175.510 0.148 0.000 1.426 82 N CA -0.606 52.492 53.050 0.080 0.000 0.851 82 N CB 0.786 39.251 38.487 -0.037 0.000 1.470 82 N HN -0.347 nan 8.380 nan 0.000 0.517 83 T N -0.392 114.334 114.554 0.286 0.000 2.653 83 T HA -0.285 4.074 4.350 0.015 0.000 0.268 83 T C 1.439 176.283 174.700 0.240 0.000 1.035 83 T CA 2.231 64.614 62.100 0.472 0.000 1.154 83 T CB -0.429 68.738 68.868 0.498 0.000 0.862 83 T HN 0.646 nan 8.240 nan 0.000 0.441 84 Q N 0.485 120.342 119.800 0.095 0.000 2.050 84 Q HA -0.138 4.212 4.340 0.015 0.000 0.202 84 Q C 2.323 178.334 176.000 0.019 0.000 0.980 84 Q CA 1.631 57.442 55.803 0.013 0.000 0.840 84 Q CB -0.058 28.664 28.738 -0.026 0.000 0.898 84 Q HN 0.578 nan 8.270 nan 0.000 0.424 85 E N -0.336 119.878 120.200 0.024 0.000 2.058 85 E HA -0.232 4.127 4.350 0.015 0.000 0.194 85 E C 2.037 178.650 176.600 0.021 0.000 0.997 85 E CA 1.587 58.000 56.400 0.022 0.000 0.801 85 E CB -0.104 29.612 29.700 0.027 0.000 0.746 85 E HN 0.451 nan 8.360 nan 0.000 0.450 86 M N 0.355 119.927 119.600 -0.047 0.000 2.080 86 M HA -0.217 4.272 4.480 0.015 0.000 0.260 86 M C 2.317 178.623 176.300 0.011 0.000 1.068 86 M CA 1.438 56.589 55.300 -0.249 0.000 1.109 86 M CB -0.301 31.848 32.600 -0.752 0.000 1.342 86 M HN 0.112 nan 8.290 nan 0.000 0.405 87 L N -0.592 120.701 121.223 0.117 0.000 2.046 87 L HA -0.242 4.107 4.340 0.015 0.000 0.208 87 L C 2.652 179.556 176.870 0.056 0.000 1.077 87 L CA 1.220 56.127 54.840 0.112 0.000 0.747 87 L CB -0.703 41.369 42.059 0.022 0.000 0.896 87 L HN 0.313 nan 8.230 nan 0.000 0.432 88 Q N -0.324 119.499 119.800 0.039 0.000 2.079 88 Q HA -0.165 4.184 4.340 0.015 0.000 0.200 88 Q C 2.353 178.395 176.000 0.070 0.000 0.974 88 Q CA 1.941 57.762 55.803 0.030 0.000 0.840 88 Q CB -0.427 28.320 28.738 0.015 0.000 0.898 88 Q HN 0.494 nan 8.270 nan 0.000 0.430 89 C N 0.963 120.332 119.300 0.115 0.000 2.413 89 C HA -0.143 4.326 4.460 0.015 0.000 0.276 89 C C 2.036 177.150 174.990 0.207 0.000 1.248 89 C CA 0.981 60.100 59.018 0.169 0.000 1.742 89 C CB -0.978 26.916 27.740 0.258 0.000 2.017 89 C HN 0.585 nan 8.230 nan 0.000 0.481 90 D N 0.556 121.107 120.400 0.252 0.000 2.117 90 D HA -0.089 4.560 4.640 0.015 0.000 0.198 90 D C 1.931 178.303 176.300 0.120 0.000 0.982 90 D CA 0.715 54.880 54.000 0.275 0.000 0.828 90 D CB -0.692 40.214 40.800 0.176 0.000 0.967 90 D HN 0.286 nan 8.370 nan 0.000 0.464 91 L N 1.500 122.748 121.223 0.042 0.000 2.012 91 L HA -0.159 4.190 4.340 0.015 0.000 0.210 91 L C 1.516 178.408 176.870 0.036 0.000 1.073 91 L CA 1.748 56.587 54.840 -0.001 0.000 0.748 91 L CB -0.965 41.083 42.059 -0.019 0.000 0.891 91 L HN -0.107 nan 8.230 nan 0.000 0.431 92 N N -0.480 118.254 118.700 0.056 0.000 2.120 92 N HA -0.186 4.563 4.740 0.015 0.000 0.188 92 N C 1.781 177.331 175.510 0.068 0.000 1.024 92 N CA 1.645 54.728 53.050 0.055 0.000 0.852 92 N CB -0.495 38.026 38.487 0.056 0.000 1.003 92 N HN 0.382 nan 8.380 nan 0.000 0.424 93 L N 1.380 122.662 121.223 0.099 0.000 2.156 93 L HA 0.013 4.362 4.340 0.015 0.000 0.208 93 L C 1.840 178.782 176.870 0.120 0.000 1.095 93 L CA 1.538 56.441 54.840 0.105 0.000 0.770 93 L CB -0.260 41.878 42.059 0.132 0.000 0.914 93 L HN 0.011 nan 8.230 nan 0.000 0.439 94 E N -0.200 120.082 120.200 0.137 0.000 2.107 94 E HA -0.137 4.222 4.350 0.015 0.000 0.191 94 E C 2.242 178.895 176.600 0.089 0.000 0.982 94 E CA 1.297 57.778 56.400 0.135 0.000 0.809 94 E CB -0.268 29.492 29.700 0.100 0.000 0.756 94 E HN 0.523 nan 8.360 nan 0.000 0.459 95 L N 0.825 122.085 121.223 0.063 0.000 2.141 95 L HA -0.162 4.188 4.340 0.015 0.000 0.209 95 L C 2.442 179.341 176.870 0.048 0.000 1.094 95 L CA 0.950 55.819 54.840 0.048 0.000 0.763 95 L CB -0.311 41.769 42.059 0.035 0.000 0.908 95 L HN -0.001 nan 8.230 nan 0.000 0.437 96 K N 0.733 121.164 120.400 0.051 0.000 2.116 96 K HA -0.015 4.314 4.320 0.015 0.000 0.203 96 K C 2.031 178.660 176.600 0.048 0.000 1.052 96 K CA 1.367 57.681 56.287 0.045 0.000 0.952 96 K CB -0.267 32.257 32.500 0.040 0.000 0.729 96 K HN 0.156 nan 8.250 nan 0.000 0.446 97 A N -0.253 122.604 122.820 0.062 0.000 1.902 97 A HA -0.132 4.197 4.320 0.015 0.000 0.217 97 A C 2.340 179.957 177.584 0.056 0.000 1.181 97 A CA 2.225 54.300 52.037 0.063 0.000 0.623 97 A CB -1.218 17.835 19.000 0.089 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.443 98 T N -0.658 113.932 114.554 0.060 0.000 2.746 98 T HA -0.143 4.216 4.350 0.015 0.000 0.267 98 T C 2.010 176.733 174.700 0.038 0.000 1.039 98 T CA 1.917 64.047 62.100 0.050 0.000 1.142 98 T CB -0.178 68.723 68.868 0.054 0.000 0.866 98 T HN 0.657 nan 8.240 nan 0.000 0.444 99 K N 0.808 121.230 120.400 0.038 0.000 2.002 99 K HA -0.132 4.198 4.320 0.015 0.000 0.209 99 K C 1.799 178.421 176.600 0.036 0.000 1.048 99 K CA 1.932 58.239 56.287 0.033 0.000 0.930 99 K CB -0.206 32.313 32.500 0.032 0.000 0.714 99 K HN 0.108 nan 8.250 nan 0.000 0.438 100 D N 0.388 120.813 120.400 0.042 0.000 2.221 100 D HA -0.148 4.501 4.640 0.015 0.000 0.204 100 D C 1.665 177.993 176.300 0.047 0.000 0.982 100 D CA 0.721 54.754 54.000 0.055 0.000 0.857 100 D CB -0.031 40.803 40.800 0.055 0.000 0.934 100 D HN 0.142 nan 8.370 nan 0.000 0.475 101 L N 0.331 121.571 121.223 0.029 0.000 2.131 101 L HA 0.058 4.407 4.340 0.015 0.000 0.206 101 L C 2.132 178.997 176.870 -0.008 0.000 1.087 101 L CA 1.303 56.149 54.840 0.010 0.000 0.767 101 L CB -0.344 41.721 42.059 0.011 0.000 0.917 101 L HN -0.118 nan 8.230 nan 0.000 0.441 102 R N -0.686 119.815 120.500 0.002 0.000 2.120 102 R HA -0.160 4.189 4.340 0.015 0.000 0.234 102 R C 2.060 178.346 176.300 -0.023 0.000 1.123 102 R CA 1.356 57.454 56.100 -0.004 0.000 0.975 102 R CB -0.087 30.218 30.300 0.010 0.000 0.866 102 R HN 0.429 nan 8.270 nan 0.000 0.446 103 E N 0.143 120.330 120.200 -0.021 0.000 2.072 103 E HA -0.106 4.253 4.350 0.015 0.000 0.190 103 E C 1.952 178.429 176.600 -0.205 0.000 0.982 103 E CA 1.088 57.463 56.400 -0.042 0.000 0.803 103 E CB -0.008 29.718 29.700 0.043 0.000 0.755 103 E HN 0.340 nan 8.360 nan 0.000 0.453 104 A N 0.658 123.303 122.820 -0.291 0.000 1.969 104 A HA -0.148 4.181 4.320 0.015 0.000 0.218 104 A C 2.098 179.528 177.584 -0.255 0.000 1.169 104 A CA 0.937 52.641 52.037 -0.555 0.000 0.635 104 A CB -0.512 18.332 19.000 -0.260 0.000 0.810 104 A HN 0.167 nan 8.150 nan 0.000 0.445 105 I N -0.788 119.706 120.570 -0.126 0.000 2.226 105 I HA -0.207 3.972 4.170 0.015 0.000 0.245 105 I C 2.364 178.443 176.117 -0.063 0.000 1.100 105 I CA 0.900 62.161 61.300 -0.066 0.000 1.374 105 I CB -0.312 37.672 38.000 -0.027 0.000 1.057 105 I HN 0.152 nan 8.210 nan 0.000 0.413 106 V N 0.517 120.393 119.914 -0.063 0.000 2.233 106 V HA -0.393 3.736 4.120 0.015 0.000 0.247 106 V C 2.519 178.582 176.094 -0.052 0.000 1.050 106 V CA 2.572 64.848 62.300 -0.039 0.000 1.010 106 V CB -0.818 30.994 31.823 -0.018 0.000 0.637 106 V HN 0.483 nan 8.190 nan 0.000 0.444 107 H N -0.769 118.195 119.070 -0.176 0.000 2.319 107 H HA -0.244 4.322 4.556 0.016 0.000 0.297 107 H C 2.311 177.559 175.328 -0.133 0.000 1.097 107 H CA 2.590 58.551 56.048 -0.146 0.000 1.285 107 H CB -0.606 29.044 29.762 -0.187 0.000 1.368 107 H HN 0.475 nan 8.280 nan 0.000 0.495 108 C N 0.299 119.542 119.300 -0.096 0.000 2.401 108 C HA -0.158 4.311 4.460 0.015 0.000 0.276 108 C C 2.695 177.535 174.990 -0.249 0.000 1.233 108 C CA 1.530 60.462 59.018 -0.144 0.000 1.753 108 C CB -0.831 26.861 27.740 -0.080 0.000 2.029 108 C HN 0.723 nan 8.230 nan 0.000 0.478 109 E N 0.571 120.666 120.200 -0.175 0.000 2.085 109 E HA -0.233 4.126 4.350 0.015 0.000 0.194 109 E C 2.198 178.707 176.600 -0.152 0.000 0.994 109 E CA 1.540 57.856 56.400 -0.140 0.000 0.801 109 E CB -0.407 29.285 29.700 -0.013 0.000 0.743 109 E HN 0.658 nan 8.360 nan 0.000 0.453 110 Q N -0.345 119.326 119.800 -0.215 0.000 2.050 110 Q HA -0.116 4.233 4.340 0.015 0.000 0.202 110 Q C 2.014 177.736 176.000 -0.463 0.000 0.980 110 Q CA 2.066 57.708 55.803 -0.268 0.000 0.840 110 Q CB 0.100 28.667 28.738 -0.285 0.000 0.898 110 Q HN 0.425 nan 8.270 nan 0.000 0.424 111 V N -3.869 115.737 119.914 -0.514 0.000 3.623 111 V HA 0.078 4.207 4.120 0.015 0.000 0.271 111 V C -0.218 175.626 176.094 -0.417 0.000 1.248 111 V CA 0.850 62.848 62.300 -0.502 0.000 1.156 111 V CB -0.923 30.677 31.823 -0.372 0.000 0.870 111 V HN 0.547 nan 8.190 nan 0.000 0.453 112 H N -0.778 118.034 119.070 -0.431 0.000 2.976 112 H HA -0.142 4.423 4.556 0.015 0.000 0.273 112 H C -0.011 174.911 175.328 -0.677 0.000 1.259 112 H CA 0.548 56.171 56.048 -0.708 0.000 1.122 112 H CB -1.213 28.423 29.762 -0.210 0.000 1.298 112 H HN 0.625 nan 8.280 nan 0.000 0.379 113 D N 0.191 120.340 120.400 -0.418 0.000 2.518 113 D HA 0.107 4.756 4.640 0.015 0.000 0.230 113 D C 0.418 176.625 176.300 -0.154 0.000 1.138 113 D CA -0.308 53.591 54.000 -0.167 0.000 0.964 113 D CB -0.096 40.665 40.800 -0.066 0.000 1.011 113 D HN 0.322 nan 8.370 nan 0.000 0.517 114 Y N 1.263 121.598 120.300 0.059 0.000 2.517 114 Y HA -0.008 4.551 4.550 0.016 0.000 0.281 114 Y C 2.224 178.144 175.900 0.034 0.000 1.125 114 Y CA 0.091 58.215 58.100 0.039 0.000 1.283 114 Y CB 0.157 38.632 38.460 0.025 0.000 1.042 114 Y HN 0.224 nan 8.280 nan 0.000 0.547 115 V N -1.355 118.667 119.914 0.180 0.000 2.323 115 V HA -0.227 3.902 4.120 0.015 0.000 0.244 115 V C 2.228 178.373 176.094 0.084 0.000 1.041 115 V CA 2.027 64.395 62.300 0.115 0.000 1.025 115 V CB -0.739 31.148 31.823 0.106 0.000 0.656 115 V HN 0.285 nan 8.190 nan 0.000 0.451 116 S N -0.616 115.133 115.700 0.081 0.000 2.400 116 S HA -0.242 4.237 4.470 0.015 0.000 0.232 116 S C 2.112 176.736 174.600 0.040 0.000 1.025 116 S CA 1.800 60.036 58.200 0.060 0.000 0.993 116 S CB -0.369 62.864 63.200 0.056 0.000 0.808 116 S HN 0.528 nan 8.310 nan 0.000 0.478 117 R N 0.886 121.412 120.500 0.043 0.000 2.073 117 R HA -0.100 4.249 4.340 0.015 0.000 0.229 117 R C 1.836 178.162 176.300 0.043 0.000 1.120 117 R CA 1.691 57.813 56.100 0.036 0.000 0.967 117 R CB -0.339 29.996 30.300 0.059 0.000 0.862 117 R HN 0.240 nan 8.270 nan 0.000 0.436 118 D N 0.382 120.818 120.400 0.060 0.000 2.178 118 D HA -0.137 4.512 4.640 0.015 0.000 0.202 118 D C 1.955 178.270 176.300 0.026 0.000 0.974 118 D CA 0.607 54.635 54.000 0.046 0.000 0.841 118 D CB 0.029 40.860 40.800 0.052 0.000 0.953 118 D HN 0.208 nan 8.370 nan 0.000 0.478 119 L N -0.047 121.191 121.223 0.024 0.000 1.970 119 L HA -0.180 4.169 4.340 0.015 0.000 0.212 119 L C 2.253 179.114 176.870 -0.015 0.000 1.071 119 L CA 1.154 55.999 54.840 0.009 0.000 0.751 119 L CB -0.243 41.827 42.059 0.018 0.000 0.889 119 L HN 0.163 nan 8.230 nan 0.000 0.432 120 L N -0.404 120.813 121.223 -0.011 0.000 2.131 120 L HA -0.246 4.103 4.340 0.015 0.000 0.210 120 L C 2.905 179.756 176.870 -0.031 0.000 1.092 120 L CA 1.383 56.205 54.840 -0.029 0.000 0.759 120 L CB -0.654 41.396 42.059 -0.016 0.000 0.903 120 L HN 0.178 nan 8.230 nan 0.000 0.435 121 K N -0.478 119.916 120.400 -0.010 0.000 2.148 121 K HA -0.151 4.178 4.320 0.015 0.000 0.204 121 K C 1.564 178.161 176.600 -0.005 0.000 1.050 121 K CA 1.501 57.788 56.287 -0.000 0.000 0.942 121 K CB -0.331 32.178 32.500 0.016 0.000 0.724 121 K HN 0.379 nan 8.250 nan 0.000 0.446 122 D N 0.381 120.774 120.400 -0.012 0.000 2.091 122 D HA 0.048 4.697 4.640 0.015 0.000 0.199 122 D C 1.998 178.270 176.300 -0.047 0.000 0.980 122 D CA 1.666 55.661 54.000 -0.008 0.000 0.831 122 D CB -0.252 40.552 40.800 0.007 0.000 0.987 122 D HN 0.378 nan 8.370 nan 0.000 0.460 123 I N 0.855 121.339 120.570 -0.143 0.000 2.236 123 I HA -0.278 3.902 4.170 0.015 0.000 0.249 123 I C 2.379 178.396 176.117 -0.167 0.000 1.102 123 I CA 0.622 61.711 61.300 -0.351 0.000 1.365 123 I CB -0.139 37.618 38.000 -0.405 0.000 1.051 123 I HN 0.047 nan 8.210 nan 0.000 0.420 124 L N 0.879 122.062 121.223 -0.067 0.000 2.072 124 L HA -0.186 4.164 4.340 0.015 0.000 0.205 124 L C 2.464 179.352 176.870 0.030 0.000 1.079 124 L CA 1.871 56.707 54.840 -0.006 0.000 0.752 124 L CB -0.745 41.316 42.059 0.003 0.000 0.906 124 L HN 0.238 nan 8.230 nan 0.000 0.436 125 E N -1.031 119.186 120.200 0.028 0.000 2.209 125 E HA -0.252 4.107 4.350 0.015 0.000 0.196 125 E C 2.121 178.771 176.600 0.083 0.000 0.993 125 E CA 1.242 57.673 56.400 0.051 0.000 0.819 125 E CB -0.115 29.611 29.700 0.043 0.000 0.745 125 E HN 0.640 nan 8.360 nan 0.000 0.477 126 S N -0.007 115.749 115.700 0.093 0.000 2.395 126 S HA -0.085 4.394 4.470 0.015 0.000 0.225 126 S C 1.696 176.420 174.600 0.206 0.000 1.027 126 S CA 0.690 58.987 58.200 0.162 0.000 0.965 126 S CB -0.087 63.268 63.200 0.259 0.000 0.812 126 S HN 0.241 nan 8.310 nan 0.000 0.482 127 E N 1.512 121.823 120.200 0.185 0.000 2.150 127 E HA -0.069 4.290 4.350 0.015 0.000 0.193 127 E C 2.001 178.722 176.600 0.203 0.000 0.985 127 E CA 0.989 57.529 56.400 0.232 0.000 0.814 127 E CB -0.363 29.444 29.700 0.178 0.000 0.752 127 E HN 0.755 nan 8.360 nan 0.000 0.466 128 E N 0.769 121.054 120.200 0.142 0.000 2.152 128 E HA -0.134 4.225 4.350 0.015 0.000 0.192 128 E C 1.908 178.594 176.600 0.142 0.000 0.983 128 E CA 0.499 56.970 56.400 0.118 0.000 0.818 128 E CB -0.013 29.736 29.700 0.083 0.000 0.758 128 E HN 0.329 nan 8.360 nan 0.000 0.467 129 E N 0.019 120.316 120.200 0.161 0.000 2.110 129 E HA -0.197 4.162 4.350 0.015 0.000 0.193 129 E C 1.976 178.736 176.600 0.267 0.000 0.988 129 E CA 0.836 57.342 56.400 0.175 0.000 0.804 129 E CB -0.084 29.702 29.700 0.143 0.000 0.745 129 E HN 0.376 nan 8.360 nan 0.000 0.458 130 H N -0.193 118.973 119.070 0.161 0.000 2.395 130 H HA -0.044 4.522 4.556 0.016 0.000 0.299 130 H C 2.128 177.586 175.328 0.217 0.000 1.070 130 H CA 0.844 57.012 56.048 0.201 0.000 1.356 130 H CB 0.215 30.090 29.762 0.188 0.000 1.401 130 H HN 0.119 nan 8.280 nan 0.000 0.524 131 I N 0.581 121.237 120.570 0.142 0.000 2.252 131 I HA -0.237 3.942 4.170 0.015 0.000 0.245 131 I C 2.337 178.490 176.117 0.061 0.000 1.102 131 I CA 1.340 62.662 61.300 0.037 0.000 1.385 131 I CB -0.175 37.853 38.000 0.046 0.000 1.064 131 I HN 0.318 nan 8.210 nan 0.000 0.414 132 D N 0.298 120.765 120.400 0.111 0.000 2.116 132 D HA -0.309 4.340 4.640 0.015 0.000 0.193 132 D C 2.108 178.478 176.300 0.116 0.000 0.998 132 D CA 1.643 55.703 54.000 0.099 0.000 0.836 132 D CB -0.263 40.608 40.800 0.117 0.000 0.951 132 D HN 0.387 nan 8.370 nan 0.000 0.449 133 Y N 0.416 120.760 120.300 0.073 0.000 2.081 133 Y HA -0.210 4.348 4.550 0.013 0.000 0.280 133 Y C 2.025 177.922 175.900 -0.005 0.000 1.163 133 Y CA 1.444 59.577 58.100 0.055 0.000 1.135 133 Y CB -0.661 37.889 38.460 0.149 0.000 0.970 133 Y HN 0.022 nan 8.280 nan 0.000 0.498 134 L N 0.973 122.083 121.223 -0.190 0.000 2.046 134 L HA -0.186 4.163 4.340 0.015 0.000 0.208 134 L C 2.368 179.088 176.870 -0.249 0.000 1.077 134 L CA 1.889 56.544 54.840 -0.310 0.000 0.747 134 L CB -1.339 40.620 42.059 -0.166 0.000 0.896 134 L HN 0.395 nan 8.230 nan 0.000 0.432 135 E N -1.354 118.759 120.200 -0.144 0.000 2.047 135 E HA -0.181 4.178 4.350 0.015 0.000 0.191 135 E C 1.951 178.469 176.600 -0.136 0.000 0.987 135 E CA 1.697 58.030 56.400 -0.112 0.000 0.799 135 E CB -0.111 29.555 29.700 -0.056 0.000 0.752 135 E HN 0.453 nan 8.360 nan 0.000 0.449 136 T N 1.517 115.991 114.554 -0.133 0.000 2.759 136 T HA -0.173 4.186 4.350 0.015 0.000 0.269 136 T C 1.770 176.363 174.700 -0.177 0.000 1.042 136 T CA 1.095 63.123 62.100 -0.119 0.000 1.140 136 T CB -0.112 68.715 68.868 -0.068 0.000 0.864 136 T HN 0.084 nan 8.240 nan 0.000 0.455 137 Q N 0.392 120.001 119.800 -0.318 0.000 2.079 137 Q HA 0.079 4.429 4.340 0.015 0.000 0.200 137 Q C 2.392 178.141 176.000 -0.419 0.000 0.974 137 Q CA 0.754 56.342 55.803 -0.360 0.000 0.840 137 Q CB -0.763 27.665 28.738 -0.517 0.000 0.898 137 Q HN 0.347 nan 8.270 nan 0.000 0.430 138 L N 0.392 121.423 121.223 -0.320 0.000 2.079 138 L HA -0.083 4.266 4.340 0.015 0.000 0.210 138 L C 2.232 178.974 176.870 -0.212 0.000 1.081 138 L CA 2.062 56.747 54.840 -0.258 0.000 0.752 138 L CB -1.545 40.412 42.059 -0.170 0.000 0.896 138 L HN 0.297 nan 8.230 nan 0.000 0.433 139 G N -1.486 107.214 108.800 -0.167 0.000 2.403 139 G HA2 -0.164 3.805 3.960 0.015 0.000 0.216 139 G HA3 -0.164 3.805 3.960 0.015 0.000 0.216 139 G C 1.749 176.586 174.900 -0.106 0.000 1.154 139 G CA 0.370 45.402 45.100 -0.113 0.000 0.784 139 G HN 0.338 nan 8.290 nan 0.000 0.538 140 L N 0.184 121.335 121.223 -0.120 0.000 2.093 140 L HA 0.041 4.390 4.340 0.015 0.000 0.208 140 L C 2.813 179.636 176.870 -0.079 0.000 1.085 140 L CA 0.486 55.303 54.840 -0.038 0.000 0.755 140 L CB -0.282 41.832 42.059 0.093 0.000 0.904 140 L HN 0.184 nan 8.230 nan 0.000 0.435 141 I N -0.427 119.966 120.570 -0.294 0.000 2.194 141 I HA -0.348 3.832 4.170 0.015 0.000 0.246 141 I C 2.614 178.660 176.117 -0.119 0.000 1.093 141 I CA 1.228 62.358 61.300 -0.283 0.000 1.355 141 I CB -0.310 37.441 38.000 -0.415 0.000 1.046 141 I HN 0.414 nan 8.210 nan 0.000 0.413 142 Q N 0.786 120.522 119.800 -0.106 0.000 2.167 142 Q HA -0.140 4.209 4.340 0.015 0.000 0.202 142 Q C 2.023 178.002 176.000 -0.034 0.000 0.970 142 Q CA 1.336 57.102 55.803 -0.062 0.000 0.855 142 Q CB -0.245 28.457 28.738 -0.061 0.000 0.911 142 Q HN 0.570 nan 8.270 nan 0.000 0.438 143 K N 0.282 120.667 120.400 -0.025 0.000 2.314 143 K HA 0.026 4.355 4.320 0.015 0.000 0.198 143 K C 1.893 178.498 176.600 0.008 0.000 1.045 143 K CA 1.037 57.320 56.287 -0.007 0.000 0.988 143 K CB 0.580 33.079 32.500 -0.002 0.000 0.783 143 K HN 0.169 nan 8.250 nan 0.000 0.484 144 V N -3.637 116.290 119.914 0.022 0.000 3.562 144 V HA 0.414 4.543 4.120 0.015 0.000 0.270 144 V C 0.422 176.540 176.094 0.040 0.000 1.418 144 V CA 0.197 62.521 62.300 0.040 0.000 1.033 144 V CB 0.365 32.230 31.823 0.071 0.000 0.820 144 V HN 0.242 nan 8.190 nan 0.000 0.441 145 G N 0.485 109.302 108.800 0.029 0.000 2.617 145 G HA2 -0.033 3.936 3.960 0.015 0.000 0.686 145 G HA3 -0.033 3.936 3.960 0.015 0.000 0.686 145 G C -0.405 174.520 174.900 0.041 0.000 1.214 145 G CA -0.130 44.983 45.100 0.021 0.000 0.796 145 G HN 0.775 nan 8.290 nan 0.000 0.654 146 L N 0.586 121.819 121.223 0.017 0.000 2.042 146 L HA 0.058 4.407 4.340 0.015 0.000 0.210 146 L C 2.430 179.352 176.870 0.087 0.000 1.076 146 L CA 3.209 58.068 54.840 0.031 0.000 0.749 146 L CB -0.560 41.499 42.059 0.001 0.000 0.893 146 L HN 0.814 nan 8.230 nan 0.000 0.432 147 E N -0.998 119.235 120.200 0.055 0.000 2.051 147 E HA -0.151 4.208 4.350 0.015 0.000 0.189 147 E C 1.960 178.592 176.600 0.053 0.000 0.979 147 E CA 0.863 57.290 56.400 0.046 0.000 0.803 147 E CB -0.199 29.512 29.700 0.018 0.000 0.761 147 E HN 0.450 nan 8.360 nan 0.000 0.451 148 N N 0.773 119.504 118.700 0.052 0.000 2.037 148 N HA -0.243 4.506 4.740 0.015 0.000 0.196 148 N C 1.649 177.204 175.510 0.076 0.000 1.034 148 N CA 1.320 54.398 53.050 0.047 0.000 0.861 148 N CB -0.645 37.871 38.487 0.048 0.000 1.039 148 N HN 0.229 nan 8.380 nan 0.000 0.427 149 Y N 1.337 121.643 120.300 0.010 0.000 2.114 149 Y HA -0.157 4.403 4.550 0.016 0.000 0.282 149 Y C 2.199 178.144 175.900 0.075 0.000 1.165 149 Y CA 1.559 59.682 58.100 0.039 0.000 1.148 149 Y CB -0.386 38.060 38.460 -0.023 0.000 0.972 149 Y HN 0.049 nan 8.280 nan 0.000 0.504 150 L N 0.000 121.313 121.223 0.151 0.000 2.093 150 L HA -0.232 4.118 4.340 0.015 0.000 0.208 150 L C 2.682 179.538 176.870 -0.024 0.000 1.085 150 L CA 1.586 56.461 54.840 0.059 0.000 0.755 150 L CB -0.737 41.382 42.059 0.099 0.000 0.904 150 L HN 0.345 nan 8.230 nan 0.000 0.435 151 Q N 0.154 119.936 119.800 -0.030 0.000 2.030 151 Q HA -0.227 4.123 4.340 0.015 0.000 0.204 151 Q C 2.215 178.125 176.000 -0.149 0.000 0.986 151 Q CA 2.111 57.864 55.803 -0.084 0.000 0.843 151 Q CB -0.020 28.684 28.738 -0.056 0.000 0.904 151 Q HN 0.377 nan 8.270 nan 0.000 0.420 152 S N -0.473 115.135 115.700 -0.153 0.000 2.537 152 S HA -0.124 4.355 4.470 0.015 0.000 0.240 152 S C 0.402 174.721 174.600 -0.468 0.000 0.981 152 S CA 0.855 58.896 58.200 -0.265 0.000 0.948 152 S CB -0.178 62.858 63.200 -0.273 0.000 0.759 152 S HN 0.430 nan 8.310 nan 0.000 0.531 153 H N -1.060 117.820 119.070 -0.317 0.000 2.674 153 H HA 0.404 4.971 4.556 0.018 0.000 0.274 153 H C 1.450 176.653 175.328 -0.209 0.000 1.121 153 H CA -0.113 55.754 56.048 -0.302 0.000 1.132 153 H CB 0.146 29.639 29.762 -0.449 0.000 1.606 153 H HN 0.254 nan 8.280 nan 0.000 0.558 154 M N -0.658 118.838 119.600 -0.173 0.000 2.123 154 M HA -0.002 4.487 4.480 0.015 0.000 0.263 154 M C 0.120 176.356 176.300 -0.106 0.000 1.069 154 M CA 1.488 56.670 55.300 -0.197 0.000 1.133 154 M CB 0.176 32.514 32.600 -0.438 0.000 1.356 154 M HN 0.335 nan 8.290 nan 0.000 0.415 155 H N -0.441 118.600 119.070 -0.048 0.000 2.533 155 H HA 0.305 4.870 4.556 0.016 0.000 0.343 155 H C -0.593 174.697 175.328 -0.063 0.000 1.160 155 H CA -1.069 54.953 56.048 -0.043 0.000 1.218 155 H CB 1.271 31.006 29.762 -0.044 0.000 1.566 155 H HN 0.115 nan 8.280 nan 0.000 0.522 156 E N 0.000 120.252 120.200 0.087 0.000 2.725 156 E HA 0.000 4.359 4.350 0.015 0.000 0.291 156 E CA 0.000 56.412 56.400 0.020 0.000 0.976 156 E CB 0.000 29.708 29.700 0.014 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440