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 1gqo_1_X DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSXXXX XXXXQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.086 177.300 -0.357 0.000 1.155 1 P CA 0.000 62.955 63.100 -0.241 0.000 0.800 1 P CB 0.000 31.526 31.700 -0.290 0.000 0.726 2 H N -0.650 118.120 119.070 -0.500 0.000 2.727 2 H HA 0.641 5.197 4.556 -0.000 0.000 0.330 2 H C -1.066 174.034 175.328 -0.380 0.000 0.986 2 H CA -0.454 55.373 56.048 -0.368 0.000 1.251 2 H CB 0.786 30.511 29.762 -0.060 0.000 1.493 2 H HN 0.119 nan 8.280 nan 0.000 0.515 3 F N 3.842 123.993 119.950 0.335 0.000 2.538 3 F HA 0.293 4.820 4.527 -0.000 0.000 0.325 3 F C -0.471 175.189 175.800 -0.234 0.000 1.066 3 F CA -1.131 56.897 58.000 0.048 0.000 0.946 3 F CB 1.811 40.821 39.000 0.018 0.000 1.199 3 F HN 0.230 nan 8.300 nan 0.000 0.473 4 L N 4.358 125.373 121.223 -0.347 0.000 2.276 4 L HA 0.432 4.772 4.340 -0.000 0.000 0.286 4 L C -0.926 175.796 176.870 -0.248 0.000 1.061 4 L CA -0.647 53.836 54.840 -0.596 0.000 0.807 4 L CB 0.755 42.348 42.059 -0.776 0.000 1.177 4 L HN 0.461 nan 8.230 nan 0.000 0.429 5 I N 6.931 127.352 120.570 -0.248 0.000 2.330 5 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 5 I C -0.144 175.988 176.117 0.026 0.000 1.025 5 I CA -0.277 60.964 61.300 -0.100 0.000 1.197 5 I CB 1.317 39.210 38.000 -0.178 0.000 1.358 5 I HN 0.499 nan 8.210 nan 0.000 0.467 6 L N 7.432 128.693 121.223 0.062 0.000 2.305 6 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 6 L C -0.674 176.247 176.870 0.085 0.000 1.013 6 L CA -0.300 54.598 54.840 0.097 0.000 0.819 6 L CB 1.085 43.189 42.059 0.075 0.000 1.227 6 L HN 0.548 nan 8.230 nan 0.000 0.417 7 N N 3.075 121.810 118.700 0.058 0.000 2.314 7 N HA 0.451 5.191 4.740 -0.000 0.000 0.294 7 N C -0.105 175.383 175.510 -0.036 0.000 1.029 7 N CA -0.290 52.776 53.050 0.026 0.000 0.845 7 N CB 2.514 41.023 38.487 0.036 0.000 1.321 7 N HN 0.718 nan 8.380 nan 0.000 0.481 8 G N 1.214 109.997 108.800 -0.027 0.000 2.606 8 G HA2 0.446 4.406 3.960 -0.000 0.000 0.262 8 G HA3 0.446 4.406 3.960 -0.000 0.000 0.262 8 G C -2.613 172.267 174.900 -0.033 0.000 1.394 8 G CA -1.051 44.026 45.100 -0.037 0.000 1.044 8 G HN 0.261 nan 8.290 nan 0.000 0.553 9 P HA 0.048 nan 4.420 nan 0.000 0.266 9 P C -0.136 177.165 177.300 0.002 0.000 1.195 9 P CA 0.164 63.253 63.100 -0.018 0.000 0.768 9 P CB 0.490 32.182 31.700 -0.014 0.000 0.838 10 N N -0.489 118.210 118.700 -0.002 0.000 2.857 10 N HA -0.165 4.575 4.740 -0.000 0.000 0.242 10 N C 1.006 176.523 175.510 0.011 0.000 0.983 10 N CA 1.023 54.078 53.050 0.008 0.000 0.934 10 N CB -1.984 36.520 38.487 0.029 0.000 1.115 10 N HN 0.198 nan 8.380 nan 0.000 0.593 11 V N 2.290 122.208 119.914 0.007 0.000 2.490 11 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 11 V C 2.289 178.380 176.094 -0.004 0.000 1.061 11 V CA 2.120 64.430 62.300 0.016 0.000 1.064 11 V CB -0.456 31.384 31.823 0.028 0.000 0.670 11 V HN 0.562 nan 8.190 nan 0.000 0.461 12 N N 1.032 119.717 118.700 -0.025 0.000 2.443 12 N HA -0.211 4.529 4.740 -0.000 0.000 0.184 12 N C 1.472 176.968 175.510 -0.024 0.000 1.037 12 N CA 0.990 54.019 53.050 -0.036 0.000 0.896 12 N CB -0.365 38.094 38.487 -0.046 0.000 0.959 12 N HN 0.380 nan 8.380 nan 0.000 0.442 13 R N -0.037 120.456 120.500 -0.011 0.000 2.334 13 R HA 0.194 4.534 4.340 -0.000 0.000 0.220 13 R C -0.018 176.281 176.300 -0.001 0.000 0.917 13 R CA -0.688 55.409 56.100 -0.006 0.000 1.073 13 R CB -0.434 29.866 30.300 0.000 0.000 1.056 13 R HN 0.156 nan 8.270 nan 0.000 0.506 14 L N 0.910 122.133 121.223 -0.000 0.000 2.601 14 L HA 0.013 4.353 4.340 -0.000 0.000 0.277 14 L C 1.455 178.322 176.870 -0.005 0.000 1.219 14 L CA 1.635 56.477 54.840 0.004 0.000 0.915 14 L CB -0.048 42.015 42.059 0.006 0.000 1.160 14 L HN 0.602 nan 8.230 nan 0.000 0.494 15 G N 2.368 111.167 108.800 -0.002 0.000 3.626 15 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.241 15 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.241 15 G C 0.359 175.257 174.900 -0.003 0.000 1.824 15 G CA 0.650 45.746 45.100 -0.006 0.000 1.511 15 G HN 1.256 nan 8.290 nan 0.000 0.600 26 T N -0.967 113.567 114.554 -0.033 0.000 2.949 26 T HA 0.450 4.800 4.350 -0.000 0.000 0.287 26 T C 0.659 175.321 174.700 -0.063 0.000 1.034 26 T CA -0.686 61.390 62.100 -0.040 0.000 1.018 26 T CB 0.989 69.831 68.868 -0.045 0.000 1.135 26 T HN 0.551 nan 8.240 nan 0.000 0.532 27 L N 0.861 122.041 121.223 -0.072 0.000 2.093 27 L HA 0.073 4.413 4.340 -0.000 0.000 0.208 27 L C 2.533 179.299 176.870 -0.174 0.000 1.085 27 L CA 2.068 56.839 54.840 -0.115 0.000 0.755 27 L CB -1.514 40.484 42.059 -0.101 0.000 0.904 27 L HN 0.956 nan 8.230 nan 0.000 0.435 28 T N -0.193 114.277 114.554 -0.139 0.000 2.684 28 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 28 T C 1.423 176.029 174.700 -0.157 0.000 1.036 28 T CA 1.607 63.613 62.100 -0.157 0.000 1.148 28 T CB -0.325 68.479 68.868 -0.106 0.000 0.863 28 T HN 0.423 nan 8.240 nan 0.000 0.436 29 D N 1.096 121.429 120.400 -0.113 0.000 2.104 29 D HA -0.063 4.577 4.640 -0.000 0.000 0.194 29 D C 2.036 178.263 176.300 -0.121 0.000 0.994 29 D CA 0.966 54.910 54.000 -0.094 0.000 0.830 29 D CB -0.463 40.300 40.800 -0.062 0.000 0.959 29 D HN 0.402 nan 8.370 nan 0.000 0.452 30 I N 1.032 121.513 120.570 -0.148 0.000 2.286 30 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 30 I C 2.255 178.210 176.117 -0.271 0.000 1.115 30 I CA 1.042 62.235 61.300 -0.179 0.000 1.392 30 I CB -0.284 37.608 38.000 -0.181 0.000 1.065 30 I HN -0.023 nan 8.210 nan 0.000 0.418 31 E N 0.431 120.382 120.200 -0.414 0.000 2.077 31 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 31 E C 2.184 178.547 176.600 -0.395 0.000 0.989 31 E CA 1.765 57.727 56.400 -0.730 0.000 0.800 31 E CB -0.172 28.920 29.700 -1.013 0.000 0.746 31 E HN 0.453 nan 8.360 nan 0.000 0.452 32 T N 1.454 115.867 114.554 -0.235 0.000 2.746 32 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 32 T C 1.359 176.034 174.700 -0.043 0.000 1.039 32 T CA 1.358 63.394 62.100 -0.107 0.000 1.142 32 T CB -0.277 68.542 68.868 -0.082 0.000 0.866 32 T HN 0.160 nan 8.240 nan 0.000 0.444 33 D N 1.141 121.509 120.400 -0.053 0.000 2.117 33 D HA -0.036 4.604 4.640 -0.000 0.000 0.197 33 D C 2.159 178.485 176.300 0.043 0.000 0.987 33 D CA 0.860 54.856 54.000 -0.006 0.000 0.829 33 D CB -0.248 40.533 40.800 -0.032 0.000 0.961 33 D HN 0.321 nan 8.370 nan 0.000 0.460 34 L N 0.205 121.442 121.223 0.023 0.000 2.141 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 34 L C 3.057 180.105 176.870 0.298 0.000 1.094 34 L CA 1.173 56.100 54.840 0.144 0.000 0.763 34 L CB -0.758 41.455 42.059 0.256 0.000 0.908 34 L HN 0.048 nan 8.230 nan 0.000 0.437 35 F N 0.053 120.137 119.950 0.223 0.000 2.102 35 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 35 F C 2.491 178.388 175.800 0.162 0.000 1.105 35 F CA 2.102 60.224 58.000 0.203 0.000 1.239 35 F CB -1.037 38.034 39.000 0.118 0.000 0.991 35 F HN 0.204 nan 8.300 nan 0.000 0.474 36 Q N -1.107 118.777 119.800 0.140 0.000 2.119 36 Q HA -0.053 4.287 4.340 -0.000 0.000 0.201 36 Q C 2.167 178.270 176.000 0.171 0.000 0.972 36 Q CA 1.766 57.644 55.803 0.124 0.000 0.847 36 Q CB -0.596 28.201 28.738 0.097 0.000 0.903 36 Q HN 0.791 nan 8.270 nan 0.000 0.433 37 F N 1.323 121.299 119.950 0.043 0.000 2.171 37 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 37 F C 2.092 177.912 175.800 0.033 0.000 1.090 37 F CA 1.100 59.123 58.000 0.039 0.000 1.293 37 F CB -0.141 38.890 39.000 0.052 0.000 1.013 37 F HN 0.022 nan 8.300 nan 0.000 0.486 38 A N 0.350 123.334 122.820 0.273 0.000 1.858 38 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 38 A C 2.036 179.613 177.584 -0.013 0.000 1.190 38 A CA 1.949 54.053 52.037 0.112 0.000 0.617 38 A CB -1.308 17.802 19.000 0.182 0.000 0.827 38 A HN 0.397 nan 8.150 nan 0.000 0.443 39 E N -0.858 119.362 120.200 0.033 0.000 2.058 39 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 39 E C 2.296 178.895 176.600 -0.001 0.000 0.997 39 E CA 1.207 57.622 56.400 0.024 0.000 0.801 39 E CB -0.761 28.964 29.700 0.042 0.000 0.746 39 E HN 0.812 nan 8.360 nan 0.000 0.450 40 A N -0.752 122.044 122.820 -0.040 0.000 2.235 40 A HA 0.191 4.511 4.320 -0.000 0.000 0.208 40 A C 1.931 179.383 177.584 -0.220 0.000 1.172 40 A CA 0.630 52.625 52.037 -0.070 0.000 0.786 40 A CB -0.203 18.767 19.000 -0.051 0.000 0.804 40 A HN 0.372 nan 8.150 nan 0.000 0.479 41 L N -1.151 119.869 121.223 -0.339 0.000 2.693 41 L HA 0.122 4.462 4.340 -0.000 0.000 0.235 41 L C 0.167 176.629 176.870 -0.679 0.000 1.127 41 L CA -0.032 54.485 54.840 -0.537 0.000 0.914 41 L CB -0.152 41.587 42.059 -0.533 0.000 1.193 41 L HN 0.809 nan 8.230 nan 0.000 0.502 42 H N -0.667 118.352 119.070 -0.084 0.000 2.496 42 H HA -0.197 4.359 4.556 -0.000 0.000 0.323 42 H C -0.476 174.809 175.328 -0.073 0.000 1.054 42 H CA 0.787 56.795 56.048 -0.066 0.000 1.095 42 H CB -2.509 27.220 29.762 -0.054 0.000 1.595 42 H HN 0.437 nan 8.280 nan 0.000 0.388 43 I N -2.868 117.687 120.570 -0.025 0.000 2.969 43 I HA 0.611 4.781 4.170 -0.000 0.000 0.307 43 I C -0.672 175.379 176.117 -0.111 0.000 1.149 43 I CA -1.596 59.658 61.300 -0.076 0.000 1.008 43 I CB 2.379 40.342 38.000 -0.061 0.000 1.232 43 I HN 0.278 nan 8.210 nan 0.000 0.435 44 Q N 3.575 123.235 119.800 -0.233 0.000 2.306 44 Q HA 0.758 5.098 4.340 -0.000 0.000 0.265 44 Q C -1.426 174.384 176.000 -0.316 0.000 1.022 44 Q CA -0.845 54.727 55.803 -0.385 0.000 0.853 44 Q CB 3.048 31.281 28.738 -0.843 0.000 1.327 44 Q HN 0.534 nan 8.270 nan 0.000 0.449 45 L N 0.881 121.981 121.223 -0.204 0.000 2.381 45 L HA 0.631 4.971 4.340 -0.000 0.000 0.268 45 L C -0.586 176.243 176.870 -0.068 0.000 0.997 45 L CA -0.736 54.041 54.840 -0.106 0.000 0.818 45 L CB 2.512 44.403 42.059 -0.281 0.000 1.310 45 L HN 0.575 nan 8.230 nan 0.000 0.416 46 T N 1.502 116.011 114.554 -0.075 0.000 2.841 46 T HA 0.629 4.979 4.350 -0.000 0.000 0.283 46 T C -0.834 173.657 174.700 -0.349 0.000 1.000 46 T CA -0.326 61.740 62.100 -0.055 0.000 0.977 46 T CB 1.069 70.019 68.868 0.137 0.000 0.979 46 T HN 0.105 nan 8.240 nan 0.000 0.446 47 F N 2.595 122.596 119.950 0.086 0.000 2.443 47 F HA 0.750 5.277 4.527 -0.000 0.000 0.335 47 F C -0.353 175.550 175.800 0.172 0.000 1.104 47 F CA -1.027 57.014 58.000 0.068 0.000 1.013 47 F CB 1.359 40.369 39.000 0.017 0.000 1.136 47 F HN 0.469 nan 8.300 nan 0.000 0.470 48 F N 3.606 123.638 119.950 0.137 0.000 2.596 48 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 48 F C -1.486 174.355 175.800 0.069 0.000 1.116 48 F CA -0.472 57.579 58.000 0.085 0.000 0.957 48 F CB 1.574 40.600 39.000 0.044 0.000 1.250 48 F HN 0.403 nan 8.300 nan 0.000 0.444 49 Q N 4.040 123.433 119.800 -0.678 0.000 2.372 49 Q HA 0.674 5.014 4.340 -0.000 0.000 0.273 49 Q C -1.875 173.650 176.000 -0.792 0.000 1.078 49 Q CA -0.384 55.089 55.803 -0.550 0.000 0.806 49 Q CB 2.397 30.988 28.738 -0.244 0.000 1.332 49 Q HN 0.835 nan 8.270 nan 0.000 0.435 50 S N 2.307 117.742 115.700 -0.442 0.000 2.537 50 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 50 S C -0.499 174.067 174.600 -0.056 0.000 1.148 50 S CA -0.499 57.555 58.200 -0.245 0.000 0.868 50 S CB 0.915 64.018 63.200 -0.162 0.000 1.115 50 S HN 0.693 nan 8.310 nan 0.000 0.461 51 N N 1.651 120.369 118.700 0.029 0.000 2.412 51 N HA 0.073 4.813 4.740 -0.000 0.000 0.184 51 N C -0.348 175.103 175.510 -0.098 0.000 1.101 51 N CA 0.460 53.489 53.050 -0.035 0.000 0.881 51 N CB -0.081 38.357 38.487 -0.082 0.000 0.969 51 N HN 0.601 nan 8.380 nan 0.000 0.459 52 H N 0.813 119.875 119.070 -0.012 0.000 2.604 52 H HA 0.060 4.616 4.556 -0.000 0.000 0.306 52 H C 0.961 176.291 175.328 0.003 0.000 1.075 52 H CA -0.134 55.918 56.048 0.007 0.000 1.357 52 H CB 1.918 31.696 29.762 0.027 0.000 1.426 52 H HN 0.250 nan 8.280 nan 0.000 0.470 53 E N 3.432 123.674 120.200 0.069 0.000 2.058 53 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 53 E C 2.031 178.657 176.600 0.043 0.000 0.997 53 E CA 1.306 57.718 56.400 0.019 0.000 0.801 53 E CB -0.146 29.541 29.700 -0.023 0.000 0.746 53 E HN 0.906 nan 8.360 nan 0.000 0.450 54 G N 0.706 109.550 108.800 0.072 0.000 2.442 54 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.219 54 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.219 54 G C 1.179 176.106 174.900 0.045 0.000 1.141 54 G CA 1.072 46.200 45.100 0.047 0.000 0.763 54 G HN 0.274 nan 8.290 nan 0.000 0.554 55 D N 0.512 120.976 120.400 0.105 0.000 2.144 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.199 55 D C 2.684 179.082 176.300 0.164 0.000 0.984 55 D CA 0.421 54.510 54.000 0.147 0.000 0.834 55 D CB -0.249 40.702 40.800 0.252 0.000 0.955 55 D HN 0.305 nan 8.370 nan 0.000 0.465 56 L N 0.377 121.677 121.223 0.129 0.000 2.046 56 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 56 L C 2.531 179.399 176.870 -0.004 0.000 1.077 56 L CA 0.807 55.704 54.840 0.096 0.000 0.747 56 L CB -0.462 41.626 42.059 0.047 0.000 0.896 56 L HN 0.033 nan 8.230 nan 0.000 0.432 57 I N 0.079 120.606 120.570 -0.072 0.000 2.179 57 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 57 I C 2.226 178.118 176.117 -0.375 0.000 1.088 57 I CA 1.242 62.402 61.300 -0.234 0.000 1.357 57 I CB -0.470 37.391 38.000 -0.231 0.000 1.051 57 I HN 0.267 nan 8.210 nan 0.000 0.409 58 D N 1.312 121.595 120.400 -0.195 0.000 2.104 58 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 58 D C 2.257 178.509 176.300 -0.079 0.000 0.994 58 D CA 1.735 55.660 54.000 -0.125 0.000 0.830 58 D CB -0.261 40.510 40.800 -0.048 0.000 0.959 58 D HN 0.370 nan 8.370 nan 0.000 0.452 59 A N 0.582 123.365 122.820 -0.062 0.000 1.933 59 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 59 A C 2.401 179.994 177.584 0.016 0.000 1.175 59 A CA 0.863 52.872 52.037 -0.047 0.000 0.628 59 A CB -0.667 18.310 19.000 -0.039 0.000 0.814 59 A HN 0.197 nan 8.150 nan 0.000 0.444 60 I N -1.279 119.293 120.570 0.002 0.000 2.202 60 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 60 I C 2.399 178.595 176.117 0.132 0.000 1.091 60 I CA 1.561 62.892 61.300 0.052 0.000 1.368 60 I CB -0.573 37.438 38.000 0.018 0.000 1.058 60 I HN 0.475 nan 8.210 nan 0.000 0.410 61 H N 0.248 119.336 119.070 0.029 0.000 2.352 61 H HA -0.179 4.377 4.556 -0.000 0.000 0.299 61 H C 1.946 177.280 175.328 0.011 0.000 1.097 61 H CA 1.259 57.318 56.048 0.019 0.000 1.311 61 H CB 0.092 29.861 29.762 0.012 0.000 1.377 61 H HN 0.400 nan 8.280 nan 0.000 0.504 62 E N 0.374 120.651 120.200 0.129 0.000 2.285 62 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 62 E C 2.325 178.948 176.600 0.038 0.000 0.997 62 E CA 0.422 56.852 56.400 0.051 0.000 0.845 62 E CB 0.146 29.851 29.700 0.009 0.000 0.782 62 E HN 0.423 nan 8.360 nan 0.000 0.491 63 A N 1.365 124.252 122.820 0.112 0.000 1.940 63 A HA -0.286 4.034 4.320 -0.000 0.000 0.219 63 A C 2.043 179.687 177.584 0.099 0.000 1.176 63 A CA 1.754 53.918 52.037 0.212 0.000 0.631 63 A CB -0.436 18.725 19.000 0.268 0.000 0.814 63 A HN 0.204 nan 8.150 nan 0.000 0.446 64 E N 0.262 120.502 120.200 0.066 0.000 2.147 64 E HA -0.227 4.123 4.350 -0.000 0.000 0.199 64 E C 1.624 178.214 176.600 -0.017 0.000 1.005 64 E CA 1.886 58.307 56.400 0.035 0.000 0.810 64 E CB -0.178 29.540 29.700 0.030 0.000 0.736 64 E HN 0.744 nan 8.360 nan 0.000 0.460 65 E N -1.137 119.026 120.200 -0.061 0.000 2.479 65 E HA -0.008 4.342 4.350 -0.000 0.000 0.193 65 E C 1.323 177.811 176.600 -0.186 0.000 1.049 65 E CA 0.139 56.480 56.400 -0.098 0.000 0.870 65 E CB 0.360 30.008 29.700 -0.088 0.000 0.944 65 E HN 0.300 nan 8.360 nan 0.000 0.492 66 Q N -0.909 118.705 119.800 -0.309 0.000 2.167 66 Q HA 0.093 4.433 4.340 -0.000 0.000 0.251 66 Q C -0.524 175.046 176.000 -0.717 0.000 0.768 66 Q CA -0.018 55.433 55.803 -0.586 0.000 0.944 66 Q CB 0.738 28.959 28.738 -0.862 0.000 1.179 66 Q HN 0.096 nan 8.270 nan 0.000 0.478 67 Y N -0.590 119.642 120.300 -0.113 0.000 2.630 67 Y HA 0.389 4.939 4.550 -0.000 0.000 0.337 67 Y C 0.865 176.767 175.900 0.002 0.000 1.051 67 Y CA -0.632 57.405 58.100 -0.104 0.000 1.121 67 Y CB 1.987 40.393 38.460 -0.089 0.000 1.299 67 Y HN -0.015 nan 8.280 nan 0.000 0.498 68 S N -1.136 114.709 115.700 0.243 0.000 2.539 68 S HA 0.597 5.067 4.470 -0.000 0.000 0.221 68 S C 0.320 175.140 174.600 0.367 0.000 0.987 68 S CA 0.119 58.461 58.200 0.236 0.000 0.929 68 S CB 0.475 63.773 63.200 0.163 0.000 0.832 68 S HN 1.021 nan 8.310 nan 0.000 0.492 69 G N 0.709 109.791 108.800 0.471 0.000 2.519 69 G HA2 0.555 4.515 3.960 -0.000 0.000 0.292 69 G HA3 0.555 4.515 3.960 -0.000 0.000 0.292 69 G C -1.912 173.103 174.900 0.191 0.000 1.507 69 G CA -0.928 44.351 45.100 0.298 0.000 0.806 69 G HN 0.224 nan 8.290 nan 0.000 0.523 70 I N 0.439 121.039 120.570 0.049 0.000 2.533 70 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 70 I C -0.482 175.614 176.117 -0.035 0.000 1.056 70 I CA -1.225 60.073 61.300 -0.002 0.000 1.057 70 I CB 2.419 40.424 38.000 0.009 0.000 1.240 70 I HN 0.208 nan 8.210 nan 0.000 0.423 71 V N 6.439 126.332 119.914 -0.036 0.000 2.370 71 V HA 0.399 4.519 4.120 -0.000 0.000 0.283 71 V C -0.469 175.628 176.094 0.006 0.000 1.023 71 V CA -0.560 61.728 62.300 -0.020 0.000 0.857 71 V CB 1.746 33.588 31.823 0.033 0.000 0.985 71 V HN 0.406 nan 8.190 nan 0.000 0.443 72 L N 5.319 126.519 121.223 -0.038 0.000 2.356 72 L HA 0.657 4.997 4.340 -0.000 0.000 0.277 72 L C -0.433 176.353 176.870 -0.140 0.000 0.996 72 L CA -0.019 54.791 54.840 -0.050 0.000 0.822 72 L CB 1.737 43.764 42.059 -0.053 0.000 1.256 72 L HN 0.606 nan 8.230 nan 0.000 0.413 73 N N 6.447 125.075 118.700 -0.120 0.000 2.776 73 N HA 0.444 5.184 4.740 -0.000 0.000 0.245 73 N C -2.310 173.116 175.510 -0.140 0.000 1.121 73 N CA -2.024 50.884 53.050 -0.238 0.000 0.852 73 N CB 1.595 39.996 38.487 -0.143 0.000 1.142 73 N HN 0.417 nan 8.380 nan 0.000 0.514 74 P HA 0.153 nan 4.420 nan 0.000 0.245 74 P C 0.841 178.115 177.300 -0.044 0.000 1.212 74 P CA 0.461 63.509 63.100 -0.087 0.000 0.774 74 P CB 0.089 31.726 31.700 -0.104 0.000 0.999 75 G N 1.225 110.028 108.800 0.004 0.000 2.574 75 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.282 75 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.282 75 G C 1.145 176.094 174.900 0.081 0.000 1.257 75 G CA 0.395 45.544 45.100 0.081 0.000 0.956 75 G HN 0.338 nan 8.290 nan 0.000 0.560 76 A N -0.811 122.085 122.820 0.127 0.000 2.067 76 A HA 0.262 4.582 4.320 -0.000 0.000 0.219 76 A C 2.613 180.238 177.584 0.069 0.000 1.158 76 A CA 1.957 54.137 52.037 0.237 0.000 0.661 76 A CB -0.367 18.877 19.000 0.407 0.000 0.801 76 A HN 1.012 nan 8.150 nan 0.000 0.452 77 L N -0.401 120.748 121.223 -0.125 0.000 2.270 77 L HA -0.232 4.108 4.340 -0.000 0.000 0.217 77 L C 2.775 179.398 176.870 -0.410 0.000 1.107 77 L CA 1.266 55.824 54.840 -0.470 0.000 0.772 77 L CB -0.611 41.244 42.059 -0.341 0.000 0.902 77 L HN 0.524 nan 8.230 nan 0.000 0.439 78 S N -0.484 115.002 115.700 -0.356 0.000 2.380 78 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 78 S C 1.841 176.212 174.600 -0.381 0.000 1.043 78 S CA 1.470 59.431 58.200 -0.398 0.000 1.038 78 S CB -0.291 62.542 63.200 -0.611 0.000 0.872 78 S HN 0.539 nan 8.310 nan 0.000 0.456 79 H N -1.035 118.072 119.070 0.061 0.000 2.551 79 H HA 0.122 4.678 4.556 -0.000 0.000 0.266 79 H C 1.164 176.576 175.328 0.140 0.000 0.977 79 H CA 1.294 57.420 56.048 0.129 0.000 1.163 79 H CB -0.187 29.745 29.762 0.285 0.000 1.381 79 H HN 0.913 nan 8.280 nan 0.000 0.581 80 Y N -3.108 117.132 120.300 -0.100 0.000 2.673 80 Y HA 0.327 4.877 4.550 -0.000 0.000 0.289 80 Y C 0.618 176.355 175.900 -0.271 0.000 0.975 80 Y CA -0.349 57.639 58.100 -0.186 0.000 1.163 80 Y CB 0.118 38.551 38.460 -0.045 0.000 1.425 80 Y HN -0.081 nan 8.280 nan 0.000 0.588 81 S N 1.650 117.053 115.700 -0.496 0.000 3.065 81 S HA 0.178 4.648 4.470 -0.000 0.000 0.311 81 S C 0.323 174.793 174.600 -0.217 0.000 1.204 81 S CA -0.381 57.607 58.200 -0.353 0.000 1.040 81 S CB -0.715 62.258 63.200 -0.378 0.000 1.436 81 S HN 0.471 nan 8.310 nan 0.000 0.532 82 Y N 2.679 122.977 120.300 -0.004 0.000 2.421 82 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 82 Y C 2.414 178.320 175.900 0.008 0.000 1.136 82 Y CA 0.869 58.979 58.100 0.015 0.000 1.255 82 Y CB -0.111 38.372 38.460 0.038 0.000 0.991 82 Y HN 0.798 nan 8.280 nan 0.000 0.552 83 A N 0.015 122.909 122.820 0.123 0.000 1.968 83 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 83 A C 2.088 179.694 177.584 0.036 0.000 1.169 83 A CA 1.242 53.326 52.037 0.078 0.000 0.638 83 A CB -0.744 18.288 19.000 0.053 0.000 0.812 83 A HN 0.502 nan 8.150 nan 0.000 0.446 84 I N -1.056 119.506 120.570 -0.012 0.000 2.439 84 I HA -0.175 3.995 4.170 -0.000 0.000 0.251 84 I C 2.628 178.750 176.117 0.007 0.000 1.139 84 I CA 1.017 62.300 61.300 -0.027 0.000 1.438 84 I CB -0.259 37.699 38.000 -0.071 0.000 1.085 84 I HN 0.382 nan 8.210 nan 0.000 0.427 85 R N 1.275 121.789 120.500 0.023 0.000 2.082 85 R HA -0.231 4.109 4.340 -0.000 0.000 0.234 85 R C 1.743 178.090 176.300 0.078 0.000 1.136 85 R CA 2.356 58.489 56.100 0.057 0.000 0.935 85 R CB -0.312 30.053 30.300 0.108 0.000 0.842 85 R HN 0.238 nan 8.270 nan 0.000 0.430 86 D N 0.218 120.678 120.400 0.099 0.000 2.178 86 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 86 D C 1.702 178.070 176.300 0.113 0.000 0.980 86 D CA 1.361 55.420 54.000 0.099 0.000 0.842 86 D CB -0.216 40.643 40.800 0.098 0.000 0.948 86 D HN 0.430 nan 8.370 nan 0.000 0.472 87 A N 0.427 123.321 122.820 0.124 0.000 1.877 87 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 87 A C 2.518 180.183 177.584 0.135 0.000 1.186 87 A CA 1.261 53.406 52.037 0.179 0.000 0.620 87 A CB -0.814 18.219 19.000 0.055 0.000 0.822 87 A HN 0.143 nan 8.150 nan 0.000 0.443 88 V N 0.019 119.982 119.914 0.081 0.000 2.332 88 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 88 V C 2.746 178.882 176.094 0.070 0.000 1.055 88 V CA 2.394 64.735 62.300 0.068 0.000 1.038 88 V CB -0.792 31.057 31.823 0.043 0.000 0.651 88 V HN 0.558 nan 8.190 nan 0.000 0.450 89 S N 0.451 116.191 115.700 0.068 0.000 2.447 89 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 89 S C 2.035 176.667 174.600 0.053 0.000 1.006 89 S CA 1.429 59.663 58.200 0.058 0.000 0.957 89 S CB -0.281 62.953 63.200 0.056 0.000 0.773 89 S HN 0.827 nan 8.310 nan 0.000 0.507 90 S N 1.109 116.847 115.700 0.063 0.000 2.603 90 S HA 0.172 4.642 4.470 -0.000 0.000 0.220 90 S C 0.529 175.147 174.600 0.030 0.000 0.967 90 S CA -0.478 57.743 58.200 0.036 0.000 0.920 90 S CB -0.770 62.443 63.200 0.021 0.000 0.773 90 S HN 0.604 nan 8.310 nan 0.000 0.529 91 I N -1.378 119.224 120.570 0.054 0.000 2.693 91 I HA 0.632 4.802 4.170 -0.000 0.000 0.303 91 I C 0.887 177.033 176.117 0.050 0.000 1.025 91 I CA -0.793 60.539 61.300 0.053 0.000 1.086 91 I CB 2.021 40.069 38.000 0.080 0.000 1.268 91 I HN 0.032 nan 8.210 nan 0.000 0.440 92 S N 4.176 119.903 115.700 0.045 0.000 2.501 92 S HA 0.281 4.751 4.470 -0.000 0.000 0.220 92 S C 0.712 175.346 174.600 0.057 0.000 0.997 92 S CA -0.325 57.902 58.200 0.045 0.000 0.919 92 S CB -0.440 62.781 63.200 0.035 0.000 0.778 92 S HN 0.572 nan 8.310 nan 0.000 0.523 93 L N 3.072 124.338 121.223 0.071 0.000 2.461 93 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 93 L C -2.125 174.795 176.870 0.084 0.000 1.197 93 L CA -1.769 53.124 54.840 0.088 0.000 0.836 93 L CB -0.230 41.895 42.059 0.111 0.000 1.105 93 L HN 0.109 nan 8.230 nan 0.000 0.477 94 P HA 0.152 nan 4.420 nan 0.000 0.276 94 P C -0.840 176.506 177.300 0.076 0.000 1.235 94 P CA -0.129 63.027 63.100 0.093 0.000 0.772 94 P CB 1.266 33.031 31.700 0.107 0.000 0.871 95 V N 4.372 124.321 119.914 0.058 0.000 2.555 95 V HA 0.364 4.484 4.120 -0.000 0.000 0.302 95 V C 0.187 176.281 176.094 0.000 0.000 1.038 95 V CA -0.730 61.585 62.300 0.026 0.000 0.887 95 V CB 2.362 34.197 31.823 0.021 0.000 0.991 95 V HN 0.278 nan 8.190 nan 0.000 0.434 96 V N 3.564 123.459 119.914 -0.032 0.000 2.487 96 V HA 0.421 4.541 4.120 -0.000 0.000 0.298 96 V C -0.119 175.919 176.094 -0.094 0.000 1.028 96 V CA -0.645 61.610 62.300 -0.076 0.000 0.860 96 V CB 1.820 33.586 31.823 -0.094 0.000 0.991 96 V HN 0.960 nan 8.190 nan 0.000 0.427 97 E N 3.577 123.716 120.200 -0.101 0.000 2.227 97 E HA 0.611 4.961 4.350 -0.000 0.000 0.282 97 E C -1.567 174.923 176.600 -0.184 0.000 1.015 97 E CA -0.346 55.977 56.400 -0.130 0.000 0.823 97 E CB 1.719 31.381 29.700 -0.064 0.000 1.081 97 E HN 0.479 nan 8.360 nan 0.000 0.396 98 V N 5.476 125.187 119.914 -0.338 0.000 2.638 98 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 98 V C -0.796 174.921 176.094 -0.628 0.000 1.052 98 V CA -0.789 61.264 62.300 -0.412 0.000 0.885 98 V CB 1.819 33.334 31.823 -0.513 0.000 0.999 98 V HN 0.710 nan 8.190 nan 0.000 0.424 99 H N 4.645 123.575 119.070 -0.233 0.000 2.667 99 H HA 0.409 4.965 4.556 -0.000 0.000 0.353 99 H C -0.014 175.205 175.328 -0.182 0.000 1.072 99 H CA -0.565 55.369 56.048 -0.190 0.000 1.214 99 H CB 2.659 32.329 29.762 -0.152 0.000 1.600 99 H HN 0.408 nan 8.280 nan 0.000 0.527 100 L N 1.830 123.024 121.223 -0.048 0.000 2.007 100 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 100 L C 1.448 178.301 176.870 -0.029 0.000 1.073 100 L CA 1.175 55.984 54.840 -0.052 0.000 0.744 100 L CB -0.334 41.715 42.059 -0.016 0.000 0.898 100 L HN 0.532 nan 8.230 nan 0.000 0.435 101 S N -0.368 115.321 115.700 -0.018 0.000 2.614 101 S HA 0.073 4.543 4.470 -0.000 0.000 0.265 101 S C 0.365 174.916 174.600 -0.081 0.000 1.303 101 S CA -0.661 57.515 58.200 -0.040 0.000 1.000 101 S CB 0.392 63.571 63.200 -0.035 0.000 0.935 101 S HN 0.253 nan 8.310 nan 0.000 0.551 102 N N 1.427 120.074 118.700 -0.088 0.000 2.508 102 N HA 0.139 4.879 4.740 -0.000 0.000 0.253 102 N C 0.947 176.329 175.510 -0.213 0.000 1.145 102 N CA -0.280 52.696 53.050 -0.123 0.000 0.973 102 N CB -0.679 37.776 38.487 -0.053 0.000 1.305 102 N HN 0.703 nan 8.380 nan 0.000 0.506 103 L N 2.510 123.504 121.223 -0.383 0.000 2.081 103 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 103 L C 1.244 177.845 176.870 -0.448 0.000 1.080 103 L CA 1.375 55.939 54.840 -0.459 0.000 0.754 103 L CB -0.621 41.061 42.059 -0.629 0.000 0.893 103 L HN 0.561 nan 8.230 nan 0.000 0.433 104 Y N -0.106 120.008 120.300 -0.309 0.000 2.483 104 Y HA -0.125 4.425 4.550 -0.000 0.000 0.291 104 Y C 2.366 178.032 175.900 -0.391 0.000 1.143 104 Y CA 0.326 58.059 58.100 -0.612 0.000 1.289 104 Y CB -0.359 37.849 38.460 -0.421 0.000 0.983 104 Y HN 0.174 nan 8.280 nan 0.000 0.556 105 A N -0.333 122.441 122.820 -0.076 0.000 2.308 105 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 105 A C 1.128 178.720 177.584 0.012 0.000 1.216 105 A CA -0.241 51.787 52.037 -0.015 0.000 0.864 105 A CB 0.024 19.010 19.000 -0.024 0.000 0.902 105 A HN 0.234 nan 8.150 nan 0.000 0.499 106 R N -0.153 120.358 120.500 0.019 0.000 3.067 106 R HA 0.455 4.795 4.340 -0.000 0.000 0.222 106 R C -0.630 175.636 176.300 -0.056 0.000 1.551 106 R CA -0.940 55.136 56.100 -0.040 0.000 1.034 106 R CB 0.100 30.325 30.300 -0.126 0.000 1.889 106 R HN 0.226 nan 8.270 nan 0.000 0.526 107 E N 1.397 121.451 120.200 -0.243 0.000 2.459 107 E HA -0.125 4.225 4.350 -0.000 0.000 0.264 107 E C 0.555 176.771 176.600 -0.639 0.000 1.055 107 E CA 0.314 56.498 56.400 -0.361 0.000 0.957 107 E CB 0.379 29.862 29.700 -0.362 0.000 0.952 107 E HN 0.503 nan 8.360 nan 0.000 0.448 108 E N 1.342 121.171 120.200 -0.618 0.000 2.118 108 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 108 E C 1.476 177.693 176.600 -0.640 0.000 0.992 108 E CA 1.117 56.988 56.400 -0.883 0.000 0.804 108 E CB -0.130 29.336 29.700 -0.391 0.000 0.741 108 E HN 0.682 nan 8.360 nan 0.000 0.458 109 F N -0.032 119.707 119.950 -0.351 0.000 2.546 109 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 109 F C 1.595 177.111 175.800 -0.473 0.000 1.120 109 F CA 0.459 58.286 58.000 -0.287 0.000 1.456 109 F CB -0.213 38.661 39.000 -0.211 0.000 1.088 109 F HN -0.161 nan 8.300 nan 0.000 0.572 110 R N -0.317 119.500 120.500 -1.138 0.000 2.310 110 R HA 0.100 4.440 4.340 -0.000 0.000 0.202 110 R C 1.036 177.123 176.300 -0.354 0.000 0.933 110 R CA 0.445 55.871 56.100 -1.122 0.000 1.054 110 R CB -0.658 29.124 30.300 -0.864 0.000 0.985 110 R HN 0.556 nan 8.270 nan 0.000 0.489 111 H N 0.360 119.256 119.070 -0.289 0.000 2.547 111 H HA 0.035 4.591 4.556 -0.000 0.000 0.266 111 H C 0.465 175.866 175.328 0.121 0.000 0.988 111 H CA -0.070 55.984 56.048 0.010 0.000 1.147 111 H CB 0.453 30.250 29.762 0.058 0.000 1.365 111 H HN 0.087 nan 8.280 nan 0.000 0.589 112 Q N 1.384 121.306 119.800 0.203 0.000 2.323 112 Q HA 0.235 4.575 4.340 -0.000 0.000 0.271 112 Q C -1.341 174.806 176.000 0.245 0.000 1.048 112 Q CA -0.676 55.252 55.803 0.208 0.000 0.792 112 Q CB 2.430 31.265 28.738 0.161 0.000 1.280 112 Q HN 0.012 nan 8.270 nan 0.000 0.441 113 S N 2.325 118.121 115.700 0.161 0.000 2.457 113 S HA 0.312 4.782 4.470 -0.000 0.000 0.289 113 S C 0.919 175.543 174.600 0.040 0.000 1.163 113 S CA -0.151 58.097 58.200 0.080 0.000 1.078 113 S CB 0.774 64.004 63.200 0.051 0.000 0.987 113 S HN 0.624 nan 8.310 nan 0.000 0.482 114 V N 4.444 124.333 119.914 -0.042 0.000 3.406 114 V HA 0.231 4.351 4.120 -0.000 0.000 0.263 114 V C 1.344 177.420 176.094 -0.030 0.000 1.172 114 V CA 0.873 63.125 62.300 -0.080 0.000 1.140 114 V CB -0.806 30.742 31.823 -0.458 0.000 0.784 114 V HN 0.867 nan 8.190 nan 0.000 0.467 115 I N 1.016 121.563 120.570 -0.039 0.000 2.585 115 I HA 0.146 4.316 4.170 -0.000 0.000 0.254 115 I C 2.849 178.974 176.117 0.014 0.000 1.129 115 I CA 1.042 62.334 61.300 -0.013 0.000 1.455 115 I CB -0.444 37.532 38.000 -0.039 0.000 1.111 115 I HN 0.293 nan 8.210 nan 0.000 0.433 116 A N 1.797 124.629 122.820 0.020 0.000 1.948 116 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 116 A C -0.046 177.555 177.584 0.028 0.000 1.177 116 A CA 1.676 53.728 52.037 0.025 0.000 0.636 116 A CB -1.910 17.111 19.000 0.036 0.000 0.815 116 A HN 0.267 nan 8.150 nan 0.000 0.449 117 P HA -0.109 nan 4.420 nan 0.000 0.221 117 P C 1.226 178.550 177.300 0.039 0.000 1.145 117 P CA 1.745 64.871 63.100 0.043 0.000 0.795 117 P CB -0.123 31.614 31.700 0.061 0.000 0.775 118 V N -5.900 114.038 119.914 0.040 0.000 3.528 118 V HA 0.580 4.700 4.120 -0.000 0.000 0.294 118 V C 0.691 176.804 176.094 0.032 0.000 1.404 118 V CA 0.051 62.375 62.300 0.040 0.000 1.065 118 V CB -0.533 31.320 31.823 0.049 0.000 0.904 118 V HN -0.061 nan 8.190 nan 0.000 0.435 119 A N 0.562 123.394 122.820 0.021 0.000 2.256 119 A HA 0.632 4.952 4.320 -0.000 0.000 0.318 119 A C 1.231 178.818 177.584 0.005 0.000 1.103 119 A CA -0.496 51.549 52.037 0.012 0.000 0.860 119 A CB 0.804 19.801 19.000 -0.005 0.000 1.182 119 A HN 0.119 nan 8.150 nan 0.000 0.501 120 K N -0.178 120.224 120.400 0.003 0.000 2.057 120 K HA 0.041 4.361 4.320 -0.000 0.000 0.207 120 K C 0.976 177.524 176.600 -0.087 0.000 1.049 120 K CA 1.507 57.789 56.287 -0.008 0.000 0.931 120 K CB -0.260 32.263 32.500 0.037 0.000 0.714 120 K HN 0.934 nan 8.250 nan 0.000 0.440 121 G N -0.602 108.126 108.800 -0.120 0.000 2.427 121 G HA2 0.292 4.252 3.960 -0.000 0.000 0.306 121 G HA3 0.292 4.252 3.960 -0.000 0.000 0.306 121 G C -1.866 172.967 174.900 -0.112 0.000 1.280 121 G CA -0.601 44.415 45.100 -0.139 0.000 0.837 121 G HN 0.039 nan 8.290 nan 0.000 0.482 122 Q N -0.739 119.002 119.800 -0.098 0.000 2.320 122 Q HA 0.601 4.941 4.340 -0.000 0.000 0.272 122 Q C -1.844 174.125 176.000 -0.051 0.000 1.023 122 Q CA -0.696 55.074 55.803 -0.056 0.000 0.855 122 Q CB 2.298 31.043 28.738 0.013 0.000 1.367 122 Q HN 0.546 nan 8.270 nan 0.000 0.406 123 I N 3.404 123.938 120.570 -0.060 0.000 2.410 123 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 123 I C -0.827 175.272 176.117 -0.031 0.000 1.009 123 I CA -0.906 60.361 61.300 -0.055 0.000 1.111 123 I CB 1.851 39.793 38.000 -0.096 0.000 1.262 123 I HN 0.305 nan 8.210 nan 0.000 0.443 124 V N 4.676 124.595 119.914 0.009 0.000 2.735 124 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 124 V C 0.796 176.879 176.094 -0.018 0.000 1.061 124 V CA 0.101 62.395 62.300 -0.009 0.000 0.913 124 V CB 1.594 33.391 31.823 -0.042 0.000 1.005 124 V HN 1.028 nan 8.190 nan 0.000 0.428 125 G N 3.469 112.243 108.800 -0.043 0.000 2.195 125 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.246 125 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.246 125 G C 0.448 175.332 174.900 -0.027 0.000 0.984 125 G CA 0.314 45.393 45.100 -0.035 0.000 0.633 125 G HN 0.658 nan 8.290 nan 0.000 0.525 126 L N 1.328 122.531 121.223 -0.034 0.000 2.645 126 L HA 0.427 4.767 4.340 -0.000 0.000 0.234 126 L C 1.913 178.763 176.870 -0.033 0.000 1.165 126 L CA 0.237 55.058 54.840 -0.031 0.000 0.944 126 L CB -0.997 41.043 42.059 -0.032 0.000 1.149 126 L HN 0.915 nan 8.230 nan 0.000 0.446 127 G N 0.877 109.656 108.800 -0.035 0.000 2.598 127 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.269 127 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.269 127 G C 0.919 175.809 174.900 -0.016 0.000 1.289 127 G CA 0.177 45.265 45.100 -0.020 0.000 0.926 127 G HN 0.315 nan 8.290 nan 0.000 0.567 128 A N -1.200 121.642 122.820 0.037 0.000 2.024 128 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 128 A C 2.156 179.794 177.584 0.090 0.000 1.164 128 A CA 2.569 54.682 52.037 0.127 0.000 0.643 128 A CB -0.496 18.566 19.000 0.104 0.000 0.806 128 A HN 1.265 nan 8.150 nan 0.000 0.451 129 E N 0.241 120.448 120.200 0.012 0.000 2.160 129 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 129 E C 1.917 178.495 176.600 -0.037 0.000 0.991 129 E CA 1.423 57.809 56.400 -0.023 0.000 0.810 129 E CB -0.819 28.871 29.700 -0.016 0.000 0.742 129 E HN 0.442 nan 8.360 nan 0.000 0.466 130 G N -0.581 108.179 108.800 -0.067 0.000 2.503 130 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 130 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 130 G C 1.291 176.110 174.900 -0.134 0.000 1.131 130 G CA 1.286 46.308 45.100 -0.129 0.000 0.756 130 G HN 0.415 nan 8.290 nan 0.000 0.572 131 Y N 0.650 120.893 120.300 -0.095 0.000 2.181 131 Y HA -0.070 4.480 4.550 -0.000 0.000 0.288 131 Y C 3.005 178.822 175.900 -0.137 0.000 1.146 131 Y CA 1.656 59.696 58.100 -0.099 0.000 1.164 131 Y CB 0.016 38.427 38.460 -0.081 0.000 0.982 131 Y HN 0.128 nan 8.280 nan 0.000 0.515 132 K N -0.009 120.341 120.400 -0.082 0.000 2.062 132 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 132 K C 1.923 178.530 176.600 0.012 0.000 1.051 132 K CA 1.197 57.301 56.287 -0.304 0.000 0.941 132 K CB -0.309 31.835 32.500 -0.594 0.000 0.719 132 K HN 0.280 nan 8.250 nan 0.000 0.440 133 L N 0.515 121.743 121.223 0.008 0.000 2.079 133 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 133 L C 2.567 179.476 176.870 0.065 0.000 1.081 133 L CA 1.215 56.086 54.840 0.052 0.000 0.752 133 L CB -0.600 41.468 42.059 0.015 0.000 0.896 133 L HN 0.219 nan 8.230 nan 0.000 0.433 134 A N -0.345 122.488 122.820 0.022 0.000 1.897 134 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 134 A C 2.337 179.931 177.584 0.017 0.000 1.181 134 A CA 1.352 53.399 52.037 0.017 0.000 0.620 134 A CB -0.744 18.230 19.000 -0.043 0.000 0.821 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 V N 0.339 120.267 119.914 0.023 0.000 2.332 135 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 135 V C 2.656 178.793 176.094 0.071 0.000 1.055 135 V CA 2.398 64.703 62.300 0.009 0.000 1.038 135 V CB -0.878 31.090 31.823 0.242 0.000 0.651 135 V HN 0.535 nan 8.190 nan 0.000 0.450 136 R N -1.198 119.407 120.500 0.174 0.000 2.081 136 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 136 R C 2.341 178.686 176.300 0.075 0.000 1.131 136 R CA 2.020 58.204 56.100 0.139 0.000 0.960 136 R CB -0.592 29.806 30.300 0.163 0.000 0.856 136 R HN 0.660 nan 8.270 nan 0.000 0.436 137 Y N 1.378 121.669 120.300 -0.015 0.000 2.128 137 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 137 Y C 1.900 177.767 175.900 -0.055 0.000 1.154 137 Y CA 1.339 59.421 58.100 -0.031 0.000 1.149 137 Y CB -0.278 38.156 38.460 -0.044 0.000 0.976 137 Y HN -0.086 nan 8.280 nan 0.000 0.505 138 L N 0.225 121.316 121.223 -0.219 0.000 2.012 138 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 138 L C 2.542 179.301 176.870 -0.184 0.000 1.073 138 L CA 1.648 56.272 54.840 -0.362 0.000 0.748 138 L CB -1.416 40.218 42.059 -0.708 0.000 0.891 138 L HN 0.390 nan 8.230 nan 0.000 0.431 139 L N -0.812 120.386 121.223 -0.041 0.000 1.990 139 L HA -0.301 4.039 4.340 -0.000 0.000 0.213 139 L C 2.678 179.546 176.870 -0.004 0.000 1.072 139 L CA 1.890 56.797 54.840 0.112 0.000 0.755 139 L CB -0.593 41.529 42.059 0.104 0.000 0.889 139 L HN 0.502 nan 8.230 nan 0.000 0.432 140 S N -1.195 114.457 115.700 -0.079 0.000 2.465 140 S HA -0.150 4.320 4.470 -0.000 0.000 0.241 140 S C 1.168 175.668 174.600 -0.166 0.000 1.000 140 S CA 0.621 58.757 58.200 -0.105 0.000 0.964 140 S CB -0.217 62.927 63.200 -0.094 0.000 0.763 140 S HN 0.339 nan 8.310 nan 0.000 0.512 141 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.679 55.803 -0.206 0.000 1.022 141 Q CB 0.000 28.559 28.738 -0.299 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481