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 1cqp_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VI 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 128 G C 0.000 174.796 174.900 -0.173 0.000 0.946 128 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 129 N N -0.055 118.535 118.700 -0.183 0.000 2.314 129 N HA 0.655 5.396 4.740 0.002 0.000 0.294 129 N C -1.052 174.298 175.510 -0.266 0.000 1.029 129 N CA -0.224 52.686 53.050 -0.232 0.000 0.845 129 N CB 2.359 40.737 38.487 -0.180 0.000 1.321 129 N HN 0.327 nan 8.380 nan 0.000 0.481 130 V N 1.612 121.302 119.914 -0.374 0.000 2.407 130 V HA 0.310 4.432 4.120 0.002 0.000 0.291 130 V C -0.722 175.239 176.094 -0.222 0.000 1.018 130 V CA -0.802 61.329 62.300 -0.282 0.000 0.842 130 V CB 1.639 33.272 31.823 -0.316 0.000 0.996 130 V HN 0.451 nan 8.190 nan 0.000 0.426 131 D N 4.412 124.723 120.400 -0.149 0.000 2.412 131 D HA 0.442 5.083 4.640 0.002 0.000 0.224 131 D C -0.505 175.936 176.300 0.235 0.000 1.093 131 D CA 0.086 54.003 54.000 -0.138 0.000 0.850 131 D CB 1.771 42.407 40.800 -0.274 0.000 1.046 131 D HN 0.433 nan 8.370 nan 0.000 0.507 132 L N 3.060 124.385 121.223 0.171 0.000 2.296 132 L HA 0.462 4.803 4.340 0.002 0.000 0.286 132 L C -1.067 175.861 176.870 0.097 0.000 1.023 132 L CA -0.654 54.259 54.840 0.121 0.000 0.812 132 L CB 1.247 43.241 42.059 -0.109 0.000 1.223 132 L HN 0.015 nan 8.230 nan 0.000 0.421 133 V N 5.412 125.352 119.914 0.042 0.000 2.417 133 V HA 0.355 4.476 4.120 0.002 0.000 0.291 133 V C -0.373 175.668 176.094 -0.090 0.000 1.024 133 V CA -0.351 61.863 62.300 -0.143 0.000 0.861 133 V CB 1.402 33.045 31.823 -0.301 0.000 0.985 133 V HN 0.481 nan 8.190 nan 0.000 0.436 134 F N 5.158 125.130 119.950 0.037 0.000 2.404 134 F HA 0.447 4.975 4.527 0.002 0.000 0.358 134 F C 0.032 175.932 175.800 0.168 0.000 1.120 134 F CA -0.443 57.617 58.000 0.100 0.000 1.144 134 F CB 1.376 40.396 39.000 0.032 0.000 1.133 134 F HN 0.299 nan 8.300 nan 0.000 0.495 135 L N 7.761 129.209 121.223 0.375 0.000 2.321 135 L HA 0.405 4.746 4.340 0.002 0.000 0.272 135 L C -0.799 176.372 176.870 0.502 0.000 1.050 135 L CA -0.758 54.258 54.840 0.293 0.000 0.893 135 L CB -0.565 41.511 42.059 0.030 0.000 1.272 135 L HN 0.383 nan 8.230 nan 0.000 0.435 136 F N 0.992 121.130 119.950 0.313 0.000 2.421 136 F HA 0.498 5.027 4.527 0.003 0.000 0.337 136 F C 0.357 176.307 175.800 0.250 0.000 1.105 136 F CA -1.004 57.159 58.000 0.272 0.000 1.049 136 F CB 0.627 39.658 39.000 0.052 0.000 1.139 136 F HN 0.378 nan 8.300 nan 0.000 0.479 137 D N 2.615 123.106 120.400 0.151 0.000 2.401 137 D HA 0.165 4.807 4.640 0.002 0.000 0.254 137 D C 0.414 176.639 176.300 -0.126 0.000 1.192 137 D CA 0.266 54.019 54.000 -0.413 0.000 0.885 137 D CB 1.546 42.278 40.800 -0.114 0.000 1.147 137 D HN 0.941 nan 8.370 nan 0.000 0.478 138 G N 2.330 110.985 108.800 -0.241 0.000 4.432 138 G HA2 0.151 4.112 3.960 0.002 0.000 0.294 138 G HA3 0.151 4.112 3.960 0.002 0.000 0.294 138 G C 0.480 175.451 174.900 0.119 0.000 1.141 138 G CA -0.124 45.022 45.100 0.076 0.000 0.895 138 G HN 0.490 nan 8.290 nan 0.000 0.548 139 S N -0.145 115.562 115.700 0.012 0.000 2.617 139 S HA 0.237 4.708 4.470 0.002 0.000 0.259 139 S C 1.939 176.549 174.600 0.017 0.000 1.301 139 S CA 0.021 58.202 58.200 -0.031 0.000 0.984 139 S CB 0.771 63.919 63.200 -0.087 0.000 0.954 139 S HN 0.404 nan 8.310 nan 0.000 0.572 140 M N 0.510 120.054 119.600 -0.095 0.000 2.476 140 M HA -0.022 4.459 4.480 0.002 0.000 0.262 140 M C 1.707 177.965 176.300 -0.070 0.000 1.079 140 M CA 1.506 56.721 55.300 -0.142 0.000 1.104 140 M CB -1.029 31.487 32.600 -0.140 0.000 1.409 140 M HN 0.702 nan 8.290 nan 0.000 0.467 141 S N 1.416 117.102 115.700 -0.023 0.000 2.447 141 S HA 0.108 4.579 4.470 0.002 0.000 0.233 141 S C 0.884 175.524 174.600 0.067 0.000 1.006 141 S CA 0.243 58.456 58.200 0.021 0.000 0.957 141 S CB -0.897 62.300 63.200 -0.005 0.000 0.773 141 S HN 0.535 nan 8.310 nan 0.000 0.507 142 L N 2.457 123.743 121.223 0.104 0.000 2.367 142 L HA 0.264 4.605 4.340 0.002 0.000 0.275 142 L C 0.652 177.569 176.870 0.079 0.000 1.129 142 L CA -0.369 54.532 54.840 0.100 0.000 0.839 142 L CB 0.447 42.602 42.059 0.161 0.000 1.133 142 L HN 0.162 nan 8.230 nan 0.000 0.453 143 Q N 3.783 123.567 119.800 -0.026 0.000 2.312 143 Q HA 0.176 4.517 4.340 0.002 0.000 0.236 143 Q C -1.546 174.456 176.000 0.003 0.000 0.965 143 Q CA -1.810 53.978 55.803 -0.026 0.000 0.894 143 Q CB 1.112 29.814 28.738 -0.060 0.000 1.225 143 Q HN 0.290 nan 8.270 nan 0.000 0.478 144 P HA -0.205 nan 4.420 nan 0.000 0.216 144 P C 0.672 178.002 177.300 0.051 0.000 1.153 144 P CA 1.684 64.820 63.100 0.061 0.000 0.858 144 P CB 0.164 31.882 31.700 0.030 0.000 0.789 145 D N -0.309 120.085 120.400 -0.010 0.000 2.224 145 D HA -0.168 4.474 4.640 0.002 0.000 0.205 145 D C 1.429 177.669 176.300 -0.100 0.000 0.965 145 D CA 1.046 55.025 54.000 -0.035 0.000 0.852 145 D CB -0.570 40.208 40.800 -0.037 0.000 0.947 145 D HN 0.284 nan 8.370 nan 0.000 0.494 146 E N -0.405 119.668 120.200 -0.210 0.000 2.112 146 E HA -0.060 4.291 4.350 0.002 0.000 0.190 146 E C 1.757 178.181 176.600 -0.293 0.000 0.979 146 E CA 0.279 56.364 56.400 -0.526 0.000 0.814 146 E CB -0.252 28.822 29.700 -1.043 0.000 0.762 146 E HN 0.191 nan 8.360 nan 0.000 0.460 147 F N 2.137 121.919 119.950 -0.280 0.000 2.134 147 F HA -0.219 4.309 4.527 0.002 0.000 0.299 147 F C 2.463 178.181 175.800 -0.138 0.000 1.097 147 F CA 1.553 59.418 58.000 -0.225 0.000 1.264 147 F CB -0.046 38.760 39.000 -0.325 0.000 1.001 147 F HN -0.076 nan 8.300 nan 0.000 0.479 148 Q N 0.889 120.684 119.800 -0.008 0.000 2.050 148 Q HA -0.198 4.144 4.340 0.002 0.000 0.202 148 Q C 2.098 178.025 176.000 -0.122 0.000 0.980 148 Q CA 2.003 57.760 55.803 -0.077 0.000 0.840 148 Q CB -0.294 28.436 28.738 -0.013 0.000 0.898 148 Q HN 0.370 nan 8.270 nan 0.000 0.424 149 K N -0.408 119.949 120.400 -0.072 0.000 2.209 149 K HA -0.076 4.246 4.320 0.002 0.000 0.204 149 K C 1.962 178.545 176.600 -0.030 0.000 1.048 149 K CA 1.192 57.466 56.287 -0.021 0.000 0.940 149 K CB -0.107 32.430 32.500 0.062 0.000 0.729 149 K HN 0.283 nan 8.250 nan 0.000 0.451 150 I N 0.742 121.264 120.570 -0.080 0.000 2.233 150 I HA -0.258 3.913 4.170 0.002 0.000 0.243 150 I C 2.018 177.940 176.117 -0.325 0.000 1.093 150 I CA 1.090 62.311 61.300 -0.132 0.000 1.380 150 I CB -0.164 37.753 38.000 -0.139 0.000 1.067 150 I HN 0.135 nan 8.210 nan 0.000 0.413 151 L N 0.216 121.168 121.223 -0.453 0.000 2.083 151 L HA -0.229 4.112 4.340 0.002 0.000 0.209 151 L C 2.074 178.720 176.870 -0.373 0.000 1.083 151 L CA 1.248 55.779 54.840 -0.514 0.000 0.752 151 L CB -0.740 41.049 42.059 -0.451 0.000 0.899 151 L HN 0.276 nan 8.230 nan 0.000 0.433 152 D N -0.316 119.932 120.400 -0.252 0.000 2.178 152 D HA -0.185 4.456 4.640 0.002 0.000 0.202 152 D C 1.890 178.032 176.300 -0.263 0.000 0.974 152 D CA 0.998 54.867 54.000 -0.220 0.000 0.841 152 D CB -0.101 40.616 40.800 -0.137 0.000 0.953 152 D HN 0.189 nan 8.370 nan 0.000 0.478 153 F N 1.341 121.068 119.950 -0.371 0.000 2.075 153 F HA -0.133 4.395 4.527 0.002 0.000 0.297 153 F C 2.349 177.825 175.800 -0.540 0.000 1.113 153 F CA 1.266 59.018 58.000 -0.413 0.000 1.218 153 F CB -0.396 38.427 39.000 -0.295 0.000 0.984 153 F HN -0.182 nan 8.300 nan 0.000 0.472 154 M N 0.146 119.329 119.600 -0.695 0.000 2.106 154 M HA -0.269 4.212 4.480 0.002 0.000 0.259 154 M C 2.078 177.923 176.300 -0.758 0.000 1.068 154 M CA 1.967 56.612 55.300 -1.092 0.000 1.100 154 M CB -0.451 31.430 32.600 -1.199 0.000 1.351 154 M HN 0.077 nan 8.290 nan 0.000 0.404 155 K N -0.176 119.896 120.400 -0.547 0.000 2.103 155 K HA -0.114 4.208 4.320 0.002 0.000 0.204 155 K C 1.528 177.870 176.600 -0.430 0.000 1.052 155 K CA 1.036 57.084 56.287 -0.397 0.000 0.945 155 K CB -0.129 32.195 32.500 -0.293 0.000 0.722 155 K HN 0.257 nan 8.250 nan 0.000 0.443 156 D N 0.736 120.778 120.400 -0.597 0.000 2.087 156 D HA -0.147 4.494 4.640 0.002 0.000 0.192 156 D C 2.028 177.910 176.300 -0.696 0.000 0.993 156 D CA 1.110 54.634 54.000 -0.793 0.000 0.828 156 D CB -0.429 39.494 40.800 -1.462 0.000 0.968 156 D HN -0.123 nan 8.370 nan 0.000 0.448 157 V N 1.004 120.439 119.914 -0.799 0.000 2.282 157 V HA -0.294 3.827 4.120 0.002 0.000 0.249 157 V C 2.557 178.492 176.094 -0.266 0.000 1.057 157 V CA 1.685 63.766 62.300 -0.364 0.000 1.032 157 V CB -0.457 31.144 31.823 -0.370 0.000 0.645 157 V HN 0.223 nan 8.190 nan 0.000 0.447 158 M N -1.105 118.232 119.600 -0.439 0.000 2.175 158 M HA -0.152 4.329 4.480 0.002 0.000 0.264 158 M C 2.265 178.481 176.300 -0.140 0.000 1.063 158 M CA 1.660 56.656 55.300 -0.507 0.000 1.119 158 M CB -0.391 31.881 32.600 -0.547 0.000 1.377 158 M HN 0.215 nan 8.290 nan 0.000 0.415 159 K N -0.017 120.305 120.400 -0.130 0.000 2.097 159 K HA -0.156 4.165 4.320 0.002 0.000 0.205 159 K C 2.052 178.672 176.600 0.033 0.000 1.050 159 K CA 1.038 57.305 56.287 -0.034 0.000 0.938 159 K CB -0.091 32.371 32.500 -0.063 0.000 0.718 159 K HN 0.009 nan 8.250 nan 0.000 0.442 160 K N 1.474 121.906 120.400 0.054 0.000 2.026 160 K HA -0.047 4.274 4.320 0.002 0.000 0.208 160 K C 1.448 178.103 176.600 0.092 0.000 1.048 160 K CA 1.181 57.529 56.287 0.102 0.000 0.929 160 K CB -0.079 32.535 32.500 0.190 0.000 0.713 160 K HN 0.040 nan 8.250 nan 0.000 0.439 161 L N 1.716 123.004 121.223 0.110 0.000 2.672 161 L HA 0.154 4.495 4.340 0.002 0.000 0.236 161 L C 0.126 177.176 176.870 0.300 0.000 1.186 161 L CA -0.424 54.523 54.840 0.179 0.000 0.977 161 L CB -0.543 41.602 42.059 0.143 0.000 1.203 161 L HN 0.094 nan 8.230 nan 0.000 0.448 162 S N -0.742 115.100 115.700 0.236 0.000 2.576 162 S HA 0.159 4.630 4.470 0.002 0.000 0.276 162 S C 0.934 175.656 174.600 0.204 0.000 1.339 162 S CA -0.539 57.820 58.200 0.264 0.000 1.039 162 S CB 0.902 64.206 63.200 0.172 0.000 0.902 162 S HN 0.502 nan 8.310 nan 0.000 0.516 163 N N -0.492 118.329 118.700 0.203 0.000 2.800 163 N HA -0.170 4.571 4.740 0.002 0.000 0.250 163 N C 0.397 175.994 175.510 0.144 0.000 1.078 163 N CA 1.557 54.690 53.050 0.138 0.000 0.804 163 N CB -2.422 36.119 38.487 0.090 0.000 1.135 163 N HN 1.032 nan 8.380 nan 0.000 0.565 164 T N -4.054 110.624 114.554 0.206 0.000 2.920 164 T HA 0.468 4.819 4.350 0.002 0.000 0.292 164 T C 1.278 176.058 174.700 0.134 0.000 1.093 164 T CA 0.062 62.284 62.100 0.202 0.000 0.944 164 T CB 0.958 70.037 68.868 0.353 0.000 1.605 164 T HN -0.067 nan 8.240 nan 0.000 0.590 165 S N -0.643 115.075 115.700 0.031 0.000 2.558 165 S HA 0.201 4.672 4.470 0.002 0.000 0.217 165 S C -0.312 174.137 174.600 -0.251 0.000 0.975 165 S CA -0.195 57.922 58.200 -0.139 0.000 0.912 165 S CB -0.603 62.441 63.200 -0.260 0.000 0.776 165 S HN 0.556 nan 8.310 nan 0.000 0.526 166 Y N 2.260 122.502 120.300 -0.097 0.000 2.377 166 Y HA 0.374 4.925 4.550 0.002 0.000 0.330 166 Y C 0.765 176.430 175.900 -0.390 0.000 1.108 166 Y CA -0.174 57.740 58.100 -0.309 0.000 1.308 166 Y CB 0.384 38.610 38.460 -0.390 0.000 1.216 166 Y HN 0.066 nan 8.280 nan 0.000 0.518 167 Q N 2.836 122.412 119.800 -0.374 0.000 2.342 167 Q HA 0.535 4.876 4.340 0.002 0.000 0.267 167 Q C -1.652 174.113 176.000 -0.392 0.000 1.038 167 Q CA -0.735 54.926 55.803 -0.236 0.000 0.832 167 Q CB 1.566 30.234 28.738 -0.116 0.000 1.323 167 Q HN 0.627 nan 8.270 nan 0.000 0.448 168 F N 0.367 120.254 119.950 -0.105 0.000 2.579 168 F HA 0.849 5.377 4.527 0.002 0.000 0.324 168 F C -0.069 175.816 175.800 0.141 0.000 1.058 168 F CA -0.818 57.188 58.000 0.011 0.000 0.944 168 F CB 2.131 41.019 39.000 -0.186 0.000 1.245 168 F HN 0.540 nan 8.300 nan 0.000 0.477 169 A N 0.859 123.667 122.820 -0.020 0.000 2.574 169 A HA 0.898 5.219 4.320 0.002 0.000 0.297 169 A C -1.863 175.332 177.584 -0.648 0.000 1.062 169 A CA -0.629 51.058 52.037 -0.584 0.000 0.686 169 A CB 1.376 19.671 19.000 -1.175 0.000 1.285 169 A HN 1.162 nan 8.150 nan 0.000 0.403 170 A N 0.931 123.120 122.820 -1.051 0.000 2.359 170 A HA 0.710 5.032 4.320 0.002 0.000 0.303 170 A C -1.181 176.322 177.584 -0.135 0.000 1.066 170 A CA -0.464 51.294 52.037 -0.465 0.000 0.730 170 A CB 1.294 19.946 19.000 -0.580 0.000 1.211 170 A HN 1.444 nan 8.150 nan 0.000 0.439 171 V N 2.822 122.802 119.914 0.110 0.000 2.487 171 V HA 0.417 4.538 4.120 0.002 0.000 0.298 171 V C -0.031 176.051 176.094 -0.020 0.000 1.028 171 V CA -0.481 61.875 62.300 0.094 0.000 0.860 171 V CB 1.571 33.456 31.823 0.103 0.000 0.991 171 V HN 0.980 nan 8.190 nan 0.000 0.427 172 Q N 4.050 123.713 119.800 -0.228 0.000 2.241 172 Q HA 0.668 5.010 4.340 0.002 0.000 0.254 172 Q C -1.436 174.523 176.000 -0.069 0.000 0.917 172 Q CA -0.564 54.878 55.803 -0.600 0.000 0.919 172 Q CB 1.697 30.053 28.738 -0.636 0.000 1.237 172 Q HN 0.734 nan 8.270 nan 0.000 0.434 173 F N 0.864 120.674 119.950 -0.233 0.000 2.588 173 F HA 0.780 5.309 4.527 0.002 0.000 0.310 173 F C -0.574 175.215 175.800 -0.017 0.000 1.082 173 F CA -0.571 57.422 58.000 -0.012 0.000 0.929 173 F CB 1.847 40.912 39.000 0.108 0.000 1.254 173 F HN 0.502 nan 8.300 nan 0.000 0.455 174 S N 0.967 116.640 115.700 -0.045 0.000 5.086 174 S HA 0.198 4.669 4.470 0.002 0.000 0.156 174 S C 0.961 175.539 174.600 -0.037 0.000 1.290 174 S CA 0.645 58.750 58.200 -0.157 0.000 1.070 174 S CB 0.362 63.471 63.200 -0.150 0.000 2.069 174 S HN 0.793 nan 8.310 nan 0.000 0.699 175 T N 1.004 115.486 114.554 -0.120 0.000 2.939 175 T HA 0.335 4.687 4.350 0.002 0.000 0.254 175 T C 0.942 175.418 174.700 -0.374 0.000 1.041 175 T CA 0.810 62.823 62.100 -0.145 0.000 1.142 175 T CB 0.004 68.791 68.868 -0.135 0.000 0.874 175 T HN 0.293 nan 8.240 nan 0.000 0.452 176 S N -0.762 114.656 115.700 -0.470 0.000 2.748 176 S HA 0.692 5.163 4.470 0.002 0.000 0.299 176 S C -1.768 172.315 174.600 -0.861 0.000 1.119 176 S CA -0.843 56.852 58.200 -0.841 0.000 0.997 176 S CB 0.524 63.457 63.200 -0.445 0.000 1.223 176 S HN 0.344 nan 8.310 nan 0.000 0.541 177 Y N 0.332 120.485 120.300 -0.246 0.000 2.457 177 Y HA 0.595 5.146 4.550 0.002 0.000 0.343 177 Y C -0.132 175.547 175.900 -0.369 0.000 0.994 177 Y CA -0.923 56.947 58.100 -0.384 0.000 1.031 177 Y CB 1.628 39.581 38.460 -0.845 0.000 1.246 177 Y HN 0.422 nan 8.280 nan 0.000 0.449 178 K N 1.217 121.575 120.400 -0.070 0.000 2.468 178 K HA 0.459 4.781 4.320 0.002 0.000 0.252 178 K C -1.388 175.265 176.600 0.089 0.000 0.932 178 K CA -0.603 55.686 56.287 0.003 0.000 0.794 178 K CB 1.990 34.496 32.500 0.010 0.000 1.241 178 K HN 0.729 nan 8.250 nan 0.000 0.428 179 T N 3.867 118.521 114.554 0.166 0.000 2.739 179 T HA 0.090 4.441 4.350 0.002 0.000 0.298 179 T C 0.886 175.653 174.700 0.113 0.000 0.929 179 T CA -0.399 61.783 62.100 0.137 0.000 1.014 179 T CB 0.899 69.846 68.868 0.131 0.000 0.914 179 T HN 0.480 nan 8.240 nan 0.000 0.509 180 E N 2.502 122.759 120.200 0.096 0.000 2.208 180 E HA 0.036 4.387 4.350 0.002 0.000 0.193 180 E C 0.322 177.095 176.600 0.289 0.000 0.988 180 E CA 0.820 57.333 56.400 0.188 0.000 0.828 180 E CB 0.072 29.929 29.700 0.261 0.000 0.763 180 E HN 0.807 nan 8.360 nan 0.000 0.478 181 F N -0.235 119.801 119.950 0.143 0.000 2.704 181 F HA 0.321 4.849 4.527 0.002 0.000 0.312 181 F C -1.654 174.182 175.800 0.060 0.000 1.108 181 F CA -1.665 56.416 58.000 0.135 0.000 1.005 181 F CB 0.866 39.975 39.000 0.182 0.000 1.277 181 F HN -0.280 nan 8.300 nan 0.000 0.445 182 D N 2.197 122.781 120.400 0.307 0.000 2.442 182 D HA 0.372 5.013 4.640 0.002 0.000 0.254 182 D C 0.653 177.108 176.300 0.258 0.000 1.069 182 D CA -0.823 53.220 54.000 0.073 0.000 1.017 182 D CB 0.644 41.462 40.800 0.030 0.000 1.172 182 D HN 0.502 nan 8.370 nan 0.000 0.561 183 F N -0.107 119.984 119.950 0.234 0.000 2.147 183 F HA -0.239 4.290 4.527 0.002 0.000 0.301 183 F C 2.501 178.456 175.800 0.258 0.000 1.084 183 F CA 1.538 59.688 58.000 0.250 0.000 1.268 183 F CB -0.359 38.721 39.000 0.134 0.000 1.009 183 F HN 0.218 nan 8.300 nan 0.000 0.486 184 S N -0.370 115.545 115.700 0.359 0.000 2.383 184 S HA -0.173 4.298 4.470 0.002 0.000 0.227 184 S C 1.558 176.258 174.600 0.167 0.000 1.026 184 S CA 1.368 59.696 58.200 0.214 0.000 0.981 184 S CB -0.330 62.965 63.200 0.158 0.000 0.818 184 S HN 0.391 nan 8.310 nan 0.000 0.472 185 D N 0.386 120.946 120.400 0.267 0.000 2.117 185 D HA -0.090 4.551 4.640 0.002 0.000 0.198 185 D C 1.683 178.100 176.300 0.195 0.000 0.982 185 D CA 0.950 55.122 54.000 0.287 0.000 0.828 185 D CB -0.414 40.643 40.800 0.429 0.000 0.967 185 D HN 0.427 nan 8.370 nan 0.000 0.464 186 Y N 2.268 122.665 120.300 0.160 0.000 2.081 186 Y HA -0.273 4.278 4.550 0.002 0.000 0.280 186 Y C 2.317 178.256 175.900 0.064 0.000 1.163 186 Y CA 1.291 59.446 58.100 0.091 0.000 1.135 186 Y CB -0.511 38.122 38.460 0.289 0.000 0.970 186 Y HN -0.225 nan 8.280 nan 0.000 0.498 187 V N 0.620 120.554 119.914 0.034 0.000 2.343 187 V HA -0.303 3.818 4.120 0.002 0.000 0.247 187 V C 2.433 178.380 176.094 -0.246 0.000 1.051 187 V CA 2.349 64.593 62.300 -0.093 0.000 1.036 187 V CB -0.672 31.176 31.823 0.041 0.000 0.654 187 V HN 0.336 nan 8.190 nan 0.000 0.451 188 K N -1.250 118.955 120.400 -0.326 0.000 2.031 188 K HA -0.172 4.150 4.320 0.002 0.000 0.205 188 K C 1.898 178.016 176.600 -0.802 0.000 1.049 188 K CA 2.001 57.888 56.287 -0.666 0.000 0.939 188 K CB -0.145 31.796 32.500 -0.931 0.000 0.717 188 K HN 0.591 nan 8.250 nan 0.000 0.438 189 W N -0.048 121.187 121.300 -0.108 0.000 2.872 189 W HA 0.245 4.907 4.660 0.002 0.000 0.266 189 W C 0.814 177.212 176.519 -0.202 0.000 1.276 189 W CA -0.438 56.832 57.345 -0.125 0.000 1.471 189 W CB 0.484 29.887 29.460 -0.094 0.000 1.071 189 W HN 0.011 nan 8.180 nan 0.000 0.619 190 K N -0.459 119.808 120.400 -0.221 0.000 3.507 190 K HA -0.306 4.015 4.320 0.002 0.000 0.306 190 K C -0.195 176.269 176.600 -0.226 0.000 1.228 190 K CA 1.906 57.933 56.287 -0.433 0.000 1.016 190 K CB -1.025 31.273 32.500 -0.338 0.000 1.305 190 K HN 0.070 nan 8.250 nan 0.000 0.417 191 D N -0.216 120.133 120.400 -0.086 0.000 2.365 191 D HA 0.146 4.787 4.640 0.002 0.000 0.237 191 D C -1.719 174.531 176.300 -0.082 0.000 1.190 191 D CA -2.512 51.454 54.000 -0.056 0.000 0.867 191 D CB 1.239 42.024 40.800 -0.024 0.000 1.050 191 D HN -0.123 nan 8.370 nan 0.000 0.491 192 P HA -0.123 nan 4.420 nan 0.000 0.216 192 P C 0.716 177.950 177.300 -0.109 0.000 1.150 192 P CA 0.942 63.982 63.100 -0.100 0.000 0.843 192 P CB 0.334 31.979 31.700 -0.091 0.000 0.787 193 D N -0.827 119.515 120.400 -0.096 0.000 2.144 193 D HA -0.086 4.555 4.640 0.002 0.000 0.200 193 D C 1.920 178.159 176.300 -0.102 0.000 0.978 193 D CA 1.429 55.370 54.000 -0.098 0.000 0.833 193 D CB -0.292 40.456 40.800 -0.086 0.000 0.961 193 D HN 0.117 nan 8.370 nan 0.000 0.470 194 A N 0.913 123.675 122.820 -0.096 0.000 1.930 194 A HA -0.032 4.289 4.320 0.002 0.000 0.215 194 A C 2.376 179.903 177.584 -0.094 0.000 1.176 194 A CA 0.459 52.432 52.037 -0.106 0.000 0.632 194 A CB -0.606 18.339 19.000 -0.093 0.000 0.819 194 A HN 0.128 nan 8.150 nan 0.000 0.445 195 L N -1.029 120.129 121.223 -0.108 0.000 2.083 195 L HA -0.079 4.262 4.340 0.002 0.000 0.209 195 L C 1.611 178.528 176.870 0.080 0.000 1.083 195 L CA 0.974 55.738 54.840 -0.126 0.000 0.752 195 L CB -0.255 41.481 42.059 -0.539 0.000 0.899 195 L HN 0.321 nan 8.230 nan 0.000 0.433 196 L N -0.652 120.599 121.223 0.046 0.000 2.910 196 L HA 0.069 4.411 4.340 0.002 0.000 0.252 196 L C 1.968 178.837 176.870 -0.001 0.000 1.195 196 L CA -0.087 54.810 54.840 0.094 0.000 1.003 196 L CB 0.083 42.164 42.059 0.036 0.000 1.328 196 L HN 0.129 nan 8.230 nan 0.000 0.540 197 K N 0.136 120.481 120.400 -0.092 0.000 2.148 197 K HA -0.147 4.174 4.320 0.002 0.000 0.204 197 K C 0.767 177.185 176.600 -0.303 0.000 1.050 197 K CA 1.438 57.580 56.287 -0.242 0.000 0.942 197 K CB 0.042 32.306 32.500 -0.393 0.000 0.724 197 K HN 0.434 nan 8.250 nan 0.000 0.446 198 H N -0.119 118.986 119.070 0.058 0.000 2.503 198 H HA 0.216 4.774 4.556 0.002 0.000 0.296 198 H C -0.965 174.429 175.328 0.110 0.000 1.097 198 H CA -0.732 55.357 56.048 0.068 0.000 1.055 198 H CB 0.741 30.531 29.762 0.046 0.000 1.580 198 H HN -0.121 nan 8.280 nan 0.000 0.546 199 V N 1.865 121.905 119.914 0.211 0.000 2.555 199 V HA 0.070 4.192 4.120 0.002 0.000 0.286 199 V C 0.349 176.610 176.094 0.277 0.000 1.044 199 V CA -0.156 62.307 62.300 0.272 0.000 1.026 199 V CB 0.890 32.898 31.823 0.309 0.000 0.981 199 V HN 0.264 nan 8.190 nan 0.000 0.480 200 K N 3.490 124.035 120.400 0.241 0.000 2.394 200 K HA 0.307 4.629 4.320 0.002 0.000 0.260 200 K C -0.188 176.490 176.600 0.131 0.000 0.967 200 K CA -0.608 55.776 56.287 0.162 0.000 0.855 200 K CB 0.900 33.452 32.500 0.086 0.000 1.101 200 K HN 0.847 nan 8.250 nan 0.000 0.433 201 H N 3.784 122.741 119.070 -0.189 0.000 3.167 201 H HA -0.060 4.498 4.556 0.002 0.000 0.306 201 H C 1.120 176.241 175.328 -0.344 0.000 0.965 201 H CA 0.142 55.791 56.048 -0.664 0.000 1.408 201 H CB 0.655 29.750 29.762 -1.113 0.000 1.406 201 H HN 0.502 nan 8.280 nan 0.000 0.576 202 M N 4.397 124.003 119.600 0.011 0.000 2.156 202 M HA -0.077 4.404 4.480 0.002 0.000 0.264 202 M C 0.955 177.113 176.300 -0.235 0.000 1.067 202 M CA 0.956 56.196 55.300 -0.100 0.000 1.131 202 M CB 0.170 32.726 32.600 -0.073 0.000 1.368 202 M HN 0.719 nan 8.290 nan 0.000 0.416 203 L N 0.620 121.625 121.223 -0.363 0.000 3.512 203 L HA -0.230 4.111 4.340 0.002 0.000 0.446 203 L C -0.315 176.418 176.870 -0.229 0.000 1.290 203 L CA -0.270 54.313 54.840 -0.429 0.000 0.871 203 L CB -2.049 39.712 42.059 -0.497 0.000 1.767 203 L HN 0.308 nan 8.230 nan 0.000 0.855 204 L N -1.809 119.315 121.223 -0.165 0.000 2.931 204 L HA 0.578 4.919 4.340 0.002 0.000 0.237 204 L C 0.828 177.636 176.870 -0.103 0.000 1.986 204 L CA -1.086 53.679 54.840 -0.125 0.000 2.186 204 L CB 0.450 42.438 42.059 -0.117 0.000 2.326 204 L HN -0.006 nan 8.230 nan 0.000 0.575 205 L N -0.813 120.362 121.223 -0.078 0.000 2.946 205 L HA 0.354 4.695 4.340 0.002 0.000 0.189 205 L C -0.230 176.612 176.870 -0.047 0.000 1.249 205 L CA -0.251 54.559 54.840 -0.050 0.000 1.098 205 L CB 0.182 42.231 42.059 -0.017 0.000 2.064 205 L HN 0.461 nan 8.230 nan 0.000 0.522 206 T N 0.476 115.045 114.554 0.024 0.000 3.317 206 T HA 0.229 4.580 4.350 0.002 0.000 0.361 206 T C -0.336 174.530 174.700 0.277 0.000 1.499 206 T CA -0.483 61.674 62.100 0.095 0.000 1.529 206 T CB -0.313 68.604 68.868 0.083 0.000 0.997 206 T HN 0.278 nan 8.240 nan 0.000 0.624 207 N N 2.098 121.011 118.700 0.354 0.000 2.968 207 N HA 0.110 4.851 4.740 0.002 0.000 0.271 207 N C 1.307 177.064 175.510 0.412 0.000 1.174 207 N CA -0.045 53.238 53.050 0.389 0.000 1.096 207 N CB 0.839 39.542 38.487 0.361 0.000 1.403 207 N HN 0.395 nan 8.380 nan 0.000 0.522 208 T N 0.058 114.764 114.554 0.254 0.000 2.674 208 T HA -0.107 4.244 4.350 0.002 0.000 0.265 208 T C 1.505 176.042 174.700 -0.271 0.000 1.039 208 T CA 1.212 63.176 62.100 -0.227 0.000 1.150 208 T CB -0.271 68.244 68.868 -0.587 0.000 0.864 208 T HN 0.336 nan 8.240 nan 0.000 0.427 209 F N 1.625 121.586 119.950 0.017 0.000 2.120 209 F HA -0.016 4.513 4.527 0.003 0.000 0.300 209 F C 2.742 178.532 175.800 -0.016 0.000 1.095 209 F CA 1.217 59.271 58.000 0.091 0.000 1.249 209 F CB -1.103 38.002 39.000 0.175 0.000 0.995 209 F HN 0.251 nan 8.300 nan 0.000 0.480 210 G N -0.771 108.144 108.800 0.192 0.000 2.402 210 G HA2 -0.127 3.834 3.960 0.002 0.000 0.216 210 G HA3 -0.127 3.834 3.960 0.002 0.000 0.216 210 G C 1.891 176.444 174.900 -0.580 0.000 1.162 210 G CA 0.747 45.855 45.100 0.012 0.000 0.777 210 G HN 0.467 nan 8.290 nan 0.000 0.539 211 A N 0.918 123.298 122.820 -0.734 0.000 1.883 211 A HA -0.035 4.286 4.320 0.002 0.000 0.217 211 A C 2.402 179.688 177.584 -0.497 0.000 1.186 211 A CA 1.455 52.930 52.037 -0.937 0.000 0.624 211 A CB -0.405 18.104 19.000 -0.819 0.000 0.822 211 A HN 0.384 nan 8.150 nan 0.000 0.444 212 I N 0.112 120.458 120.570 -0.373 0.000 2.142 212 I HA -0.278 3.893 4.170 0.002 0.000 0.240 212 I C 2.075 178.137 176.117 -0.091 0.000 1.078 212 I CA 1.436 62.614 61.300 -0.203 0.000 1.343 212 I CB -0.530 37.369 38.000 -0.168 0.000 1.046 212 I HN 0.375 nan 8.210 nan 0.000 0.405 213 N N 0.122 118.789 118.700 -0.056 0.000 2.289 213 N HA -0.237 4.505 4.740 0.002 0.000 0.184 213 N C 1.843 177.347 175.510 -0.010 0.000 1.016 213 N CA 1.278 54.328 53.050 -0.001 0.000 0.872 213 N CB -0.292 38.222 38.487 0.044 0.000 0.973 213 N HN 0.448 nan 8.380 nan 0.000 0.433 214 Y N 2.101 122.273 120.300 -0.213 0.000 2.163 214 Y HA -0.141 4.410 4.550 0.002 0.000 0.288 214 Y C 2.301 178.129 175.900 -0.121 0.000 1.136 214 Y CA 1.071 59.058 58.100 -0.189 0.000 1.147 214 Y CB -0.407 37.825 38.460 -0.380 0.000 0.987 214 Y HN -0.253 nan 8.280 nan 0.000 0.509 215 V N 0.905 120.744 119.914 -0.125 0.000 2.237 215 V HA -0.355 3.766 4.120 0.002 0.000 0.245 215 V C 2.766 178.808 176.094 -0.087 0.000 1.046 215 V CA 2.019 64.210 62.300 -0.182 0.000 1.007 215 V CB -1.662 30.113 31.823 -0.080 0.000 0.638 215 V HN 0.604 nan 8.190 nan 0.000 0.445 216 A N 0.473 123.316 122.820 0.039 0.000 1.915 216 A HA -0.334 3.987 4.320 0.002 0.000 0.220 216 A C 2.430 180.055 177.584 0.069 0.000 1.198 216 A CA 3.335 55.446 52.037 0.122 0.000 0.647 216 A CB -1.091 17.947 19.000 0.063 0.000 0.825 216 A HN 0.684 nan 8.150 nan 0.000 0.456 217 T N -4.673 109.865 114.554 -0.026 0.000 3.057 217 T HA 0.160 4.511 4.350 0.002 0.000 0.254 217 T C 1.276 175.914 174.700 -0.103 0.000 1.094 217 T CA 1.053 63.131 62.100 -0.038 0.000 1.088 217 T CB 0.170 69.026 68.868 -0.021 0.000 0.934 217 T HN 0.440 nan 8.240 nan 0.000 0.497 218 E N 0.269 120.308 120.200 -0.267 0.000 2.485 218 E HA 0.243 4.594 4.350 0.002 0.000 0.213 218 E C 1.802 178.210 176.600 -0.321 0.000 0.923 218 E CA 0.283 56.472 56.400 -0.353 0.000 1.054 218 E CB 1.034 30.299 29.700 -0.725 0.000 1.077 218 E HN 0.413 nan 8.360 nan 0.000 0.509 219 V N -0.007 119.709 119.914 -0.330 0.000 2.690 219 V HA 0.094 4.215 4.120 0.002 0.000 0.240 219 V C 0.972 176.985 176.094 -0.135 0.000 1.078 219 V CA 0.509 62.621 62.300 -0.313 0.000 1.102 219 V CB -0.141 31.393 31.823 -0.481 0.000 0.800 219 V HN 0.068 nan 8.190 nan 0.000 0.479 220 F N 2.490 122.473 119.950 0.056 0.000 2.662 220 F HA 0.327 4.855 4.527 0.002 0.000 0.365 220 F C 0.903 176.746 175.800 0.072 0.000 1.222 220 F CA 0.286 58.374 58.000 0.146 0.000 1.315 220 F CB -0.359 38.691 39.000 0.084 0.000 1.711 220 F HN -0.031 nan 8.300 nan 0.000 0.651 221 R N 0.754 121.385 120.500 0.218 0.000 2.561 221 R HA 0.166 4.507 4.340 0.002 0.000 0.297 221 R C 1.024 177.403 176.300 0.133 0.000 0.969 221 R CA -0.692 55.486 56.100 0.131 0.000 0.879 221 R CB 1.654 31.995 30.300 0.069 0.000 1.178 221 R HN 0.405 nan 8.270 nan 0.000 0.445 222 E N 1.400 121.655 120.200 0.091 0.000 2.130 222 E HA -0.255 4.096 4.350 0.002 0.000 0.196 222 E C 0.592 177.237 176.600 0.074 0.000 0.998 222 E CA 1.711 58.152 56.400 0.069 0.000 0.806 222 E CB 0.337 30.061 29.700 0.039 0.000 0.738 222 E HN 0.482 nan 8.360 nan 0.000 0.459 223 E N 0.220 120.462 120.200 0.069 0.000 2.204 223 E HA -0.119 4.232 4.350 0.002 0.000 0.195 223 E C 1.540 178.192 176.600 0.087 0.000 0.990 223 E CA 0.677 57.116 56.400 0.065 0.000 0.821 223 E CB -0.011 29.721 29.700 0.053 0.000 0.750 223 E HN 0.269 nan 8.360 nan 0.000 0.477 224 L N -0.948 120.343 121.223 0.113 0.000 2.653 224 L HA 0.322 4.663 4.340 0.002 0.000 0.231 224 L C 1.043 178.053 176.870 0.233 0.000 1.153 224 L CA 0.256 55.184 54.840 0.148 0.000 0.933 224 L CB -0.051 42.078 42.059 0.117 0.000 1.175 224 L HN 0.328 nan 8.230 nan 0.000 0.473 225 G N 0.189 109.105 108.800 0.192 0.000 2.159 225 G HA2 -0.232 3.730 3.960 0.002 0.000 0.227 225 G HA3 -0.232 3.730 3.960 0.002 0.000 0.227 225 G C 0.363 175.330 174.900 0.112 0.000 0.986 225 G CA -0.100 45.112 45.100 0.188 0.000 0.651 225 G HN 0.467 nan 8.290 nan 0.000 0.523 226 A N 0.543 123.434 122.820 0.117 0.000 2.450 226 A HA 0.684 5.006 4.320 0.002 0.000 0.255 226 A C 0.786 178.312 177.584 -0.096 0.000 1.096 226 A CA -0.019 51.956 52.037 -0.103 0.000 0.778 226 A CB 0.206 19.288 19.000 0.138 0.000 1.031 226 A HN 0.493 nan 8.150 nan 0.000 0.494 227 R N 3.277 123.667 120.500 -0.184 0.000 2.298 227 R HA 0.239 4.580 4.340 0.002 0.000 0.310 227 R C -1.884 174.352 176.300 -0.107 0.000 1.068 227 R CA -1.454 54.570 56.100 -0.126 0.000 0.957 227 R CB 0.554 30.763 30.300 -0.152 0.000 1.003 227 R HN 0.492 nan 8.270 nan 0.000 0.454 228 P HA -0.158 nan 4.420 nan 0.000 0.219 228 P C -0.048 177.204 177.300 -0.080 0.000 1.146 228 P CA 1.158 64.219 63.100 -0.065 0.000 0.808 228 P CB 0.190 31.863 31.700 -0.045 0.000 0.779 229 D N -1.719 118.630 120.400 -0.085 0.000 2.427 229 D HA 0.287 4.929 4.640 0.002 0.000 0.224 229 D C 0.206 176.440 176.300 -0.109 0.000 1.157 229 D CA -0.577 53.370 54.000 -0.087 0.000 0.828 229 D CB -0.515 40.241 40.800 -0.073 0.000 0.974 229 D HN 0.020 nan 8.370 nan 0.000 0.498 230 A N -0.146 122.594 122.820 -0.134 0.000 2.306 230 A HA 0.606 4.928 4.320 0.002 0.000 0.330 230 A C 0.274 177.759 177.584 -0.165 0.000 1.146 230 A CA -0.619 51.321 52.037 -0.161 0.000 0.827 230 A CB 0.733 19.613 19.000 -0.199 0.000 1.178 230 A HN 0.107 nan 8.150 nan 0.000 0.490 231 T N 2.641 117.104 114.554 -0.152 0.000 2.794 231 T HA 0.245 4.597 4.350 0.002 0.000 0.296 231 T C -0.053 174.553 174.700 -0.158 0.000 0.949 231 T CA 0.062 62.080 62.100 -0.135 0.000 1.101 231 T CB 0.208 69.027 68.868 -0.083 0.000 0.905 231 T HN 0.493 nan 8.240 nan 0.000 0.516 232 K N 3.108 123.356 120.400 -0.254 0.000 2.267 232 K HA 0.470 4.791 4.320 0.002 0.000 0.282 232 K C -0.709 175.804 176.600 -0.145 0.000 1.078 232 K CA -0.515 55.526 56.287 -0.410 0.000 0.903 232 K CB 0.966 32.831 32.500 -1.059 0.000 1.111 232 K HN 0.302 nan 8.250 nan 0.000 0.475 233 V N 4.212 124.184 119.914 0.098 0.000 2.547 233 V HA 0.422 4.544 4.120 0.002 0.000 0.299 233 V C -0.694 175.577 176.094 0.295 0.000 1.040 233 V CA -1.057 61.359 62.300 0.193 0.000 0.913 233 V CB 1.627 33.580 31.823 0.218 0.000 0.992 233 V HN 0.540 nan 8.190 nan 0.000 0.449 234 L N 5.687 127.069 121.223 0.264 0.000 2.404 234 L HA 0.627 4.969 4.340 0.002 0.000 0.272 234 L C -0.880 176.130 176.870 0.233 0.000 0.980 234 L CA 0.114 55.097 54.840 0.237 0.000 0.836 234 L CB 1.343 43.534 42.059 0.220 0.000 1.238 234 L HN 0.565 nan 8.230 nan 0.000 0.408 235 I N 6.525 127.213 120.570 0.197 0.000 2.307 235 I HA 0.362 4.533 4.170 0.002 0.000 0.289 235 I C -0.374 175.911 176.117 0.279 0.000 1.021 235 I CA -0.358 61.103 61.300 0.268 0.000 1.224 235 I CB 1.046 39.206 38.000 0.267 0.000 1.376 235 I HN 0.517 nan 8.210 nan 0.000 0.470 236 I N 7.390 128.096 120.570 0.225 0.000 2.365 236 I HA 0.353 4.525 4.170 0.002 0.000 0.291 236 I C -0.161 176.087 176.117 0.218 0.000 1.004 236 I CA -0.323 61.087 61.300 0.182 0.000 1.311 236 I CB 1.066 39.097 38.000 0.052 0.000 1.401 236 I HN 0.390 nan 8.210 nan 0.000 0.491 237 I N 5.554 126.297 120.570 0.288 0.000 2.411 237 I HA 0.348 4.519 4.170 0.002 0.000 0.284 237 I C -0.063 176.218 176.117 0.273 0.000 1.012 237 I CA -0.098 61.342 61.300 0.233 0.000 1.119 237 I CB 1.761 39.900 38.000 0.232 0.000 1.261 237 I HN 0.531 nan 8.210 nan 0.000 0.448 238 T N 2.694 117.370 114.554 0.204 0.000 2.901 238 T HA 0.298 4.649 4.350 0.002 0.000 0.293 238 T C -0.215 174.665 174.700 0.301 0.000 1.084 238 T CA -0.433 61.821 62.100 0.256 0.000 1.008 238 T CB 1.649 70.703 68.868 0.311 0.000 1.170 238 T HN 0.746 nan 8.240 nan 0.000 0.509 239 D N 0.385 121.003 120.400 0.363 0.000 2.500 239 D HA 0.314 4.956 4.640 0.002 0.000 0.217 239 D C 0.527 177.021 176.300 0.322 0.000 1.159 239 D CA -0.163 54.108 54.000 0.452 0.000 0.828 239 D CB 0.350 41.425 40.800 0.459 0.000 1.039 239 D HN 0.713 nan 8.370 nan 0.000 0.512 240 G N -0.441 108.513 108.800 0.257 0.000 2.687 240 G HA2 0.429 4.390 3.960 0.002 0.000 0.291 240 G HA3 0.429 4.390 3.960 0.002 0.000 0.291 240 G C -1.131 173.857 174.900 0.146 0.000 1.420 240 G CA -0.775 44.255 45.100 -0.116 0.000 0.796 240 G HN 0.015 nan 8.290 nan 0.000 0.485 241 E N -0.555 119.649 120.200 0.008 0.000 2.342 241 E HA 0.502 4.853 4.350 0.002 0.000 0.257 241 E C 0.439 177.165 176.600 0.211 0.000 1.150 241 E CA -0.313 56.214 56.400 0.211 0.000 0.926 241 E CB 1.312 31.096 29.700 0.140 0.000 1.074 241 E HN 0.635 nan 8.360 nan 0.000 0.449 242 A N 0.762 123.765 122.820 0.305 0.000 2.440 242 A HA 0.130 4.452 4.320 0.002 0.000 0.251 242 A C 0.706 178.446 177.584 0.260 0.000 1.089 242 A CA -0.257 51.965 52.037 0.309 0.000 0.779 242 A CB 0.007 19.294 19.000 0.479 0.000 1.022 242 A HN 0.672 nan 8.150 nan 0.000 0.492 243 T N -0.798 113.883 114.554 0.211 0.000 3.244 243 T HA 0.326 4.678 4.350 0.002 0.000 0.254 243 T C -0.018 174.777 174.700 0.158 0.000 1.024 243 T CA 0.224 62.412 62.100 0.147 0.000 0.920 243 T CB -0.733 68.188 68.868 0.090 0.000 1.042 243 T HN 0.815 nan 8.240 nan 0.000 0.572 244 D N 0.353 120.892 120.400 0.231 0.000 2.895 244 D HA 0.616 5.257 4.640 0.002 0.000 0.320 244 D C -0.812 175.531 176.300 0.072 0.000 1.249 244 D CA -0.556 53.551 54.000 0.178 0.000 0.997 244 D CB 1.198 42.135 40.800 0.228 0.000 1.430 244 D HN 0.296 nan 8.370 nan 0.000 0.558 245 S N -2.874 112.735 115.700 -0.152 0.000 2.636 245 S HA 0.855 5.326 4.470 0.002 0.000 0.268 245 S C 0.125 174.325 174.600 -0.667 0.000 1.159 245 S CA -0.129 57.617 58.200 -0.757 0.000 0.815 245 S CB 1.564 64.484 63.200 -0.466 0.000 1.130 245 S HN 1.650 nan 8.310 nan 0.000 0.471 246 G N 0.888 109.175 108.800 -0.854 0.000 2.384 246 G HA2 0.373 4.334 3.960 0.002 0.000 0.150 246 G HA3 0.373 4.334 3.960 0.002 0.000 0.150 246 G C -1.820 173.011 174.900 -0.116 0.000 1.269 246 G CA 0.084 45.014 45.100 -0.284 0.000 1.094 246 G HN 1.752 nan 8.290 nan 0.000 0.467 247 N N -1.019 117.790 118.700 0.182 0.000 2.610 247 N HA 0.621 5.362 4.740 0.002 0.000 0.264 247 N C -0.297 175.385 175.510 0.288 0.000 1.348 247 N CA -0.438 52.762 53.050 0.251 0.000 0.819 247 N CB 1.518 40.069 38.487 0.107 0.000 1.521 247 N HN 1.312 nan 8.380 nan 0.000 0.497 248 I N -3.361 117.327 120.570 0.197 0.000 3.158 248 I HA 0.499 4.671 4.170 0.002 0.000 0.344 248 I C -0.686 175.465 176.117 0.058 0.000 1.459 248 I CA -0.532 60.840 61.300 0.121 0.000 0.956 248 I CB 0.377 38.427 38.000 0.085 0.000 1.793 248 I HN 0.232 nan 8.210 nan 0.000 0.522 249 D N 2.657 123.090 120.400 0.055 0.000 2.178 249 D HA -0.079 4.562 4.640 0.002 0.000 0.202 249 D C 2.281 178.589 176.300 0.013 0.000 0.974 249 D CA 1.572 55.587 54.000 0.025 0.000 0.841 249 D CB 0.309 41.124 40.800 0.024 0.000 0.953 249 D HN 0.623 nan 8.370 nan 0.000 0.478 250 A N 0.504 123.339 122.820 0.025 0.000 2.121 250 A HA 0.097 4.418 4.320 0.002 0.000 0.218 250 A C 1.883 179.472 177.584 0.007 0.000 1.154 250 A CA 1.411 53.458 52.037 0.017 0.000 0.679 250 A CB -0.170 18.846 19.000 0.028 0.000 0.795 250 A HN 0.184 nan 8.150 nan 0.000 0.458 251 A N -1.270 121.553 122.820 0.006 0.000 2.545 251 A HA 0.423 4.744 4.320 0.002 0.000 0.277 251 A C 1.454 179.013 177.584 -0.043 0.000 1.301 251 A CA 0.339 52.371 52.037 -0.009 0.000 0.935 251 A CB -0.168 18.837 19.000 0.008 0.000 1.093 251 A HN 0.249 nan 8.150 nan 0.000 0.519 252 K N 1.548 121.921 120.400 -0.046 0.000 2.097 252 K HA -0.139 4.183 4.320 0.002 0.000 0.206 252 K C 0.794 177.340 176.600 -0.090 0.000 1.049 252 K CA 1.852 58.101 56.287 -0.063 0.000 0.933 252 K CB -0.001 32.470 32.500 -0.048 0.000 0.717 252 K HN 0.606 nan 8.250 nan 0.000 0.442 253 D N -0.695 119.647 120.400 -0.097 0.000 2.395 253 D HA 0.056 4.697 4.640 0.002 0.000 0.226 253 D C -0.059 176.145 176.300 -0.159 0.000 1.146 253 D CA -0.024 53.904 54.000 -0.120 0.000 0.830 253 D CB -0.303 40.429 40.800 -0.113 0.000 0.958 253 D HN 0.149 nan 8.370 nan 0.000 0.501 254 I N 0.470 120.949 120.570 -0.151 0.000 2.441 254 I HA 0.310 4.481 4.170 0.002 0.000 0.295 254 I C 0.103 176.140 176.117 -0.132 0.000 0.994 254 I CA -1.206 59.996 61.300 -0.164 0.000 1.144 254 I CB 2.314 40.243 38.000 -0.118 0.000 1.314 254 I HN -0.242 nan 8.210 nan 0.000 0.445 255 I N 6.117 126.629 120.570 -0.095 0.000 2.352 255 I HA 0.260 4.431 4.170 0.002 0.000 0.290 255 I C 0.004 176.092 176.117 -0.047 0.000 1.036 255 I CA -0.188 61.044 61.300 -0.115 0.000 1.336 255 I CB 0.344 38.355 38.000 0.018 0.000 1.407 255 I HN 0.417 nan 8.210 nan 0.000 0.497 256 R N 6.192 126.565 120.500 -0.212 0.000 2.337 256 R HA 0.450 4.791 4.340 0.002 0.000 0.319 256 R C -1.455 174.816 176.300 -0.048 0.000 0.954 256 R CA -0.713 55.347 56.100 -0.065 0.000 0.840 256 R CB 1.317 31.573 30.300 -0.073 0.000 1.164 256 R HN 0.419 nan 8.270 nan 0.000 0.472 257 Y N 2.384 122.795 120.300 0.185 0.000 2.361 257 Y HA 0.445 4.997 4.550 0.002 0.000 0.332 257 Y C 0.155 176.146 175.900 0.151 0.000 1.101 257 Y CA -0.732 57.513 58.100 0.242 0.000 1.137 257 Y CB 1.533 40.131 38.460 0.230 0.000 1.207 257 Y HN 0.458 nan 8.280 nan 0.000 0.463 258 I N 4.604 125.336 120.570 0.270 0.000 2.466 258 I HA 0.470 4.641 4.170 0.002 0.000 0.289 258 I C -1.428 174.747 176.117 0.097 0.000 1.026 258 I CA -0.486 60.909 61.300 0.157 0.000 1.078 258 I CB 0.800 38.871 38.000 0.118 0.000 1.249 258 I HN 0.502 nan 8.210 nan 0.000 0.429 259 I N 7.682 128.288 120.570 0.060 0.000 2.359 259 I HA 0.418 4.590 4.170 0.002 0.000 0.284 259 I C 0.465 176.512 176.117 -0.118 0.000 1.018 259 I CA -0.449 60.834 61.300 -0.028 0.000 1.173 259 I CB 1.354 39.337 38.000 -0.028 0.000 1.326 259 I HN 0.654 nan 8.210 nan 0.000 0.462 260 G N 7.710 116.358 108.800 -0.254 0.000 2.322 260 G HA2 0.729 4.690 3.960 0.002 0.000 0.309 260 G HA3 0.729 4.690 3.960 0.002 0.000 0.309 260 G C -0.527 174.214 174.900 -0.264 0.000 1.121 260 G CA -0.364 44.442 45.100 -0.491 0.000 0.886 260 G HN 0.500 nan 8.290 nan 0.000 0.447 261 I N 1.562 122.080 120.570 -0.088 0.000 2.646 261 I HA 0.767 4.938 4.170 0.002 0.000 0.299 261 I C 0.760 176.901 176.117 0.039 0.000 1.036 261 I CA -0.518 60.664 61.300 -0.197 0.000 1.074 261 I CB 1.938 39.480 38.000 -0.762 0.000 1.258 261 I HN 0.930 nan 8.210 nan 0.000 0.430 262 G N 4.443 113.239 108.800 -0.006 0.000 2.728 262 G HA2 -0.227 3.734 3.960 0.002 0.000 0.294 262 G HA3 -0.227 3.734 3.960 0.002 0.000 0.294 262 G C 0.407 175.382 174.900 0.125 0.000 1.342 262 G CA 0.079 45.254 45.100 0.126 0.000 0.866 262 G HN 1.002 nan 8.290 nan 0.000 0.534 263 K N -0.914 119.498 120.400 0.019 0.000 2.160 263 K HA -0.188 4.133 4.320 0.002 0.000 0.206 263 K C 1.789 178.235 176.600 -0.256 0.000 1.047 263 K CA 2.433 58.638 56.287 -0.137 0.000 0.930 263 K CB -0.292 32.067 32.500 -0.235 0.000 0.720 263 K HN 0.690 nan 8.250 nan 0.000 0.450 264 H N -0.868 118.143 119.070 -0.098 0.000 2.559 264 H HA 0.051 4.608 4.556 0.002 0.000 0.273 264 H C 0.025 175.028 175.328 -0.541 0.000 1.000 264 H CA 0.895 56.741 56.048 -0.337 0.000 1.195 264 H CB -0.050 29.432 29.762 -0.467 0.000 1.368 264 H HN 0.210 nan 8.280 nan 0.000 0.592 265 F N -0.525 119.488 119.950 0.104 0.000 2.881 265 F HA 0.184 4.713 4.527 0.002 0.000 0.343 265 F C 1.472 177.298 175.800 0.044 0.000 1.233 265 F CA -0.316 57.734 58.000 0.082 0.000 1.262 265 F CB 0.782 39.833 39.000 0.084 0.000 0.980 265 F HN -0.033 nan 8.300 nan 0.000 0.506 266 Q N 0.620 120.485 119.800 0.108 0.000 2.049 266 Q HA -0.057 4.285 4.340 0.002 0.000 0.198 266 Q C 1.337 177.382 176.000 0.074 0.000 0.971 266 Q CA 1.291 57.136 55.803 0.070 0.000 0.833 266 Q CB 0.045 28.791 28.738 0.014 0.000 0.896 266 Q HN 0.375 nan 8.270 nan 0.000 0.434 267 T N -1.248 113.347 114.554 0.067 0.000 2.907 267 T HA 0.142 4.494 4.350 0.002 0.000 0.298 267 T C 0.766 175.518 174.700 0.086 0.000 1.017 267 T CA -0.775 61.362 62.100 0.061 0.000 1.118 267 T CB 0.948 69.841 68.868 0.042 0.000 0.948 267 T HN -0.010 nan 8.240 nan 0.000 0.531 268 K N 1.771 122.210 120.400 0.065 0.000 2.152 268 K HA -0.144 4.178 4.320 0.002 0.000 0.206 268 K C 1.978 178.606 176.600 0.047 0.000 1.048 268 K CA 1.516 57.840 56.287 0.062 0.000 0.933 268 K CB -0.440 32.087 32.500 0.044 0.000 0.721 268 K HN 0.939 nan 8.250 nan 0.000 0.447 269 E N 1.364 121.590 120.200 0.043 0.000 2.077 269 E HA -0.171 4.181 4.350 0.002 0.000 0.193 269 E C 1.770 178.407 176.600 0.061 0.000 0.989 269 E CA 1.767 58.187 56.400 0.033 0.000 0.800 269 E CB 0.105 29.823 29.700 0.031 0.000 0.746 269 E HN 0.328 nan 8.360 nan 0.000 0.452 270 S N -0.085 115.681 115.700 0.109 0.000 2.436 270 S HA -0.114 4.357 4.470 0.002 0.000 0.228 270 S C 1.910 176.722 174.600 0.353 0.000 1.014 270 S CA 0.698 59.010 58.200 0.186 0.000 0.950 270 S CB -0.170 63.099 63.200 0.116 0.000 0.784 270 S HN 0.308 nan 8.310 nan 0.000 0.504 271 Q N 0.683 120.653 119.800 0.284 0.000 2.224 271 Q HA -0.002 4.339 4.340 0.002 0.000 0.203 271 Q C 1.913 177.942 176.000 0.048 0.000 0.970 271 Q CA 1.291 57.239 55.803 0.241 0.000 0.865 271 Q CB -0.187 28.659 28.738 0.179 0.000 0.922 271 Q HN 0.602 nan 8.270 nan 0.000 0.445 272 E N -0.000 120.122 120.200 -0.130 0.000 2.347 272 E HA -0.114 4.238 4.350 0.002 0.000 0.196 272 E C 1.856 178.313 176.600 -0.238 0.000 1.008 272 E CA 1.357 57.450 56.400 -0.512 0.000 0.852 272 E CB 0.140 29.654 29.700 -0.309 0.000 0.783 272 E HN 0.448 nan 8.360 nan 0.000 0.505 273 T N -1.787 112.786 114.554 0.031 0.000 2.951 273 T HA -0.074 4.277 4.350 0.002 0.000 0.268 273 T C 1.754 176.565 174.700 0.184 0.000 1.073 273 T CA 0.707 62.883 62.100 0.127 0.000 1.134 273 T CB -0.221 68.797 68.868 0.250 0.000 0.884 273 T HN 0.148 nan 8.240 nan 0.000 0.479 274 L N -0.123 121.264 121.223 0.272 0.000 2.240 274 L HA 0.070 4.412 4.340 0.002 0.000 0.211 274 L C 2.721 179.770 176.870 0.299 0.000 1.106 274 L CA 0.838 55.896 54.840 0.363 0.000 0.793 274 L CB -0.783 41.406 42.059 0.217 0.000 0.927 274 L HN 0.243 nan 8.230 nan 0.000 0.446 275 H N 1.333 120.420 119.070 0.027 0.000 2.426 275 H HA -0.191 4.366 4.556 0.002 0.000 0.298 275 H C 2.060 177.332 175.328 -0.092 0.000 1.107 275 H CA 1.400 57.441 56.048 -0.011 0.000 1.298 275 H CB -0.338 29.422 29.762 -0.004 0.000 1.377 275 H HN 0.456 nan 8.280 nan 0.000 0.519 276 K N -0.244 120.093 120.400 -0.104 0.000 2.432 276 K HA -0.020 4.301 4.320 0.002 0.000 0.196 276 K C 0.647 176.984 176.600 -0.438 0.000 1.038 276 K CA 1.034 57.140 56.287 -0.301 0.000 0.986 276 K CB 0.035 32.306 32.500 -0.382 0.000 0.782 276 K HN 0.153 nan 8.250 nan 0.000 0.485 277 F N 1.321 121.229 119.950 -0.070 0.000 2.731 277 F HA 0.354 4.882 4.527 0.002 0.000 0.298 277 F C 1.073 176.804 175.800 -0.114 0.000 1.106 277 F CA -0.670 57.241 58.000 -0.148 0.000 1.329 277 F CB 0.282 39.172 39.000 -0.184 0.000 1.100 277 F HN 0.015 nan 8.300 nan 0.000 0.592 278 A N -0.314 122.531 122.820 0.042 0.000 2.281 278 A HA 0.650 4.972 4.320 0.002 0.000 0.329 278 A C 0.433 177.897 177.584 -0.199 0.000 1.122 278 A CA -0.459 51.548 52.037 -0.049 0.000 0.850 278 A CB 0.346 19.352 19.000 0.010 0.000 1.207 278 A HN 0.030 nan 8.150 nan 0.000 0.495 279 S N 0.146 115.569 115.700 -0.462 0.000 2.593 279 S HA 0.238 4.710 4.470 0.002 0.000 0.269 279 S C 0.059 174.358 174.600 -0.503 0.000 1.334 279 S CA -0.227 57.535 58.200 -0.731 0.000 1.015 279 S CB 0.354 62.601 63.200 -1.588 0.000 0.912 279 S HN 0.542 nan 8.310 nan 0.000 0.541 280 K N 2.495 122.701 120.400 -0.322 0.000 2.143 280 K HA 0.387 4.708 4.320 0.002 0.000 0.272 280 K C -2.399 174.248 176.600 0.079 0.000 1.001 280 K CA -1.649 54.590 56.287 -0.079 0.000 0.915 280 K CB 0.481 32.943 32.500 -0.064 0.000 1.047 280 K HN 0.401 nan 8.250 nan 0.000 0.458 281 P HA 0.101 nan 4.420 nan 0.000 0.285 281 P C -0.091 177.285 177.300 0.127 0.000 1.259 281 P CA -0.267 62.893 63.100 0.100 0.000 0.794 281 P CB 1.667 33.404 31.700 0.062 0.000 0.940 282 A N 3.443 126.253 122.820 -0.017 0.000 1.940 282 A HA -0.191 4.130 4.320 0.002 0.000 0.219 282 A C 2.151 179.648 177.584 -0.144 0.000 1.176 282 A CA 2.255 54.196 52.037 -0.159 0.000 0.631 282 A CB -1.572 17.090 19.000 -0.564 0.000 0.814 282 A HN 0.681 nan 8.150 nan 0.000 0.446 283 S N -0.772 114.869 115.700 -0.099 0.000 2.469 283 S HA -0.157 4.314 4.470 0.002 0.000 0.238 283 S C 1.610 176.166 174.600 -0.073 0.000 0.998 283 S CA 1.400 59.560 58.200 -0.068 0.000 0.957 283 S CB -0.178 63.004 63.200 -0.030 0.000 0.764 283 S HN 0.742 nan 8.310 nan 0.000 0.514 284 E N -0.478 119.662 120.200 -0.100 0.000 2.340 284 E HA 0.167 4.518 4.350 0.002 0.000 0.198 284 E C 0.565 176.877 176.600 -0.482 0.000 0.961 284 E CA 0.184 56.418 56.400 -0.276 0.000 0.905 284 E CB 0.165 29.644 29.700 -0.368 0.000 0.884 284 E HN 0.658 nan 8.360 nan 0.000 0.491 285 F N 0.169 120.047 119.950 -0.120 0.000 2.720 285 F HA 0.211 4.740 4.527 0.003 0.000 0.301 285 F C 0.236 176.008 175.800 -0.047 0.000 1.103 285 F CA -0.232 57.656 58.000 -0.186 0.000 1.291 285 F CB 1.318 40.109 39.000 -0.347 0.000 1.086 285 F HN -0.215 nan 8.300 nan 0.000 0.592 286 V N 2.498 122.448 119.914 0.060 0.000 2.398 286 V HA 0.334 4.455 4.120 0.002 0.000 0.286 286 V C -0.386 175.719 176.094 0.017 0.000 1.026 286 V CA -0.892 61.423 62.300 0.025 0.000 0.868 286 V CB 1.340 33.114 31.823 -0.082 0.000 0.982 286 V HN -0.075 nan 8.190 nan 0.000 0.443 287 K N 5.666 126.080 120.400 0.023 0.000 2.358 287 K HA 0.596 4.917 4.320 0.002 0.000 0.260 287 K C -1.205 175.356 176.600 -0.065 0.000 0.956 287 K CA -0.599 55.683 56.287 -0.008 0.000 0.834 287 K CB 2.586 35.087 32.500 0.003 0.000 1.102 287 K HN 0.372 nan 8.250 nan 0.000 0.431 288 I N 4.838 125.374 120.570 -0.058 0.000 2.355 288 I HA 0.358 4.529 4.170 0.002 0.000 0.288 288 I C -0.034 176.045 176.117 -0.064 0.000 0.999 288 I CA -0.676 60.577 61.300 -0.078 0.000 1.163 288 I CB 0.811 38.797 38.000 -0.023 0.000 1.316 288 I HN 0.389 nan 8.210 nan 0.000 0.454 289 L N 5.569 126.731 121.223 -0.102 0.000 2.325 289 L HA 0.366 4.708 4.340 0.002 0.000 0.278 289 L C 0.952 177.771 176.870 -0.084 0.000 1.023 289 L CA -0.642 54.133 54.840 -0.109 0.000 0.811 289 L CB 1.822 43.767 42.059 -0.190 0.000 1.249 289 L HN 0.521 nan 8.230 nan 0.000 0.431 290 D N -0.973 119.398 120.400 -0.047 0.000 2.249 290 D HA -0.036 4.605 4.640 0.002 0.000 0.205 290 D C 0.660 176.948 176.300 -0.019 0.000 0.962 290 D CA 0.440 54.433 54.000 -0.012 0.000 0.860 290 D CB 0.226 41.032 40.800 0.010 0.000 0.955 290 D HN 0.557 nan 8.370 nan 0.000 0.505 291 T N -4.340 110.185 114.554 -0.047 0.000 2.901 291 T HA 0.442 4.793 4.350 0.002 0.000 0.293 291 T C 0.030 174.679 174.700 -0.084 0.000 1.084 291 T CA -0.933 61.172 62.100 0.009 0.000 1.008 291 T CB 0.797 69.704 68.868 0.065 0.000 1.170 291 T HN -0.141 nan 8.240 nan 0.000 0.509 292 F N 0.454 120.405 119.950 0.001 0.000 2.604 292 F HA 0.160 4.688 4.527 0.002 0.000 0.298 292 F C 2.542 178.321 175.800 -0.035 0.000 1.131 292 F CA 0.502 58.487 58.000 -0.025 0.000 1.457 292 F CB -0.059 38.935 39.000 -0.009 0.000 1.095 292 F HN 0.764 nan 8.300 nan 0.000 0.574 293 E N 1.027 121.302 120.200 0.125 0.000 2.208 293 E HA -0.163 4.189 4.350 0.002 0.000 0.193 293 E C 1.548 178.164 176.600 0.026 0.000 0.988 293 E CA 0.885 57.329 56.400 0.073 0.000 0.828 293 E CB 0.112 29.851 29.700 0.065 0.000 0.763 293 E HN 0.207 nan 8.360 nan 0.000 0.478 294 K N 0.698 121.089 120.400 -0.015 0.000 2.288 294 K HA -0.002 4.319 4.320 0.002 0.000 0.201 294 K C 2.266 178.820 176.600 -0.077 0.000 1.048 294 K CA 0.211 56.472 56.287 -0.042 0.000 0.956 294 K CB -0.331 32.130 32.500 -0.065 0.000 0.746 294 K HN 0.264 nan 8.250 nan 0.000 0.461 295 L N 1.336 122.477 121.223 -0.137 0.000 2.187 295 L HA -0.162 4.179 4.340 0.002 0.000 0.213 295 L C 2.643 179.505 176.870 -0.014 0.000 1.100 295 L CA 1.210 55.889 54.840 -0.269 0.000 0.765 295 L CB -0.347 41.483 42.059 -0.381 0.000 0.904 295 L HN 0.209 nan 8.230 nan 0.000 0.437 296 K N 0.152 120.593 120.400 0.069 0.000 2.103 296 K HA -0.168 4.153 4.320 0.002 0.000 0.204 296 K C 1.329 178.031 176.600 0.169 0.000 1.052 296 K CA 1.555 57.944 56.287 0.169 0.000 0.945 296 K CB 0.059 32.629 32.500 0.115 0.000 0.722 296 K HN 0.249 nan 8.250 nan 0.000 0.443 297 D N 1.149 121.599 120.400 0.084 0.000 2.219 297 D HA -0.134 4.507 4.640 0.002 0.000 0.205 297 D C 1.745 178.088 176.300 0.072 0.000 0.970 297 D CA 0.478 54.513 54.000 0.059 0.000 0.851 297 D CB -0.044 40.770 40.800 0.023 0.000 0.943 297 D HN 0.155 nan 8.370 nan 0.000 0.488 298 L N -0.338 120.939 121.223 0.089 0.000 2.156 298 L HA -0.013 4.328 4.340 0.002 0.000 0.208 298 L C 1.812 178.845 176.870 0.273 0.000 1.095 298 L CA 1.090 56.000 54.840 0.116 0.000 0.770 298 L CB -0.365 41.700 42.059 0.010 0.000 0.914 298 L HN -0.086 nan 8.230 nan 0.000 0.439 299 F N -0.347 119.736 119.950 0.221 0.000 2.325 299 F HA -0.100 4.428 4.527 0.002 0.000 0.299 299 F C 2.152 177.984 175.800 0.053 0.000 1.090 299 F CA 1.668 59.776 58.000 0.179 0.000 1.392 299 F CB -0.686 38.420 39.000 0.176 0.000 1.053 299 F HN 0.028 nan 8.300 nan 0.000 0.521 300 T N -0.441 114.083 114.554 -0.050 0.000 2.904 300 T HA -0.156 4.196 4.350 0.002 0.000 0.267 300 T C 1.860 176.474 174.700 -0.143 0.000 1.059 300 T CA 1.377 63.374 62.100 -0.171 0.000 1.137 300 T CB -0.223 68.609 68.868 -0.059 0.000 0.879 300 T HN 0.404 nan 8.240 nan 0.000 0.467 301 E N 0.438 120.603 120.200 -0.057 0.000 2.152 301 E HA -0.062 4.289 4.350 0.002 0.000 0.192 301 E C 2.118 178.683 176.600 -0.059 0.000 0.983 301 E CA 0.502 56.877 56.400 -0.042 0.000 0.818 301 E CB -0.061 29.638 29.700 -0.002 0.000 0.758 301 E HN 0.329 nan 8.360 nan 0.000 0.467 302 L N 1.097 122.287 121.223 -0.055 0.000 2.044 302 L HA -0.160 4.181 4.340 0.002 0.000 0.205 302 L C 2.232 179.004 176.870 -0.163 0.000 1.075 302 L CA 1.669 56.471 54.840 -0.062 0.000 0.747 302 L CB -0.258 41.818 42.059 0.028 0.000 0.903 302 L HN 0.078 nan 8.230 nan 0.000 0.435 303 Q N -0.300 119.321 119.800 -0.299 0.000 2.234 303 Q HA -0.223 4.118 4.340 0.002 0.000 0.206 303 Q C 1.831 177.672 176.000 -0.264 0.000 0.980 303 Q CA 1.590 57.191 55.803 -0.336 0.000 0.869 303 Q CB -0.130 28.319 28.738 -0.482 0.000 0.912 303 Q HN 0.530 nan 8.270 nan 0.000 0.436 304 K N 0.242 120.515 120.400 -0.211 0.000 2.486 304 K HA -0.056 4.266 4.320 0.002 0.000 0.194 304 K C 0.912 177.353 176.600 -0.265 0.000 1.033 304 K CA 0.622 56.788 56.287 -0.202 0.000 1.004 304 K CB 0.245 32.678 32.500 -0.111 0.000 0.798 304 K HN -0.048 nan 8.250 nan 0.000 0.495 305 K N 0.514 120.776 120.400 -0.231 0.000 2.373 305 K HA 0.242 4.563 4.320 0.002 0.000 0.202 305 K C 0.078 176.500 176.600 -0.296 0.000 1.025 305 K CA -0.022 56.173 56.287 -0.153 0.000 1.115 305 K CB 0.562 33.076 32.500 0.024 0.000 0.858 305 K HN -0.005 nan 8.250 nan 0.000 0.525 306 I N 1.924 122.227 120.570 -0.445 0.000 2.396 306 I HA 0.109 4.281 4.170 0.002 0.000 0.289 306 I C -0.688 175.124 176.117 -0.508 0.000 1.056 306 I CA -0.209 60.907 61.300 -0.308 0.000 1.365 306 I CB 0.309 38.187 38.000 -0.202 0.000 1.407 306 I HN 0.063 nan 8.210 nan 0.000 0.509 307 Y N 4.081 124.397 120.300 0.025 0.000 2.553 307 Y HA 0.433 4.984 4.550 0.002 0.000 0.347 307 Y C -0.172 175.748 175.900 0.033 0.000 1.019 307 Y CA -1.020 57.093 58.100 0.022 0.000 1.032 307 Y CB 1.793 40.264 38.460 0.018 0.000 1.284 307 Y HN 0.084 nan 8.280 nan 0.000 0.466 308 V N 4.457 124.492 119.914 0.202 0.000 2.546 308 V HA 0.286 4.408 4.120 0.002 0.000 0.284 308 V C -0.043 176.116 176.094 0.108 0.000 1.050 308 V CA -0.354 62.018 62.300 0.121 0.000 0.981 308 V CB 0.767 32.641 31.823 0.085 0.000 0.990 308 V HN 0.475 nan 8.190 nan 0.000 0.474 309 I N 0.000 120.615 120.570 0.075 0.000 2.984 309 I HA 0.000 4.171 4.170 0.002 0.000 0.288 309 I CA 0.000 61.327 61.300 0.045 0.000 1.566 309 I CB 0.000 38.026 38.000 0.043 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494