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 1a5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRA KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNAAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2 E N 1.551 121.757 120.200 0.010 0.000 2.344 2 E HA 0.059 4.411 4.350 0.004 0.000 0.270 2 E C -0.470 176.138 176.600 0.013 0.000 1.021 2 E CA -0.070 56.337 56.400 0.012 0.000 0.887 2 E CB 0.762 30.469 29.700 0.011 0.000 0.997 2 E HN 0.505 nan 8.360 nan 0.000 0.429 3 T N 1.196 115.758 114.554 0.012 0.000 2.860 3 T HA 0.283 4.636 4.350 0.004 0.000 0.299 3 T C 1.206 175.911 174.700 0.008 0.000 1.045 3 T CA -0.201 61.904 62.100 0.008 0.000 1.071 3 T CB 1.577 70.448 68.868 0.006 0.000 0.985 3 T HN 0.497 nan 8.240 nan 0.000 0.537 4 A N 1.782 124.598 122.820 -0.007 0.000 1.908 4 A HA 0.139 4.462 4.320 0.004 0.000 0.218 4 A C 2.659 180.236 177.584 -0.011 0.000 1.181 4 A CA 1.869 53.888 52.037 -0.030 0.000 0.627 4 A CB -1.531 17.419 19.000 -0.084 0.000 0.818 4 A HN 1.266 nan 8.150 nan 0.000 0.445 5 A N -0.268 122.541 122.820 -0.019 0.000 1.902 5 A HA 0.181 4.503 4.320 0.004 0.000 0.217 5 A C 2.487 180.121 177.584 0.083 0.000 1.181 5 A CA 2.037 54.075 52.037 0.002 0.000 0.623 5 A CB -0.943 18.039 19.000 -0.030 0.000 0.818 5 A HN 1.056 nan 8.150 nan 0.000 0.443 6 A N -0.411 122.442 122.820 0.055 0.000 1.930 6 A HA -0.114 4.208 4.320 0.004 0.000 0.217 6 A C 2.125 179.749 177.584 0.066 0.000 1.175 6 A CA 1.813 53.886 52.037 0.059 0.000 0.627 6 A CB -0.395 18.624 19.000 0.032 0.000 0.815 6 A HN 0.532 nan 8.150 nan 0.000 0.443 7 K N -1.427 119.010 120.400 0.062 0.000 2.097 7 K HA -0.143 4.179 4.320 0.004 0.000 0.205 7 K C 1.777 178.415 176.600 0.064 0.000 1.050 7 K CA 1.518 57.829 56.287 0.041 0.000 0.938 7 K CB -0.298 32.226 32.500 0.040 0.000 0.718 7 K HN 0.429 nan 8.250 nan 0.000 0.442 8 F N 2.204 122.157 119.950 0.005 0.000 2.146 8 F HA -0.133 4.396 4.527 0.004 0.000 0.298 8 F C 1.812 177.665 175.800 0.088 0.000 1.096 8 F CA 1.642 59.702 58.000 0.101 0.000 1.275 8 F CB -0.015 39.024 39.000 0.066 0.000 1.008 8 F HN 0.102 nan 8.300 nan 0.000 0.480 9 E N 0.016 120.376 120.200 0.267 0.000 2.051 9 E HA -0.271 4.081 4.350 0.004 0.000 0.192 9 E C 2.333 178.932 176.600 -0.001 0.000 0.991 9 E CA 1.424 57.912 56.400 0.147 0.000 0.799 9 E CB -0.293 29.495 29.700 0.146 0.000 0.748 9 E HN 0.375 nan 8.360 nan 0.000 0.449 10 R N 0.886 121.374 120.500 -0.019 0.000 2.073 10 R HA -0.178 4.165 4.340 0.004 0.000 0.234 10 R C 2.177 178.405 176.300 -0.121 0.000 1.134 10 R CA 1.690 57.764 56.100 -0.044 0.000 0.952 10 R CB 0.034 30.311 30.300 -0.038 0.000 0.850 10 R HN 0.201 nan 8.270 nan 0.000 0.433 11 Q N -1.460 118.155 119.800 -0.309 0.000 2.245 11 Q HA -0.092 4.251 4.340 0.004 0.000 0.201 11 Q C 1.121 176.518 176.000 -1.004 0.000 0.955 11 Q CA 0.897 56.312 55.803 -0.646 0.000 0.870 11 Q CB 0.348 28.543 28.738 -0.905 0.000 0.945 11 Q HN 0.593 nan 8.270 nan 0.000 0.461 12 H N -1.935 116.819 119.070 -0.527 0.000 3.241 12 H HA 0.237 4.796 4.556 0.005 0.000 0.260 12 H C 0.147 175.338 175.328 -0.229 0.000 1.084 12 H CA 0.001 55.668 56.048 -0.636 0.000 1.203 12 H CB 0.848 30.007 29.762 -1.005 0.000 1.524 12 H HN 0.098 nan 8.280 nan 0.000 0.521 13 M N 1.601 121.204 119.600 0.004 0.000 2.144 13 M HA 0.170 4.653 4.480 0.004 0.000 0.356 13 M C -0.409 175.958 176.300 0.112 0.000 1.217 13 M CA -0.071 55.279 55.300 0.084 0.000 1.087 13 M CB 1.147 33.807 32.600 0.099 0.000 1.609 13 M HN -0.013 nan 8.290 nan 0.000 0.467 14 D N 1.349 121.790 120.400 0.069 0.000 2.517 14 D HA 0.294 4.937 4.640 0.004 0.000 0.263 14 D C 0.009 176.373 176.300 0.106 0.000 1.233 14 D CA -0.044 53.986 54.000 0.051 0.000 0.849 14 D CB 0.714 41.516 40.800 0.005 0.000 1.261 14 D HN 0.414 nan 8.370 nan 0.000 0.516 15 S N -0.427 115.329 115.700 0.093 0.000 2.603 15 S HA -0.074 4.399 4.470 0.004 0.000 0.220 15 S C 1.934 176.590 174.600 0.092 0.000 0.967 15 S CA 0.512 58.773 58.200 0.101 0.000 0.920 15 S CB 0.130 63.376 63.200 0.077 0.000 0.773 15 S HN 0.521 nan 8.310 nan 0.000 0.529 16 S N 0.551 116.302 115.700 0.085 0.000 2.453 16 S HA 0.036 4.508 4.470 0.004 0.000 0.231 16 S C 0.830 175.469 174.600 0.064 0.000 1.005 16 S CA 0.396 58.631 58.200 0.059 0.000 0.949 16 S CB -0.123 63.100 63.200 0.039 0.000 0.774 16 S HN 0.317 nan 8.310 nan 0.000 0.510 17 T N 0.787 115.405 114.554 0.107 0.000 2.907 17 T HA 0.519 4.872 4.350 0.004 0.000 0.292 17 T C 0.857 175.557 174.700 0.001 0.000 1.043 17 T CA -0.110 62.016 62.100 0.043 0.000 1.003 17 T CB 1.898 70.788 68.868 0.037 0.000 1.084 17 T HN 0.255 nan 8.240 nan 0.000 0.483 18 S N 1.732 117.372 115.700 -0.101 0.000 2.528 18 S HA 0.596 5.068 4.470 0.004 0.000 0.219 18 S C 0.641 175.048 174.600 -0.323 0.000 0.985 18 S CA 0.225 58.358 58.200 -0.113 0.000 0.914 18 S CB -0.029 63.127 63.200 -0.073 0.000 0.776 18 S HN 1.153 nan 8.310 nan 0.000 0.526 19 A N 0.131 122.576 122.820 -0.626 0.000 2.544 19 A HA 0.731 5.054 4.320 0.004 0.000 0.291 19 A C -0.713 176.353 177.584 -0.863 0.000 1.055 19 A CA -0.547 50.966 52.037 -0.874 0.000 0.651 19 A CB -0.092 18.682 19.000 -0.377 0.000 1.296 19 A HN 1.069 nan 8.150 nan 0.000 0.431 20 A N 0.921 123.261 122.820 -0.800 0.000 2.545 20 A HA 0.469 4.792 4.320 0.004 0.000 0.253 20 A C 1.405 178.785 177.584 -0.339 0.000 1.074 20 A CA 0.615 52.184 52.037 -0.780 0.000 0.760 20 A CB -0.487 18.158 19.000 -0.591 0.000 1.005 20 A HN 2.056 nan 8.150 nan 0.000 0.506 21 S N 2.380 117.968 115.700 -0.187 0.000 2.345 21 S HA 0.010 4.482 4.470 0.004 0.000 0.219 21 S C 1.113 175.696 174.600 -0.028 0.000 1.031 21 S CA 0.971 59.129 58.200 -0.069 0.000 0.984 21 S CB -0.612 62.589 63.200 0.000 0.000 0.874 21 S HN 1.648 nan 8.310 nan 0.000 0.451 22 S N 0.594 116.311 115.700 0.027 0.000 2.811 22 S HA 0.561 5.033 4.470 0.004 0.000 0.311 22 S C 0.780 175.420 174.600 0.068 0.000 1.152 22 S CA -0.093 58.129 58.200 0.037 0.000 0.864 22 S CB 1.226 64.451 63.200 0.041 0.000 1.226 22 S HN 0.465 nan 8.310 nan 0.000 0.541 23 S N -0.181 115.554 115.700 0.059 0.000 2.555 23 S HA 0.024 4.497 4.470 0.004 0.000 0.230 23 S C 0.802 175.462 174.600 0.100 0.000 0.978 23 S CA 0.790 59.035 58.200 0.076 0.000 0.934 23 S CB -0.985 62.248 63.200 0.055 0.000 0.766 23 S HN 0.727 nan 8.310 nan 0.000 0.533 24 N N -0.230 118.526 118.700 0.092 0.000 2.280 24 N HA 0.206 4.949 4.740 0.004 0.000 0.192 24 N C 1.002 176.558 175.510 0.077 0.000 1.109 24 N CA -0.034 53.061 53.050 0.076 0.000 0.855 24 N CB -0.158 38.354 38.487 0.042 0.000 0.974 24 N HN 0.466 nan 8.380 nan 0.000 0.482 25 Y N 0.911 121.202 120.300 -0.014 0.000 2.069 25 Y HA -0.401 4.152 4.550 0.005 0.000 0.278 25 Y C 2.115 177.974 175.900 -0.068 0.000 1.175 25 Y CA 1.635 59.705 58.100 -0.050 0.000 1.134 25 Y CB -0.506 37.930 38.460 -0.039 0.000 0.965 25 Y HN 0.107 nan 8.280 nan 0.000 0.498 26 c N 0.626 119.306 118.600 0.134 0.000 2.429 26 c HA -0.197 4.376 4.570 0.004 0.000 0.277 26 c C 2.485 176.489 174.090 -0.143 0.000 1.262 26 c CA 1.647 57.976 56.329 0.001 0.000 1.733 26 c CB -1.741 40.867 42.510 0.164 0.000 2.010 26 c HN 0.681 nan 8.230 nan 0.000 0.483 27 N N -0.067 118.633 118.700 0.000 0.000 2.120 27 N HA -0.199 4.544 4.740 0.004 0.000 0.188 27 N C 1.837 177.298 175.510 -0.082 0.000 1.024 27 N CA 1.209 54.285 53.050 0.043 0.000 0.852 27 N CB -0.151 38.391 38.487 0.091 0.000 1.003 27 N HN 0.508 nan 8.380 nan 0.000 0.424 28 Q N 0.088 119.797 119.800 -0.152 0.000 1.993 28 Q HA -0.037 4.305 4.340 0.004 0.000 0.202 28 Q C 1.993 177.811 176.000 -0.303 0.000 0.984 28 Q CA 1.480 57.158 55.803 -0.208 0.000 0.837 28 Q CB 0.026 28.611 28.738 -0.255 0.000 0.902 28 Q HN 0.310 nan 8.270 nan 0.000 0.423 29 M N -0.844 118.443 119.600 -0.522 0.000 2.132 29 M HA -0.099 4.384 4.480 0.004 0.000 0.263 29 M C 1.926 178.040 176.300 -0.312 0.000 1.065 29 M CA 1.210 56.139 55.300 -0.618 0.000 1.122 29 M CB -0.650 31.175 32.600 -1.293 0.000 1.365 29 M HN 0.331 nan 8.290 nan 0.000 0.411 30 M N -0.029 119.420 119.600 -0.253 0.000 2.202 30 M HA -0.187 4.295 4.480 0.004 0.000 0.262 30 M C 2.078 178.316 176.300 -0.104 0.000 1.063 30 M CA 1.551 56.739 55.300 -0.188 0.000 1.097 30 M CB -1.272 31.010 32.600 -0.531 0.000 1.382 30 M HN 0.202 nan 8.290 nan 0.000 0.413 31 K N 0.704 121.044 120.400 -0.099 0.000 2.021 31 K HA -0.059 4.263 4.320 0.004 0.000 0.205 31 K C 2.020 178.585 176.600 -0.059 0.000 1.047 31 K CA 1.774 58.034 56.287 -0.046 0.000 0.943 31 K CB -0.199 32.279 32.500 -0.035 0.000 0.725 31 K HN 0.286 nan 8.250 nan 0.000 0.439 32 S N -0.198 115.444 115.700 -0.097 0.000 2.507 32 S HA 0.005 4.477 4.470 0.004 0.000 0.235 32 S C 1.528 176.084 174.600 -0.073 0.000 0.988 32 S CA 0.295 58.443 58.200 -0.087 0.000 0.944 32 S CB -0.119 63.012 63.200 -0.115 0.000 0.762 32 S HN 0.181 nan 8.310 nan 0.000 0.526 33 R N 1.481 121.942 120.500 -0.066 0.000 2.334 33 R HA 0.279 4.621 4.340 0.004 0.000 0.220 33 R C -0.106 176.178 176.300 -0.027 0.000 0.917 33 R CA 0.173 56.255 56.100 -0.029 0.000 1.073 33 R CB -1.441 28.881 30.300 0.038 0.000 1.056 33 R HN 0.699 nan 8.270 nan 0.000 0.506 34 N N -0.077 118.609 118.700 -0.024 0.000 2.776 34 N HA -0.173 4.570 4.740 0.004 0.000 0.249 34 N C 0.012 175.517 175.510 -0.008 0.000 1.111 34 N CA 0.247 53.291 53.050 -0.010 0.000 0.711 34 N CB -1.340 37.141 38.487 -0.010 0.000 1.065 34 N HN 0.151 nan 8.380 nan 0.000 0.556 35 L N -0.312 120.903 121.223 -0.013 0.000 2.607 35 L HA 0.140 4.482 4.340 0.004 0.000 0.228 35 L C 1.444 178.340 176.870 0.043 0.000 1.123 35 L CA 0.937 55.767 54.840 -0.018 0.000 0.890 35 L CB 0.214 42.231 42.059 -0.070 0.000 1.103 35 L HN 0.373 nan 8.230 nan 0.000 0.468 36 T N -5.882 108.721 114.554 0.082 0.000 3.296 36 T HA 0.238 4.590 4.350 0.004 0.000 0.285 36 T C 1.075 175.907 174.700 0.220 0.000 1.014 36 T CA -0.427 61.781 62.100 0.180 0.000 0.920 36 T CB 0.507 69.498 68.868 0.204 0.000 1.143 36 T HN -0.110 nan 8.240 nan 0.000 0.522 37 K N 1.916 122.400 120.400 0.139 0.000 2.019 37 K HA 0.149 4.472 4.320 0.004 0.000 0.209 37 K C 1.721 178.436 176.600 0.192 0.000 1.032 37 K CA 1.232 57.607 56.287 0.146 0.000 0.947 37 K CB -0.167 32.376 32.500 0.071 0.000 0.757 37 K HN 0.109 nan 8.250 nan 0.000 0.444 38 D N 0.392 120.833 120.400 0.068 0.000 2.317 38 D HA -0.014 4.628 4.640 0.004 0.000 0.211 38 D C -0.138 176.003 176.300 -0.265 0.000 0.966 38 D CA 0.726 54.725 54.000 -0.001 0.000 0.876 38 D CB 0.283 41.063 40.800 -0.033 0.000 0.927 38 D HN 0.159 nan 8.370 nan 0.000 0.519 39 R N -1.183 119.120 120.500 -0.327 0.000 2.780 39 R HA 0.631 4.973 4.340 0.004 0.000 0.280 39 R C -1.536 174.643 176.300 -0.201 0.000 1.016 39 R CA -0.873 54.780 56.100 -0.746 0.000 0.854 39 R CB 0.386 30.396 30.300 -0.483 0.000 1.293 39 R HN -0.138 nan 8.270 nan 0.000 0.483 40 A N 0.745 123.510 122.820 -0.092 0.000 2.274 40 A HA 0.547 4.869 4.320 0.004 0.000 0.309 40 A C -0.575 177.069 177.584 0.100 0.000 1.226 40 A CA -0.634 51.489 52.037 0.143 0.000 0.853 40 A CB 0.529 19.666 19.000 0.227 0.000 1.146 40 A HN 0.601 nan 8.150 nan 0.000 0.518 41 K N 4.071 124.547 120.400 0.127 0.000 2.412 41 K HA 0.179 4.501 4.320 0.004 0.000 0.284 41 K C -1.514 175.196 176.600 0.183 0.000 1.046 41 K CA -1.480 54.856 56.287 0.082 0.000 0.999 41 K CB 0.768 33.278 32.500 0.017 0.000 0.941 41 K HN 0.448 nan 8.250 nan 0.000 0.474 42 P HA -0.089 nan 4.420 nan 0.000 0.219 42 P C -0.288 177.115 177.300 0.171 0.000 1.150 42 P CA 0.646 63.812 63.100 0.110 0.000 0.814 42 P CB 0.324 32.045 31.700 0.036 0.000 0.787 43 V N -0.139 119.847 119.914 0.121 0.000 2.760 43 V HA 0.521 4.643 4.120 0.004 0.000 0.309 43 V C -0.712 175.388 176.094 0.010 0.000 1.077 43 V CA -0.590 61.765 62.300 0.091 0.000 0.910 43 V CB 1.858 33.717 31.823 0.060 0.000 1.008 43 V HN 0.014 nan 8.190 nan 0.000 0.424 44 N N 1.235 119.899 118.700 -0.059 0.000 2.405 44 N HA 0.617 5.359 4.740 0.004 0.000 0.274 44 N C -1.291 174.016 175.510 -0.339 0.000 1.170 44 N CA -0.258 52.648 53.050 -0.239 0.000 0.848 44 N CB 2.560 40.811 38.487 -0.392 0.000 1.629 44 N HN 0.622 nan 8.380 nan 0.000 0.481 45 T N 2.160 116.419 114.554 -0.491 0.000 2.829 45 T HA 0.538 4.890 4.350 0.004 0.000 0.280 45 T C -1.106 173.187 174.700 -0.679 0.000 0.999 45 T CA -0.182 61.579 62.100 -0.564 0.000 0.983 45 T CB 0.259 68.587 68.868 -0.899 0.000 0.968 45 T HN 0.250 nan 8.240 nan 0.000 0.446 46 F N 1.711 121.517 119.950 -0.240 0.000 2.450 46 F HA 0.595 5.124 4.527 0.003 0.000 0.332 46 F C 0.030 175.602 175.800 -0.379 0.000 1.093 46 F CA -0.952 56.889 58.000 -0.265 0.000 1.003 46 F CB 1.517 40.427 39.000 -0.151 0.000 1.151 46 F HN 0.170 nan 8.300 nan 0.000 0.474 47 V N 3.387 123.217 119.914 -0.141 0.000 2.384 47 V HA 0.236 4.359 4.120 0.004 0.000 0.287 47 V C -0.188 175.792 176.094 -0.190 0.000 1.020 47 V CA -0.845 61.388 62.300 -0.112 0.000 0.850 47 V CB 1.089 32.954 31.823 0.070 0.000 0.987 47 V HN 0.630 nan 8.190 nan 0.000 0.436 48 H N 4.392 123.514 119.070 0.086 0.000 2.588 48 H HA 0.484 5.043 4.556 0.004 0.000 0.223 48 H C -0.265 175.094 175.328 0.053 0.000 1.804 48 H CA -0.162 55.919 56.048 0.055 0.000 1.269 48 H CB 0.350 30.114 29.762 0.004 0.000 1.670 48 H HN 0.640 nan 8.280 nan 0.000 0.539 49 E N 0.697 120.977 120.200 0.134 0.000 2.446 49 E HA 0.195 4.548 4.350 0.004 0.000 0.276 49 E C -0.113 176.543 176.600 0.094 0.000 0.969 49 E CA -0.790 55.674 56.400 0.107 0.000 0.800 49 E CB 1.916 31.675 29.700 0.100 0.000 1.341 49 E HN 0.372 nan 8.360 nan 0.000 0.460 50 S N 0.106 115.853 115.700 0.077 0.000 2.579 50 S HA 0.045 4.518 4.470 0.004 0.000 0.275 50 S C 1.161 175.807 174.600 0.076 0.000 1.345 50 S CA -0.503 57.739 58.200 0.068 0.000 1.031 50 S CB 0.632 63.864 63.200 0.053 0.000 0.892 50 S HN 0.541 nan 8.310 nan 0.000 0.529 51 L N 2.498 123.765 121.223 0.074 0.000 2.083 51 L HA 0.049 4.392 4.340 0.004 0.000 0.209 51 L C 2.575 179.479 176.870 0.057 0.000 1.083 51 L CA 2.345 57.235 54.840 0.083 0.000 0.752 51 L CB -1.531 40.574 42.059 0.076 0.000 0.899 51 L HN 0.956 nan 8.230 nan 0.000 0.433 52 A N -0.876 121.969 122.820 0.042 0.000 1.902 52 A HA -0.234 4.089 4.320 0.004 0.000 0.217 52 A C 2.020 179.619 177.584 0.025 0.000 1.181 52 A CA 1.947 53.999 52.037 0.026 0.000 0.623 52 A CB -0.840 18.174 19.000 0.025 0.000 0.818 52 A HN 0.511 nan 8.150 nan 0.000 0.443 53 D N -0.581 119.842 120.400 0.038 0.000 2.144 53 D HA -0.076 4.567 4.640 0.004 0.000 0.200 53 D C 2.002 178.324 176.300 0.036 0.000 0.978 53 D CA 1.248 55.272 54.000 0.040 0.000 0.833 53 D CB -0.192 40.640 40.800 0.053 0.000 0.961 53 D HN 0.214 nan 8.370 nan 0.000 0.470 54 V N 0.531 120.479 119.914 0.056 0.000 2.453 54 V HA -0.182 3.941 4.120 0.004 0.000 0.247 54 V C 2.330 178.416 176.094 -0.013 0.000 1.048 54 V CA 1.322 63.661 62.300 0.066 0.000 1.049 54 V CB -0.391 31.528 31.823 0.161 0.000 0.672 54 V HN 0.182 nan 8.190 nan 0.000 0.457 55 Q N 0.011 119.794 119.800 -0.027 0.000 2.170 55 Q HA -0.121 4.221 4.340 0.004 0.000 0.203 55 Q C 2.330 178.266 176.000 -0.105 0.000 0.976 55 Q CA 1.537 57.284 55.803 -0.094 0.000 0.858 55 Q CB -0.373 28.328 28.738 -0.062 0.000 0.907 55 Q HN 0.663 nan 8.270 nan 0.000 0.433 56 A N 0.320 123.102 122.820 -0.062 0.000 2.125 56 A HA -0.098 4.225 4.320 0.004 0.000 0.219 56 A C 2.182 179.700 177.584 -0.110 0.000 1.156 56 A CA 0.842 52.842 52.037 -0.063 0.000 0.671 56 A CB -0.366 18.623 19.000 -0.018 0.000 0.794 56 A HN 0.208 nan 8.150 nan 0.000 0.459 57 V N -1.081 118.761 119.914 -0.120 0.000 2.594 57 V HA -0.278 3.844 4.120 0.004 0.000 0.253 57 V C 2.277 178.228 176.094 -0.239 0.000 1.069 57 V CA 1.719 63.930 62.300 -0.149 0.000 1.082 57 V CB -1.037 30.730 31.823 -0.094 0.000 0.680 57 V HN 0.711 nan 8.190 nan 0.000 0.469 58 c N 0.772 119.167 118.600 -0.343 0.000 2.466 58 c HA -0.030 4.542 4.570 0.004 0.000 0.283 58 c C 2.406 176.042 174.090 -0.756 0.000 1.472 58 c CA 1.132 57.047 56.329 -0.691 0.000 1.765 58 c CB -1.545 40.659 42.510 -0.511 0.000 1.724 58 c HN 0.730 nan 8.230 nan 0.000 0.560 59 S N -1.677 113.800 115.700 -0.372 0.000 2.663 59 S HA 0.241 4.714 4.470 0.004 0.000 0.243 59 S C 0.290 174.832 174.600 -0.097 0.000 1.009 59 S CA -0.409 57.674 58.200 -0.196 0.000 0.988 59 S CB 0.031 63.179 63.200 -0.086 0.000 0.896 59 S HN 0.689 nan 8.310 nan 0.000 0.502 60 Q N 0.987 120.689 119.800 -0.163 0.000 3.042 60 Q HA 0.431 4.773 4.340 0.004 0.000 0.201 60 Q C -0.645 175.279 176.000 -0.126 0.000 1.156 60 Q CA -0.898 54.652 55.803 -0.421 0.000 0.440 60 Q CB 0.128 28.379 28.738 -0.811 0.000 5.406 60 Q HN 0.141 nan 8.270 nan 0.000 0.316 61 K N 2.440 122.669 120.400 -0.285 0.000 2.336 61 K HA 0.017 4.339 4.320 0.004 0.000 0.290 61 K C -0.530 176.055 176.600 -0.025 0.000 1.067 61 K CA 0.300 56.591 56.287 0.008 0.000 0.962 61 K CB -0.363 32.154 32.500 0.028 0.000 1.008 61 K HN 0.369 nan 8.250 nan 0.000 0.467 62 N N 4.103 122.761 118.700 -0.069 0.000 2.431 62 N HA 0.133 4.875 4.740 0.004 0.000 0.265 62 N C -0.658 174.670 175.510 -0.303 0.000 1.184 62 N CA -0.267 52.505 53.050 -0.463 0.000 0.943 62 N CB 0.447 38.766 38.487 -0.281 0.000 1.080 62 N HN 0.341 nan 8.380 nan 0.000 0.477 63 V N 0.540 120.243 119.914 -0.353 0.000 3.160 63 V HA 0.811 4.934 4.120 0.004 0.000 0.310 63 V C -0.038 175.940 176.094 -0.194 0.000 1.181 63 V CA -1.252 60.926 62.300 -0.203 0.000 1.047 63 V CB 0.959 32.691 31.823 -0.151 0.000 1.068 63 V HN 0.642 nan 8.190 nan 0.000 0.441 64 A N 0.337 123.080 122.820 -0.128 0.000 2.407 64 A HA 0.572 4.894 4.320 0.004 0.000 0.248 64 A C 0.411 177.937 177.584 -0.098 0.000 1.082 64 A CA -0.071 51.905 52.037 -0.102 0.000 0.785 64 A CB -0.094 18.864 19.000 -0.071 0.000 1.020 64 A HN 1.149 nan 8.150 nan 0.000 0.489 65 c N 1.006 119.556 118.600 -0.084 0.000 2.480 65 c HA 0.276 4.848 4.570 0.004 0.000 0.358 65 c C 2.200 176.255 174.090 -0.059 0.000 1.309 65 c CA -0.367 55.917 56.329 -0.074 0.000 2.465 65 c CB 0.643 43.117 42.510 -0.061 0.000 2.379 65 c HN 1.114 nan 8.230 nan 0.000 0.642 66 K N 1.424 121.791 120.400 -0.054 0.000 2.152 66 K HA -0.162 4.160 4.320 0.004 0.000 0.206 66 K C 1.422 178.000 176.600 -0.037 0.000 1.048 66 K CA 2.003 58.266 56.287 -0.041 0.000 0.933 66 K CB -0.101 32.379 32.500 -0.033 0.000 0.721 66 K HN 0.814 nan 8.250 nan 0.000 0.447 67 N N -0.814 117.860 118.700 -0.043 0.000 2.370 67 N HA 0.040 4.783 4.740 0.004 0.000 0.198 67 N C 0.846 176.336 175.510 -0.033 0.000 1.156 67 N CA 0.863 53.890 53.050 -0.038 0.000 0.839 67 N CB 0.543 39.002 38.487 -0.047 0.000 0.989 67 N HN 0.318 nan 8.380 nan 0.000 0.468 68 G N -0.678 108.101 108.800 -0.035 0.000 2.241 68 G HA2 -0.318 3.645 3.960 0.004 0.000 0.244 68 G HA3 -0.318 3.645 3.960 0.004 0.000 0.244 68 G C -0.098 174.782 174.900 -0.033 0.000 0.998 68 G CA 0.095 45.176 45.100 -0.032 0.000 0.621 68 G HN 0.495 nan 8.290 nan 0.000 0.519 69 Q N 0.101 119.882 119.800 -0.033 0.000 2.386 69 Q HA 0.359 4.701 4.340 0.004 0.000 0.282 69 Q C 0.791 176.767 176.000 -0.041 0.000 1.050 69 Q CA 1.107 56.895 55.803 -0.025 0.000 0.918 69 Q CB 0.687 29.415 28.738 -0.017 0.000 1.266 69 Q HN 0.177 nan 8.270 nan 0.000 0.423 70 T N 0.905 115.438 114.554 -0.035 0.000 3.214 70 T HA 0.090 4.442 4.350 0.004 0.000 0.264 70 T C 0.273 174.923 174.700 -0.083 0.000 1.012 70 T CA -0.175 61.885 62.100 -0.067 0.000 0.901 70 T CB -0.384 68.455 68.868 -0.049 0.000 1.070 70 T HN 0.688 nan 8.240 nan 0.000 0.561 71 N N -0.544 118.132 118.700 -0.039 0.000 2.380 71 N HA 0.254 4.997 4.740 0.004 0.000 0.255 71 N C -0.187 175.311 175.510 -0.020 0.000 1.158 71 N CA -0.499 52.578 53.050 0.046 0.000 0.878 71 N CB -0.086 38.495 38.487 0.157 0.000 1.138 71 N HN 0.091 nan 8.380 nan 0.000 0.509 72 c N 0.472 118.945 118.600 -0.211 0.000 2.365 72 c HA 0.500 5.073 4.570 0.004 0.000 0.349 72 c C -0.855 172.961 174.090 -0.456 0.000 1.191 72 c CA -0.288 55.932 56.329 -0.182 0.000 2.114 72 c CB -0.266 42.153 42.510 -0.152 0.000 2.367 72 c HN 0.438 nan 8.230 nan 0.000 0.530 73 Y N 0.943 121.171 120.300 -0.119 0.000 2.442 73 Y HA 0.467 5.019 4.550 0.004 0.000 0.344 73 Y C -0.006 175.804 175.900 -0.151 0.000 0.976 73 Y CA -0.402 57.623 58.100 -0.125 0.000 1.040 73 Y CB 1.232 39.613 38.460 -0.132 0.000 1.228 73 Y HN 0.613 nan 8.280 nan 0.000 0.451 74 Q N 2.259 122.037 119.800 -0.037 0.000 2.271 74 Q HA 0.492 4.835 4.340 0.004 0.000 0.258 74 Q C -0.590 175.365 176.000 -0.076 0.000 0.936 74 Q CA -0.848 54.920 55.803 -0.059 0.000 0.909 74 Q CB 1.171 29.864 28.738 -0.075 0.000 1.253 74 Q HN 0.797 nan 8.270 nan 0.000 0.440 75 S N 3.147 118.839 115.700 -0.013 0.000 2.560 75 S HA 0.033 4.506 4.470 0.004 0.000 0.284 75 S C 0.384 175.054 174.600 0.117 0.000 1.327 75 S CA -0.347 57.849 58.200 -0.008 0.000 1.055 75 S CB 0.352 63.596 63.200 0.072 0.000 0.868 75 S HN 0.665 nan 8.310 nan 0.000 0.506 76 Y N 2.014 122.398 120.300 0.140 0.000 2.242 76 Y HA 0.028 4.581 4.550 0.005 0.000 0.291 76 Y C 1.876 177.911 175.900 0.225 0.000 1.137 76 Y CA 0.690 58.873 58.100 0.139 0.000 1.181 76 Y CB -0.835 37.677 38.460 0.087 0.000 0.989 76 Y HN 0.880 nan 8.280 nan 0.000 0.527 77 S N -1.144 114.749 115.700 0.322 0.000 2.739 77 S HA 0.524 4.997 4.470 0.004 0.000 0.306 77 S C 0.104 174.681 174.600 -0.039 0.000 1.115 77 S CA -0.547 57.750 58.200 0.163 0.000 0.985 77 S CB 1.612 64.874 63.200 0.104 0.000 1.133 77 S HN 0.207 nan 8.310 nan 0.000 0.541 78 T N -0.726 113.694 114.554 -0.224 0.000 2.882 78 T HA 0.616 4.969 4.350 0.004 0.000 0.287 78 T C -0.134 174.510 174.700 -0.092 0.000 1.014 78 T CA -0.622 61.285 62.100 -0.322 0.000 1.049 78 T CB 0.020 68.709 68.868 -0.298 0.000 1.001 78 T HN 0.661 nan 8.240 nan 0.000 0.525 79 M N 1.457 121.031 119.600 -0.043 0.000 2.572 79 M HA 0.386 4.869 4.480 0.004 0.000 0.299 79 M C -0.005 176.328 176.300 0.056 0.000 1.205 79 M CA -0.918 54.401 55.300 0.033 0.000 0.876 79 M CB 2.681 35.326 32.600 0.075 0.000 1.728 79 M HN 0.765 nan 8.290 nan 0.000 0.458 80 S N 2.542 118.292 115.700 0.084 0.000 2.481 80 S HA 0.575 5.047 4.470 0.004 0.000 0.276 80 S C -0.754 173.968 174.600 0.205 0.000 1.247 80 S CA -0.546 57.723 58.200 0.116 0.000 1.053 80 S CB -0.383 62.879 63.200 0.104 0.000 0.925 80 S HN 0.488 nan 8.310 nan 0.000 0.491 81 I N 1.946 122.626 120.570 0.184 0.000 3.074 81 I HA 0.745 4.917 4.170 0.004 0.000 0.310 81 I C -0.725 175.493 176.117 0.167 0.000 1.153 81 I CA -0.582 60.814 61.300 0.161 0.000 0.993 81 I CB 2.395 40.454 38.000 0.098 0.000 1.237 81 I HN 0.348 nan 8.210 nan 0.000 0.443 82 T N 2.031 116.665 114.554 0.133 0.000 2.881 82 T HA 0.301 4.654 4.350 0.004 0.000 0.291 82 T C -1.340 173.432 174.700 0.119 0.000 0.990 82 T CA -0.342 61.846 62.100 0.146 0.000 0.976 82 T CB 0.899 69.885 68.868 0.196 0.000 0.970 82 T HN 0.766 nan 8.240 nan 0.000 0.438 83 D N 2.286 122.739 120.400 0.089 0.000 2.225 83 D HA 0.277 4.919 4.640 0.004 0.000 0.248 83 D C -0.723 175.650 176.300 0.122 0.000 1.096 83 D CA -0.346 53.692 54.000 0.062 0.000 0.863 83 D CB 0.952 41.785 40.800 0.055 0.000 1.156 83 D HN 0.458 nan 8.370 nan 0.000 0.450 84 c N 4.746 123.414 118.600 0.113 0.000 2.301 84 c HA 0.542 5.115 4.570 0.004 0.000 0.323 84 c C 0.204 174.435 174.090 0.235 0.000 1.265 84 c CA -0.767 55.668 56.329 0.176 0.000 1.503 84 c CB 0.177 42.733 42.510 0.077 0.000 2.195 84 c HN 0.605 nan 8.230 nan 0.000 0.477 85 R N 2.111 122.796 120.500 0.308 0.000 2.575 85 R HA 0.360 4.702 4.340 0.004 0.000 0.293 85 R C -0.464 175.940 176.300 0.174 0.000 0.983 85 R CA -0.338 55.903 56.100 0.236 0.000 0.887 85 R CB 1.085 31.459 30.300 0.123 0.000 1.184 85 R HN 0.824 nan 8.270 nan 0.000 0.445 86 E N 1.782 121.986 120.200 0.006 0.000 2.384 86 E HA 0.014 4.366 4.350 0.004 0.000 0.266 86 E C -0.275 176.249 176.600 -0.128 0.000 1.012 86 E CA 0.203 56.426 56.400 -0.295 0.000 0.901 86 E CB 0.796 30.324 29.700 -0.286 0.000 0.967 86 E HN 0.643 nan 8.360 nan 0.000 0.435 87 T N 0.339 114.813 114.554 -0.134 0.000 2.849 87 T HA 0.218 4.571 4.350 0.004 0.000 0.284 87 T C 1.317 175.984 174.700 -0.055 0.000 1.004 87 T CA -0.410 61.654 62.100 -0.059 0.000 1.021 87 T CB 1.436 70.278 68.868 -0.043 0.000 1.013 87 T HN 0.516 nan 8.240 nan 0.000 0.527 88 G N 0.089 108.871 108.800 -0.030 0.000 2.535 88 G HA2 -0.096 3.867 3.960 0.004 0.000 0.218 88 G HA3 -0.096 3.867 3.960 0.004 0.000 0.218 88 G C 1.262 176.146 174.900 -0.027 0.000 1.122 88 G CA 0.600 45.685 45.100 -0.024 0.000 0.769 88 G HN 0.946 nan 8.290 nan 0.000 0.549 89 S N -0.886 114.794 115.700 -0.033 0.000 2.568 89 S HA 0.374 4.846 4.470 0.004 0.000 0.232 89 S C 0.757 175.332 174.600 -0.042 0.000 0.975 89 S CA 0.043 58.225 58.200 -0.029 0.000 0.949 89 S CB 0.458 63.645 63.200 -0.021 0.000 0.829 89 S HN 0.145 nan 8.310 nan 0.000 0.479 90 S N 1.996 117.655 115.700 -0.068 0.000 2.505 90 S HA 0.463 4.936 4.470 0.004 0.000 0.276 90 S C -0.442 174.131 174.600 -0.045 0.000 1.274 90 S CA -0.418 57.727 58.200 -0.091 0.000 1.053 90 S CB 0.492 63.575 63.200 -0.195 0.000 0.919 90 S HN 0.454 nan 8.310 nan 0.000 0.490 91 K N 4.928 125.315 120.400 -0.021 0.000 2.559 91 K HA 0.279 4.601 4.320 0.004 0.000 0.249 91 K C -1.149 175.479 176.600 0.048 0.000 0.958 91 K CA -0.768 55.530 56.287 0.019 0.000 0.901 91 K CB 0.342 32.844 32.500 0.004 0.000 1.124 91 K HN 0.648 nan 8.250 nan 0.000 0.437 92 Y N 5.998 126.279 120.300 -0.031 0.000 2.811 92 Y HA 0.073 4.623 4.550 -0.000 0.000 0.334 92 Y C -1.446 174.449 175.900 -0.007 0.000 1.247 92 Y CA -0.830 57.263 58.100 -0.012 0.000 1.526 92 Y CB 0.787 39.244 38.460 -0.006 0.000 1.284 92 Y HN 0.653 nan 8.280 nan 0.000 0.586 93 P HA 0.003 nan 4.420 nan 0.000 0.240 93 P C -0.819 176.358 177.300 -0.205 0.000 1.190 93 P CA 0.727 63.371 63.100 -0.760 0.000 0.781 93 P CB 0.043 31.323 31.700 -0.701 0.000 0.931 94 N N 1.153 119.777 118.700 -0.127 0.000 2.971 94 N HA 0.284 5.027 4.740 0.004 0.000 0.294 94 N C -0.026 175.475 175.510 -0.015 0.000 1.210 94 N CA -0.239 52.781 53.050 -0.049 0.000 1.157 94 N CB -0.113 38.345 38.487 -0.047 0.000 1.450 94 N HN 0.111 nan 8.380 nan 0.000 0.527 95 A N 1.252 124.088 122.820 0.027 0.000 2.404 95 A HA 0.561 4.884 4.320 0.004 0.000 0.273 95 A C 0.370 177.930 177.584 -0.040 0.000 1.144 95 A CA -0.590 51.439 52.037 -0.013 0.000 0.806 95 A CB 0.236 19.314 19.000 0.130 0.000 1.080 95 A HN 0.506 nan 8.150 nan 0.000 0.509 96 A N 3.054 125.776 122.820 -0.165 0.000 2.276 96 A HA 0.680 5.002 4.320 0.004 0.000 0.316 96 A C -1.001 176.447 177.584 -0.227 0.000 1.229 96 A CA -0.283 51.702 52.037 -0.087 0.000 0.851 96 A CB 0.244 19.209 19.000 -0.059 0.000 1.165 96 A HN 0.744 nan 8.150 nan 0.000 0.513 97 Y N 1.127 121.450 120.300 0.039 0.000 2.446 97 Y HA 0.434 4.986 4.550 0.004 0.000 0.345 97 Y C 0.446 176.380 175.900 0.056 0.000 0.984 97 Y CA -0.498 57.633 58.100 0.051 0.000 1.058 97 Y CB 2.055 40.554 38.460 0.065 0.000 1.220 97 Y HN 0.677 nan 8.280 nan 0.000 0.455 98 K N 1.827 122.349 120.400 0.202 0.000 2.234 98 K HA 0.310 4.632 4.320 0.004 0.000 0.282 98 K C -0.497 176.208 176.600 0.174 0.000 1.039 98 K CA -0.275 56.099 56.287 0.144 0.000 0.928 98 K CB 0.897 33.453 32.500 0.094 0.000 1.039 98 K HN 0.765 nan 8.250 nan 0.000 0.470 99 T N 1.536 116.180 114.554 0.150 0.000 2.758 99 T HA 0.306 4.658 4.350 0.004 0.000 0.285 99 T C -0.823 173.935 174.700 0.097 0.000 0.981 99 T CA -0.461 61.733 62.100 0.156 0.000 0.965 99 T CB 1.028 70.016 68.868 0.200 0.000 0.927 99 T HN 0.473 nan 8.240 nan 0.000 0.448 100 T N 4.869 119.476 114.554 0.089 0.000 2.833 100 T HA 0.389 4.742 4.350 0.004 0.000 0.297 100 T C -0.414 174.311 174.700 0.041 0.000 1.015 100 T CA -0.602 61.532 62.100 0.056 0.000 0.963 100 T CB 1.411 70.314 68.868 0.058 0.000 0.955 100 T HN 0.759 nan 8.240 nan 0.000 0.449 101 Q N 2.566 122.372 119.800 0.010 0.000 2.259 101 Q HA 0.730 5.073 4.340 0.004 0.000 0.249 101 Q C -0.834 175.170 176.000 0.007 0.000 0.914 101 Q CA -0.284 55.511 55.803 -0.012 0.000 0.904 101 Q CB 0.904 29.599 28.738 -0.072 0.000 1.213 101 Q HN 0.881 nan 8.270 nan 0.000 0.428 102 A N 3.618 126.451 122.820 0.022 0.000 2.586 102 A HA 0.600 4.923 4.320 0.004 0.000 0.290 102 A C -1.626 175.977 177.584 0.031 0.000 1.086 102 A CA -0.945 51.107 52.037 0.026 0.000 0.665 102 A CB 1.359 20.384 19.000 0.041 0.000 1.279 102 A HN 0.775 nan 8.150 nan 0.000 0.423 103 N N 1.040 119.751 118.700 0.018 0.000 2.479 103 N HA 0.539 5.281 4.740 0.004 0.000 0.261 103 N C -1.200 174.298 175.510 -0.019 0.000 0.979 103 N CA -0.141 52.910 53.050 0.001 0.000 0.930 103 N CB 1.562 40.039 38.487 -0.017 0.000 1.172 103 N HN 0.606 nan 8.380 nan 0.000 0.499 104 K N 0.578 120.966 120.400 -0.019 0.000 2.499 104 K HA 0.393 4.715 4.320 0.004 0.000 0.277 104 K C -1.184 175.365 176.600 -0.085 0.000 1.025 104 K CA -0.795 55.467 56.287 -0.042 0.000 0.900 104 K CB 1.253 33.798 32.500 0.074 0.000 1.494 104 K HN 0.389 nan 8.250 nan 0.000 0.442 105 H N 0.580 119.688 119.070 0.064 0.000 2.629 105 H HA 0.306 4.864 4.556 0.004 0.000 0.357 105 H C -0.083 175.267 175.328 0.037 0.000 1.121 105 H CA -0.363 55.714 56.048 0.048 0.000 1.406 105 H CB 0.334 30.115 29.762 0.032 0.000 1.456 105 H HN 0.419 nan 8.280 nan 0.000 0.579 106 I N -0.100 120.545 120.570 0.126 0.000 2.607 106 I HA 0.546 4.718 4.170 0.004 0.000 0.305 106 I C -0.799 175.234 176.117 -0.140 0.000 0.995 106 I CA -0.895 60.398 61.300 -0.010 0.000 1.148 106 I CB 1.532 39.571 38.000 0.065 0.000 1.323 106 I HN 0.373 nan 8.210 nan 0.000 0.461 107 I N 5.642 125.998 120.570 -0.356 0.000 2.418 107 I HA 0.518 4.691 4.170 0.004 0.000 0.287 107 I C -0.461 175.404 176.117 -0.419 0.000 1.008 107 I CA -0.778 60.351 61.300 -0.286 0.000 1.104 107 I CB 1.941 39.816 38.000 -0.208 0.000 1.264 107 I HN 0.574 nan 8.210 nan 0.000 0.438 108 V N 2.610 122.377 119.914 -0.244 0.000 2.914 108 V HA 0.947 5.070 4.120 0.004 0.000 0.314 108 V C -0.127 175.913 176.094 -0.089 0.000 1.084 108 V CA -0.872 61.309 62.300 -0.198 0.000 0.963 108 V CB 1.738 33.443 31.823 -0.197 0.000 1.025 108 V HN 0.725 nan 8.190 nan 0.000 0.432 109 A N 1.622 124.412 122.820 -0.050 0.000 2.290 109 A HA 0.749 5.072 4.320 0.004 0.000 0.310 109 A C -0.080 177.425 177.584 -0.132 0.000 1.202 109 A CA -0.316 51.717 52.037 -0.006 0.000 0.837 109 A CB 0.367 19.433 19.000 0.109 0.000 1.139 109 A HN 1.119 nan 8.150 nan 0.000 0.509 110 c N 1.406 119.897 118.600 -0.181 0.000 2.454 110 c HA 0.867 5.439 4.570 0.004 0.000 0.336 110 c C 0.358 174.105 174.090 -0.572 0.000 1.189 110 c CA -0.372 55.611 56.329 -0.578 0.000 1.877 110 c CB 0.938 42.801 42.510 -1.078 0.000 2.348 110 c HN 0.992 nan 8.230 nan 0.000 0.508 111 E N -0.355 119.517 120.200 -0.546 0.000 2.437 111 E HA 0.547 4.899 4.350 0.004 0.000 0.280 111 E C -0.096 176.483 176.600 -0.035 0.000 1.044 111 E CA 0.079 56.386 56.400 -0.154 0.000 0.826 111 E CB 2.179 31.831 29.700 -0.081 0.000 1.358 111 E HN 1.245 nan 8.360 nan 0.000 0.459 112 G N 1.504 110.373 108.800 0.114 0.000 2.698 112 G HA2 -0.245 3.718 3.960 0.004 0.000 0.233 112 G HA3 -0.245 3.718 3.960 0.004 0.000 0.233 112 G C -0.696 174.287 174.900 0.138 0.000 1.352 112 G CA 0.037 45.192 45.100 0.090 0.000 0.879 112 G HN 0.526 nan 8.290 nan 0.000 0.567 113 N N 1.000 119.741 118.700 0.068 0.000 2.519 113 N HA 0.629 5.371 4.740 0.004 0.000 0.286 113 N C -1.809 173.716 175.510 0.025 0.000 1.079 113 N CA -0.948 52.134 53.050 0.052 0.000 0.878 113 N CB 1.307 39.812 38.487 0.030 0.000 1.375 113 N HN 0.705 nan 8.380 nan 0.000 0.514 114 P HA 0.146 nan 4.420 nan 0.000 0.274 114 P C -0.907 176.437 177.300 0.073 0.000 1.237 114 P CA -0.189 62.934 63.100 0.037 0.000 0.793 114 P CB 0.399 32.106 31.700 0.013 0.000 0.977 115 Y N 2.149 122.399 120.300 -0.084 0.000 2.730 115 Y HA 0.268 4.820 4.550 0.005 0.000 0.354 115 Y C 0.310 176.120 175.900 -0.151 0.000 1.139 115 Y CA -0.233 57.799 58.100 -0.114 0.000 1.516 115 Y CB -0.585 37.796 38.460 -0.132 0.000 1.204 115 Y HN 0.183 nan 8.280 nan 0.000 0.520 116 V N 4.316 124.051 119.914 -0.297 0.000 3.074 116 V HA 0.735 4.857 4.120 0.004 0.000 0.314 116 V C -2.773 173.029 176.094 -0.487 0.000 1.117 116 V CA -3.151 58.948 62.300 -0.335 0.000 1.014 116 V CB 1.962 33.660 31.823 -0.208 0.000 1.057 116 V HN 0.465 nan 8.190 nan 0.000 0.438 117 P HA 0.187 nan 4.420 nan 0.000 0.267 117 P C 0.416 177.197 177.300 -0.865 0.000 1.205 117 P CA 0.407 63.005 63.100 -0.836 0.000 0.765 117 P CB 1.255 32.254 31.700 -1.168 0.000 0.828 118 V N -0.555 119.001 119.914 -0.595 0.000 3.485 118 V HA 0.371 4.493 4.120 0.004 0.000 0.280 118 V C 0.209 176.056 176.094 -0.412 0.000 1.495 118 V CA 0.454 62.497 62.300 -0.430 0.000 1.018 118 V CB -0.531 31.020 31.823 -0.452 0.000 0.818 118 V HN 0.490 nan 8.190 nan 0.000 0.436 119 H N -0.226 118.911 119.070 0.111 0.000 2.996 119 H HA 0.493 5.052 4.556 0.004 0.000 0.368 119 H C -1.909 173.581 175.328 0.269 0.000 1.185 119 H CA -0.903 55.299 56.048 0.256 0.000 1.160 119 H CB 2.384 32.206 29.762 0.101 0.000 1.820 119 H HN 0.242 nan 8.280 nan 0.000 0.547 120 F N 2.138 122.215 119.950 0.213 0.000 2.371 120 F HA 0.118 4.648 4.527 0.004 0.000 0.363 120 F C 0.985 176.785 175.800 -0.001 0.000 1.122 120 F CA -0.243 57.736 58.000 -0.035 0.000 1.129 120 F CB 0.565 39.192 39.000 -0.622 0.000 1.173 120 F HN 0.562 nan 8.300 nan 0.000 0.489 121 D N 3.610 123.845 120.400 -0.275 0.000 2.149 121 D HA 0.328 4.970 4.640 0.004 0.000 0.206 121 D C 0.119 176.359 176.300 -0.100 0.000 0.967 121 D CA 1.397 55.320 54.000 -0.130 0.000 0.848 121 D CB 0.397 41.107 40.800 -0.150 0.000 0.998 121 D HN 0.612 nan 8.370 nan 0.000 0.474 122 A N -1.359 121.283 122.820 -0.298 0.000 2.410 122 A HA 0.568 4.891 4.320 0.004 0.000 0.300 122 A C -1.421 176.108 177.584 -0.091 0.000 1.077 122 A CA -0.155 51.860 52.037 -0.037 0.000 0.610 122 A CB 0.553 19.543 19.000 -0.017 0.000 1.371 122 A HN 0.252 nan 8.150 nan 0.000 0.510 123 S N -0.953 114.815 115.700 0.113 0.000 2.569 123 S HA 0.858 5.330 4.470 0.004 0.000 0.280 123 S C -0.909 173.757 174.600 0.110 0.000 1.111 123 S CA -0.029 58.253 58.200 0.135 0.000 0.887 123 S CB 1.301 64.670 63.200 0.282 0.000 1.095 123 S HN 2.355 nan 8.310 nan 0.000 0.476 124 V N 0.000 119.995 119.914 0.134 0.000 2.409 124 V HA 0.000 4.123 4.120 0.004 0.000 0.244 124 V CA 0.000 62.382 62.300 0.137 0.000 1.235 124 V CB 0.000 31.866 31.823 0.071 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556