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 3oto_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.003 0.000 0.836 2 A CB 0.000 19.002 19.000 0.002 0.000 0.831 3 R N 1.153 121.654 120.500 0.003 0.000 2.891 3 R HA 0.550 4.890 4.340 0.000 0.000 0.248 3 R C 0.741 177.041 176.300 0.000 0.000 1.439 3 R CA 0.572 56.674 56.100 0.003 0.000 1.288 3 R CB -0.307 29.995 30.300 0.004 0.000 1.212 3 R HN 0.772 nan 8.270 nan 0.000 0.605 4 R N 1.099 121.599 120.500 -0.001 0.000 2.687 4 R HA -0.120 4.220 4.340 0.000 0.000 0.028 4 R C -0.644 175.653 176.300 -0.005 0.000 0.824 4 R CA 0.120 56.218 56.100 -0.003 0.000 3.308 4 R CB -0.165 30.134 30.300 -0.003 0.000 0.773 4 R HN 0.503 nan 8.270 nan 0.000 0.563 5 R N 1.217 121.714 120.500 -0.005 0.000 2.524 5 R HA 0.421 4.761 4.340 0.000 0.000 0.236 5 R C 0.810 177.106 176.300 -0.007 0.000 1.240 5 R CA -0.409 55.687 56.100 -0.006 0.000 1.111 5 R CB 0.166 30.463 30.300 -0.006 0.000 1.436 5 R HN 0.270 nan 8.270 nan 0.000 0.573 6 R N -0.713 119.782 120.500 -0.008 0.000 2.362 6 R HA 0.182 4.522 4.340 0.000 0.000 0.227 6 R C -0.606 175.690 176.300 -0.007 0.000 0.905 6 R CA 0.647 56.742 56.100 -0.009 0.000 1.067 6 R CB 0.264 30.557 30.300 -0.011 0.000 1.078 6 R HN 0.833 nan 8.270 nan 0.000 0.516 7 A N 2.445 125.261 122.820 -0.007 0.000 2.026 7 A HA -0.172 4.148 4.320 0.000 0.000 0.259 7 A C -0.294 177.285 177.584 -0.007 0.000 1.374 7 A CA 0.749 52.782 52.037 -0.006 0.000 0.717 7 A CB -1.568 17.428 19.000 -0.005 0.000 1.187 7 A HN 0.611 nan 8.150 nan 0.000 0.296 8 E N 0.289 120.485 120.200 -0.007 0.000 2.467 8 E HA 0.339 4.689 4.350 0.000 0.000 0.264 8 E C 0.227 176.822 176.600 -0.008 0.000 1.020 8 E CA -0.082 56.313 56.400 -0.008 0.000 0.945 8 E CB 0.213 29.909 29.700 -0.007 0.000 0.942 8 E HN 0.982 nan 8.360 nan 0.000 0.449 9 V N 2.911 122.820 119.914 -0.009 0.000 2.485 9 V HA -0.012 4.108 4.120 0.000 0.000 0.287 9 V C 1.055 177.143 176.094 -0.009 0.000 1.022 9 V CA -0.093 62.202 62.300 -0.009 0.000 1.067 9 V CB 0.098 31.915 31.823 -0.010 0.000 0.967 9 V HN 0.636 nan 8.190 nan 0.000 0.479 10 R N 4.591 125.085 120.500 -0.009 0.000 2.458 10 R HA 0.055 4.395 4.340 0.000 0.000 0.303 10 R C -0.295 176.000 176.300 -0.008 0.000 1.013 10 R CA -0.157 55.938 56.100 -0.009 0.000 1.026 10 R CB 0.280 30.573 30.300 -0.011 0.000 0.948 10 R HN 0.648 nan 8.270 nan 0.000 0.417 11 Q N 5.109 124.905 119.800 -0.006 0.000 2.340 11 Q HA 0.208 4.548 4.340 0.000 0.000 0.259 11 Q C -0.626 175.372 176.000 -0.003 0.000 0.964 11 Q CA -0.753 55.047 55.803 -0.005 0.000 0.900 11 Q CB 1.383 30.118 28.738 -0.004 0.000 1.228 11 Q HN 0.428 nan 8.270 nan 0.000 0.449 12 L N -0.109 121.112 121.223 -0.003 0.000 2.431 12 L HA 0.475 4.815 4.340 0.000 0.000 0.260 12 L C 0.463 177.335 176.870 0.004 0.000 1.098 12 L CA -0.699 54.140 54.840 -0.001 0.000 0.800 12 L CB 0.066 42.123 42.059 -0.003 0.000 1.210 12 L HN 0.334 nan 8.230 nan 0.000 0.465 13 Q N 0.331 120.135 119.800 0.007 0.000 2.306 13 Q HA 0.419 4.759 4.340 0.000 0.000 0.241 13 Q C -2.088 173.923 176.000 0.019 0.000 0.948 13 Q CA -1.643 54.167 55.803 0.013 0.000 0.886 13 Q CB 0.513 29.259 28.738 0.014 0.000 1.227 13 Q HN 0.497 nan 8.270 nan 0.000 0.457 14 P HA -0.041 nan 4.420 nan 0.000 0.280 14 P C -1.005 176.326 177.300 0.050 0.000 1.278 14 P CA -0.112 63.010 63.100 0.036 0.000 0.787 14 P CB 0.441 32.163 31.700 0.036 0.000 1.163 15 D N -1.184 119.260 120.400 0.072 0.000 2.269 15 D HA 0.168 4.808 4.640 0.000 0.000 0.244 15 D C 0.886 177.252 176.300 0.110 0.000 0.992 15 D CA -0.491 53.569 54.000 0.100 0.000 0.894 15 D CB 0.635 41.507 40.800 0.120 0.000 1.248 15 D HN -0.078 nan 8.370 nan 0.000 0.468 16 L N 2.650 123.941 121.223 0.113 0.000 2.044 16 L HA -0.020 4.320 4.340 0.000 0.000 0.205 16 L C 2.199 179.110 176.870 0.068 0.000 1.075 16 L CA 0.727 55.615 54.840 0.079 0.000 0.747 16 L CB -1.656 40.444 42.059 0.069 0.000 0.903 16 L HN 0.399 nan 8.230 nan 0.000 0.435 17 V N -0.376 119.571 119.914 0.056 0.000 2.231 17 V HA -0.336 3.784 4.120 0.000 0.000 0.239 17 V C 2.398 178.648 176.094 0.259 0.000 1.035 17 V CA 1.855 64.188 62.300 0.054 0.000 0.989 17 V CB -0.815 30.962 31.823 -0.076 0.000 0.636 17 V HN 0.260 nan 8.190 nan 0.000 0.457 18 Y N 0.257 120.610 120.300 0.089 0.000 2.293 18 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 18 Y C 2.120 178.048 175.900 0.046 0.000 1.137 18 Y CA 0.386 58.534 58.100 0.080 0.000 1.202 18 Y CB -0.093 38.443 38.460 0.126 0.000 0.990 18 Y HN 0.604 nan 8.280 nan 0.000 0.537 19 G N 0.368 109.296 108.800 0.213 0.000 2.176 19 G HA2 -0.310 3.650 3.960 0.000 0.000 0.253 19 G HA3 -0.310 3.650 3.960 0.000 0.000 0.253 19 G C -0.231 174.736 174.900 0.113 0.000 0.979 19 G CA 0.341 45.513 45.100 0.120 0.000 0.641 19 G HN 0.396 nan 8.290 nan 0.000 0.530 20 D N -0.113 120.389 120.400 0.170 0.000 2.225 20 D HA 0.536 5.176 4.640 0.000 0.000 0.249 20 D C 1.799 178.141 176.300 0.070 0.000 1.052 20 D CA 0.199 54.269 54.000 0.116 0.000 0.909 20 D CB 1.663 42.565 40.800 0.169 0.000 1.186 20 D HN 0.546 nan 8.370 nan 0.000 0.431 21 V N 1.840 121.771 119.914 0.028 0.000 2.725 21 V HA 0.057 4.177 4.120 0.000 0.000 0.247 21 V C 2.206 178.299 176.094 -0.002 0.000 1.058 21 V CA 0.339 62.647 62.300 0.014 0.000 1.080 21 V CB -0.861 30.965 31.823 0.006 0.000 0.713 21 V HN 0.500 nan 8.190 nan 0.000 0.465 22 L N 0.157 121.357 121.223 -0.038 0.000 2.651 22 L HA -0.010 4.330 4.340 0.000 0.000 0.236 22 L C 2.028 178.901 176.870 0.006 0.000 1.173 22 L CA 1.207 56.005 54.840 -0.071 0.000 0.843 22 L CB -0.200 41.726 42.059 -0.222 0.000 0.964 22 L HN 0.204 nan 8.230 nan 0.000 0.454 23 V N -1.694 118.233 119.914 0.023 0.000 2.436 23 V HA -0.157 3.963 4.120 0.000 0.000 0.240 23 V C 2.251 178.306 176.094 -0.065 0.000 1.040 23 V CA 1.833 64.150 62.300 0.028 0.000 1.052 23 V CB -0.256 31.517 31.823 -0.084 0.000 0.707 23 V HN 0.512 nan 8.190 nan 0.000 0.469 24 T N 0.583 115.115 114.554 -0.036 0.000 2.929 24 T HA -0.086 4.264 4.350 0.000 0.000 0.271 24 T C 1.930 176.611 174.700 -0.033 0.000 1.085 24 T CA 1.175 63.247 62.100 -0.046 0.000 1.125 24 T CB -0.383 68.478 68.868 -0.013 0.000 0.874 24 T HN 0.489 nan 8.240 nan 0.000 0.494 25 A N 2.093 124.922 122.820 0.014 0.000 1.837 25 A HA -0.077 4.243 4.320 0.000 0.000 0.216 25 A C 1.937 179.549 177.584 0.047 0.000 1.210 25 A CA 1.582 53.643 52.037 0.040 0.000 0.632 25 A CB -1.334 17.717 19.000 0.084 0.000 0.843 25 A HN 0.432 nan 8.150 nan 0.000 0.448 26 F N 0.320 120.249 119.950 -0.035 0.000 2.250 26 F HA -0.180 4.347 4.527 0.000 0.000 0.301 26 F C 1.967 177.634 175.800 -0.220 0.000 1.077 26 F CA 1.157 59.092 58.000 -0.108 0.000 1.348 26 F CB -0.012 38.899 39.000 -0.147 0.000 1.040 26 F HN 0.163 nan 8.300 nan 0.000 0.509 27 I N 0.328 120.752 120.570 -0.243 0.000 2.163 27 I HA -0.301 3.869 4.170 0.000 0.000 0.240 27 I C 1.844 177.811 176.117 -0.251 0.000 1.081 27 I CA 1.368 62.485 61.300 -0.305 0.000 1.353 27 I CB -1.261 36.594 38.000 -0.242 0.000 1.054 27 I HN 0.146 nan 8.210 nan 0.000 0.407 28 N N 1.032 119.630 118.700 -0.171 0.000 2.223 28 N HA -0.150 4.590 4.740 0.000 0.000 0.185 28 N C 1.623 177.036 175.510 -0.163 0.000 1.016 28 N CA 0.788 53.758 53.050 -0.135 0.000 0.863 28 N CB -0.250 38.186 38.487 -0.085 0.000 0.983 28 N HN 0.155 nan 8.380 nan 0.000 0.429 29 K N 0.516 120.788 120.400 -0.215 0.000 2.442 29 K HA 0.051 4.371 4.320 0.000 0.000 0.198 29 K C 1.434 177.860 176.600 -0.291 0.000 1.044 29 K CA 0.536 56.680 56.287 -0.238 0.000 0.948 29 K CB -0.007 32.333 32.500 -0.266 0.000 0.762 29 K HN 0.375 nan 8.250 nan 0.000 0.472 30 I N -0.598 119.771 120.570 -0.335 0.000 3.708 30 I HA 0.037 4.207 4.170 0.000 0.000 0.302 30 I C 1.278 177.291 176.117 -0.172 0.000 1.255 30 I CA -0.242 60.889 61.300 -0.282 0.000 1.362 30 I CB 0.101 37.899 38.000 -0.338 0.000 1.100 30 I HN 0.064 nan 8.210 nan 0.000 0.434 31 M N 1.967 121.475 119.600 -0.153 0.000 2.245 31 M HA 0.088 4.568 4.480 0.000 0.000 0.312 31 M C -0.372 175.879 176.300 -0.082 0.000 1.070 31 M CA 1.276 56.513 55.300 -0.104 0.000 1.162 31 M CB 0.426 32.972 32.600 -0.091 0.000 1.448 31 M HN 0.092 nan 8.290 nan 0.000 0.446 32 R N 1.900 122.363 120.500 -0.062 0.000 2.561 32 R HA 0.186 4.526 4.340 0.000 0.000 0.266 32 R C -1.163 175.115 176.300 -0.037 0.000 1.091 32 R CA -0.850 55.221 56.100 -0.048 0.000 0.927 32 R CB 1.255 31.528 30.300 -0.045 0.000 1.240 32 R HN 0.842 nan 8.270 nan 0.000 0.449 33 D N 1.208 121.590 120.400 -0.031 0.000 2.882 33 D HA -0.189 4.451 4.640 0.000 0.000 0.229 33 D C 0.875 177.161 176.300 -0.024 0.000 1.167 33 D CA 2.164 56.150 54.000 -0.024 0.000 0.759 33 D CB -0.978 39.809 40.800 -0.020 0.000 1.088 33 D HN 1.087 nan 8.370 nan 0.000 0.425 34 G N -0.274 108.508 108.800 -0.030 0.000 2.166 34 G HA2 -0.414 3.546 3.960 0.000 0.000 0.260 34 G HA3 -0.414 3.546 3.960 0.000 0.000 0.260 34 G C 0.336 175.220 174.900 -0.027 0.000 0.986 34 G CA 0.573 45.656 45.100 -0.028 0.000 0.683 34 G HN 0.482 nan 8.290 nan 0.000 0.527 35 K N 0.348 120.730 120.400 -0.031 0.000 2.121 35 K HA 0.210 4.530 4.320 0.000 0.000 0.235 35 K C 1.504 178.081 176.600 -0.038 0.000 1.200 35 K CA 0.110 56.379 56.287 -0.029 0.000 1.115 35 K CB 0.359 32.843 32.500 -0.028 0.000 1.474 35 K HN 0.366 nan 8.250 nan 0.000 0.295 36 K N 1.593 121.972 120.400 -0.034 0.000 2.296 36 K HA -0.119 4.201 4.320 0.000 0.000 0.200 36 K C 1.452 178.031 176.600 -0.034 0.000 1.048 36 K CA 0.926 57.187 56.287 -0.042 0.000 0.966 36 K CB 0.146 32.626 32.500 -0.033 0.000 0.754 36 K HN 0.403 nan 8.250 nan 0.000 0.466 37 N N 0.155 118.845 118.700 -0.017 0.000 2.022 37 N HA -0.208 4.532 4.740 0.000 0.000 0.195 37 N C 1.788 177.290 175.510 -0.014 0.000 1.063 37 N CA 1.267 54.315 53.050 -0.003 0.000 0.851 37 N CB -0.131 38.359 38.487 0.005 0.000 1.050 37 N HN 0.093 nan 8.380 nan 0.000 0.425 38 L N 1.252 122.465 121.223 -0.017 0.000 2.051 38 L HA -0.184 4.156 4.340 0.000 0.000 0.214 38 L C 2.119 178.962 176.870 -0.044 0.000 1.076 38 L CA 2.140 56.967 54.840 -0.023 0.000 0.758 38 L CB -1.152 40.894 42.059 -0.022 0.000 0.890 38 L HN 0.317 nan 8.230 nan 0.000 0.433 39 A N -0.400 122.383 122.820 -0.062 0.000 1.877 39 A HA -0.066 4.254 4.320 0.000 0.000 0.216 39 A C 2.479 179.984 177.584 -0.132 0.000 1.186 39 A CA 2.289 54.268 52.037 -0.097 0.000 0.620 39 A CB -1.340 17.595 19.000 -0.109 0.000 0.822 39 A HN 0.681 nan 8.150 nan 0.000 0.443 40 A N 0.119 122.856 122.820 -0.137 0.000 1.848 40 A HA -0.284 4.036 4.320 0.000 0.000 0.217 40 A C 2.133 179.517 177.584 -0.333 0.000 1.220 40 A CA 2.202 54.086 52.037 -0.255 0.000 0.645 40 A CB -0.847 18.097 19.000 -0.092 0.000 0.842 40 A HN 0.552 nan 8.150 nan 0.000 0.451 41 R N -0.480 119.952 120.500 -0.112 0.000 2.159 41 R HA -0.229 4.111 4.340 0.000 0.000 0.252 41 R C 1.995 178.270 176.300 -0.041 0.000 1.144 41 R CA 2.053 58.147 56.100 -0.010 0.000 0.961 41 R CB -0.833 29.487 30.300 0.032 0.000 0.877 41 R HN 0.679 nan 8.270 nan 0.000 0.444 42 I N -0.438 120.098 120.570 -0.056 0.000 2.264 42 I HA -0.286 3.884 4.170 0.000 0.000 0.248 42 I C 2.152 178.264 176.117 -0.008 0.000 1.111 42 I CA 1.312 62.596 61.300 -0.026 0.000 1.382 42 I CB -0.264 37.718 38.000 -0.030 0.000 1.060 42 I HN 0.148 nan 8.210 nan 0.000 0.418 43 F N 0.239 120.055 119.950 -0.224 0.000 2.615 43 F HA -0.084 4.443 4.527 0.000 0.000 0.297 43 F C 1.893 177.667 175.800 -0.044 0.000 1.124 43 F CA 0.974 58.869 58.000 -0.174 0.000 1.451 43 F CB -0.138 38.711 39.000 -0.251 0.000 1.103 43 F HN 0.005 nan 8.300 nan 0.000 0.569 44 Y N -1.005 119.257 120.300 -0.062 0.000 2.503 44 Y HA 0.018 4.568 4.550 0.000 0.000 0.277 44 Y C 1.557 177.390 175.900 -0.112 0.000 1.102 44 Y CA -0.199 57.826 58.100 -0.124 0.000 1.261 44 Y CB 0.058 38.534 38.460 0.026 0.000 1.096 44 Y HN -0.057 nan 8.280 nan 0.000 0.546 45 D N 0.242 120.681 120.400 0.066 0.000 2.305 45 D HA 0.013 4.653 4.640 0.000 0.000 0.206 45 D C 1.871 178.159 176.300 -0.020 0.000 0.974 45 D CA 0.680 54.696 54.000 0.027 0.000 0.871 45 D CB 0.126 40.945 40.800 0.032 0.000 0.947 45 D HN 0.290 nan 8.370 nan 0.000 0.516 46 A N -0.317 122.462 122.820 -0.067 0.000 2.147 46 A HA 0.007 4.327 4.320 0.000 0.000 0.211 46 A C 2.126 179.599 177.584 -0.184 0.000 1.160 46 A CA 0.196 52.179 52.037 -0.091 0.000 0.781 46 A CB -0.388 18.576 19.000 -0.059 0.000 0.842 46 A HN 0.344 nan 8.150 nan 0.000 0.475 47 C N -0.419 118.717 119.300 -0.273 0.000 2.590 47 C HA 0.151 4.611 4.460 0.000 0.000 0.272 47 C C 2.604 177.529 174.990 -0.107 0.000 1.338 47 C CA 1.173 60.016 59.018 -0.292 0.000 1.746 47 C CB -0.639 26.797 27.740 -0.507 0.000 2.020 47 C HN 0.671 nan 8.230 nan 0.000 0.531 48 K N 1.631 121.995 120.400 -0.059 0.000 2.025 48 K HA 0.032 4.352 4.320 0.000 0.000 0.207 48 K C 1.321 177.907 176.600 -0.024 0.000 1.049 48 K CA 2.154 58.430 56.287 -0.020 0.000 0.933 48 K CB -0.770 31.732 32.500 0.003 0.000 0.714 48 K HN 0.524 nan 8.250 nan 0.000 0.438 49 I N 1.226 121.777 120.570 -0.031 0.000 3.550 49 I HA -0.068 4.102 4.170 0.000 0.000 0.295 49 I C 1.119 177.203 176.117 -0.055 0.000 1.291 49 I CA -0.133 61.150 61.300 -0.027 0.000 1.298 49 I CB -0.213 37.783 38.000 -0.006 0.000 1.026 49 I HN 0.147 nan 8.210 nan 0.000 0.491 50 I N 0.849 121.381 120.570 -0.062 0.000 2.252 50 I HA -0.200 3.970 4.170 0.000 0.000 0.245 50 I C 1.857 177.944 176.117 -0.051 0.000 1.102 50 I CA 1.387 62.647 61.300 -0.067 0.000 1.385 50 I CB -0.825 37.143 38.000 -0.052 0.000 1.064 50 I HN 0.317 nan 8.210 nan 0.000 0.414 51 Q N 0.256 120.037 119.800 -0.032 0.000 2.422 51 Q HA 0.049 4.389 4.340 0.000 0.000 0.179 51 Q C 1.172 177.155 176.000 -0.029 0.000 1.119 51 Q CA -0.060 55.727 55.803 -0.025 0.000 1.063 51 Q CB 0.114 28.845 28.738 -0.013 0.000 2.493 51 Q HN 0.119 nan 8.270 nan 0.000 0.545 52 E N -1.235 118.955 120.200 -0.017 0.000 5.006 52 E HA -0.299 4.051 4.350 0.000 0.000 0.214 52 E C 0.921 177.515 176.600 -0.010 0.000 0.970 52 E CA 1.983 58.377 56.400 -0.010 0.000 1.705 52 E CB -1.042 28.656 29.700 -0.005 0.000 1.789 52 E HN 0.415 nan 8.360 nan 0.000 0.384 53 K N 0.018 120.399 120.400 -0.031 0.000 2.373 53 K HA 0.236 4.556 4.320 0.000 0.000 0.200 53 K C -0.047 176.522 176.600 -0.052 0.000 1.054 53 K CA 0.505 56.768 56.287 -0.040 0.000 1.065 53 K CB 1.331 33.775 32.500 -0.094 0.000 0.886 53 K HN 0.166 nan 8.250 nan 0.000 0.546 54 T N -0.541 113.984 114.554 -0.048 0.000 4.209 54 T HA 0.101 4.451 4.350 0.000 0.000 0.319 54 T C 0.631 175.315 174.700 -0.027 0.000 0.730 54 T CA -0.297 61.781 62.100 -0.036 0.000 0.949 54 T CB 1.200 70.040 68.868 -0.047 0.000 1.110 54 T HN 0.161 nan 8.240 nan 0.000 0.470 55 G N 2.061 110.850 108.800 -0.017 0.000 2.568 55 G HA2 -0.172 3.788 3.960 0.000 0.000 0.220 55 G HA3 -0.172 3.788 3.960 0.000 0.000 0.220 55 G C 0.771 175.665 174.900 -0.010 0.000 1.104 55 G CA 0.635 45.728 45.100 -0.012 0.000 0.738 55 G HN 0.610 nan 8.290 nan 0.000 0.574 56 Q N 1.152 120.946 119.800 -0.011 0.000 2.354 56 Q HA 0.026 4.366 4.340 0.000 0.000 0.310 56 Q C 0.962 176.961 176.000 -0.001 0.000 1.104 56 Q CA 0.323 56.123 55.803 -0.006 0.000 0.968 56 Q CB 0.304 29.039 28.738 -0.004 0.000 1.251 56 Q HN 0.835 nan 8.270 nan 0.000 0.411 57 E N 3.279 123.479 120.200 -0.000 0.000 2.504 57 E HA -0.081 4.269 4.350 0.000 0.000 0.266 57 E C -1.722 174.897 176.600 0.030 0.000 1.239 57 E CA -0.834 55.568 56.400 0.002 0.000 1.064 57 E CB 0.188 29.879 29.700 -0.015 0.000 0.996 57 E HN 0.298 nan 8.360 nan 0.000 0.479 58 P HA -0.021 nan 4.420 nan 0.000 0.232 58 P C 1.540 179.006 177.300 0.276 0.000 1.170 58 P CA 0.156 63.353 63.100 0.162 0.000 0.824 58 P CB 0.068 31.911 31.700 0.239 0.000 0.896 59 L N 1.975 123.259 121.223 0.102 0.000 1.915 59 L HA -0.162 4.178 4.340 0.000 0.000 0.225 59 L C 2.552 179.529 176.870 0.178 0.000 1.084 59 L CA 2.446 57.318 54.840 0.054 0.000 0.788 59 L CB -1.545 40.411 42.059 -0.172 0.000 0.892 59 L HN -0.177 nan 8.230 nan 0.000 0.434 60 K N -0.738 119.707 120.400 0.074 0.000 2.127 60 K HA -0.193 4.127 4.320 0.000 0.000 0.208 60 K C 1.750 178.418 176.600 0.115 0.000 1.047 60 K CA 2.218 58.547 56.287 0.070 0.000 0.927 60 K CB -0.363 32.156 32.500 0.032 0.000 0.716 60 K HN 0.390 nan 8.250 nan 0.000 0.450 61 V N 1.676 121.666 119.914 0.126 0.000 2.223 61 V HA -0.350 3.770 4.120 0.000 0.000 0.253 61 V C 2.165 178.376 176.094 0.195 0.000 1.061 61 V CA 2.582 64.956 62.300 0.123 0.000 1.035 61 V CB -1.009 30.876 31.823 0.103 0.000 0.653 61 V HN 0.432 nan 8.190 nan 0.000 0.454 62 F N 0.556 120.539 119.950 0.055 0.000 1.997 62 F HA -0.236 4.291 4.527 0.000 0.000 0.296 62 F C 2.839 178.647 175.800 0.014 0.000 1.160 62 F CA 1.997 60.005 58.000 0.013 0.000 1.176 62 F CB -0.204 38.851 39.000 0.092 0.000 0.964 62 F HN 0.001 nan 8.300 nan 0.000 0.484 63 K N 0.520 120.985 120.400 0.108 0.000 2.052 63 K HA -0.313 4.007 4.320 0.000 0.000 0.215 63 K C 1.955 178.561 176.600 0.011 0.000 1.053 63 K CA 1.990 58.215 56.287 -0.104 0.000 0.934 63 K CB -1.001 31.450 32.500 -0.082 0.000 0.717 63 K HN 0.487 nan 8.250 nan 0.000 0.450 64 Q N -0.493 119.341 119.800 0.056 0.000 2.245 64 Q HA -0.023 4.317 4.340 0.000 0.000 0.201 64 Q C 1.830 177.876 176.000 0.076 0.000 0.955 64 Q CA 1.060 56.894 55.803 0.051 0.000 0.870 64 Q CB 0.127 28.890 28.738 0.041 0.000 0.945 64 Q HN 0.285 nan 8.270 nan 0.000 0.461 65 A N 0.373 123.259 122.820 0.110 0.000 1.845 65 A HA -0.144 4.176 4.320 0.000 0.000 0.215 65 A C 2.190 179.852 177.584 0.131 0.000 1.195 65 A CA 1.528 53.631 52.037 0.110 0.000 0.616 65 A CB -1.147 17.917 19.000 0.106 0.000 0.832 65 A HN 0.275 nan 8.150 nan 0.000 0.443 66 V N 0.389 120.418 119.914 0.191 0.000 2.380 66 V HA -0.294 3.826 4.120 0.000 0.000 0.251 66 V C 2.611 178.779 176.094 0.123 0.000 1.063 66 V CA 3.031 65.447 62.300 0.192 0.000 1.055 66 V CB -0.513 31.470 31.823 0.266 0.000 0.657 66 V HN 0.812 nan 8.190 nan 0.000 0.455 67 E N 0.832 121.082 120.200 0.083 0.000 2.058 67 E HA -0.237 4.113 4.350 0.000 0.000 0.194 67 E C 1.811 178.455 176.600 0.073 0.000 0.997 67 E CA 2.181 58.616 56.400 0.059 0.000 0.801 67 E CB -0.452 29.269 29.700 0.036 0.000 0.746 67 E HN 0.691 nan 8.360 nan 0.000 0.450 68 N N -0.344 118.402 118.700 0.078 0.000 2.396 68 N HA -0.074 4.666 4.740 0.000 0.000 0.180 68 N C 1.643 177.212 175.510 0.099 0.000 1.028 68 N CA 1.092 54.188 53.050 0.076 0.000 0.893 68 N CB -0.014 38.511 38.487 0.063 0.000 0.967 68 N HN 0.124 nan 8.380 nan 0.000 0.440 69 V N 1.561 121.554 119.914 0.131 0.000 2.488 69 V HA -0.117 4.003 4.120 0.000 0.000 0.246 69 V C 0.996 177.241 176.094 0.251 0.000 1.046 69 V CA 0.874 63.286 62.300 0.186 0.000 1.053 69 V CB -0.449 31.509 31.823 0.225 0.000 0.679 69 V HN 0.405 nan 8.190 nan 0.000 0.458 70 K N 2.251 122.773 120.400 0.203 0.000 2.326 70 K HA 0.302 4.622 4.320 0.000 0.000 0.275 70 K C -2.768 173.947 176.600 0.192 0.000 1.018 70 K CA -1.439 54.971 56.287 0.205 0.000 0.962 70 K CB 0.157 32.725 32.500 0.113 0.000 0.953 70 K HN 0.145 nan 8.250 nan 0.000 0.475 71 P HA 0.303 nan 4.420 nan 0.000 0.287 71 P C -0.625 176.750 177.300 0.124 0.000 1.270 71 P CA -0.902 62.310 63.100 0.188 0.000 0.844 71 P CB 1.334 33.195 31.700 0.269 0.000 1.068 72 R N 0.507 121.065 120.500 0.096 0.000 2.254 72 R HA 0.341 4.681 4.340 0.000 0.000 0.195 72 R C 0.546 176.891 176.300 0.075 0.000 0.957 72 R CA 0.701 56.844 56.100 0.073 0.000 1.024 72 R CB 0.028 30.363 30.300 0.057 0.000 0.952 72 R HN 0.473 nan 8.270 nan 0.000 0.484 73 M N -0.038 119.615 119.600 0.088 0.000 2.433 73 M HA 0.232 4.712 4.480 0.000 0.000 0.290 73 M C -0.728 175.638 176.300 0.109 0.000 1.173 73 M CA -0.619 54.734 55.300 0.088 0.000 0.905 73 M CB 2.904 35.548 32.600 0.073 0.000 1.692 73 M HN -0.010 nan 8.290 nan 0.000 0.462 74 E N 1.067 121.334 120.200 0.113 0.000 2.892 74 E HA 0.843 5.193 4.350 0.000 0.000 0.160 74 E C -1.280 175.385 176.600 0.108 0.000 0.783 74 E CA -0.864 55.612 56.400 0.126 0.000 0.983 74 E CB 1.992 31.783 29.700 0.152 0.000 1.958 74 E HN 0.393 nan 8.360 nan 0.000 0.371 75 V N -0.479 119.501 119.914 0.109 0.000 3.167 75 V HA 0.515 4.635 4.120 0.000 0.000 0.293 75 V C -1.454 174.692 176.094 0.086 0.000 1.379 75 V CA -0.550 61.807 62.300 0.096 0.000 1.019 75 V CB 2.101 33.975 31.823 0.085 0.000 1.115 75 V HN 0.782 nan 8.190 nan 0.000 0.442 76 R N 2.269 122.810 120.500 0.069 0.000 2.792 76 R HA 0.826 5.166 4.340 0.000 0.000 0.100 76 R C -0.803 175.497 176.300 -0.001 0.000 0.904 76 R CA -0.368 55.753 56.100 0.035 0.000 0.707 76 R CB 0.999 31.315 30.300 0.028 0.000 0.663 76 R HN 0.708 nan 8.270 nan 0.000 0.354 77 S N -0.461 115.197 115.700 -0.070 0.000 2.615 77 S HA 0.625 5.095 4.470 0.000 0.000 0.269 77 S C -1.792 172.675 174.600 -0.221 0.000 1.161 77 S CA -0.773 57.368 58.200 -0.098 0.000 0.817 77 S CB 2.625 65.778 63.200 -0.080 0.000 1.131 77 S HN 0.462 nan 8.310 nan 0.000 0.467 78 R N 1.539 121.901 120.500 -0.229 0.000 4.887 78 R HA 0.195 4.535 4.340 0.000 0.000 0.269 78 R C -1.980 174.087 176.300 -0.389 0.000 0.993 78 R CA -0.227 55.670 56.100 -0.339 0.000 1.421 78 R CB 0.488 30.534 30.300 -0.424 0.000 1.236 78 R HN 0.705 nan 8.270 nan 0.000 0.603 79 R N 3.721 123.997 120.500 -0.374 0.000 2.229 79 R HA 0.599 4.939 4.340 0.000 0.000 0.328 79 R C -1.087 174.980 176.300 -0.388 0.000 1.009 79 R CA -0.469 55.371 56.100 -0.433 0.000 0.864 79 R CB 1.268 31.396 30.300 -0.287 0.000 1.085 79 R HN 0.356 nan 8.270 nan 0.000 0.453 80 V N 4.923 124.561 119.914 -0.459 0.000 2.320 80 V HA 0.309 4.429 4.120 0.000 0.000 0.257 80 V C 0.942 176.931 176.094 -0.175 0.000 0.996 80 V CA 0.121 62.241 62.300 -0.300 0.000 0.928 80 V CB 0.844 32.448 31.823 -0.365 0.000 1.169 80 V HN 1.158 nan 8.190 nan 0.000 0.475 81 G N 1.950 110.665 108.800 -0.142 0.000 2.205 81 G HA2 -0.181 3.779 3.960 0.000 0.000 0.261 81 G HA3 -0.181 3.779 3.960 0.000 0.000 0.261 81 G C 0.532 175.404 174.900 -0.047 0.000 0.980 81 G CA 0.424 45.483 45.100 -0.068 0.000 0.632 81 G HN 1.184 nan 8.290 nan 0.000 0.533 82 G N -0.655 108.084 108.800 -0.102 0.000 3.257 82 G HA2 0.885 4.845 3.960 0.000 0.000 0.205 82 G HA3 0.885 4.845 3.960 0.000 0.000 0.205 82 G C 0.554 175.375 174.900 -0.131 0.000 1.234 82 G CA 0.749 45.828 45.100 -0.036 0.000 0.918 82 G HN 1.389 nan 8.290 nan 0.000 0.602 83 A N -0.556 122.247 122.820 -0.028 0.000 2.267 83 A HA 0.517 4.837 4.320 0.000 0.000 0.276 83 A C 0.045 177.488 177.584 -0.235 0.000 1.336 83 A CA -0.237 51.770 52.037 -0.049 0.000 0.815 83 A CB -0.231 18.817 19.000 0.080 0.000 1.256 83 A HN 0.463 nan 8.150 nan 0.000 0.512 84 N N 0.143 118.779 118.700 -0.108 0.000 2.420 84 N HA 0.351 5.091 4.740 0.000 0.000 0.249 84 N C -1.376 174.166 175.510 0.055 0.000 1.033 84 N CA 0.377 53.348 53.050 -0.132 0.000 0.944 84 N CB 0.219 38.658 38.487 -0.080 0.000 1.113 84 N HN 0.499 nan 8.380 nan 0.000 0.502 85 Y N 0.701 120.948 120.300 -0.088 0.000 2.336 85 Y HA 0.114 4.664 4.550 0.000 0.000 0.335 85 Y C 0.921 176.798 175.900 -0.039 0.000 1.046 85 Y CA -1.107 56.939 58.100 -0.090 0.000 1.198 85 Y CB 0.945 39.343 38.460 -0.103 0.000 1.182 85 Y HN 0.189 nan 8.280 nan 0.000 0.502 86 Q N 3.525 123.415 119.800 0.150 0.000 2.903 86 Q HA 0.064 4.404 4.340 0.000 0.000 0.243 86 Q C -0.436 175.635 176.000 0.120 0.000 1.366 86 Q CA -0.064 55.801 55.803 0.102 0.000 0.898 86 Q CB -0.475 28.312 28.738 0.083 0.000 1.718 86 Q HN 0.430 nan 8.270 nan 0.000 0.557 87 V N 3.611 123.599 119.914 0.124 0.000 2.521 87 V HA 0.088 4.208 4.120 0.000 0.000 0.286 87 V C -1.812 174.355 176.094 0.121 0.000 1.034 87 V CA -1.229 61.156 62.300 0.142 0.000 1.045 87 V CB 0.278 32.186 31.823 0.141 0.000 0.974 87 V HN 0.386 nan 8.190 nan 0.000 0.480 88 P HA 0.304 nan 4.420 nan 0.000 0.271 88 P C -0.210 177.171 177.300 0.134 0.000 1.244 88 P CA -0.034 63.133 63.100 0.112 0.000 0.793 88 P CB 0.527 32.285 31.700 0.097 0.000 0.984 89 M N -0.567 119.106 119.600 0.122 0.000 3.012 89 M HA 0.196 4.676 4.480 0.000 0.000 0.272 89 M C -0.563 175.799 176.300 0.104 0.000 1.187 89 M CA -0.766 54.614 55.300 0.133 0.000 0.813 89 M CB 1.914 34.613 32.600 0.166 0.000 1.626 89 M HN 0.240 nan 8.290 nan 0.000 0.507 90 E N 0.560 120.815 120.200 0.093 0.000 3.099 90 E HA 0.714 5.064 4.350 0.000 0.000 0.259 90 E C -1.237 175.407 176.600 0.073 0.000 1.274 90 E CA -0.428 56.015 56.400 0.073 0.000 1.111 90 E CB 1.401 31.134 29.700 0.055 0.000 1.327 90 E HN 0.398 nan 8.360 nan 0.000 0.652 91 V N 0.869 120.818 119.914 0.058 0.000 2.733 91 V HA 0.152 4.272 4.120 0.000 0.000 0.306 91 V C 0.075 176.189 176.094 0.032 0.000 1.084 91 V CA -0.910 61.420 62.300 0.050 0.000 0.905 91 V CB 1.767 33.625 31.823 0.058 0.000 1.010 91 V HN 0.777 nan 8.190 nan 0.000 0.424 92 S N 5.629 121.342 115.700 0.022 0.000 2.587 92 S HA 0.229 4.699 4.470 0.000 0.000 0.260 92 S C -1.231 173.373 174.600 0.008 0.000 1.353 92 S CA -0.313 57.893 58.200 0.010 0.000 0.995 92 S CB 0.570 63.772 63.200 0.003 0.000 0.912 92 S HN 0.648 nan 8.310 nan 0.000 0.568 93 P HA -0.093 nan 4.420 nan 0.000 0.218 93 P C 1.450 178.747 177.300 -0.005 0.000 1.149 93 P CA 0.994 64.095 63.100 0.001 0.000 0.817 93 P CB 0.024 31.724 31.700 -0.001 0.000 0.785 94 R N 0.781 121.276 120.500 -0.009 0.000 2.073 94 R HA -0.039 4.301 4.340 0.000 0.000 0.229 94 R C 2.582 178.866 176.300 -0.025 0.000 1.120 94 R CA 1.523 57.614 56.100 -0.015 0.000 0.967 94 R CB -1.133 29.159 30.300 -0.014 0.000 0.862 94 R HN -0.035 nan 8.270 nan 0.000 0.436 95 R N -0.007 120.477 120.500 -0.027 0.000 2.073 95 R HA -0.071 4.269 4.340 0.000 0.000 0.229 95 R C 2.165 178.420 176.300 -0.075 0.000 1.120 95 R CA 1.570 57.640 56.100 -0.050 0.000 0.967 95 R CB -0.119 30.161 30.300 -0.034 0.000 0.862 95 R HN 0.363 nan 8.270 nan 0.000 0.436 96 Q N 0.251 120.028 119.800 -0.039 0.000 2.118 96 Q HA -0.315 4.025 4.340 0.000 0.000 0.211 96 Q C 2.195 178.167 176.000 -0.047 0.000 0.998 96 Q CA 2.283 58.069 55.803 -0.029 0.000 0.872 96 Q CB -0.210 28.537 28.738 0.015 0.000 0.925 96 Q HN 0.479 nan 8.270 nan 0.000 0.414 97 Q N 0.107 119.889 119.800 -0.030 0.000 2.002 97 Q HA -0.172 4.168 4.340 0.000 0.000 0.204 97 Q C 2.102 178.079 176.000 -0.039 0.000 0.988 97 Q CA 1.855 57.649 55.803 -0.014 0.000 0.843 97 Q CB 0.001 28.735 28.738 -0.008 0.000 0.908 97 Q HN 0.303 nan 8.270 nan 0.000 0.420 98 S N 0.706 116.362 115.700 -0.074 0.000 2.442 98 S HA -0.086 4.384 4.470 0.000 0.000 0.236 98 S C 1.844 176.314 174.600 -0.218 0.000 1.007 98 S CA 0.757 58.895 58.200 -0.105 0.000 0.965 98 S CB -0.068 63.073 63.200 -0.099 0.000 0.773 98 S HN 0.330 nan 8.310 nan 0.000 0.504 99 L N 0.541 121.564 121.223 -0.334 0.000 2.249 99 L HA 0.088 4.428 4.340 0.000 0.000 0.207 99 L C 2.673 179.145 176.870 -0.663 0.000 1.090 99 L CA 0.681 55.063 54.840 -0.763 0.000 0.802 99 L CB -0.547 40.951 42.059 -0.935 0.000 0.947 99 L HN 0.309 nan 8.230 nan 0.000 0.453 100 A N 0.527 123.234 122.820 -0.189 0.000 1.865 100 A HA -0.186 4.134 4.320 0.000 0.000 0.217 100 A C 2.192 179.866 177.584 0.151 0.000 1.191 100 A CA 1.487 53.580 52.037 0.092 0.000 0.623 100 A CB -0.678 18.395 19.000 0.122 0.000 0.826 100 A HN 0.313 nan 8.150 nan 0.000 0.444 101 L N -1.217 120.072 121.223 0.111 0.000 2.005 101 L HA -0.164 4.176 4.340 0.000 0.000 0.207 101 L C 2.784 179.722 176.870 0.113 0.000 1.072 101 L CA 1.821 56.788 54.840 0.211 0.000 0.744 101 L CB -0.681 41.498 42.059 0.199 0.000 0.895 101 L HN 0.502 nan 8.230 nan 0.000 0.433 102 R N -0.401 120.071 120.500 -0.046 0.000 2.185 102 R HA -0.231 4.109 4.340 0.000 0.000 0.247 102 R C 1.930 178.300 176.300 0.118 0.000 1.159 102 R CA 1.753 57.815 56.100 -0.064 0.000 0.988 102 R CB -0.106 30.061 30.300 -0.222 0.000 0.871 102 R HN 0.392 nan 8.270 nan 0.000 0.458 103 W N -0.022 121.323 121.300 0.075 0.000 2.942 103 W HA 0.157 4.817 4.660 0.000 0.000 0.263 103 W C 1.611 178.184 176.519 0.091 0.000 1.296 103 W CA -0.100 57.288 57.345 0.070 0.000 1.504 103 W CB -0.248 29.252 29.460 0.066 0.000 1.096 103 W HN 0.099 nan 8.180 nan 0.000 0.639 104 L N -0.566 120.864 121.223 0.345 0.000 2.056 104 L HA -0.120 4.220 4.340 0.000 0.000 0.202 104 L C 2.153 179.168 176.870 0.242 0.000 1.086 104 L CA 0.867 55.896 54.840 0.314 0.000 0.758 104 L CB -1.448 40.883 42.059 0.454 0.000 0.912 104 L HN -0.366 nan 8.230 nan 0.000 0.446 105 V N -0.081 119.936 119.914 0.173 0.000 2.794 105 V HA -0.278 3.842 4.120 0.000 0.000 0.260 105 V C 2.359 178.476 176.094 0.037 0.000 1.103 105 V CA 1.488 63.789 62.300 0.001 0.000 1.125 105 V CB -0.640 31.067 31.823 -0.193 0.000 0.702 105 V HN 0.490 nan 8.190 nan 0.000 0.494 106 Q N -0.409 119.451 119.800 0.100 0.000 2.084 106 Q HA 0.030 4.370 4.340 0.000 0.000 0.194 106 Q C 2.496 178.551 176.000 0.092 0.000 0.969 106 Q CA 1.253 57.116 55.803 0.101 0.000 0.829 106 Q CB -0.304 28.531 28.738 0.161 0.000 0.904 106 Q HN 0.607 nan 8.270 nan 0.000 0.464 107 A N 1.120 124.010 122.820 0.117 0.000 2.024 107 A HA -0.136 4.184 4.320 0.000 0.000 0.220 107 A C 2.172 179.799 177.584 0.071 0.000 1.164 107 A CA 1.574 53.659 52.037 0.080 0.000 0.643 107 A CB -0.584 18.466 19.000 0.083 0.000 0.806 107 A HN 0.406 nan 8.150 nan 0.000 0.451 108 A N -0.172 122.700 122.820 0.088 0.000 2.015 108 A HA -0.092 4.228 4.320 0.000 0.000 0.219 108 A C 1.427 179.039 177.584 0.047 0.000 1.163 108 A CA 1.148 53.232 52.037 0.079 0.000 0.646 108 A CB -0.322 18.738 19.000 0.099 0.000 0.806 108 A HN 0.577 nan 8.150 nan 0.000 0.448 109 N N -0.051 118.671 118.700 0.036 0.000 2.546 109 N HA 0.095 4.835 4.740 0.000 0.000 0.286 109 N C 0.159 175.679 175.510 0.017 0.000 1.259 109 N CA -0.059 53.002 53.050 0.020 0.000 0.939 109 N CB 0.619 39.112 38.487 0.010 0.000 1.243 109 N HN 0.473 nan 8.380 nan 0.000 0.511 110 Q N -0.036 119.775 119.800 0.020 0.000 2.423 110 Q HA 0.169 4.509 4.340 0.000 0.000 0.231 110 Q C 0.689 176.692 176.000 0.004 0.000 0.894 110 Q CA 0.160 55.970 55.803 0.011 0.000 0.938 110 Q CB 0.723 29.468 28.738 0.012 0.000 1.079 110 Q HN 0.294 nan 8.270 nan 0.000 0.552 111 R N 1.888 122.392 120.500 0.007 0.000 2.873 111 R HA -0.042 4.298 4.340 0.000 0.000 0.267 111 R C -1.474 174.818 176.300 -0.012 0.000 1.009 111 R CA -0.431 55.666 56.100 -0.005 0.000 1.152 111 R CB -0.012 30.287 30.300 -0.001 0.000 1.047 111 R HN 0.017 nan 8.270 nan 0.000 0.470 112 P HA 0.026 nan 4.420 nan 0.000 0.252 112 P C -0.901 176.381 177.300 -0.030 0.000 1.211 112 P CA 0.223 63.308 63.100 -0.025 0.000 0.824 112 P CB 0.320 32.002 31.700 -0.030 0.000 1.077 113 E N 1.396 121.570 120.200 -0.042 0.000 2.877 113 E HA -0.154 4.196 4.350 0.000 0.000 0.230 113 E C 1.036 177.624 176.600 -0.020 0.000 1.126 113 E CA 0.285 56.659 56.400 -0.042 0.000 0.946 113 E CB 0.200 29.872 29.700 -0.047 0.000 0.965 113 E HN 0.087 nan 8.360 nan 0.000 0.529 114 R N 2.856 123.346 120.500 -0.018 0.000 2.133 114 R HA -0.211 4.129 4.340 0.000 0.000 0.245 114 R C 0.359 176.656 176.300 -0.005 0.000 1.137 114 R CA 1.713 57.806 56.100 -0.010 0.000 0.947 114 R CB 0.004 30.298 30.300 -0.009 0.000 0.865 114 R HN 0.370 nan 8.270 nan 0.000 0.437 115 R N -0.376 120.123 120.500 -0.001 0.000 2.491 115 R HA 0.198 4.538 4.340 0.000 0.000 0.283 115 R C 1.082 177.386 176.300 0.007 0.000 1.072 115 R CA 0.252 56.355 56.100 0.004 0.000 1.048 115 R CB 0.712 31.017 30.300 0.009 0.000 0.983 115 R HN 0.280 nan 8.270 nan 0.000 0.450 116 A N 3.365 126.188 122.820 0.005 0.000 1.849 116 A HA -0.267 4.053 4.320 0.000 0.000 0.217 116 A C 2.274 179.869 177.584 0.017 0.000 1.202 116 A CA 2.102 54.142 52.037 0.005 0.000 0.629 116 A CB -1.175 17.822 19.000 -0.005 0.000 0.834 116 A HN 0.863 nan 8.150 nan 0.000 0.447 117 A N -0.739 122.090 122.820 0.015 0.000 1.940 117 A HA -0.174 4.146 4.320 0.000 0.000 0.221 117 A C 2.267 179.873 177.584 0.037 0.000 1.190 117 A CA 2.494 54.543 52.037 0.019 0.000 0.647 117 A CB -1.318 17.689 19.000 0.012 0.000 0.821 117 A HN 0.588 nan 8.150 nan 0.000 0.457 118 V N -0.412 119.529 119.914 0.045 0.000 2.255 118 V HA -0.333 3.787 4.120 0.000 0.000 0.247 118 V C 2.590 178.745 176.094 0.101 0.000 1.051 118 V CA 2.458 64.806 62.300 0.080 0.000 1.018 118 V CB -0.912 30.942 31.823 0.052 0.000 0.641 118 V HN 0.572 nan 8.190 nan 0.000 0.445 119 R N -0.471 120.066 120.500 0.061 0.000 2.097 119 R HA -0.190 4.150 4.340 0.000 0.000 0.236 119 R C 2.233 178.590 176.300 0.096 0.000 1.135 119 R CA 1.973 58.113 56.100 0.066 0.000 0.934 119 R CB -0.559 29.765 30.300 0.040 0.000 0.846 119 R HN 0.350 nan 8.270 nan 0.000 0.431 120 I N 0.838 121.461 120.570 0.088 0.000 2.052 120 I HA -0.320 3.850 4.170 0.000 0.000 0.235 120 I C 2.586 178.752 176.117 0.082 0.000 1.046 120 I CA 1.721 63.093 61.300 0.120 0.000 1.308 120 I CB -1.791 36.286 38.000 0.129 0.000 1.031 120 I HN 0.237 nan 8.210 nan 0.000 0.395 121 A N 0.505 123.351 122.820 0.044 0.000 1.873 121 A HA -0.321 3.999 4.320 0.000 0.000 0.219 121 A C 2.340 179.927 177.584 0.005 0.000 1.269 121 A CA 2.425 54.459 52.037 -0.005 0.000 0.671 121 A CB -1.574 17.429 19.000 0.005 0.000 0.842 121 A HN 0.580 nan 8.150 nan 0.000 0.460 122 H N -1.295 117.775 119.070 0.000 0.000 2.422 122 H HA -0.134 4.422 4.556 0.000 0.000 0.298 122 H C 2.243 177.578 175.328 0.013 0.000 1.098 122 H CA 2.020 58.072 56.048 0.006 0.000 1.315 122 H CB 0.055 29.822 29.762 0.008 0.000 1.382 122 H HN 0.679 nan 8.280 nan 0.000 0.523 123 E N 0.759 121.037 120.200 0.129 0.000 2.047 123 E HA -0.103 4.247 4.350 0.000 0.000 0.191 123 E C 2.292 178.921 176.600 0.049 0.000 0.987 123 E CA 0.429 56.885 56.400 0.094 0.000 0.799 123 E CB -0.295 29.471 29.700 0.109 0.000 0.752 123 E HN 0.187 nan 8.360 nan 0.000 0.449 124 L N 0.252 121.479 121.223 0.007 0.000 2.189 124 L HA -0.174 4.166 4.340 0.000 0.000 0.214 124 L C 2.303 179.163 176.870 -0.016 0.000 1.097 124 L CA 1.581 56.392 54.840 -0.047 0.000 0.764 124 L CB -1.056 40.929 42.059 -0.123 0.000 0.900 124 L HN 0.385 nan 8.230 nan 0.000 0.436 125 M N -0.893 118.691 119.600 -0.027 0.000 2.102 125 M HA -0.150 4.330 4.480 0.000 0.000 0.259 125 M C 1.786 178.086 176.300 -0.000 0.000 1.083 125 M CA 1.436 56.712 55.300 -0.039 0.000 1.141 125 M CB -0.663 31.860 32.600 -0.128 0.000 1.318 125 M HN 0.050 nan 8.290 nan 0.000 0.421 126 D N 0.977 121.392 120.400 0.026 0.000 2.228 126 D HA -0.127 4.513 4.640 0.000 0.000 0.203 126 D C 1.841 178.165 176.300 0.040 0.000 0.988 126 D CA 1.526 55.553 54.000 0.045 0.000 0.864 126 D CB -0.129 40.713 40.800 0.069 0.000 0.928 126 D HN 0.365 nan 8.370 nan 0.000 0.469 127 A N 0.717 123.562 122.820 0.042 0.000 1.854 127 A HA 0.109 4.429 4.320 0.000 0.000 0.214 127 A C 2.051 179.664 177.584 0.048 0.000 1.192 127 A CA 1.435 53.503 52.037 0.051 0.000 0.611 127 A CB -0.710 18.325 19.000 0.059 0.000 0.832 127 A HN 0.195 nan 8.150 nan 0.000 0.442 128 A N -0.753 122.092 122.820 0.042 0.000 2.176 128 A HA 0.173 4.493 4.320 0.000 0.000 0.214 128 A C 1.312 178.914 177.584 0.030 0.000 1.327 128 A CA 1.191 53.253 52.037 0.042 0.000 1.015 128 A CB -0.545 18.480 19.000 0.043 0.000 0.818 128 A HN 0.744 nan 8.150 nan 0.000 0.500 129 E N -1.958 118.259 120.200 0.029 0.000 3.275 129 E HA 0.380 4.730 4.350 0.000 0.000 0.182 129 E C 1.092 177.706 176.600 0.025 0.000 1.217 129 E CA 0.702 57.116 56.400 0.023 0.000 1.276 129 E CB 0.285 29.997 29.700 0.020 0.000 1.980 129 E HN 0.414 nan 8.360 nan 0.000 0.516 130 G N 1.424 110.239 108.800 0.025 0.000 4.589 130 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 130 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 130 G C -0.035 174.876 174.900 0.019 0.000 0.678 130 G CA 0.197 45.311 45.100 0.023 0.000 0.859 130 G HN 0.328 nan 8.290 nan 0.000 0.650 131 K N -0.228 120.185 120.400 0.022 0.000 2.209 131 K HA 0.896 5.216 4.320 0.000 0.000 0.252 131 K C 0.508 177.124 176.600 0.026 0.000 1.062 131 K CA -0.529 55.770 56.287 0.020 0.000 1.003 131 K CB 1.512 34.025 32.500 0.022 0.000 1.495 131 K HN 1.414 nan 8.250 nan 0.000 0.641 132 G N -1.795 107.021 108.800 0.026 0.000 2.570 132 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 132 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 132 G C 0.440 175.352 174.900 0.018 0.000 1.257 132 G CA -0.405 44.715 45.100 0.034 0.000 0.846 132 G HN 0.828 nan 8.290 nan 0.000 0.627 133 G N -0.242 108.572 108.800 0.024 0.000 2.471 133 G HA2 0.337 4.297 3.960 0.000 0.000 0.219 133 G HA3 0.337 4.297 3.960 0.000 0.000 0.219 133 G C 1.917 176.809 174.900 -0.012 0.000 1.125 133 G CA 2.505 47.608 45.100 0.006 0.000 0.775 133 G HN 1.892 nan 8.290 nan 0.000 0.548 134 A N 0.521 123.352 122.820 0.018 0.000 1.854 134 A HA 0.102 4.422 4.320 0.000 0.000 0.214 134 A C 2.366 179.905 177.584 -0.074 0.000 1.192 134 A CA 1.579 53.626 52.037 0.017 0.000 0.611 134 A CB -0.588 18.488 19.000 0.125 0.000 0.832 134 A HN 0.315 nan 8.150 nan 0.000 0.442 135 V N 0.730 120.625 119.914 -0.033 0.000 3.383 135 V HA -0.145 3.975 4.120 0.000 0.000 0.272 135 V C 2.162 178.192 176.094 -0.107 0.000 1.181 135 V CA 1.869 64.135 62.300 -0.056 0.000 1.171 135 V CB -1.064 30.755 31.823 -0.008 0.000 0.800 135 V HN 0.600 nan 8.190 nan 0.000 0.515 136 K N 0.763 121.090 120.400 -0.122 0.000 2.442 136 K HA -0.140 4.181 4.320 0.000 0.000 0.198 136 K C 1.822 178.285 176.600 -0.228 0.000 1.044 136 K CA 1.258 57.463 56.287 -0.138 0.000 0.948 136 K CB 0.003 32.435 32.500 -0.114 0.000 0.762 136 K HN 0.344 nan 8.250 nan 0.000 0.472 137 K N 0.219 120.395 120.400 -0.374 0.000 2.159 137 K HA 0.021 4.341 4.320 0.000 0.000 0.210 137 K C 1.738 178.073 176.600 -0.441 0.000 1.026 137 K CA 0.700 56.614 56.287 -0.623 0.000 0.959 137 K CB -0.747 30.875 32.500 -1.464 0.000 0.890 137 K HN 0.080 nan 8.250 nan 0.000 0.459 138 K N 1.808 121.990 120.400 -0.363 0.000 2.066 138 K HA -0.266 4.054 4.320 0.000 0.000 0.221 138 K C 1.711 178.273 176.600 -0.064 0.000 1.056 138 K CA 2.361 58.589 56.287 -0.099 0.000 0.950 138 K CB -0.093 32.414 32.500 0.011 0.000 0.726 138 K HN 0.219 nan 8.250 nan 0.000 0.456 139 E N -0.492 119.665 120.200 -0.071 0.000 2.274 139 E HA -0.111 4.239 4.350 0.000 0.000 0.194 139 E C 1.116 177.686 176.600 -0.050 0.000 0.996 139 E CA 0.876 57.251 56.400 -0.042 0.000 0.840 139 E CB 0.127 29.806 29.700 -0.035 0.000 0.772 139 E HN 0.405 nan 8.360 nan 0.000 0.491 140 D N -0.327 120.020 120.400 -0.088 0.000 2.369 140 D HA 0.023 4.663 4.640 0.000 0.000 0.211 140 D C 1.515 177.774 176.300 -0.067 0.000 1.077 140 D CA 0.217 54.172 54.000 -0.077 0.000 0.842 140 D CB 0.912 41.654 40.800 -0.096 0.000 0.947 140 D HN 0.010 nan 8.370 nan 0.000 0.509 141 V N 0.574 120.444 119.914 -0.073 0.000 2.521 141 V HA -0.049 4.071 4.120 0.000 0.000 0.239 141 V C 2.124 178.236 176.094 0.029 0.000 1.053 141 V CA 0.757 63.049 62.300 -0.012 0.000 1.073 141 V CB -0.178 31.654 31.823 0.014 0.000 0.746 141 V HN 0.024 nan 8.190 nan 0.000 0.476 142 E N 0.335 120.553 120.200 0.029 0.000 2.209 142 E HA -0.282 4.068 4.350 0.000 0.000 0.196 142 E C 2.285 178.899 176.600 0.024 0.000 0.993 142 E CA 1.305 57.728 56.400 0.038 0.000 0.819 142 E CB -0.157 29.564 29.700 0.036 0.000 0.745 142 E HN 0.413 nan 8.360 nan 0.000 0.477 143 R N 0.344 120.849 120.500 0.009 0.000 2.073 143 R HA -0.146 4.194 4.340 0.000 0.000 0.234 143 R C 2.231 178.539 176.300 0.013 0.000 1.134 143 R CA 1.318 57.421 56.100 0.005 0.000 0.952 143 R CB 0.003 30.298 30.300 -0.008 0.000 0.850 143 R HN 0.089 nan 8.270 nan 0.000 0.433 144 M N 1.048 120.659 119.600 0.018 0.000 2.080 144 M HA -0.047 4.433 4.480 0.000 0.000 0.260 144 M C 1.190 177.513 176.300 0.038 0.000 1.068 144 M CA 1.293 56.611 55.300 0.029 0.000 1.109 144 M CB -1.206 31.416 32.600 0.037 0.000 1.342 144 M HN 0.204 nan 8.290 nan 0.000 0.405 145 A N 0.492 123.339 122.820 0.045 0.000 2.483 145 A HA 0.122 4.442 4.320 0.000 0.000 0.238 145 A C 1.318 178.922 177.584 0.034 0.000 1.070 145 A CA 0.496 52.562 52.037 0.049 0.000 0.770 145 A CB 0.199 19.234 19.000 0.058 0.000 1.008 145 A HN 0.624 nan 8.150 nan 0.000 0.497 146 E N -0.470 119.749 120.200 0.030 0.000 4.924 146 E HA -0.327 4.023 4.350 0.000 0.000 0.229 146 E C 1.245 177.849 176.600 0.008 0.000 0.912 146 E CA 2.067 58.477 56.400 0.017 0.000 1.857 146 E CB -1.701 28.008 29.700 0.015 0.000 1.787 146 E HN 1.318 nan 8.360 nan 0.000 0.427 147 A N 0.348 123.175 122.820 0.013 0.000 2.119 147 A HA -0.004 4.316 4.320 0.000 0.000 0.217 147 A C 1.343 178.933 177.584 0.009 0.000 1.153 147 A CA 1.074 53.115 52.037 0.008 0.000 0.692 147 A CB -0.081 18.926 19.000 0.012 0.000 0.799 147 A HN 0.261 nan 8.150 nan 0.000 0.458 148 N N -0.001 118.712 118.700 0.021 0.000 2.699 148 N HA 0.139 4.879 4.740 0.000 0.000 0.317 148 N C 0.265 175.781 175.510 0.009 0.000 1.661 148 N CA -0.226 52.842 53.050 0.030 0.000 0.979 148 N CB 0.435 38.965 38.487 0.073 0.000 1.329 148 N HN 0.228 nan 8.380 nan 0.000 0.497 149 R N 0.203 120.688 120.500 -0.024 0.000 2.280 149 R HA 0.086 4.426 4.340 0.000 0.000 0.207 149 R C 1.748 177.985 176.300 -0.106 0.000 1.043 149 R CA 0.174 56.251 56.100 -0.039 0.000 1.006 149 R CB -0.117 30.162 30.300 -0.036 0.000 0.885 149 R HN 0.296 nan 8.270 nan 0.000 0.467 150 A N 0.492 123.202 122.820 -0.183 0.000 1.841 150 A HA -0.163 4.157 4.320 0.000 0.000 0.216 150 A C 0.902 178.164 177.584 -0.537 0.000 1.199 150 A CA 1.175 52.958 52.037 -0.424 0.000 0.621 150 A CB -0.603 18.039 19.000 -0.597 0.000 0.835 150 A HN 0.341 nan 8.150 nan 0.000 0.445 151 Y N -0.702 119.493 120.300 -0.174 0.000 2.867 151 Y HA 0.514 5.064 4.550 0.000 0.000 0.351 151 Y C 1.502 177.311 175.900 -0.152 0.000 1.046 151 Y CA 0.043 57.977 58.100 -0.277 0.000 1.520 151 Y CB -0.129 38.081 38.460 -0.418 0.000 1.337 151 Y HN 0.310 nan 8.280 nan 0.000 0.525 152 A N -0.702 122.130 122.820 0.019 0.000 2.307 152 A HA -0.058 4.262 4.320 0.000 0.000 0.218 152 A C 1.782 179.429 177.584 0.106 0.000 1.228 152 A CA 0.269 52.349 52.037 0.072 0.000 0.857 152 A CB -0.757 18.274 19.000 0.053 0.000 0.897 152 A HN 0.720 nan 8.150 nan 0.000 0.495 153 H N -1.748 117.320 119.070 -0.004 0.000 2.544 153 H HA 0.061 4.617 4.556 0.000 0.000 0.269 153 H C 0.650 176.119 175.328 0.235 0.000 0.970 153 H CA 0.558 56.643 56.048 0.062 0.000 1.219 153 H CB -0.202 29.563 29.762 0.004 0.000 1.421 153 H HN 0.675 nan 8.280 nan 0.000 0.555 154 Y N 1.215 121.406 120.300 -0.180 0.000 2.632 154 Y HA -0.102 4.448 4.550 0.000 0.000 0.301 154 Y C 1.692 177.589 175.900 -0.006 0.000 1.172 154 Y CA -0.177 57.818 58.100 -0.176 0.000 1.328 154 Y CB 0.108 38.590 38.460 0.035 0.000 1.016 154 Y HN 0.141 nan 8.280 nan 0.000 0.529 155 R N -0.592 120.012 120.500 0.173 0.000 3.650 155 R HA -0.363 3.977 4.340 0.000 0.000 0.480 155 R C 0.078 176.567 176.300 0.315 0.000 0.346 155 R CA 2.075 58.285 56.100 0.182 0.000 0.668 155 R CB -1.462 28.901 30.300 0.106 0.000 0.638 155 R HN 0.548 nan 8.270 nan 0.000 0.332 156 W N 0.000 121.312 121.300 0.020 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.351 57.345 0.010 0.000 1.226 156 W CB 0.000 29.468 29.460 0.013 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535