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 2bmc_1_B DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP LGTVYRELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVXXXXX XXXXXXXTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSKPSNCQ 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.514 176.600 -0.143 0.000 0.988 125 K CA 0.000 56.243 56.287 -0.074 0.000 0.838 125 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 126 R N 1.681 122.060 120.500 -0.201 0.000 2.357 126 R HA 0.349 4.635 4.340 -0.090 0.000 0.296 126 R C -0.820 175.236 176.300 -0.407 0.000 1.052 126 R CA 0.017 55.874 56.100 -0.405 0.000 0.988 126 R CB 0.686 30.620 30.300 -0.611 0.000 1.025 126 R HN 0.586 nan 8.270 nan 0.000 0.469 127 Q N 3.868 123.403 119.800 -0.443 0.000 2.508 127 Q HA 0.230 4.517 4.340 -0.090 0.000 0.247 127 Q C -1.145 174.642 176.000 -0.356 0.000 1.047 127 Q CA -0.588 55.040 55.803 -0.291 0.000 0.783 127 Q CB 0.532 29.160 28.738 -0.184 0.000 1.172 127 Q HN 0.464 nan 8.270 nan 0.000 0.515 128 W N 1.861 122.976 121.300 -0.309 0.000 2.126 128 W HA 0.511 5.117 4.660 -0.090 0.000 0.346 128 W C 0.230 176.252 176.519 -0.829 0.000 1.279 128 W CA -0.185 56.800 57.345 -0.599 0.000 1.259 128 W CB 0.909 29.870 29.460 -0.830 0.000 1.133 128 W HN 0.711 nan 8.180 nan 0.000 0.592 129 A N 1.249 123.790 122.820 -0.465 0.000 2.594 129 A HA 0.404 4.670 4.320 -0.090 0.000 0.295 129 A C 0.020 177.590 177.584 -0.024 0.000 1.071 129 A CA -0.766 51.106 52.037 -0.276 0.000 0.685 129 A CB 0.922 19.861 19.000 -0.102 0.000 1.285 129 A HN 0.740 nan 8.150 nan 0.000 0.405 130 L N 0.159 121.461 121.223 0.133 0.000 2.127 130 L HA -0.190 4.096 4.340 -0.090 0.000 0.211 130 L C 1.960 178.937 176.870 0.177 0.000 1.089 130 L CA 1.610 56.552 54.840 0.170 0.000 0.757 130 L CB -0.199 41.839 42.059 -0.035 0.000 0.899 130 L HN 0.927 nan 8.230 nan 0.000 0.434 131 E N -0.178 120.064 120.200 0.070 0.000 2.401 131 E HA -0.181 4.115 4.350 -0.090 0.000 0.199 131 E C 1.392 177.986 176.600 -0.010 0.000 1.023 131 E CA 0.698 57.113 56.400 0.026 0.000 0.859 131 E CB -0.171 29.524 29.700 -0.009 0.000 0.780 131 E HN 0.404 nan 8.360 nan 0.000 0.523 132 D N -0.753 119.620 120.400 -0.045 0.000 2.363 132 D HA -0.011 4.575 4.640 -0.090 0.000 0.220 132 D C -0.254 175.757 176.300 -0.483 0.000 0.994 132 D CA 0.522 54.357 54.000 -0.274 0.000 0.890 132 D CB 0.151 40.740 40.800 -0.351 0.000 0.906 132 D HN 0.124 nan 8.370 nan 0.000 0.530 133 F N 0.484 120.446 119.950 0.021 0.000 2.538 133 F HA 0.319 4.793 4.527 -0.089 0.000 0.325 133 F C 0.769 176.562 175.800 -0.013 0.000 1.066 133 F CA -1.065 56.940 58.000 0.009 0.000 0.946 133 F CB 1.415 40.415 39.000 -0.000 0.000 1.199 133 F HN -0.425 nan 8.300 nan 0.000 0.473 134 E N 2.902 123.210 120.200 0.179 0.000 2.035 134 E HA 0.334 4.631 4.350 -0.090 0.000 0.271 134 E C -0.606 176.043 176.600 0.082 0.000 0.953 134 E CA -0.183 56.268 56.400 0.085 0.000 0.777 134 E CB 1.116 30.845 29.700 0.048 0.000 1.104 134 E HN 0.476 nan 8.360 nan 0.000 0.408 135 I N 2.544 123.140 120.570 0.045 0.000 2.352 135 I HA 0.213 4.329 4.170 -0.090 0.000 0.290 135 I C 1.193 177.312 176.117 0.002 0.000 1.036 135 I CA -0.233 61.066 61.300 -0.000 0.000 1.336 135 I CB 1.113 39.057 38.000 -0.093 0.000 1.407 135 I HN 0.377 nan 8.210 nan 0.000 0.497 136 G N 6.403 115.221 108.800 0.030 0.000 2.945 136 G HA2 0.354 4.260 3.960 -0.090 0.000 0.156 136 G HA3 0.354 4.260 3.960 -0.090 0.000 0.156 136 G C -0.082 174.883 174.900 0.108 0.000 1.375 136 G CA -0.770 44.354 45.100 0.041 0.000 1.039 136 G HN 0.706 nan 8.290 nan 0.000 0.586 137 R N 0.153 120.700 120.500 0.078 0.000 2.643 137 R HA 0.288 4.575 4.340 -0.090 0.000 0.270 137 R C -2.700 173.672 176.300 0.119 0.000 1.061 137 R CA -0.872 55.288 56.100 0.100 0.000 1.107 137 R CB 0.041 30.368 30.300 0.045 0.000 0.999 137 R HN 0.073 nan 8.270 nan 0.000 0.460 138 P HA 0.024 nan 4.420 nan 0.000 0.271 138 P C -0.200 177.037 177.300 -0.105 0.000 1.218 138 P CA -0.062 62.954 63.100 -0.140 0.000 0.780 138 P CB 0.602 32.234 31.700 -0.114 0.000 0.901 139 L N 0.974 122.101 121.223 -0.160 0.000 2.781 139 L HA 0.471 4.757 4.340 -0.090 0.000 0.245 139 L C 0.872 177.712 176.870 -0.049 0.000 1.118 139 L CA 0.123 54.936 54.840 -0.045 0.000 0.918 139 L CB 0.366 42.438 42.059 0.021 0.000 1.246 139 L HN 0.592 nan 8.230 nan 0.000 0.526 140 G N 0.205 108.936 108.800 -0.116 0.000 2.376 140 G HA2 0.214 4.120 3.960 -0.090 0.000 0.302 140 G HA3 0.214 4.120 3.960 -0.090 0.000 0.302 140 G C -1.841 172.999 174.900 -0.099 0.000 1.586 140 G CA -0.778 44.279 45.100 -0.072 0.000 0.907 140 G HN -0.233 nan 8.290 nan 0.000 0.655 141 K N 0.144 120.510 120.400 -0.057 0.000 2.316 141 K HA 0.803 5.069 4.320 -0.090 0.000 0.251 141 K C 0.161 176.744 176.600 -0.028 0.000 0.934 141 K CA -0.434 55.827 56.287 -0.043 0.000 0.802 141 K CB 2.582 35.057 32.500 -0.041 0.000 1.171 141 K HN 0.933 nan 8.250 nan 0.000 0.426 142 G N 0.454 109.243 108.800 -0.018 0.000 3.105 142 G HA2 0.210 4.116 3.960 -0.090 0.000 0.277 142 G HA3 0.210 4.116 3.960 -0.090 0.000 0.277 142 G C 0.369 175.204 174.900 -0.108 0.000 1.375 142 G CA -0.440 44.639 45.100 -0.034 0.000 0.962 142 G HN 0.529 nan 8.290 nan 0.000 0.541 143 K N -1.279 119.000 120.400 -0.201 0.000 2.097 143 K HA 0.040 4.306 4.320 -0.090 0.000 0.205 143 K C 1.385 177.651 176.600 -0.556 0.000 1.050 143 K CA 1.518 57.531 56.287 -0.458 0.000 0.938 143 K CB -0.191 31.884 32.500 -0.707 0.000 0.718 143 K HN 0.345 nan 8.250 nan 0.000 0.442 144 F N -0.619 119.327 119.950 -0.007 0.000 2.720 144 F HA 0.345 4.818 4.527 -0.091 0.000 0.301 144 F C 0.991 176.903 175.800 0.187 0.000 1.103 144 F CA 0.185 58.209 58.000 0.040 0.000 1.291 144 F CB 1.389 40.401 39.000 0.020 0.000 1.086 144 F HN 0.116 nan 8.300 nan 0.000 0.592 145 G N -0.721 108.255 108.800 0.294 0.000 2.428 145 G HA2 0.314 4.220 3.960 -0.090 0.000 0.304 145 G HA3 0.314 4.220 3.960 -0.090 0.000 0.304 145 G C -1.833 173.219 174.900 0.253 0.000 1.303 145 G CA -0.917 44.443 45.100 0.434 0.000 0.825 145 G HN -0.135 nan 8.290 nan 0.000 0.484 146 N N -1.147 117.713 118.700 0.267 0.000 2.328 146 N HA 0.721 5.407 4.740 -0.090 0.000 0.299 146 N C -0.968 174.516 175.510 -0.043 0.000 1.179 146 N CA -0.437 52.646 53.050 0.056 0.000 0.793 146 N CB 2.356 40.889 38.487 0.077 0.000 1.366 146 N HN 0.396 nan 8.380 nan 0.000 0.493 147 V N 1.527 121.280 119.914 -0.268 0.000 2.604 147 V HA 0.521 4.587 4.120 -0.090 0.000 0.305 147 V C -1.222 174.609 176.094 -0.438 0.000 1.043 147 V CA -0.594 61.604 62.300 -0.169 0.000 0.888 147 V CB 0.968 32.767 31.823 -0.041 0.000 0.995 147 V HN 0.532 nan 8.190 nan 0.000 0.429 148 Y N 2.776 123.083 120.300 0.012 0.000 2.545 148 Y HA 0.655 5.151 4.550 -0.090 0.000 0.348 148 Y C -0.270 175.601 175.900 -0.048 0.000 1.002 148 Y CA -1.109 56.985 58.100 -0.010 0.000 1.039 148 Y CB 1.778 40.228 38.460 -0.017 0.000 1.271 148 Y HN 0.519 nan 8.280 nan 0.000 0.467 149 L N 2.417 123.674 121.223 0.057 0.000 2.349 149 L HA 0.767 5.053 4.340 -0.090 0.000 0.275 149 L C -0.298 176.541 176.870 -0.051 0.000 1.115 149 L CA 0.094 54.868 54.840 -0.109 0.000 0.820 149 L CB 0.022 41.947 42.059 -0.223 0.000 1.135 149 L HN 0.760 nan 8.230 nan 0.000 0.445 150 A N 5.689 128.460 122.820 -0.081 0.000 2.527 150 A HA 0.836 5.102 4.320 -0.090 0.000 0.293 150 A C -1.074 176.515 177.584 0.008 0.000 1.117 150 A CA -0.821 51.214 52.037 -0.003 0.000 0.723 150 A CB 1.347 20.355 19.000 0.012 0.000 1.313 150 A HN 0.699 nan 8.150 nan 0.000 0.411 151 R N 1.011 121.570 120.500 0.099 0.000 2.513 151 R HA 0.336 4.622 4.340 -0.090 0.000 0.301 151 R C -1.078 175.314 176.300 0.154 0.000 0.968 151 R CA -0.451 55.694 56.100 0.075 0.000 0.872 151 R CB 1.385 31.700 30.300 0.025 0.000 1.177 151 R HN 0.786 nan 8.270 nan 0.000 0.444 152 E N 3.885 124.164 120.200 0.131 0.000 2.265 152 E HA -0.002 4.294 4.350 -0.090 0.000 0.272 152 E C 0.082 176.661 176.600 -0.035 0.000 1.067 152 E CA 0.270 56.658 56.400 -0.020 0.000 0.900 152 E CB 1.002 30.761 29.700 0.099 0.000 1.017 152 E HN 0.570 nan 8.360 nan 0.000 0.431 153 K N 3.007 123.342 120.400 -0.108 0.000 2.074 153 K HA -0.218 4.048 4.320 -0.090 0.000 0.209 153 K C 1.883 178.456 176.600 -0.045 0.000 1.048 153 K CA 1.260 57.510 56.287 -0.061 0.000 0.926 153 K CB 0.121 32.574 32.500 -0.078 0.000 0.713 153 K HN 0.494 nan 8.250 nan 0.000 0.444 154 Q N 0.301 120.062 119.800 -0.064 0.000 1.956 154 Q HA -0.154 4.132 4.340 -0.090 0.000 0.208 154 Q C 2.196 178.186 176.000 -0.016 0.000 0.998 154 Q CA 2.273 58.047 55.803 -0.049 0.000 0.855 154 Q CB -0.512 28.186 28.738 -0.067 0.000 0.928 154 Q HN 0.395 nan 8.270 nan 0.000 0.418 155 S N -0.372 115.334 115.700 0.011 0.000 2.575 155 S HA 0.082 4.498 4.470 -0.090 0.000 0.215 155 S C 0.396 175.047 174.600 0.086 0.000 0.966 155 S CA -0.077 58.146 58.200 0.039 0.000 0.911 155 S CB 0.311 63.530 63.200 0.031 0.000 0.780 155 S HN 0.166 nan 8.310 nan 0.000 0.514 156 K N -0.020 120.425 120.400 0.075 0.000 3.193 156 K HA -0.193 4.074 4.320 -0.090 0.000 0.294 156 K C -0.359 176.318 176.600 0.128 0.000 1.185 156 K CA 0.546 56.877 56.287 0.074 0.000 0.866 156 K CB -2.643 29.888 32.500 0.052 0.000 1.227 156 K HN 0.615 nan 8.250 nan 0.000 0.467 157 F N 2.253 122.199 119.950 -0.006 0.000 2.504 157 F HA 0.236 4.709 4.527 -0.090 0.000 0.369 157 F C 0.733 176.544 175.800 0.020 0.000 1.082 157 F CA -1.241 56.756 58.000 -0.005 0.000 1.216 157 F CB 0.414 39.384 39.000 -0.049 0.000 1.108 157 F HN -0.054 nan 8.300 nan 0.000 0.554 158 I N 8.100 128.330 120.570 -0.566 0.000 2.416 158 I HA 0.195 4.311 4.170 -0.090 0.000 0.288 158 I C -0.097 175.593 176.117 -0.711 0.000 1.051 158 I CA -0.170 60.840 61.300 -0.484 0.000 1.375 158 I CB 0.267 38.098 38.000 -0.282 0.000 1.407 158 I HN 0.636 nan 8.210 nan 0.000 0.516 159 L N 4.245 125.256 121.223 -0.354 0.000 2.503 159 L HA 0.995 5.281 4.340 -0.090 0.000 0.248 159 L C -0.681 176.179 176.870 -0.016 0.000 1.126 159 L CA -0.968 53.797 54.840 -0.125 0.000 0.929 159 L CB 1.537 43.589 42.059 -0.012 0.000 1.544 159 L HN 0.434 nan 8.230 nan 0.000 0.404 160 A N 0.888 123.775 122.820 0.111 0.000 2.304 160 A HA 0.781 5.047 4.320 -0.090 0.000 0.314 160 A C -1.275 176.341 177.584 0.053 0.000 1.187 160 A CA -0.345 51.749 52.037 0.095 0.000 0.810 160 A CB 1.007 20.122 19.000 0.192 0.000 1.183 160 A HN 0.747 nan 8.150 nan 0.000 0.487 161 L N 2.292 123.521 121.223 0.010 0.000 2.257 161 L HA 0.465 4.751 4.340 -0.090 0.000 0.290 161 L C 0.163 177.078 176.870 0.076 0.000 1.044 161 L CA -0.027 54.785 54.840 -0.048 0.000 0.810 161 L CB 0.880 42.832 42.059 -0.179 0.000 1.193 161 L HN 0.655 nan 8.230 nan 0.000 0.425 162 K N 4.225 124.651 120.400 0.043 0.000 2.234 162 K HA 0.526 4.792 4.320 -0.090 0.000 0.277 162 K C -1.402 175.209 176.600 0.019 0.000 1.038 162 K CA -0.610 55.708 56.287 0.053 0.000 0.888 162 K CB 1.018 33.529 32.500 0.018 0.000 1.091 162 K HN 0.478 nan 8.250 nan 0.000 0.467 163 V N 6.867 126.822 119.914 0.068 0.000 2.333 163 V HA 0.297 4.363 4.120 -0.090 0.000 0.274 163 V C -0.178 175.810 176.094 -0.177 0.000 1.028 163 V CA -0.742 61.501 62.300 -0.096 0.000 0.851 163 V CB 0.730 32.561 31.823 0.014 0.000 1.000 163 V HN 0.681 nan 8.190 nan 0.000 0.456 164 L N 4.904 125.942 121.223 -0.307 0.000 2.325 164 L HA 0.601 4.887 4.340 -0.090 0.000 0.278 164 L C -0.778 175.941 176.870 -0.251 0.000 1.023 164 L CA -0.483 54.284 54.840 -0.121 0.000 0.811 164 L CB 1.562 43.545 42.059 -0.127 0.000 1.249 164 L HN 0.422 nan 8.230 nan 0.000 0.431 165 F N 1.964 121.887 119.950 -0.045 0.000 2.390 165 F HA 0.296 4.768 4.527 -0.090 0.000 0.361 165 F C 1.387 177.172 175.800 -0.025 0.000 1.124 165 F CA -0.630 57.348 58.000 -0.036 0.000 1.149 165 F CB 0.714 39.720 39.000 0.010 0.000 1.160 165 F HN 0.428 nan 8.300 nan 0.000 0.501 166 K N 2.227 122.651 120.400 0.041 0.000 2.074 166 K HA -0.254 4.012 4.320 -0.090 0.000 0.209 166 K C 2.179 178.820 176.600 0.068 0.000 1.048 166 K CA 1.584 57.877 56.287 0.010 0.000 0.926 166 K CB -0.148 32.334 32.500 -0.030 0.000 0.713 166 K HN 0.763 nan 8.250 nan 0.000 0.444 167 A N 1.412 124.300 122.820 0.113 0.000 1.865 167 A HA -0.243 4.024 4.320 -0.090 0.000 0.217 167 A C 2.111 179.767 177.584 0.120 0.000 1.191 167 A CA 1.508 53.606 52.037 0.102 0.000 0.623 167 A CB -0.452 18.612 19.000 0.106 0.000 0.826 167 A HN 0.230 nan 8.150 nan 0.000 0.444 168 Q N -0.256 119.652 119.800 0.180 0.000 2.096 168 Q HA -0.116 4.170 4.340 -0.090 0.000 0.204 168 Q C 2.203 178.431 176.000 0.380 0.000 0.982 168 Q CA 1.354 57.299 55.803 0.238 0.000 0.850 168 Q CB -0.592 28.302 28.738 0.261 0.000 0.901 168 Q HN 0.738 nan 8.270 nan 0.000 0.422 169 L N 0.453 121.819 121.223 0.238 0.000 2.046 169 L HA -0.193 4.094 4.340 -0.090 0.000 0.208 169 L C 2.315 179.191 176.870 0.010 0.000 1.077 169 L CA 1.251 56.082 54.840 -0.015 0.000 0.747 169 L CB -0.350 41.622 42.059 -0.144 0.000 0.896 169 L HN 0.241 nan 8.230 nan 0.000 0.432 170 E N 0.121 120.343 120.200 0.036 0.000 2.072 170 E HA -0.274 4.022 4.350 -0.090 0.000 0.191 170 E C 2.053 178.683 176.600 0.051 0.000 0.985 170 E CA 1.135 57.551 56.400 0.028 0.000 0.801 170 E CB -0.036 29.679 29.700 0.026 0.000 0.750 170 E HN 0.231 nan 8.360 nan 0.000 0.452 171 K N 1.168 121.615 120.400 0.078 0.000 2.160 171 K HA -0.168 4.098 4.320 -0.090 0.000 0.206 171 K C 1.501 178.154 176.600 0.087 0.000 1.047 171 K CA 1.630 57.961 56.287 0.074 0.000 0.930 171 K CB -0.073 32.474 32.500 0.077 0.000 0.720 171 K HN 0.107 nan 8.250 nan 0.000 0.450 172 A N -0.644 122.258 122.820 0.137 0.000 2.348 172 A HA 0.375 4.641 4.320 -0.090 0.000 0.224 172 A C 1.119 178.739 177.584 0.061 0.000 1.227 172 A CA 0.295 52.416 52.037 0.139 0.000 0.885 172 A CB -0.246 18.943 19.000 0.314 0.000 0.933 172 A HN 0.491 nan 8.150 nan 0.000 0.506 173 G N -0.218 108.600 108.800 0.030 0.000 2.305 173 G HA2 -0.212 3.694 3.960 -0.090 0.000 0.287 173 G HA3 -0.212 3.694 3.960 -0.090 0.000 0.287 173 G C 0.713 175.599 174.900 -0.024 0.000 1.036 173 G CA 0.979 46.081 45.100 0.003 0.000 0.887 173 G HN 1.581 nan 8.290 nan 0.000 0.505 174 V N -3.635 116.236 119.914 -0.073 0.000 3.477 174 V HA 0.452 4.518 4.120 -0.090 0.000 0.297 174 V C 1.689 177.691 176.094 -0.153 0.000 1.433 174 V CA 1.285 63.506 62.300 -0.131 0.000 1.052 174 V CB 0.534 32.208 31.823 -0.248 0.000 0.895 174 V HN 0.417 nan 8.190 nan 0.000 0.438 175 E N 0.691 120.821 120.200 -0.116 0.000 2.085 175 E HA -0.319 3.977 4.350 -0.090 0.000 0.194 175 E C 2.174 178.713 176.600 -0.101 0.000 0.994 175 E CA 1.839 58.163 56.400 -0.126 0.000 0.801 175 E CB -0.251 29.398 29.700 -0.085 0.000 0.743 175 E HN 0.772 nan 8.360 nan 0.000 0.453 176 H N 0.398 119.405 119.070 -0.105 0.000 2.389 176 H HA -0.090 4.414 4.556 -0.087 0.000 0.299 176 H C 2.127 177.402 175.328 -0.088 0.000 1.081 176 H CA 1.761 57.758 56.048 -0.085 0.000 1.345 176 H CB 0.140 29.867 29.762 -0.059 0.000 1.393 176 H HN 0.331 nan 8.280 nan 0.000 0.520 177 Q N 0.129 119.960 119.800 0.052 0.000 2.061 177 Q HA -0.154 4.132 4.340 -0.090 0.000 0.204 177 Q C 2.470 178.433 176.000 -0.061 0.000 0.984 177 Q CA 1.599 57.404 55.803 0.002 0.000 0.846 177 Q CB -0.073 28.644 28.738 -0.034 0.000 0.902 177 Q HN 0.340 nan 8.270 nan 0.000 0.421 178 L N 1.006 122.149 121.223 -0.133 0.000 2.012 178 L HA -0.197 4.089 4.340 -0.090 0.000 0.210 178 L C 2.480 179.228 176.870 -0.204 0.000 1.073 178 L CA 1.999 56.725 54.840 -0.190 0.000 0.748 178 L CB -0.623 41.273 42.059 -0.271 0.000 0.891 178 L HN 0.142 nan 8.230 nan 0.000 0.431 179 R N 0.416 120.782 120.500 -0.222 0.000 2.119 179 R HA -0.236 4.050 4.340 -0.090 0.000 0.246 179 R C 2.537 178.725 176.300 -0.188 0.000 1.146 179 R CA 2.322 58.271 56.100 -0.252 0.000 0.962 179 R CB -0.591 29.530 30.300 -0.298 0.000 0.863 179 R HN 0.645 nan 8.270 nan 0.000 0.442 180 R N -0.328 120.106 120.500 -0.109 0.000 2.161 180 R HA 0.020 4.306 4.340 -0.090 0.000 0.213 180 R C 1.627 177.926 176.300 -0.002 0.000 1.055 180 R CA 1.370 57.447 56.100 -0.039 0.000 0.996 180 R CB -0.200 30.113 30.300 0.020 0.000 0.901 180 R HN 0.313 nan 8.270 nan 0.000 0.456 181 E N 0.748 120.956 120.200 0.013 0.000 2.072 181 E HA -0.101 4.195 4.350 -0.090 0.000 0.191 181 E C 1.996 178.686 176.600 0.149 0.000 0.985 181 E CA 1.402 57.882 56.400 0.133 0.000 0.801 181 E CB 0.113 29.908 29.700 0.159 0.000 0.750 181 E HN 0.116 nan 8.360 nan 0.000 0.452 182 V N 1.413 121.312 119.914 -0.025 0.000 2.407 182 V HA -0.254 3.813 4.120 -0.090 0.000 0.248 182 V C 2.296 178.327 176.094 -0.106 0.000 1.055 182 V CA 1.925 64.152 62.300 -0.122 0.000 1.049 182 V CB -0.421 31.098 31.823 -0.507 0.000 0.662 182 V HN 0.218 nan 8.190 nan 0.000 0.455 183 E N 0.740 120.865 120.200 -0.125 0.000 2.031 183 E HA -0.201 4.095 4.350 -0.090 0.000 0.193 183 E C 1.963 178.444 176.600 -0.198 0.000 0.994 183 E CA 1.788 58.127 56.400 -0.102 0.000 0.800 183 E CB -0.382 29.287 29.700 -0.052 0.000 0.752 183 E HN 0.590 nan 8.360 nan 0.000 0.447 184 I N 0.447 120.972 120.570 -0.075 0.000 2.179 184 I HA -0.285 3.831 4.170 -0.090 0.000 0.242 184 I C 2.662 178.713 176.117 -0.111 0.000 1.088 184 I CA 1.223 62.484 61.300 -0.065 0.000 1.357 184 I CB -0.430 37.602 38.000 0.053 0.000 1.051 184 I HN 0.216 nan 8.210 nan 0.000 0.409 185 Q N 0.663 120.448 119.800 -0.024 0.000 2.135 185 Q HA -0.214 4.072 4.340 -0.090 0.000 0.204 185 Q C 2.387 178.397 176.000 0.018 0.000 0.981 185 Q CA 2.192 57.982 55.803 -0.022 0.000 0.856 185 Q CB -0.267 28.632 28.738 0.269 0.000 0.902 185 Q HN 0.633 nan 8.270 nan 0.000 0.425 186 S N -1.226 114.490 115.700 0.026 0.000 2.537 186 S HA -0.138 4.278 4.470 -0.090 0.000 0.240 186 S C 0.984 175.686 174.600 0.170 0.000 0.981 186 S CA 0.979 59.242 58.200 0.104 0.000 0.948 186 S CB -0.405 62.897 63.200 0.170 0.000 0.759 186 S HN 0.516 nan 8.310 nan 0.000 0.531 187 H N -0.415 118.703 119.070 0.080 0.000 2.755 187 H HA 0.448 4.950 4.556 -0.090 0.000 0.273 187 H C -0.218 175.140 175.328 0.050 0.000 1.055 187 H CA -0.606 55.479 56.048 0.061 0.000 1.191 187 H CB 0.426 30.215 29.762 0.045 0.000 1.536 187 H HN 0.282 nan 8.280 nan 0.000 0.529 188 L N 1.564 122.855 121.223 0.114 0.000 2.289 188 L HA 0.438 4.724 4.340 -0.090 0.000 0.285 188 L C -0.156 176.757 176.870 0.072 0.000 1.049 188 L CA -0.517 54.382 54.840 0.099 0.000 0.804 188 L CB 1.544 43.518 42.059 -0.143 0.000 1.195 188 L HN 0.038 nan 8.230 nan 0.000 0.428 189 R N 2.716 123.275 120.500 0.097 0.000 2.507 189 R HA 0.419 4.706 4.340 -0.090 0.000 0.298 189 R C -1.355 174.774 176.300 -0.286 0.000 1.087 189 R CA -0.393 55.683 56.100 -0.039 0.000 0.917 189 R CB 0.541 30.865 30.300 0.040 0.000 1.173 189 R HN 0.541 nan 8.270 nan 0.000 0.472 190 H N 4.729 123.561 119.070 -0.396 0.000 3.029 190 H HA 0.215 4.717 4.556 -0.089 0.000 0.358 190 H C -2.213 172.972 175.328 -0.238 0.000 1.129 190 H CA -1.823 53.938 56.048 -0.478 0.000 1.230 190 H CB 2.593 31.891 29.762 -0.773 0.000 1.827 190 H HN 0.350 nan 8.280 nan 0.000 0.530 191 P HA -0.117 nan 4.420 nan 0.000 0.218 191 P C 0.006 177.323 177.300 0.028 0.000 1.146 191 P CA 1.234 64.228 63.100 -0.176 0.000 0.813 191 P CB 0.431 31.979 31.700 -0.255 0.000 0.778 192 N N -0.791 118.099 118.700 0.316 0.000 2.238 192 N HA 0.250 4.936 4.740 -0.090 0.000 0.222 192 N C 0.004 175.566 175.510 0.087 0.000 1.133 192 N CA -0.154 53.005 53.050 0.181 0.000 0.854 192 N CB 0.230 38.819 38.487 0.170 0.000 1.041 192 N HN 0.174 nan 8.380 nan 0.000 0.510 193 I N 1.342 121.960 120.570 0.081 0.000 2.418 193 I HA 0.191 4.307 4.170 -0.090 0.000 0.287 193 I C -0.618 175.496 176.117 -0.005 0.000 1.008 193 I CA -1.124 60.198 61.300 0.036 0.000 1.104 193 I CB 1.825 39.826 38.000 0.003 0.000 1.264 193 I HN -0.041 nan 8.210 nan 0.000 0.438 194 L N 6.673 127.883 121.223 -0.021 0.000 2.601 194 L HA 0.017 4.303 4.340 -0.090 0.000 0.277 194 L C 0.570 177.404 176.870 -0.060 0.000 1.219 194 L CA 0.451 55.270 54.840 -0.035 0.000 0.915 194 L CB 0.054 42.095 42.059 -0.030 0.000 1.160 194 L HN 0.521 nan 8.230 nan 0.000 0.494 195 R N 4.266 124.707 120.500 -0.098 0.000 2.491 195 R HA 0.380 4.666 4.340 -0.090 0.000 0.283 195 R C -1.184 174.971 176.300 -0.242 0.000 1.072 195 R CA -0.205 55.765 56.100 -0.217 0.000 1.048 195 R CB 0.468 30.536 30.300 -0.387 0.000 0.983 195 R HN 0.588 nan 8.270 nan 0.000 0.450 196 L N 6.249 127.396 121.223 -0.126 0.000 2.301 196 L HA 0.304 4.590 4.340 -0.090 0.000 0.278 196 L C -0.747 176.143 176.870 0.034 0.000 1.022 196 L CA -0.091 54.779 54.840 0.051 0.000 0.854 196 L CB 0.793 43.007 42.059 0.258 0.000 1.226 196 L HN 0.753 nan 8.230 nan 0.000 0.429 197 Y N 3.915 124.354 120.300 0.232 0.000 2.395 197 Y HA 0.469 4.966 4.550 -0.089 0.000 0.293 197 Y C 1.568 177.618 175.900 0.250 0.000 1.123 197 Y CA 0.415 58.653 58.100 0.230 0.000 1.227 197 Y CB -0.056 38.544 38.460 0.234 0.000 1.012 197 Y HN 0.687 nan 8.280 nan 0.000 0.552 198 G N -1.660 107.345 108.800 0.341 0.000 2.315 198 G HA2 0.422 4.328 3.960 -0.090 0.000 0.294 198 G HA3 0.422 4.328 3.960 -0.090 0.000 0.294 198 G C -2.120 172.948 174.900 0.279 0.000 1.300 198 G CA -0.437 44.831 45.100 0.280 0.000 0.843 198 G HN 0.112 nan 8.290 nan 0.000 0.527 199 Y N -1.909 118.570 120.300 0.298 0.000 2.662 199 Y HA 0.806 5.303 4.550 -0.089 0.000 0.334 199 Y C -1.074 175.179 175.900 0.588 0.000 1.185 199 Y CA -1.843 56.447 58.100 0.316 0.000 1.074 199 Y CB 0.704 39.252 38.460 0.147 0.000 1.330 199 Y HN 1.579 nan 8.280 nan 0.000 0.458 200 F N -1.284 118.922 119.950 0.426 0.000 3.215 200 F HA 0.886 5.359 4.527 -0.089 0.000 0.326 200 F C -1.120 174.937 175.800 0.429 0.000 1.189 200 F CA -0.775 57.454 58.000 0.382 0.000 0.905 200 F CB 1.318 40.485 39.000 0.278 0.000 1.485 200 F HN 1.041 nan 8.300 nan 0.000 0.508 201 H N -1.387 117.923 119.070 0.399 0.000 2.902 201 H HA 0.650 5.152 4.556 -0.089 0.000 0.297 201 H C -2.339 173.150 175.328 0.267 0.000 1.406 201 H CA -0.515 55.633 56.048 0.166 0.000 1.134 201 H CB 1.660 31.450 29.762 0.048 0.000 1.833 201 H HN 0.786 nan 8.280 nan 0.000 0.527 202 D N -0.849 119.697 120.400 0.243 0.000 2.867 202 D HA 0.499 5.085 4.640 -0.090 0.000 0.308 202 D C 1.208 177.632 176.300 0.206 0.000 1.202 202 D CA -0.154 53.967 54.000 0.201 0.000 1.035 202 D CB 0.534 41.464 40.800 0.217 0.000 1.427 202 D HN 0.592 nan 8.370 nan 0.000 0.570 203 A N -0.678 122.225 122.820 0.138 0.000 1.892 203 A HA -0.076 4.190 4.320 -0.090 0.000 0.218 203 A C 1.832 179.450 177.584 0.057 0.000 1.188 203 A CA 3.222 55.319 52.037 0.099 0.000 0.631 203 A CB -1.335 17.710 19.000 0.075 0.000 0.822 203 A HN 0.847 nan 8.150 nan 0.000 0.447 204 T N -4.753 109.817 114.554 0.026 0.000 3.040 204 T HA 0.532 4.828 4.350 -0.090 0.000 0.266 204 T C 0.423 175.056 174.700 -0.111 0.000 1.005 204 T CA -0.375 61.717 62.100 -0.014 0.000 0.906 204 T CB 0.195 69.072 68.868 0.015 0.000 1.082 204 T HN 0.310 nan 8.240 nan 0.000 0.531 205 R N -0.034 120.348 120.500 -0.196 0.000 2.808 205 R HA 0.792 5.078 4.340 -0.090 0.000 0.272 205 R C -1.725 174.254 176.300 -0.536 0.000 0.995 205 R CA -0.679 55.135 56.100 -0.476 0.000 0.917 205 R CB 2.488 32.308 30.300 -0.800 0.000 1.217 205 R HN 0.070 nan 8.270 nan 0.000 0.471 206 V N 2.421 121.949 119.914 -0.644 0.000 2.487 206 V HA 0.454 4.520 4.120 -0.090 0.000 0.298 206 V C -1.328 174.324 176.094 -0.736 0.000 1.028 206 V CA -0.759 61.244 62.300 -0.495 0.000 0.860 206 V CB 1.327 32.970 31.823 -0.300 0.000 0.991 206 V HN 0.574 nan 8.190 nan 0.000 0.427 207 Y N 4.856 124.889 120.300 -0.445 0.000 2.352 207 Y HA 0.679 5.176 4.550 -0.089 0.000 0.339 207 Y C -0.015 175.659 175.900 -0.376 0.000 0.992 207 Y CA -0.853 56.883 58.100 -0.608 0.000 1.100 207 Y CB 1.533 39.172 38.460 -1.367 0.000 1.192 207 Y HN 0.384 nan 8.280 nan 0.000 0.458 208 L N 5.153 126.319 121.223 -0.095 0.000 2.333 208 L HA 0.534 4.820 4.340 -0.090 0.000 0.280 208 L C -0.641 176.240 176.870 0.018 0.000 1.004 208 L CA -0.690 54.147 54.840 -0.006 0.000 0.820 208 L CB 1.698 43.708 42.059 -0.082 0.000 1.247 208 L HN 0.578 nan 8.230 nan 0.000 0.416 209 I N 5.000 125.613 120.570 0.071 0.000 2.281 209 I HA 0.296 4.412 4.170 -0.090 0.000 0.293 209 I C -0.208 176.047 176.117 0.230 0.000 1.085 209 I CA -0.066 61.271 61.300 0.062 0.000 1.257 209 I CB 0.517 38.494 38.000 -0.037 0.000 1.430 209 I HN 0.401 nan 8.210 nan 0.000 0.489 210 L N 5.234 126.592 121.223 0.225 0.000 2.313 210 L HA 0.456 4.742 4.340 -0.090 0.000 0.268 210 L C 0.454 177.514 176.870 0.316 0.000 1.010 210 L CA -0.827 54.153 54.840 0.233 0.000 0.814 210 L CB 1.618 43.806 42.059 0.214 0.000 1.304 210 L HN 0.532 nan 8.230 nan 0.000 0.441 211 E N 0.694 121.008 120.200 0.189 0.000 2.398 211 E HA -0.038 4.258 4.350 -0.090 0.000 0.263 211 E C -1.555 175.204 176.600 0.265 0.000 1.046 211 E CA -0.345 56.236 56.400 0.301 0.000 0.908 211 E CB 0.722 30.487 29.700 0.109 0.000 0.963 211 E HN 0.411 nan 8.360 nan 0.000 0.431 212 Y N 3.257 123.628 120.300 0.118 0.000 2.367 212 Y HA 0.446 4.942 4.550 -0.090 0.000 0.342 212 Y C -0.872 175.055 175.900 0.044 0.000 0.979 212 Y CA -1.056 57.072 58.100 0.048 0.000 1.161 212 Y CB 0.902 39.353 38.460 -0.015 0.000 1.155 212 Y HN 0.493 nan 8.280 nan 0.000 0.503 213 A N 9.758 132.327 122.820 -0.418 0.000 2.341 213 A HA 0.407 4.673 4.320 -0.090 0.000 0.326 213 A C -1.879 175.270 177.584 -0.724 0.000 1.402 213 A CA -1.538 50.239 52.037 -0.433 0.000 0.957 213 A CB 0.115 19.007 19.000 -0.180 0.000 1.151 213 A HN 0.720 nan 8.150 nan 0.000 0.533 214 P HA -0.082 nan 4.420 nan 0.000 0.230 214 P C 0.617 177.793 177.300 -0.206 0.000 1.158 214 P CA 0.841 63.585 63.100 -0.593 0.000 0.769 214 P CB 0.259 31.755 31.700 -0.340 0.000 0.807 215 L N -1.359 119.762 121.223 -0.169 0.000 2.700 215 L HA 0.322 4.608 4.340 -0.090 0.000 0.234 215 L C 1.228 178.067 176.870 -0.052 0.000 1.156 215 L CA 0.093 54.884 54.840 -0.081 0.000 0.946 215 L CB -0.544 41.474 42.059 -0.068 0.000 1.216 215 L HN 0.090 nan 8.230 nan 0.000 0.493 216 G N 0.863 109.631 108.800 -0.054 0.000 2.698 216 G HA2 -0.276 3.630 3.960 -0.090 0.000 0.233 216 G HA3 -0.276 3.630 3.960 -0.090 0.000 0.233 216 G C 0.044 174.940 174.900 -0.007 0.000 1.352 216 G CA -0.202 44.891 45.100 -0.011 0.000 0.879 216 G HN 0.286 nan 8.290 nan 0.000 0.567 217 T N -2.463 112.109 114.554 0.031 0.000 2.913 217 T HA 0.568 4.864 4.350 -0.090 0.000 0.287 217 T C 1.583 176.325 174.700 0.071 0.000 1.008 217 T CA 0.274 62.406 62.100 0.053 0.000 1.067 217 T CB 1.678 70.610 68.868 0.107 0.000 0.996 217 T HN 1.341 nan 8.240 nan 0.000 0.513 218 V N 1.592 121.546 119.914 0.067 0.000 2.626 218 V HA -0.090 3.976 4.120 -0.090 0.000 0.252 218 V C 2.052 178.295 176.094 0.249 0.000 1.067 218 V CA 1.484 63.846 62.300 0.103 0.000 1.081 218 V CB -1.417 30.416 31.823 0.016 0.000 0.686 218 V HN 0.914 nan 8.190 nan 0.000 0.468 219 Y N 1.333 121.702 120.300 0.115 0.000 2.145 219 Y HA -0.183 4.313 4.550 -0.089 0.000 0.286 219 Y C 2.747 178.697 175.900 0.082 0.000 1.145 219 Y CA 1.610 59.772 58.100 0.104 0.000 1.148 219 Y CB -0.250 38.252 38.460 0.070 0.000 0.981 219 Y HN 0.033 nan 8.280 nan 0.000 0.507 220 R N 0.637 121.145 120.500 0.013 0.000 2.083 220 R HA -0.213 4.073 4.340 -0.090 0.000 0.237 220 R C 2.293 178.565 176.300 -0.047 0.000 1.137 220 R CA 1.781 57.842 56.100 -0.065 0.000 0.951 220 R CB -0.931 29.382 30.300 0.022 0.000 0.851 220 R HN 0.599 nan 8.270 nan 0.000 0.434 221 E N 0.399 120.633 120.200 0.056 0.000 2.085 221 E HA -0.197 4.099 4.350 -0.090 0.000 0.194 221 E C 1.947 178.664 176.600 0.196 0.000 0.994 221 E CA 1.008 57.490 56.400 0.137 0.000 0.801 221 E CB -0.077 29.735 29.700 0.187 0.000 0.743 221 E HN 0.082 nan 8.360 nan 0.000 0.453 222 L N 1.198 122.495 121.223 0.124 0.000 2.083 222 L HA -0.188 4.098 4.340 -0.090 0.000 0.209 222 L C 2.247 178.970 176.870 -0.245 0.000 1.083 222 L CA 1.712 56.402 54.840 -0.251 0.000 0.752 222 L CB -0.306 41.526 42.059 -0.377 0.000 0.899 222 L HN 0.162 nan 8.230 nan 0.000 0.433 223 Q N -0.655 118.974 119.800 -0.284 0.000 2.119 223 Q HA -0.214 4.072 4.340 -0.090 0.000 0.201 223 Q C 2.137 178.058 176.000 -0.131 0.000 0.972 223 Q CA 1.619 57.266 55.803 -0.259 0.000 0.847 223 Q CB -0.091 28.435 28.738 -0.353 0.000 0.903 223 Q HN 0.552 nan 8.270 nan 0.000 0.433 224 K N 0.330 120.681 120.400 -0.081 0.000 2.148 224 K HA -0.050 4.216 4.320 -0.090 0.000 0.204 224 K C 1.802 178.393 176.600 -0.015 0.000 1.050 224 K CA 0.800 57.067 56.287 -0.034 0.000 0.942 224 K CB 0.127 32.622 32.500 -0.008 0.000 0.724 224 K HN 0.171 nan 8.250 nan 0.000 0.446 225 L N -0.208 121.019 121.223 0.007 0.000 2.585 225 L HA 0.092 4.378 4.340 -0.090 0.000 0.226 225 L C 0.918 177.767 176.870 -0.035 0.000 1.113 225 L CA -0.037 54.819 54.840 0.027 0.000 0.876 225 L CB 0.184 42.337 42.059 0.158 0.000 1.072 225 L HN 0.105 nan 8.230 nan 0.000 0.468 226 S N -0.083 115.563 115.700 -0.090 0.000 1.539 226 S HA -0.254 4.162 4.470 -0.090 0.000 0.239 226 S C 0.280 174.781 174.600 -0.165 0.000 0.755 226 S CA 2.259 60.392 58.200 -0.110 0.000 1.322 226 S CB -0.518 62.636 63.200 -0.077 0.000 1.628 226 S HN 0.684 nan 8.310 nan 0.000 0.515 227 K N -0.339 119.963 120.400 -0.163 0.000 2.568 227 K HA 0.665 4.931 4.320 -0.090 0.000 0.273 227 K C -1.398 175.172 176.600 -0.050 0.000 0.951 227 K CA -0.981 55.181 56.287 -0.209 0.000 0.854 227 K CB 0.801 33.246 32.500 -0.092 0.000 1.424 227 K HN 0.067 nan 8.250 nan 0.000 0.427 228 F N 1.397 121.364 119.950 0.028 0.000 2.403 228 F HA 0.264 4.737 4.527 -0.090 0.000 0.326 228 F C 0.699 176.501 175.800 0.002 0.000 1.081 228 F CA -0.931 57.055 58.000 -0.023 0.000 1.041 228 F CB 0.752 39.706 39.000 -0.075 0.000 1.234 228 F HN 0.752 nan 8.300 nan 0.000 0.503 229 D N -0.564 119.937 120.400 0.167 0.000 2.447 229 D HA 0.132 4.718 4.640 -0.090 0.000 0.265 229 D C 0.618 176.989 176.300 0.118 0.000 1.250 229 D CA -0.309 53.747 54.000 0.093 0.000 1.046 229 D CB 0.486 41.293 40.800 0.011 0.000 1.095 229 D HN 0.606 nan 8.370 nan 0.000 0.555 230 E N -1.152 119.113 120.200 0.109 0.000 2.106 230 E HA -0.247 4.049 4.350 -0.090 0.000 0.192 230 E C 1.837 178.365 176.600 -0.121 0.000 0.984 230 E CA 0.839 57.308 56.400 0.115 0.000 0.806 230 E CB -0.087 29.690 29.700 0.127 0.000 0.750 230 E HN 0.611 nan 8.360 nan 0.000 0.458 231 Q N 1.109 120.817 119.800 -0.153 0.000 2.050 231 Q HA -0.232 4.054 4.340 -0.090 0.000 0.202 231 Q C 2.270 178.112 176.000 -0.263 0.000 0.980 231 Q CA 1.489 57.160 55.803 -0.221 0.000 0.840 231 Q CB 0.020 28.649 28.738 -0.182 0.000 0.898 231 Q HN -0.049 nan 8.270 nan 0.000 0.424 232 R N 0.071 120.393 120.500 -0.297 0.000 2.080 232 R HA -0.117 4.170 4.340 -0.090 0.000 0.236 232 R C 2.080 178.035 176.300 -0.576 0.000 1.137 232 R CA 2.602 58.359 56.100 -0.572 0.000 0.943 232 R CB -1.035 28.885 30.300 -0.635 0.000 0.846 232 R HN 0.288 nan 8.270 nan 0.000 0.431 233 T N 0.484 114.941 114.554 -0.161 0.000 2.622 233 T HA -0.149 4.147 4.350 -0.090 0.000 0.266 233 T C 1.825 176.635 174.700 0.184 0.000 1.047 233 T CA 1.841 64.057 62.100 0.193 0.000 1.159 233 T CB -0.739 68.422 68.868 0.487 0.000 0.863 233 T HN 0.467 nan 8.240 nan 0.000 0.422 234 A N 1.116 123.929 122.820 -0.012 0.000 1.940 234 A HA -0.159 4.107 4.320 -0.090 0.000 0.219 234 A C 2.543 180.097 177.584 -0.050 0.000 1.176 234 A CA 2.209 54.164 52.037 -0.136 0.000 0.631 234 A CB -1.241 17.414 19.000 -0.576 0.000 0.814 234 A HN 0.504 nan 8.150 nan 0.000 0.446 235 T N -1.318 113.168 114.554 -0.113 0.000 2.777 235 T HA -0.090 4.206 4.350 -0.090 0.000 0.266 235 T C 1.771 176.528 174.700 0.095 0.000 1.040 235 T CA 1.433 63.492 62.100 -0.067 0.000 1.141 235 T CB -0.378 68.389 68.868 -0.169 0.000 0.868 235 T HN 0.500 nan 8.240 nan 0.000 0.444 236 Y N 1.186 121.485 120.300 -0.002 0.000 2.181 236 Y HA 0.002 4.498 4.550 -0.090 0.000 0.288 236 Y C 2.396 178.381 175.900 0.141 0.000 1.146 236 Y CA -0.456 57.671 58.100 0.045 0.000 1.164 236 Y CB -0.798 37.672 38.460 0.018 0.000 0.982 236 Y HN 0.164 nan 8.280 nan 0.000 0.515 237 I N -0.617 120.167 120.570 0.358 0.000 2.286 237 I HA -0.256 3.860 4.170 -0.090 0.000 0.248 237 I C 2.148 178.363 176.117 0.163 0.000 1.115 237 I CA 1.500 62.956 61.300 0.261 0.000 1.392 237 I CB -1.612 36.548 38.000 0.266 0.000 1.065 237 I HN 0.170 nan 8.210 nan 0.000 0.418 238 T N 0.475 115.110 114.554 0.134 0.000 2.708 238 T HA -0.174 4.122 4.350 -0.090 0.000 0.266 238 T C 1.831 176.585 174.700 0.091 0.000 1.037 238 T CA 1.350 63.506 62.100 0.093 0.000 1.146 238 T CB -0.147 68.758 68.868 0.061 0.000 0.865 238 T HN 0.372 nan 8.240 nan 0.000 0.435 239 E N 0.597 120.862 120.200 0.109 0.000 2.058 239 E HA -0.088 4.208 4.350 -0.090 0.000 0.194 239 E C 2.226 178.860 176.600 0.057 0.000 0.997 239 E CA 0.957 57.417 56.400 0.100 0.000 0.801 239 E CB -0.279 29.489 29.700 0.114 0.000 0.746 239 E HN 0.389 nan 8.360 nan 0.000 0.450 240 L N 0.357 121.615 121.223 0.059 0.000 2.017 240 L HA -0.210 4.076 4.340 -0.090 0.000 0.208 240 L C 2.581 179.438 176.870 -0.023 0.000 1.073 240 L CA 1.133 55.976 54.840 0.005 0.000 0.745 240 L CB -0.479 41.602 42.059 0.035 0.000 0.894 240 L HN 0.170 nan 8.230 nan 0.000 0.432 241 A N -0.019 122.811 122.820 0.018 0.000 1.933 241 A HA -0.214 4.052 4.320 -0.090 0.000 0.218 241 A C 2.055 179.633 177.584 -0.010 0.000 1.175 241 A CA 1.888 53.930 52.037 0.009 0.000 0.628 241 A CB -0.561 18.469 19.000 0.050 0.000 0.814 241 A HN 0.445 nan 8.150 nan 0.000 0.444 242 N N 0.367 119.074 118.700 0.011 0.000 2.142 242 N HA -0.084 4.602 4.740 -0.090 0.000 0.186 242 N C 1.902 177.337 175.510 -0.125 0.000 1.023 242 N CA 1.526 54.595 53.050 0.031 0.000 0.852 242 N CB -0.544 38.021 38.487 0.130 0.000 0.998 242 N HN 0.469 nan 8.380 nan 0.000 0.424 243 A N 1.219 123.839 122.820 -0.334 0.000 1.898 243 A HA -0.020 4.246 4.320 -0.090 0.000 0.216 243 A C 2.385 179.831 177.584 -0.230 0.000 1.181 243 A CA 0.840 52.462 52.037 -0.693 0.000 0.620 243 A CB -0.716 17.993 19.000 -0.484 0.000 0.819 243 A HN 0.198 nan 8.150 nan 0.000 0.442 244 L N -0.768 120.374 121.223 -0.137 0.000 2.083 244 L HA -0.143 4.143 4.340 -0.090 0.000 0.209 244 L C 2.881 179.578 176.870 -0.288 0.000 1.083 244 L CA 1.428 56.176 54.840 -0.154 0.000 0.752 244 L CB -0.409 41.538 42.059 -0.187 0.000 0.899 244 L HN 0.479 nan 8.230 nan 0.000 0.433 245 S N -0.743 114.864 115.700 -0.155 0.000 2.383 245 S HA -0.243 4.173 4.470 -0.090 0.000 0.227 245 S C 2.061 176.678 174.600 0.029 0.000 1.026 245 S CA 1.156 59.315 58.200 -0.068 0.000 0.981 245 S CB -0.310 62.902 63.200 0.020 0.000 0.818 245 S HN 0.535 nan 8.310 nan 0.000 0.472 246 Y N 1.037 121.292 120.300 -0.075 0.000 2.242 246 Y HA -0.099 4.397 4.550 -0.090 0.000 0.291 246 Y C 2.395 178.284 175.900 -0.018 0.000 1.137 246 Y CA 1.290 59.383 58.100 -0.011 0.000 1.181 246 Y CB -0.984 37.499 38.460 0.037 0.000 0.989 246 Y HN 0.362 nan 8.280 nan 0.000 0.527 247 C N 0.383 119.699 119.300 0.027 0.000 2.440 247 C HA -0.122 4.284 4.460 -0.090 0.000 0.278 247 C C 2.525 177.545 174.990 0.050 0.000 1.295 247 C CA 1.402 60.387 59.018 -0.055 0.000 1.738 247 C CB -1.468 26.323 27.740 0.086 0.000 1.987 247 C HN 0.681 nan 8.230 nan 0.000 0.492 248 H N 0.403 119.474 119.070 0.003 0.000 2.457 248 H HA -0.113 4.389 4.556 -0.089 0.000 0.294 248 H C 2.340 177.646 175.328 -0.037 0.000 1.064 248 H CA 1.365 57.422 56.048 0.016 0.000 1.330 248 H CB 0.026 29.819 29.762 0.053 0.000 1.395 248 H HN 0.577 nan 8.280 nan 0.000 0.541 249 S N 0.377 116.096 115.700 0.032 0.000 2.603 249 S HA -0.007 4.409 4.470 -0.090 0.000 0.229 249 S C 1.259 175.794 174.600 -0.108 0.000 0.972 249 S CA 0.442 58.618 58.200 -0.039 0.000 0.935 249 S CB 0.171 63.332 63.200 -0.065 0.000 0.769 249 S HN 0.219 nan 8.310 nan 0.000 0.536 250 K N 0.821 121.137 120.400 -0.140 0.000 2.506 250 K HA 0.316 4.582 4.320 -0.090 0.000 0.204 250 K C -0.032 176.538 176.600 -0.051 0.000 1.045 250 K CA -0.296 55.906 56.287 -0.142 0.000 1.074 250 K CB 0.214 32.554 32.500 -0.266 0.000 0.842 250 K HN 0.331 nan 8.250 nan 0.000 0.514 251 R N 0.143 120.637 120.500 -0.010 0.000 3.758 251 R HA -0.134 4.152 4.340 -0.090 0.000 0.299 251 R C -0.470 175.859 176.300 0.049 0.000 1.182 251 R CA 0.427 56.536 56.100 0.014 0.000 0.809 251 R CB -2.038 28.265 30.300 0.005 0.000 1.249 251 R HN -0.082 nan 8.270 nan 0.000 0.497 252 V N 1.834 121.800 119.914 0.086 0.000 2.435 252 V HA 0.502 4.568 4.120 -0.090 0.000 0.290 252 V C 0.716 177.003 176.094 0.320 0.000 1.030 252 V CA -0.534 61.860 62.300 0.156 0.000 0.881 252 V CB 1.848 33.711 31.823 0.066 0.000 0.983 252 V HN 0.128 nan 8.190 nan 0.000 0.445 253 I N 3.181 123.951 120.570 0.332 0.000 2.863 253 I HA 0.572 4.688 4.170 -0.090 0.000 0.311 253 I C -0.604 175.796 176.117 0.471 0.000 1.026 253 I CA -0.867 60.663 61.300 0.382 0.000 1.077 253 I CB 1.903 40.006 38.000 0.171 0.000 1.262 253 I HN 0.643 nan 8.210 nan 0.000 0.461 254 H N 1.889 121.128 119.070 0.282 0.000 2.690 254 H HA 0.517 5.019 4.556 -0.089 0.000 0.368 254 H C -0.401 174.917 175.328 -0.015 0.000 1.150 254 H CA -0.768 55.291 56.048 0.017 0.000 1.174 254 H CB 1.637 31.310 29.762 -0.147 0.000 1.684 254 H HN 0.577 nan 8.280 nan 0.000 0.538 255 R N 2.140 122.351 120.500 -0.482 0.000 2.221 255 R HA 0.216 4.502 4.340 -0.090 0.000 0.157 255 R C -0.388 175.899 176.300 -0.021 0.000 0.876 255 R CA -0.567 55.417 56.100 -0.193 0.000 1.500 255 R CB -0.431 29.729 30.300 -0.233 0.000 1.353 255 R HN 0.677 nan 8.270 nan 0.000 0.598 256 D N 0.518 120.898 120.400 -0.034 0.000 2.368 256 D HA 0.118 4.705 4.640 -0.090 0.000 0.240 256 D C -0.094 176.257 176.300 0.084 0.000 1.169 256 D CA -0.001 54.026 54.000 0.044 0.000 0.906 256 D CB 0.958 41.762 40.800 0.007 0.000 1.187 256 D HN 0.370 nan 8.370 nan 0.000 0.435 257 I N -0.000 120.615 120.570 0.075 0.000 2.466 257 I HA 0.237 4.353 4.170 -0.090 0.000 0.289 257 I C 0.109 176.228 176.117 0.004 0.000 1.026 257 I CA -0.879 60.449 61.300 0.046 0.000 1.078 257 I CB 1.773 39.765 38.000 -0.014 0.000 1.249 257 I HN 0.077 nan 8.210 nan 0.000 0.429 258 K N 6.304 126.701 120.400 -0.005 0.000 2.156 258 K HA 0.415 4.681 4.320 -0.090 0.000 0.254 258 K C -2.002 174.601 176.600 0.005 0.000 0.950 258 K CA -1.635 54.636 56.287 -0.027 0.000 0.849 258 K CB 1.923 34.387 32.500 -0.060 0.000 1.100 258 K HN 0.141 nan 8.250 nan 0.000 0.434 259 P HA -0.171 nan 4.420 nan 0.000 0.218 259 P C 0.272 177.647 177.300 0.126 0.000 1.148 259 P CA 1.286 64.490 63.100 0.173 0.000 0.822 259 P CB 0.301 32.185 31.700 0.308 0.000 0.784 260 E N -1.000 119.194 120.200 -0.009 0.000 2.333 260 E HA -0.103 4.194 4.350 -0.090 0.000 0.198 260 E C 1.022 177.638 176.600 0.028 0.000 1.007 260 E CA 0.784 57.180 56.400 -0.006 0.000 0.845 260 E CB -0.688 28.931 29.700 -0.134 0.000 0.766 260 E HN 0.284 nan 8.360 nan 0.000 0.507 261 N N -0.046 118.665 118.700 0.018 0.000 2.235 261 N HA 0.110 4.796 4.740 -0.090 0.000 0.209 261 N C -0.622 174.892 175.510 0.006 0.000 1.122 261 N CA 0.133 53.195 53.050 0.019 0.000 0.845 261 N CB 0.642 39.135 38.487 0.011 0.000 1.004 261 N HN 0.131 nan 8.380 nan 0.000 0.499 262 L N 1.363 122.595 121.223 0.015 0.000 2.287 262 L HA 0.485 4.771 4.340 -0.090 0.000 0.287 262 L C -0.123 176.728 176.870 -0.031 0.000 1.022 262 L CA -0.477 54.351 54.840 -0.020 0.000 0.814 262 L CB 1.540 43.590 42.059 -0.015 0.000 1.217 262 L HN -0.225 nan 8.230 nan 0.000 0.420 263 L N 3.840 125.031 121.223 -0.053 0.000 2.332 263 L HA 0.603 4.889 4.340 -0.090 0.000 0.269 263 L C -0.511 176.298 176.870 -0.102 0.000 1.016 263 L CA -0.719 54.086 54.840 -0.058 0.000 0.809 263 L CB 2.009 44.044 42.059 -0.041 0.000 1.280 263 L HN 0.434 nan 8.230 nan 0.000 0.447 264 L N 0.607 121.768 121.223 -0.104 0.000 2.341 264 L HA 0.568 4.854 4.340 -0.090 0.000 0.278 264 L C 0.485 177.289 176.870 -0.109 0.000 1.005 264 L CA -0.490 54.282 54.840 -0.112 0.000 0.818 264 L CB 1.703 43.703 42.059 -0.097 0.000 1.259 264 L HN 0.642 nan 8.230 nan 0.000 0.418 265 G N 0.161 108.909 108.800 -0.087 0.000 2.580 265 G HA2 0.220 4.126 3.960 -0.090 0.000 0.278 265 G HA3 0.220 4.126 3.960 -0.090 0.000 0.278 265 G C 1.006 175.862 174.900 -0.073 0.000 1.212 265 G CA 0.193 45.243 45.100 -0.083 0.000 0.939 265 G HN 0.735 nan 8.290 nan 0.000 0.513 266 S N -0.910 114.752 115.700 -0.063 0.000 2.419 266 S HA -0.045 4.371 4.470 -0.090 0.000 0.235 266 S C 2.037 176.621 174.600 -0.027 0.000 1.019 266 S CA 1.493 59.668 58.200 -0.042 0.000 0.982 266 S CB -0.167 63.022 63.200 -0.018 0.000 0.789 266 S HN 1.047 nan 8.310 nan 0.000 0.490 267 A N 0.254 123.061 122.820 -0.022 0.000 2.307 267 A HA 0.613 4.880 4.320 -0.090 0.000 0.218 267 A C 1.650 179.223 177.584 -0.019 0.000 1.228 267 A CA 0.404 52.430 52.037 -0.018 0.000 0.857 267 A CB -0.986 18.006 19.000 -0.012 0.000 0.897 267 A HN 1.532 nan 8.150 nan 0.000 0.495 268 G N -0.674 108.113 108.800 -0.021 0.000 2.159 268 G HA2 -0.205 3.701 3.960 -0.090 0.000 0.256 268 G HA3 -0.205 3.701 3.960 -0.090 0.000 0.256 268 G C -0.111 174.808 174.900 0.033 0.000 0.977 268 G CA 0.215 45.312 45.100 -0.005 0.000 0.652 268 G HN 0.504 nan 8.290 nan 0.000 0.531 269 E N 0.444 120.648 120.200 0.007 0.000 2.373 269 E HA 0.381 4.678 4.350 -0.090 0.000 0.267 269 E C 1.175 177.749 176.600 -0.043 0.000 1.032 269 E CA -0.337 56.072 56.400 0.016 0.000 0.889 269 E CB 1.426 31.129 29.700 0.004 0.000 0.984 269 E HN 0.696 nan 8.360 nan 0.000 0.425 270 L N 0.848 122.018 121.223 -0.089 0.000 2.418 270 L HA 0.385 4.672 4.340 -0.090 0.000 0.265 270 L C -0.431 176.382 176.870 -0.095 0.000 1.143 270 L CA -0.519 54.203 54.840 -0.197 0.000 0.809 270 L CB 0.762 42.570 42.059 -0.419 0.000 1.124 270 L HN 0.162 nan 8.230 nan 0.000 0.456 271 K N 5.532 125.876 120.400 -0.093 0.000 2.545 271 K HA 0.459 4.725 4.320 -0.090 0.000 0.252 271 K C -0.810 175.757 176.600 -0.054 0.000 0.948 271 K CA -0.475 55.781 56.287 -0.051 0.000 0.827 271 K CB 2.218 34.693 32.500 -0.042 0.000 1.128 271 K HN 0.685 nan 8.250 nan 0.000 0.429 272 I N 2.262 122.805 120.570 -0.045 0.000 2.662 272 I HA -0.091 4.025 4.170 -0.090 0.000 0.285 272 I C 1.074 177.149 176.117 -0.070 0.000 1.161 272 I CA 0.411 61.668 61.300 -0.072 0.000 1.415 272 I CB 0.699 38.654 38.000 -0.074 0.000 1.385 272 I HN 0.722 nan 8.210 nan 0.000 0.552 273 A N 4.740 127.510 122.820 -0.082 0.000 2.508 273 A HA 0.143 4.409 4.320 -0.090 0.000 0.250 273 A C 0.347 177.877 177.584 -0.090 0.000 1.208 273 A CA -0.381 51.601 52.037 -0.092 0.000 0.960 273 A CB -0.218 18.784 19.000 0.003 0.000 1.099 273 A HN 0.769 nan 8.150 nan 0.000 0.542 274 D N -1.683 118.669 120.400 -0.080 0.000 2.414 274 D HA 0.327 4.913 4.640 -0.090 0.000 0.251 274 D C -0.235 175.989 176.300 -0.127 0.000 1.252 274 D CA -0.328 53.684 54.000 0.019 0.000 0.999 274 D CB 0.096 40.892 40.800 -0.008 0.000 1.093 274 D HN 0.014 nan 8.370 nan 0.000 0.515 275 F N -1.505 118.393 119.950 -0.088 0.000 2.805 275 F HA 0.379 4.852 4.527 -0.090 0.000 0.317 275 F C 1.532 177.160 175.800 -0.287 0.000 1.146 275 F CA -0.840 57.118 58.000 -0.070 0.000 1.265 275 F CB 0.703 39.733 39.000 0.051 0.000 0.992 275 F HN 0.516 nan 8.300 nan 0.000 0.511 276 G N 0.359 108.885 108.800 -0.457 0.000 2.990 276 G HA2 0.022 3.929 3.960 -0.090 0.000 0.256 276 G HA3 0.022 3.929 3.960 -0.090 0.000 0.256 276 G C -0.472 173.978 174.900 -0.750 0.000 0.798 276 G CA -0.119 44.607 45.100 -0.623 0.000 2.012 276 G HN 0.298 nan 8.290 nan 0.000 0.598 277 W N 0.053 121.324 121.300 -0.048 0.000 2.578 277 W HA 0.658 5.264 4.660 -0.090 0.000 0.353 277 W C 0.493 177.018 176.519 0.010 0.000 1.088 277 W CA -0.642 56.713 57.345 0.016 0.000 1.235 277 W CB 1.838 31.350 29.460 0.086 0.000 1.362 277 W HN 0.366 nan 8.180 nan 0.000 0.592 278 S N -0.843 115.039 115.700 0.303 0.000 2.615 278 S HA 0.753 5.169 4.470 -0.090 0.000 0.268 278 S C -1.413 173.278 174.600 0.152 0.000 1.146 278 S CA -1.041 57.260 58.200 0.167 0.000 0.818 278 S CB 0.937 64.191 63.200 0.090 0.000 1.111 278 S HN 0.282 nan 8.310 nan 0.000 0.465 293 L N 1.480 122.718 121.223 0.025 0.000 2.137 293 L HA -0.162 4.124 4.340 -0.090 0.000 0.213 293 L C 2.357 179.194 176.870 -0.054 0.000 1.085 293 L CA 2.090 56.926 54.840 -0.007 0.000 0.760 293 L CB -0.944 41.099 42.059 -0.026 0.000 0.893 293 L HN 0.646 nan 8.230 nan 0.000 0.434 294 D N -0.215 120.109 120.400 -0.127 0.000 2.149 294 D HA -0.245 4.342 4.640 -0.090 0.000 0.194 294 D C 1.632 177.617 176.300 -0.525 0.000 1.001 294 D CA 1.933 55.708 54.000 -0.374 0.000 0.849 294 D CB -0.160 40.296 40.800 -0.573 0.000 0.939 294 D HN 0.485 nan 8.370 nan 0.000 0.449 295 Y N 0.075 120.370 120.300 -0.009 0.000 2.457 295 Y HA 0.261 4.805 4.550 -0.009 0.000 0.263 295 Y C 0.955 176.850 175.900 -0.009 0.000 1.164 295 Y CA -0.271 57.824 58.100 -0.009 0.000 1.274 295 Y CB 0.165 38.620 38.460 -0.009 0.000 1.097 295 Y HN -0.191 nan 8.280 nan 0.000 0.523 296 L N 4.184 125.451 121.223 0.073 0.000 2.349 296 L HA 0.272 4.558 4.340 -0.090 0.000 0.275 296 L C -1.932 174.947 176.870 0.015 0.000 1.115 296 L CA -1.996 52.871 54.840 0.045 0.000 0.820 296 L CB 0.605 42.682 42.059 0.030 0.000 1.135 296 L HN -0.063 nan 8.230 nan 0.000 0.445 297 P HA 0.238 nan 4.420 nan 0.000 0.276 297 P C -2.400 174.900 177.300 0.001 0.000 1.261 297 P CA -1.598 61.505 63.100 0.005 0.000 0.800 297 P CB 0.496 32.201 31.700 0.008 0.000 1.066 298 P HA -0.214 nan 4.420 nan 0.000 0.214 298 P C 1.612 178.914 177.300 0.003 0.000 1.163 298 P CA 1.751 64.851 63.100 0.001 0.000 0.889 298 P CB -0.261 31.439 31.700 0.002 0.000 0.790 299 E N -0.444 119.757 120.200 0.002 0.000 2.219 299 E HA -0.214 4.082 4.350 -0.090 0.000 0.198 299 E C 1.777 178.373 176.600 -0.007 0.000 0.998 299 E CA 1.454 57.854 56.400 -0.001 0.000 0.818 299 E CB -1.103 28.598 29.700 0.001 0.000 0.741 299 E HN 0.327 nan 8.360 nan 0.000 0.477 300 M N 0.465 120.064 119.600 -0.003 0.000 2.501 300 M HA 0.153 4.579 4.480 -0.090 0.000 0.261 300 M C 2.387 178.684 176.300 -0.006 0.000 1.129 300 M CA 0.575 55.873 55.300 -0.004 0.000 1.126 300 M CB 0.123 32.725 32.600 0.003 0.000 1.359 300 M HN 0.187 nan 8.290 nan 0.000 0.471 301 I N -3.197 117.370 120.570 -0.004 0.000 3.265 301 I HA 0.066 4.182 4.170 -0.090 0.000 0.282 301 I C 1.296 177.411 176.117 -0.004 0.000 1.207 301 I CA 0.476 61.773 61.300 -0.005 0.000 1.449 301 I CB -0.495 37.502 38.000 -0.006 0.000 1.121 301 I HN 0.084 nan 8.210 nan 0.000 0.442 302 E N 2.235 122.436 120.200 0.001 0.000 2.333 302 E HA -0.144 4.152 4.350 -0.090 0.000 0.200 302 E C 2.167 178.763 176.600 -0.007 0.000 1.010 302 E CA 1.220 57.627 56.400 0.011 0.000 0.841 302 E CB -0.226 29.476 29.700 0.005 0.000 0.757 302 E HN 0.771 nan 8.360 nan 0.000 0.508 303 G N 1.996 110.782 108.800 -0.024 0.000 2.395 303 G HA2 -0.250 3.657 3.960 -0.090 0.000 0.214 303 G HA3 -0.250 3.657 3.960 -0.090 0.000 0.214 303 G C 1.496 176.382 174.900 -0.022 0.000 1.177 303 G CA 0.292 45.370 45.100 -0.036 0.000 0.794 303 G HN 0.225 nan 8.290 nan 0.000 0.532 304 R N 0.127 120.617 120.500 -0.017 0.000 2.328 304 R HA 0.253 4.539 4.340 -0.090 0.000 0.200 304 R C 0.821 177.109 176.300 -0.019 0.000 0.983 304 R CA 0.144 56.234 56.100 -0.017 0.000 1.062 304 R CB -0.583 29.707 30.300 -0.017 0.000 0.956 304 R HN 0.528 nan 8.270 nan 0.000 0.479 305 M N -2.304 117.290 119.600 -0.010 0.000 2.727 305 M HA 0.371 4.797 4.480 -0.090 0.000 0.300 305 M C -0.723 175.600 176.300 0.038 0.000 1.246 305 M CA -0.798 54.483 55.300 -0.031 0.000 0.835 305 M CB 1.393 33.964 32.600 -0.048 0.000 1.755 305 M HN -0.008 nan 8.290 nan 0.000 0.473 306 H N 0.793 119.853 119.070 -0.017 0.000 2.690 306 H HA -0.153 4.349 4.556 -0.090 0.000 0.309 306 H C -0.107 175.213 175.328 -0.013 0.000 1.138 306 H CA 1.160 57.201 56.048 -0.012 0.000 1.142 306 H CB -1.464 28.292 29.762 -0.009 0.000 1.410 306 H HN 0.829 nan 8.280 nan 0.000 0.409 307 D N 0.700 121.137 120.400 0.061 0.000 2.218 307 D HA -0.101 4.485 4.640 -0.090 0.000 0.204 307 D C 1.242 177.577 176.300 0.058 0.000 0.976 307 D CA 0.844 54.868 54.000 0.040 0.000 0.853 307 D CB 0.077 40.885 40.800 0.013 0.000 0.939 307 D HN 0.676 nan 8.370 nan 0.000 0.481 308 E N 0.301 120.527 120.200 0.043 0.000 2.416 308 E HA -0.012 4.284 4.350 -0.090 0.000 0.189 308 E C 1.141 177.814 176.600 0.122 0.000 1.091 308 E CA 0.202 56.616 56.400 0.024 0.000 0.889 308 E CB 0.336 29.957 29.700 -0.130 0.000 1.015 308 E HN -0.007 nan 8.360 nan 0.000 0.479 309 K N -0.369 120.107 120.400 0.127 0.000 2.450 309 K HA 0.113 4.379 4.320 -0.090 0.000 0.206 309 K C 1.613 178.288 176.600 0.125 0.000 1.148 309 K CA 0.095 56.458 56.287 0.127 0.000 1.014 309 K CB 0.680 33.233 32.500 0.087 0.000 0.966 309 K HN -0.014 nan 8.250 nan 0.000 0.566 310 V N 2.839 122.817 119.914 0.106 0.000 2.295 310 V HA -0.272 3.794 4.120 -0.090 0.000 0.246 310 V C 1.593 177.787 176.094 0.166 0.000 1.049 310 V CA 2.516 64.873 62.300 0.095 0.000 1.024 310 V CB -0.571 31.278 31.823 0.043 0.000 0.648 310 V HN 0.326 nan 8.190 nan 0.000 0.447 311 D N 0.479 120.982 120.400 0.172 0.000 2.182 311 D HA -0.208 4.378 4.640 -0.090 0.000 0.201 311 D C 1.943 178.325 176.300 0.137 0.000 0.986 311 D CA 1.190 55.287 54.000 0.161 0.000 0.847 311 D CB -0.666 40.232 40.800 0.163 0.000 0.942 311 D HN 0.403 nan 8.370 nan 0.000 0.467 312 L N -0.499 120.819 121.223 0.158 0.000 2.046 312 L HA -0.105 4.181 4.340 -0.090 0.000 0.208 312 L C 2.537 179.486 176.870 0.131 0.000 1.077 312 L CA 1.106 56.025 54.840 0.132 0.000 0.747 312 L CB -0.483 41.663 42.059 0.144 0.000 0.896 312 L HN 0.265 nan 8.230 nan 0.000 0.432 313 W N 0.645 121.940 121.300 -0.007 0.000 2.358 313 W HA -0.198 4.411 4.660 -0.086 0.000 0.303 313 W C 2.373 178.865 176.519 -0.046 0.000 1.208 313 W CA 1.734 59.058 57.345 -0.035 0.000 1.274 313 W CB -0.213 29.210 29.460 -0.063 0.000 1.138 313 W HN 0.106 nan 8.180 nan 0.000 0.515 314 S N 1.480 117.273 115.700 0.154 0.000 2.368 314 S HA -0.188 4.228 4.470 -0.090 0.000 0.225 314 S C 1.979 176.517 174.600 -0.104 0.000 1.030 314 S CA 1.613 59.829 58.200 0.027 0.000 0.999 314 S CB -0.649 62.599 63.200 0.080 0.000 0.844 314 S HN 0.259 nan 8.310 nan 0.000 0.459 315 L N 0.780 121.964 121.223 -0.065 0.000 2.046 315 L HA -0.108 4.179 4.340 -0.090 0.000 0.208 315 L C 2.770 179.543 176.870 -0.161 0.000 1.077 315 L CA 1.324 56.116 54.840 -0.080 0.000 0.747 315 L CB -1.218 40.833 42.059 -0.013 0.000 0.896 315 L HN 0.426 nan 8.230 nan 0.000 0.432 316 G N -0.451 108.217 108.800 -0.220 0.000 2.418 316 G HA2 -0.193 3.713 3.960 -0.090 0.000 0.217 316 G HA3 -0.193 3.713 3.960 -0.090 0.000 0.217 316 G C 1.589 176.248 174.900 -0.403 0.000 1.158 316 G CA 0.924 45.834 45.100 -0.315 0.000 0.771 316 G HN 0.204 nan 8.290 nan 0.000 0.545 317 V N 0.857 120.483 119.914 -0.480 0.000 2.358 317 V HA -0.074 3.993 4.120 -0.090 0.000 0.246 317 V C 2.901 178.793 176.094 -0.335 0.000 1.047 317 V CA 1.310 63.349 62.300 -0.434 0.000 1.035 317 V CB -0.403 31.211 31.823 -0.348 0.000 0.658 317 V HN 0.333 nan 8.190 nan 0.000 0.452 318 L N -0.665 120.331 121.223 -0.378 0.000 2.046 318 L HA -0.234 4.053 4.340 -0.090 0.000 0.208 318 L C 2.699 179.074 176.870 -0.826 0.000 1.077 318 L CA 1.685 56.115 54.840 -0.682 0.000 0.747 318 L CB -0.761 40.908 42.059 -0.650 0.000 0.896 318 L HN 0.468 nan 8.230 nan 0.000 0.432 319 C N -0.760 118.310 119.300 -0.384 0.000 2.429 319 C HA -0.255 4.152 4.460 -0.090 0.000 0.277 319 C C 2.861 177.807 174.990 -0.073 0.000 1.262 319 C CA 0.746 59.688 59.018 -0.127 0.000 1.733 319 C CB -0.648 27.058 27.740 -0.056 0.000 2.010 319 C HN 0.590 nan 8.230 nan 0.000 0.483 320 Y N 1.594 121.745 120.300 -0.248 0.000 2.114 320 Y HA -0.145 4.351 4.550 -0.089 0.000 0.284 320 Y C 2.460 178.277 175.900 -0.139 0.000 1.143 320 Y CA 2.469 60.449 58.100 -0.200 0.000 1.135 320 Y CB -0.745 37.496 38.460 -0.365 0.000 0.980 320 Y HN 0.499 nan 8.280 nan 0.000 0.499 321 E N -0.796 119.454 120.200 0.082 0.000 2.153 321 E HA -0.182 4.114 4.350 -0.090 0.000 0.194 321 E C 1.893 178.557 176.600 0.107 0.000 0.988 321 E CA 1.220 57.665 56.400 0.074 0.000 0.811 321 E CB -0.306 29.398 29.700 0.006 0.000 0.746 321 E HN 0.430 nan 8.360 nan 0.000 0.466 322 F N 0.767 120.737 119.950 0.032 0.000 2.134 322 F HA -0.104 4.369 4.527 -0.089 0.000 0.299 322 F C 2.121 177.919 175.800 -0.003 0.000 1.097 322 F CA 0.846 58.857 58.000 0.018 0.000 1.264 322 F CB -0.721 38.484 39.000 0.342 0.000 1.001 322 F HN 0.085 nan 8.300 nan 0.000 0.479 323 L N -1.282 120.081 121.223 0.234 0.000 2.179 323 L HA -0.088 4.198 4.340 -0.090 0.000 0.208 323 L C 2.116 179.087 176.870 0.168 0.000 1.096 323 L CA 0.498 55.447 54.840 0.181 0.000 0.779 323 L CB -0.490 41.631 42.059 0.104 0.000 0.922 323 L HN -0.078 nan 8.230 nan 0.000 0.443 324 V N -1.020 118.895 119.914 0.002 0.000 2.949 324 V HA 0.238 4.305 4.120 -0.090 0.000 0.245 324 V C 1.679 177.826 176.094 0.088 0.000 1.086 324 V CA 1.183 63.514 62.300 0.051 0.000 1.097 324 V CB 0.276 31.905 31.823 -0.324 0.000 0.762 324 V HN 0.618 nan 8.190 nan 0.000 0.470 325 G N 1.068 109.884 108.800 0.028 0.000 2.218 325 G HA2 -0.193 3.713 3.960 -0.090 0.000 0.216 325 G HA3 -0.193 3.713 3.960 -0.090 0.000 0.216 325 G C 0.205 175.129 174.900 0.039 0.000 0.994 325 G CA 0.221 45.319 45.100 -0.003 0.000 0.637 325 G HN 0.688 nan 8.290 nan 0.000 0.505 326 K N -0.481 119.972 120.400 0.089 0.000 2.532 326 K HA 0.653 4.919 4.320 -0.090 0.000 0.265 326 K C -3.531 173.141 176.600 0.121 0.000 0.948 326 K CA -2.213 54.131 56.287 0.096 0.000 0.842 326 K CB 2.708 35.255 32.500 0.079 0.000 1.392 326 K HN -0.029 nan 8.250 nan 0.000 0.436 327 P HA 0.025 nan 4.420 nan 0.000 0.267 327 P C -1.923 175.163 177.300 -0.356 0.000 1.200 327 P CA -1.045 61.981 63.100 -0.124 0.000 0.772 327 P CB 0.292 31.938 31.700 -0.090 0.000 0.855 328 P HA -0.078 nan 4.420 nan 0.000 0.223 328 P C 0.260 176.865 177.300 -1.159 0.000 1.151 328 P CA 1.532 63.672 63.100 -1.599 0.000 0.787 328 P CB -0.009 30.120 31.700 -2.617 0.000 0.788 329 F N -0.219 119.557 119.950 -0.290 0.000 2.654 329 F HA 0.300 4.774 4.527 -0.088 0.000 0.303 329 F C 1.039 176.783 175.800 -0.093 0.000 1.099 329 F CA -1.141 56.779 58.000 -0.133 0.000 1.270 329 F CB -0.470 38.481 39.000 -0.081 0.000 1.024 329 F HN -0.124 nan 8.300 nan 0.000 0.548 330 E N 1.990 122.170 120.200 -0.033 0.000 2.480 330 E HA 0.389 4.686 4.350 -0.090 0.000 0.258 330 E C -0.206 176.400 176.600 0.010 0.000 0.984 330 E CA -0.002 56.389 56.400 -0.014 0.000 0.930 330 E CB 0.599 30.283 29.700 -0.026 0.000 0.936 330 E HN 0.311 nan 8.360 nan 0.000 0.466 331 A N 4.317 127.148 122.820 0.018 0.000 2.524 331 A HA 0.319 4.585 4.320 -0.090 0.000 0.286 331 A C 0.360 177.963 177.584 0.033 0.000 1.203 331 A CA -0.713 51.345 52.037 0.036 0.000 0.736 331 A CB 1.100 20.137 19.000 0.062 0.000 1.322 331 A HN 0.775 nan 8.150 nan 0.000 0.424 332 N N -0.005 118.724 118.700 0.047 0.000 2.188 332 N HA -0.040 4.646 4.740 -0.090 0.000 0.184 332 N C 0.716 176.274 175.510 0.081 0.000 1.018 332 N CA 1.942 55.025 53.050 0.054 0.000 0.858 332 N CB -0.169 38.349 38.487 0.052 0.000 0.989 332 N HN 0.889 nan 8.380 nan 0.000 0.426 333 T N -3.341 111.278 114.554 0.107 0.000 2.916 333 T HA 0.345 4.641 4.350 -0.090 0.000 0.292 333 T C 0.827 175.671 174.700 0.241 0.000 1.064 333 T CA -0.766 61.449 62.100 0.191 0.000 1.011 333 T CB 1.025 69.993 68.868 0.166 0.000 1.152 333 T HN -0.111 nan 8.240 nan 0.000 0.510 334 Y N 0.932 121.300 120.300 0.114 0.000 2.081 334 Y HA -0.162 4.334 4.550 -0.090 0.000 0.280 334 Y C 2.932 179.046 175.900 0.356 0.000 1.163 334 Y CA 1.990 60.223 58.100 0.221 0.000 1.135 334 Y CB -1.094 37.508 38.460 0.235 0.000 0.970 334 Y HN 0.606 nan 8.280 nan 0.000 0.498 335 Q N 0.244 120.257 119.800 0.355 0.000 2.045 335 Q HA -0.214 4.072 4.340 -0.090 0.000 0.206 335 Q C 2.150 178.279 176.000 0.215 0.000 0.991 335 Q CA 2.118 58.035 55.803 0.189 0.000 0.851 335 Q CB -0.513 28.259 28.738 0.057 0.000 0.911 335 Q HN 0.558 nan 8.270 nan 0.000 0.418 336 E N -0.600 119.699 120.200 0.165 0.000 2.097 336 E HA -0.187 4.109 4.350 -0.090 0.000 0.196 336 E C 1.988 178.671 176.600 0.139 0.000 1.000 336 E CA 1.602 58.078 56.400 0.126 0.000 0.804 336 E CB -0.149 29.609 29.700 0.098 0.000 0.740 336 E HN 0.336 nan 8.360 nan 0.000 0.454 337 T N 0.141 114.782 114.554 0.144 0.000 2.746 337 T HA -0.158 4.138 4.350 -0.090 0.000 0.267 337 T C 1.395 176.131 174.700 0.060 0.000 1.039 337 T CA 1.123 63.271 62.100 0.081 0.000 1.142 337 T CB -0.371 68.487 68.868 -0.016 0.000 0.866 337 T HN 0.189 nan 8.240 nan 0.000 0.444 338 Y N 1.782 122.086 120.300 0.007 0.000 2.030 338 Y HA -0.170 4.326 4.550 -0.090 0.000 0.274 338 Y C 2.512 178.391 175.900 -0.036 0.000 1.153 338 Y CA 1.353 59.440 58.100 -0.022 0.000 1.115 338 Y CB -0.348 38.112 38.460 -0.001 0.000 0.969 338 Y HN 0.126 nan 8.280 nan 0.000 0.488 339 K N -0.254 120.253 120.400 0.178 0.000 2.074 339 K HA -0.227 4.040 4.320 -0.090 0.000 0.209 339 K C 2.129 178.767 176.600 0.063 0.000 1.048 339 K CA 1.593 57.938 56.287 0.096 0.000 0.926 339 K CB -0.234 32.316 32.500 0.084 0.000 0.713 339 K HN 0.240 nan 8.250 nan 0.000 0.444 340 R N 0.691 121.242 120.500 0.085 0.000 2.081 340 R HA -0.078 4.208 4.340 -0.090 0.000 0.235 340 R C 2.355 178.636 176.300 -0.031 0.000 1.131 340 R CA 1.238 57.422 56.100 0.140 0.000 0.960 340 R CB -0.573 29.884 30.300 0.262 0.000 0.856 340 R HN 0.291 nan 8.270 nan 0.000 0.436 341 I N 0.172 120.582 120.570 -0.268 0.000 2.163 341 I HA -0.256 3.861 4.170 -0.090 0.000 0.240 341 I C 2.678 178.564 176.117 -0.384 0.000 1.081 341 I CA 1.214 62.111 61.300 -0.672 0.000 1.353 341 I CB -0.413 37.297 38.000 -0.484 0.000 1.054 341 I HN 0.116 nan 8.210 nan 0.000 0.407 342 S N 0.743 116.330 115.700 -0.188 0.000 2.370 342 S HA -0.170 4.246 4.470 -0.090 0.000 0.226 342 S C 2.034 176.682 174.600 0.081 0.000 1.033 342 S CA 1.470 59.635 58.200 -0.058 0.000 1.011 342 S CB -0.190 63.019 63.200 0.015 0.000 0.852 342 S HN 0.336 nan 8.310 nan 0.000 0.457 343 R N 0.172 120.704 120.500 0.054 0.000 2.310 343 R HA 0.200 4.486 4.340 -0.090 0.000 0.202 343 R C 0.367 176.747 176.300 0.134 0.000 0.933 343 R CA 0.433 56.585 56.100 0.087 0.000 1.054 343 R CB 0.028 30.365 30.300 0.062 0.000 0.985 343 R HN 0.257 nan 8.270 nan 0.000 0.489 344 V N 2.695 122.688 119.914 0.130 0.000 5.949 344 V HA -0.261 3.805 4.120 -0.090 0.000 0.287 344 V C -0.165 176.175 176.094 0.410 0.000 0.603 344 V CA 1.670 64.148 62.300 0.298 0.000 0.608 344 V CB -2.143 29.899 31.823 0.366 0.000 0.259 344 V HN 0.553 nan 8.190 nan 0.000 0.742 345 E N 1.907 122.359 120.200 0.418 0.000 2.129 345 E HA 0.758 5.054 4.350 -0.090 0.000 0.268 345 E C -0.514 176.246 176.600 0.266 0.000 0.900 345 E CA -0.844 55.682 56.400 0.211 0.000 0.755 345 E CB 1.890 31.648 29.700 0.097 0.000 1.117 345 E HN 0.704 nan 8.360 nan 0.000 0.410 346 F N -0.456 119.451 119.950 -0.072 0.000 2.713 346 F HA 0.687 5.160 4.527 -0.090 0.000 0.311 346 F C -1.319 174.276 175.800 -0.341 0.000 1.141 346 F CA -0.819 56.980 58.000 -0.334 0.000 0.939 346 F CB 1.536 40.055 39.000 -0.801 0.000 1.325 346 F HN 0.388 nan 8.300 nan 0.000 0.453 347 T N -1.114 113.314 114.554 -0.210 0.000 2.906 347 T HA 0.737 5.034 4.350 -0.090 0.000 0.295 347 T C -1.386 173.267 174.700 -0.079 0.000 1.075 347 T CA -0.640 61.321 62.100 -0.231 0.000 1.005 347 T CB 1.828 70.626 68.868 -0.116 0.000 1.136 347 T HN 0.497 nan 8.240 nan 0.000 0.498 348 F N 1.645 121.630 119.950 0.060 0.000 2.408 348 F HA 0.558 5.031 4.527 -0.089 0.000 0.344 348 F C -1.971 173.715 175.800 -0.191 0.000 1.112 348 F CA -2.108 55.867 58.000 -0.042 0.000 1.096 348 F CB 0.654 39.599 39.000 -0.092 0.000 1.129 348 F HN 0.393 nan 8.300 nan 0.000 0.486 349 P HA 0.072 nan 4.420 nan 0.000 0.272 349 P C 0.340 177.433 177.300 -0.345 0.000 1.240 349 P CA -0.123 62.784 63.100 -0.322 0.000 0.791 349 P CB 0.757 32.050 31.700 -0.678 0.000 0.978 350 D N 0.053 120.350 120.400 -0.172 0.000 2.182 350 D HA -0.140 4.447 4.640 -0.090 0.000 0.201 350 D C 1.507 177.761 176.300 -0.076 0.000 0.986 350 D CA 1.288 55.240 54.000 -0.080 0.000 0.847 350 D CB -0.410 40.401 40.800 0.018 0.000 0.942 350 D HN 0.474 nan 8.370 nan 0.000 0.467 351 F N -0.082 119.859 119.950 -0.015 0.000 2.604 351 F HA 0.077 4.550 4.527 -0.090 0.000 0.298 351 F C 0.714 176.486 175.800 -0.048 0.000 1.131 351 F CA -0.201 57.785 58.000 -0.024 0.000 1.457 351 F CB -0.950 38.040 39.000 -0.018 0.000 1.095 351 F HN -0.341 nan 8.300 nan 0.000 0.574 352 V N 3.411 123.098 119.914 -0.379 0.000 2.446 352 V HA 0.092 4.158 4.120 -0.090 0.000 0.276 352 V C 1.042 176.991 176.094 -0.243 0.000 1.030 352 V CA -0.175 61.944 62.300 -0.301 0.000 1.033 352 V CB -0.109 31.421 31.823 -0.489 0.000 0.993 352 V HN 0.533 nan 8.190 nan 0.000 0.477 353 T N 2.155 116.626 114.554 -0.139 0.000 2.734 353 T HA 0.110 4.406 4.350 -0.090 0.000 0.314 353 T C 1.104 175.654 174.700 -0.249 0.000 1.057 353 T CA -0.132 61.902 62.100 -0.110 0.000 1.047 353 T CB 0.701 69.593 68.868 0.041 0.000 0.991 353 T HN 0.726 nan 8.240 nan 0.000 0.540 354 E N 0.990 121.095 120.200 -0.158 0.000 2.106 354 E HA -0.035 4.261 4.350 -0.090 0.000 0.192 354 E C 2.396 178.871 176.600 -0.208 0.000 0.984 354 E CA 1.001 57.291 56.400 -0.184 0.000 0.806 354 E CB -0.873 28.780 29.700 -0.078 0.000 0.750 354 E HN 0.888 nan 8.360 nan 0.000 0.458 355 G N 1.993 110.725 108.800 -0.113 0.000 2.476 355 G HA2 -0.294 3.612 3.960 -0.090 0.000 0.218 355 G HA3 -0.294 3.612 3.960 -0.090 0.000 0.218 355 G C 1.801 176.310 174.900 -0.651 0.000 1.164 355 G CA 1.317 46.380 45.100 -0.062 0.000 0.768 355 G HN 0.379 nan 8.290 nan 0.000 0.560 356 A N 0.543 122.622 122.820 -1.236 0.000 1.930 356 A HA 0.056 4.322 4.320 -0.090 0.000 0.217 356 A C 2.455 179.525 177.584 -0.857 0.000 1.175 356 A CA 1.481 52.617 52.037 -1.501 0.000 0.627 356 A CB -0.315 17.869 19.000 -1.360 0.000 0.815 356 A HN 0.375 nan 8.150 nan 0.000 0.443 357 R N -0.355 119.660 120.500 -0.808 0.000 2.081 357 R HA -0.124 4.162 4.340 -0.090 0.000 0.235 357 R C 1.977 178.092 176.300 -0.309 0.000 1.131 357 R CA 1.316 56.862 56.100 -0.923 0.000 0.960 357 R CB -0.457 29.240 30.300 -1.004 0.000 0.856 357 R HN 0.630 nan 8.270 nan 0.000 0.436 358 D N 1.086 121.351 120.400 -0.225 0.000 2.092 358 D HA -0.183 4.403 4.640 -0.090 0.000 0.193 358 D C 1.901 178.206 176.300 0.008 0.000 0.994 358 D CA 1.192 55.182 54.000 -0.016 0.000 0.828 358 D CB 0.076 40.938 40.800 0.103 0.000 0.963 358 D HN 0.042 nan 8.370 nan 0.000 0.450 359 L N 1.050 122.163 121.223 -0.183 0.000 2.017 359 L HA -0.105 4.181 4.340 -0.090 0.000 0.208 359 L C 2.436 179.229 176.870 -0.129 0.000 1.073 359 L CA 1.380 56.057 54.840 -0.271 0.000 0.745 359 L CB -0.651 41.028 42.059 -0.634 0.000 0.894 359 L HN 0.109 nan 8.230 nan 0.000 0.432 360 I N -1.115 119.375 120.570 -0.135 0.000 2.286 360 I HA -0.266 3.850 4.170 -0.090 0.000 0.248 360 I C 2.282 178.442 176.117 0.072 0.000 1.115 360 I CA 1.304 62.586 61.300 -0.031 0.000 1.392 360 I CB -0.410 37.653 38.000 0.106 0.000 1.065 360 I HN 0.215 nan 8.210 nan 0.000 0.418 361 S N 0.368 116.199 115.700 0.218 0.000 2.402 361 S HA -0.067 4.349 4.470 -0.090 0.000 0.229 361 S C 2.042 176.741 174.600 0.164 0.000 1.021 361 S CA 0.825 59.191 58.200 0.277 0.000 0.974 361 S CB -0.168 63.212 63.200 0.300 0.000 0.800 361 S HN 0.343 nan 8.310 nan 0.000 0.484 362 R N 0.963 121.531 120.500 0.115 0.000 2.092 362 R HA 0.121 4.407 4.340 -0.090 0.000 0.231 362 R C 2.088 178.443 176.300 0.092 0.000 1.119 362 R CA 0.773 56.938 56.100 0.108 0.000 0.970 362 R CB -0.758 29.612 30.300 0.117 0.000 0.864 362 R HN 0.415 nan 8.270 nan 0.000 0.440 363 L N 0.413 121.662 121.223 0.044 0.000 2.131 363 L HA 0.019 4.305 4.340 -0.090 0.000 0.206 363 L C 1.292 178.158 176.870 -0.007 0.000 1.087 363 L CA 0.536 55.384 54.840 0.014 0.000 0.767 363 L CB -0.106 41.918 42.059 -0.058 0.000 0.917 363 L HN 0.008 nan 8.230 nan 0.000 0.441 364 L N 1.304 122.471 121.223 -0.093 0.000 2.583 364 L HA 0.145 4.431 4.340 -0.090 0.000 0.239 364 L C -0.123 176.914 176.870 0.279 0.000 1.347 364 L CA 0.135 54.852 54.840 -0.205 0.000 1.246 364 L CB -0.466 41.295 42.059 -0.497 0.000 1.496 364 L HN 0.100 nan 8.230 nan 0.000 0.413 365 K N -0.685 119.941 120.400 0.377 0.000 2.207 365 K HA 0.199 4.465 4.320 -0.090 0.000 0.255 365 K C 0.820 177.621 176.600 0.336 0.000 0.941 365 K CA -0.794 55.694 56.287 0.336 0.000 0.825 365 K CB 1.884 34.507 32.500 0.205 0.000 1.119 365 K HN 0.099 nan 8.250 nan 0.000 0.430 366 H N 2.217 121.385 119.070 0.164 0.000 2.387 366 H HA -0.073 4.429 4.556 -0.091 0.000 0.299 366 H C -0.286 175.007 175.328 -0.058 0.000 1.099 366 H CA 1.323 57.372 56.048 0.002 0.000 1.315 366 H CB 0.491 30.245 29.762 -0.013 0.000 1.380 366 H HN 0.510 nan 8.280 nan 0.000 0.513 367 N N 2.306 121.104 118.700 0.163 0.000 2.401 367 N HA 0.044 4.730 4.740 -0.090 0.000 0.255 367 N C -2.085 173.395 175.510 -0.051 0.000 1.110 367 N CA -1.347 51.731 53.050 0.047 0.000 0.949 367 N CB 1.125 39.632 38.487 0.033 0.000 1.110 367 N HN 0.174 nan 8.380 nan 0.000 0.490 368 P HA -0.151 nan 4.420 nan 0.000 0.219 368 P C 1.339 178.480 177.300 -0.266 0.000 1.146 368 P CA 1.278 64.248 63.100 -0.216 0.000 0.808 368 P CB 0.243 31.769 31.700 -0.290 0.000 0.779 369 S N -1.774 113.705 115.700 -0.369 0.000 2.461 369 S HA -0.084 4.332 4.470 -0.090 0.000 0.228 369 S C 1.829 176.406 174.600 -0.037 0.000 1.005 369 S CA 0.591 58.676 58.200 -0.193 0.000 0.942 369 S CB -0.803 62.315 63.200 -0.136 0.000 0.776 369 S HN 0.072 nan 8.310 nan 0.000 0.514 370 Q N 1.118 120.908 119.800 -0.017 0.000 2.378 370 Q HA 0.211 4.497 4.340 -0.090 0.000 0.205 370 Q C 0.377 176.414 176.000 0.061 0.000 0.954 370 Q CA 0.416 56.240 55.803 0.035 0.000 0.901 370 Q CB -0.113 28.657 28.738 0.053 0.000 0.981 370 Q HN 0.635 nan 8.270 nan 0.000 0.483 371 R N 2.120 122.657 120.500 0.063 0.000 2.491 371 R HA 0.155 4.441 4.340 -0.090 0.000 0.283 371 R C -2.000 174.353 176.300 0.088 0.000 1.072 371 R CA -1.351 54.804 56.100 0.091 0.000 1.048 371 R CB -0.097 30.269 30.300 0.111 0.000 0.983 371 R HN 0.044 nan 8.270 nan 0.000 0.450 372 P HA -0.053 nan 4.420 nan 0.000 0.272 372 P C -0.431 176.933 177.300 0.107 0.000 1.248 372 P CA 0.077 63.236 63.100 0.100 0.000 0.799 372 P CB 0.590 32.356 31.700 0.111 0.000 0.997 373 M N 0.330 119.994 119.600 0.106 0.000 2.359 373 M HA 0.190 4.616 4.480 -0.090 0.000 0.322 373 M C 1.875 178.246 176.300 0.119 0.000 1.166 373 M CA -0.691 54.679 55.300 0.117 0.000 1.067 373 M CB 0.302 32.965 32.600 0.105 0.000 1.523 373 M HN 0.276 nan 8.290 nan 0.000 0.467 374 L N 0.653 121.953 121.223 0.129 0.000 2.081 374 L HA -0.232 4.054 4.340 -0.090 0.000 0.212 374 L C 2.478 179.405 176.870 0.095 0.000 1.080 374 L CA 1.447 56.347 54.840 0.101 0.000 0.754 374 L CB -0.676 41.427 42.059 0.072 0.000 0.893 374 L HN 0.739 nan 8.230 nan 0.000 0.433 375 R N 0.608 121.166 120.500 0.097 0.000 2.091 375 R HA -0.203 4.084 4.340 -0.090 0.000 0.238 375 R C 2.088 178.445 176.300 0.094 0.000 1.136 375 R CA 1.758 57.911 56.100 0.088 0.000 0.959 375 R CB -0.095 30.254 30.300 0.081 0.000 0.856 375 R HN 0.433 nan 8.270 nan 0.000 0.437 376 E N -0.383 119.878 120.200 0.101 0.000 2.150 376 E HA -0.144 4.152 4.350 -0.090 0.000 0.193 376 E C 1.973 178.666 176.600 0.156 0.000 0.985 376 E CA 1.308 57.776 56.400 0.113 0.000 0.814 376 E CB 0.124 29.890 29.700 0.110 0.000 0.752 376 E HN 0.188 nan 8.360 nan 0.000 0.466 377 V N 1.414 121.415 119.914 0.146 0.000 2.307 377 V HA -0.231 3.835 4.120 -0.090 0.000 0.245 377 V C 2.261 178.454 176.094 0.164 0.000 1.045 377 V CA 1.383 63.779 62.300 0.160 0.000 1.024 377 V CB -0.373 31.519 31.823 0.116 0.000 0.651 377 V HN 0.275 nan 8.190 nan 0.000 0.449 378 L N -0.237 121.060 121.223 0.123 0.000 2.265 378 L HA -0.161 4.125 4.340 -0.090 0.000 0.215 378 L C 2.217 179.152 176.870 0.108 0.000 1.117 378 L CA 1.473 56.377 54.840 0.106 0.000 0.782 378 L CB -0.435 41.674 42.059 0.084 0.000 0.914 378 L HN 0.448 nan 8.230 nan 0.000 0.441 379 E N -2.268 118.004 120.200 0.119 0.000 2.476 379 E HA -0.004 4.292 4.350 -0.090 0.000 0.199 379 E C 0.429 177.102 176.600 0.122 0.000 1.021 379 E CA -0.263 56.196 56.400 0.097 0.000 0.907 379 E CB 0.232 29.973 29.700 0.069 0.000 0.974 379 E HN 0.306 nan 8.360 nan 0.000 0.489 380 H N 2.047 121.169 119.070 0.087 0.000 3.034 380 H HA -0.015 4.487 4.556 -0.090 0.000 0.324 380 H C -1.791 173.607 175.328 0.116 0.000 1.015 380 H CA -1.292 54.822 56.048 0.111 0.000 1.429 380 H CB 1.141 30.992 29.762 0.148 0.000 1.429 380 H HN -0.123 nan 8.280 nan 0.000 0.585 381 P HA -0.211 nan 4.420 nan 0.000 0.217 381 P C 1.431 178.910 177.300 0.298 0.000 1.158 381 P CA 1.723 64.896 63.100 0.121 0.000 0.887 381 P CB -0.214 31.485 31.700 -0.002 0.000 0.792 382 W N -0.104 121.450 121.300 0.423 0.000 2.358 382 W HA -0.155 4.451 4.660 -0.090 0.000 0.303 382 W C 1.905 178.489 176.519 0.109 0.000 1.208 382 W CA 1.267 58.733 57.345 0.201 0.000 1.274 382 W CB -0.616 28.902 29.460 0.097 0.000 1.138 382 W HN -0.217 nan 8.180 nan 0.000 0.515 383 I N 0.697 121.399 120.570 0.221 0.000 2.163 383 I HA -0.277 3.839 4.170 -0.090 0.000 0.240 383 I C 2.606 178.671 176.117 -0.086 0.000 1.081 383 I CA 2.333 63.628 61.300 -0.009 0.000 1.353 383 I CB -1.933 36.158 38.000 0.151 0.000 1.054 383 I HN 0.142 nan 8.210 nan 0.000 0.407 384 T N -0.234 114.327 114.554 0.012 0.000 2.833 384 T HA -0.083 4.213 4.350 -0.090 0.000 0.269 384 T C 1.995 176.652 174.700 -0.072 0.000 1.054 384 T CA 1.225 63.314 62.100 -0.018 0.000 1.135 384 T CB -0.514 68.365 68.868 0.019 0.000 0.869 384 T HN 0.291 nan 8.240 nan 0.000 0.466 385 A N 2.522 125.284 122.820 -0.098 0.000 1.897 385 A HA -0.014 4.252 4.320 -0.090 0.000 0.215 385 A C 2.407 179.868 177.584 -0.205 0.000 1.181 385 A CA 1.301 53.263 52.037 -0.125 0.000 0.620 385 A CB -0.448 18.493 19.000 -0.098 0.000 0.821 385 A HN 0.556 nan 8.150 nan 0.000 0.443 386 N N -0.375 118.108 118.700 -0.362 0.000 2.405 386 N HA 0.030 4.716 4.740 -0.090 0.000 0.175 386 N C 0.565 175.888 175.510 -0.311 0.000 1.051 386 N CA 0.399 53.208 53.050 -0.401 0.000 0.899 386 N CB 0.028 38.094 38.487 -0.702 0.000 1.000 386 N HN 0.324 nan 8.380 nan 0.000 0.451 387 S N 0.574 116.115 115.700 -0.265 0.000 2.564 387 S HA 0.142 4.558 4.470 -0.090 0.000 0.278 387 S C 1.264 175.787 174.600 -0.127 0.000 1.333 387 S CA -0.476 57.617 58.200 -0.178 0.000 1.048 387 S CB 0.666 63.797 63.200 -0.115 0.000 0.900 387 S HN 0.350 nan 8.310 nan 0.000 0.505 388 S N 2.649 118.281 115.700 -0.113 0.000 2.524 388 S HA 0.265 4.681 4.470 -0.090 0.000 0.215 388 S C 0.183 174.748 174.600 -0.058 0.000 0.986 388 S CA -0.354 57.794 58.200 -0.087 0.000 0.911 388 S CB -0.025 63.117 63.200 -0.097 0.000 0.805 388 S HN 0.578 nan 8.310 nan 0.000 0.501 389 K N 3.059 123.432 120.400 -0.046 0.000 2.235 389 K HA 0.569 4.836 4.320 -0.090 0.000 0.266 389 K C -3.210 173.386 176.600 -0.007 0.000 0.980 389 K CA -2.255 54.021 56.287 -0.018 0.000 0.849 389 K CB 0.804 33.305 32.500 0.002 0.000 1.098 389 K HN -0.041 nan 8.250 nan 0.000 0.445 390 P HA 0.036 nan 4.420 nan 0.000 0.268 390 P C -1.194 176.122 177.300 0.026 0.000 1.205 390 P CA -0.239 62.866 63.100 0.008 0.000 0.771 390 P CB 0.798 32.501 31.700 0.006 0.000 0.858 391 S N 1.688 117.407 115.700 0.032 0.000 2.411 391 S HA 0.188 4.605 4.470 -0.090 0.000 0.294 391 S C 0.067 174.701 174.600 0.056 0.000 1.115 391 S CA -0.758 57.472 58.200 0.050 0.000 1.071 391 S CB -0.247 62.985 63.200 0.053 0.000 0.967 391 S HN 0.487 nan 8.310 nan 0.000 0.488 392 N N 3.609 122.351 118.700 0.070 0.000 2.949 392 N HA 0.135 4.821 4.740 -0.090 0.000 0.243 392 N C -0.364 175.201 175.510 0.092 0.000 1.113 392 N CA -0.593 52.504 53.050 0.077 0.000 0.980 392 N CB 0.421 38.958 38.487 0.083 0.000 1.256 392 N HN 0.752 nan 8.380 nan 0.000 0.508 393 C N 3.536 122.882 119.300 0.078 0.000 2.642 393 C HA 0.073 4.479 4.460 -0.090 0.000 0.420 393 C C 0.812 175.854 174.990 0.086 0.000 1.349 393 C CA 0.540 59.605 59.018 0.079 0.000 1.821 393 C CB -1.219 26.563 27.740 0.070 0.000 2.637 393 C HN 0.912 nan 8.230 nan 0.000 0.605 394 Q N 0.000 119.855 119.800 0.092 0.000 2.315 394 Q HA 0.000 4.286 4.340 -0.090 0.000 0.214 394 Q CA 0.000 55.857 55.803 0.090 0.000 1.022 394 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481