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 2vqe_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 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.042 52.037 0.009 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 0.512 121.015 120.500 0.006 0.000 2.075 3 R HA 0.087 4.427 4.340 -0.000 0.000 0.220 3 R C 2.141 178.444 176.300 0.004 0.000 1.118 3 R CA 1.356 57.459 56.100 0.004 0.000 0.986 3 R CB 0.050 30.351 30.300 0.001 0.000 0.884 3 R HN 0.700 nan 8.270 nan 0.000 0.439 4 R N 0.673 121.175 120.500 0.004 0.000 2.052 4 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 4 R C 1.224 177.527 176.300 0.005 0.000 1.145 4 R CA 0.913 57.015 56.100 0.003 0.000 0.952 4 R CB -0.031 30.271 30.300 0.002 0.000 0.847 4 R HN 0.130 nan 8.270 nan 0.000 0.431 5 R N -0.589 119.914 120.500 0.005 0.000 2.650 5 R HA 0.155 4.495 4.340 -0.000 0.000 0.232 5 R C 1.052 177.356 176.300 0.008 0.000 1.247 5 R CA -0.371 55.732 56.100 0.006 0.000 1.061 5 R CB -0.023 30.280 30.300 0.004 0.000 1.279 5 R HN 0.018 nan 8.270 nan 0.000 0.549 6 R N -0.919 119.585 120.500 0.008 0.000 2.509 6 R HA 0.214 4.554 4.340 -0.000 0.000 0.297 6 R C -0.826 175.478 176.300 0.007 0.000 0.951 6 R CA 0.504 56.609 56.100 0.009 0.000 1.103 6 R CB 0.596 30.901 30.300 0.009 0.000 1.283 6 R HN 0.817 nan 8.270 nan 0.000 0.534 7 A N 2.472 125.295 122.820 0.005 0.000 1.616 7 A HA -0.189 4.131 4.320 -0.000 0.000 0.208 7 A C -0.267 177.317 177.584 0.001 0.000 1.293 7 A CA 0.912 52.951 52.037 0.003 0.000 0.657 7 A CB -1.166 17.837 19.000 0.003 0.000 1.154 7 A HN 0.615 nan 8.150 nan 0.000 0.202 8 E N 1.173 121.374 120.200 0.001 0.000 2.392 8 E HA 0.569 4.919 4.350 -0.000 0.000 0.259 8 E C 0.279 176.878 176.600 -0.003 0.000 1.108 8 E CA -0.377 56.022 56.400 -0.001 0.000 0.916 8 E CB 0.416 30.116 29.700 0.000 0.000 0.989 8 E HN 0.863 nan 8.360 nan 0.000 0.432 9 V N 1.332 121.244 119.914 -0.004 0.000 2.785 9 V HA 0.277 4.397 4.120 -0.000 0.000 0.300 9 V C 0.734 176.825 176.094 -0.005 0.000 1.062 9 V CA -0.749 61.547 62.300 -0.006 0.000 1.029 9 V CB 0.947 32.765 31.823 -0.008 0.000 1.024 9 V HN 0.550 nan 8.190 nan 0.000 0.477 10 R N 1.605 122.101 120.500 -0.007 0.000 2.582 10 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 10 R C -0.695 175.603 176.300 -0.004 0.000 1.078 10 R CA -0.581 55.516 56.100 -0.005 0.000 1.127 10 R CB 0.491 30.786 30.300 -0.008 0.000 1.038 10 R HN 0.562 nan 8.270 nan 0.000 0.500 11 Q N 1.568 121.367 119.800 -0.001 0.000 2.274 11 Q HA 0.423 4.763 4.340 -0.000 0.000 0.260 11 Q C -1.390 174.612 176.000 0.003 0.000 0.974 11 Q CA -0.590 55.214 55.803 0.002 0.000 0.876 11 Q CB 1.692 30.432 28.738 0.004 0.000 1.297 11 Q HN 0.268 nan 8.270 nan 0.000 0.446 12 L N 1.658 122.885 121.223 0.005 0.000 2.346 12 L HA 0.446 4.786 4.340 -0.000 0.000 0.274 12 L C -0.233 176.645 176.870 0.013 0.000 1.007 12 L CA -0.984 53.859 54.840 0.005 0.000 0.818 12 L CB 1.244 43.303 42.059 0.001 0.000 1.284 12 L HN 0.351 nan 8.230 nan 0.000 0.424 13 Q N 3.992 123.801 119.800 0.014 0.000 2.247 13 Q HA 0.143 4.483 4.340 -0.000 0.000 0.288 13 Q C -2.075 173.943 176.000 0.031 0.000 1.079 13 Q CA -1.307 54.509 55.803 0.022 0.000 0.932 13 Q CB 0.120 28.871 28.738 0.022 0.000 1.133 13 Q HN 0.369 nan 8.270 nan 0.000 0.377 14 P HA -0.147 nan 4.420 nan 0.000 0.270 14 P C -0.083 177.260 177.300 0.072 0.000 1.221 14 P CA -0.199 62.934 63.100 0.054 0.000 0.788 14 P CB 0.602 32.335 31.700 0.055 0.000 0.904 15 D N 0.764 121.224 120.400 0.101 0.000 2.488 15 D HA -0.054 4.586 4.640 -0.000 0.000 0.238 15 D C 0.965 177.359 176.300 0.157 0.000 1.138 15 D CA 0.011 54.104 54.000 0.155 0.000 0.873 15 D CB 0.285 41.225 40.800 0.233 0.000 1.183 15 D HN 0.085 nan 8.370 nan 0.000 0.458 16 L N 3.900 125.230 121.223 0.179 0.000 2.737 16 L HA 0.022 4.362 4.340 -0.000 0.000 0.246 16 L C 0.959 177.882 176.870 0.088 0.000 1.153 16 L CA 0.313 55.227 54.840 0.123 0.000 0.920 16 L CB -1.159 40.977 42.059 0.128 0.000 1.090 16 L HN 0.348 nan 8.230 nan 0.000 0.430 17 V N -2.951 117.043 119.914 0.134 0.000 5.048 17 V HA -0.002 4.118 4.120 -0.000 0.000 0.133 17 V C 1.316 177.407 176.094 -0.005 0.000 1.124 17 V CA -0.187 62.123 62.300 0.016 0.000 1.228 17 V CB -0.353 31.478 31.823 0.013 0.000 1.711 17 V HN -0.041 nan 8.190 nan 0.000 0.586 18 Y N 2.411 122.762 120.300 0.086 0.000 2.680 18 Y HA 0.312 4.862 4.550 -0.000 0.000 0.303 18 Y C 1.912 177.851 175.900 0.065 0.000 1.166 18 Y CA 0.808 58.955 58.100 0.078 0.000 1.344 18 Y CB -0.835 37.693 38.460 0.113 0.000 1.002 18 Y HN 0.569 nan 8.280 nan 0.000 0.537 19 G N 1.300 110.208 108.800 0.180 0.000 2.356 19 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.296 19 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.296 19 G C -0.560 174.415 174.900 0.125 0.000 1.022 19 G CA 0.729 45.899 45.100 0.117 0.000 0.961 19 G HN 0.429 nan 8.290 nan 0.000 0.510 20 D N -1.549 118.945 120.400 0.156 0.000 2.498 20 D HA 0.553 5.193 4.640 -0.000 0.000 0.247 20 D C 1.494 177.846 176.300 0.086 0.000 1.070 20 D CA -0.012 54.063 54.000 0.125 0.000 0.842 20 D CB 1.829 42.725 40.800 0.159 0.000 1.361 20 D HN 0.432 nan 8.370 nan 0.000 0.484 21 V N 2.390 122.343 119.914 0.066 0.000 2.379 21 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 21 V C 2.171 178.290 176.094 0.041 0.000 1.044 21 V CA 0.761 63.087 62.300 0.044 0.000 1.036 21 V CB -0.943 30.902 31.823 0.036 0.000 0.664 21 V HN 0.555 nan 8.190 nan 0.000 0.453 22 L N 0.704 121.969 121.223 0.069 0.000 2.081 22 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 22 L C 2.470 179.406 176.870 0.110 0.000 1.080 22 L CA 2.005 56.911 54.840 0.109 0.000 0.754 22 L CB -0.896 41.257 42.059 0.157 0.000 0.893 22 L HN 0.212 nan 8.230 nan 0.000 0.433 23 V N -0.707 119.203 119.914 -0.007 0.000 2.295 23 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 23 V C 2.460 178.384 176.094 -0.284 0.000 1.049 23 V CA 2.200 64.300 62.300 -0.334 0.000 1.024 23 V CB -1.028 30.622 31.823 -0.288 0.000 0.648 23 V HN 0.548 nan 8.190 nan 0.000 0.447 24 T N 0.385 114.870 114.554 -0.116 0.000 2.788 24 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 24 T C 2.064 176.715 174.700 -0.080 0.000 1.044 24 T CA 1.508 63.553 62.100 -0.092 0.000 1.139 24 T CB -0.480 68.371 68.868 -0.028 0.000 0.867 24 T HN 0.573 nan 8.240 nan 0.000 0.454 25 A N 1.547 124.351 122.820 -0.028 0.000 1.859 25 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 25 A C 2.015 179.595 177.584 -0.007 0.000 1.198 25 A CA 1.737 53.771 52.037 -0.004 0.000 0.629 25 A CB -1.227 17.796 19.000 0.037 0.000 0.830 25 A HN 0.452 nan 8.150 nan 0.000 0.446 26 F N 0.747 120.614 119.950 -0.138 0.000 2.161 26 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 26 F C 2.039 177.685 175.800 -0.256 0.000 1.089 26 F CA 1.469 59.371 58.000 -0.164 0.000 1.282 26 F CB -0.080 38.812 39.000 -0.180 0.000 1.010 26 F HN 0.165 nan 8.300 nan 0.000 0.485 27 I N 0.541 120.943 120.570 -0.281 0.000 2.163 27 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 27 I C 1.971 177.945 176.117 -0.237 0.000 1.085 27 I CA 1.402 62.519 61.300 -0.305 0.000 1.347 27 I CB -1.459 36.390 38.000 -0.251 0.000 1.044 27 I HN 0.230 nan 8.210 nan 0.000 0.408 28 N N 1.140 119.737 118.700 -0.173 0.000 2.166 28 N HA -0.156 4.584 4.740 -0.000 0.000 0.186 28 N C 1.705 177.124 175.510 -0.153 0.000 1.019 28 N CA 0.970 53.942 53.050 -0.130 0.000 0.856 28 N CB -0.244 38.191 38.487 -0.087 0.000 0.993 28 N HN 0.321 nan 8.380 nan 0.000 0.426 29 K N 1.191 121.469 120.400 -0.203 0.000 2.097 29 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 29 K C 2.094 178.540 176.600 -0.256 0.000 1.050 29 K CA 0.427 56.587 56.287 -0.212 0.000 0.938 29 K CB -0.346 32.011 32.500 -0.238 0.000 0.718 29 K HN 0.302 nan 8.250 nan 0.000 0.442 30 I N 0.660 121.011 120.570 -0.365 0.000 2.546 30 I HA -0.121 4.049 4.170 -0.000 0.000 0.255 30 I C 1.703 177.719 176.117 -0.169 0.000 1.163 30 I CA -0.000 61.121 61.300 -0.299 0.000 1.457 30 I CB -0.132 37.666 38.000 -0.336 0.000 1.092 30 I HN 0.195 nan 8.210 nan 0.000 0.434 31 M N 1.376 120.886 119.600 -0.150 0.000 2.206 31 M HA -0.018 4.462 4.480 -0.000 0.000 0.288 31 M C 0.364 176.619 176.300 -0.074 0.000 1.126 31 M CA 1.153 56.395 55.300 -0.096 0.000 1.152 31 M CB 0.453 33.003 32.600 -0.083 0.000 1.383 31 M HN 0.089 nan 8.290 nan 0.000 0.437 32 R N 1.278 121.747 120.500 -0.052 0.000 2.633 32 R HA 0.106 4.446 4.340 -0.000 0.000 0.256 32 R C -1.311 174.972 176.300 -0.029 0.000 1.131 32 R CA -0.397 55.679 56.100 -0.039 0.000 0.994 32 R CB 0.885 31.163 30.300 -0.036 0.000 1.261 32 R HN 0.917 nan 8.270 nan 0.000 0.446 33 D N 2.990 123.376 120.400 -0.023 0.000 2.882 33 D HA -0.194 4.446 4.640 -0.000 0.000 0.229 33 D C 0.697 176.987 176.300 -0.017 0.000 1.167 33 D CA 2.119 56.109 54.000 -0.017 0.000 0.759 33 D CB -0.984 39.808 40.800 -0.013 0.000 1.088 33 D HN 1.104 nan 8.370 nan 0.000 0.425 34 G N -0.014 108.773 108.800 -0.022 0.000 2.168 34 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.257 34 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.257 34 G C 0.343 175.233 174.900 -0.018 0.000 0.997 34 G CA 0.661 45.749 45.100 -0.020 0.000 0.708 34 G HN 0.477 nan 8.290 nan 0.000 0.520 35 K N 0.338 120.726 120.400 -0.019 0.000 2.278 35 K HA 0.215 4.535 4.320 -0.000 0.000 0.237 35 K C 1.518 178.107 176.600 -0.019 0.000 1.229 35 K CA 0.070 56.348 56.287 -0.014 0.000 1.155 35 K CB 0.450 32.942 32.500 -0.013 0.000 1.590 35 K HN 0.364 nan 8.250 nan 0.000 0.290 36 K N 1.547 121.937 120.400 -0.017 0.000 2.283 36 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 36 K C 1.558 178.152 176.600 -0.009 0.000 1.048 36 K CA 1.129 57.403 56.287 -0.022 0.000 0.948 36 K CB 0.111 32.601 32.500 -0.016 0.000 0.742 36 K HN 0.395 nan 8.250 nan 0.000 0.458 37 N N 0.299 119.003 118.700 0.006 0.000 2.051 37 N HA -0.172 4.568 4.740 -0.000 0.000 0.192 37 N C 1.896 177.418 175.510 0.022 0.000 1.049 37 N CA 1.191 54.255 53.050 0.024 0.000 0.845 37 N CB -0.095 38.407 38.487 0.026 0.000 1.031 37 N HN 0.140 nan 8.380 nan 0.000 0.425 38 L N 1.601 122.831 121.223 0.011 0.000 2.081 38 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 38 L C 2.205 179.072 176.870 -0.004 0.000 1.080 38 L CA 1.991 56.836 54.840 0.008 0.000 0.754 38 L CB -1.158 40.902 42.059 0.001 0.000 0.893 38 L HN 0.227 nan 8.230 nan 0.000 0.433 39 A N -0.137 122.669 122.820 -0.023 0.000 1.858 39 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 39 A C 2.523 180.069 177.584 -0.063 0.000 1.190 39 A CA 2.247 54.254 52.037 -0.051 0.000 0.617 39 A CB -1.359 17.597 19.000 -0.074 0.000 0.827 39 A HN 0.657 nan 8.150 nan 0.000 0.443 40 A N -0.303 122.476 122.820 -0.068 0.000 1.883 40 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 40 A C 2.249 179.759 177.584 -0.123 0.000 1.186 40 A CA 1.623 53.571 52.037 -0.148 0.000 0.624 40 A CB -0.580 18.410 19.000 -0.018 0.000 0.822 40 A HN 0.490 nan 8.150 nan 0.000 0.444 41 R N -0.481 120.050 120.500 0.052 0.000 2.171 41 R HA -0.218 4.122 4.340 -0.000 0.000 0.232 41 R C 2.075 178.421 176.300 0.077 0.000 1.116 41 R CA 1.963 58.138 56.100 0.126 0.000 0.901 41 R CB -1.254 29.095 30.300 0.082 0.000 0.850 41 R HN 0.629 nan 8.270 nan 0.000 0.431 42 I N 0.140 120.733 120.570 0.038 0.000 2.181 42 I HA -0.398 3.772 4.170 -0.000 0.000 0.240 42 I C 2.475 178.625 176.117 0.056 0.000 1.006 42 I CA 2.076 63.399 61.300 0.038 0.000 1.284 42 I CB -0.526 37.491 38.000 0.027 0.000 0.990 42 I HN 0.134 nan 8.210 nan 0.000 0.408 43 F N 0.705 120.581 119.950 -0.123 0.000 2.161 43 F HA -0.262 4.265 4.527 -0.000 0.000 0.300 43 F C 2.314 178.074 175.800 -0.066 0.000 1.089 43 F CA 1.497 59.423 58.000 -0.123 0.000 1.282 43 F CB -0.618 38.220 39.000 -0.270 0.000 1.010 43 F HN 0.057 nan 8.300 nan 0.000 0.485 44 Y N 0.198 120.443 120.300 -0.091 0.000 2.153 44 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 44 Y C 2.513 178.323 175.900 -0.152 0.000 1.127 44 Y CA 0.545 58.550 58.100 -0.158 0.000 1.131 44 Y CB -0.484 37.980 38.460 0.008 0.000 0.995 44 Y HN -0.014 nan 8.280 nan 0.000 0.505 45 D N 0.500 120.956 120.400 0.092 0.000 2.103 45 D HA -0.243 4.397 4.640 -0.000 0.000 0.190 45 D C 2.235 178.519 176.300 -0.027 0.000 0.997 45 D CA 1.587 55.605 54.000 0.031 0.000 0.833 45 D CB -0.748 40.069 40.800 0.029 0.000 0.961 45 D HN 0.353 nan 8.370 nan 0.000 0.447 46 A N 0.540 123.326 122.820 -0.056 0.000 1.978 46 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 46 A C 2.519 180.013 177.584 -0.151 0.000 1.170 46 A CA 1.487 53.478 52.037 -0.077 0.000 0.636 46 A CB -1.127 17.851 19.000 -0.037 0.000 0.810 46 A HN 0.403 nan 8.150 nan 0.000 0.448 47 C N -0.087 119.035 119.300 -0.296 0.000 2.422 47 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 47 C C 2.855 177.774 174.990 -0.118 0.000 1.305 47 C CA 1.417 60.221 59.018 -0.357 0.000 1.757 47 C CB -1.043 26.384 27.740 -0.522 0.000 1.962 47 C HN 0.800 nan 8.230 nan 0.000 0.499 48 K N 0.536 120.902 120.400 -0.056 0.000 2.031 48 K HA -0.032 4.288 4.320 -0.000 0.000 0.205 48 K C 1.736 178.333 176.600 -0.004 0.000 1.049 48 K CA 1.714 57.993 56.287 -0.012 0.000 0.939 48 K CB -0.596 31.903 32.500 -0.003 0.000 0.717 48 K HN 0.430 nan 8.250 nan 0.000 0.438 49 I N 1.926 122.492 120.570 -0.006 0.000 2.761 49 I HA -0.207 3.963 4.170 -0.000 0.000 0.266 49 I C 1.587 177.726 176.117 0.037 0.000 1.239 49 I CA 0.542 61.853 61.300 0.018 0.000 1.451 49 I CB -0.348 37.661 38.000 0.016 0.000 1.096 49 I HN 0.243 nan 8.210 nan 0.000 0.465 50 I N 0.240 120.820 120.570 0.017 0.000 2.830 50 I HA -0.079 4.091 4.170 -0.000 0.000 0.263 50 I C 1.466 177.601 176.117 0.031 0.000 1.230 50 I CA 0.943 62.261 61.300 0.030 0.000 1.480 50 I CB -1.147 36.860 38.000 0.012 0.000 1.095 50 I HN 0.377 nan 8.210 nan 0.000 0.455 51 Q N 0.889 120.704 119.800 0.025 0.000 2.364 51 Q HA 0.172 4.512 4.340 -0.000 0.000 0.204 51 Q C 0.539 176.553 176.000 0.024 0.000 1.002 51 Q CA -0.683 55.135 55.803 0.024 0.000 1.012 51 Q CB 0.595 29.347 28.738 0.022 0.000 1.188 51 Q HN 0.254 nan 8.270 nan 0.000 0.522 52 E N 0.103 120.314 120.200 0.019 0.000 2.450 52 E HA -0.310 4.040 4.350 -0.000 0.000 0.244 52 E C -0.344 176.270 176.600 0.023 0.000 1.226 52 E CA 1.192 57.603 56.400 0.018 0.000 0.720 52 E CB -0.726 28.984 29.700 0.017 0.000 1.254 52 E HN 0.563 nan 8.360 nan 0.000 0.399 53 K N -1.492 118.921 120.400 0.023 0.000 2.353 53 K HA 0.112 4.432 4.320 -0.000 0.000 0.168 53 K C -0.288 176.322 176.600 0.016 0.000 1.921 53 K CA 0.863 57.163 56.287 0.022 0.000 1.081 53 K CB 1.023 33.546 32.500 0.039 0.000 1.821 53 K HN 0.193 nan 8.250 nan 0.000 0.527 54 T N -0.847 113.719 114.554 0.019 0.000 3.041 54 T HA 0.333 4.683 4.350 -0.000 0.000 0.321 54 T C 0.538 175.249 174.700 0.019 0.000 1.184 54 T CA -0.270 61.840 62.100 0.017 0.000 1.050 54 T CB 2.030 70.911 68.868 0.022 0.000 1.159 54 T HN 0.079 nan 8.240 nan 0.000 0.469 55 G N 1.123 109.933 108.800 0.016 0.000 2.920 55 G HA2 0.082 4.042 3.960 -0.000 0.000 0.208 55 G HA3 0.082 4.042 3.960 -0.000 0.000 0.208 55 G C 0.390 175.303 174.900 0.021 0.000 1.159 55 G CA 0.166 45.276 45.100 0.016 0.000 0.784 55 G HN 0.609 nan 8.290 nan 0.000 0.535 56 Q N 0.389 120.204 119.800 0.025 0.000 2.317 56 Q HA 0.300 4.640 4.340 -0.000 0.000 0.229 56 Q C -0.460 175.568 176.000 0.046 0.000 0.984 56 Q CA -0.286 55.537 55.803 0.033 0.000 0.911 56 Q CB 1.089 29.846 28.738 0.032 0.000 1.217 56 Q HN 0.362 nan 8.270 nan 0.000 0.501 57 E N 2.261 122.497 120.200 0.061 0.000 2.354 57 E HA -0.003 4.347 4.350 -0.000 0.000 0.269 57 E C -1.583 175.078 176.600 0.101 0.000 1.036 57 E CA -1.553 54.903 56.400 0.093 0.000 0.876 57 E CB 0.553 30.323 29.700 0.116 0.000 1.009 57 E HN 0.415 nan 8.360 nan 0.000 0.416 58 P HA -0.210 nan 4.420 nan 0.000 0.215 58 P C 1.494 178.828 177.300 0.056 0.000 1.157 58 P CA 0.922 64.054 63.100 0.054 0.000 0.868 58 P CB 0.211 31.915 31.700 0.005 0.000 0.788 59 L N 0.702 121.968 121.223 0.072 0.000 2.013 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 59 L C 2.708 179.671 176.870 0.154 0.000 1.073 59 L CA 2.085 56.964 54.840 0.065 0.000 0.753 59 L CB -1.282 40.896 42.059 0.198 0.000 0.890 59 L HN -0.133 nan 8.230 nan 0.000 0.432 60 K N -1.184 119.292 120.400 0.126 0.000 2.097 60 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 60 K C 1.862 178.498 176.600 0.059 0.000 1.049 60 K CA 1.692 58.030 56.287 0.085 0.000 0.933 60 K CB -0.052 32.489 32.500 0.068 0.000 0.717 60 K HN 0.310 nan 8.250 nan 0.000 0.442 61 V N 1.246 121.202 119.914 0.070 0.000 2.244 61 V HA -0.241 3.879 4.120 -0.000 0.000 0.244 61 V C 2.086 178.206 176.094 0.043 0.000 1.042 61 V CA 1.988 64.317 62.300 0.049 0.000 1.006 61 V CB -0.715 31.142 31.823 0.057 0.000 0.641 61 V HN 0.338 nan 8.190 nan 0.000 0.446 62 F N 1.547 121.458 119.950 -0.065 0.000 2.043 62 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 62 F C 2.435 178.170 175.800 -0.109 0.000 1.118 62 F CA 2.170 60.106 58.000 -0.107 0.000 1.202 62 F CB -0.487 38.456 39.000 -0.095 0.000 0.965 62 F HN -0.004 nan 8.300 nan 0.000 0.482 63 K N -0.386 119.891 120.400 -0.204 0.000 2.281 63 K HA -0.243 4.077 4.320 -0.000 0.000 0.203 63 K C 2.116 178.572 176.600 -0.240 0.000 1.046 63 K CA 1.558 57.669 56.287 -0.293 0.000 0.938 63 K CB -0.314 32.165 32.500 -0.035 0.000 0.737 63 K HN 0.532 nan 8.250 nan 0.000 0.458 64 Q N -0.301 119.405 119.800 -0.157 0.000 2.402 64 Q HA 0.050 4.390 4.340 -0.000 0.000 0.206 64 Q C 1.768 177.693 176.000 -0.124 0.000 0.919 64 Q CA 0.343 56.081 55.803 -0.109 0.000 0.923 64 Q CB 0.277 28.984 28.738 -0.052 0.000 1.048 64 Q HN 0.284 nan 8.270 nan 0.000 0.515 65 A N -0.004 122.712 122.820 -0.174 0.000 1.854 65 A HA -0.097 4.223 4.320 -0.000 0.000 0.214 65 A C 2.090 179.573 177.584 -0.168 0.000 1.192 65 A CA 1.217 53.171 52.037 -0.139 0.000 0.611 65 A CB -0.790 18.127 19.000 -0.138 0.000 0.832 65 A HN 0.239 nan 8.150 nan 0.000 0.442 66 V N 0.582 120.300 119.914 -0.327 0.000 2.370 66 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 66 V C 2.626 178.626 176.094 -0.158 0.000 1.068 66 V CA 2.656 64.779 62.300 -0.296 0.000 1.061 66 V CB -0.827 30.701 31.823 -0.492 0.000 0.656 66 V HN 0.779 nan 8.190 nan 0.000 0.455 67 E N 0.986 121.099 120.200 -0.146 0.000 2.047 67 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 67 E C 1.932 178.508 176.600 -0.040 0.000 0.987 67 E CA 1.621 57.971 56.400 -0.083 0.000 0.799 67 E CB -0.370 29.285 29.700 -0.076 0.000 0.752 67 E HN 0.608 nan 8.360 nan 0.000 0.449 68 N N -0.260 118.421 118.700 -0.033 0.000 2.459 68 N HA -0.072 4.668 4.740 -0.000 0.000 0.181 68 N C 1.277 176.806 175.510 0.032 0.000 1.046 68 N CA 0.938 53.986 53.050 -0.004 0.000 0.904 68 N CB 0.335 38.817 38.487 -0.008 0.000 0.964 68 N HN 0.126 nan 8.380 nan 0.000 0.444 69 V N 0.614 120.557 119.914 0.049 0.000 3.506 69 V HA 0.020 4.140 4.120 -0.000 0.000 0.263 69 V C 0.739 176.954 176.094 0.202 0.000 1.203 69 V CA 0.399 62.788 62.300 0.147 0.000 1.133 69 V CB -0.215 31.716 31.823 0.180 0.000 0.802 69 V HN 0.113 nan 8.190 nan 0.000 0.459 70 K N 3.166 123.617 120.400 0.084 0.000 2.383 70 K HA 0.184 4.504 4.320 -0.000 0.000 0.286 70 K C -2.391 174.264 176.600 0.092 0.000 1.051 70 K CA -1.211 55.106 56.287 0.049 0.000 0.974 70 K CB 0.521 33.013 32.500 -0.013 0.000 0.968 70 K HN 0.220 nan 8.250 nan 0.000 0.475 71 P HA 0.172 nan 4.420 nan 0.000 0.286 71 P C -0.667 176.666 177.300 0.055 0.000 1.269 71 P CA -0.395 62.791 63.100 0.144 0.000 0.787 71 P CB 1.267 33.129 31.700 0.270 0.000 0.920 72 R N 1.873 122.396 120.500 0.038 0.000 2.312 72 R HA 0.322 4.662 4.340 -0.000 0.000 0.205 72 R C 0.573 176.875 176.300 0.002 0.000 0.904 72 R CA 0.461 56.566 56.100 0.010 0.000 1.052 72 R CB 0.159 30.461 30.300 0.004 0.000 1.014 72 R HN 0.491 nan 8.270 nan 0.000 0.503 73 M N 0.442 120.052 119.600 0.016 0.000 2.465 73 M HA 0.239 4.719 4.480 -0.000 0.000 0.284 73 M C -1.404 174.911 176.300 0.025 0.000 1.212 73 M CA -0.629 54.672 55.300 0.003 0.000 0.910 73 M CB 2.768 35.366 32.600 -0.003 0.000 1.725 73 M HN 0.014 nan 8.290 nan 0.000 0.477 74 E N 0.620 120.826 120.200 0.011 0.000 2.392 74 E HA 0.637 4.987 4.350 -0.000 0.000 0.279 74 E C -1.884 174.726 176.600 0.015 0.000 0.964 74 E CA -0.927 55.495 56.400 0.036 0.000 0.777 74 E CB 2.781 32.518 29.700 0.061 0.000 1.249 74 E HN 0.368 nan 8.360 nan 0.000 0.449 75 V N 2.086 122.024 119.914 0.039 0.000 2.407 75 V HA 0.495 4.615 4.120 -0.000 0.000 0.278 75 V C -0.677 175.463 176.094 0.077 0.000 1.037 75 V CA -0.275 62.056 62.300 0.050 0.000 0.900 75 V CB 0.958 32.816 31.823 0.058 0.000 0.983 75 V HN 0.644 nan 8.190 nan 0.000 0.459 76 R N 3.991 124.546 120.500 0.092 0.000 2.778 76 R HA 0.598 4.938 4.340 -0.000 0.000 0.277 76 R C -0.082 176.383 176.300 0.275 0.000 0.977 76 R CA -0.582 55.616 56.100 0.164 0.000 0.950 76 R CB 2.102 32.472 30.300 0.116 0.000 1.165 76 R HN 0.744 nan 8.270 nan 0.000 0.474 77 S N 1.050 116.913 115.700 0.271 0.000 2.634 77 S HA 0.399 4.869 4.470 -0.000 0.000 0.261 77 S C -0.232 174.525 174.600 0.263 0.000 1.271 77 S CA -0.400 57.942 58.200 0.236 0.000 0.985 77 S CB 0.656 63.944 63.200 0.146 0.000 0.968 77 S HN 0.539 nan 8.310 nan 0.000 0.568 78 R N 0.974 121.557 120.500 0.139 0.000 4.298 78 R HA 0.040 4.380 4.340 -0.000 0.000 0.306 78 R C -1.213 175.064 176.300 -0.039 0.000 0.944 78 R CA -0.316 55.791 56.100 0.012 0.000 1.258 78 R CB 0.438 30.781 30.300 0.072 0.000 1.313 78 R HN 0.756 nan 8.270 nan 0.000 0.502 79 R N 3.365 123.796 120.500 -0.114 0.000 2.489 79 R HA 0.259 4.599 4.340 -0.000 0.000 0.287 79 R C -0.911 175.255 176.300 -0.223 0.000 1.053 79 R CA 0.101 56.098 56.100 -0.171 0.000 1.036 79 R CB 0.969 31.183 30.300 -0.142 0.000 0.966 79 R HN 0.256 nan 8.270 nan 0.000 0.432 80 V N 4.599 124.322 119.914 -0.319 0.000 2.468 80 V HA 0.286 4.406 4.120 -0.000 0.000 0.256 80 V C 0.182 176.105 176.094 -0.284 0.000 0.998 80 V CA -0.209 61.905 62.300 -0.310 0.000 1.114 80 V CB 0.707 32.331 31.823 -0.331 0.000 1.378 80 V HN 1.114 nan 8.190 nan 0.000 0.573 81 G N 1.259 109.932 108.800 -0.212 0.000 2.345 81 G HA2 0.215 4.175 3.960 -0.000 0.000 0.205 81 G HA3 0.215 4.175 3.960 -0.000 0.000 0.205 81 G C 0.992 175.795 174.900 -0.163 0.000 0.534 81 G CA 0.592 45.599 45.100 -0.156 0.000 0.968 81 G HN 1.831 nan 8.290 nan 0.000 0.330 82 G N 0.062 108.775 108.800 -0.145 0.000 2.699 82 G HA2 0.518 4.478 3.960 -0.000 0.000 0.198 82 G HA3 0.518 4.478 3.960 -0.000 0.000 0.198 82 G C 0.570 175.394 174.900 -0.126 0.000 1.033 82 G CA 1.300 46.332 45.100 -0.114 0.000 0.728 82 G HN 2.977 nan 8.290 nan 0.000 0.484 83 A N -0.930 121.758 122.820 -0.221 0.000 2.429 83 A HA 0.582 4.902 4.320 -0.000 0.000 0.295 83 A C -1.757 175.664 177.584 -0.270 0.000 1.032 83 A CA -0.066 51.865 52.037 -0.176 0.000 0.572 83 A CB -0.317 18.636 19.000 -0.078 0.000 1.487 83 A HN 0.654 nan 8.150 nan 0.000 0.632 84 N N 0.610 119.231 118.700 -0.131 0.000 2.408 84 N HA 0.488 5.228 4.740 -0.000 0.000 0.280 84 N C -1.727 173.844 175.510 0.101 0.000 1.002 84 N CA 0.171 53.181 53.050 -0.067 0.000 0.907 84 N CB 1.094 39.592 38.487 0.017 0.000 1.161 84 N HN 0.549 nan 8.380 nan 0.000 0.488 85 Y N 0.992 121.305 120.300 0.022 0.000 2.342 85 Y HA 0.135 4.685 4.550 -0.000 0.000 0.338 85 Y C 0.576 176.555 175.900 0.132 0.000 0.965 85 Y CA -1.137 56.951 58.100 -0.020 0.000 1.159 85 Y CB 1.328 39.608 38.460 -0.300 0.000 1.157 85 Y HN 0.154 nan 8.280 nan 0.000 0.486 86 Q N 3.662 123.684 119.800 0.370 0.000 2.257 86 Q HA 0.076 4.416 4.340 -0.000 0.000 0.273 86 Q C -0.514 175.655 176.000 0.281 0.000 1.153 86 Q CA 0.043 56.009 55.803 0.272 0.000 0.922 86 Q CB 0.577 29.431 28.738 0.195 0.000 1.242 86 Q HN 0.421 nan 8.270 nan 0.000 0.409 87 V N 6.962 127.032 119.914 0.259 0.000 2.383 87 V HA 0.289 4.409 4.120 -0.000 0.000 0.275 87 V C -1.782 174.375 176.094 0.104 0.000 1.036 87 V CA -1.582 60.844 62.300 0.210 0.000 0.889 87 V CB 1.315 33.333 31.823 0.326 0.000 0.985 87 V HN 0.592 nan 8.190 nan 0.000 0.459 88 P HA 0.524 nan 4.420 nan 0.000 0.276 88 P C -0.899 176.383 177.300 -0.031 0.000 1.244 88 P CA -0.408 62.694 63.100 0.003 0.000 0.801 88 P CB 1.431 33.126 31.700 -0.009 0.000 1.006 89 M N -2.122 117.441 119.600 -0.061 0.000 2.822 89 M HA 0.349 4.829 4.480 -0.000 0.000 0.275 89 M C -1.079 175.165 176.300 -0.093 0.000 1.084 89 M CA -0.926 54.313 55.300 -0.101 0.000 0.814 89 M CB 1.420 33.892 32.600 -0.214 0.000 1.693 89 M HN 0.086 nan 8.290 nan 0.000 0.531 90 E N 1.262 121.410 120.200 -0.087 0.000 2.437 90 E HA 0.309 4.659 4.350 -0.000 0.000 0.263 90 E C -0.854 175.697 176.600 -0.083 0.000 1.030 90 E CA -0.024 56.334 56.400 -0.068 0.000 0.934 90 E CB 1.312 30.977 29.700 -0.059 0.000 0.943 90 E HN 0.423 nan 8.360 nan 0.000 0.444 91 V N 2.604 122.483 119.914 -0.058 0.000 2.398 91 V HA 0.076 4.196 4.120 -0.000 0.000 0.286 91 V C 0.423 176.481 176.094 -0.060 0.000 1.026 91 V CA -0.704 61.559 62.300 -0.061 0.000 0.868 91 V CB 1.425 33.222 31.823 -0.043 0.000 0.982 91 V HN 0.779 nan 8.190 nan 0.000 0.443 92 S N 6.540 122.201 115.700 -0.065 0.000 2.568 92 S HA 0.159 4.629 4.470 -0.000 0.000 0.282 92 S C -0.965 173.603 174.600 -0.053 0.000 1.338 92 S CA -0.537 57.630 58.200 -0.055 0.000 1.045 92 S CB 0.710 63.879 63.200 -0.051 0.000 0.873 92 S HN 0.668 nan 8.310 nan 0.000 0.516 93 P HA -0.210 nan 4.420 nan 0.000 0.217 93 P C 1.405 178.674 177.300 -0.051 0.000 1.148 93 P CA 1.281 64.356 63.100 -0.042 0.000 0.828 93 P CB 0.051 31.732 31.700 -0.032 0.000 0.783 94 R N 0.069 120.539 120.500 -0.050 0.000 2.075 94 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 94 R C 2.652 178.905 176.300 -0.078 0.000 1.114 94 R CA 0.749 56.816 56.100 -0.055 0.000 0.972 94 R CB -0.298 29.976 30.300 -0.043 0.000 0.869 94 R HN -0.028 nan 8.270 nan 0.000 0.437 95 R N 0.508 120.957 120.500 -0.085 0.000 2.120 95 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 95 R C 2.183 178.382 176.300 -0.169 0.000 1.123 95 R CA 1.624 57.653 56.100 -0.119 0.000 0.975 95 R CB 0.006 30.245 30.300 -0.102 0.000 0.866 95 R HN 0.369 nan 8.270 nan 0.000 0.446 96 Q N 0.015 119.734 119.800 -0.134 0.000 2.045 96 Q HA -0.291 4.049 4.340 -0.000 0.000 0.206 96 Q C 2.172 178.069 176.000 -0.172 0.000 0.991 96 Q CA 2.171 57.887 55.803 -0.146 0.000 0.851 96 Q CB -0.156 28.531 28.738 -0.086 0.000 0.911 96 Q HN 0.462 nan 8.270 nan 0.000 0.418 97 Q N 0.140 119.863 119.800 -0.127 0.000 2.050 97 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 97 Q C 2.135 178.051 176.000 -0.141 0.000 0.980 97 Q CA 1.736 57.471 55.803 -0.114 0.000 0.840 97 Q CB 0.041 28.734 28.738 -0.074 0.000 0.898 97 Q HN 0.223 nan 8.270 nan 0.000 0.424 98 S N 0.738 116.346 115.700 -0.153 0.000 2.370 98 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 98 S C 1.884 176.309 174.600 -0.292 0.000 1.033 98 S CA 1.187 59.285 58.200 -0.169 0.000 1.011 98 S CB -0.271 62.842 63.200 -0.145 0.000 0.852 98 S HN 0.345 nan 8.310 nan 0.000 0.457 99 L N 0.957 121.906 121.223 -0.456 0.000 2.005 99 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 99 L C 2.841 179.139 176.870 -0.954 0.000 1.072 99 L CA 1.170 55.436 54.840 -0.957 0.000 0.744 99 L CB -0.808 40.534 42.059 -1.195 0.000 0.895 99 L HN 0.328 nan 8.230 nan 0.000 0.433 100 A N 0.518 123.047 122.820 -0.486 0.000 1.869 100 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 100 A C 2.201 179.787 177.584 0.003 0.000 1.203 100 A CA 1.950 53.911 52.037 -0.127 0.000 0.638 100 A CB -0.978 17.973 19.000 -0.082 0.000 0.831 100 A HN 0.386 nan 8.150 nan 0.000 0.450 101 L N -1.367 119.851 121.223 -0.010 0.000 2.017 101 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 101 L C 2.813 179.747 176.870 0.106 0.000 1.073 101 L CA 1.867 56.802 54.840 0.159 0.000 0.745 101 L CB -0.697 41.465 42.059 0.172 0.000 0.894 101 L HN 0.501 nan 8.230 nan 0.000 0.432 102 R N -0.142 120.332 120.500 -0.043 0.000 2.091 102 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 102 R C 2.264 178.655 176.300 0.152 0.000 1.136 102 R CA 1.920 58.005 56.100 -0.025 0.000 0.959 102 R CB -0.232 29.991 30.300 -0.129 0.000 0.856 102 R HN 0.327 nan 8.270 nan 0.000 0.437 103 W N 0.950 122.275 121.300 0.041 0.000 2.358 103 W HA -0.098 4.562 4.660 -0.000 0.000 0.303 103 W C 2.046 178.606 176.519 0.070 0.000 1.208 103 W CA 0.583 57.953 57.345 0.042 0.000 1.274 103 W CB -0.964 28.515 29.460 0.031 0.000 1.138 103 W HN 0.159 nan 8.180 nan 0.000 0.515 104 L N -0.366 121.067 121.223 0.350 0.000 1.970 104 L HA -0.259 4.080 4.340 -0.000 0.000 0.212 104 L C 2.332 179.359 176.870 0.262 0.000 1.071 104 L CA 1.368 56.402 54.840 0.323 0.000 0.751 104 L CB -1.521 40.813 42.059 0.458 0.000 0.889 104 L HN -0.255 nan 8.230 nan 0.000 0.432 105 V N -0.530 119.494 119.914 0.183 0.000 2.380 105 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 105 V C 2.450 178.584 176.094 0.067 0.000 1.063 105 V CA 1.775 64.097 62.300 0.037 0.000 1.055 105 V CB -0.708 31.040 31.823 -0.125 0.000 0.657 105 V HN 0.501 nan 8.190 nan 0.000 0.455 106 Q N -0.277 119.588 119.800 0.108 0.000 2.016 106 Q HA -0.139 4.201 4.340 -0.000 0.000 0.200 106 Q C 2.498 178.545 176.000 0.079 0.000 0.978 106 Q CA 1.791 57.652 55.803 0.097 0.000 0.833 106 Q CB -0.408 28.417 28.738 0.144 0.000 0.895 106 Q HN 0.672 nan 8.270 nan 0.000 0.427 107 A N 1.140 124.017 122.820 0.095 0.000 1.877 107 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 107 A C 2.325 179.954 177.584 0.075 0.000 1.186 107 A CA 1.608 53.685 52.037 0.067 0.000 0.620 107 A CB -1.013 18.029 19.000 0.069 0.000 0.822 107 A HN 0.413 nan 8.150 nan 0.000 0.443 108 A N 0.373 123.256 122.820 0.106 0.000 1.884 108 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 108 A C 1.855 179.479 177.584 0.067 0.000 1.197 108 A CA 1.940 54.040 52.037 0.105 0.000 0.637 108 A CB -0.833 18.251 19.000 0.141 0.000 0.827 108 A HN 0.571 nan 8.150 nan 0.000 0.450 109 N N -0.514 118.217 118.700 0.052 0.000 2.575 109 N HA -0.054 4.686 4.740 -0.000 0.000 0.192 109 N C 1.125 176.652 175.510 0.028 0.000 1.200 109 N CA 0.459 53.528 53.050 0.032 0.000 0.897 109 N CB 0.055 38.555 38.487 0.020 0.000 0.990 109 N HN 0.503 nan 8.380 nan 0.000 0.449 110 Q N -0.048 119.772 119.800 0.033 0.000 2.378 110 Q HA 0.151 4.491 4.340 -0.000 0.000 0.216 110 Q C 0.426 176.442 176.000 0.028 0.000 0.892 110 Q CA 0.032 55.850 55.803 0.025 0.000 0.931 110 Q CB 0.662 29.412 28.738 0.020 0.000 1.086 110 Q HN 0.291 nan 8.270 nan 0.000 0.528 111 R N 1.544 122.067 120.500 0.038 0.000 2.784 111 R HA 0.003 4.343 4.340 -0.000 0.000 0.266 111 R C -1.270 175.051 176.300 0.035 0.000 1.044 111 R CA -0.796 55.331 56.100 0.044 0.000 1.151 111 R CB 0.192 30.529 30.300 0.063 0.000 1.037 111 R HN 0.006 nan 8.270 nan 0.000 0.478 112 P HA -0.053 nan 4.420 nan 0.000 0.226 112 P C -0.696 176.622 177.300 0.030 0.000 1.161 112 P CA 0.616 63.734 63.100 0.032 0.000 0.804 112 P CB 0.184 31.905 31.700 0.034 0.000 0.829 113 E N 1.180 121.402 120.200 0.038 0.000 2.900 113 E HA -0.159 4.191 4.350 -0.000 0.000 0.259 113 E C 0.916 177.515 176.600 -0.001 0.000 0.918 113 E CA 0.330 56.739 56.400 0.015 0.000 0.960 113 E CB 0.522 30.201 29.700 -0.034 0.000 0.908 113 E HN 0.105 nan 8.360 nan 0.000 0.511 114 R N 1.870 122.369 120.500 -0.001 0.000 2.115 114 R HA -0.111 4.229 4.340 -0.000 0.000 0.230 114 R C 0.819 177.114 176.300 -0.009 0.000 1.111 114 R CA 1.283 57.382 56.100 -0.002 0.000 0.976 114 R CB 0.180 30.481 30.300 0.002 0.000 0.870 114 R HN 0.601 nan 8.270 nan 0.000 0.445 115 R N -1.681 118.806 120.500 -0.021 0.000 2.599 115 R HA 0.551 4.891 4.340 -0.000 0.000 0.295 115 R C 0.550 176.833 176.300 -0.029 0.000 0.963 115 R CA 0.042 56.130 56.100 -0.020 0.000 0.883 115 R CB 1.461 31.750 30.300 -0.018 0.000 1.171 115 R HN -0.067 nan 8.270 nan 0.000 0.450 116 A N 3.542 126.353 122.820 -0.015 0.000 1.883 116 A HA -0.388 3.932 4.320 -0.000 0.000 0.226 116 A C 2.285 179.864 177.584 -0.009 0.000 1.512 116 A CA 3.125 55.158 52.037 -0.007 0.000 0.738 116 A CB -1.574 17.426 19.000 -0.001 0.000 0.848 116 A HN 1.073 nan 8.150 nan 0.000 0.477 117 A N -1.499 121.316 122.820 -0.008 0.000 1.958 117 A HA -0.075 4.245 4.320 -0.000 0.000 0.221 117 A C 2.265 179.816 177.584 -0.054 0.000 1.178 117 A CA 2.396 54.427 52.037 -0.010 0.000 0.642 117 A CB -1.131 17.863 19.000 -0.010 0.000 0.816 117 A HN 0.697 nan 8.150 nan 0.000 0.453 118 V N -0.650 119.199 119.914 -0.108 0.000 2.295 118 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 118 V C 2.598 178.509 176.094 -0.304 0.000 1.049 118 V CA 2.366 64.507 62.300 -0.266 0.000 1.024 118 V CB -0.798 30.860 31.823 -0.275 0.000 0.648 118 V HN 0.552 nan 8.190 nan 0.000 0.447 119 R N -0.471 119.947 120.500 -0.137 0.000 2.080 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.236 119 R C 2.104 178.432 176.300 0.046 0.000 1.137 119 R CA 1.889 57.967 56.100 -0.037 0.000 0.943 119 R CB -0.517 29.786 30.300 0.005 0.000 0.846 119 R HN 0.415 nan 8.270 nan 0.000 0.431 120 I N 0.421 121.039 120.570 0.080 0.000 2.226 120 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 120 I C 2.363 178.586 176.117 0.177 0.000 1.100 120 I CA 1.577 62.995 61.300 0.196 0.000 1.374 120 I CB -0.613 37.550 38.000 0.273 0.000 1.057 120 I HN 0.203 nan 8.210 nan 0.000 0.413 121 A N -0.079 122.791 122.820 0.084 0.000 1.851 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 121 A C 2.287 179.980 177.584 0.183 0.000 1.195 121 A CA 2.088 54.175 52.037 0.084 0.000 0.622 121 A CB -1.364 17.644 19.000 0.014 0.000 0.831 121 A HN 0.556 nan 8.150 nan 0.000 0.444 122 H N -1.767 117.337 119.070 0.056 0.000 2.387 122 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 122 H C 2.244 177.605 175.328 0.056 0.000 1.090 122 H CA 1.220 57.296 56.048 0.047 0.000 1.332 122 H CB 0.165 29.950 29.762 0.039 0.000 1.386 122 H HN 0.593 nan 8.280 nan 0.000 0.516 123 E N 0.956 121.277 120.200 0.202 0.000 2.072 123 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 123 E C 2.171 178.852 176.600 0.134 0.000 0.985 123 E CA 0.405 56.897 56.400 0.154 0.000 0.801 123 E CB -0.137 29.662 29.700 0.164 0.000 0.750 123 E HN 0.240 nan 8.360 nan 0.000 0.452 124 L N 0.096 121.409 121.223 0.151 0.000 1.971 124 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 124 L C 2.412 179.327 176.870 0.074 0.000 1.072 124 L CA 1.980 56.888 54.840 0.112 0.000 0.758 124 L CB -1.087 41.053 42.059 0.135 0.000 0.889 124 L HN 0.392 nan 8.230 nan 0.000 0.433 125 M N -0.862 118.790 119.600 0.086 0.000 2.126 125 M HA -0.254 4.226 4.480 -0.000 0.000 0.259 125 M C 1.937 178.257 176.300 0.033 0.000 1.073 125 M CA 1.829 57.161 55.300 0.054 0.000 1.103 125 M CB -0.766 31.867 32.600 0.056 0.000 1.284 125 M HN 0.203 nan 8.290 nan 0.000 0.420 126 D N 0.418 120.840 120.400 0.038 0.000 2.172 126 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 126 D C 1.893 178.205 176.300 0.020 0.000 0.999 126 D CA 1.824 55.837 54.000 0.021 0.000 0.856 126 D CB -0.066 40.752 40.800 0.029 0.000 0.934 126 D HN 0.402 nan 8.370 nan 0.000 0.453 127 A N 1.156 123.995 122.820 0.031 0.000 1.873 127 A HA -0.050 4.270 4.320 -0.000 0.000 0.215 127 A C 2.400 179.985 177.584 0.002 0.000 1.186 127 A CA 2.245 54.294 52.037 0.020 0.000 0.616 127 A CB -0.793 18.223 19.000 0.028 0.000 0.823 127 A HN 0.241 nan 8.150 nan 0.000 0.442 128 A N 0.654 123.473 122.820 -0.002 0.000 2.042 128 A HA -0.203 4.117 4.320 -0.000 0.000 0.222 128 A C 1.700 179.279 177.584 -0.008 0.000 1.167 128 A CA 1.816 53.846 52.037 -0.012 0.000 0.649 128 A CB -0.625 18.373 19.000 -0.004 0.000 0.809 128 A HN 0.817 nan 8.150 nan 0.000 0.457 129 E N -2.160 118.037 120.200 -0.004 0.000 2.499 129 E HA 0.426 4.776 4.350 -0.000 0.000 0.199 129 E C 0.776 177.373 176.600 -0.006 0.000 1.016 129 E CA 0.267 56.663 56.400 -0.005 0.000 0.933 129 E CB -0.239 29.458 29.700 -0.006 0.000 1.050 129 E HN 0.764 nan 8.360 nan 0.000 0.462 130 G N 1.733 110.530 108.800 -0.005 0.000 2.141 130 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.231 130 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.231 130 G C -0.064 174.832 174.900 -0.006 0.000 0.984 130 G CA 0.377 45.474 45.100 -0.006 0.000 0.660 130 G HN 0.460 nan 8.290 nan 0.000 0.525 131 K N -0.973 119.425 120.400 -0.003 0.000 2.439 131 K HA 0.861 5.181 4.320 -0.000 0.000 0.260 131 K C 0.259 176.861 176.600 0.004 0.000 1.032 131 K CA -0.701 55.583 56.287 -0.004 0.000 0.882 131 K CB 2.098 34.593 32.500 -0.007 0.000 1.420 131 K HN 1.776 nan 8.250 nan 0.000 0.455 132 G N -0.916 107.885 108.800 0.001 0.000 2.617 132 G HA2 0.087 4.047 3.960 -0.000 0.000 0.686 132 G HA3 0.087 4.047 3.960 -0.000 0.000 0.686 132 G C 0.559 175.459 174.900 0.000 0.000 1.214 132 G CA -0.295 44.812 45.100 0.012 0.000 0.796 132 G HN 0.890 nan 8.290 nan 0.000 0.654 133 G N 0.537 109.339 108.800 0.004 0.000 2.624 133 G HA2 0.073 4.033 3.960 -0.000 0.000 0.221 133 G HA3 0.073 4.033 3.960 -0.000 0.000 0.221 133 G C 2.210 177.081 174.900 -0.048 0.000 1.169 133 G CA 3.491 48.578 45.100 -0.020 0.000 0.771 133 G HN 2.201 nan 8.290 nan 0.000 0.598 134 A N -0.135 122.686 122.820 0.002 0.000 1.859 134 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 134 A C 2.648 180.213 177.584 -0.031 0.000 1.198 134 A CA 2.439 54.487 52.037 0.019 0.000 0.629 134 A CB -1.017 18.061 19.000 0.131 0.000 0.830 134 A HN 0.448 nan 8.150 nan 0.000 0.446 135 V N 0.488 120.402 119.914 0.000 0.000 2.380 135 V HA -0.270 3.850 4.120 -0.000 0.000 0.251 135 V C 2.664 178.720 176.094 -0.064 0.000 1.063 135 V CA 2.343 64.635 62.300 -0.012 0.000 1.055 135 V CB -0.688 31.133 31.823 -0.002 0.000 0.657 135 V HN 0.492 nan 8.190 nan 0.000 0.455 136 K N 0.448 120.799 120.400 -0.082 0.000 1.991 136 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 136 K C 2.250 178.745 176.600 -0.174 0.000 1.049 136 K CA 1.573 57.798 56.287 -0.103 0.000 0.932 136 K CB -0.538 31.908 32.500 -0.091 0.000 0.717 136 K HN 0.209 nan 8.250 nan 0.000 0.441 137 K N 1.589 121.821 120.400 -0.280 0.000 2.034 137 K HA -0.192 4.128 4.320 -0.000 0.000 0.214 137 K C 1.954 178.238 176.600 -0.525 0.000 1.051 137 K CA 1.509 57.492 56.287 -0.507 0.000 0.931 137 K CB -0.462 31.506 32.500 -0.888 0.000 0.715 137 K HN 0.091 nan 8.250 nan 0.000 0.446 138 K N 1.427 121.571 120.400 -0.427 0.000 2.113 138 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 138 K C 1.602 178.159 176.600 -0.072 0.000 1.047 138 K CA 1.773 57.975 56.287 -0.141 0.000 0.928 138 K CB -0.010 32.538 32.500 0.079 0.000 0.716 138 K HN 0.343 nan 8.250 nan 0.000 0.446 139 E N -0.197 119.948 120.200 -0.092 0.000 2.230 139 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 139 E C 1.491 178.050 176.600 -0.069 0.000 0.987 139 E CA 0.810 57.175 56.400 -0.058 0.000 0.841 139 E CB 0.027 29.697 29.700 -0.050 0.000 0.783 139 E HN 0.348 nan 8.360 nan 0.000 0.481 140 D N 0.379 120.714 120.400 -0.109 0.000 2.144 140 D HA -0.111 4.529 4.640 -0.000 0.000 0.200 140 D C 1.929 178.185 176.300 -0.073 0.000 0.978 140 D CA 0.657 54.600 54.000 -0.095 0.000 0.833 140 D CB 0.112 40.837 40.800 -0.124 0.000 0.961 140 D HN -0.059 nan 8.370 nan 0.000 0.470 141 V N 0.896 120.759 119.914 -0.086 0.000 2.223 141 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 141 V C 2.186 178.284 176.094 0.006 0.000 1.045 141 V CA 1.668 63.957 62.300 -0.018 0.000 1.000 141 V CB -0.498 31.352 31.823 0.044 0.000 0.635 141 V HN 0.211 nan 8.190 nan 0.000 0.445 142 E N -0.301 119.905 120.200 0.010 0.000 2.171 142 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 142 E C 2.421 179.015 176.600 -0.010 0.000 0.997 142 E CA 1.364 57.770 56.400 0.009 0.000 0.810 142 E CB -0.207 29.499 29.700 0.010 0.000 0.738 142 E HN 0.404 nan 8.360 nan 0.000 0.467 143 R N 0.030 120.517 120.500 -0.022 0.000 2.115 143 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 143 R C 2.308 178.590 176.300 -0.029 0.000 1.100 143 R CA 0.646 56.729 56.100 -0.029 0.000 0.980 143 R CB 0.078 30.357 30.300 -0.035 0.000 0.875 143 R HN 0.127 nan 8.270 nan 0.000 0.445 144 M N 0.766 120.353 119.600 -0.023 0.000 2.065 144 M HA -0.048 4.432 4.480 -0.000 0.000 0.259 144 M C 1.258 177.546 176.300 -0.021 0.000 1.071 144 M CA 1.242 56.531 55.300 -0.017 0.000 1.109 144 M CB -0.966 31.634 32.600 -0.000 0.000 1.313 144 M HN 0.094 nan 8.290 nan 0.000 0.408 145 A N 0.031 122.844 122.820 -0.011 0.000 2.386 145 A HA 0.139 4.459 4.320 -0.000 0.000 0.246 145 A C 1.241 178.805 177.584 -0.032 0.000 1.089 145 A CA 0.277 52.303 52.037 -0.017 0.000 0.790 145 A CB 0.295 19.292 19.000 -0.006 0.000 1.042 145 A HN 0.620 nan 8.150 nan 0.000 0.497 146 E N -1.736 118.439 120.200 -0.042 0.000 4.250 146 E HA -0.287 4.063 4.350 -0.000 0.000 0.325 146 E C 1.000 177.559 176.600 -0.068 0.000 0.640 146 E CA 1.985 58.356 56.400 -0.048 0.000 1.343 146 E CB -1.655 28.024 29.700 -0.034 0.000 1.759 146 E HN 1.280 nan 8.360 nan 0.000 0.401 147 A N -0.099 122.677 122.820 -0.075 0.000 2.308 147 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 147 A C 1.123 178.617 177.584 -0.151 0.000 1.216 147 A CA 0.430 52.412 52.037 -0.093 0.000 0.864 147 A CB 0.153 19.111 19.000 -0.070 0.000 0.902 147 A HN 0.191 nan 8.150 nan 0.000 0.499 148 N N -0.234 118.365 118.700 -0.170 0.000 2.433 148 N HA 0.094 4.834 4.740 -0.000 0.000 0.270 148 N C 0.519 175.864 175.510 -0.276 0.000 1.354 148 N CA -0.238 52.630 53.050 -0.302 0.000 0.889 148 N CB 0.366 38.725 38.487 -0.214 0.000 1.285 148 N HN 0.204 nan 8.380 nan 0.000 0.503 149 R N 0.802 121.191 120.500 -0.185 0.000 2.170 149 R HA -0.052 4.288 4.340 -0.000 0.000 0.242 149 R C 1.713 177.945 176.300 -0.113 0.000 1.145 149 R CA 0.717 56.750 56.100 -0.112 0.000 0.984 149 R CB -0.454 29.797 30.300 -0.082 0.000 0.869 149 R HN 0.214 nan 8.270 nan 0.000 0.455 150 A N -0.140 122.534 122.820 -0.242 0.000 2.125 150 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 150 A C 1.114 178.739 177.584 0.068 0.000 1.156 150 A CA 0.838 52.767 52.037 -0.179 0.000 0.671 150 A CB -0.398 18.392 19.000 -0.349 0.000 0.794 150 A HN 0.460 nan 8.150 nan 0.000 0.459 151 Y N -1.850 118.334 120.300 -0.193 0.000 2.681 151 Y HA 0.371 4.921 4.550 -0.000 0.000 0.267 151 Y C 2.054 177.749 175.900 -0.342 0.000 1.166 151 Y CA -0.237 57.550 58.100 -0.522 0.000 1.209 151 Y CB 0.243 38.342 38.460 -0.601 0.000 1.161 151 Y HN 0.313 nan 8.280 nan 0.000 0.534 152 A N 0.277 123.152 122.820 0.092 0.000 2.015 152 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 152 A C 1.657 179.365 177.584 0.206 0.000 1.163 152 A CA 1.259 53.364 52.037 0.114 0.000 0.646 152 A CB -0.745 18.312 19.000 0.094 0.000 0.806 152 A HN 0.611 nan 8.150 nan 0.000 0.448 153 H N -2.490 116.665 119.070 0.141 0.000 2.572 153 H HA 0.069 4.625 4.556 -0.000 0.000 0.278 153 H C -0.049 175.590 175.328 0.519 0.000 1.050 153 H CA 0.042 56.248 56.048 0.264 0.000 1.168 153 H CB -1.061 28.843 29.762 0.236 0.000 1.316 153 H HN 0.713 nan 8.280 nan 0.000 0.610 154 Y N 0.780 121.069 120.300 -0.017 0.000 2.720 154 Y HA 0.131 4.681 4.550 -0.000 0.000 0.277 154 Y C 1.755 177.763 175.900 0.180 0.000 1.144 154 Y CA -0.924 57.202 58.100 0.043 0.000 1.221 154 Y CB 0.379 38.865 38.460 0.044 0.000 1.163 154 Y HN 0.083 nan 8.280 nan 0.000 0.537 155 R N 1.431 122.107 120.500 0.293 0.000 2.487 155 R HA -0.320 4.020 4.340 -0.000 0.000 0.192 155 R C 0.217 176.664 176.300 0.245 0.000 0.995 155 R CA 2.465 58.686 56.100 0.201 0.000 0.645 155 R CB -0.975 29.421 30.300 0.161 0.000 0.840 155 R HN 0.476 nan 8.270 nan 0.000 0.351 156 W N 0.000 121.337 121.300 0.061 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.041 0.000 1.226 156 W CB 0.000 29.484 29.460 0.040 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535