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 1ekj_1_C DATA FIRST_RESID 113 DATA SEQUENCE SDGIPKSEAS ERIKTGFLHF KKEKYDKNPA LYGELAKGQS PPFMVFACSD DATA SEQUENCE SRVCPSHVLD FQPGEAFVVR NVANLVPPYD QAKYAGTGAA IEYAVLHLKV DATA SEQUENCE SNIVVIGHSA CGGIKGLLSF PFDGTYSTDF IEEWVKIGLP AKAKVKAQHG DATA SEQUENCE DAPFAELCTH CEKEAVNASL GNLLTYPFVR EGLVNKTLAL KGGYYDFVKG DATA SEQUENCE SFELWGLEFG LSSTFSV 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 113 S HA 0.000 nan 4.470 nan 0.000 0.327 113 S C 0.000 174.599 174.600 -0.001 0.000 1.055 113 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 113 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 114 D N 1.874 122.273 120.400 -0.001 0.000 2.686 114 D HA -0.164 4.475 4.640 -0.003 0.000 0.235 114 D C 1.240 177.539 176.300 -0.001 0.000 1.160 114 D CA 1.959 55.959 54.000 -0.001 0.000 0.645 114 D CB -1.735 39.064 40.800 -0.001 0.000 1.039 114 D HN 1.506 nan 8.370 nan 0.000 0.423 115 G N -1.215 107.584 108.800 -0.001 0.000 2.241 115 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.244 115 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.244 115 G C 0.296 175.195 174.900 -0.002 0.000 0.998 115 G CA 0.198 45.297 45.100 -0.002 0.000 0.621 115 G HN 0.426 nan 8.290 nan 0.000 0.519 116 I N 4.222 124.790 120.570 -0.002 0.000 2.352 116 I HA 0.407 4.575 4.170 -0.003 0.000 0.290 116 I C -1.094 175.022 176.117 -0.002 0.000 1.036 116 I CA -2.503 58.795 61.300 -0.002 0.000 1.336 116 I CB 0.997 38.996 38.000 -0.002 0.000 1.407 116 I HN 0.008 nan 8.210 nan 0.000 0.497 117 P HA 0.217 nan 4.420 nan 0.000 0.274 117 P C -0.805 176.493 177.300 -0.003 0.000 1.231 117 P CA -0.482 62.616 63.100 -0.003 0.000 0.790 117 P CB 1.130 32.828 31.700 -0.003 0.000 0.951 118 K N 0.527 120.925 120.400 -0.003 0.000 2.422 118 K HA 0.310 4.629 4.320 -0.003 0.000 0.251 118 K C -0.609 175.989 176.600 -0.004 0.000 0.933 118 K CA -0.679 55.607 56.287 -0.003 0.000 0.798 118 K CB 2.278 34.777 32.500 -0.002 0.000 1.238 118 K HN 0.390 nan 8.250 nan 0.000 0.428 119 S N 2.330 118.027 115.700 -0.005 0.000 2.422 119 S HA 0.083 4.551 4.470 -0.003 0.000 0.283 119 S C 0.924 175.521 174.600 -0.005 0.000 1.163 119 S CA -0.080 58.116 58.200 -0.006 0.000 1.054 119 S CB 0.291 63.487 63.200 -0.008 0.000 0.967 119 S HN 0.467 nan 8.310 nan 0.000 0.499 120 E N 3.869 124.066 120.200 -0.005 0.000 2.085 120 E HA -0.181 4.168 4.350 -0.003 0.000 0.194 120 E C 2.247 178.844 176.600 -0.005 0.000 0.994 120 E CA 1.396 57.793 56.400 -0.004 0.000 0.801 120 E CB -0.222 29.475 29.700 -0.005 0.000 0.743 120 E HN 0.852 nan 8.360 nan 0.000 0.453 121 A N 1.140 123.956 122.820 -0.007 0.000 1.877 121 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 121 A C 2.398 179.978 177.584 -0.008 0.000 1.186 121 A CA 1.803 53.835 52.037 -0.009 0.000 0.620 121 A CB -0.539 18.454 19.000 -0.012 0.000 0.822 121 A HN 0.125 nan 8.150 nan 0.000 0.443 122 S N -0.642 115.052 115.700 -0.009 0.000 2.382 122 S HA -0.142 4.327 4.470 -0.003 0.000 0.228 122 S C 1.977 176.578 174.600 0.001 0.000 1.027 122 S CA 1.573 59.768 58.200 -0.008 0.000 0.991 122 S CB -0.264 62.929 63.200 -0.012 0.000 0.823 122 S HN 0.628 nan 8.310 nan 0.000 0.469 123 E N 1.347 121.549 120.200 0.003 0.000 2.072 123 E HA -0.078 4.271 4.350 -0.003 0.000 0.191 123 E C 2.103 178.713 176.600 0.017 0.000 0.985 123 E CA 0.875 57.282 56.400 0.011 0.000 0.801 123 E CB -0.150 29.554 29.700 0.007 0.000 0.750 123 E HN 0.220 nan 8.360 nan 0.000 0.452 124 R N 0.496 121.002 120.500 0.010 0.000 2.091 124 R HA -0.046 4.292 4.340 -0.003 0.000 0.238 124 R C 2.130 178.445 176.300 0.024 0.000 1.136 124 R CA 1.558 57.664 56.100 0.010 0.000 0.959 124 R CB -0.776 29.524 30.300 0.000 0.000 0.856 124 R HN 0.284 nan 8.270 nan 0.000 0.437 125 I N 0.488 121.071 120.570 0.021 0.000 2.226 125 I HA -0.271 3.897 4.170 -0.003 0.000 0.245 125 I C 2.545 178.709 176.117 0.078 0.000 1.100 125 I CA 1.554 62.874 61.300 0.034 0.000 1.374 125 I CB -0.346 37.657 38.000 0.004 0.000 1.057 125 I HN 0.263 nan 8.210 nan 0.000 0.413 126 K N 0.486 120.925 120.400 0.066 0.000 2.026 126 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 126 K C 2.118 178.796 176.600 0.130 0.000 1.048 126 K CA 1.941 58.288 56.287 0.100 0.000 0.929 126 K CB -0.111 32.425 32.500 0.059 0.000 0.713 126 K HN 0.214 nan 8.250 nan 0.000 0.439 127 T N 0.090 114.696 114.554 0.087 0.000 2.684 127 T HA -0.143 4.206 4.350 -0.003 0.000 0.267 127 T C 1.738 176.506 174.700 0.114 0.000 1.036 127 T CA 1.571 63.720 62.100 0.082 0.000 1.148 127 T CB -0.585 68.310 68.868 0.045 0.000 0.863 127 T HN 0.541 nan 8.240 nan 0.000 0.436 128 G N 0.405 109.269 108.800 0.106 0.000 2.421 128 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.216 128 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.216 128 G C 1.372 176.391 174.900 0.199 0.000 1.171 128 G CA 0.479 45.651 45.100 0.121 0.000 0.775 128 G HN 0.466 nan 8.290 nan 0.000 0.543 129 F N 1.269 121.272 119.950 0.088 0.000 2.134 129 F HA 0.064 4.589 4.527 -0.003 0.000 0.299 129 F C 2.434 178.330 175.800 0.159 0.000 1.097 129 F CA 1.017 59.090 58.000 0.123 0.000 1.264 129 F CB -0.204 38.827 39.000 0.051 0.000 1.001 129 F HN 0.030 nan 8.300 nan 0.000 0.479 130 L N -0.640 120.618 121.223 0.058 0.000 2.131 130 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 130 L C 2.679 179.491 176.870 -0.096 0.000 1.092 130 L CA 1.481 56.290 54.840 -0.051 0.000 0.759 130 L CB -1.005 41.085 42.059 0.052 0.000 0.903 130 L HN 0.316 nan 8.230 nan 0.000 0.435 131 H N -0.098 118.929 119.070 -0.071 0.000 2.333 131 H HA -0.222 4.333 4.556 -0.003 0.000 0.302 131 H C 2.191 177.480 175.328 -0.065 0.000 1.075 131 H CA 1.900 57.920 56.048 -0.046 0.000 1.348 131 H CB -0.048 29.719 29.762 0.008 0.000 1.393 131 H HN 0.327 nan 8.280 nan 0.000 0.509 132 F N 2.123 122.005 119.950 -0.113 0.000 2.134 132 F HA -0.115 4.410 4.527 -0.003 0.000 0.299 132 F C 2.499 178.103 175.800 -0.326 0.000 1.097 132 F CA 1.835 59.729 58.000 -0.178 0.000 1.264 132 F CB -0.266 38.626 39.000 -0.179 0.000 1.001 132 F HN 0.027 nan 8.300 nan 0.000 0.479 133 K N 1.014 120.979 120.400 -0.724 0.000 2.026 133 K HA -0.203 4.116 4.320 -0.003 0.000 0.208 133 K C 2.272 178.577 176.600 -0.491 0.000 1.048 133 K CA 1.916 57.732 56.287 -0.785 0.000 0.929 133 K CB -0.455 31.637 32.500 -0.679 0.000 0.713 133 K HN 0.348 nan 8.250 nan 0.000 0.439 134 K N -0.201 119.972 120.400 -0.379 0.000 2.031 134 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 134 K C 1.483 177.911 176.600 -0.288 0.000 1.049 134 K CA 1.375 57.493 56.287 -0.282 0.000 0.939 134 K CB 0.099 32.458 32.500 -0.235 0.000 0.717 134 K HN 0.077 nan 8.250 nan 0.000 0.438 135 E N 0.169 120.149 120.200 -0.366 0.000 2.385 135 E HA -0.035 4.313 4.350 -0.003 0.000 0.194 135 E C 1.167 177.639 176.600 -0.213 0.000 1.013 135 E CA 0.802 57.026 56.400 -0.294 0.000 0.866 135 E CB 0.547 30.005 29.700 -0.402 0.000 0.832 135 E HN 0.294 nan 8.360 nan 0.000 0.500 136 K N -1.062 119.151 120.400 -0.312 0.000 2.524 136 K HA 0.105 4.424 4.320 -0.003 0.000 0.210 136 K C 1.912 178.293 176.600 -0.365 0.000 1.340 136 K CA -0.135 56.008 56.287 -0.239 0.000 0.880 136 K CB -0.113 32.329 32.500 -0.096 0.000 1.616 136 K HN -0.106 nan 8.250 nan 0.000 0.457 137 Y N 3.022 122.677 120.300 -1.075 0.000 2.070 137 Y HA -0.288 4.261 4.550 -0.003 0.000 0.280 137 Y C 1.653 177.225 175.900 -0.547 0.000 1.148 137 Y CA 2.034 59.416 58.100 -1.196 0.000 1.125 137 Y CB -0.014 37.633 38.460 -1.355 0.000 0.975 137 Y HN 0.109 nan 8.280 nan 0.000 0.492 138 D N -0.212 120.071 120.400 -0.196 0.000 2.264 138 D HA -0.113 4.526 4.640 -0.003 0.000 0.208 138 D C 1.444 177.676 176.300 -0.113 0.000 0.966 138 D CA 1.274 55.210 54.000 -0.106 0.000 0.864 138 D CB -0.154 40.590 40.800 -0.094 0.000 0.933 138 D HN 0.422 nan 8.370 nan 0.000 0.499 139 K N 0.152 120.478 120.400 -0.125 0.000 2.417 139 K HA 0.141 4.459 4.320 -0.003 0.000 0.196 139 K C 0.208 176.785 176.600 -0.038 0.000 1.023 139 K CA 0.051 56.293 56.287 -0.076 0.000 1.122 139 K CB 0.598 33.052 32.500 -0.077 0.000 0.850 139 K HN -0.025 nan 8.250 nan 0.000 0.521 140 N N 1.006 119.694 118.700 -0.020 0.000 2.646 140 N HA 0.071 4.810 4.740 -0.003 0.000 0.303 140 N C -2.324 173.208 175.510 0.036 0.000 1.921 140 N CA -0.802 52.274 53.050 0.043 0.000 0.872 140 N CB 1.225 39.795 38.487 0.139 0.000 1.327 140 N HN -0.007 nan 8.380 nan 0.000 0.492 141 P HA -0.181 nan 4.420 nan 0.000 0.216 141 P C 1.292 178.565 177.300 -0.044 0.000 1.150 141 P CA 1.164 64.225 63.100 -0.065 0.000 0.843 141 P CB 0.524 32.193 31.700 -0.051 0.000 0.787 142 A N 0.576 123.372 122.820 -0.040 0.000 1.841 142 A HA -0.134 4.185 4.320 -0.003 0.000 0.214 142 A C 2.453 179.994 177.584 -0.071 0.000 1.195 142 A CA 1.226 53.236 52.037 -0.045 0.000 0.611 142 A CB -1.643 17.333 19.000 -0.040 0.000 0.835 142 A HN 0.127 nan 8.150 nan 0.000 0.443 143 L N -1.460 119.696 121.223 -0.111 0.000 1.956 143 L HA -0.267 4.071 4.340 -0.003 0.000 0.216 143 L C 2.627 179.321 176.870 -0.294 0.000 1.073 143 L CA 2.419 57.124 54.840 -0.224 0.000 0.762 143 L CB -0.660 41.196 42.059 -0.339 0.000 0.889 143 L HN 0.572 nan 8.230 nan 0.000 0.433 144 Y N -0.276 119.926 120.300 -0.163 0.000 2.333 144 Y HA -0.155 4.393 4.550 -0.003 0.000 0.290 144 Y C 2.476 178.297 175.900 -0.131 0.000 1.144 144 Y CA 1.084 59.058 58.100 -0.209 0.000 1.228 144 Y CB -0.706 37.399 38.460 -0.591 0.000 0.985 144 Y HN 0.293 nan 8.280 nan 0.000 0.542 145 G N -0.527 108.268 108.800 -0.007 0.000 2.448 145 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.218 145 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.218 145 G C 1.572 176.477 174.900 0.007 0.000 1.135 145 G CA 0.654 45.760 45.100 0.009 0.000 0.784 145 G HN 0.225 nan 8.290 nan 0.000 0.543 146 E N 0.325 120.510 120.200 -0.023 0.000 2.086 146 E HA 0.090 4.439 4.350 -0.003 0.000 0.190 146 E C 2.691 179.284 176.600 -0.011 0.000 0.975 146 E CA 0.180 56.567 56.400 -0.022 0.000 0.813 146 E CB -0.232 29.442 29.700 -0.043 0.000 0.768 146 E HN 0.407 nan 8.360 nan 0.000 0.457 147 L N 0.570 121.777 121.223 -0.027 0.000 2.141 147 L HA -0.085 4.254 4.340 -0.003 0.000 0.209 147 L C 2.414 179.326 176.870 0.070 0.000 1.094 147 L CA 0.876 55.720 54.840 0.005 0.000 0.763 147 L CB -0.502 41.536 42.059 -0.034 0.000 0.908 147 L HN 0.034 nan 8.230 nan 0.000 0.437 148 A N 0.167 123.044 122.820 0.094 0.000 2.076 148 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 148 A C 2.257 179.888 177.584 0.080 0.000 1.160 148 A CA 1.568 53.675 52.037 0.116 0.000 0.653 148 A CB -0.266 18.809 19.000 0.125 0.000 0.801 148 A HN 0.385 nan 8.150 nan 0.000 0.455 149 K N -1.675 118.758 120.400 0.055 0.000 2.323 149 K HA 0.322 4.640 4.320 -0.003 0.000 0.197 149 K C 0.781 177.404 176.600 0.038 0.000 1.043 149 K CA 0.557 56.868 56.287 0.041 0.000 0.997 149 K CB 0.314 32.830 32.500 0.026 0.000 0.807 149 K HN 0.494 nan 8.250 nan 0.000 0.497 150 G N 1.045 109.870 108.800 0.040 0.000 2.316 150 G HA2 0.115 4.073 3.960 -0.003 0.000 0.296 150 G HA3 0.115 4.073 3.960 -0.003 0.000 0.296 150 G C -2.138 172.784 174.900 0.037 0.000 1.399 150 G CA -0.938 44.186 45.100 0.040 0.000 0.833 150 G HN 0.092 nan 8.290 nan 0.000 0.565 151 Q N -1.637 118.186 119.800 0.039 0.000 2.397 151 Q HA 0.752 5.091 4.340 -0.003 0.000 0.275 151 Q C -0.778 175.226 176.000 0.007 0.000 1.090 151 Q CA -0.711 55.114 55.803 0.037 0.000 0.809 151 Q CB 2.274 31.059 28.738 0.079 0.000 1.362 151 Q HN 1.171 nan 8.270 nan 0.000 0.431 152 S N 0.082 115.780 115.700 -0.003 0.000 2.472 152 S HA 0.360 4.828 4.470 -0.003 0.000 0.191 152 S C -2.453 172.133 174.600 -0.023 0.000 1.244 152 S CA -0.952 57.230 58.200 -0.031 0.000 1.227 152 S CB 0.156 63.334 63.200 -0.037 0.000 1.381 152 S HN 0.659 nan 8.310 nan 0.000 0.394 153 P HA 0.230 nan 4.420 nan 0.000 0.268 153 P C -2.192 175.091 177.300 -0.028 0.000 1.204 153 P CA -0.799 62.315 63.100 0.023 0.000 0.768 153 P CB 0.898 32.636 31.700 0.063 0.000 0.842 154 P HA 0.103 nan 4.420 nan 0.000 0.245 154 P C -0.155 176.904 177.300 -0.402 0.000 1.203 154 P CA 0.568 63.516 63.100 -0.254 0.000 0.792 154 P CB 0.307 31.800 31.700 -0.345 0.000 0.997 155 F N 0.280 120.203 119.950 -0.045 0.000 2.492 155 F HA 0.556 5.081 4.527 -0.003 0.000 0.327 155 F C 0.694 176.458 175.800 -0.060 0.000 1.079 155 F CA -1.287 56.679 58.000 -0.056 0.000 0.967 155 F CB 1.742 40.667 39.000 -0.124 0.000 1.169 155 F HN -0.323 nan 8.300 nan 0.000 0.472 156 M N 3.461 123.181 119.600 0.199 0.000 2.253 156 M HA 0.734 5.212 4.480 -0.003 0.000 0.314 156 M C -2.158 174.224 176.300 0.137 0.000 1.019 156 M CA -0.499 54.902 55.300 0.168 0.000 0.932 156 M CB 1.373 34.078 32.600 0.174 0.000 1.606 156 M HN 0.384 nan 8.290 nan 0.000 0.430 157 V N 5.331 125.252 119.914 0.010 0.000 2.604 157 V HA 0.551 4.669 4.120 -0.003 0.000 0.305 157 V C -1.196 174.859 176.094 -0.064 0.000 1.043 157 V CA -0.475 61.843 62.300 0.030 0.000 0.888 157 V CB 2.025 33.832 31.823 -0.027 0.000 0.995 157 V HN 0.771 nan 8.190 nan 0.000 0.429 158 F N 2.922 122.911 119.950 0.065 0.000 2.426 158 F HA 0.806 5.331 4.527 -0.003 0.000 0.348 158 F C 0.426 176.278 175.800 0.087 0.000 1.124 158 F CA -0.143 57.898 58.000 0.068 0.000 1.008 158 F CB 1.836 40.881 39.000 0.075 0.000 1.139 158 F HN 0.627 nan 8.300 nan 0.000 0.452 159 A N 2.283 125.238 122.820 0.226 0.000 2.566 159 A HA 0.601 4.919 4.320 -0.003 0.000 0.292 159 A C -1.227 176.478 177.584 0.201 0.000 1.112 159 A CA -0.768 51.390 52.037 0.201 0.000 0.707 159 A CB 1.024 20.097 19.000 0.122 0.000 1.302 159 A HN 0.804 nan 8.150 nan 0.000 0.409 160 C N 0.266 119.704 119.300 0.230 0.000 2.652 160 C HA 0.414 4.872 4.460 -0.003 0.000 0.412 160 C C 1.985 177.052 174.990 0.128 0.000 1.294 160 C CA 0.436 59.594 59.018 0.234 0.000 2.127 160 C CB 0.220 28.182 27.740 0.371 0.000 2.691 160 C HN 0.858 nan 8.230 nan 0.000 0.615 161 S N 1.632 117.400 115.700 0.113 0.000 2.447 161 S HA -0.097 4.371 4.470 -0.003 0.000 0.233 161 S C 0.647 175.270 174.600 0.039 0.000 1.006 161 S CA 0.614 58.842 58.200 0.047 0.000 0.957 161 S CB -0.460 62.756 63.200 0.028 0.000 0.773 161 S HN 0.948 nan 8.310 nan 0.000 0.507 162 D N 2.164 122.610 120.400 0.077 0.000 2.877 162 D HA -0.086 4.552 4.640 -0.003 0.000 0.220 162 D C 1.132 177.429 176.300 -0.006 0.000 1.089 162 D CA 0.528 54.558 54.000 0.050 0.000 0.811 162 D CB 0.589 41.410 40.800 0.036 0.000 1.162 162 D HN 0.321 nan 8.370 nan 0.000 0.513 163 S N 3.853 119.547 115.700 -0.010 0.000 2.537 163 S HA -0.125 4.343 4.470 -0.003 0.000 0.240 163 S C 1.474 176.049 174.600 -0.042 0.000 0.981 163 S CA 0.562 58.745 58.200 -0.027 0.000 0.948 163 S CB 0.065 63.250 63.200 -0.025 0.000 0.759 163 S HN 0.567 nan 8.310 nan 0.000 0.531 164 R N 0.668 121.125 120.500 -0.072 0.000 2.312 164 R HA 0.210 4.548 4.340 -0.003 0.000 0.205 164 R C 0.988 177.309 176.300 0.035 0.000 0.904 164 R CA 0.683 56.715 56.100 -0.112 0.000 1.052 164 R CB 0.464 30.524 30.300 -0.401 0.000 1.014 164 R HN 0.521 nan 8.270 nan 0.000 0.503 165 V N -1.768 118.164 119.914 0.030 0.000 2.940 165 V HA 0.219 4.337 4.120 -0.003 0.000 0.366 165 V C 0.330 176.417 176.094 -0.011 0.000 1.353 165 V CA -1.281 61.065 62.300 0.077 0.000 1.232 165 V CB -0.677 31.174 31.823 0.048 0.000 1.278 165 V HN 0.149 nan 8.190 nan 0.000 0.546 166 C N 1.610 120.882 119.300 -0.047 0.000 2.531 166 C HA 0.210 4.669 4.460 -0.003 0.000 0.401 166 C C 0.152 175.069 174.990 -0.122 0.000 1.473 166 C CA -0.467 58.474 59.018 -0.127 0.000 1.472 166 C CB -0.600 26.969 27.740 -0.285 0.000 2.429 166 C HN 0.550 nan 8.230 nan 0.000 0.620 167 P HA -0.157 nan 4.420 nan 0.000 0.217 167 P C 1.645 178.974 177.300 0.047 0.000 1.148 167 P CA 1.656 64.771 63.100 0.025 0.000 0.828 167 P CB 0.034 31.799 31.700 0.107 0.000 0.783 168 S N -0.586 115.097 115.700 -0.027 0.000 2.359 168 S HA -0.213 4.256 4.470 -0.003 0.000 0.222 168 S C 1.909 176.498 174.600 -0.019 0.000 1.038 168 S CA 1.494 59.684 58.200 -0.017 0.000 1.051 168 S CB -1.132 61.971 63.200 -0.161 0.000 0.944 168 S HN 0.318 nan 8.310 nan 0.000 0.433 169 H N 0.654 119.690 119.070 -0.056 0.000 2.270 169 H HA 0.027 4.581 4.556 -0.003 0.000 0.299 169 H C 2.426 177.649 175.328 -0.176 0.000 1.077 169 H CA 1.353 57.344 56.048 -0.095 0.000 1.294 169 H CB -1.163 28.550 29.762 -0.081 0.000 1.371 169 H HN 0.206 nan 8.280 nan 0.000 0.491 170 V N 1.016 120.867 119.914 -0.105 0.000 2.324 170 V HA -0.208 3.911 4.120 -0.003 0.000 0.250 170 V C 2.302 178.159 176.094 -0.396 0.000 1.060 170 V CA 1.609 63.716 62.300 -0.321 0.000 1.042 170 V CB -0.466 31.040 31.823 -0.528 0.000 0.650 170 V HN 0.266 nan 8.190 nan 0.000 0.450 171 L N -0.641 120.315 121.223 -0.445 0.000 2.857 171 L HA 0.302 4.641 4.340 -0.003 0.000 0.249 171 L C 0.666 177.129 176.870 -0.677 0.000 1.172 171 L CA 0.119 54.529 54.840 -0.716 0.000 0.980 171 L CB -0.100 41.309 42.059 -1.084 0.000 1.299 171 L HN 0.359 nan 8.230 nan 0.000 0.535 172 D N 0.711 120.895 120.400 -0.359 0.000 2.708 172 D HA -0.259 4.380 4.640 -0.003 0.000 0.236 172 D C -0.142 176.051 176.300 -0.180 0.000 1.146 172 D CA 0.555 54.434 54.000 -0.202 0.000 0.662 172 D CB -1.196 39.490 40.800 -0.189 0.000 1.059 172 D HN 0.139 nan 8.370 nan 0.000 0.428 173 F N 0.658 120.538 119.950 -0.117 0.000 2.495 173 F HA 0.193 4.718 4.527 -0.003 0.000 0.365 173 F C 1.513 177.286 175.800 -0.046 0.000 1.090 173 F CA -0.328 57.606 58.000 -0.110 0.000 1.235 173 F CB 0.662 39.577 39.000 -0.141 0.000 1.119 173 F HN -0.074 nan 8.300 nan 0.000 0.562 174 Q N 5.221 125.150 119.800 0.215 0.000 2.227 174 Q HA 0.289 4.628 4.340 -0.003 0.000 0.245 174 Q C -2.253 173.805 176.000 0.098 0.000 0.926 174 Q CA -2.535 53.344 55.803 0.127 0.000 0.895 174 Q CB 0.418 29.205 28.738 0.080 0.000 1.230 174 Q HN 0.290 nan 8.270 nan 0.000 0.450 175 P HA -0.012 nan 4.420 nan 0.000 0.262 175 P C 0.423 177.725 177.300 0.004 0.000 1.182 175 P CA 0.986 64.120 63.100 0.058 0.000 0.761 175 P CB 0.413 32.184 31.700 0.118 0.000 0.795 176 G N 2.988 111.800 108.800 0.019 0.000 2.213 176 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.226 176 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.226 176 G C 0.891 175.813 174.900 0.036 0.000 0.992 176 G CA 0.106 45.216 45.100 0.017 0.000 0.632 176 G HN 0.525 nan 8.290 nan 0.000 0.511 177 E N 0.008 120.234 120.200 0.044 0.000 2.140 177 E HA 0.453 4.801 4.350 -0.003 0.000 0.191 177 E C 1.168 177.764 176.600 -0.005 0.000 0.973 177 E CA 0.818 57.272 56.400 0.089 0.000 0.829 177 E CB 0.301 30.120 29.700 0.197 0.000 0.781 177 E HN 0.778 nan 8.360 nan 0.000 0.466 178 A N 0.984 123.683 122.820 -0.202 0.000 2.353 178 A HA 0.399 4.717 4.320 -0.003 0.000 0.299 178 A C -1.412 176.102 177.584 -0.117 0.000 1.089 178 A CA -0.575 51.263 52.037 -0.332 0.000 0.736 178 A CB 0.470 18.831 19.000 -1.064 0.000 1.195 178 A HN 0.161 nan 8.150 nan 0.000 0.447 179 F N 3.929 123.784 119.950 -0.159 0.000 2.421 179 F HA 0.536 5.061 4.527 -0.003 0.000 0.358 179 F C -0.370 175.323 175.800 -0.179 0.000 1.115 179 F CA -0.032 57.897 58.000 -0.117 0.000 1.160 179 F CB 0.855 39.822 39.000 -0.054 0.000 1.123 179 F HN 0.324 nan 8.300 nan 0.000 0.508 180 V N 6.890 126.515 119.914 -0.482 0.000 2.513 180 V HA 0.501 4.619 4.120 -0.003 0.000 0.299 180 V C -0.630 175.141 176.094 -0.539 0.000 1.035 180 V CA -0.912 61.136 62.300 -0.420 0.000 0.889 180 V CB 1.697 33.341 31.823 -0.300 0.000 0.988 180 V HN 0.508 nan 8.190 nan 0.000 0.440 181 V N 5.476 125.079 119.914 -0.518 0.000 2.448 181 V HA 0.571 4.689 4.120 -0.003 0.000 0.295 181 V C -0.128 175.812 176.094 -0.255 0.000 1.025 181 V CA -0.663 61.337 62.300 -0.498 0.000 0.859 181 V CB 1.845 33.144 31.823 -0.873 0.000 0.988 181 V HN 0.828 nan 8.190 nan 0.000 0.431 182 R N 4.051 124.467 120.500 -0.141 0.000 2.480 182 R HA 0.645 4.983 4.340 -0.003 0.000 0.306 182 R C -0.873 175.436 176.300 0.015 0.000 0.958 182 R CA -0.604 55.481 56.100 -0.026 0.000 0.861 182 R CB 2.003 32.270 30.300 -0.054 0.000 1.171 182 R HN 0.966 nan 8.270 nan 0.000 0.445 183 N N -0.941 117.829 118.700 0.115 0.000 3.039 183 N HA 0.158 4.896 4.740 -0.003 0.000 0.257 183 N C -1.148 174.476 175.510 0.191 0.000 1.497 183 N CA -0.888 52.216 53.050 0.089 0.000 0.861 183 N CB 0.734 39.292 38.487 0.119 0.000 1.479 183 N HN 0.079 nan 8.380 nan 0.000 0.547 184 V N 0.567 120.576 119.914 0.160 0.000 2.458 184 V HA 0.363 4.481 4.120 -0.003 0.000 0.287 184 V C 1.237 177.618 176.094 0.479 0.000 1.009 184 V CA 0.894 63.368 62.300 0.292 0.000 1.091 184 V CB -0.594 31.386 31.823 0.261 0.000 0.960 184 V HN 1.238 nan 8.190 nan 0.000 0.476 185 A N 5.078 128.104 122.820 0.345 0.000 2.899 185 A HA -0.230 4.089 4.320 -0.003 0.000 0.257 185 A C 0.913 178.656 177.584 0.265 0.000 1.335 185 A CA 1.124 53.328 52.037 0.278 0.000 0.924 185 A CB -2.493 16.642 19.000 0.226 0.000 1.105 185 A HN 2.419 nan 8.150 nan 0.000 0.765 186 N N -2.740 116.153 118.700 0.321 0.000 2.716 186 N HA -0.147 4.591 4.740 -0.003 0.000 0.250 186 N C -0.345 175.301 175.510 0.226 0.000 1.033 186 N CA 1.482 54.721 53.050 0.316 0.000 0.727 186 N CB -2.169 36.489 38.487 0.286 0.000 0.950 186 N HN 0.921 nan 8.380 nan 0.000 0.541 187 L N -0.283 121.082 121.223 0.237 0.000 2.349 187 L HA 0.460 4.798 4.340 -0.003 0.000 0.275 187 L C 0.298 177.097 176.870 -0.119 0.000 1.115 187 L CA -1.078 53.753 54.840 -0.015 0.000 0.820 187 L CB 1.258 43.166 42.059 -0.252 0.000 1.135 187 L HN 0.080 nan 8.230 nan 0.000 0.445 188 V N 4.694 124.407 119.914 -0.335 0.000 2.293 188 V HA 0.302 4.421 4.120 -0.003 0.000 0.275 188 V C -1.911 173.992 176.094 -0.318 0.000 1.021 188 V CA -1.480 60.556 62.300 -0.440 0.000 0.815 188 V CB 0.972 32.413 31.823 -0.637 0.000 1.025 188 V HN 0.616 nan 8.190 nan 0.000 0.448 189 P HA 0.364 nan 4.420 nan 0.000 0.276 189 P C -2.708 174.489 177.300 -0.171 0.000 1.261 189 P CA -1.841 60.933 63.100 -0.542 0.000 0.800 189 P CB 0.637 31.495 31.700 -1.404 0.000 1.066 190 P HA 0.056 nan 4.420 nan 0.000 0.274 190 P C -0.341 176.966 177.300 0.012 0.000 1.246 190 P CA -0.315 62.776 63.100 -0.014 0.000 0.795 190 P CB 0.274 31.962 31.700 -0.019 0.000 1.006 191 Y N 1.163 121.145 120.300 -0.529 0.000 2.804 191 Y HA -0.007 4.542 4.550 -0.003 0.000 0.338 191 Y C 0.198 176.066 175.900 -0.054 0.000 1.252 191 Y CA 1.094 58.862 58.100 -0.552 0.000 1.576 191 Y CB -0.182 37.821 38.460 -0.763 0.000 1.223 191 Y HN 0.275 nan 8.280 nan 0.000 0.536 192 D N 5.854 126.285 120.400 0.050 0.000 2.452 192 D HA 0.061 4.699 4.640 -0.003 0.000 0.226 192 D C -0.193 176.123 176.300 0.027 0.000 1.366 192 D CA -0.348 53.736 54.000 0.140 0.000 0.986 192 D CB 1.271 42.197 40.800 0.210 0.000 1.420 192 D HN 0.790 nan 8.370 nan 0.000 0.583 193 Q N 1.332 121.129 119.800 -0.004 0.000 2.364 193 Q HA -0.013 4.325 4.340 -0.003 0.000 0.207 193 Q C 1.616 177.632 176.000 0.027 0.000 0.970 193 Q CA 1.330 57.134 55.803 0.002 0.000 0.888 193 Q CB 0.404 29.169 28.738 0.046 0.000 0.951 193 Q HN 0.477 nan 8.270 nan 0.000 0.469 194 A N 0.445 123.276 122.820 0.017 0.000 2.014 194 A HA 0.018 4.336 4.320 -0.003 0.000 0.210 194 A C 1.645 179.197 177.584 -0.053 0.000 1.188 194 A CA 0.528 52.562 52.037 -0.005 0.000 0.731 194 A CB 0.323 19.323 19.000 -0.000 0.000 0.858 194 A HN 0.069 nan 8.150 nan 0.000 0.464 195 K N -2.130 118.182 120.400 -0.146 0.000 2.365 195 K HA 0.207 4.525 4.320 -0.003 0.000 0.195 195 K C -0.463 175.913 176.600 -0.374 0.000 1.079 195 K CA 0.446 56.520 56.287 -0.355 0.000 0.979 195 K CB 0.422 32.493 32.500 -0.714 0.000 0.929 195 K HN 0.545 nan 8.250 nan 0.000 0.523 196 Y N -0.247 120.141 120.300 0.147 0.000 2.634 196 Y HA 0.317 4.865 4.550 -0.003 0.000 0.292 196 Y C 1.109 177.104 175.900 0.158 0.000 0.996 196 Y CA -0.725 57.495 58.100 0.199 0.000 1.165 196 Y CB 0.887 39.480 38.460 0.222 0.000 1.194 196 Y HN -0.002 nan 8.280 nan 0.000 0.585 197 A N 0.218 123.162 122.820 0.207 0.000 1.969 197 A HA -0.080 4.239 4.320 -0.003 0.000 0.218 197 A C 2.361 180.040 177.584 0.158 0.000 1.169 197 A CA 1.866 53.992 52.037 0.148 0.000 0.635 197 A CB -0.835 18.215 19.000 0.084 0.000 0.810 197 A HN 0.675 nan 8.150 nan 0.000 0.445 198 G N -0.991 107.906 108.800 0.162 0.000 2.418 198 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.217 198 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.217 198 G C 1.559 176.565 174.900 0.176 0.000 1.158 198 G CA 1.629 46.803 45.100 0.122 0.000 0.771 198 G HN 0.427 nan 8.290 nan 0.000 0.545 199 T N 0.843 115.561 114.554 0.274 0.000 2.777 199 T HA 0.000 4.348 4.350 -0.003 0.000 0.266 199 T C 2.503 177.368 174.700 0.275 0.000 1.040 199 T CA 1.347 63.644 62.100 0.329 0.000 1.141 199 T CB -0.481 68.618 68.868 0.386 0.000 0.868 199 T HN 0.341 nan 8.240 nan 0.000 0.444 200 G N 0.959 109.936 108.800 0.294 0.000 2.422 200 G HA2 0.002 3.960 3.960 -0.003 0.000 0.218 200 G HA3 0.002 3.960 3.960 -0.003 0.000 0.218 200 G C 1.784 176.837 174.900 0.255 0.000 1.140 200 G CA 0.831 46.126 45.100 0.325 0.000 0.775 200 G HN 0.566 nan 8.290 nan 0.000 0.545 201 A N 1.082 124.010 122.820 0.179 0.000 1.930 201 A HA 0.354 4.673 4.320 -0.003 0.000 0.217 201 A C 2.783 180.461 177.584 0.156 0.000 1.175 201 A CA 2.020 54.131 52.037 0.123 0.000 0.627 201 A CB -0.658 18.383 19.000 0.069 0.000 0.815 201 A HN 0.665 nan 8.150 nan 0.000 0.443 202 A N 0.212 123.145 122.820 0.188 0.000 1.873 202 A HA -0.067 4.252 4.320 -0.003 0.000 0.215 202 A C 2.109 179.869 177.584 0.293 0.000 1.186 202 A CA 1.511 53.717 52.037 0.282 0.000 0.616 202 A CB -0.629 18.473 19.000 0.169 0.000 0.823 202 A HN 0.487 nan 8.150 nan 0.000 0.442 203 I N -0.622 120.089 120.570 0.235 0.000 2.226 203 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 203 I C 2.589 178.810 176.117 0.173 0.000 1.100 203 I CA 1.819 63.250 61.300 0.218 0.000 1.374 203 I CB -0.421 37.650 38.000 0.118 0.000 1.057 203 I HN 0.536 nan 8.210 nan 0.000 0.413 204 E N 0.600 120.854 120.200 0.089 0.000 2.077 204 E HA -0.286 4.062 4.350 -0.003 0.000 0.193 204 E C 2.292 178.822 176.600 -0.117 0.000 0.989 204 E CA 1.422 57.612 56.400 -0.350 0.000 0.800 204 E CB -0.169 29.304 29.700 -0.379 0.000 0.746 204 E HN 0.488 nan 8.360 nan 0.000 0.452 205 Y N 0.541 120.762 120.300 -0.132 0.000 2.200 205 Y HA -0.143 4.406 4.550 -0.003 0.000 0.290 205 Y C 2.073 177.809 175.900 -0.273 0.000 1.137 205 Y CA 1.704 59.698 58.100 -0.176 0.000 1.163 205 Y CB -0.423 37.919 38.460 -0.196 0.000 0.988 205 Y HN 0.147 nan 8.280 nan 0.000 0.518 206 A N -0.854 121.779 122.820 -0.313 0.000 1.873 206 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 206 A C 2.307 179.724 177.584 -0.279 0.000 1.186 206 A CA 2.074 53.810 52.037 -0.502 0.000 0.616 206 A CB -1.265 17.521 19.000 -0.356 0.000 0.823 206 A HN 0.302 nan 8.150 nan 0.000 0.442 207 V N -0.132 119.701 119.914 -0.134 0.000 2.255 207 V HA -0.183 3.936 4.120 -0.003 0.000 0.243 207 V C 2.495 178.502 176.094 -0.147 0.000 1.038 207 V CA 1.931 64.186 62.300 -0.075 0.000 1.008 207 V CB -0.707 31.169 31.823 0.090 0.000 0.645 207 V HN 0.534 nan 8.190 nan 0.000 0.449 208 L N -1.232 119.869 121.223 -0.204 0.000 2.307 208 L HA 0.012 4.350 4.340 -0.003 0.000 0.211 208 L C 2.368 178.948 176.870 -0.483 0.000 1.099 208 L CA 1.051 55.711 54.840 -0.301 0.000 0.816 208 L CB -0.424 41.425 42.059 -0.350 0.000 0.952 208 L HN 0.425 nan 8.230 nan 0.000 0.455 209 H N -1.140 117.666 119.070 -0.440 0.000 2.460 209 H HA 0.145 4.699 4.556 -0.003 0.000 0.297 209 H C 1.964 176.982 175.328 -0.518 0.000 1.023 209 H CA 0.567 56.298 56.048 -0.528 0.000 1.321 209 H CB 0.250 29.506 29.762 -0.845 0.000 1.455 209 H HN 0.028 nan 8.280 nan 0.000 0.539 210 L N 0.632 121.561 121.223 -0.490 0.000 2.509 210 L HA 0.063 4.402 4.340 -0.003 0.000 0.222 210 L C 0.019 176.738 176.870 -0.252 0.000 1.123 210 L CA 0.188 54.805 54.840 -0.371 0.000 0.856 210 L CB -0.054 41.739 42.059 -0.444 0.000 0.985 210 L HN 0.201 nan 8.230 nan 0.000 0.456 211 K N 0.792 121.046 120.400 -0.242 0.000 3.451 211 K HA -0.153 4.166 4.320 -0.003 0.000 0.273 211 K C 0.015 176.525 176.600 -0.149 0.000 0.944 211 K CA 0.384 56.568 56.287 -0.173 0.000 0.734 211 K CB -2.244 30.168 32.500 -0.148 0.000 1.437 211 K HN 0.317 nan 8.250 nan 0.000 0.454 212 V N -1.524 118.298 119.914 -0.154 0.000 3.051 212 V HA 0.183 4.301 4.120 -0.003 0.000 0.306 212 V C 1.446 177.471 176.094 -0.116 0.000 1.083 212 V CA 0.427 62.648 62.300 -0.132 0.000 1.104 212 V CB 1.805 33.568 31.823 -0.100 0.000 1.027 212 V HN 0.402 nan 8.190 nan 0.000 0.483 213 S N 0.910 116.520 115.700 -0.150 0.000 2.523 213 S HA 0.320 4.789 4.470 -0.003 0.000 0.217 213 S C 0.386 174.913 174.600 -0.123 0.000 0.996 213 S CA -0.433 57.688 58.200 -0.133 0.000 0.921 213 S CB -0.436 62.671 63.200 -0.156 0.000 0.829 213 S HN 0.857 nan 8.310 nan 0.000 0.495 214 N N 1.146 119.766 118.700 -0.133 0.000 2.260 214 N HA 0.492 5.230 4.740 -0.003 0.000 0.293 214 N C -1.743 173.814 175.510 0.078 0.000 1.058 214 N CA -0.328 52.698 53.050 -0.040 0.000 0.824 214 N CB 2.195 40.625 38.487 -0.095 0.000 1.551 214 N HN 0.119 nan 8.380 nan 0.000 0.475 215 I N 1.900 122.538 120.570 0.112 0.000 2.410 215 I HA 0.341 4.509 4.170 -0.003 0.000 0.286 215 I C -0.615 175.607 176.117 0.175 0.000 1.009 215 I CA -0.888 60.512 61.300 0.167 0.000 1.111 215 I CB 1.908 39.999 38.000 0.151 0.000 1.262 215 I HN 0.040 nan 8.210 nan 0.000 0.443 216 V N 7.149 127.199 119.914 0.226 0.000 2.409 216 V HA 0.378 4.496 4.120 -0.003 0.000 0.291 216 V C -0.073 176.140 176.094 0.199 0.000 1.020 216 V CA -0.725 61.684 62.300 0.181 0.000 0.848 216 V CB 2.076 34.035 31.823 0.227 0.000 0.990 216 V HN 0.379 nan 8.190 nan 0.000 0.430 217 V N 6.645 126.620 119.914 0.101 0.000 2.347 217 V HA 0.497 4.615 4.120 -0.003 0.000 0.280 217 V C -0.154 175.969 176.094 0.049 0.000 1.021 217 V CA -0.270 62.100 62.300 0.117 0.000 0.847 217 V CB 1.377 33.204 31.823 0.007 0.000 0.990 217 V HN 0.699 nan 8.190 nan 0.000 0.444 218 I N 4.416 125.071 120.570 0.140 0.000 2.362 218 I HA 0.630 4.799 4.170 -0.003 0.000 0.289 218 I C 0.895 177.127 176.117 0.192 0.000 0.994 218 I CA -0.136 61.243 61.300 0.131 0.000 1.158 218 I CB 1.693 39.823 38.000 0.216 0.000 1.315 218 I HN 0.676 nan 8.210 nan 0.000 0.451 219 G N 3.697 112.615 108.800 0.197 0.000 2.531 219 G HA2 0.699 4.658 3.960 -0.003 0.000 0.313 219 G HA3 0.699 4.658 3.960 -0.003 0.000 0.313 219 G C -1.123 173.897 174.900 0.200 0.000 1.238 219 G CA -0.214 45.034 45.100 0.247 0.000 0.994 219 G HN 0.816 nan 8.290 nan 0.000 0.493 220 H N -2.689 116.400 119.070 0.032 0.000 2.981 220 H HA 0.633 5.187 4.556 -0.003 0.000 0.327 220 H C -0.179 174.941 175.328 -0.347 0.000 1.342 220 H CA -0.374 55.466 56.048 -0.346 0.000 1.123 220 H CB 0.703 30.401 29.762 -0.106 0.000 1.851 220 H HN 0.668 nan 8.280 nan 0.000 0.531 221 S N 0.645 115.927 115.700 -0.698 0.000 2.562 221 S HA 0.395 4.864 4.470 -0.003 0.000 0.281 221 S C 0.960 175.255 174.600 -0.509 0.000 1.333 221 S CA -0.283 57.556 58.200 -0.602 0.000 1.052 221 S CB 0.276 62.969 63.200 -0.845 0.000 0.884 221 S HN 1.970 nan 8.310 nan 0.000 0.506 222 A N 0.717 123.379 122.820 -0.264 0.000 2.687 222 A HA -0.187 4.131 4.320 -0.003 0.000 0.299 222 A C 0.560 178.166 177.584 0.037 0.000 1.497 222 A CA 0.349 52.351 52.037 -0.059 0.000 0.751 222 A CB -2.520 16.530 19.000 0.083 0.000 1.048 222 A HN 1.661 nan 8.150 nan 0.000 0.464 223 C N 0.662 119.852 119.300 -0.183 0.000 2.464 223 C HA 0.526 4.985 4.460 -0.003 0.000 0.370 223 C C 2.046 177.063 174.990 0.046 0.000 1.267 223 C CA 0.401 59.329 59.018 -0.150 0.000 1.781 223 C CB -0.705 26.769 27.740 -0.444 0.000 2.431 223 C HN 1.293 nan 8.230 nan 0.000 0.556 224 G N 4.454 113.348 108.800 0.156 0.000 2.450 224 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.220 224 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.220 224 G C 1.547 176.529 174.900 0.136 0.000 1.130 224 G CA 1.048 46.232 45.100 0.140 0.000 0.760 224 G HN 0.997 nan 8.290 nan 0.000 0.557 225 G N 1.019 109.918 108.800 0.164 0.000 2.402 225 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.216 225 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.216 225 G C 1.604 176.595 174.900 0.153 0.000 1.162 225 G CA 0.743 45.961 45.100 0.197 0.000 0.777 225 G HN 0.314 nan 8.290 nan 0.000 0.539 226 I N 1.071 121.692 120.570 0.084 0.000 2.493 226 I HA -0.050 4.118 4.170 -0.003 0.000 0.254 226 I C 2.424 178.565 176.117 0.041 0.000 1.160 226 I CA 1.030 62.356 61.300 0.044 0.000 1.445 226 I CB -0.737 37.249 38.000 -0.023 0.000 1.086 226 I HN 0.251 nan 8.210 nan 0.000 0.433 227 K N 1.201 121.628 120.400 0.045 0.000 2.097 227 K HA -0.108 4.211 4.320 -0.003 0.000 0.205 227 K C 2.139 178.783 176.600 0.074 0.000 1.050 227 K CA 1.419 57.756 56.287 0.083 0.000 0.938 227 K CB -0.212 32.358 32.500 0.116 0.000 0.718 227 K HN 0.305 nan 8.250 nan 0.000 0.442 228 G N 1.535 110.347 108.800 0.021 0.000 2.394 228 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.215 228 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.215 228 G C 1.386 176.327 174.900 0.068 0.000 1.165 228 G CA 0.683 45.675 45.100 -0.180 0.000 0.784 228 G HN 0.307 nan 8.290 nan 0.000 0.535 229 L N 0.582 121.970 121.223 0.275 0.000 2.013 229 L HA -0.050 4.288 4.340 -0.003 0.000 0.212 229 L C 2.620 179.705 176.870 0.358 0.000 1.073 229 L CA 1.669 56.750 54.840 0.400 0.000 0.753 229 L CB -0.461 41.715 42.059 0.195 0.000 0.890 229 L HN 0.215 nan 8.230 nan 0.000 0.432 230 L N -1.329 120.018 121.223 0.207 0.000 2.109 230 L HA -0.113 4.225 4.340 -0.003 0.000 0.207 230 L C 2.376 179.396 176.870 0.251 0.000 1.086 230 L CA 1.146 56.119 54.840 0.221 0.000 0.760 230 L CB -0.525 41.632 42.059 0.164 0.000 0.910 230 L HN 0.250 nan 8.230 nan 0.000 0.437 231 S N -0.853 114.924 115.700 0.128 0.000 2.406 231 S HA 0.025 4.493 4.470 -0.003 0.000 0.228 231 S C 0.668 175.227 174.600 -0.068 0.000 1.020 231 S CA 0.430 58.598 58.200 -0.054 0.000 0.965 231 S CB -0.172 62.862 63.200 -0.277 0.000 0.798 231 S HN 0.119 nan 8.310 nan 0.000 0.488 232 F N 2.747 122.753 119.950 0.092 0.000 2.443 232 F HA 0.178 4.703 4.527 -0.003 0.000 0.353 232 F C -0.862 174.944 175.800 0.011 0.000 1.101 232 F CA -2.217 55.730 58.000 -0.088 0.000 1.226 232 F CB 0.659 39.401 39.000 -0.431 0.000 1.140 232 F HN 0.018 nan 8.300 nan 0.000 0.557 233 P HA -0.147 nan 4.420 nan 0.000 0.218 233 P C 0.240 177.718 177.300 0.297 0.000 1.152 233 P CA 0.989 64.206 63.100 0.196 0.000 0.826 233 P CB 0.101 31.874 31.700 0.121 0.000 0.790 234 F N 0.923 120.999 119.950 0.210 0.000 3.027 234 F HA -0.172 4.353 4.527 -0.003 0.000 0.276 234 F C 0.324 176.197 175.800 0.123 0.000 0.967 234 F CA 0.868 58.989 58.000 0.202 0.000 0.929 234 F CB -2.383 36.724 39.000 0.179 0.000 0.873 234 F HN 0.144 nan 8.300 nan 0.000 0.787 235 D N -0.822 119.682 120.400 0.173 0.000 2.463 235 D HA 0.408 5.046 4.640 -0.003 0.000 0.224 235 D C 1.622 177.950 176.300 0.047 0.000 1.174 235 D CA 0.516 54.579 54.000 0.106 0.000 0.829 235 D CB 0.296 41.145 40.800 0.082 0.000 0.993 235 D HN 0.550 nan 8.370 nan 0.000 0.497 236 G N 0.132 108.942 108.800 0.018 0.000 2.213 236 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.236 236 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.236 236 G C 0.390 175.212 174.900 -0.130 0.000 0.991 236 G CA 0.267 45.325 45.100 -0.071 0.000 0.629 236 G HN 0.868 nan 8.290 nan 0.000 0.517 237 T N -1.568 112.948 114.554 -0.064 0.000 2.829 237 T HA 0.737 5.085 4.350 -0.003 0.000 0.280 237 T C -0.804 173.942 174.700 0.076 0.000 0.999 237 T CA -0.895 61.179 62.100 -0.044 0.000 0.983 237 T CB 2.552 71.418 68.868 -0.004 0.000 0.968 237 T HN 0.330 nan 8.240 nan 0.000 0.446 238 Y N 1.263 121.479 120.300 -0.141 0.000 2.509 238 Y HA 0.616 5.164 4.550 -0.003 0.000 0.341 238 Y C 1.168 176.961 175.900 -0.178 0.000 1.038 238 Y CA -1.741 56.227 58.100 -0.221 0.000 1.089 238 Y CB 2.484 40.825 38.460 -0.199 0.000 1.241 238 Y HN 0.928 nan 8.280 nan 0.000 0.468 239 S N -1.670 113.973 115.700 -0.095 0.000 2.847 239 S HA 0.210 4.678 4.470 -0.003 0.000 0.254 239 S C -0.102 174.443 174.600 -0.091 0.000 1.039 239 S CA -0.075 58.089 58.200 -0.059 0.000 1.113 239 S CB -0.208 62.987 63.200 -0.008 0.000 1.092 239 S HN 0.608 nan 8.310 nan 0.000 0.620 240 T N -1.259 113.180 114.554 -0.191 0.000 2.906 240 T HA 0.598 4.946 4.350 -0.003 0.000 0.295 240 T C -0.338 174.274 174.700 -0.147 0.000 1.075 240 T CA -0.518 61.491 62.100 -0.151 0.000 1.005 240 T CB 1.695 70.430 68.868 -0.221 0.000 1.136 240 T HN -0.194 nan 8.240 nan 0.000 0.498 241 D N -0.081 120.250 120.400 -0.114 0.000 2.123 241 D HA 0.162 4.800 4.640 -0.003 0.000 0.200 241 D C 0.670 176.657 176.300 -0.522 0.000 0.976 241 D CA 1.327 55.130 54.000 -0.328 0.000 0.831 241 D CB -0.055 40.554 40.800 -0.320 0.000 0.974 241 D HN 0.624 nan 8.370 nan 0.000 0.469 242 F N -1.425 118.521 119.950 -0.006 0.000 2.835 242 F HA 0.334 4.859 4.527 -0.003 0.000 0.341 242 F C 1.734 177.559 175.800 0.042 0.000 0.940 242 F CA -0.348 57.672 58.000 0.034 0.000 1.125 242 F CB 0.145 39.172 39.000 0.045 0.000 0.974 242 F HN -0.198 nan 8.300 nan 0.000 0.601 243 I N 1.056 121.748 120.570 0.204 0.000 2.118 243 I HA -0.324 3.844 4.170 -0.003 0.000 0.241 243 I C 2.063 178.244 176.117 0.107 0.000 1.070 243 I CA 1.960 63.376 61.300 0.194 0.000 1.327 243 I CB -0.378 37.743 38.000 0.201 0.000 1.034 243 I HN 0.209 nan 8.210 nan 0.000 0.405 244 E N 0.195 120.205 120.200 -0.316 0.000 2.072 244 E HA -0.223 4.125 4.350 -0.003 0.000 0.191 244 E C 2.178 178.713 176.600 -0.108 0.000 0.985 244 E CA 0.801 56.894 56.400 -0.512 0.000 0.801 244 E CB -0.061 28.689 29.700 -1.582 0.000 0.750 244 E HN 0.312 nan 8.360 nan 0.000 0.452 245 E N 0.423 120.560 120.200 -0.104 0.000 2.097 245 E HA -0.206 4.143 4.350 -0.003 0.000 0.196 245 E C 1.537 178.364 176.600 0.379 0.000 1.000 245 E CA 0.925 57.479 56.400 0.256 0.000 0.804 245 E CB -0.237 29.651 29.700 0.313 0.000 0.740 245 E HN 0.482 nan 8.360 nan 0.000 0.454 246 W N 1.172 122.593 121.300 0.202 0.000 2.444 246 W HA -0.139 4.519 4.660 -0.002 0.000 0.308 246 W C 1.873 178.503 176.519 0.186 0.000 1.183 246 W CA 1.950 59.426 57.345 0.217 0.000 1.340 246 W CB -0.046 29.530 29.460 0.192 0.000 1.138 246 W HN -0.028 nan 8.180 nan 0.000 0.510 247 V N 1.293 121.309 119.914 0.170 0.000 3.383 247 V HA -0.206 3.913 4.120 -0.003 0.000 0.272 247 V C 2.035 178.115 176.094 -0.023 0.000 1.181 247 V CA 2.105 64.429 62.300 0.040 0.000 1.171 247 V CB -1.283 30.704 31.823 0.273 0.000 0.800 247 V HN 0.317 nan 8.190 nan 0.000 0.515 248 K N 0.832 121.243 120.400 0.018 0.000 2.362 248 K HA -0.021 4.297 4.320 -0.003 0.000 0.200 248 K C 1.818 178.298 176.600 -0.201 0.000 1.046 248 K CA 1.747 57.940 56.287 -0.157 0.000 0.952 248 K CB -0.502 32.051 32.500 0.089 0.000 0.753 248 K HN 0.518 nan 8.250 nan 0.000 0.466 249 I N 1.744 122.169 120.570 -0.242 0.000 2.423 249 I HA -0.152 4.016 4.170 -0.003 0.000 0.254 249 I C 2.131 178.103 176.117 -0.243 0.000 1.151 249 I CA 1.339 62.459 61.300 -0.300 0.000 1.421 249 I CB -0.301 37.368 38.000 -0.551 0.000 1.079 249 I HN 0.451 nan 8.210 nan 0.000 0.431 250 G N -0.046 108.619 108.800 -0.224 0.000 3.141 250 G HA2 0.106 4.064 3.960 -0.003 0.000 0.218 250 G HA3 0.106 4.064 3.960 -0.003 0.000 0.218 250 G C 1.486 176.288 174.900 -0.164 0.000 1.170 250 G CA -0.265 44.737 45.100 -0.164 0.000 0.769 250 G HN 0.224 nan 8.290 nan 0.000 0.546 251 L N 1.020 122.105 121.223 -0.231 0.000 2.043 251 L HA -0.078 4.260 4.340 -0.003 0.000 0.212 251 L C 0.396 177.183 176.870 -0.138 0.000 1.075 251 L CA 1.376 56.069 54.840 -0.245 0.000 0.752 251 L CB -0.829 41.045 42.059 -0.308 0.000 0.891 251 L HN 0.164 nan 8.230 nan 0.000 0.432 252 P HA -0.201 nan 4.420 nan 0.000 0.216 252 P C 1.297 178.559 177.300 -0.062 0.000 1.150 252 P CA 2.010 65.065 63.100 -0.075 0.000 0.837 252 P CB 0.015 31.674 31.700 -0.068 0.000 0.786 253 A N 0.300 123.082 122.820 -0.064 0.000 1.968 253 A HA -0.141 4.178 4.320 -0.003 0.000 0.217 253 A C 2.387 179.948 177.584 -0.038 0.000 1.169 253 A CA 1.484 53.494 52.037 -0.046 0.000 0.638 253 A CB -1.051 17.924 19.000 -0.042 0.000 0.812 253 A HN 0.144 nan 8.150 nan 0.000 0.446 254 K N -0.117 120.255 120.400 -0.047 0.000 2.097 254 K HA -0.050 4.269 4.320 -0.003 0.000 0.205 254 K C 2.140 178.730 176.600 -0.017 0.000 1.050 254 K CA 1.106 57.378 56.287 -0.024 0.000 0.938 254 K CB -0.305 32.179 32.500 -0.028 0.000 0.718 254 K HN 0.345 nan 8.250 nan 0.000 0.442 255 A N 1.823 124.624 122.820 -0.032 0.000 1.858 255 A HA -0.214 4.104 4.320 -0.003 0.000 0.216 255 A C 2.070 179.633 177.584 -0.034 0.000 1.190 255 A CA 1.893 53.914 52.037 -0.027 0.000 0.617 255 A CB -0.565 18.414 19.000 -0.035 0.000 0.827 255 A HN 0.400 nan 8.150 nan 0.000 0.443 256 K N -0.358 120.017 120.400 -0.041 0.000 2.009 256 K HA -0.134 4.184 4.320 -0.003 0.000 0.210 256 K C 1.816 178.380 176.600 -0.061 0.000 1.049 256 K CA 1.890 58.144 56.287 -0.054 0.000 0.929 256 K CB -0.353 32.118 32.500 -0.049 0.000 0.714 256 K HN 0.203 nan 8.250 nan 0.000 0.440 257 V N 1.867 121.766 119.914 -0.026 0.000 2.343 257 V HA -0.231 3.887 4.120 -0.003 0.000 0.247 257 V C 2.290 178.384 176.094 -0.000 0.000 1.051 257 V CA 1.767 64.076 62.300 0.015 0.000 1.036 257 V CB -0.396 31.447 31.823 0.033 0.000 0.654 257 V HN 0.349 nan 8.190 nan 0.000 0.451 258 K N -0.080 120.317 120.400 -0.005 0.000 2.147 258 K HA -0.097 4.222 4.320 -0.003 0.000 0.205 258 K C 2.233 178.814 176.600 -0.030 0.000 1.049 258 K CA 1.425 57.714 56.287 0.003 0.000 0.936 258 K CB -0.284 32.226 32.500 0.018 0.000 0.722 258 K HN 0.501 nan 8.250 nan 0.000 0.446 259 A N 1.398 124.181 122.820 -0.061 0.000 1.855 259 A HA -0.149 4.169 4.320 -0.003 0.000 0.213 259 A C 2.060 179.550 177.584 -0.156 0.000 1.195 259 A CA 0.977 52.962 52.037 -0.086 0.000 0.610 259 A CB -0.372 18.580 19.000 -0.080 0.000 0.837 259 A HN 0.263 nan 8.150 nan 0.000 0.444 260 Q N -1.010 118.637 119.800 -0.255 0.000 2.119 260 Q HA -0.097 4.241 4.340 -0.003 0.000 0.201 260 Q C 0.133 175.698 176.000 -0.726 0.000 0.972 260 Q CA 1.159 56.652 55.803 -0.516 0.000 0.847 260 Q CB -0.020 28.294 28.738 -0.706 0.000 0.903 260 Q HN 0.785 nan 8.270 nan 0.000 0.433 261 H N -1.687 117.279 119.070 -0.172 0.000 2.674 261 H HA 0.210 4.765 4.556 -0.003 0.000 0.235 261 H C 0.913 176.189 175.328 -0.086 0.000 1.330 261 H CA 0.122 56.070 56.048 -0.167 0.000 1.052 261 H CB 0.443 30.016 29.762 -0.315 0.000 1.954 261 H HN 0.260 nan 8.280 nan 0.000 0.566 262 G N 1.103 109.899 108.800 -0.006 0.000 2.470 262 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.220 262 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.220 262 G C 1.121 176.041 174.900 0.034 0.000 1.121 262 G CA 1.095 46.204 45.100 0.015 0.000 0.766 262 G HN 0.455 nan 8.290 nan 0.000 0.553 263 D N -0.050 120.370 120.400 0.034 0.000 2.367 263 D HA 0.433 5.071 4.640 -0.003 0.000 0.207 263 D C 1.471 177.802 176.300 0.053 0.000 1.034 263 D CA 0.204 54.227 54.000 0.038 0.000 0.861 263 D CB -0.059 40.756 40.800 0.025 0.000 0.943 263 D HN 0.304 nan 8.370 nan 0.000 0.515 264 A N 1.626 124.486 122.820 0.067 0.000 2.475 264 A HA 0.346 4.665 4.320 -0.003 0.000 0.239 264 A C -1.894 175.733 177.584 0.071 0.000 1.087 264 A CA -0.745 51.333 52.037 0.068 0.000 0.779 264 A CB -0.352 18.695 19.000 0.079 0.000 1.036 264 A HN 0.201 nan 8.150 nan 0.000 0.506 265 P HA 0.123 nan 4.420 nan 0.000 0.278 265 P C 0.592 177.958 177.300 0.110 0.000 1.238 265 P CA -0.354 62.799 63.100 0.088 0.000 0.794 265 P CB 0.530 32.267 31.700 0.061 0.000 0.955 266 F N 3.483 123.437 119.950 0.008 0.000 2.063 266 F HA -0.349 4.176 4.527 -0.003 0.000 0.297 266 F C 2.333 178.130 175.800 -0.004 0.000 1.099 266 F CA 2.757 60.760 58.000 0.004 0.000 1.220 266 F CB -1.137 37.862 39.000 -0.001 0.000 0.972 266 F HN 0.444 nan 8.300 nan 0.000 0.487 267 A N -0.620 122.170 122.820 -0.050 0.000 1.908 267 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 267 A C 2.200 179.660 177.584 -0.207 0.000 1.181 267 A CA 1.878 53.822 52.037 -0.155 0.000 0.627 267 A CB -1.032 17.953 19.000 -0.026 0.000 0.818 267 A HN 0.615 nan 8.150 nan 0.000 0.445 268 E N -0.568 119.550 120.200 -0.136 0.000 2.072 268 E HA -0.149 4.199 4.350 -0.003 0.000 0.191 268 E C 1.863 178.386 176.600 -0.128 0.000 0.985 268 E CA 0.808 57.119 56.400 -0.149 0.000 0.801 268 E CB -0.119 29.549 29.700 -0.054 0.000 0.750 268 E HN 0.385 nan 8.360 nan 0.000 0.452 269 L N 0.864 122.017 121.223 -0.115 0.000 1.990 269 L HA -0.260 4.078 4.340 -0.003 0.000 0.213 269 L C 2.601 179.351 176.870 -0.200 0.000 1.072 269 L CA 1.476 56.253 54.840 -0.106 0.000 0.755 269 L CB -1.437 40.533 42.059 -0.149 0.000 0.889 269 L HN 0.476 nan 8.230 nan 0.000 0.432 270 C N -0.742 118.326 119.300 -0.387 0.000 2.398 270 C HA -0.200 4.259 4.460 -0.003 0.000 0.276 270 C C 2.836 177.682 174.990 -0.241 0.000 1.222 270 C CA 1.382 60.195 59.018 -0.342 0.000 1.746 270 C CB -1.124 26.368 27.740 -0.413 0.000 2.039 270 C HN 0.553 nan 8.230 nan 0.000 0.470 271 T N -0.560 113.828 114.554 -0.277 0.000 2.720 271 T HA -0.181 4.167 4.350 -0.003 0.000 0.268 271 T C 1.665 176.123 174.700 -0.404 0.000 1.037 271 T CA 1.544 63.446 62.100 -0.329 0.000 1.144 271 T CB -0.451 68.180 68.868 -0.395 0.000 0.864 271 T HN 0.592 nan 8.240 nan 0.000 0.444 272 H N -0.159 118.735 119.070 -0.294 0.000 2.321 272 H HA -0.042 4.513 4.556 -0.003 0.000 0.300 272 H C 2.778 177.983 175.328 -0.205 0.000 1.087 272 H CA 1.134 57.012 56.048 -0.284 0.000 1.319 272 H CB -0.873 28.714 29.762 -0.291 0.000 1.379 272 H HN 0.365 nan 8.280 nan 0.000 0.501 273 C N 1.292 120.568 119.300 -0.041 0.000 2.440 273 C HA -0.087 4.371 4.460 -0.003 0.000 0.278 273 C C 2.584 177.539 174.990 -0.060 0.000 1.295 273 C CA 0.848 59.837 59.018 -0.047 0.000 1.738 273 C CB -0.777 26.931 27.740 -0.053 0.000 1.987 273 C HN 0.561 nan 8.230 nan 0.000 0.492 274 E N 0.225 120.369 120.200 -0.092 0.000 2.118 274 E HA -0.215 4.133 4.350 -0.003 0.000 0.195 274 E C 2.205 178.797 176.600 -0.014 0.000 0.992 274 E CA 1.391 57.769 56.400 -0.037 0.000 0.804 274 E CB -0.018 29.694 29.700 0.019 0.000 0.741 274 E HN 0.653 nan 8.360 nan 0.000 0.458 275 K N 0.263 120.568 120.400 -0.158 0.000 2.076 275 K HA -0.099 4.219 4.320 -0.003 0.000 0.204 275 K C 2.107 178.710 176.600 0.005 0.000 1.051 275 K CA 0.886 57.107 56.287 -0.111 0.000 0.949 275 K CB 0.070 32.338 32.500 -0.386 0.000 0.726 275 K HN -0.090 nan 8.250 nan 0.000 0.443 276 E N 1.297 121.474 120.200 -0.037 0.000 2.106 276 E HA -0.093 4.256 4.350 -0.003 0.000 0.192 276 E C 1.753 178.363 176.600 0.017 0.000 0.984 276 E CA 1.225 57.618 56.400 -0.011 0.000 0.806 276 E CB -0.141 29.547 29.700 -0.020 0.000 0.750 276 E HN 0.284 nan 8.360 nan 0.000 0.458 277 A N -0.006 122.820 122.820 0.011 0.000 1.908 277 A HA -0.178 4.140 4.320 -0.003 0.000 0.218 277 A C 2.476 180.080 177.584 0.034 0.000 1.181 277 A CA 1.700 53.739 52.037 0.003 0.000 0.627 277 A CB -0.873 18.126 19.000 -0.001 0.000 0.818 277 A HN 0.187 nan 8.150 nan 0.000 0.445 278 V N 1.098 121.074 119.914 0.104 0.000 2.380 278 V HA -0.301 3.817 4.120 -0.003 0.000 0.251 278 V C 2.305 178.486 176.094 0.146 0.000 1.063 278 V CA 2.220 64.606 62.300 0.144 0.000 1.055 278 V CB -0.957 31.035 31.823 0.282 0.000 0.657 278 V HN 0.576 nan 8.190 nan 0.000 0.455 279 N N 0.393 119.203 118.700 0.183 0.000 2.142 279 N HA -0.086 4.652 4.740 -0.003 0.000 0.186 279 N C 1.910 177.459 175.510 0.064 0.000 1.023 279 N CA 1.597 54.743 53.050 0.159 0.000 0.852 279 N CB -0.458 38.102 38.487 0.121 0.000 0.998 279 N HN 0.496 nan 8.380 nan 0.000 0.424 280 A N 0.483 123.315 122.820 0.020 0.000 1.933 280 A HA -0.069 4.250 4.320 -0.003 0.000 0.218 280 A C 2.485 180.041 177.584 -0.048 0.000 1.175 280 A CA 1.581 53.604 52.037 -0.023 0.000 0.628 280 A CB -0.575 18.396 19.000 -0.049 0.000 0.814 280 A HN 0.241 nan 8.150 nan 0.000 0.444 281 S N -0.293 115.371 115.700 -0.060 0.000 2.383 281 S HA -0.014 4.454 4.470 -0.003 0.000 0.227 281 S C 1.785 176.330 174.600 -0.091 0.000 1.026 281 S CA 1.138 59.266 58.200 -0.120 0.000 0.981 281 S CB -0.360 62.740 63.200 -0.167 0.000 0.818 281 S HN 0.522 nan 8.310 nan 0.000 0.472 282 L N 0.913 122.119 121.223 -0.029 0.000 2.056 282 L HA -0.052 4.287 4.340 -0.003 0.000 0.207 282 L C 2.763 179.637 176.870 0.006 0.000 1.078 282 L CA 1.179 56.016 54.840 -0.004 0.000 0.749 282 L CB -1.168 40.925 42.059 0.057 0.000 0.901 282 L HN 0.410 nan 8.230 nan 0.000 0.433 283 G N 0.184 108.991 108.800 0.012 0.000 2.446 283 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.217 283 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.217 283 G C 1.349 176.253 174.900 0.006 0.000 1.168 283 G CA 0.796 45.903 45.100 0.012 0.000 0.771 283 G HN 0.335 nan 8.290 nan 0.000 0.551 284 N N 0.503 119.198 118.700 -0.009 0.000 2.289 284 N HA -0.015 4.723 4.740 -0.003 0.000 0.184 284 N C 2.193 177.786 175.510 0.138 0.000 1.016 284 N CA 0.442 53.507 53.050 0.024 0.000 0.872 284 N CB -0.279 38.196 38.487 -0.019 0.000 0.973 284 N HN 0.302 nan 8.380 nan 0.000 0.433 285 L N 0.570 121.840 121.223 0.079 0.000 2.265 285 L HA -0.072 4.266 4.340 -0.003 0.000 0.215 285 L C 1.811 178.779 176.870 0.164 0.000 1.117 285 L CA 0.605 55.518 54.840 0.122 0.000 0.782 285 L CB -0.268 41.779 42.059 -0.020 0.000 0.914 285 L HN 0.131 nan 8.230 nan 0.000 0.441 286 L N -0.681 120.580 121.223 0.065 0.000 2.552 286 L HA -0.082 4.256 4.340 -0.003 0.000 0.227 286 L C 2.443 179.301 176.870 -0.020 0.000 1.146 286 L CA 1.049 55.892 54.840 0.005 0.000 0.858 286 L CB -0.733 41.325 42.059 -0.003 0.000 0.969 286 L HN 0.400 nan 8.230 nan 0.000 0.451 287 T N -4.160 110.380 114.554 -0.023 0.000 3.088 287 T HA -0.080 4.268 4.350 -0.003 0.000 0.259 287 T C 0.431 174.939 174.700 -0.320 0.000 1.122 287 T CA 0.101 62.097 62.100 -0.172 0.000 1.095 287 T CB -0.346 68.402 68.868 -0.199 0.000 0.930 287 T HN 0.066 nan 8.240 nan 0.000 0.508 288 Y N 2.267 122.472 120.300 -0.158 0.000 2.452 288 Y HA 0.356 4.904 4.550 -0.003 0.000 0.348 288 Y C -1.553 174.062 175.900 -0.475 0.000 0.985 288 Y CA -2.733 55.150 58.100 -0.361 0.000 1.214 288 Y CB 1.124 39.262 38.460 -0.538 0.000 1.136 288 Y HN 0.062 nan 8.280 nan 0.000 0.523 289 P HA -0.256 nan 4.420 nan 0.000 0.216 289 P C 1.263 178.524 177.300 -0.065 0.000 1.154 289 P CA 1.812 64.814 63.100 -0.163 0.000 0.865 289 P CB -0.074 31.576 31.700 -0.083 0.000 0.789 290 F N -2.082 117.954 119.950 0.143 0.000 2.269 290 F HA -0.070 4.455 4.527 -0.003 0.000 0.301 290 F C 1.878 177.716 175.800 0.063 0.000 1.082 290 F CA 0.550 58.608 58.000 0.096 0.000 1.360 290 F CB -2.027 37.038 39.000 0.109 0.000 1.041 290 F HN -0.251 nan 8.300 nan 0.000 0.512 291 V N 1.161 121.087 119.914 0.021 0.000 2.323 291 V HA -0.196 3.923 4.120 -0.003 0.000 0.244 291 V C 2.643 178.702 176.094 -0.059 0.000 1.041 291 V CA 1.813 64.127 62.300 0.024 0.000 1.025 291 V CB -0.653 31.162 31.823 -0.013 0.000 0.656 291 V HN 0.272 nan 8.190 nan 0.000 0.451 292 R N -0.064 120.381 120.500 -0.092 0.000 2.091 292 R HA -0.238 4.100 4.340 -0.003 0.000 0.238 292 R C 2.360 178.617 176.300 -0.073 0.000 1.136 292 R CA 1.889 57.908 56.100 -0.135 0.000 0.959 292 R CB -0.395 29.860 30.300 -0.074 0.000 0.856 292 R HN 0.636 nan 8.270 nan 0.000 0.437 293 E N 0.078 120.278 120.200 0.001 0.000 2.153 293 E HA -0.145 4.204 4.350 -0.003 0.000 0.194 293 E C 1.965 178.577 176.600 0.020 0.000 0.988 293 E CA 1.222 57.642 56.400 0.033 0.000 0.811 293 E CB -0.100 29.640 29.700 0.066 0.000 0.746 293 E HN 0.440 nan 8.360 nan 0.000 0.466 294 G N 1.178 109.982 108.800 0.007 0.000 2.402 294 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.216 294 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.216 294 G C 1.580 176.458 174.900 -0.037 0.000 1.162 294 G CA 0.562 45.659 45.100 -0.006 0.000 0.777 294 G HN 0.180 nan 8.290 nan 0.000 0.539 295 L N 0.225 121.371 121.223 -0.128 0.000 2.017 295 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 295 L C 2.991 179.884 176.870 0.039 0.000 1.073 295 L CA 0.539 55.263 54.840 -0.194 0.000 0.745 295 L CB -0.751 40.849 42.059 -0.764 0.000 0.894 295 L HN 0.066 nan 8.230 nan 0.000 0.432 296 V N 0.344 120.313 119.914 0.091 0.000 2.252 296 V HA -0.300 3.818 4.120 -0.003 0.000 0.249 296 V C 1.884 178.056 176.094 0.130 0.000 1.056 296 V CA 2.041 64.479 62.300 0.231 0.000 1.022 296 V CB -0.664 31.263 31.823 0.173 0.000 0.641 296 V HN 0.514 nan 8.190 nan 0.000 0.445 297 N N -0.174 118.568 118.700 0.071 0.000 2.521 297 N HA -0.025 4.714 4.740 -0.003 0.000 0.188 297 N C 0.652 176.186 175.510 0.039 0.000 1.146 297 N CA 0.236 53.313 53.050 0.046 0.000 0.893 297 N CB -0.296 38.206 38.487 0.026 0.000 0.975 297 N HN 0.517 nan 8.380 nan 0.000 0.451 298 K N -1.067 119.366 120.400 0.055 0.000 3.071 298 K HA -0.168 4.150 4.320 -0.003 0.000 0.265 298 K C 0.206 176.815 176.600 0.015 0.000 1.060 298 K CA 1.137 57.451 56.287 0.046 0.000 0.767 298 K CB -2.082 30.448 32.500 0.049 0.000 1.241 298 K HN 0.461 nan 8.250 nan 0.000 0.486 299 T N -2.569 111.986 114.554 0.001 0.000 3.044 299 T HA 0.393 4.742 4.350 -0.003 0.000 0.260 299 T C 0.038 174.720 174.700 -0.030 0.000 1.019 299 T CA -0.444 61.645 62.100 -0.019 0.000 0.921 299 T CB 0.366 69.220 68.868 -0.023 0.000 1.053 299 T HN 0.130 nan 8.240 nan 0.000 0.533 300 L N 1.144 122.353 121.223 -0.023 0.000 2.472 300 L HA 0.844 5.183 4.340 -0.003 0.000 0.260 300 L C -1.778 175.078 176.870 -0.024 0.000 0.963 300 L CA -0.921 53.901 54.840 -0.030 0.000 0.829 300 L CB 2.027 44.068 42.059 -0.029 0.000 1.348 300 L HN 0.223 nan 8.230 nan 0.000 0.408 301 A N 3.823 126.634 122.820 -0.014 0.000 2.449 301 A HA 0.834 5.153 4.320 -0.003 0.000 0.302 301 A C -1.991 175.606 177.584 0.021 0.000 1.048 301 A CA -0.442 51.601 52.037 0.009 0.000 0.708 301 A CB 1.405 20.421 19.000 0.025 0.000 1.274 301 A HN 0.508 nan 8.150 nan 0.000 0.410 302 L N 1.683 122.920 121.223 0.024 0.000 2.317 302 L HA 0.619 4.957 4.340 -0.003 0.000 0.281 302 L C 0.101 176.992 176.870 0.035 0.000 1.024 302 L CA 0.208 55.066 54.840 0.029 0.000 0.810 302 L CB 1.517 43.581 42.059 0.008 0.000 1.240 302 L HN 0.750 nan 8.230 nan 0.000 0.427 303 K N 1.324 121.730 120.400 0.011 0.000 2.469 303 K HA 0.780 5.098 4.320 -0.003 0.000 0.254 303 K C -0.573 175.879 176.600 -0.247 0.000 0.939 303 K CA -0.906 55.336 56.287 -0.074 0.000 0.812 303 K CB 2.392 34.896 32.500 0.008 0.000 1.301 303 K HN 0.716 nan 8.250 nan 0.000 0.433 304 G N 0.204 108.585 108.800 -0.699 0.000 2.416 304 G HA2 0.689 4.648 3.960 -0.003 0.000 0.329 304 G HA3 0.689 4.648 3.960 -0.003 0.000 0.329 304 G C -0.766 173.191 174.900 -1.571 0.000 1.173 304 G CA -0.700 43.689 45.100 -1.186 0.000 0.929 304 G HN 0.586 nan 8.290 nan 0.000 0.475 305 G N -0.962 107.256 108.800 -0.971 0.000 2.605 305 G HA2 0.591 4.549 3.960 -0.003 0.000 0.296 305 G HA3 0.591 4.549 3.960 -0.003 0.000 0.296 305 G C -2.212 172.463 174.900 -0.376 0.000 1.304 305 G CA -0.776 43.921 45.100 -0.671 0.000 0.941 305 G HN 0.708 nan 8.290 nan 0.000 0.475 306 Y N 0.554 120.498 120.300 -0.593 0.000 2.362 306 Y HA 0.564 5.113 4.550 -0.003 0.000 0.326 306 Y C -2.092 173.571 175.900 -0.395 0.000 1.083 306 Y CA -1.485 56.467 58.100 -0.247 0.000 1.073 306 Y CB 1.927 40.431 38.460 0.074 0.000 1.211 306 Y HN 0.622 nan 8.280 nan 0.000 0.433 307 Y N 6.635 126.457 120.300 -0.797 0.000 2.356 307 Y HA 0.436 4.984 4.550 -0.003 0.000 0.334 307 Y C -1.054 174.446 175.900 -0.668 0.000 0.958 307 Y CA -1.284 56.536 58.100 -0.466 0.000 1.196 307 Y CB 0.833 39.290 38.460 -0.006 0.000 1.137 307 Y HN 0.666 nan 8.280 nan 0.000 0.485 308 D N 6.678 126.597 120.400 -0.802 0.000 2.412 308 D HA 0.082 4.720 4.640 -0.003 0.000 0.224 308 D C 0.139 175.957 176.300 -0.804 0.000 1.093 308 D CA -0.420 53.101 54.000 -0.800 0.000 0.850 308 D CB 0.260 40.860 40.800 -0.334 0.000 1.046 308 D HN 0.501 nan 8.370 nan 0.000 0.507 309 F N 2.412 121.834 119.950 -0.880 0.000 2.789 309 F HA 0.132 4.658 4.527 -0.003 0.000 0.300 309 F C 1.376 177.044 175.800 -0.220 0.000 1.132 309 F CA -0.381 57.251 58.000 -0.613 0.000 1.404 309 F CB -0.825 37.875 39.000 -0.500 0.000 1.114 309 F HN 0.129 nan 8.300 nan 0.000 0.584 310 V N 0.861 120.800 119.914 0.042 0.000 2.302 310 V HA -0.130 3.989 4.120 -0.003 0.000 0.243 310 V C 2.380 178.495 176.094 0.035 0.000 1.036 310 V CA 1.659 64.017 62.300 0.096 0.000 1.020 310 V CB -0.461 31.361 31.823 -0.001 0.000 0.657 310 V HN 0.161 nan 8.190 nan 0.000 0.453 311 K N 0.073 120.460 120.400 -0.021 0.000 2.166 311 K HA 0.225 4.543 4.320 -0.003 0.000 0.201 311 K C 1.408 178.028 176.600 0.032 0.000 1.052 311 K CA 1.008 57.297 56.287 0.004 0.000 0.969 311 K CB -0.242 32.253 32.500 -0.007 0.000 0.761 311 K HN 0.600 nan 8.250 nan 0.000 0.459 312 G N 2.351 111.169 108.800 0.030 0.000 2.392 312 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.215 312 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.215 312 G C -0.201 174.786 174.900 0.144 0.000 1.097 312 G CA 0.287 45.454 45.100 0.111 0.000 0.840 312 G HN 0.371 nan 8.290 nan 0.000 0.492 313 S N -0.983 114.799 115.700 0.136 0.000 2.632 313 S HA 0.884 5.352 4.470 -0.003 0.000 0.289 313 S C -1.014 173.767 174.600 0.302 0.000 1.115 313 S CA -1.108 57.205 58.200 0.188 0.000 0.889 313 S CB 2.945 66.214 63.200 0.116 0.000 1.116 313 S HN 1.350 nan 8.310 nan 0.000 0.486 314 F N 0.498 120.542 119.950 0.158 0.000 2.557 314 F HA 0.540 5.065 4.527 -0.003 0.000 0.316 314 F C -0.640 175.274 175.800 0.189 0.000 1.141 314 F CA -0.337 57.769 58.000 0.178 0.000 0.922 314 F CB 1.764 40.837 39.000 0.122 0.000 1.194 314 F HN 0.789 nan 8.300 nan 0.000 0.443 315 E N 5.177 125.314 120.200 -0.105 0.000 2.183 315 E HA 0.583 4.931 4.350 -0.003 0.000 0.271 315 E C -1.744 174.938 176.600 0.137 0.000 0.919 315 E CA -1.049 55.449 56.400 0.163 0.000 0.781 315 E CB 2.749 32.622 29.700 0.289 0.000 1.140 315 E HN 0.508 nan 8.360 nan 0.000 0.402 316 L N 3.967 125.407 121.223 0.361 0.000 2.401 316 L HA 0.663 5.001 4.340 -0.003 0.000 0.266 316 L C -1.905 175.234 176.870 0.448 0.000 0.991 316 L CA -0.326 54.693 54.840 0.299 0.000 0.818 316 L CB 0.955 43.220 42.059 0.344 0.000 1.321 316 L HN 0.667 nan 8.230 nan 0.000 0.413 317 W N 2.833 124.200 121.300 0.113 0.000 3.047 317 W HA 0.945 5.604 4.660 -0.003 0.000 0.341 317 W C -0.687 175.893 176.519 0.102 0.000 1.225 317 W CA -0.745 56.654 57.345 0.090 0.000 1.150 317 W CB 1.056 30.549 29.460 0.056 0.000 1.470 317 W HN 0.783 nan 8.180 nan 0.000 0.578 318 G N 0.421 109.405 108.800 0.306 0.000 2.680 318 G HA2 0.608 4.566 3.960 -0.003 0.000 0.290 318 G HA3 0.608 4.566 3.960 -0.003 0.000 0.290 318 G C -2.449 172.578 174.900 0.212 0.000 1.355 318 G CA -1.319 43.888 45.100 0.178 0.000 0.903 318 G HN 0.914 nan 8.290 nan 0.000 0.474 319 L N 0.159 121.478 121.223 0.159 0.000 2.264 319 L HA 0.680 5.018 4.340 -0.003 0.000 0.289 319 L C -0.024 176.954 176.870 0.180 0.000 1.044 319 L CA -0.772 54.171 54.840 0.171 0.000 0.807 319 L CB 1.286 43.430 42.059 0.141 0.000 1.192 319 L HN 0.479 nan 8.230 nan 0.000 0.425 320 E N 4.159 124.464 120.200 0.175 0.000 2.259 320 E HA 0.422 4.770 4.350 -0.003 0.000 0.281 320 E C -1.706 175.028 176.600 0.223 0.000 1.037 320 E CA 0.324 56.818 56.400 0.158 0.000 0.854 320 E CB 0.586 30.347 29.700 0.101 0.000 1.051 320 E HN 0.509 nan 8.360 nan 0.000 0.409 321 F N 3.104 123.075 119.950 0.035 0.000 2.605 321 F HA 0.637 5.162 4.527 -0.002 0.000 0.320 321 F C -0.407 175.405 175.800 0.019 0.000 1.159 321 F CA 0.203 58.219 58.000 0.027 0.000 0.999 321 F CB 1.784 40.802 39.000 0.029 0.000 1.258 321 F HN 0.526 nan 8.300 nan 0.000 0.464 322 G N 5.184 113.757 108.800 -0.378 0.000 2.343 322 G HA2 0.252 4.211 3.960 -0.003 0.000 0.298 322 G HA3 0.252 4.211 3.960 -0.003 0.000 0.298 322 G C -2.040 172.747 174.900 -0.188 0.000 1.644 322 G CA -1.203 43.787 45.100 -0.183 0.000 0.958 322 G HN 0.755 nan 8.290 nan 0.000 0.702 323 L N 1.040 122.182 121.223 -0.134 0.000 2.426 323 L HA 0.595 4.934 4.340 -0.003 0.000 0.271 323 L C 0.713 177.539 176.870 -0.073 0.000 1.169 323 L CA -0.050 54.724 54.840 -0.110 0.000 0.836 323 L CB 1.282 43.292 42.059 -0.081 0.000 1.112 323 L HN 0.874 nan 8.230 nan 0.000 0.465 324 S N 0.357 116.013 115.700 -0.074 0.000 2.614 324 S HA 0.195 4.663 4.470 -0.003 0.000 0.259 324 S C -0.551 174.011 174.600 -0.063 0.000 1.118 324 S CA -0.823 57.344 58.200 -0.054 0.000 1.065 324 S CB 1.332 64.506 63.200 -0.042 0.000 1.121 324 S HN 0.553 nan 8.310 nan 0.000 0.458 325 S N 1.990 117.653 115.700 -0.061 0.000 2.550 325 S HA 0.223 4.692 4.470 -0.003 0.000 0.285 325 S C 1.516 176.073 174.600 -0.072 0.000 1.326 325 S CA 0.772 58.923 58.200 -0.082 0.000 1.037 325 S CB 0.268 63.431 63.200 -0.061 0.000 0.838 325 S HN 1.148 nan 8.310 nan 0.000 0.519 326 T N 0.914 115.393 114.554 -0.125 0.000 2.999 326 T HA 0.396 4.745 4.350 -0.003 0.000 0.247 326 T C 0.020 174.768 174.700 0.080 0.000 1.012 326 T CA 0.130 62.197 62.100 -0.055 0.000 1.048 326 T CB -0.102 68.709 68.868 -0.097 0.000 1.020 326 T HN 0.868 nan 8.240 nan 0.000 0.478 327 F N -0.804 119.141 119.950 -0.009 0.000 2.769 327 F HA 0.718 5.244 4.527 -0.002 0.000 0.313 327 F C -1.101 174.696 175.800 -0.006 0.000 1.146 327 F CA -1.384 56.612 58.000 -0.007 0.000 0.934 327 F CB 1.159 40.155 39.000 -0.006 0.000 1.283 327 F HN -0.220 nan 8.300 nan 0.000 0.443 328 S N 1.247 117.176 115.700 0.381 0.000 2.901 328 S HA 0.393 4.862 4.470 -0.003 0.000 0.248 328 S C -0.115 174.618 174.600 0.223 0.000 1.021 328 S CA -0.040 58.306 58.200 0.242 0.000 1.090 328 S CB -0.087 63.174 63.200 0.103 0.000 1.039 328 S HN 0.909 nan 8.310 nan 0.000 0.514 329 V N 0.000 120.081 119.914 0.279 0.000 2.409 329 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 329 V CA 0.000 62.338 62.300 0.063 0.000 1.235 329 V CB 0.000 31.730 31.823 -0.154 0.000 1.184 329 V HN 0.000 nan 8.190 nan 0.000 0.556