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 2nyc_1_A DATA FIRST_RESID 181 DATA SEQUENCE THFLKIPIGD LNIITQDNMK SCQMTTPVID VIQMLTQGRV SSVPIIDENG DATA SEQUENCE YLINVYEAYD VLGLIKGGXX XXLSLSVGEA LMRRSXXXXX XYTCTKNDKL DATA SEQUENCE STIMDNIRKA RVHRFFVVDD VGRLVGVLTL SDILKYILLG 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 181 T HA 0.000 nan 4.350 nan 0.000 0.228 181 T C 0.000 174.717 174.700 0.029 0.000 1.109 181 T CA 0.000 62.142 62.100 0.070 0.000 1.349 181 T CB 0.000 68.890 68.868 0.037 0.000 0.612 182 H N 0.885 119.999 119.070 0.073 0.000 2.394 182 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 182 H C 1.908 177.282 175.328 0.077 0.000 1.113 182 H CA 2.354 58.441 56.048 0.065 0.000 1.277 182 H CB -0.453 29.365 29.762 0.092 0.000 1.370 182 H HN 0.659 nan 8.280 nan 0.000 0.506 183 F N 0.346 120.271 119.950 -0.042 0.000 2.546 183 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 183 F C 1.810 177.590 175.800 -0.034 0.000 1.120 183 F CA 0.421 58.382 58.000 -0.064 0.000 1.456 183 F CB -0.640 38.365 39.000 0.009 0.000 1.088 183 F HN 0.013 nan 8.300 nan 0.000 0.572 184 L N 0.436 121.241 121.223 -0.696 0.000 2.492 184 L HA 0.077 4.417 4.340 -0.001 0.000 0.223 184 L C 1.506 178.215 176.870 -0.269 0.000 1.132 184 L CA 0.608 55.126 54.840 -0.538 0.000 0.850 184 L CB -0.452 41.275 42.059 -0.554 0.000 0.966 184 L HN 0.118 nan 8.230 nan 0.000 0.454 185 K N 0.312 120.566 120.400 -0.243 0.000 2.446 185 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 185 K C -0.120 176.387 176.600 -0.154 0.000 1.027 185 K CA -0.042 56.144 56.287 -0.168 0.000 1.166 185 K CB 0.572 32.997 32.500 -0.125 0.000 0.869 185 K HN 0.089 nan 8.250 nan 0.000 0.504 186 I N 2.325 122.805 120.570 -0.150 0.000 2.412 186 I HA 0.262 4.432 4.170 -0.001 0.000 0.296 186 I C -2.443 173.635 176.117 -0.065 0.000 0.987 186 I CA -3.388 57.852 61.300 -0.101 0.000 1.180 186 I CB 0.981 38.934 38.000 -0.080 0.000 1.340 186 I HN -0.230 nan 8.210 nan 0.000 0.455 187 P HA 0.121 nan 4.420 nan 0.000 0.265 187 P C 1.305 178.576 177.300 -0.048 0.000 1.193 187 P CA -0.064 63.013 63.100 -0.039 0.000 0.765 187 P CB 0.490 32.176 31.700 -0.024 0.000 0.823 188 I N 0.402 120.939 120.570 -0.054 0.000 2.567 188 I HA -0.081 4.089 4.170 -0.001 0.000 0.257 188 I C 1.867 177.943 176.117 -0.068 0.000 1.184 188 I CA 1.534 62.788 61.300 -0.077 0.000 1.451 188 I CB -1.154 36.800 38.000 -0.075 0.000 1.089 188 I HN 0.316 nan 8.210 nan 0.000 0.441 189 G N 1.058 109.832 108.800 -0.043 0.000 2.498 189 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.219 189 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.219 189 G C 1.026 175.907 174.900 -0.032 0.000 1.119 189 G CA 0.804 45.885 45.100 -0.033 0.000 0.766 189 G HN 0.396 nan 8.290 nan 0.000 0.552 190 D N -0.294 120.085 120.400 -0.035 0.000 2.339 190 D HA 0.185 4.825 4.640 -0.001 0.000 0.217 190 D C 1.245 177.523 176.300 -0.037 0.000 1.050 190 D CA 0.043 54.028 54.000 -0.024 0.000 0.856 190 D CB 0.463 41.256 40.800 -0.010 0.000 0.922 190 D HN 0.264 nan 8.370 nan 0.000 0.518 191 L N -0.286 120.891 121.223 -0.076 0.000 2.397 191 L HA 0.384 4.723 4.340 -0.001 0.000 0.266 191 L C 0.634 177.434 176.870 -0.116 0.000 1.040 191 L CA -0.780 53.981 54.840 -0.131 0.000 0.800 191 L CB 0.611 42.508 42.059 -0.270 0.000 1.324 191 L HN -0.334 nan 8.230 nan 0.000 0.469 192 N N 0.151 118.766 118.700 -0.141 0.000 2.699 192 N HA 0.258 4.997 4.740 -0.001 0.000 0.317 192 N C 0.077 175.512 175.510 -0.125 0.000 1.661 192 N CA 0.106 53.097 53.050 -0.097 0.000 0.979 192 N CB 0.341 38.798 38.487 -0.050 0.000 1.329 192 N HN 0.608 nan 8.380 nan 0.000 0.497 193 I N -0.694 119.775 120.570 -0.167 0.000 4.139 193 I HA 0.347 4.517 4.170 -0.001 0.000 0.320 193 I C -0.161 175.894 176.117 -0.103 0.000 1.290 193 I CA -0.020 61.177 61.300 -0.172 0.000 1.253 193 I CB 0.582 38.405 38.000 -0.296 0.000 1.122 193 I HN 0.045 nan 8.210 nan 0.000 0.421 194 I N 2.077 122.598 120.570 -0.083 0.000 2.529 194 I HA 0.065 4.234 4.170 -0.001 0.000 0.284 194 I C 0.391 176.489 176.117 -0.030 0.000 1.082 194 I CA 0.125 61.396 61.300 -0.049 0.000 1.406 194 I CB 1.083 39.062 38.000 -0.035 0.000 1.405 194 I HN 0.191 nan 8.210 nan 0.000 0.548 195 T N 1.712 116.257 114.554 -0.015 0.000 2.932 195 T HA 0.389 4.738 4.350 -0.001 0.000 0.289 195 T C -0.004 174.705 174.700 0.016 0.000 1.039 195 T CA -0.817 61.282 62.100 -0.002 0.000 1.024 195 T CB 1.917 70.785 68.868 -0.000 0.000 1.090 195 T HN 0.596 nan 8.240 nan 0.000 0.496 196 Q N -0.031 119.780 119.800 0.017 0.000 2.179 196 Q HA 0.109 4.449 4.340 -0.001 0.000 0.213 196 Q C 0.872 176.890 176.000 0.031 0.000 0.833 196 Q CA -0.399 55.420 55.803 0.027 0.000 0.990 196 Q CB 0.426 29.174 28.738 0.017 0.000 1.132 196 Q HN 0.741 nan 8.270 nan 0.000 0.493 197 D N 2.066 122.483 120.400 0.029 0.000 2.049 197 D HA -0.142 4.497 4.640 -0.001 0.000 0.233 197 D C 0.494 176.816 176.300 0.037 0.000 0.994 197 D CA 0.970 54.986 54.000 0.027 0.000 0.925 197 D CB 0.137 40.950 40.800 0.021 0.000 1.146 197 D HN 0.121 nan 8.370 nan 0.000 0.472 198 N N 0.461 119.189 118.700 0.046 0.000 3.025 198 N HA 0.078 4.818 4.740 -0.001 0.000 0.315 198 N C 1.359 176.920 175.510 0.084 0.000 1.511 198 N CA -0.229 52.853 53.050 0.052 0.000 1.097 198 N CB 0.204 38.716 38.487 0.043 0.000 1.395 198 N HN 0.312 nan 8.380 nan 0.000 0.511 199 M N -0.539 119.121 119.600 0.100 0.000 2.419 199 M HA 0.086 4.565 4.480 -0.001 0.000 0.264 199 M C 0.057 176.433 176.300 0.127 0.000 1.082 199 M CA 0.700 56.101 55.300 0.168 0.000 1.119 199 M CB -0.289 32.432 32.600 0.201 0.000 1.398 199 M HN -0.122 nan 8.290 nan 0.000 0.453 200 K N 2.339 122.780 120.400 0.068 0.000 3.257 200 K HA -0.099 4.220 4.320 -0.001 0.000 0.270 200 K C -0.077 176.530 176.600 0.012 0.000 0.984 200 K CA 1.035 57.347 56.287 0.041 0.000 0.739 200 K CB -2.540 29.993 32.500 0.056 0.000 1.351 200 K HN 0.848 nan 8.250 nan 0.000 0.463 201 S N -1.116 114.575 115.700 -0.014 0.000 2.572 201 S HA 0.449 4.918 4.470 -0.001 0.000 0.279 201 S C 0.722 175.294 174.600 -0.046 0.000 1.341 201 S CA -0.506 57.659 58.200 -0.058 0.000 1.043 201 S CB 1.237 64.397 63.200 -0.066 0.000 0.887 201 S HN 0.383 nan 8.310 nan 0.000 0.516 202 C N 1.809 121.074 119.300 -0.059 0.000 2.973 202 C HA 0.680 5.140 4.460 -0.001 0.000 0.329 202 C C 0.052 175.010 174.990 -0.054 0.000 1.327 202 C CA -0.775 58.213 59.018 -0.051 0.000 1.632 202 C CB 1.754 29.463 27.740 -0.052 0.000 2.098 202 C HN 0.984 nan 8.230 nan 0.000 0.469 203 Q N 0.015 119.785 119.800 -0.050 0.000 2.418 203 Q HA 0.397 4.736 4.340 -0.001 0.000 0.276 203 Q C 0.499 176.467 176.000 -0.053 0.000 1.081 203 Q CA -0.822 54.956 55.803 -0.043 0.000 0.864 203 Q CB 1.257 29.976 28.738 -0.032 0.000 1.384 203 Q HN 0.558 nan 8.270 nan 0.000 0.467 204 M N 0.279 119.853 119.600 -0.043 0.000 2.279 204 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 204 M C 1.760 178.026 176.300 -0.058 0.000 1.062 204 M CA 1.596 56.866 55.300 -0.050 0.000 1.099 204 M CB -0.933 31.648 32.600 -0.033 0.000 1.394 204 M HN 0.760 nan 8.290 nan 0.000 0.426 205 T N -3.436 111.090 114.554 -0.047 0.000 3.129 205 T HA 0.043 4.392 4.350 -0.001 0.000 0.251 205 T C 0.747 175.415 174.700 -0.053 0.000 1.117 205 T CA 0.042 62.115 62.100 -0.045 0.000 1.034 205 T CB -0.696 68.153 68.868 -0.032 0.000 0.968 205 T HN 0.154 nan 8.240 nan 0.000 0.526 206 T N 4.856 119.371 114.554 -0.064 0.000 2.853 206 T HA 0.247 4.597 4.350 -0.001 0.000 0.298 206 T C -2.500 172.149 174.700 -0.085 0.000 0.978 206 T CA -0.797 61.262 62.100 -0.067 0.000 1.152 206 T CB 0.666 69.492 68.868 -0.070 0.000 0.914 206 T HN 0.184 nan 8.240 nan 0.000 0.539 207 P HA 0.045 nan 4.420 nan 0.000 0.265 207 P C 1.016 178.263 177.300 -0.088 0.000 1.193 207 P CA -0.146 62.914 63.100 -0.067 0.000 0.765 207 P CB 0.476 32.150 31.700 -0.043 0.000 0.823 208 V N 3.965 123.815 119.914 -0.107 0.000 2.392 208 V HA -0.243 3.876 4.120 -0.001 0.000 0.249 208 V C 2.101 178.167 176.094 -0.047 0.000 1.059 208 V CA 1.709 63.936 62.300 -0.122 0.000 1.051 208 V CB -0.978 30.776 31.823 -0.115 0.000 0.658 208 V HN 0.584 nan 8.190 nan 0.000 0.455 209 I N 0.769 121.321 120.570 -0.029 0.000 2.264 209 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 209 I C 1.891 178.003 176.117 -0.008 0.000 1.111 209 I CA 1.849 63.143 61.300 -0.009 0.000 1.382 209 I CB -0.439 37.556 38.000 -0.008 0.000 1.060 209 I HN 0.312 nan 8.210 nan 0.000 0.418 210 D N -0.519 119.869 120.400 -0.020 0.000 2.178 210 D HA -0.107 4.533 4.640 -0.001 0.000 0.202 210 D C 2.405 178.699 176.300 -0.010 0.000 0.974 210 D CA 1.164 55.154 54.000 -0.016 0.000 0.841 210 D CB -0.225 40.560 40.800 -0.024 0.000 0.953 210 D HN 0.250 nan 8.370 nan 0.000 0.478 211 V N 0.931 120.834 119.914 -0.019 0.000 2.295 211 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 211 V C 2.380 178.498 176.094 0.041 0.000 1.049 211 V CA 1.144 63.448 62.300 0.006 0.000 1.024 211 V CB -0.377 31.435 31.823 -0.017 0.000 0.648 211 V HN 0.212 nan 8.190 nan 0.000 0.447 212 I N -0.367 120.228 120.570 0.042 0.000 2.208 212 I HA -0.318 3.851 4.170 -0.001 0.000 0.245 212 I C 2.675 178.807 176.117 0.026 0.000 1.097 212 I CA 1.609 62.935 61.300 0.044 0.000 1.363 212 I CB -0.540 37.484 38.000 0.041 0.000 1.051 212 I HN 0.367 nan 8.210 nan 0.000 0.413 213 Q N 0.280 120.091 119.800 0.017 0.000 2.096 213 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 213 Q C 2.356 178.365 176.000 0.015 0.000 0.982 213 Q CA 1.611 57.422 55.803 0.013 0.000 0.850 213 Q CB -0.186 28.556 28.738 0.007 0.000 0.901 213 Q HN 0.576 nan 8.270 nan 0.000 0.422 214 M N 0.108 119.719 119.600 0.018 0.000 2.175 214 M HA -0.152 4.327 4.480 -0.001 0.000 0.264 214 M C 2.129 178.446 176.300 0.029 0.000 1.063 214 M CA 1.246 56.560 55.300 0.023 0.000 1.119 214 M CB -0.239 32.375 32.600 0.024 0.000 1.377 214 M HN 0.195 nan 8.290 nan 0.000 0.415 215 L N -0.193 121.049 121.223 0.032 0.000 2.017 215 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 215 L C 2.896 179.773 176.870 0.010 0.000 1.073 215 L CA 1.925 56.779 54.840 0.024 0.000 0.745 215 L CB -1.262 40.809 42.059 0.020 0.000 0.894 215 L HN 0.468 nan 8.230 nan 0.000 0.432 216 T N -3.253 111.307 114.554 0.009 0.000 2.732 216 T HA -0.205 4.145 4.350 -0.001 0.000 0.261 216 T C 1.821 176.525 174.700 0.008 0.000 1.040 216 T CA 0.991 63.094 62.100 0.005 0.000 1.145 216 T CB -0.389 68.482 68.868 0.005 0.000 0.866 216 T HN 0.299 nan 8.240 nan 0.000 0.427 217 Q N 0.935 120.741 119.800 0.011 0.000 2.124 217 Q HA 0.082 4.422 4.340 -0.001 0.000 0.202 217 Q C 2.666 178.674 176.000 0.014 0.000 0.977 217 Q CA 1.334 57.143 55.803 0.011 0.000 0.850 217 Q CB -0.520 28.224 28.738 0.011 0.000 0.901 217 Q HN 0.727 nan 8.270 nan 0.000 0.429 218 G N 0.301 109.112 108.800 0.018 0.000 2.572 218 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 218 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 218 G C 0.065 174.978 174.900 0.022 0.000 1.133 218 G CA -0.248 44.866 45.100 0.024 0.000 0.791 218 G HN 0.167 nan 8.290 nan 0.000 0.538 219 R N -1.203 119.306 120.500 0.014 0.000 3.333 219 R HA -0.158 4.181 4.340 -0.001 0.000 0.256 219 R C -0.052 176.254 176.300 0.010 0.000 1.010 219 R CA 1.015 57.120 56.100 0.008 0.000 0.680 219 R CB -3.075 27.232 30.300 0.011 0.000 1.102 219 R HN 0.809 nan 8.270 nan 0.000 0.440 220 V N -3.432 116.488 119.914 0.010 0.000 3.001 220 V HA 0.733 4.852 4.120 -0.001 0.000 0.314 220 V C 1.169 177.251 176.094 -0.020 0.000 1.099 220 V CA -0.252 62.058 62.300 0.016 0.000 0.989 220 V CB 2.504 34.363 31.823 0.059 0.000 1.040 220 V HN 0.202 nan 8.190 nan 0.000 0.434 221 S N 0.033 115.705 115.700 -0.046 0.000 2.539 221 S HA 0.422 4.892 4.470 -0.001 0.000 0.221 221 S C 0.564 175.109 174.600 -0.090 0.000 0.987 221 S CA 0.314 58.427 58.200 -0.144 0.000 0.929 221 S CB -0.487 62.541 63.200 -0.288 0.000 0.832 221 S HN 1.805 nan 8.310 nan 0.000 0.492 222 S N 0.346 116.077 115.700 0.051 0.000 2.588 222 S HA 0.737 5.207 4.470 -0.001 0.000 0.269 222 S C -1.085 173.663 174.600 0.246 0.000 1.157 222 S CA -0.439 57.849 58.200 0.147 0.000 0.824 222 S CB 1.443 64.784 63.200 0.234 0.000 1.126 222 S HN 1.005 nan 8.310 nan 0.000 0.464 223 V N -1.594 118.442 119.914 0.203 0.000 2.709 223 V HA 0.862 4.981 4.120 -0.001 0.000 0.308 223 V C -3.057 172.973 176.094 -0.105 0.000 1.062 223 V CA -2.541 59.819 62.300 0.099 0.000 0.901 223 V CB 1.651 33.517 31.823 0.073 0.000 1.003 223 V HN 0.847 nan 8.190 nan 0.000 0.425 224 P HA 0.433 nan 4.420 nan 0.000 0.280 224 P C -0.971 176.156 177.300 -0.289 0.000 1.244 224 P CA -0.142 62.538 63.100 -0.700 0.000 0.784 224 P CB 1.247 32.274 31.700 -1.122 0.000 0.913 225 I N 4.798 125.252 120.570 -0.194 0.000 2.354 225 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 225 I C 0.850 176.918 176.117 -0.083 0.000 0.989 225 I CA -0.962 60.279 61.300 -0.098 0.000 1.188 225 I CB 0.671 38.646 38.000 -0.042 0.000 1.342 225 I HN 0.378 nan 8.210 nan 0.000 0.457 226 I N 2.721 123.254 120.570 -0.062 0.000 2.957 226 I HA 0.697 4.867 4.170 -0.001 0.000 0.310 226 I C -0.349 175.768 176.117 0.001 0.000 1.063 226 I CA -0.884 60.399 61.300 -0.028 0.000 1.033 226 I CB 2.124 40.097 38.000 -0.045 0.000 1.230 226 I HN 0.459 nan 8.210 nan 0.000 0.447 227 D N 2.223 122.649 120.400 0.043 0.000 2.506 227 D HA 0.106 4.746 4.640 -0.001 0.000 0.272 227 D C 0.918 177.243 176.300 0.042 0.000 1.214 227 D CA -0.292 53.738 54.000 0.050 0.000 1.067 227 D CB 0.349 41.198 40.800 0.082 0.000 1.117 227 D HN 0.673 nan 8.370 nan 0.000 0.578 228 E N 0.147 120.372 120.200 0.041 0.000 2.209 228 E HA -0.241 4.109 4.350 -0.001 0.000 0.196 228 E C 0.585 177.204 176.600 0.032 0.000 0.993 228 E CA 1.156 57.572 56.400 0.028 0.000 0.819 228 E CB -0.986 28.728 29.700 0.024 0.000 0.745 228 E HN 0.627 nan 8.360 nan 0.000 0.477 229 N N 0.109 118.856 118.700 0.079 0.000 2.322 229 N HA 0.196 4.935 4.740 -0.001 0.000 0.194 229 N C 0.677 176.110 175.510 -0.129 0.000 1.126 229 N CA 0.351 53.427 53.050 0.044 0.000 0.845 229 N CB 0.843 39.455 38.487 0.208 0.000 0.976 229 N HN 0.380 nan 8.380 nan 0.000 0.475 230 G N 0.172 108.925 108.800 -0.079 0.000 2.157 230 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.239 230 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.239 230 G C -0.369 174.425 174.900 -0.177 0.000 0.982 230 G CA -0.393 44.621 45.100 -0.143 0.000 0.650 230 G HN 0.334 nan 8.290 nan 0.000 0.527 231 Y N -0.412 119.876 120.300 -0.020 0.000 2.442 231 Y HA 0.455 5.004 4.550 -0.001 0.000 0.330 231 Y C 0.937 176.818 175.900 -0.031 0.000 1.129 231 Y CA -0.708 57.381 58.100 -0.019 0.000 1.365 231 Y CB 0.908 39.360 38.460 -0.014 0.000 1.233 231 Y HN 0.203 nan 8.280 nan 0.000 0.529 232 L N 6.431 127.719 121.223 0.109 0.000 2.418 232 L HA 0.107 4.447 4.340 -0.001 0.000 0.274 232 L C 0.590 177.490 176.870 0.050 0.000 1.135 232 L CA 0.547 55.406 54.840 0.031 0.000 0.870 232 L CB -0.114 41.952 42.059 0.011 0.000 1.154 232 L HN 0.745 nan 8.230 nan 0.000 0.462 233 I N 0.974 121.555 120.570 0.019 0.000 4.312 233 I HA 0.448 4.617 4.170 -0.001 0.000 0.324 233 I C 0.558 176.682 176.117 0.012 0.000 1.298 233 I CA -0.289 61.023 61.300 0.019 0.000 1.231 233 I CB 0.149 38.160 38.000 0.017 0.000 1.152 233 I HN 0.674 nan 8.210 nan 0.000 0.421 234 N N -0.870 117.828 118.700 -0.002 0.000 3.308 234 N HA 0.621 5.361 4.740 -0.001 0.000 0.276 234 N C -1.844 173.663 175.510 -0.005 0.000 1.533 234 N CA -0.603 52.457 53.050 0.017 0.000 0.878 234 N CB 2.487 40.996 38.487 0.037 0.000 1.566 234 N HN -0.104 nan 8.380 nan 0.000 0.546 235 V N 1.254 121.200 119.914 0.053 0.000 2.888 235 V HA 0.416 4.535 4.120 -0.001 0.000 0.309 235 V C -1.675 174.512 176.094 0.156 0.000 1.114 235 V CA -0.562 61.780 62.300 0.069 0.000 0.940 235 V CB 1.700 33.620 31.823 0.161 0.000 1.021 235 V HN 0.641 nan 8.190 nan 0.000 0.426 236 Y N 2.836 123.150 120.300 0.023 0.000 2.328 236 Y HA 0.545 5.095 4.550 -0.001 0.000 0.336 236 Y C 0.334 176.264 175.900 0.050 0.000 0.960 236 Y CA -0.470 57.650 58.100 0.033 0.000 1.134 236 Y CB 1.445 39.910 38.460 0.009 0.000 1.166 236 Y HN 0.690 nan 8.280 nan 0.000 0.464 237 E N 3.494 123.510 120.200 -0.307 0.000 2.248 237 E HA 0.429 4.778 4.350 -0.001 0.000 0.272 237 E C 0.383 176.813 176.600 -0.283 0.000 1.008 237 E CA -0.038 56.239 56.400 -0.204 0.000 0.856 237 E CB 1.663 31.300 29.700 -0.103 0.000 1.120 237 E HN 0.870 nan 8.360 nan 0.000 0.397 238 A N 2.370 125.045 122.820 -0.241 0.000 1.948 238 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 238 A C 1.699 179.158 177.584 -0.208 0.000 1.177 238 A CA 1.543 53.447 52.037 -0.222 0.000 0.636 238 A CB -0.916 17.907 19.000 -0.295 0.000 0.815 238 A HN 0.751 nan 8.150 nan 0.000 0.449 239 Y N 0.373 120.605 120.300 -0.112 0.000 2.207 239 Y HA -0.245 4.305 4.550 -0.001 0.000 0.287 239 Y C 2.266 178.078 175.900 -0.146 0.000 1.156 239 Y CA 0.921 58.958 58.100 -0.105 0.000 1.182 239 Y CB -0.263 38.145 38.460 -0.087 0.000 0.979 239 Y HN 0.311 nan 8.280 nan 0.000 0.521 240 D N -0.252 120.054 120.400 -0.157 0.000 2.178 240 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 240 D C 2.261 178.487 176.300 -0.122 0.000 0.980 240 D CA 1.161 54.980 54.000 -0.300 0.000 0.842 240 D CB -0.345 39.894 40.800 -0.935 0.000 0.948 240 D HN 0.203 nan 8.370 nan 0.000 0.472 241 V N 1.001 120.879 119.914 -0.061 0.000 2.343 241 V HA -0.229 3.891 4.120 -0.001 0.000 0.247 241 V C 2.476 178.613 176.094 0.071 0.000 1.051 241 V CA 1.115 63.482 62.300 0.111 0.000 1.036 241 V CB -0.349 31.539 31.823 0.109 0.000 0.654 241 V HN 0.110 nan 8.190 nan 0.000 0.451 242 L N 0.979 122.230 121.223 0.047 0.000 2.056 242 L HA -0.006 4.333 4.340 -0.001 0.000 0.207 242 L C 2.592 179.490 176.870 0.047 0.000 1.078 242 L CA 2.271 57.142 54.840 0.052 0.000 0.749 242 L CB -1.591 40.509 42.059 0.069 0.000 0.901 242 L HN 0.345 nan 8.230 nan 0.000 0.433 243 G N -0.783 108.042 108.800 0.042 0.000 2.418 243 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 243 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 243 G C 1.674 176.600 174.900 0.045 0.000 1.158 243 G CA 0.901 46.021 45.100 0.033 0.000 0.771 243 G HN 0.305 nan 8.290 nan 0.000 0.545 244 L N 0.727 121.991 121.223 0.068 0.000 1.989 244 L HA 0.004 4.344 4.340 -0.001 0.000 0.211 244 L C 2.704 179.611 176.870 0.061 0.000 1.071 244 L CA 1.534 56.425 54.840 0.086 0.000 0.749 244 L CB -0.400 41.745 42.059 0.145 0.000 0.890 244 L HN 0.266 nan 8.230 nan 0.000 0.431 245 I N -0.603 120.000 120.570 0.056 0.000 2.315 245 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 245 I C 2.452 178.588 176.117 0.032 0.000 1.117 245 I CA 1.138 62.462 61.300 0.041 0.000 1.404 245 I CB -0.426 37.598 38.000 0.040 0.000 1.071 245 I HN 0.291 nan 8.210 nan 0.000 0.419 246 K N 1.222 121.641 120.400 0.031 0.000 2.296 246 K HA -0.053 4.266 4.320 -0.001 0.000 0.200 246 K C 1.634 178.246 176.600 0.021 0.000 1.048 246 K CA 1.197 57.497 56.287 0.023 0.000 0.966 246 K CB -0.004 32.509 32.500 0.021 0.000 0.754 246 K HN 0.367 nan 8.250 nan 0.000 0.466 247 G N 0.201 109.017 108.800 0.025 0.000 3.284 247 G HA2 0.351 4.310 3.960 -0.001 0.000 0.236 247 G HA3 0.351 4.310 3.960 -0.001 0.000 0.236 247 G C 0.243 175.156 174.900 0.022 0.000 1.158 247 G CA 0.324 45.437 45.100 0.023 0.000 0.774 247 G HN 0.549 nan 8.290 nan 0.000 0.545 254 S N 1.431 117.123 115.700 -0.013 0.000 2.528 254 S HA 0.213 4.683 4.470 -0.001 0.000 0.219 254 S C 0.782 175.365 174.600 -0.029 0.000 0.985 254 S CA 0.252 58.440 58.200 -0.020 0.000 0.914 254 S CB -0.862 62.330 63.200 -0.014 0.000 0.776 254 S HN 0.469 nan 8.310 nan 0.000 0.526 255 L N 2.263 123.469 121.223 -0.029 0.000 2.483 255 L HA 0.470 4.809 4.340 -0.001 0.000 0.275 255 L C 0.260 177.092 176.870 -0.063 0.000 1.220 255 L CA -0.475 54.343 54.840 -0.037 0.000 0.833 255 L CB 0.022 42.065 42.059 -0.028 0.000 1.102 255 L HN 0.209 nan 8.230 nan 0.000 0.490 256 S N 1.625 117.286 115.700 -0.066 0.000 2.603 256 S HA 0.247 4.717 4.470 -0.001 0.000 0.268 256 S C 1.148 175.663 174.600 -0.142 0.000 1.317 256 S CA -0.380 57.766 58.200 -0.090 0.000 1.012 256 S CB 1.519 64.679 63.200 -0.066 0.000 0.926 256 S HN 0.615 nan 8.310 nan 0.000 0.539 257 V N 2.751 122.549 119.914 -0.193 0.000 2.282 257 V HA -0.145 3.975 4.120 -0.001 0.000 0.249 257 V C 2.727 178.710 176.094 -0.185 0.000 1.057 257 V CA 2.586 64.702 62.300 -0.307 0.000 1.032 257 V CB -1.717 29.940 31.823 -0.277 0.000 0.645 257 V HN 1.102 nan 8.190 nan 0.000 0.447 258 G N -0.873 107.865 108.800 -0.103 0.000 2.476 258 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.218 258 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.218 258 G C 1.432 176.311 174.900 -0.035 0.000 1.164 258 G CA 1.126 46.196 45.100 -0.051 0.000 0.768 258 G HN 0.595 nan 8.290 nan 0.000 0.560 259 E N 0.512 120.685 120.200 -0.045 0.000 2.031 259 E HA -0.037 4.312 4.350 -0.001 0.000 0.193 259 E C 3.000 179.594 176.600 -0.011 0.000 0.994 259 E CA 0.780 57.165 56.400 -0.025 0.000 0.800 259 E CB -0.260 29.422 29.700 -0.029 0.000 0.752 259 E HN 0.394 nan 8.360 nan 0.000 0.447 260 A N 1.379 124.177 122.820 -0.037 0.000 1.908 260 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 260 A C 2.225 179.881 177.584 0.120 0.000 1.181 260 A CA 1.227 53.277 52.037 0.021 0.000 0.627 260 A CB -0.776 18.175 19.000 -0.081 0.000 0.818 260 A HN 0.154 nan 8.150 nan 0.000 0.445 261 L N -1.338 119.943 121.223 0.097 0.000 2.079 261 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 261 L C 2.844 179.766 176.870 0.086 0.000 1.081 261 L CA 1.577 56.503 54.840 0.143 0.000 0.752 261 L CB -0.431 41.689 42.059 0.102 0.000 0.896 261 L HN 0.449 nan 8.230 nan 0.000 0.433 262 M N -0.968 118.662 119.600 0.050 0.000 2.213 262 M HA -0.205 4.274 4.480 -0.001 0.000 0.263 262 M C 2.254 178.578 176.300 0.039 0.000 1.062 262 M CA 1.650 56.971 55.300 0.035 0.000 1.105 262 M CB -0.301 32.310 32.600 0.019 0.000 1.385 262 M HN 0.160 nan 8.290 nan 0.000 0.417 263 R N -0.449 120.082 120.500 0.051 0.000 2.235 263 R HA 0.023 4.362 4.340 -0.001 0.000 0.213 263 R C 1.061 177.393 176.300 0.054 0.000 1.059 263 R CA 0.257 56.387 56.100 0.050 0.000 0.997 263 R CB -0.279 30.054 30.300 0.055 0.000 0.884 263 R HN 0.304 nan 8.270 nan 0.000 0.462 264 R N 1.893 122.435 120.500 0.070 0.000 2.543 264 R HA 0.030 4.369 4.340 -0.001 0.000 0.277 264 R C -0.016 176.303 176.300 0.032 0.000 1.074 264 R CA -0.060 56.073 56.100 0.055 0.000 1.076 264 R CB 0.734 31.078 30.300 0.073 0.000 0.993 264 R HN 0.050 nan 8.270 nan 0.000 0.459 273 T N 0.381 114.572 114.554 -0.605 0.000 2.916 273 T HA 0.800 5.150 4.350 -0.001 0.000 0.292 273 T C -0.451 173.971 174.700 -0.462 0.000 1.055 273 T CA -0.109 61.774 62.100 -0.362 0.000 1.009 273 T CB 1.774 70.609 68.868 -0.056 0.000 1.118 273 T HN 1.629 nan 8.240 nan 0.000 0.497 274 C N 0.149 119.340 119.300 -0.182 0.000 3.323 274 C HA 0.989 5.449 4.460 -0.001 0.000 0.324 274 C C 0.178 175.157 174.990 -0.018 0.000 1.428 274 C CA -0.207 58.761 59.018 -0.084 0.000 1.368 274 C CB 1.031 28.786 27.740 0.025 0.000 1.731 274 C HN 1.361 nan 8.230 nan 0.000 0.455 275 T N -1.904 112.647 114.554 -0.006 0.000 2.940 275 T HA 0.488 4.837 4.350 -0.001 0.000 0.288 275 T C 0.630 175.330 174.700 0.000 0.000 1.045 275 T CA -0.205 61.897 62.100 0.003 0.000 1.018 275 T CB 1.504 70.375 68.868 0.005 0.000 1.151 275 T HN 1.121 nan 8.240 nan 0.000 0.529 276 K N 0.554 120.953 120.400 -0.002 0.000 2.442 276 K HA -0.026 4.294 4.320 -0.001 0.000 0.198 276 K C 1.112 177.704 176.600 -0.012 0.000 1.044 276 K CA 1.020 57.301 56.287 -0.010 0.000 0.948 276 K CB -0.296 32.199 32.500 -0.010 0.000 0.762 276 K HN 0.384 nan 8.250 nan 0.000 0.472 277 N N 1.187 119.883 118.700 -0.007 0.000 2.422 277 N HA -0.017 4.723 4.740 -0.001 0.000 0.181 277 N C -0.502 175.002 175.510 -0.010 0.000 1.080 277 N CA 0.351 53.397 53.050 -0.007 0.000 0.893 277 N CB 0.069 38.555 38.487 -0.001 0.000 0.973 277 N HN 0.291 nan 8.380 nan 0.000 0.456 278 D N 1.696 122.091 120.400 -0.009 0.000 2.372 278 D HA 0.081 4.720 4.640 -0.001 0.000 0.243 278 D C 0.456 176.743 176.300 -0.023 0.000 1.121 278 D CA 0.361 54.356 54.000 -0.008 0.000 0.898 278 D CB 1.018 41.820 40.800 0.003 0.000 1.202 278 D HN -0.214 nan 8.370 nan 0.000 0.428 279 K N 1.454 121.837 120.400 -0.028 0.000 2.118 279 K HA 0.133 4.452 4.320 -0.001 0.000 0.264 279 K C 0.931 177.495 176.600 -0.061 0.000 1.000 279 K CA -0.784 55.473 56.287 -0.050 0.000 0.929 279 K CB 1.002 33.469 32.500 -0.055 0.000 1.021 279 K HN 0.174 nan 8.250 nan 0.000 0.463 280 L N 2.249 123.423 121.223 -0.083 0.000 2.083 280 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 280 L C 1.872 178.677 176.870 -0.109 0.000 1.083 280 L CA 1.980 56.764 54.840 -0.093 0.000 0.752 280 L CB -0.888 41.122 42.059 -0.081 0.000 0.899 280 L HN 0.806 nan 8.230 nan 0.000 0.433 281 S N -2.743 112.884 115.700 -0.122 0.000 2.383 281 S HA -0.207 4.263 4.470 -0.001 0.000 0.229 281 S C 1.874 176.431 174.600 -0.071 0.000 1.030 281 S CA 1.664 59.796 58.200 -0.114 0.000 1.002 281 S CB -1.206 61.925 63.200 -0.114 0.000 0.829 281 S HN 0.512 nan 8.310 nan 0.000 0.467 282 T N 2.728 117.254 114.554 -0.047 0.000 2.737 282 T HA 0.130 4.479 4.350 -0.001 0.000 0.265 282 T C 1.770 176.471 174.700 0.001 0.000 1.038 282 T CA 1.479 63.573 62.100 -0.009 0.000 1.144 282 T CB -0.494 68.379 68.868 0.007 0.000 0.866 282 T HN 0.385 nan 8.240 nan 0.000 0.434 283 I N 0.722 121.274 120.570 -0.029 0.000 2.226 283 I HA -0.170 3.999 4.170 -0.001 0.000 0.245 283 I C 2.530 178.518 176.117 -0.215 0.000 1.100 283 I CA 1.270 62.517 61.300 -0.087 0.000 1.374 283 I CB -0.370 37.552 38.000 -0.129 0.000 1.057 283 I HN 0.228 nan 8.210 nan 0.000 0.413 284 M N 0.081 119.585 119.600 -0.160 0.000 2.080 284 M HA -0.252 4.227 4.480 -0.001 0.000 0.260 284 M C 1.832 178.069 176.300 -0.104 0.000 1.068 284 M CA 1.768 56.977 55.300 -0.152 0.000 1.109 284 M CB -0.542 31.990 32.600 -0.114 0.000 1.342 284 M HN 0.182 nan 8.290 nan 0.000 0.405 285 D N 0.260 120.628 120.400 -0.053 0.000 2.097 285 D HA -0.131 4.508 4.640 -0.001 0.000 0.195 285 D C 1.695 178.021 176.300 0.043 0.000 0.989 285 D CA 1.160 55.157 54.000 -0.005 0.000 0.827 285 D CB -0.561 40.246 40.800 0.013 0.000 0.966 285 D HN 0.295 nan 8.370 nan 0.000 0.456 286 N N 0.421 119.176 118.700 0.091 0.000 2.188 286 N HA -0.046 4.693 4.740 -0.001 0.000 0.184 286 N C 2.052 177.720 175.510 0.264 0.000 1.018 286 N CA 0.247 53.462 53.050 0.274 0.000 0.858 286 N CB -0.150 38.605 38.487 0.447 0.000 0.989 286 N HN 0.277 nan 8.380 nan 0.000 0.426 287 I N 1.085 121.600 120.570 -0.091 0.000 2.226 287 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 287 I C 2.242 178.351 176.117 -0.013 0.000 1.100 287 I CA 1.064 62.241 61.300 -0.205 0.000 1.374 287 I CB -0.040 37.682 38.000 -0.463 0.000 1.057 287 I HN 0.115 nan 8.210 nan 0.000 0.413 288 R N 0.699 121.189 120.500 -0.017 0.000 2.073 288 R HA -0.122 4.218 4.340 -0.001 0.000 0.229 288 R C 2.286 178.619 176.300 0.054 0.000 1.120 288 R CA 1.119 57.224 56.100 0.009 0.000 0.967 288 R CB -0.213 30.082 30.300 -0.007 0.000 0.862 288 R HN 0.349 nan 8.270 nan 0.000 0.436 289 K N 0.513 120.962 120.400 0.083 0.000 2.057 289 K HA -0.054 4.265 4.320 -0.001 0.000 0.207 289 K C 2.069 178.735 176.600 0.111 0.000 1.049 289 K CA 1.439 57.781 56.287 0.090 0.000 0.931 289 K CB -0.088 32.475 32.500 0.104 0.000 0.714 289 K HN 0.123 nan 8.250 nan 0.000 0.440 290 A N 1.018 123.950 122.820 0.188 0.000 2.119 290 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 290 A C 0.266 177.955 177.584 0.176 0.000 1.152 290 A CA 0.198 52.358 52.037 0.204 0.000 0.708 290 A CB -0.237 18.997 19.000 0.390 0.000 0.805 290 A HN 0.301 nan 8.150 nan 0.000 0.460 291 R N -1.205 119.389 120.500 0.158 0.000 3.127 291 R HA -0.132 4.207 4.340 -0.001 0.000 0.247 291 R C -0.349 176.107 176.300 0.261 0.000 0.896 291 R CA 0.584 56.784 56.100 0.167 0.000 0.624 291 R CB -2.377 27.997 30.300 0.124 0.000 1.154 291 R HN 0.719 nan 8.270 nan 0.000 0.474 292 V N -3.700 116.376 119.914 0.271 0.000 2.919 292 V HA 0.428 4.547 4.120 -0.001 0.000 0.316 292 V C 0.957 177.222 176.094 0.285 0.000 1.077 292 V CA -0.721 61.769 62.300 0.315 0.000 0.977 292 V CB 2.116 34.148 31.823 0.348 0.000 1.039 292 V HN 0.391 nan 8.190 nan 0.000 0.441 293 H N 1.726 120.813 119.070 0.027 0.000 2.652 293 H HA 0.336 4.891 4.556 -0.001 0.000 0.274 293 H C 0.359 175.637 175.328 -0.083 0.000 1.021 293 H CA 0.041 56.069 56.048 -0.033 0.000 1.187 293 H CB 0.762 30.511 29.762 -0.022 0.000 1.505 293 H HN 0.719 nan 8.280 nan 0.000 0.530 294 R N -0.339 120.176 120.500 0.024 0.000 2.643 294 R HA 0.316 4.655 4.340 -0.001 0.000 0.269 294 R C -2.003 174.252 176.300 -0.076 0.000 1.037 294 R CA -0.672 55.346 56.100 -0.136 0.000 0.894 294 R CB 1.152 31.297 30.300 -0.258 0.000 1.238 294 R HN -0.111 nan 8.270 nan 0.000 0.459 295 F N 1.798 121.496 119.950 -0.421 0.000 2.469 295 F HA 0.490 5.016 4.527 -0.001 0.000 0.332 295 F C -0.426 175.058 175.800 -0.527 0.000 1.103 295 F CA -1.302 56.455 58.000 -0.405 0.000 0.979 295 F CB 1.761 40.600 39.000 -0.267 0.000 1.137 295 F HN 0.338 nan 8.300 nan 0.000 0.463 296 F N 2.797 122.791 119.950 0.074 0.000 2.410 296 F HA 0.350 4.876 4.527 -0.002 0.000 0.348 296 F C 0.035 175.836 175.800 0.002 0.000 1.106 296 F CA -0.800 57.221 58.000 0.035 0.000 1.163 296 F CB 0.922 39.934 39.000 0.020 0.000 1.129 296 F HN -0.038 nan 8.300 nan 0.000 0.516 297 V N 4.893 124.904 119.914 0.161 0.000 2.432 297 V HA 0.432 4.551 4.120 -0.001 0.000 0.275 297 V C -0.071 176.073 176.094 0.083 0.000 1.043 297 V CA -0.688 61.662 62.300 0.085 0.000 0.925 297 V CB 1.142 32.995 31.823 0.050 0.000 0.985 297 V HN 0.601 nan 8.190 nan 0.000 0.466 298 V N 1.473 121.419 119.914 0.053 0.000 2.919 298 V HA 0.782 4.902 4.120 -0.001 0.000 0.316 298 V C -0.208 175.900 176.094 0.023 0.000 1.077 298 V CA -0.889 61.436 62.300 0.041 0.000 0.977 298 V CB 1.919 33.772 31.823 0.050 0.000 1.039 298 V HN 0.825 nan 8.190 nan 0.000 0.441 299 D N 0.855 121.261 120.400 0.010 0.000 2.425 299 D HA 0.162 4.801 4.640 -0.001 0.000 0.274 299 D C 0.674 176.987 176.300 0.021 0.000 1.242 299 D CA -0.123 53.880 54.000 0.005 0.000 1.060 299 D CB 0.144 40.935 40.800 -0.016 0.000 1.112 299 D HN 0.479 nan 8.370 nan 0.000 0.561 300 D N -1.304 119.108 120.400 0.020 0.000 2.190 300 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 300 D C 1.562 177.897 176.300 0.058 0.000 0.992 300 D CA 1.811 55.831 54.000 0.033 0.000 0.854 300 D CB -0.126 40.690 40.800 0.026 0.000 0.936 300 D HN 0.369 nan 8.370 nan 0.000 0.462 301 V N -4.323 115.640 119.914 0.083 0.000 3.376 301 V HA 0.587 4.706 4.120 -0.001 0.000 0.313 301 V C 1.284 177.541 176.094 0.271 0.000 1.393 301 V CA 0.291 62.696 62.300 0.175 0.000 1.125 301 V CB 0.187 32.152 31.823 0.237 0.000 1.037 301 V HN 0.178 nan 8.190 nan 0.000 0.440 302 G N 1.012 109.906 108.800 0.156 0.000 2.141 302 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.242 302 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.242 302 G C 0.231 175.215 174.900 0.141 0.000 0.982 302 G CA 0.147 45.353 45.100 0.176 0.000 0.662 302 G HN 0.635 nan 8.290 nan 0.000 0.527 303 R N -0.546 119.933 120.500 -0.036 0.000 2.441 303 R HA 0.544 4.884 4.340 -0.001 0.000 0.284 303 R C 0.488 176.748 176.300 -0.067 0.000 1.070 303 R CA -0.824 55.169 56.100 -0.178 0.000 1.047 303 R CB 1.025 31.111 30.300 -0.357 0.000 1.016 303 R HN 0.241 nan 8.270 nan 0.000 0.477 304 L N 3.774 124.963 121.223 -0.057 0.000 2.455 304 L HA 0.004 4.343 4.340 -0.001 0.000 0.272 304 L C 0.596 177.460 176.870 -0.010 0.000 1.174 304 L CA 0.556 55.389 54.840 -0.011 0.000 0.869 304 L CB 1.270 43.310 42.059 -0.033 0.000 1.130 304 L HN 0.665 nan 8.230 nan 0.000 0.474 305 V N 1.761 121.690 119.914 0.024 0.000 3.411 305 V HA 0.831 4.951 4.120 -0.001 0.000 0.287 305 V C 0.485 176.602 176.094 0.037 0.000 1.543 305 V CA 0.473 62.782 62.300 0.015 0.000 1.028 305 V CB -0.265 31.558 31.823 0.001 0.000 0.840 305 V HN 1.054 nan 8.190 nan 0.000 0.435 306 G N -0.773 108.072 108.800 0.076 0.000 2.321 306 G HA2 0.513 4.473 3.960 -0.001 0.000 0.296 306 G HA3 0.513 4.473 3.960 -0.001 0.000 0.296 306 G C -2.031 172.945 174.900 0.127 0.000 1.287 306 G CA 0.166 45.314 45.100 0.081 0.000 0.846 306 G HN 0.914 nan 8.290 nan 0.000 0.508 307 V N -0.526 119.431 119.914 0.071 0.000 2.971 307 V HA 0.807 4.926 4.120 -0.001 0.000 0.309 307 V C -1.691 174.381 176.094 -0.036 0.000 1.130 307 V CA -0.834 61.474 62.300 0.013 0.000 0.964 307 V CB 1.897 33.730 31.823 0.017 0.000 1.029 307 V HN 1.245 nan 8.190 nan 0.000 0.427 308 L N 5.886 127.065 121.223 -0.075 0.000 2.349 308 L HA 0.832 5.171 4.340 -0.001 0.000 0.278 308 L C 0.077 176.874 176.870 -0.123 0.000 0.996 308 L CA 0.306 55.097 54.840 -0.083 0.000 0.825 308 L CB 1.781 43.796 42.059 -0.073 0.000 1.243 308 L HN 0.938 nan 8.230 nan 0.000 0.412 309 T N 1.536 116.028 114.554 -0.103 0.000 2.929 309 T HA 0.323 4.673 4.350 -0.001 0.000 0.284 309 T C 1.045 175.675 174.700 -0.117 0.000 1.014 309 T CA -0.641 61.400 62.100 -0.100 0.000 1.051 309 T CB 1.283 70.120 68.868 -0.052 0.000 1.028 309 T HN 0.608 nan 8.240 nan 0.000 0.485 310 L N 2.203 123.342 121.223 -0.139 0.000 2.042 310 L HA -0.028 4.311 4.340 -0.001 0.000 0.210 310 L C 2.712 179.517 176.870 -0.107 0.000 1.076 310 L CA 2.385 57.123 54.840 -0.171 0.000 0.749 310 L CB -1.175 40.716 42.059 -0.280 0.000 0.893 310 L HN 0.926 nan 8.230 nan 0.000 0.432 311 S N -0.973 114.685 115.700 -0.070 0.000 2.370 311 S HA -0.244 4.225 4.470 -0.001 0.000 0.226 311 S C 1.783 176.374 174.600 -0.015 0.000 1.033 311 S CA 1.810 59.991 58.200 -0.032 0.000 1.011 311 S CB -0.491 62.705 63.200 -0.008 0.000 0.852 311 S HN 0.649 nan 8.310 nan 0.000 0.457 312 D N 0.603 120.990 120.400 -0.020 0.000 2.149 312 D HA 0.060 4.699 4.640 -0.001 0.000 0.201 312 D C 1.850 178.169 176.300 0.032 0.000 0.972 312 D CA 0.859 54.859 54.000 -0.000 0.000 0.835 312 D CB -0.249 40.536 40.800 -0.025 0.000 0.966 312 D HN 0.477 nan 8.370 nan 0.000 0.476 313 I N 0.236 120.807 120.570 0.001 0.000 2.163 313 I HA -0.287 3.882 4.170 -0.001 0.000 0.243 313 I C 2.254 178.422 176.117 0.084 0.000 1.085 313 I CA 0.849 62.177 61.300 0.047 0.000 1.347 313 I CB -0.266 37.714 38.000 -0.034 0.000 1.044 313 I HN 0.053 nan 8.210 nan 0.000 0.408 314 L N 0.356 121.593 121.223 0.024 0.000 2.042 314 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 314 L C 2.582 179.476 176.870 0.041 0.000 1.076 314 L CA 1.593 56.446 54.840 0.022 0.000 0.749 314 L CB -0.624 41.429 42.059 -0.009 0.000 0.893 314 L HN 0.199 nan 8.230 nan 0.000 0.432 315 K N -1.083 119.348 120.400 0.053 0.000 2.057 315 K HA -0.221 4.098 4.320 -0.001 0.000 0.207 315 K C 2.174 178.835 176.600 0.102 0.000 1.049 315 K CA 1.409 57.730 56.287 0.057 0.000 0.931 315 K CB -0.291 32.241 32.500 0.053 0.000 0.714 315 K HN 0.126 nan 8.250 nan 0.000 0.440 316 Y N 1.826 122.126 120.300 0.000 0.000 2.181 316 Y HA -0.190 4.359 4.550 -0.001 0.000 0.288 316 Y C 1.804 177.715 175.900 0.019 0.000 1.146 316 Y CA 1.118 59.228 58.100 0.016 0.000 1.164 316 Y CB -0.265 38.223 38.460 0.047 0.000 0.982 316 Y HN -0.034 nan 8.280 nan 0.000 0.515 317 I N -0.946 119.621 120.570 -0.004 0.000 2.208 317 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 317 I C 2.228 178.258 176.117 -0.146 0.000 1.097 317 I CA 1.141 62.397 61.300 -0.074 0.000 1.363 317 I CB -0.463 37.566 38.000 0.049 0.000 1.051 317 I HN 0.228 nan 8.210 nan 0.000 0.413 318 L N 0.476 121.650 121.223 -0.080 0.000 2.131 318 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 318 L C 2.239 179.043 176.870 -0.111 0.000 1.092 318 L CA 1.561 56.355 54.840 -0.076 0.000 0.759 318 L CB -0.524 41.515 42.059 -0.034 0.000 0.903 318 L HN 0.172 nan 8.230 nan 0.000 0.435 319 L N -0.946 120.195 121.223 -0.136 0.000 2.043 319 L HA -0.123 4.216 4.340 -0.001 0.000 0.212 319 L C 1.483 178.235 176.870 -0.197 0.000 1.075 319 L CA 1.031 55.787 54.840 -0.141 0.000 0.752 319 L CB -0.968 41.012 42.059 -0.133 0.000 0.891 319 L HN 0.456 nan 8.230 nan 0.000 0.432 320 G N 0.000 108.611 108.800 -0.315 0.000 5.446 320 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 320 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 320 G CA 0.000 44.903 45.100 -0.328 0.000 0.502 320 G HN 0.000 nan 8.290 nan 0.000 0.925