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 2vqf_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 0.000 177.593 177.584 0.014 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.010 19.000 0.016 0.000 0.831 3 R N -0.251 120.255 120.500 0.011 0.000 2.173 3 R HA 0.144 4.484 4.340 -0.000 0.000 0.208 3 R C 2.041 178.346 176.300 0.009 0.000 1.035 3 R CA 1.250 57.356 56.100 0.010 0.000 1.004 3 R CB 0.059 30.363 30.300 0.007 0.000 0.917 3 R HN 0.569 nan 8.270 nan 0.000 0.462 4 R N -0.381 120.123 120.500 0.007 0.000 2.087 4 R HA 0.097 4.437 4.340 -0.000 0.000 0.216 4 R C 0.632 176.936 176.300 0.007 0.000 1.114 4 R CA 0.362 56.466 56.100 0.006 0.000 1.002 4 R CB 0.371 30.673 30.300 0.005 0.000 0.903 4 R HN -0.091 nan 8.270 nan 0.000 0.445 5 R N -0.401 120.103 120.500 0.007 0.000 2.919 5 R HA 0.271 4.611 4.340 -0.000 0.000 0.260 5 R C 0.034 176.339 176.300 0.009 0.000 1.067 5 R CA -0.679 55.425 56.100 0.007 0.000 1.003 5 R CB 1.202 31.505 30.300 0.005 0.000 1.192 5 R HN -0.077 nan 8.270 nan 0.000 0.488 6 R N 1.400 121.905 120.500 0.008 0.000 2.404 6 R HA 0.145 4.485 4.340 -0.000 0.000 0.236 6 R C -0.608 175.695 176.300 0.005 0.000 1.044 6 R CA 0.761 56.865 56.100 0.008 0.000 1.133 6 R CB -0.424 29.880 30.300 0.007 0.000 1.142 6 R HN 0.739 nan 8.270 nan 0.000 0.512 7 A N 2.435 125.258 122.820 0.004 0.000 1.613 7 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 7 A C -0.041 177.543 177.584 -0.000 0.000 1.219 7 A CA 0.976 53.014 52.037 0.002 0.000 0.709 7 A CB -0.860 18.141 19.000 0.002 0.000 1.177 7 A HN 0.677 nan 8.150 nan 0.000 0.230 8 E N 0.829 121.028 120.200 -0.000 0.000 2.438 8 E HA 0.383 4.733 4.350 -0.000 0.000 0.261 8 E C 0.153 176.751 176.600 -0.004 0.000 1.103 8 E CA -0.256 56.143 56.400 -0.002 0.000 0.959 8 E CB 0.266 29.965 29.700 -0.001 0.000 0.958 8 E HN 0.647 nan 8.360 nan 0.000 0.447 9 V N 2.041 121.952 119.914 -0.005 0.000 2.546 9 V HA 0.178 4.298 4.120 -0.000 0.000 0.284 9 V C 0.712 176.802 176.094 -0.006 0.000 1.050 9 V CA -0.599 61.696 62.300 -0.008 0.000 0.981 9 V CB 0.788 32.605 31.823 -0.010 0.000 0.990 9 V HN 0.545 nan 8.190 nan 0.000 0.474 10 R N 3.276 123.771 120.500 -0.008 0.000 2.537 10 R HA 0.175 4.515 4.340 -0.000 0.000 0.280 10 R C -0.305 175.992 176.300 -0.005 0.000 1.058 10 R CA -0.295 55.801 56.100 -0.006 0.000 1.057 10 R CB 0.323 30.618 30.300 -0.008 0.000 0.973 10 R HN 0.601 nan 8.270 nan 0.000 0.438 11 Q N 3.246 123.046 119.800 -0.002 0.000 2.296 11 Q HA 0.224 4.564 4.340 -0.000 0.000 0.257 11 Q C -0.591 175.410 176.000 0.002 0.000 0.942 11 Q CA -0.598 55.206 55.803 0.001 0.000 0.939 11 Q CB 1.393 30.133 28.738 0.003 0.000 1.198 11 Q HN 0.304 nan 8.270 nan 0.000 0.429 12 L N 2.080 123.305 121.223 0.003 0.000 2.334 12 L HA 0.187 4.527 4.340 -0.000 0.000 0.277 12 L C 0.648 177.524 176.870 0.011 0.000 1.075 12 L CA -0.502 54.340 54.840 0.004 0.000 0.804 12 L CB 0.435 42.493 42.059 -0.000 0.000 1.174 12 L HN 0.256 nan 8.230 nan 0.000 0.438 13 Q N 4.424 124.231 119.800 0.011 0.000 2.244 13 Q HA 0.110 4.450 4.340 -0.000 0.000 0.276 13 Q C -2.061 173.956 176.000 0.028 0.000 1.122 13 Q CA -1.495 54.320 55.803 0.019 0.000 0.920 13 Q CB 0.007 28.756 28.738 0.019 0.000 1.186 13 Q HN 0.329 nan 8.270 nan 0.000 0.393 14 P HA -0.180 nan 4.420 nan 0.000 0.267 14 P C -0.038 177.301 177.300 0.066 0.000 1.195 14 P CA -0.090 63.039 63.100 0.049 0.000 0.773 14 P CB 0.632 32.361 31.700 0.047 0.000 0.837 15 D N 1.517 121.972 120.400 0.092 0.000 2.571 15 D HA -0.077 4.563 4.640 -0.000 0.000 0.231 15 D C 0.770 177.158 176.300 0.146 0.000 1.133 15 D CA 0.150 54.236 54.000 0.144 0.000 0.862 15 D CB 0.304 41.233 40.800 0.215 0.000 1.179 15 D HN 0.103 nan 8.370 nan 0.000 0.474 16 L N 4.244 125.571 121.223 0.172 0.000 2.718 16 L HA 0.087 4.427 4.340 -0.000 0.000 0.242 16 L C 0.780 177.711 176.870 0.102 0.000 1.203 16 L CA 0.218 55.133 54.840 0.126 0.000 1.011 16 L CB -1.064 41.072 42.059 0.129 0.000 1.250 16 L HN 0.367 nan 8.230 nan 0.000 0.437 17 V N -2.933 117.058 119.914 0.127 0.000 5.811 17 V HA -0.029 4.091 4.120 -0.000 0.000 0.099 17 V C 1.153 177.230 176.094 -0.028 0.000 1.053 17 V CA -0.203 62.093 62.300 -0.007 0.000 1.006 17 V CB -0.271 31.509 31.823 -0.071 0.000 1.481 17 V HN -0.037 nan 8.190 nan 0.000 0.656 18 Y N 2.506 122.851 120.300 0.074 0.000 2.632 18 Y HA 0.310 4.860 4.550 -0.000 0.000 0.301 18 Y C 2.063 178.001 175.900 0.064 0.000 1.172 18 Y CA 1.073 59.216 58.100 0.072 0.000 1.328 18 Y CB -0.688 37.841 38.460 0.114 0.000 1.016 18 Y HN 0.610 nan 8.280 nan 0.000 0.529 19 G N 0.223 109.137 108.800 0.191 0.000 2.216 19 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.269 19 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.269 19 G C 0.062 175.036 174.900 0.123 0.000 0.981 19 G CA 0.677 45.851 45.100 0.123 0.000 0.658 19 G HN 0.456 nan 8.290 nan 0.000 0.539 20 D N -0.399 120.099 120.400 0.163 0.000 2.345 20 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 20 D C 1.850 178.201 176.300 0.085 0.000 1.108 20 D CA 0.300 54.374 54.000 0.123 0.000 0.894 20 D CB 1.434 42.321 40.800 0.145 0.000 1.203 20 D HN 0.544 nan 8.370 nan 0.000 0.430 21 V N 2.590 122.543 119.914 0.065 0.000 2.488 21 V HA -0.059 4.061 4.120 -0.000 0.000 0.246 21 V C 2.082 178.200 176.094 0.040 0.000 1.046 21 V CA 0.835 63.161 62.300 0.043 0.000 1.053 21 V CB -0.874 30.970 31.823 0.035 0.000 0.679 21 V HN 0.556 nan 8.190 nan 0.000 0.458 22 L N 0.419 121.683 121.223 0.068 0.000 2.265 22 L HA -0.009 4.331 4.340 -0.000 0.000 0.215 22 L C 2.301 179.242 176.870 0.119 0.000 1.117 22 L CA 1.768 56.672 54.840 0.107 0.000 0.782 22 L CB -0.640 41.508 42.059 0.147 0.000 0.914 22 L HN 0.192 nan 8.230 nan 0.000 0.441 23 V N -0.990 118.916 119.914 -0.014 0.000 2.346 23 V HA -0.208 3.912 4.120 -0.000 0.000 0.244 23 V C 2.408 178.341 176.094 -0.269 0.000 1.037 23 V CA 1.938 64.040 62.300 -0.329 0.000 1.029 23 V CB -0.662 30.962 31.823 -0.333 0.000 0.663 23 V HN 0.505 nan 8.190 nan 0.000 0.454 24 T N 0.694 115.181 114.554 -0.111 0.000 2.720 24 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 24 T C 2.055 176.706 174.700 -0.082 0.000 1.037 24 T CA 1.632 63.679 62.100 -0.087 0.000 1.144 24 T CB -0.481 68.372 68.868 -0.024 0.000 0.864 24 T HN 0.556 nan 8.240 nan 0.000 0.444 25 A N 1.552 124.353 122.820 -0.032 0.000 1.859 25 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 25 A C 2.013 179.594 177.584 -0.005 0.000 1.198 25 A CA 1.814 53.847 52.037 -0.006 0.000 0.629 25 A CB -1.247 17.774 19.000 0.035 0.000 0.830 25 A HN 0.452 nan 8.150 nan 0.000 0.446 26 F N 0.742 120.605 119.950 -0.144 0.000 2.120 26 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 26 F C 2.005 177.654 175.800 -0.251 0.000 1.095 26 F CA 1.799 59.699 58.000 -0.167 0.000 1.249 26 F CB -0.271 38.616 39.000 -0.188 0.000 0.995 26 F HN 0.220 nan 8.300 nan 0.000 0.480 27 I N 0.172 120.567 120.570 -0.291 0.000 2.226 27 I HA -0.358 3.812 4.170 -0.000 0.000 0.245 27 I C 2.034 178.004 176.117 -0.245 0.000 1.100 27 I CA 1.344 62.449 61.300 -0.325 0.000 1.374 27 I CB -0.726 37.109 38.000 -0.276 0.000 1.057 27 I HN 0.161 nan 8.210 nan 0.000 0.413 28 N N 0.977 119.572 118.700 -0.175 0.000 2.223 28 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 28 N C 1.764 177.184 175.510 -0.149 0.000 1.016 28 N CA 1.071 54.043 53.050 -0.129 0.000 0.863 28 N CB -0.216 38.220 38.487 -0.086 0.000 0.983 28 N HN 0.329 nan 8.380 nan 0.000 0.429 29 K N 1.056 121.335 120.400 -0.202 0.000 2.103 29 K HA 0.100 4.420 4.320 -0.000 0.000 0.204 29 K C 2.100 178.551 176.600 -0.249 0.000 1.052 29 K CA 0.319 56.481 56.287 -0.207 0.000 0.945 29 K CB -0.202 32.165 32.500 -0.223 0.000 0.722 29 K HN 0.270 nan 8.250 nan 0.000 0.443 30 I N 0.992 121.345 120.570 -0.361 0.000 2.394 30 I HA -0.153 4.017 4.170 -0.000 0.000 0.251 30 I C 1.714 177.730 176.117 -0.169 0.000 1.136 30 I CA 0.087 61.208 61.300 -0.298 0.000 1.425 30 I CB -0.169 37.629 38.000 -0.337 0.000 1.079 30 I HN 0.196 nan 8.210 nan 0.000 0.425 31 M N 2.435 121.943 119.600 -0.152 0.000 2.228 31 M HA 0.051 4.531 4.480 -0.000 0.000 0.303 31 M C 0.060 176.315 176.300 -0.075 0.000 1.099 31 M CA 0.912 56.154 55.300 -0.097 0.000 1.171 31 M CB 0.381 32.929 32.600 -0.087 0.000 1.412 31 M HN 0.169 nan 8.290 nan 0.000 0.447 32 R N 1.045 121.514 120.500 -0.053 0.000 2.633 32 R HA 0.315 4.655 4.340 -0.000 0.000 0.256 32 R C -1.428 174.855 176.300 -0.028 0.000 1.131 32 R CA -0.662 55.414 56.100 -0.039 0.000 0.994 32 R CB 0.501 30.779 30.300 -0.036 0.000 1.261 32 R HN 0.790 nan 8.270 nan 0.000 0.446 33 D N 1.476 121.862 120.400 -0.023 0.000 3.041 33 D HA -0.136 4.504 4.640 -0.000 0.000 0.220 33 D C 0.879 177.169 176.300 -0.017 0.000 1.157 33 D CA 2.296 56.286 54.000 -0.017 0.000 0.876 33 D CB -1.142 39.650 40.800 -0.014 0.000 1.107 33 D HN 1.268 nan 8.370 nan 0.000 0.422 34 G N 0.092 108.879 108.800 -0.022 0.000 2.249 34 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.273 34 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.273 34 G C 0.300 175.189 174.900 -0.019 0.000 1.036 34 G CA 0.543 45.631 45.100 -0.021 0.000 0.824 34 G HN 0.465 nan 8.290 nan 0.000 0.504 35 K N -0.009 120.378 120.400 -0.022 0.000 2.751 35 K HA 0.206 4.526 4.320 -0.000 0.000 0.252 35 K C 1.690 178.277 176.600 -0.021 0.000 1.277 35 K CA -0.129 56.148 56.287 -0.017 0.000 1.226 35 K CB 0.461 32.951 32.500 -0.016 0.000 1.658 35 K HN 0.231 nan 8.250 nan 0.000 0.303 36 K N 1.583 121.971 120.400 -0.020 0.000 2.127 36 K HA -0.258 4.062 4.320 -0.000 0.000 0.208 36 K C 1.388 177.981 176.600 -0.012 0.000 1.047 36 K CA 1.660 57.934 56.287 -0.022 0.000 0.927 36 K CB -0.062 32.430 32.500 -0.012 0.000 0.716 36 K HN 0.394 nan 8.250 nan 0.000 0.450 37 N N -0.476 118.225 118.700 0.002 0.000 2.030 37 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 37 N C 1.685 177.203 175.510 0.013 0.000 1.074 37 N CA 1.376 54.437 53.050 0.018 0.000 0.860 37 N CB -0.267 38.233 38.487 0.020 0.000 1.055 37 N HN 0.163 nan 8.380 nan 0.000 0.429 38 L N 1.564 122.791 121.223 0.007 0.000 2.123 38 L HA -0.244 4.096 4.340 -0.000 0.000 0.217 38 L C 2.116 178.980 176.870 -0.010 0.000 1.081 38 L CA 2.163 57.005 54.840 0.003 0.000 0.772 38 L CB -1.182 40.876 42.059 -0.003 0.000 0.890 38 L HN 0.304 nan 8.230 nan 0.000 0.437 39 A N -0.122 122.681 122.820 -0.029 0.000 1.834 39 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 39 A C 2.536 180.079 177.584 -0.068 0.000 1.203 39 A CA 2.748 54.750 52.037 -0.058 0.000 0.621 39 A CB -1.567 17.385 19.000 -0.080 0.000 0.841 39 A HN 0.717 nan 8.150 nan 0.000 0.446 40 A N -0.377 122.392 122.820 -0.086 0.000 1.892 40 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 40 A C 2.256 179.738 177.584 -0.170 0.000 1.188 40 A CA 2.303 54.228 52.037 -0.187 0.000 0.631 40 A CB -0.666 18.276 19.000 -0.097 0.000 0.822 40 A HN 0.640 nan 8.150 nan 0.000 0.447 41 R N -0.146 120.364 120.500 0.016 0.000 2.122 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 41 R C 2.028 178.364 176.300 0.059 0.000 1.129 41 R CA 2.293 58.453 56.100 0.101 0.000 0.925 41 R CB -0.623 29.722 30.300 0.075 0.000 0.850 41 R HN 0.514 nan 8.270 nan 0.000 0.431 42 I N 0.281 120.866 120.570 0.025 0.000 2.113 42 I HA -0.350 3.820 4.170 -0.000 0.000 0.242 42 I C 2.404 178.548 176.117 0.045 0.000 1.057 42 I CA 1.846 63.163 61.300 0.028 0.000 1.314 42 I CB -0.465 37.546 38.000 0.017 0.000 1.022 42 I HN 0.296 nan 8.210 nan 0.000 0.408 43 F N 0.554 120.425 119.950 -0.132 0.000 2.269 43 F HA -0.225 4.302 4.527 -0.000 0.000 0.301 43 F C 2.161 177.917 175.800 -0.073 0.000 1.082 43 F CA 1.367 59.286 58.000 -0.135 0.000 1.360 43 F CB -0.466 38.365 39.000 -0.281 0.000 1.041 43 F HN 0.059 nan 8.300 nan 0.000 0.512 44 Y N 0.050 120.272 120.300 -0.130 0.000 2.269 44 Y HA -0.156 4.394 4.550 -0.000 0.000 0.294 44 Y C 2.193 177.991 175.900 -0.171 0.000 1.120 44 Y CA 0.400 58.382 58.100 -0.196 0.000 1.159 44 Y CB -0.235 38.220 38.460 -0.009 0.000 1.024 44 Y HN -0.032 nan 8.280 nan 0.000 0.532 45 D N 0.317 120.756 120.400 0.065 0.000 2.309 45 D HA -0.127 4.513 4.640 -0.000 0.000 0.212 45 D C 1.966 178.244 176.300 -0.038 0.000 0.968 45 D CA 1.020 55.029 54.000 0.016 0.000 0.882 45 D CB -0.241 40.569 40.800 0.018 0.000 0.918 45 D HN 0.357 nan 8.370 nan 0.000 0.503 46 A N 0.169 122.934 122.820 -0.091 0.000 2.016 46 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 46 A C 2.343 179.829 177.584 -0.164 0.000 1.162 46 A CA 0.505 52.475 52.037 -0.112 0.000 0.662 46 A CB -0.496 18.454 19.000 -0.084 0.000 0.812 46 A HN 0.312 nan 8.150 nan 0.000 0.450 47 C N -0.933 118.211 119.300 -0.259 0.000 2.464 47 C HA 0.082 4.542 4.460 -0.000 0.000 0.278 47 C C 2.537 177.491 174.990 -0.059 0.000 1.375 47 C CA 0.938 59.832 59.018 -0.206 0.000 1.761 47 C CB -0.697 26.903 27.740 -0.232 0.000 1.944 47 C HN 0.506 nan 8.230 nan 0.000 0.509 48 K N 1.199 121.574 120.400 -0.041 0.000 2.148 48 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 48 K C 1.525 178.122 176.600 -0.006 0.000 1.050 48 K CA 1.090 57.370 56.287 -0.012 0.000 0.942 48 K CB -0.287 32.208 32.500 -0.007 0.000 0.724 48 K HN 0.476 nan 8.250 nan 0.000 0.446 49 I N 0.255 120.817 120.570 -0.013 0.000 2.876 49 I HA -0.122 4.048 4.170 -0.000 0.000 0.264 49 I C 1.215 177.350 176.117 0.030 0.000 1.204 49 I CA 0.394 61.698 61.300 0.006 0.000 1.485 49 I CB -0.063 37.928 38.000 -0.014 0.000 1.103 49 I HN 0.045 nan 8.210 nan 0.000 0.446 50 I N 0.545 121.126 120.570 0.017 0.000 2.676 50 I HA -0.166 4.004 4.170 -0.000 0.000 0.259 50 I C 2.424 178.561 176.117 0.033 0.000 1.194 50 I CA 1.165 62.485 61.300 0.034 0.000 1.473 50 I CB -0.871 37.140 38.000 0.019 0.000 1.096 50 I HN 0.345 nan 8.210 nan 0.000 0.443 51 Q N 0.713 120.527 119.800 0.024 0.000 1.990 51 Q HA -0.095 4.245 4.340 -0.000 0.000 0.195 51 Q C 1.217 177.231 176.000 0.023 0.000 0.977 51 Q CA 0.636 56.453 55.803 0.024 0.000 0.828 51 Q CB -0.387 28.361 28.738 0.018 0.000 0.896 51 Q HN 0.471 nan 8.270 nan 0.000 0.447 52 E N 1.183 121.396 120.200 0.021 0.000 2.778 52 E HA -0.058 4.292 4.350 -0.000 0.000 0.318 52 E C 0.143 176.763 176.600 0.033 0.000 1.309 52 E CA 0.316 56.729 56.400 0.022 0.000 1.419 52 E CB -0.283 29.428 29.700 0.019 0.000 1.150 52 E HN 0.146 nan 8.360 nan 0.000 0.492 53 K N 0.378 120.798 120.400 0.033 0.000 1.496 53 K HA -0.000 4.320 4.320 -0.000 0.000 0.103 53 K C -1.281 175.337 176.600 0.030 0.000 2.186 53 K CA 0.216 56.525 56.287 0.037 0.000 0.945 53 K CB 0.239 32.775 32.500 0.060 0.000 2.369 53 K HN 0.172 nan 8.250 nan 0.000 0.325 54 T N -0.760 113.811 114.554 0.028 0.000 3.705 54 T HA 0.211 4.561 4.350 -0.000 0.000 0.342 54 T C 0.402 175.116 174.700 0.024 0.000 1.043 54 T CA -0.173 61.942 62.100 0.026 0.000 1.071 54 T CB 1.496 70.383 68.868 0.031 0.000 1.124 54 T HN 0.145 nan 8.240 nan 0.000 0.467 55 G N 1.930 110.742 108.800 0.020 0.000 2.586 55 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 55 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 55 G C 0.488 175.402 174.900 0.023 0.000 1.128 55 G CA 0.523 45.635 45.100 0.019 0.000 0.774 55 G HN 0.632 nan 8.290 nan 0.000 0.543 56 Q N 0.354 120.171 119.800 0.027 0.000 2.312 56 Q HA 0.274 4.614 4.340 -0.000 0.000 0.236 56 Q C -0.414 175.614 176.000 0.046 0.000 0.965 56 Q CA -0.309 55.514 55.803 0.034 0.000 0.894 56 Q CB 0.976 29.735 28.738 0.033 0.000 1.225 56 Q HN 0.425 nan 8.270 nan 0.000 0.478 57 E N 2.498 122.733 120.200 0.057 0.000 2.392 57 E HA -0.035 4.315 4.350 -0.000 0.000 0.264 57 E C -1.602 175.057 176.600 0.097 0.000 1.024 57 E CA -1.329 55.122 56.400 0.085 0.000 0.903 57 E CB 0.378 30.138 29.700 0.099 0.000 0.963 57 E HN 0.403 nan 8.360 nan 0.000 0.432 58 P HA -0.220 nan 4.420 nan 0.000 0.213 58 P C 1.517 178.854 177.300 0.062 0.000 1.170 58 P CA 0.949 64.091 63.100 0.070 0.000 0.898 58 P CB 0.126 31.866 31.700 0.067 0.000 0.787 59 L N 0.660 121.928 121.223 0.075 0.000 2.089 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.213 59 L C 2.694 179.662 176.870 0.163 0.000 1.079 59 L CA 2.080 56.956 54.840 0.060 0.000 0.758 59 L CB -1.365 40.811 42.059 0.194 0.000 0.891 59 L HN -0.088 nan 8.230 nan 0.000 0.433 60 K N -1.188 119.291 120.400 0.132 0.000 2.057 60 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 60 K C 1.871 178.515 176.600 0.072 0.000 1.049 60 K CA 1.867 58.210 56.287 0.094 0.000 0.931 60 K CB -0.133 32.412 32.500 0.074 0.000 0.714 60 K HN 0.307 nan 8.250 nan 0.000 0.440 61 V N 1.427 121.389 119.914 0.080 0.000 2.295 61 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 61 V C 2.109 178.240 176.094 0.062 0.000 1.049 61 V CA 1.913 64.249 62.300 0.060 0.000 1.024 61 V CB -0.711 31.151 31.823 0.065 0.000 0.648 61 V HN 0.342 nan 8.190 nan 0.000 0.447 62 F N 1.746 121.663 119.950 -0.055 0.000 2.011 62 F HA -0.254 4.273 4.527 -0.000 0.000 0.296 62 F C 2.460 178.195 175.800 -0.109 0.000 1.144 62 F CA 2.130 60.069 58.000 -0.101 0.000 1.185 62 F CB -0.603 38.343 39.000 -0.091 0.000 0.961 62 F HN -0.010 nan 8.300 nan 0.000 0.485 63 K N -0.409 119.845 120.400 -0.243 0.000 2.286 63 K HA -0.275 4.045 4.320 -0.000 0.000 0.203 63 K C 2.036 178.491 176.600 -0.242 0.000 1.045 63 K CA 1.536 57.625 56.287 -0.331 0.000 0.935 63 K CB -0.341 32.125 32.500 -0.058 0.000 0.737 63 K HN 0.382 nan 8.250 nan 0.000 0.460 64 Q N 1.088 120.801 119.800 -0.146 0.000 2.049 64 Q HA -0.069 4.271 4.340 -0.000 0.000 0.198 64 Q C 1.943 177.869 176.000 -0.123 0.000 0.971 64 Q CA 1.876 57.620 55.803 -0.097 0.000 0.833 64 Q CB -0.319 28.394 28.738 -0.043 0.000 0.896 64 Q HN 0.256 nan 8.270 nan 0.000 0.434 65 A N -0.198 122.531 122.820 -0.151 0.000 1.851 65 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 65 A C 2.295 179.776 177.584 -0.172 0.000 1.195 65 A CA 1.927 53.885 52.037 -0.131 0.000 0.622 65 A CB -1.205 17.725 19.000 -0.117 0.000 0.831 65 A HN 0.274 nan 8.150 nan 0.000 0.444 66 V N 0.367 120.080 119.914 -0.335 0.000 2.428 66 V HA -0.321 3.799 4.120 -0.000 0.000 0.255 66 V C 2.589 178.574 176.094 -0.181 0.000 1.080 66 V CA 2.650 64.756 62.300 -0.322 0.000 1.083 66 V CB -0.880 30.608 31.823 -0.560 0.000 0.665 66 V HN 0.755 nan 8.190 nan 0.000 0.461 67 E N 0.795 120.898 120.200 -0.161 0.000 2.107 67 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 67 E C 1.907 178.477 176.600 -0.049 0.000 0.982 67 E CA 1.293 57.636 56.400 -0.095 0.000 0.809 67 E CB -0.272 29.378 29.700 -0.084 0.000 0.756 67 E HN 0.648 nan 8.360 nan 0.000 0.459 68 N N -0.364 118.312 118.700 -0.040 0.000 2.494 68 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 68 N C 1.056 176.584 175.510 0.029 0.000 1.076 68 N CA 0.814 53.860 53.050 -0.007 0.000 0.908 68 N CB 0.532 39.014 38.487 -0.009 0.000 0.967 68 N HN 0.114 nan 8.380 nan 0.000 0.449 69 V N 0.453 120.392 119.914 0.041 0.000 3.649 69 V HA 0.063 4.183 4.120 -0.000 0.000 0.275 69 V C 0.702 176.903 176.094 0.180 0.000 1.281 69 V CA 0.340 62.724 62.300 0.139 0.000 1.143 69 V CB -0.398 31.521 31.823 0.159 0.000 0.892 69 V HN 0.072 nan 8.190 nan 0.000 0.441 70 K N 3.391 123.831 120.400 0.067 0.000 2.316 70 K HA 0.257 4.577 4.320 -0.000 0.000 0.289 70 K C -2.474 174.173 176.600 0.077 0.000 1.070 70 K CA -1.481 54.824 56.287 0.029 0.000 0.928 70 K CB 0.860 33.343 32.500 -0.029 0.000 1.039 70 K HN 0.203 nan 8.250 nan 0.000 0.480 71 P HA 0.160 nan 4.420 nan 0.000 0.281 71 P C -0.554 176.777 177.300 0.053 0.000 1.252 71 P CA -0.346 62.838 63.100 0.140 0.000 0.778 71 P CB 1.161 33.027 31.700 0.277 0.000 0.895 72 R N 1.875 122.397 120.500 0.037 0.000 2.334 72 R HA 0.321 4.661 4.340 -0.000 0.000 0.216 72 R C 0.467 176.770 176.300 0.005 0.000 0.905 72 R CA 0.334 56.440 56.100 0.010 0.000 1.064 72 R CB 0.195 30.497 30.300 0.004 0.000 1.046 72 R HN 0.496 nan 8.270 nan 0.000 0.508 73 M N 0.620 120.232 119.600 0.020 0.000 2.465 73 M HA 0.228 4.708 4.480 -0.000 0.000 0.284 73 M C -1.429 174.890 176.300 0.030 0.000 1.212 73 M CA -0.593 54.713 55.300 0.011 0.000 0.910 73 M CB 2.746 35.351 32.600 0.008 0.000 1.725 73 M HN 0.019 nan 8.290 nan 0.000 0.477 74 E N 0.884 121.095 120.200 0.017 0.000 2.352 74 E HA 0.558 4.908 4.350 -0.000 0.000 0.280 74 E C -1.768 174.845 176.600 0.021 0.000 0.930 74 E CA -0.911 55.511 56.400 0.038 0.000 0.765 74 E CB 2.733 32.467 29.700 0.058 0.000 1.219 74 E HN 0.390 nan 8.360 nan 0.000 0.434 75 V N 2.814 122.754 119.914 0.042 0.000 2.488 75 V HA 0.421 4.541 4.120 -0.000 0.000 0.277 75 V C -0.650 175.484 176.094 0.067 0.000 1.046 75 V CA -0.115 62.220 62.300 0.058 0.000 0.986 75 V CB 0.655 32.520 31.823 0.072 0.000 0.989 75 V HN 0.677 nan 8.190 nan 0.000 0.475 76 R N 4.690 125.236 120.500 0.078 0.000 2.437 76 R HA 0.429 4.769 4.340 -0.000 0.000 0.310 76 R C -0.034 176.427 176.300 0.269 0.000 0.955 76 R CA -0.317 55.849 56.100 0.111 0.000 0.851 76 R CB 1.873 32.126 30.300 -0.077 0.000 1.161 76 R HN 0.843 nan 8.270 nan 0.000 0.446 77 S N 2.076 117.929 115.700 0.254 0.000 2.572 77 S HA 0.180 4.650 4.470 -0.000 0.000 0.267 77 S C -0.133 174.669 174.600 0.337 0.000 1.361 77 S CA 0.199 58.552 58.200 0.254 0.000 1.009 77 S CB 0.502 63.804 63.200 0.170 0.000 0.888 77 S HN 0.640 nan 8.310 nan 0.000 0.553 78 R N 1.173 121.810 120.500 0.228 0.000 2.907 78 R HA 0.202 4.542 4.340 -0.000 0.000 0.246 78 R C -1.493 174.860 176.300 0.089 0.000 1.082 78 R CA -0.648 55.515 56.100 0.104 0.000 1.003 78 R CB 0.742 31.124 30.300 0.137 0.000 1.261 78 R HN 0.803 nan 8.270 nan 0.000 0.474 79 R N 2.810 123.303 120.500 -0.012 0.000 2.404 79 R HA 0.500 4.840 4.340 -0.000 0.000 0.291 79 R C -0.952 175.309 176.300 -0.066 0.000 1.025 79 R CA -0.332 55.775 56.100 0.011 0.000 0.991 79 R CB 1.492 31.779 30.300 -0.021 0.000 1.053 79 R HN 0.325 nan 8.270 nan 0.000 0.479 80 V N 3.426 123.331 119.914 -0.016 0.000 2.792 80 V HA 0.309 4.429 4.120 -0.000 0.000 0.360 80 V C 0.062 176.112 176.094 -0.073 0.000 1.306 80 V CA -0.158 62.034 62.300 -0.181 0.000 1.245 80 V CB 0.578 32.110 31.823 -0.485 0.000 1.382 80 V HN 1.115 nan 8.190 nan 0.000 0.636 81 G N 0.741 109.526 108.800 -0.026 0.000 2.515 81 G HA2 0.260 4.220 3.960 -0.000 0.000 0.208 81 G HA3 0.260 4.220 3.960 -0.000 0.000 0.208 81 G C 0.954 175.882 174.900 0.047 0.000 0.737 81 G CA 0.417 45.514 45.100 -0.005 0.000 0.987 81 G HN 1.931 nan 8.290 nan 0.000 0.307 82 G N -0.406 108.424 108.800 0.050 0.000 2.192 82 G HA2 0.504 4.464 3.960 -0.000 0.000 0.193 82 G HA3 0.504 4.464 3.960 -0.000 0.000 0.193 82 G C 0.636 175.567 174.900 0.052 0.000 0.999 82 G CA 0.999 46.133 45.100 0.056 0.000 0.659 82 G HN 3.140 nan 8.290 nan 0.000 0.503 83 A N -1.055 121.807 122.820 0.069 0.000 2.485 83 A HA 0.541 4.861 4.320 -0.000 0.000 0.299 83 A C -1.521 176.083 177.584 0.033 0.000 0.947 83 A CA -0.258 51.767 52.037 -0.020 0.000 0.595 83 A CB -0.137 18.752 19.000 -0.184 0.000 1.397 83 A HN 0.648 nan 8.150 nan 0.000 0.462 84 N N 0.539 119.205 118.700 -0.057 0.000 2.424 84 N HA 0.549 5.289 4.740 -0.000 0.000 0.271 84 N C -1.825 173.669 175.510 -0.027 0.000 0.985 84 N CA 0.135 53.214 53.050 0.048 0.000 0.921 84 N CB 1.000 39.511 38.487 0.040 0.000 1.149 84 N HN 0.494 nan 8.380 nan 0.000 0.492 85 Y N 0.913 121.229 120.300 0.025 0.000 2.353 85 Y HA 0.155 4.705 4.550 -0.000 0.000 0.340 85 Y C 0.799 176.796 175.900 0.162 0.000 0.972 85 Y CA -0.688 57.422 58.100 0.016 0.000 1.157 85 Y CB 0.795 39.116 38.460 -0.232 0.000 1.157 85 Y HN 0.190 nan 8.280 nan 0.000 0.495 86 Q N 3.321 123.310 119.800 0.316 0.000 2.320 86 Q HA 0.083 4.423 4.340 -0.000 0.000 0.262 86 Q C -0.524 175.682 176.000 0.344 0.000 1.225 86 Q CA 0.096 56.063 55.803 0.273 0.000 0.916 86 Q CB 0.229 29.082 28.738 0.192 0.000 1.417 86 Q HN 0.436 nan 8.270 nan 0.000 0.462 87 V N 7.036 127.142 119.914 0.320 0.000 2.406 87 V HA 0.226 4.346 4.120 -0.000 0.000 0.272 87 V C -1.671 174.525 176.094 0.170 0.000 1.043 87 V CA -1.499 60.975 62.300 0.290 0.000 0.915 87 V CB 1.143 33.184 31.823 0.363 0.000 0.988 87 V HN 0.573 nan 8.190 nan 0.000 0.466 88 P HA 0.282 nan 4.420 nan 0.000 0.271 88 P C -0.640 176.677 177.300 0.028 0.000 1.233 88 P CA -0.295 62.837 63.100 0.053 0.000 0.789 88 P CB 1.202 32.921 31.700 0.032 0.000 0.951 89 M N -0.314 119.278 119.600 -0.013 0.000 2.569 89 M HA 0.139 4.619 4.480 -0.000 0.000 0.287 89 M C -0.981 175.282 176.300 -0.062 0.000 1.130 89 M CA -0.513 54.752 55.300 -0.058 0.000 0.885 89 M CB 2.088 34.595 32.600 -0.156 0.000 1.759 89 M HN 0.277 nan 8.290 nan 0.000 0.515 90 E N 1.513 121.676 120.200 -0.062 0.000 2.398 90 E HA 0.279 4.629 4.350 -0.000 0.000 0.263 90 E C -1.096 175.461 176.600 -0.072 0.000 1.046 90 E CA -0.103 56.266 56.400 -0.051 0.000 0.908 90 E CB 1.218 30.893 29.700 -0.042 0.000 0.963 90 E HN 0.364 nan 8.360 nan 0.000 0.431 91 V N 2.588 122.470 119.914 -0.053 0.000 2.427 91 V HA 0.062 4.182 4.120 -0.000 0.000 0.286 91 V C 0.444 176.501 176.094 -0.061 0.000 1.034 91 V CA -0.454 61.808 62.300 -0.062 0.000 0.893 91 V CB 1.585 33.382 31.823 -0.044 0.000 0.982 91 V HN 0.658 nan 8.190 nan 0.000 0.452 92 S N 5.717 121.374 115.700 -0.072 0.000 2.568 92 S HA 0.134 4.604 4.470 -0.000 0.000 0.282 92 S C -1.299 173.265 174.600 -0.060 0.000 1.338 92 S CA -0.582 57.581 58.200 -0.062 0.000 1.045 92 S CB 0.976 64.137 63.200 -0.064 0.000 0.873 92 S HN 0.614 nan 8.310 nan 0.000 0.516 93 P HA -0.123 nan 4.420 nan 0.000 0.216 93 P C 1.548 178.814 177.300 -0.057 0.000 1.153 93 P CA 1.047 64.119 63.100 -0.048 0.000 0.858 93 P CB 0.064 31.743 31.700 -0.036 0.000 0.789 94 R N 0.352 120.820 120.500 -0.054 0.000 2.075 94 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 94 R C 2.353 178.604 176.300 -0.081 0.000 1.140 94 R CA 1.806 57.871 56.100 -0.059 0.000 0.928 94 R CB -1.259 29.012 30.300 -0.048 0.000 0.834 94 R HN -0.107 nan 8.270 nan 0.000 0.429 95 R N 0.127 120.574 120.500 -0.088 0.000 2.139 95 R HA -0.192 4.148 4.340 -0.000 0.000 0.243 95 R C 2.298 178.499 176.300 -0.164 0.000 1.145 95 R CA 2.057 58.087 56.100 -0.118 0.000 0.976 95 R CB -0.166 30.071 30.300 -0.105 0.000 0.866 95 R HN 0.499 nan 8.270 nan 0.000 0.449 96 Q N -0.039 119.679 119.800 -0.137 0.000 2.002 96 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 96 Q C 2.212 178.098 176.000 -0.189 0.000 0.988 96 Q CA 2.176 57.886 55.803 -0.155 0.000 0.843 96 Q CB -0.181 28.498 28.738 -0.098 0.000 0.908 96 Q HN 0.482 nan 8.270 nan 0.000 0.420 97 Q N 0.107 119.824 119.800 -0.139 0.000 2.061 97 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 97 Q C 2.125 178.033 176.000 -0.152 0.000 0.984 97 Q CA 1.820 57.547 55.803 -0.127 0.000 0.846 97 Q CB 0.013 28.701 28.738 -0.084 0.000 0.902 97 Q HN 0.239 nan 8.270 nan 0.000 0.421 98 S N 0.807 116.413 115.700 -0.158 0.000 2.370 98 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 98 S C 1.903 176.332 174.600 -0.284 0.000 1.033 98 S CA 1.185 59.284 58.200 -0.168 0.000 1.011 98 S CB -0.242 62.873 63.200 -0.142 0.000 0.852 98 S HN 0.349 nan 8.310 nan 0.000 0.457 99 L N 0.854 121.813 121.223 -0.441 0.000 2.044 99 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 99 L C 2.810 179.087 176.870 -0.988 0.000 1.075 99 L CA 1.079 55.373 54.840 -0.909 0.000 0.747 99 L CB -0.724 40.675 42.059 -1.100 0.000 0.903 99 L HN 0.326 nan 8.230 nan 0.000 0.435 100 A N 0.389 122.893 122.820 -0.527 0.000 1.859 100 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 100 A C 2.220 179.770 177.584 -0.056 0.000 1.198 100 A CA 1.746 53.661 52.037 -0.204 0.000 0.629 100 A CB -0.927 17.995 19.000 -0.129 0.000 0.830 100 A HN 0.350 nan 8.150 nan 0.000 0.446 101 L N -1.250 119.946 121.223 -0.044 0.000 2.012 101 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 101 L C 2.829 179.760 176.870 0.102 0.000 1.073 101 L CA 1.959 56.884 54.840 0.141 0.000 0.748 101 L CB -0.571 41.573 42.059 0.143 0.000 0.891 101 L HN 0.497 nan 8.230 nan 0.000 0.431 102 R N -0.305 120.161 120.500 -0.056 0.000 2.097 102 R HA -0.231 4.109 4.340 -0.000 0.000 0.236 102 R C 2.292 178.683 176.300 0.152 0.000 1.135 102 R CA 2.218 58.302 56.100 -0.026 0.000 0.934 102 R CB -0.342 29.879 30.300 -0.131 0.000 0.846 102 R HN 0.302 nan 8.270 nan 0.000 0.431 103 W N 0.982 122.308 121.300 0.043 0.000 2.321 103 W HA -0.177 4.483 4.660 -0.000 0.000 0.306 103 W C 2.084 178.647 176.519 0.073 0.000 1.217 103 W CA 0.755 58.126 57.345 0.044 0.000 1.257 103 W CB -1.074 28.404 29.460 0.031 0.000 1.145 103 W HN 0.212 nan 8.180 nan 0.000 0.509 104 L N -0.449 120.983 121.223 0.348 0.000 1.989 104 L HA -0.262 4.078 4.340 -0.000 0.000 0.211 104 L C 2.353 179.387 176.870 0.273 0.000 1.071 104 L CA 1.411 56.447 54.840 0.328 0.000 0.749 104 L CB -1.534 40.800 42.059 0.458 0.000 0.890 104 L HN -0.232 nan 8.230 nan 0.000 0.431 105 V N -0.565 119.467 119.914 0.196 0.000 2.332 105 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 105 V C 2.493 178.632 176.094 0.074 0.000 1.055 105 V CA 1.744 64.072 62.300 0.046 0.000 1.038 105 V CB -0.704 31.052 31.823 -0.111 0.000 0.651 105 V HN 0.492 nan 8.190 nan 0.000 0.450 106 Q N -0.172 119.694 119.800 0.111 0.000 2.030 106 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 106 Q C 2.491 178.541 176.000 0.083 0.000 0.986 106 Q CA 2.011 57.874 55.803 0.100 0.000 0.843 106 Q CB -0.436 28.391 28.738 0.149 0.000 0.904 106 Q HN 0.680 nan 8.270 nan 0.000 0.420 107 A N 1.137 124.018 122.820 0.102 0.000 1.858 107 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 107 A C 2.359 179.991 177.584 0.081 0.000 1.190 107 A CA 1.686 53.768 52.037 0.075 0.000 0.617 107 A CB -1.019 18.030 19.000 0.081 0.000 0.827 107 A HN 0.425 nan 8.150 nan 0.000 0.443 108 A N 0.379 123.266 122.820 0.111 0.000 1.915 108 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 108 A C 1.781 179.409 177.584 0.073 0.000 1.198 108 A CA 2.007 54.110 52.037 0.110 0.000 0.647 108 A CB -0.754 18.333 19.000 0.146 0.000 0.825 108 A HN 0.571 nan 8.150 nan 0.000 0.456 109 N N -0.567 118.166 118.700 0.056 0.000 2.521 109 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 109 N C 1.121 176.650 175.510 0.031 0.000 1.146 109 N CA 0.396 53.467 53.050 0.035 0.000 0.893 109 N CB 0.123 38.623 38.487 0.022 0.000 0.975 109 N HN 0.502 nan 8.380 nan 0.000 0.451 110 Q N 0.081 119.903 119.800 0.037 0.000 2.356 110 Q HA 0.163 4.503 4.340 -0.000 0.000 0.205 110 Q C 0.455 176.473 176.000 0.030 0.000 0.901 110 Q CA -0.012 55.807 55.803 0.027 0.000 0.938 110 Q CB 0.745 29.497 28.738 0.022 0.000 1.081 110 Q HN 0.314 nan 8.270 nan 0.000 0.517 111 R N 1.006 121.531 120.500 0.041 0.000 2.726 111 R HA 0.048 4.388 4.340 -0.000 0.000 0.272 111 R C -1.195 175.129 176.300 0.040 0.000 1.097 111 R CA -1.039 55.090 56.100 0.048 0.000 1.198 111 R CB 0.204 30.546 30.300 0.070 0.000 1.114 111 R HN -0.010 nan 8.270 nan 0.000 0.550 112 P HA -0.078 nan 4.420 nan 0.000 0.216 112 P C -0.629 176.693 177.300 0.037 0.000 1.154 112 P CA 0.769 63.891 63.100 0.037 0.000 0.857 112 P CB -0.054 31.669 31.700 0.038 0.000 0.787 113 E N 2.427 122.657 120.200 0.049 0.000 2.652 113 E HA -0.133 4.217 4.350 -0.000 0.000 0.255 113 E C 0.894 177.502 176.600 0.014 0.000 0.952 113 E CA 0.186 56.606 56.400 0.033 0.000 0.947 113 E CB 0.237 29.954 29.700 0.027 0.000 0.912 113 E HN 0.289 nan 8.360 nan 0.000 0.489 114 R N 3.237 123.743 120.500 0.009 0.000 2.316 114 R HA -0.013 4.327 4.340 -0.000 0.000 0.202 114 R C 0.102 176.400 176.300 -0.003 0.000 1.029 114 R CA 0.406 56.508 56.100 0.005 0.000 1.018 114 R CB -0.374 29.929 30.300 0.006 0.000 0.888 114 R HN 0.347 nan 8.270 nan 0.000 0.471 115 R N 0.933 121.425 120.500 -0.013 0.000 2.202 115 R HA 0.383 4.723 4.340 -0.000 0.000 0.334 115 R C 0.938 177.224 176.300 -0.023 0.000 1.036 115 R CA 0.231 56.319 56.100 -0.020 0.000 0.878 115 R CB 1.474 31.754 30.300 -0.033 0.000 1.067 115 R HN 0.069 nan 8.270 nan 0.000 0.457 116 A N 3.625 126.438 122.820 -0.012 0.000 1.859 116 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 116 A C 2.228 179.808 177.584 -0.006 0.000 1.209 116 A CA 2.256 54.290 52.037 -0.004 0.000 0.639 116 A CB -0.918 18.081 19.000 -0.002 0.000 0.835 116 A HN 0.847 nan 8.150 nan 0.000 0.450 117 A N -1.088 121.727 122.820 -0.009 0.000 2.009 117 A HA -0.095 4.225 4.320 -0.000 0.000 0.222 117 A C 2.222 179.776 177.584 -0.049 0.000 1.175 117 A CA 2.258 54.288 52.037 -0.011 0.000 0.651 117 A CB -1.012 17.979 19.000 -0.015 0.000 0.815 117 A HN 0.518 nan 8.150 nan 0.000 0.459 118 V N -0.499 119.355 119.914 -0.100 0.000 2.255 118 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 118 V C 2.529 178.489 176.094 -0.224 0.000 1.038 118 V CA 2.018 64.168 62.300 -0.250 0.000 1.008 118 V CB -0.837 30.811 31.823 -0.292 0.000 0.645 118 V HN 0.547 nan 8.190 nan 0.000 0.449 119 R N -0.271 120.177 120.500 -0.087 0.000 2.112 119 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 119 R C 2.156 178.505 176.300 0.081 0.000 1.137 119 R CA 2.142 58.252 56.100 0.017 0.000 0.944 119 R CB -0.728 29.593 30.300 0.037 0.000 0.857 119 R HN 0.387 nan 8.270 nan 0.000 0.435 120 I N 0.731 121.358 120.570 0.096 0.000 2.163 120 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 120 I C 2.591 178.820 176.117 0.187 0.000 1.085 120 I CA 1.752 63.172 61.300 0.200 0.000 1.347 120 I CB -0.723 37.432 38.000 0.258 0.000 1.044 120 I HN 0.194 nan 8.210 nan 0.000 0.408 121 A N -0.303 122.575 122.820 0.097 0.000 1.851 121 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 121 A C 2.297 179.989 177.584 0.180 0.000 1.195 121 A CA 2.078 54.168 52.037 0.089 0.000 0.622 121 A CB -1.388 17.613 19.000 0.002 0.000 0.831 121 A HN 0.568 nan 8.150 nan 0.000 0.444 122 H N -1.716 117.391 119.070 0.061 0.000 2.387 122 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 122 H C 2.246 177.610 175.328 0.059 0.000 1.099 122 H CA 1.275 57.354 56.048 0.050 0.000 1.315 122 H CB 0.178 29.965 29.762 0.042 0.000 1.380 122 H HN 0.597 nan 8.280 nan 0.000 0.513 123 E N 1.213 121.537 120.200 0.208 0.000 2.072 123 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 123 E C 2.118 178.798 176.600 0.133 0.000 0.985 123 E CA 0.530 57.024 56.400 0.155 0.000 0.801 123 E CB -0.215 29.585 29.700 0.167 0.000 0.750 123 E HN 0.376 nan 8.360 nan 0.000 0.452 124 L N -0.299 121.013 121.223 0.148 0.000 2.127 124 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 124 L C 2.436 179.350 176.870 0.073 0.000 1.089 124 L CA 1.242 56.148 54.840 0.109 0.000 0.757 124 L CB -0.264 41.878 42.059 0.138 0.000 0.899 124 L HN 0.287 nan 8.230 nan 0.000 0.434 125 M N -1.126 118.526 119.600 0.085 0.000 2.115 125 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 125 M C 1.773 178.093 176.300 0.033 0.000 1.079 125 M CA 1.517 56.851 55.300 0.055 0.000 1.143 125 M CB -0.546 32.091 32.600 0.061 0.000 1.332 125 M HN 0.021 nan 8.290 nan 0.000 0.421 126 D N 0.956 121.377 120.400 0.037 0.000 2.239 126 D HA -0.160 4.480 4.640 -0.000 0.000 0.202 126 D C 1.832 178.145 176.300 0.020 0.000 0.993 126 D CA 1.641 55.653 54.000 0.020 0.000 0.874 126 D CB -0.083 40.734 40.800 0.028 0.000 0.922 126 D HN 0.384 nan 8.370 nan 0.000 0.464 127 A N 0.531 123.368 122.820 0.030 0.000 1.855 127 A HA 0.126 4.446 4.320 -0.000 0.000 0.213 127 A C 2.302 179.887 177.584 0.002 0.000 1.195 127 A CA 1.696 53.745 52.037 0.019 0.000 0.610 127 A CB -0.974 18.038 19.000 0.022 0.000 0.837 127 A HN 0.204 nan 8.150 nan 0.000 0.444 128 A N 0.094 122.914 122.820 -0.000 0.000 1.958 128 A HA -0.271 4.049 4.320 -0.000 0.000 0.221 128 A C 1.906 179.487 177.584 -0.005 0.000 1.178 128 A CA 2.020 54.052 52.037 -0.008 0.000 0.642 128 A CB -0.621 18.380 19.000 0.002 0.000 0.816 128 A HN 0.681 nan 8.150 nan 0.000 0.453 129 E N -2.437 117.763 120.200 -0.001 0.000 2.112 129 E HA 0.202 4.552 4.350 -0.000 0.000 0.190 129 E C 1.260 177.858 176.600 -0.004 0.000 0.979 129 E CA 0.551 56.949 56.400 -0.003 0.000 0.814 129 E CB -0.083 29.614 29.700 -0.004 0.000 0.762 129 E HN 0.812 nan 8.360 nan 0.000 0.460 130 G N 1.488 110.287 108.800 -0.002 0.000 2.155 130 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.130 130 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.130 130 G C 0.011 174.909 174.900 -0.003 0.000 1.027 130 G CA 0.113 45.211 45.100 -0.002 0.000 0.705 130 G HN 0.242 nan 8.290 nan 0.000 0.496 131 K N -0.468 119.932 120.400 -0.001 0.000 2.208 131 K HA 0.882 5.202 4.320 -0.000 0.000 0.240 131 K C 0.591 177.193 176.600 0.005 0.000 1.088 131 K CA -0.703 55.583 56.287 -0.003 0.000 0.902 131 K CB 1.503 34.000 32.500 -0.006 0.000 1.355 131 K HN 1.709 nan 8.250 nan 0.000 0.526 132 G N -1.239 107.562 108.800 0.003 0.000 2.721 132 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.686 132 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.686 132 G C 0.654 175.556 174.900 0.005 0.000 1.236 132 G CA -0.349 44.759 45.100 0.013 0.000 0.786 132 G HN 0.929 nan 8.290 nan 0.000 0.616 133 G N 0.503 109.306 108.800 0.005 0.000 2.562 133 G HA2 0.104 4.064 3.960 -0.000 0.000 0.223 133 G HA3 0.104 4.064 3.960 -0.000 0.000 0.223 133 G C 1.988 176.867 174.900 -0.034 0.000 1.102 133 G CA 2.919 48.009 45.100 -0.017 0.000 0.742 133 G HN 2.066 nan 8.290 nan 0.000 0.587 134 A N 0.159 122.987 122.820 0.014 0.000 1.832 134 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 134 A C 2.566 180.152 177.584 0.004 0.000 1.204 134 A CA 1.789 53.853 52.037 0.045 0.000 0.606 134 A CB -0.792 18.284 19.000 0.127 0.000 0.849 134 A HN 0.334 nan 8.150 nan 0.000 0.445 135 V N 0.898 120.824 119.914 0.020 0.000 2.546 135 V HA -0.286 3.834 4.120 -0.000 0.000 0.254 135 V C 2.521 178.588 176.094 -0.045 0.000 1.076 135 V CA 2.501 64.805 62.300 0.007 0.000 1.087 135 V CB -0.895 30.933 31.823 0.008 0.000 0.674 135 V HN 0.666 nan 8.190 nan 0.000 0.470 136 K N 1.356 121.714 120.400 -0.070 0.000 1.978 136 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 136 K C 2.060 178.557 176.600 -0.172 0.000 1.049 136 K CA 1.855 58.083 56.287 -0.099 0.000 0.939 136 K CB -0.483 31.962 32.500 -0.091 0.000 0.721 136 K HN 0.435 nan 8.250 nan 0.000 0.441 137 K N 0.730 120.957 120.400 -0.289 0.000 2.044 137 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 137 K C 2.133 178.436 176.600 -0.495 0.000 1.049 137 K CA 1.609 57.591 56.287 -0.508 0.000 0.927 137 K CB -0.328 31.607 32.500 -0.943 0.000 0.713 137 K HN 0.115 nan 8.250 nan 0.000 0.443 138 K N 1.941 122.113 120.400 -0.380 0.000 2.113 138 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 138 K C 1.527 178.106 176.600 -0.036 0.000 1.047 138 K CA 1.796 58.042 56.287 -0.068 0.000 0.928 138 K CB 0.020 32.603 32.500 0.137 0.000 0.716 138 K HN 0.316 nan 8.250 nan 0.000 0.446 139 E N -0.277 119.883 120.200 -0.066 0.000 2.250 139 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 139 E C 1.471 178.036 176.600 -0.057 0.000 0.986 139 E CA 0.666 57.041 56.400 -0.042 0.000 0.849 139 E CB 0.043 29.721 29.700 -0.036 0.000 0.797 139 E HN 0.331 nan 8.360 nan 0.000 0.482 140 D N 0.338 120.679 120.400 -0.098 0.000 2.149 140 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 140 D C 1.867 178.124 176.300 -0.073 0.000 0.972 140 D CA 0.489 54.433 54.000 -0.092 0.000 0.835 140 D CB 0.194 40.916 40.800 -0.129 0.000 0.966 140 D HN -0.022 nan 8.370 nan 0.000 0.476 141 V N 0.403 120.269 119.914 -0.081 0.000 2.302 141 V HA -0.156 3.964 4.120 -0.000 0.000 0.243 141 V C 1.790 177.888 176.094 0.006 0.000 1.036 141 V CA 1.615 63.901 62.300 -0.024 0.000 1.020 141 V CB -0.186 31.649 31.823 0.020 0.000 0.657 141 V HN 0.123 nan 8.190 nan 0.000 0.453 142 E N -0.011 120.197 120.200 0.014 0.000 2.097 142 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 142 E C 2.380 178.979 176.600 -0.001 0.000 1.000 142 E CA 1.940 58.349 56.400 0.016 0.000 0.804 142 E CB -0.288 29.422 29.700 0.017 0.000 0.740 142 E HN 0.594 nan 8.360 nan 0.000 0.454 143 R N 0.351 120.843 120.500 -0.012 0.000 2.090 143 R HA -0.055 4.285 4.340 -0.000 0.000 0.228 143 R C 2.302 178.591 176.300 -0.019 0.000 1.110 143 R CA 0.844 56.933 56.100 -0.018 0.000 0.973 143 R CB -0.082 30.203 30.300 -0.024 0.000 0.869 143 R HN 0.137 nan 8.270 nan 0.000 0.440 144 M N 0.845 120.435 119.600 -0.017 0.000 2.296 144 M HA 0.036 4.516 4.480 -0.000 0.000 0.265 144 M C 0.595 176.893 176.300 -0.004 0.000 1.064 144 M CA 0.999 56.292 55.300 -0.012 0.000 1.109 144 M CB -0.384 32.210 32.600 -0.011 0.000 1.396 144 M HN 0.227 nan 8.290 nan 0.000 0.430 145 A N -0.194 122.627 122.820 0.002 0.000 2.252 145 A HA 0.374 4.694 4.320 -0.000 0.000 0.305 145 A C 1.114 178.692 177.584 -0.010 0.000 1.097 145 A CA 0.213 52.253 52.037 0.006 0.000 0.849 145 A CB 0.812 19.821 19.000 0.016 0.000 1.142 145 A HN 0.538 nan 8.150 nan 0.000 0.499 146 E N -1.685 118.506 120.200 -0.016 0.000 4.976 146 E HA -0.313 4.037 4.350 -0.000 0.000 0.222 146 E C 1.066 177.636 176.600 -0.049 0.000 0.944 146 E CA 2.232 58.616 56.400 -0.028 0.000 1.778 146 E CB -1.747 27.942 29.700 -0.018 0.000 1.790 146 E HN 1.402 nan 8.360 nan 0.000 0.404 147 A N 0.341 123.133 122.820 -0.048 0.000 2.235 147 A HA 0.055 4.375 4.320 -0.000 0.000 0.208 147 A C 1.285 178.807 177.584 -0.103 0.000 1.172 147 A CA 0.908 52.909 52.037 -0.061 0.000 0.786 147 A CB -0.149 18.825 19.000 -0.043 0.000 0.804 147 A HN 0.310 nan 8.150 nan 0.000 0.479 148 N N -0.881 117.745 118.700 -0.124 0.000 2.299 148 N HA 0.067 4.807 4.740 -0.000 0.000 0.246 148 N C 1.014 176.364 175.510 -0.265 0.000 1.254 148 N CA -0.128 52.776 53.050 -0.243 0.000 0.879 148 N CB 0.256 38.673 38.487 -0.116 0.000 1.214 148 N HN 0.534 nan 8.380 nan 0.000 0.510 149 R N 1.166 121.570 120.500 -0.160 0.000 2.316 149 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 149 R C 1.572 177.800 176.300 -0.119 0.000 1.137 149 R CA 1.145 57.185 56.100 -0.099 0.000 1.012 149 R CB 0.079 30.342 30.300 -0.063 0.000 0.859 149 R HN 0.116 nan 8.270 nan 0.000 0.474 150 A N -0.280 122.380 122.820 -0.266 0.000 2.178 150 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 150 A C 0.659 178.264 177.584 0.036 0.000 1.157 150 A CA 0.732 52.642 52.037 -0.212 0.000 0.689 150 A CB -0.240 18.551 19.000 -0.348 0.000 0.787 150 A HN 0.547 nan 8.150 nan 0.000 0.465 151 Y N -1.741 118.534 120.300 -0.041 0.000 2.736 151 Y HA 0.420 4.970 4.550 -0.000 0.000 0.293 151 Y C 1.751 177.538 175.900 -0.189 0.000 1.062 151 Y CA -0.230 57.693 58.100 -0.295 0.000 1.247 151 Y CB 0.278 38.530 38.460 -0.347 0.000 1.200 151 Y HN 0.275 nan 8.280 nan 0.000 0.552 152 A N -0.153 122.765 122.820 0.163 0.000 2.167 152 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 152 A C 1.653 179.361 177.584 0.207 0.000 1.151 152 A CA 0.837 52.957 52.037 0.138 0.000 0.735 152 A CB -0.609 18.448 19.000 0.094 0.000 0.802 152 A HN 0.620 nan 8.150 nan 0.000 0.467 153 H N -2.630 116.467 119.070 0.046 0.000 2.539 153 H HA 0.070 4.626 4.556 -0.000 0.000 0.267 153 H C 0.044 175.586 175.328 0.357 0.000 0.982 153 H CA -0.103 56.038 56.048 0.154 0.000 1.146 153 H CB -0.894 28.953 29.762 0.142 0.000 1.382 153 H HN 0.689 nan 8.280 nan 0.000 0.577 154 Y N 1.496 121.726 120.300 -0.117 0.000 2.867 154 Y HA 0.169 4.719 4.550 -0.000 0.000 0.351 154 Y C 1.576 177.533 175.900 0.096 0.000 1.046 154 Y CA -0.950 57.098 58.100 -0.087 0.000 1.520 154 Y CB 0.311 38.691 38.460 -0.134 0.000 1.337 154 Y HN 0.028 nan 8.280 nan 0.000 0.525 155 R N 1.204 121.855 120.500 0.252 0.000 2.307 155 R HA -0.301 4.039 4.340 -0.000 0.000 0.224 155 R C 0.307 176.775 176.300 0.279 0.000 1.106 155 R CA 2.342 58.566 56.100 0.206 0.000 0.840 155 R CB -0.788 29.606 30.300 0.156 0.000 0.952 155 R HN 0.564 nan 8.270 nan 0.000 0.401 156 W N 0.000 121.327 121.300 0.046 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.363 57.345 0.030 0.000 1.226 156 W CB 0.000 29.481 29.460 0.035 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535