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 1usx_1_A DATA FIRST_RESID 124 DATA SEQUENCE GAPIHDPDFI GGIGKELIVD NASDVTSFYP SAFQEHLNFI PAPTTGSGcT DATA SEQUENCE RIPSFDMSAT HYcYTHNVIL SGcRDHSHSH QYLALGVLRT TATGRIFFST DATA SEQUENCE LRSISLDDTQ NRKScSVSAT PLGcDMLcSK VTETEEEDYN SAVPTLMAHG DATA SEQUENCE RLGFDGQYHE KDLDVTTLFE DWVANYPGVG GGSFIDGRVW FSVYGGLKPN DATA SEQUENCE SPSDTVQEGK YVIYKRYNDT cPDEQDYQIR MAKSSYKPGR FGGKRIQQAI DATA SEQUENCE LSIKVSTSLG EDPVLTVPPN TVTLMGAEGR ILTVGTSHFL YQRGSSYFSP DATA SEQUENCE ALLYPMTVSN KTATLHSPYT FNAFTRPGSI PcQASARcPN ScVTGVYTDP DATA SEQUENCE YPLIFYRNHT LRGVFGTMLD SEQARLNPAS AVFDSTSRSR ITRVSSSSTK DATA SEQUENCE AAYTTSTcFK VVKTNKTYcL SIAEISNTLF GEFRIVPLLV EILKNDG 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 124 G HA2 0.000 nan 3.960 nan 0.000 0.244 124 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 124 G C 0.000 174.772 174.900 -0.214 0.000 0.946 124 G CA 0.000 45.020 45.100 -0.134 0.000 0.502 125 A N 2.839 125.470 122.820 -0.315 0.000 2.269 125 A HA 1.012 5.332 4.320 0.000 0.000 0.327 125 A C -2.059 175.219 177.584 -0.510 0.000 1.112 125 A CA -1.338 50.346 52.037 -0.588 0.000 0.865 125 A CB 0.486 18.970 19.000 -0.860 0.000 1.227 125 A HN 0.549 nan 8.150 nan 0.000 0.498 126 P HA 0.600 nan 4.420 nan 0.000 0.273 126 P C -0.771 176.308 177.300 -0.369 0.000 1.250 126 P CA -0.081 62.779 63.100 -0.399 0.000 0.793 126 P CB 0.566 32.049 31.700 -0.362 0.000 1.011 127 I N -1.104 119.297 120.570 -0.282 0.000 2.763 127 I HA 0.135 4.305 4.170 0.000 0.000 0.292 127 I C -0.894 175.096 176.117 -0.212 0.000 1.610 127 I CA -0.843 60.280 61.300 -0.296 0.000 1.002 127 I CB 1.223 39.111 38.000 -0.188 0.000 1.416 127 I HN 0.386 nan 8.210 nan 0.000 0.479 128 H N 4.212 123.257 119.070 -0.041 0.000 2.948 128 H HA 0.085 4.641 4.556 0.000 0.000 0.351 128 H C -0.773 174.598 175.328 0.071 0.000 1.079 128 H CA 0.093 56.130 56.048 -0.019 0.000 1.407 128 H CB 0.286 30.032 29.762 -0.026 0.000 1.373 128 H HN 0.454 nan 8.280 nan 0.000 0.605 129 D N 3.094 123.653 120.400 0.266 0.000 2.449 129 D HA -0.023 4.617 4.640 0.000 0.000 0.236 129 D C -1.203 175.207 176.300 0.183 0.000 1.149 129 D CA -1.285 52.824 54.000 0.182 0.000 0.878 129 D CB 0.228 41.123 40.800 0.157 0.000 1.198 129 D HN 0.311 nan 8.370 nan 0.000 0.446 130 P HA -0.154 nan 4.420 nan 0.000 0.217 130 P C 0.495 177.812 177.300 0.029 0.000 1.148 130 P CA 1.083 64.222 63.100 0.064 0.000 0.834 130 P CB 0.216 31.934 31.700 0.030 0.000 0.783 131 D N -2.525 117.841 120.400 -0.057 0.000 2.265 131 D HA -0.144 4.496 4.640 0.000 0.000 0.208 131 D C 1.159 177.317 176.300 -0.237 0.000 0.977 131 D CA 1.042 54.923 54.000 -0.198 0.000 0.871 131 D CB -0.425 40.160 40.800 -0.357 0.000 0.925 131 D HN 0.209 nan 8.370 nan 0.000 0.485 132 F N 0.023 119.982 119.950 0.015 0.000 2.505 132 F HA 0.170 4.697 4.527 0.000 0.000 0.289 132 F C 0.811 176.624 175.800 0.022 0.000 1.101 132 F CA -0.373 57.630 58.000 0.005 0.000 1.446 132 F CB 0.041 39.006 39.000 -0.059 0.000 1.123 132 F HN -0.188 nan 8.300 nan 0.000 0.564 133 I N 1.602 122.311 120.570 0.231 0.000 2.943 133 I HA 0.014 4.184 4.170 0.000 0.000 0.296 133 I C 1.489 177.677 176.117 0.119 0.000 1.220 133 I CA 1.230 62.630 61.300 0.168 0.000 1.409 133 I CB -1.040 37.035 38.000 0.124 0.000 1.374 133 I HN 0.546 nan 8.210 nan 0.000 0.545 134 G N 5.092 113.961 108.800 0.116 0.000 2.195 134 G HA2 -0.178 3.782 3.960 0.000 0.000 0.224 134 G HA3 -0.178 3.782 3.960 0.000 0.000 0.224 134 G C 0.834 175.788 174.900 0.089 0.000 0.990 134 G CA -0.063 45.088 45.100 0.086 0.000 0.639 134 G HN 1.009 nan 8.290 nan 0.000 0.514 135 G N -0.142 108.732 108.800 0.124 0.000 3.575 135 G HA2 0.530 4.490 3.960 0.000 0.000 0.273 135 G HA3 0.530 4.490 3.960 0.000 0.000 0.273 135 G C 0.200 175.196 174.900 0.161 0.000 1.053 135 G CA -0.008 45.175 45.100 0.139 0.000 0.803 135 G HN 0.422 nan 8.290 nan 0.000 0.528 136 I N 0.504 121.149 120.570 0.124 0.000 2.433 136 I HA 0.465 4.635 4.170 0.000 0.000 0.292 136 I C 1.113 177.317 176.117 0.145 0.000 1.001 136 I CA -0.420 60.948 61.300 0.113 0.000 1.119 136 I CB 0.942 38.950 38.000 0.014 0.000 1.289 136 I HN 0.234 nan 8.210 nan 0.000 0.438 137 G N 4.950 113.873 108.800 0.204 0.000 2.273 137 G HA2 -0.215 3.745 3.960 0.000 0.000 0.280 137 G HA3 -0.215 3.745 3.960 0.000 0.000 0.280 137 G C 0.162 175.145 174.900 0.138 0.000 1.047 137 G CA 0.208 45.441 45.100 0.220 0.000 0.869 137 G HN 0.537 nan 8.290 nan 0.000 0.502 138 K N -0.331 120.135 120.400 0.110 0.000 2.378 138 K HA 0.411 4.731 4.320 0.000 0.000 0.244 138 K C 0.246 176.793 176.600 -0.088 0.000 1.039 138 K CA -0.908 55.375 56.287 -0.006 0.000 0.863 138 K CB 1.172 33.672 32.500 0.000 0.000 1.326 138 K HN 0.361 nan 8.250 nan 0.000 0.460 139 E N 1.681 121.713 120.200 -0.281 0.000 2.351 139 E HA 0.030 4.380 4.350 0.000 0.000 0.266 139 E C 0.864 177.338 176.600 -0.210 0.000 1.031 139 E CA 0.010 56.084 56.400 -0.544 0.000 0.911 139 E CB 0.499 29.697 29.700 -0.836 0.000 0.986 139 E HN 0.325 nan 8.360 nan 0.000 0.446 140 L N 3.178 124.355 121.223 -0.078 0.000 2.034 140 L HA 0.070 4.410 4.340 0.000 0.000 0.203 140 L C 0.929 177.765 176.870 -0.056 0.000 1.074 140 L CA 0.923 55.751 54.840 -0.021 0.000 0.748 140 L CB 0.027 42.106 42.059 0.033 0.000 0.905 140 L HN 0.496 nan 8.230 nan 0.000 0.439 141 I N 0.112 120.661 120.570 -0.035 0.000 2.406 141 I HA 0.241 4.411 4.170 0.000 0.000 0.290 141 I C -0.982 175.163 176.117 0.047 0.000 0.999 141 I CA -0.517 60.744 61.300 -0.065 0.000 1.124 141 I CB 2.302 40.146 38.000 -0.260 0.000 1.289 141 I HN -0.246 nan 8.210 nan 0.000 0.441 142 V N 5.317 125.260 119.914 0.047 0.000 2.304 142 V HA 0.408 4.528 4.120 0.000 0.000 0.278 142 V C -0.555 175.601 176.094 0.103 0.000 1.018 142 V CA -0.385 61.977 62.300 0.102 0.000 0.814 142 V CB 1.272 33.141 31.823 0.078 0.000 1.021 142 V HN 0.648 nan 8.190 nan 0.000 0.440 143 D N 2.810 123.275 120.400 0.109 0.000 2.547 143 D HA 0.472 5.112 4.640 0.000 0.000 0.231 143 D C 0.096 176.463 176.300 0.111 0.000 1.099 143 D CA -0.406 53.664 54.000 0.117 0.000 0.901 143 D CB 2.798 43.693 40.800 0.159 0.000 1.478 143 D HN 0.394 nan 8.370 nan 0.000 0.471 144 N N -0.452 118.340 118.700 0.154 0.000 2.474 144 N HA 0.161 4.901 4.740 0.000 0.000 0.224 144 N C 0.844 176.481 175.510 0.211 0.000 1.092 144 N CA 0.238 53.453 53.050 0.276 0.000 0.844 144 N CB 0.601 39.244 38.487 0.260 0.000 1.381 144 N HN 0.309 nan 8.380 nan 0.000 0.458 145 A N 0.142 123.038 122.820 0.126 0.000 1.944 145 A HA 0.324 4.644 4.320 0.000 0.000 0.207 145 A C 0.852 178.468 177.584 0.054 0.000 1.265 145 A CA 0.051 52.141 52.037 0.088 0.000 0.712 145 A CB -0.438 18.600 19.000 0.063 0.000 0.915 145 A HN 0.112 nan 8.150 nan 0.000 0.470 146 S N 2.365 118.094 115.700 0.049 0.000 2.643 146 S HA 0.004 4.474 4.470 0.000 0.000 0.310 146 S C -0.540 174.068 174.600 0.014 0.000 1.253 146 S CA 0.180 58.387 58.200 0.011 0.000 1.047 146 S CB -0.058 63.174 63.200 0.053 0.000 0.767 146 S HN 0.482 nan 8.310 nan 0.000 0.498 147 D N 2.655 123.033 120.400 -0.037 0.000 2.383 147 D HA 0.059 4.699 4.640 0.000 0.000 0.252 147 D C 1.449 177.767 176.300 0.029 0.000 1.166 147 D CA -0.213 53.777 54.000 -0.017 0.000 0.879 147 D CB 1.014 41.787 40.800 -0.046 0.000 1.164 147 D HN 0.220 nan 8.370 nan 0.000 0.462 148 V N 2.937 122.893 119.914 0.070 0.000 2.317 148 V HA -0.300 3.820 4.120 0.000 0.000 0.251 148 V C 2.421 178.632 176.094 0.196 0.000 1.065 148 V CA 2.419 64.815 62.300 0.160 0.000 1.049 148 V CB -0.927 30.945 31.823 0.082 0.000 0.651 148 V HN 0.688 nan 8.190 nan 0.000 0.450 149 T N -1.238 113.358 114.554 0.071 0.000 3.118 149 T HA -0.080 4.270 4.350 0.000 0.000 0.260 149 T C 1.796 176.492 174.700 -0.006 0.000 1.139 149 T CA 0.966 63.084 62.100 0.030 0.000 1.085 149 T CB -0.373 68.476 68.868 -0.031 0.000 0.934 149 T HN 0.657 nan 8.240 nan 0.000 0.518 150 S N 0.683 116.332 115.700 -0.086 0.000 2.442 150 S HA 0.060 4.530 4.470 0.000 0.000 0.236 150 S C 0.385 174.882 174.600 -0.171 0.000 1.007 150 S CA -0.018 58.055 58.200 -0.212 0.000 0.965 150 S CB -0.822 62.172 63.200 -0.343 0.000 0.773 150 S HN 0.456 nan 8.310 nan 0.000 0.504 151 F N 2.237 122.239 119.950 0.087 0.000 2.380 151 F HA 0.588 5.115 4.527 0.000 0.000 0.325 151 F C 0.229 176.179 175.800 0.250 0.000 1.136 151 F CA -1.025 57.063 58.000 0.146 0.000 1.171 151 F CB 0.534 39.558 39.000 0.039 0.000 1.230 151 F HN 0.277 nan 8.300 nan 0.000 0.554 152 Y N -0.829 119.544 120.300 0.121 0.000 2.713 152 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 152 Y C -3.459 172.443 175.900 0.004 0.000 1.222 152 Y CA -3.731 54.380 58.100 0.018 0.000 1.061 152 Y CB 0.117 38.549 38.460 -0.045 0.000 1.314 152 Y HN 0.251 nan 8.280 nan 0.000 0.453 153 P HA 0.223 nan 4.420 nan 0.000 0.278 153 P C -0.301 176.839 177.300 -0.268 0.000 1.238 153 P CA -0.070 62.949 63.100 -0.135 0.000 0.794 153 P CB 1.881 33.591 31.700 0.016 0.000 0.955 154 S N 1.906 117.423 115.700 -0.305 0.000 2.661 154 S HA 0.577 5.047 4.470 0.000 0.000 0.265 154 S C 0.452 174.916 174.600 -0.226 0.000 1.225 154 S CA -0.730 57.321 58.200 -0.249 0.000 0.986 154 S CB 0.093 63.169 63.200 -0.206 0.000 1.008 154 S HN 0.655 nan 8.310 nan 0.000 0.565 155 A N 0.243 122.977 122.820 -0.143 0.000 2.386 155 A HA 0.507 4.827 4.320 0.000 0.000 0.248 155 A C -0.130 177.372 177.584 -0.136 0.000 1.082 155 A CA -0.540 51.411 52.037 -0.145 0.000 0.789 155 A CB -0.703 18.280 19.000 -0.028 0.000 1.025 155 A HN 0.607 nan 8.150 nan 0.000 0.490 156 F N 1.142 121.116 119.950 0.040 0.000 2.629 156 F HA 0.046 4.573 4.527 0.000 0.000 0.377 156 F C 1.399 177.223 175.800 0.040 0.000 1.101 156 F CA 1.038 59.061 58.000 0.040 0.000 1.301 156 F CB 0.348 39.380 39.000 0.053 0.000 1.062 156 F HN 0.493 nan 8.300 nan 0.000 0.583 157 Q N 1.372 121.321 119.800 0.247 0.000 2.212 157 Q HA 0.218 4.558 4.340 0.000 0.000 0.238 157 Q C -0.503 175.615 176.000 0.197 0.000 0.955 157 Q CA -0.778 55.121 55.803 0.161 0.000 0.906 157 Q CB 1.449 30.248 28.738 0.101 0.000 1.215 157 Q HN 0.456 nan 8.270 nan 0.000 0.478 158 E N 1.504 121.816 120.200 0.187 0.000 2.055 158 E HA 0.194 4.544 4.350 0.000 0.000 0.274 158 E C -1.204 175.567 176.600 0.285 0.000 0.949 158 E CA -0.097 56.433 56.400 0.217 0.000 0.775 158 E CB -0.042 29.740 29.700 0.137 0.000 1.097 158 E HN 0.613 nan 8.360 nan 0.000 0.404 159 H N 1.560 120.711 119.070 0.135 0.000 2.906 159 H HA 0.468 5.024 4.556 0.000 0.000 0.337 159 H C -0.512 174.929 175.328 0.188 0.000 1.257 159 H CA -1.395 54.761 56.048 0.181 0.000 1.192 159 H CB 0.746 30.661 29.762 0.255 0.000 1.912 159 H HN 0.337 nan 8.280 nan 0.000 0.573 160 L N 2.451 123.740 121.223 0.109 0.000 2.704 160 L HA -0.003 4.337 4.340 0.000 0.000 0.279 160 L C 0.094 176.916 176.870 -0.080 0.000 1.147 160 L CA -0.028 54.851 54.840 0.065 0.000 0.994 160 L CB -0.502 41.725 42.059 0.281 0.000 1.332 160 L HN 0.625 nan 8.230 nan 0.000 0.471 161 N N 4.528 123.133 118.700 -0.159 0.000 2.411 161 N HA -0.156 4.584 4.740 0.000 0.000 0.282 161 N C 0.519 175.987 175.510 -0.069 0.000 1.322 161 N CA 0.102 53.030 53.050 -0.203 0.000 0.943 161 N CB 0.233 38.618 38.487 -0.171 0.000 1.266 161 N HN 0.499 nan 8.380 nan 0.000 0.486 162 F N 2.501 122.335 119.950 -0.193 0.000 2.765 162 F HA 0.442 4.969 4.527 0.000 0.000 0.302 162 F C 0.157 175.884 175.800 -0.121 0.000 1.111 162 F CA -0.694 57.256 58.000 -0.082 0.000 1.359 162 F CB -0.244 38.756 39.000 -0.001 0.000 1.097 162 F HN 0.148 nan 8.300 nan 0.000 0.577 163 I N 3.227 123.384 120.570 -0.688 0.000 2.328 163 I HA 0.330 4.501 4.170 0.000 0.000 0.287 163 I C -2.173 173.778 176.117 -0.277 0.000 1.012 163 I CA -2.197 58.761 61.300 -0.571 0.000 1.195 163 I CB 0.949 38.505 38.000 -0.739 0.000 1.350 163 I HN -0.176 nan 8.210 nan 0.000 0.464 164 P HA 0.018 nan 4.420 nan 0.000 0.266 164 P C -0.642 176.593 177.300 -0.108 0.000 1.186 164 P CA 0.092 63.059 63.100 -0.222 0.000 0.767 164 P CB 0.613 32.049 31.700 -0.440 0.000 0.820 165 A N 3.876 126.623 122.820 -0.121 0.000 2.350 165 A HA 0.735 5.055 4.320 0.000 0.000 0.318 165 A C -2.447 175.086 177.584 -0.084 0.000 1.132 165 A CA -1.768 50.205 52.037 -0.108 0.000 0.811 165 A CB -0.201 18.713 19.000 -0.143 0.000 1.313 165 A HN 0.360 nan 8.150 nan 0.000 0.454 166 P HA 0.138 nan 4.420 nan 0.000 0.270 166 P C 0.679 177.994 177.300 0.024 0.000 1.221 166 P CA 0.734 63.849 63.100 0.025 0.000 0.788 166 P CB 0.492 32.246 31.700 0.090 0.000 0.904 167 T N -4.839 109.779 114.554 0.106 0.000 3.016 167 T HA 0.197 4.547 4.350 0.000 0.000 0.271 167 T C 0.413 175.287 174.700 0.290 0.000 0.968 167 T CA 0.076 62.254 62.100 0.131 0.000 0.891 167 T CB -0.404 68.498 68.868 0.058 0.000 1.149 167 T HN 0.541 nan 8.240 nan 0.000 0.524 168 T N -2.217 112.491 114.554 0.256 0.000 2.916 168 T HA 0.674 5.024 4.350 0.000 0.000 0.292 168 T C 1.445 176.200 174.700 0.091 0.000 1.064 168 T CA -0.108 62.087 62.100 0.158 0.000 1.011 168 T CB 1.390 70.310 68.868 0.087 0.000 1.152 168 T HN 0.005 nan 8.240 nan 0.000 0.510 169 G N 0.100 108.872 108.800 -0.047 0.000 2.471 169 G HA2 -0.039 3.921 3.960 0.000 0.000 0.219 169 G HA3 -0.039 3.921 3.960 0.000 0.000 0.219 169 G C 1.381 176.250 174.900 -0.052 0.000 1.125 169 G CA 0.923 45.948 45.100 -0.124 0.000 0.775 169 G HN 1.049 nan 8.290 nan 0.000 0.548 170 S N -0.349 115.344 115.700 -0.012 0.000 2.540 170 S HA 0.398 4.868 4.470 0.000 0.000 0.222 170 S C 1.363 175.974 174.600 0.018 0.000 1.008 170 S CA 0.521 58.719 58.200 -0.003 0.000 0.939 170 S CB 0.175 63.375 63.200 -0.001 0.000 0.865 170 S HN 0.422 nan 8.310 nan 0.000 0.499 171 G N 1.436 110.260 108.800 0.039 0.000 2.265 171 G HA2 0.301 4.261 3.960 0.000 0.000 0.240 171 G HA3 0.301 4.261 3.960 0.000 0.000 0.240 171 G C -0.126 174.788 174.900 0.023 0.000 1.270 171 G CA 0.081 45.206 45.100 0.041 0.000 0.901 171 G HN 0.592 nan 8.290 nan 0.000 0.507 172 c N 3.745 122.345 118.600 -0.000 0.000 2.281 172 c HA 0.795 5.365 4.570 0.000 0.000 0.323 172 c C 0.558 174.598 174.090 -0.083 0.000 1.270 172 c CA -0.398 55.925 56.329 -0.010 0.000 1.559 172 c CB -0.100 42.405 42.510 -0.008 0.000 2.239 172 c HN 0.915 nan 8.230 nan 0.000 0.488 173 T N 4.606 119.092 114.554 -0.113 0.000 2.842 173 T HA 0.674 5.024 4.350 0.000 0.000 0.308 173 T C -0.444 174.065 174.700 -0.317 0.000 1.041 173 T CA -0.584 61.331 62.100 -0.309 0.000 0.964 173 T CB 0.586 69.177 68.868 -0.461 0.000 0.972 173 T HN 0.888 nan 8.240 nan 0.000 0.460 174 R N 2.010 122.316 120.500 -0.322 0.000 2.831 174 R HA 0.609 4.949 4.340 0.000 0.000 0.266 174 R C -0.680 175.454 176.300 -0.277 0.000 1.051 174 R CA -1.351 54.534 56.100 -0.358 0.000 0.943 174 R CB 1.162 31.206 30.300 -0.426 0.000 1.228 174 R HN 0.522 nan 8.270 nan 0.000 0.467 175 I N -0.460 119.904 120.570 -0.343 0.000 6.738 175 I HA -0.137 4.033 4.170 0.000 0.000 0.126 175 I C -2.321 173.763 176.117 -0.055 0.000 1.829 175 I CA -0.361 60.817 61.300 -0.203 0.000 2.040 175 I CB -2.552 35.357 38.000 -0.151 0.000 3.535 175 I HN 0.517 nan 8.210 nan 0.000 0.170 176 P HA 0.366 nan 4.420 nan 0.000 0.272 176 P C 0.001 177.318 177.300 0.029 0.000 1.240 176 P CA -0.052 63.096 63.100 0.079 0.000 0.791 176 P CB 1.822 33.665 31.700 0.239 0.000 0.978 177 S N 0.495 116.208 115.700 0.023 0.000 2.626 177 S HA 0.582 5.052 4.470 0.000 0.000 0.275 177 S C -1.933 172.816 174.600 0.249 0.000 1.175 177 S CA -0.494 57.763 58.200 0.094 0.000 0.982 177 S CB -0.029 63.182 63.200 0.019 0.000 1.093 177 S HN 0.347 nan 8.310 nan 0.000 0.472 178 F N 3.508 123.576 119.950 0.197 0.000 2.578 178 F HA 0.776 5.303 4.527 0.000 0.000 0.311 178 F C -1.212 174.716 175.800 0.213 0.000 1.094 178 F CA -0.556 57.600 58.000 0.261 0.000 0.923 178 F CB 2.011 41.191 39.000 0.298 0.000 1.230 178 F HN 0.603 nan 8.300 nan 0.000 0.450 179 D N 5.215 125.581 120.400 -0.057 0.000 2.886 179 D HA 0.391 5.031 4.640 0.000 0.000 0.216 179 D C -1.776 174.405 176.300 -0.198 0.000 1.256 179 D CA -0.352 53.699 54.000 0.085 0.000 0.844 179 D CB 1.694 42.563 40.800 0.114 0.000 1.669 179 D HN 0.722 nan 8.370 nan 0.000 0.513 180 M N 3.591 123.218 119.600 0.045 0.000 2.151 180 M HA 0.444 4.924 4.480 0.000 0.000 0.290 180 M C -0.981 175.360 176.300 0.069 0.000 0.965 180 M CA -0.374 54.947 55.300 0.035 0.000 0.930 180 M CB 1.363 34.090 32.600 0.212 0.000 1.560 180 M HN 0.487 nan 8.290 nan 0.000 0.438 181 S N 3.707 119.379 115.700 -0.045 0.000 2.683 181 S HA 0.627 5.097 4.470 0.000 0.000 0.271 181 S C 1.134 175.818 174.600 0.141 0.000 1.183 181 S CA -0.053 58.155 58.200 0.014 0.000 0.996 181 S CB 1.240 64.373 63.200 -0.112 0.000 1.053 181 S HN 0.871 nan 8.310 nan 0.000 0.558 182 A N 0.196 123.107 122.820 0.151 0.000 2.178 182 A HA 0.061 4.381 4.320 0.000 0.000 0.218 182 A C 2.010 179.748 177.584 0.257 0.000 1.157 182 A CA 1.840 54.000 52.037 0.205 0.000 0.689 182 A CB -1.461 17.628 19.000 0.149 0.000 0.787 182 A HN 1.062 nan 8.150 nan 0.000 0.465 183 T N -3.519 111.101 114.554 0.110 0.000 3.114 183 T HA 0.233 4.583 4.350 0.000 0.000 0.240 183 T C 0.794 175.173 174.700 -0.536 0.000 0.983 183 T CA 0.551 62.576 62.100 -0.125 0.000 1.151 183 T CB -0.194 68.709 68.868 0.058 0.000 0.974 183 T HN 0.685 nan 8.240 nan 0.000 0.442 184 H N 0.299 119.198 119.070 -0.285 0.000 2.906 184 H HA 0.623 5.179 4.556 0.000 0.000 0.337 184 H C -1.534 173.815 175.328 0.035 0.000 1.257 184 H CA -1.572 54.324 56.048 -0.253 0.000 1.192 184 H CB 0.772 30.451 29.762 -0.139 0.000 1.912 184 H HN 0.456 nan 8.280 nan 0.000 0.573 185 Y N -1.057 119.229 120.300 -0.024 0.000 2.477 185 Y HA 0.659 5.209 4.550 0.000 0.000 0.347 185 Y C -1.363 174.420 175.900 -0.195 0.000 0.981 185 Y CA -1.535 56.440 58.100 -0.207 0.000 1.033 185 Y CB 0.958 39.317 38.460 -0.169 0.000 1.245 185 Y HN 0.709 nan 8.280 nan 0.000 0.455 186 c N 3.563 122.109 118.600 -0.089 0.000 2.493 186 c HA 0.740 5.311 4.570 0.000 0.000 0.326 186 c C -1.185 172.912 174.090 0.012 0.000 1.200 186 c CA -0.766 55.558 56.329 -0.009 0.000 1.739 186 c CB 0.757 43.252 42.510 -0.025 0.000 2.300 186 c HN 0.897 nan 8.230 nan 0.000 0.500 187 Y N 0.601 120.921 120.300 0.033 0.000 2.482 187 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 187 Y C -0.409 175.514 175.900 0.038 0.000 1.091 187 Y CA -0.079 58.094 58.100 0.123 0.000 1.027 187 Y CB 1.834 40.520 38.460 0.377 0.000 1.306 187 Y HN 0.709 nan 8.280 nan 0.000 0.446 188 T N 5.831 119.800 114.554 -0.975 0.000 2.932 188 T HA 0.551 4.901 4.350 0.000 0.000 0.318 188 T C -1.905 172.377 174.700 -0.696 0.000 1.265 188 T CA -0.448 61.207 62.100 -0.741 0.000 1.036 188 T CB 0.878 69.555 68.868 -0.318 0.000 1.209 188 T HN 0.953 nan 8.240 nan 0.000 0.484 189 H N 2.032 120.904 119.070 -0.330 0.000 2.990 189 H HA 0.553 5.109 4.556 0.000 0.000 0.343 189 H C -1.219 174.047 175.328 -0.104 0.000 1.270 189 H CA -1.046 54.899 56.048 -0.171 0.000 1.118 189 H CB 1.410 31.153 29.762 -0.032 0.000 1.861 189 H HN 0.521 nan 8.280 nan 0.000 0.544 190 N N 0.717 119.493 118.700 0.126 0.000 2.489 190 N HA 0.355 5.095 4.740 0.000 0.000 0.284 190 N C -1.350 174.111 175.510 -0.081 0.000 1.158 190 N CA -0.395 52.645 53.050 -0.016 0.000 0.965 190 N CB 2.157 40.585 38.487 -0.099 0.000 1.195 190 N HN 0.393 nan 8.380 nan 0.000 0.506 191 V N 3.237 123.009 119.914 -0.238 0.000 2.610 191 V HA 0.430 4.550 4.120 0.000 0.000 0.298 191 V C -0.416 175.510 176.094 -0.280 0.000 1.067 191 V CA -0.609 61.500 62.300 -0.318 0.000 0.894 191 V CB 1.384 32.905 31.823 -0.504 0.000 1.015 191 V HN 0.530 nan 8.190 nan 0.000 0.432 192 I N 4.786 125.277 120.570 -0.132 0.000 2.404 192 I HA 0.379 4.549 4.170 0.000 0.000 0.293 192 I C 1.047 177.170 176.117 0.010 0.000 0.992 192 I CA -0.485 60.786 61.300 -0.048 0.000 1.149 192 I CB 2.081 40.046 38.000 -0.058 0.000 1.315 192 I HN 0.520 nan 8.210 nan 0.000 0.446 193 L N 3.389 124.653 121.223 0.068 0.000 1.988 193 L HA -0.120 4.220 4.340 0.000 0.000 0.207 193 L C 2.217 179.116 176.870 0.048 0.000 1.071 193 L CA 1.383 56.269 54.840 0.078 0.000 0.744 193 L CB -0.600 41.522 42.059 0.104 0.000 0.893 193 L HN 0.785 nan 8.230 nan 0.000 0.433 194 S N -0.376 115.351 115.700 0.044 0.000 2.720 194 S HA 0.324 4.794 4.470 0.000 0.000 0.222 194 S C 0.782 175.394 174.600 0.020 0.000 0.958 194 S CA 0.143 58.362 58.200 0.031 0.000 0.943 194 S CB -0.598 62.623 63.200 0.036 0.000 0.779 194 S HN 0.638 nan 8.310 nan 0.000 0.526 195 G N -0.758 108.050 108.800 0.014 0.000 2.742 195 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 195 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 195 G C 0.304 175.206 174.900 0.003 0.000 1.220 195 G CA -0.675 44.431 45.100 0.009 0.000 0.783 195 G HN 0.345 nan 8.290 nan 0.000 0.646 196 c N 0.965 119.571 118.600 0.011 0.000 2.398 196 c HA -0.157 4.413 4.570 0.000 0.000 0.282 196 c C 2.868 176.943 174.090 -0.023 0.000 1.275 196 c CA 1.799 58.126 56.329 -0.003 0.000 1.797 196 c CB -1.117 41.425 42.510 0.054 0.000 1.991 196 c HN 0.884 nan 8.230 nan 0.000 0.505 197 R N 1.578 122.079 120.500 0.001 0.000 2.093 197 R HA 0.057 4.397 4.340 0.000 0.000 0.224 197 R C 0.756 177.064 176.300 0.012 0.000 1.101 197 R CA 0.761 56.868 56.100 0.010 0.000 0.979 197 R CB -1.132 29.185 30.300 0.029 0.000 0.877 197 R HN 0.464 nan 8.270 nan 0.000 0.441 198 D N 0.916 121.326 120.400 0.016 0.000 2.525 198 D HA -0.139 4.501 4.640 0.000 0.000 0.235 198 D C -0.054 176.266 176.300 0.033 0.000 1.137 198 D CA 0.555 54.580 54.000 0.043 0.000 0.868 198 D CB 0.429 41.253 40.800 0.040 0.000 1.180 198 D HN 0.279 nan 8.370 nan 0.000 0.465 199 H N 2.053 121.142 119.070 0.032 0.000 2.755 199 H HA 0.021 4.577 4.556 0.000 0.000 0.273 199 H C 1.748 177.101 175.328 0.041 0.000 1.055 199 H CA 0.715 56.782 56.048 0.031 0.000 1.191 199 H CB 0.523 30.306 29.762 0.034 0.000 1.536 199 H HN 0.491 nan 8.280 nan 0.000 0.529 200 S N 0.035 115.848 115.700 0.189 0.000 2.521 200 S HA -0.218 4.252 4.470 0.000 0.000 0.246 200 S C 1.086 175.811 174.600 0.208 0.000 1.059 200 S CA 1.493 59.791 58.200 0.163 0.000 1.302 200 S CB -0.303 62.975 63.200 0.129 0.000 1.216 200 S HN 0.624 nan 8.310 nan 0.000 0.421 201 H N 0.249 119.361 119.070 0.071 0.000 2.906 201 H HA 0.692 5.248 4.556 0.000 0.000 0.337 201 H C -0.766 174.598 175.328 0.061 0.000 1.257 201 H CA 0.003 56.089 56.048 0.063 0.000 1.192 201 H CB 2.020 31.813 29.762 0.052 0.000 1.912 201 H HN 0.824 nan 8.280 nan 0.000 0.573 202 S N 0.162 115.459 115.700 -0.671 0.000 2.622 202 S HA 0.382 4.852 4.470 0.000 0.000 0.275 202 S C -1.882 172.517 174.600 -0.335 0.000 1.112 202 S CA -0.804 57.203 58.200 -0.323 0.000 0.837 202 S CB 0.876 63.948 63.200 -0.214 0.000 1.082 202 S HN 1.146 nan 8.310 nan 0.000 0.456 203 H N -0.394 118.560 119.070 -0.192 0.000 2.865 203 H HA 0.822 5.378 4.556 0.000 0.000 0.372 203 H C -1.111 174.185 175.328 -0.054 0.000 1.173 203 H CA -1.019 54.955 56.048 -0.124 0.000 1.147 203 H CB 1.150 30.885 29.762 -0.044 0.000 1.805 203 H HN 0.565 nan 8.280 nan 0.000 0.553 204 Q N 1.311 121.107 119.800 -0.006 0.000 2.274 204 Q HA 0.171 4.511 4.340 0.000 0.000 0.260 204 Q C -1.344 174.665 176.000 0.015 0.000 0.974 204 Q CA -0.855 54.922 55.803 -0.043 0.000 0.876 204 Q CB 2.633 31.314 28.738 -0.095 0.000 1.297 204 Q HN 0.754 nan 8.270 nan 0.000 0.446 205 Y N 2.696 122.919 120.300 -0.129 0.000 2.323 205 Y HA 0.472 5.022 4.550 0.000 0.000 0.331 205 Y C -1.286 174.508 175.900 -0.177 0.000 1.092 205 Y CA -0.538 57.466 58.100 -0.159 0.000 1.150 205 Y CB 0.711 38.966 38.460 -0.341 0.000 1.200 205 Y HN 0.462 nan 8.280 nan 0.000 0.472 206 L N 5.429 126.019 121.223 -1.055 0.000 2.354 206 L HA 0.907 5.247 4.340 0.000 0.000 0.264 206 L C -1.018 175.346 176.870 -0.843 0.000 1.008 206 L CA -1.320 53.069 54.840 -0.752 0.000 0.819 206 L CB 1.887 43.761 42.059 -0.309 0.000 1.339 206 L HN 0.823 nan 8.230 nan 0.000 0.420 207 A N 2.917 125.540 122.820 -0.328 0.000 2.488 207 A HA 0.683 5.003 4.320 0.000 0.000 0.295 207 A C -1.796 175.808 177.584 0.033 0.000 1.045 207 A CA -0.368 51.649 52.037 -0.034 0.000 0.703 207 A CB 1.936 21.118 19.000 0.303 0.000 1.271 207 A HN 0.658 nan 8.150 nan 0.000 0.400 208 L N 2.501 123.696 121.223 -0.046 0.000 2.365 208 L HA 0.924 5.264 4.340 0.000 0.000 0.273 208 L C 0.184 176.859 176.870 -0.324 0.000 1.000 208 L CA 0.086 54.839 54.840 -0.146 0.000 0.819 208 L CB 2.011 44.014 42.059 -0.093 0.000 1.284 208 L HN 1.120 nan 8.230 nan 0.000 0.418 209 G N 2.881 111.201 108.800 -0.801 0.000 2.619 209 G HA2 0.597 4.557 3.960 0.000 0.000 0.305 209 G HA3 0.597 4.557 3.960 0.000 0.000 0.305 209 G C -1.731 172.584 174.900 -0.975 0.000 1.330 209 G CA 0.051 44.589 45.100 -0.937 0.000 0.789 209 G HN 0.919 nan 8.290 nan 0.000 0.487 210 V N -2.270 117.365 119.914 -0.465 0.000 3.114 210 V HA 0.802 4.922 4.120 0.000 0.000 0.308 210 V C -0.641 175.462 176.094 0.015 0.000 1.168 210 V CA -1.161 61.063 62.300 -0.127 0.000 1.015 210 V CB 1.562 33.246 31.823 -0.231 0.000 1.050 210 V HN 0.806 nan 8.190 nan 0.000 0.433 211 L N 3.410 124.648 121.223 0.026 0.000 2.349 211 L HA 0.646 4.986 4.340 0.000 0.000 0.275 211 L C 0.544 177.248 176.870 -0.277 0.000 1.115 211 L CA -0.177 54.318 54.840 -0.577 0.000 0.820 211 L CB 0.800 41.914 42.059 -1.575 0.000 1.135 211 L HN 0.770 nan 8.230 nan 0.000 0.445 212 R N 1.252 121.511 120.500 -0.401 0.000 2.905 212 R HA 0.730 5.070 4.340 0.000 0.000 0.260 212 R C -1.075 175.262 176.300 0.062 0.000 1.086 212 R CA -0.900 55.060 56.100 -0.234 0.000 0.978 212 R CB 2.008 31.914 30.300 -0.657 0.000 1.215 212 R HN 0.584 nan 8.270 nan 0.000 0.480 213 T N -1.835 112.885 114.554 0.276 0.000 2.893 213 T HA 0.405 4.755 4.350 0.000 0.000 0.291 213 T C 0.240 175.156 174.700 0.361 0.000 1.028 213 T CA -0.859 61.421 62.100 0.300 0.000 0.995 213 T CB 1.851 70.729 68.868 0.017 0.000 1.051 213 T HN 0.673 nan 8.240 nan 0.000 0.470 214 T N -0.686 114.006 114.554 0.229 0.000 2.862 214 T HA 0.629 4.979 4.350 0.000 0.000 0.276 214 T C 1.859 176.585 174.700 0.044 0.000 0.974 214 T CA -0.317 61.831 62.100 0.080 0.000 0.966 214 T CB 0.668 69.524 68.868 -0.020 0.000 1.072 214 T HN 0.882 nan 8.240 nan 0.000 0.538 215 A N 0.909 123.738 122.820 0.015 0.000 1.917 215 A HA -0.072 4.248 4.320 0.000 0.000 0.219 215 A C 2.510 180.096 177.584 0.004 0.000 1.182 215 A CA 2.459 54.502 52.037 0.009 0.000 0.633 215 A CB -1.902 17.098 19.000 0.000 0.000 0.819 215 A HN 1.154 nan 8.150 nan 0.000 0.448 216 T N -3.873 110.682 114.554 0.001 0.000 3.051 216 T HA 0.315 4.665 4.350 0.000 0.000 0.269 216 T C 1.454 176.156 174.700 0.002 0.000 1.127 216 T CA 1.218 63.319 62.100 0.002 0.000 1.107 216 T CB -0.338 68.531 68.868 0.002 0.000 0.898 216 T HN 1.831 nan 8.240 nan 0.000 0.517 217 G N 1.337 110.140 108.800 0.006 0.000 2.141 217 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 217 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 217 G C 0.159 175.056 174.900 -0.007 0.000 0.982 217 G CA -0.158 44.935 45.100 -0.011 0.000 0.662 217 G HN 0.673 nan 8.290 nan 0.000 0.527 218 R N -0.137 120.382 120.500 0.032 0.000 2.637 218 R HA 0.644 4.984 4.340 0.000 0.000 0.269 218 R C 1.075 177.458 176.300 0.138 0.000 1.089 218 R CA 0.300 56.431 56.100 0.052 0.000 1.177 218 R CB 0.555 30.893 30.300 0.064 0.000 1.091 218 R HN 0.630 nan 8.270 nan 0.000 0.540 219 I N -1.134 119.524 120.570 0.147 0.000 2.648 219 I HA 0.649 4.819 4.170 0.000 0.000 0.304 219 I C -0.918 175.454 176.117 0.425 0.000 1.009 219 I CA -1.017 60.445 61.300 0.269 0.000 1.114 219 I CB 1.737 39.830 38.000 0.155 0.000 1.293 219 I HN 0.463 nan 8.210 nan 0.000 0.449 220 F N 2.079 122.072 119.950 0.072 0.000 2.615 220 F HA 0.595 5.122 4.527 0.000 0.000 0.312 220 F C -1.949 173.846 175.800 -0.009 0.000 1.119 220 F CA -1.775 56.297 58.000 0.120 0.000 0.979 220 F CB 0.597 39.670 39.000 0.122 0.000 1.266 220 F HN 0.284 nan 8.300 nan 0.000 0.444 221 F N 2.055 121.947 119.950 -0.097 0.000 2.439 221 F HA 0.359 4.886 4.527 0.000 0.000 0.356 221 F C 0.995 176.765 175.800 -0.050 0.000 1.161 221 F CA -0.180 57.624 58.000 -0.328 0.000 1.151 221 F CB 0.932 39.318 39.000 -1.023 0.000 1.222 221 F HN 0.668 nan 8.300 nan 0.000 0.558 222 S N 3.129 118.833 115.700 0.007 0.000 2.411 222 S HA 0.148 4.618 4.470 0.000 0.000 0.304 222 S C 0.298 174.974 174.600 0.126 0.000 1.098 222 S CA -0.664 57.594 58.200 0.097 0.000 1.068 222 S CB -0.193 62.961 63.200 -0.078 0.000 1.032 222 S HN 0.684 nan 8.310 nan 0.000 0.511 223 T N 4.732 119.419 114.554 0.222 0.000 2.884 223 T HA 0.354 4.704 4.350 0.000 0.000 0.298 223 T C 1.141 175.877 174.700 0.061 0.000 0.998 223 T CA -0.549 61.626 62.100 0.125 0.000 1.124 223 T CB 0.440 69.481 68.868 0.288 0.000 0.931 223 T HN 0.624 nan 8.240 nan 0.000 0.531 224 L N 2.625 123.834 121.223 -0.023 0.000 2.357 224 L HA 0.390 4.730 4.340 0.000 0.000 0.211 224 L C 1.190 178.067 176.870 0.012 0.000 1.075 224 L CA 0.046 54.881 54.840 -0.009 0.000 0.830 224 L CB 0.049 42.077 42.059 -0.052 0.000 0.996 224 L HN 0.417 nan 8.230 nan 0.000 0.467 225 R N 0.520 121.023 120.500 0.004 0.000 2.435 225 R HA 0.411 4.751 4.340 0.000 0.000 0.308 225 R C -0.993 175.323 176.300 0.027 0.000 0.975 225 R CA -0.074 56.032 56.100 0.010 0.000 0.867 225 R CB 1.707 31.997 30.300 -0.017 0.000 1.171 225 R HN -0.168 nan 8.270 nan 0.000 0.470 226 S N 4.598 120.339 115.700 0.069 0.000 2.552 226 S HA 0.758 5.228 4.470 0.000 0.000 0.314 226 S C -0.181 174.484 174.600 0.108 0.000 1.099 226 S CA -0.676 57.605 58.200 0.134 0.000 1.070 226 S CB 0.284 63.636 63.200 0.255 0.000 0.998 226 S HN 0.572 nan 8.310 nan 0.000 0.474 227 I N 0.873 121.461 120.570 0.030 0.000 3.191 227 I HA 0.723 4.893 4.170 0.000 0.000 0.313 227 I C -0.927 175.237 176.117 0.078 0.000 1.193 227 I CA -0.812 60.515 61.300 0.044 0.000 0.968 227 I CB 2.132 40.120 38.000 -0.021 0.000 1.262 227 I HN 0.376 nan 8.210 nan 0.000 0.456 228 S N 3.003 118.755 115.700 0.088 0.000 2.566 228 S HA 0.538 5.008 4.470 0.000 0.000 0.324 228 S C -0.783 173.827 174.600 0.017 0.000 1.081 228 S CA -0.407 57.871 58.200 0.131 0.000 1.105 228 S CB 1.129 64.415 63.200 0.143 0.000 0.981 228 S HN 0.528 nan 8.310 nan 0.000 0.464 229 L N 4.755 125.967 121.223 -0.017 0.000 2.268 229 L HA 0.598 4.938 4.340 0.000 0.000 0.289 229 L C -0.853 175.987 176.870 -0.050 0.000 1.064 229 L CA 0.174 54.931 54.840 -0.138 0.000 0.824 229 L CB 0.333 42.202 42.059 -0.316 0.000 1.202 229 L HN 0.470 nan 8.230 nan 0.000 0.433 230 D N 2.911 123.273 120.400 -0.063 0.000 2.855 230 D HA 0.489 5.129 4.640 0.000 0.000 0.241 230 D C -1.074 175.225 176.300 -0.002 0.000 1.277 230 D CA -0.245 53.752 54.000 -0.005 0.000 0.918 230 D CB 1.685 42.411 40.800 -0.122 0.000 1.462 230 D HN 0.649 nan 8.370 nan 0.000 0.559 231 D N -0.375 120.067 120.400 0.070 0.000 3.561 231 D HA 0.186 4.826 4.640 0.000 0.000 0.302 231 D C 0.863 177.203 176.300 0.068 0.000 1.417 231 D CA 0.049 54.069 54.000 0.033 0.000 0.994 231 D CB -0.310 40.478 40.800 -0.019 0.000 1.358 231 D HN 0.152 nan 8.370 nan 0.000 0.626 232 T N -2.954 111.612 114.554 0.020 0.000 3.148 232 T HA 0.142 4.492 4.350 0.000 0.000 0.253 232 T C 0.284 175.024 174.700 0.066 0.000 1.134 232 T CA 0.375 62.474 62.100 -0.000 0.000 1.051 232 T CB -0.390 68.466 68.868 -0.020 0.000 0.959 232 T HN 0.357 nan 8.240 nan 0.000 0.525 233 Q N 0.838 120.715 119.800 0.129 0.000 2.351 233 Q HA 0.500 4.840 4.340 0.000 0.000 0.273 233 Q C -1.256 174.828 176.000 0.140 0.000 1.077 233 Q CA -0.990 54.880 55.803 0.112 0.000 0.843 233 Q CB 1.445 30.198 28.738 0.026 0.000 1.367 233 Q HN 0.137 nan 8.270 nan 0.000 0.449 234 N N 1.050 119.783 118.700 0.056 0.000 2.621 234 N HA 0.165 4.905 4.740 0.000 0.000 0.237 234 N C -1.385 174.089 175.510 -0.060 0.000 0.997 234 N CA -0.278 52.740 53.050 -0.052 0.000 0.918 234 N CB 0.622 39.120 38.487 0.019 0.000 1.122 234 N HN 0.346 nan 8.380 nan 0.000 0.510 235 R N 2.468 122.913 120.500 -0.091 0.000 2.357 235 R HA 0.449 4.789 4.340 0.000 0.000 0.296 235 R C -0.250 176.014 176.300 -0.060 0.000 1.052 235 R CA -0.443 55.613 56.100 -0.074 0.000 0.988 235 R CB 0.939 31.189 30.300 -0.085 0.000 1.025 235 R HN 0.311 nan 8.270 nan 0.000 0.469 236 K N 0.331 120.716 120.400 -0.024 0.000 2.532 236 K HA 0.145 4.465 4.320 0.000 0.000 0.265 236 K C -0.311 176.324 176.600 0.058 0.000 0.948 236 K CA -0.791 55.504 56.287 0.013 0.000 0.842 236 K CB 2.050 34.590 32.500 0.066 0.000 1.392 236 K HN 0.591 nan 8.250 nan 0.000 0.436 237 S N 0.290 116.021 115.700 0.052 0.000 3.614 237 S HA -0.180 4.290 4.470 0.000 0.000 0.360 237 S C 0.045 174.685 174.600 0.066 0.000 1.023 237 S CA 0.411 58.667 58.200 0.094 0.000 1.114 237 S CB -1.602 61.713 63.200 0.191 0.000 0.907 237 S HN 0.551 nan 8.310 nan 0.000 0.470 238 c N 1.823 120.428 118.600 0.009 0.000 2.604 238 c HA 0.696 5.266 4.570 0.000 0.000 0.396 238 c C 1.025 175.114 174.090 -0.003 0.000 1.282 238 c CA -0.490 55.824 56.329 -0.025 0.000 2.292 238 c CB 1.193 43.674 42.510 -0.048 0.000 2.633 238 c HN 0.688 nan 8.230 nan 0.000 0.620 239 S N 0.458 116.150 115.700 -0.014 0.000 2.557 239 S HA 0.680 5.150 4.470 0.000 0.000 0.291 239 S C -0.350 174.365 174.600 0.192 0.000 1.116 239 S CA -0.540 57.725 58.200 0.109 0.000 0.992 239 S CB 1.482 64.816 63.200 0.224 0.000 1.028 239 S HN 0.765 nan 8.310 nan 0.000 0.484 240 V N 0.697 120.751 119.914 0.233 0.000 2.975 240 V HA 1.010 5.130 4.120 0.000 0.000 0.318 240 V C -0.066 176.204 176.094 0.293 0.000 1.077 240 V CA -0.637 61.813 62.300 0.250 0.000 1.000 240 V CB 1.746 33.621 31.823 0.086 0.000 1.066 240 V HN 0.746 nan 8.190 nan 0.000 0.452 241 S N 1.121 116.957 115.700 0.226 0.000 2.535 241 S HA 0.729 5.199 4.470 0.000 0.000 0.272 241 S C -0.475 174.158 174.600 0.055 0.000 1.149 241 S CA -0.025 58.243 58.200 0.113 0.000 0.888 241 S CB 1.513 64.713 63.200 0.000 0.000 1.110 241 S HN 2.020 nan 8.310 nan 0.000 0.463 242 A N 3.558 126.368 122.820 -0.017 0.000 2.395 242 A HA 0.580 4.900 4.320 0.000 0.000 0.286 242 A C 0.642 178.192 177.584 -0.057 0.000 1.193 242 A CA 0.109 52.071 52.037 -0.126 0.000 0.852 242 A CB -0.704 18.035 19.000 -0.436 0.000 1.118 242 A HN 1.012 nan 8.150 nan 0.000 0.524 243 T N 0.454 115.008 114.554 -0.001 0.000 2.950 243 T HA 0.594 4.944 4.350 0.000 0.000 0.288 243 T C -2.387 172.226 174.700 -0.144 0.000 1.035 243 T CA -1.960 60.005 62.100 -0.225 0.000 1.028 243 T CB 1.608 70.388 68.868 -0.147 0.000 1.109 243 T HN 0.165 nan 8.240 nan 0.000 0.514 244 P HA 0.165 nan 4.420 nan 0.000 0.230 244 P C 0.890 178.222 177.300 0.053 0.000 1.158 244 P CA 0.574 63.622 63.100 -0.087 0.000 0.769 244 P CB -0.005 31.561 31.700 -0.224 0.000 0.807 245 L N -3.163 117.974 121.223 -0.143 0.000 2.607 245 L HA 0.365 4.705 4.340 0.000 0.000 0.228 245 L C 1.325 177.751 176.870 -0.740 0.000 1.123 245 L CA 0.175 54.874 54.840 -0.235 0.000 0.890 245 L CB -0.155 41.802 42.059 -0.170 0.000 1.103 245 L HN 0.114 nan 8.230 nan 0.000 0.468 246 G N -1.030 107.193 108.800 -0.962 0.000 2.249 246 G HA2 -0.120 3.840 3.960 0.000 0.000 0.089 246 G HA3 -0.120 3.840 3.960 0.000 0.000 0.089 246 G C -1.290 173.374 174.900 -0.394 0.000 1.206 246 G CA -0.386 43.952 45.100 -1.269 0.000 1.190 246 G HN -0.093 nan 8.290 nan 0.000 0.454 247 c N 1.931 120.355 118.600 -0.293 0.000 2.335 247 c HA 0.640 5.210 4.570 0.000 0.000 0.318 247 c C -0.521 173.518 174.090 -0.085 0.000 1.150 247 c CA -0.802 55.470 56.329 -0.095 0.000 1.466 247 c CB -0.322 42.144 42.510 -0.073 0.000 2.024 247 c HN 0.539 nan 8.230 nan 0.000 0.429 248 D N 2.821 123.229 120.400 0.012 0.000 2.350 248 D HA 0.446 5.086 4.640 0.000 0.000 0.249 248 D C -0.090 176.337 176.300 0.212 0.000 1.119 248 D CA 0.580 54.640 54.000 0.101 0.000 0.886 248 D CB 0.733 41.709 40.800 0.293 0.000 1.195 248 D HN 0.515 nan 8.370 nan 0.000 0.437 249 M N 2.817 122.475 119.600 0.096 0.000 2.530 249 M HA 0.528 5.008 4.480 0.000 0.000 0.307 249 M C -2.024 174.235 176.300 -0.068 0.000 1.161 249 M CA -1.092 54.242 55.300 0.058 0.000 0.903 249 M CB 1.793 34.425 32.600 0.053 0.000 1.711 249 M HN 0.292 nan 8.290 nan 0.000 0.451 250 L N 4.674 125.704 121.223 -0.321 0.000 2.376 250 L HA 0.747 5.087 4.340 0.000 0.000 0.275 250 L C -1.944 174.766 176.870 -0.268 0.000 0.987 250 L CA 0.060 54.638 54.840 -0.436 0.000 0.828 250 L CB 1.600 43.017 42.059 -1.070 0.000 1.249 250 L HN 0.903 nan 8.230 nan 0.000 0.409 251 c N 1.520 120.018 118.600 -0.170 0.000 2.971 251 c HA 0.776 5.346 4.570 0.000 0.000 0.310 251 c C -0.145 173.848 174.090 -0.161 0.000 1.285 251 c CA -0.677 55.576 56.329 -0.127 0.000 1.593 251 c CB 2.365 44.828 42.510 -0.079 0.000 2.076 251 c HN 0.836 nan 8.230 nan 0.000 0.472 252 S N 1.028 116.633 115.700 -0.159 0.000 2.437 252 S HA 0.393 4.863 4.470 0.000 0.000 0.305 252 S C -0.691 173.802 174.600 -0.178 0.000 1.109 252 S CA -0.477 57.565 58.200 -0.263 0.000 1.099 252 S CB 0.553 63.487 63.200 -0.443 0.000 1.004 252 S HN 0.547 nan 8.310 nan 0.000 0.475 253 K N 2.578 122.872 120.400 -0.177 0.000 2.262 253 K HA 0.405 4.725 4.320 0.000 0.000 0.282 253 K C -0.128 176.403 176.600 -0.116 0.000 1.066 253 K CA -0.545 55.675 56.287 -0.110 0.000 0.901 253 K CB 0.904 33.353 32.500 -0.085 0.000 1.089 253 K HN 0.482 nan 8.250 nan 0.000 0.476 254 V N 0.139 120.019 119.914 -0.056 0.000 2.612 254 V HA 0.508 4.628 4.120 0.000 0.000 0.301 254 V C 0.489 176.577 176.094 -0.011 0.000 1.046 254 V CA -0.401 61.880 62.300 -0.032 0.000 0.946 254 V CB 1.552 33.416 31.823 0.067 0.000 1.003 254 V HN 0.896 nan 8.190 nan 0.000 0.459 255 T N -0.698 113.834 114.554 -0.036 0.000 3.262 255 T HA 0.393 4.743 4.350 0.000 0.000 0.300 255 T C 0.022 174.688 174.700 -0.056 0.000 0.959 255 T CA 0.349 62.432 62.100 -0.028 0.000 0.936 255 T CB -0.528 68.321 68.868 -0.031 0.000 1.169 255 T HN 1.110 nan 8.240 nan 0.000 0.532 256 E N 0.489 120.632 120.200 -0.094 0.000 2.423 256 E HA 0.459 4.809 4.350 0.000 0.000 0.280 256 E C -0.804 175.640 176.600 -0.259 0.000 1.030 256 E CA -1.063 55.251 56.400 -0.143 0.000 0.812 256 E CB 0.898 30.546 29.700 -0.086 0.000 1.313 256 E HN 0.115 nan 8.360 nan 0.000 0.456 257 T N -2.023 112.331 114.554 -0.333 0.000 2.701 257 T HA 0.037 4.387 4.350 0.000 0.000 0.303 257 T C 1.071 175.724 174.700 -0.079 0.000 1.030 257 T CA 0.362 62.212 62.100 -0.416 0.000 1.010 257 T CB 1.254 69.994 68.868 -0.214 0.000 1.007 257 T HN 0.746 nan 8.240 nan 0.000 0.532 258 E N 0.239 120.480 120.200 0.069 0.000 2.051 258 E HA -0.204 4.146 4.350 0.000 0.000 0.192 258 E C 1.967 178.623 176.600 0.093 0.000 0.991 258 E CA 1.336 57.775 56.400 0.066 0.000 0.799 258 E CB -0.064 29.684 29.700 0.080 0.000 0.748 258 E HN 0.722 nan 8.360 nan 0.000 0.449 259 E N 0.825 121.130 120.200 0.174 0.000 2.058 259 E HA -0.229 4.121 4.350 0.000 0.000 0.194 259 E C 2.011 178.704 176.600 0.154 0.000 0.997 259 E CA 1.387 57.930 56.400 0.238 0.000 0.801 259 E CB -0.327 29.517 29.700 0.240 0.000 0.746 259 E HN 0.508 nan 8.360 nan 0.000 0.450 260 E N 0.730 120.976 120.200 0.077 0.000 2.077 260 E HA -0.194 4.156 4.350 0.000 0.000 0.193 260 E C 1.828 178.441 176.600 0.021 0.000 0.989 260 E CA 1.273 57.697 56.400 0.040 0.000 0.800 260 E CB -0.102 29.595 29.700 -0.005 0.000 0.746 260 E HN 0.172 nan 8.360 nan 0.000 0.452 261 D N -0.188 120.204 120.400 -0.014 0.000 2.224 261 D HA -0.149 4.491 4.640 0.000 0.000 0.205 261 D C 1.223 177.467 176.300 -0.093 0.000 0.965 261 D CA 0.652 54.610 54.000 -0.070 0.000 0.852 261 D CB -0.073 40.664 40.800 -0.104 0.000 0.947 261 D HN 0.126 nan 8.370 nan 0.000 0.494 262 Y N 0.448 120.694 120.300 -0.091 0.000 2.632 262 Y HA 0.133 4.683 4.550 0.000 0.000 0.301 262 Y C 1.461 177.351 175.900 -0.016 0.000 1.172 262 Y CA 0.835 58.864 58.100 -0.118 0.000 1.328 262 Y CB -0.001 38.262 38.460 -0.328 0.000 1.016 262 Y HN 0.160 nan 8.280 nan 0.000 0.529 263 N N -1.380 117.394 118.700 0.123 0.000 2.171 263 N HA 0.017 4.758 4.740 0.000 0.000 0.212 263 N C 0.028 175.568 175.510 0.050 0.000 1.184 263 N CA 0.311 53.419 53.050 0.096 0.000 0.888 263 N CB 0.418 38.961 38.487 0.092 0.000 1.038 263 N HN 0.057 nan 8.380 nan 0.000 0.517 264 S N 0.899 116.611 115.700 0.020 0.000 2.494 264 S HA 0.396 4.866 4.470 0.000 0.000 0.312 264 S C 1.438 176.041 174.600 0.005 0.000 1.121 264 S CA -0.456 57.743 58.200 -0.002 0.000 1.068 264 S CB 1.209 64.388 63.200 -0.036 0.000 1.141 264 S HN 0.237 nan 8.310 nan 0.000 0.527 265 A N 4.636 127.468 122.820 0.019 0.000 1.969 265 A HA -0.104 4.216 4.320 0.000 0.000 0.223 265 A C 1.356 178.955 177.584 0.026 0.000 1.218 265 A CA 1.972 54.026 52.037 0.027 0.000 0.667 265 A CB -1.713 17.301 19.000 0.024 0.000 0.826 265 A HN 1.488 nan 8.150 nan 0.000 0.472 266 V N -2.533 117.386 119.914 0.009 0.000 2.924 266 V HA 0.370 4.490 4.120 0.000 0.000 0.305 266 V C -2.067 174.019 176.094 -0.014 0.000 1.073 266 V CA -2.171 60.132 62.300 0.004 0.000 1.098 266 V CB 0.120 31.935 31.823 -0.012 0.000 1.000 266 V HN 0.358 nan 8.190 nan 0.000 0.484 267 P HA 0.142 nan 4.420 nan 0.000 0.272 267 P C -0.154 177.045 177.300 -0.168 0.000 1.223 267 P CA -0.050 63.026 63.100 -0.041 0.000 0.784 267 P CB 0.349 32.071 31.700 0.037 0.000 0.923 268 T N 3.205 117.568 114.554 -0.317 0.000 2.834 268 T HA 0.103 4.453 4.350 0.000 0.000 0.298 268 T C 0.484 174.938 174.700 -0.411 0.000 0.966 268 T CA -0.309 61.523 62.100 -0.446 0.000 1.141 268 T CB -0.056 68.336 68.868 -0.792 0.000 0.905 268 T HN 0.278 nan 8.240 nan 0.000 0.535 269 L N 4.637 125.682 121.223 -0.297 0.000 2.456 269 L HA 0.361 4.701 4.340 0.000 0.000 0.272 269 L C -0.242 176.464 176.870 -0.273 0.000 1.189 269 L CA 0.554 55.256 54.840 -0.229 0.000 0.846 269 L CB 0.199 42.168 42.059 -0.150 0.000 1.111 269 L HN 0.772 nan 8.230 nan 0.000 0.475 270 M N 3.983 123.448 119.600 -0.225 0.000 2.618 270 M HA 0.675 5.155 4.480 0.000 0.000 0.281 270 M C -0.996 175.236 176.300 -0.113 0.000 1.267 270 M CA -0.655 54.517 55.300 -0.214 0.000 0.845 270 M CB 2.283 34.705 32.600 -0.296 0.000 1.732 270 M HN 0.624 nan 8.290 nan 0.000 0.461 271 A N 0.276 123.044 122.820 -0.087 0.000 2.486 271 A HA 0.572 4.892 4.320 0.000 0.000 0.300 271 A C -1.911 175.682 177.584 0.014 0.000 1.048 271 A CA -0.586 51.438 52.037 -0.021 0.000 0.696 271 A CB 1.298 20.293 19.000 -0.008 0.000 1.278 271 A HN 0.954 nan 8.150 nan 0.000 0.405 272 H N 1.678 120.711 119.070 -0.062 0.000 2.597 272 H HA 0.573 5.129 4.556 0.000 0.000 0.303 272 H C 0.126 175.416 175.328 -0.064 0.000 1.057 272 H CA 0.206 56.214 56.048 -0.067 0.000 1.261 272 H CB 0.974 30.713 29.762 -0.038 0.000 1.397 272 H HN 0.857 nan 8.280 nan 0.000 0.461 273 G N 3.543 112.138 108.800 -0.342 0.000 2.932 273 G HA2 0.503 4.463 3.960 0.000 0.000 0.283 273 G HA3 0.503 4.463 3.960 0.000 0.000 0.283 273 G C -1.186 173.292 174.900 -0.703 0.000 1.336 273 G CA -1.012 43.772 45.100 -0.525 0.000 1.056 273 G HN 0.684 nan 8.290 nan 0.000 0.522 274 R N -0.447 119.475 120.500 -0.965 0.000 2.647 274 R HA 0.220 4.560 4.340 0.000 0.000 0.260 274 R C -2.202 173.738 176.300 -0.600 0.000 1.154 274 R CA -0.754 54.974 56.100 -0.621 0.000 1.029 274 R CB 1.320 31.355 30.300 -0.442 0.000 1.262 274 R HN 0.531 nan 8.270 nan 0.000 0.437 275 L N 4.487 125.495 121.223 -0.359 0.000 2.268 275 L HA 0.535 4.875 4.340 0.000 0.000 0.289 275 L C 0.239 176.946 176.870 -0.271 0.000 1.064 275 L CA 0.328 55.047 54.840 -0.202 0.000 0.824 275 L CB 1.066 43.080 42.059 -0.074 0.000 1.202 275 L HN 0.742 nan 8.230 nan 0.000 0.433 276 G N 3.182 111.843 108.800 -0.231 0.000 2.606 276 G HA2 0.135 4.095 3.960 0.000 0.000 0.252 276 G HA3 0.135 4.095 3.960 0.000 0.000 0.252 276 G C 0.400 175.137 174.900 -0.272 0.000 1.206 276 G CA -0.427 44.485 45.100 -0.314 0.000 0.861 276 G HN 0.641 nan 8.290 nan 0.000 0.561 277 F N 0.108 119.968 119.950 -0.151 0.000 2.408 277 F HA -0.036 4.491 4.527 0.000 0.000 0.300 277 F C 2.488 178.221 175.800 -0.111 0.000 1.090 277 F CA 1.243 59.141 58.000 -0.170 0.000 1.427 277 F CB 0.030 38.906 39.000 -0.206 0.000 1.070 277 F HN 0.528 nan 8.300 nan 0.000 0.549 278 D N -1.132 119.309 120.400 0.069 0.000 2.340 278 D HA 0.098 4.738 4.640 0.000 0.000 0.220 278 D C 1.969 178.280 176.300 0.019 0.000 1.039 278 D CA 1.041 55.065 54.000 0.040 0.000 0.866 278 D CB 0.020 40.841 40.800 0.035 0.000 0.913 278 D HN 0.365 nan 8.370 nan 0.000 0.523 279 G N 0.206 109.007 108.800 0.001 0.000 2.234 279 G HA2 -0.265 3.695 3.960 0.000 0.000 0.235 279 G HA3 -0.265 3.695 3.960 0.000 0.000 0.235 279 G C 0.235 175.131 174.900 -0.007 0.000 0.997 279 G CA -0.026 45.071 45.100 -0.004 0.000 0.623 279 G HN 0.446 nan 8.290 nan 0.000 0.514 280 Q N -0.352 119.449 119.800 0.002 0.000 2.299 280 Q HA 0.558 4.898 4.340 0.000 0.000 0.246 280 Q C -0.755 175.217 176.000 -0.047 0.000 0.935 280 Q CA -0.466 55.324 55.803 -0.022 0.000 0.887 280 Q CB 1.527 30.290 28.738 0.041 0.000 1.223 280 Q HN 0.462 nan 8.270 nan 0.000 0.439 281 Y N 1.890 122.014 120.300 -0.293 0.000 2.409 281 Y HA 0.336 4.886 4.550 0.000 0.000 0.339 281 Y C -0.806 174.777 175.900 -0.528 0.000 1.033 281 Y CA -0.517 57.418 58.100 -0.274 0.000 1.094 281 Y CB 1.203 39.541 38.460 -0.204 0.000 1.210 281 Y HN 0.577 nan 8.280 nan 0.000 0.456 282 H N 4.050 122.850 119.070 -0.451 0.000 2.996 282 H HA 0.339 4.895 4.556 0.000 0.000 0.368 282 H C -1.420 173.658 175.328 -0.417 0.000 1.185 282 H CA -0.881 55.032 56.048 -0.226 0.000 1.160 282 H CB 2.427 32.069 29.762 -0.201 0.000 1.820 282 H HN 0.818 nan 8.280 nan 0.000 0.547 283 E N 0.922 121.118 120.200 -0.008 0.000 2.430 283 E HA 0.568 4.918 4.350 0.000 0.000 0.279 283 E C -1.458 175.143 176.600 0.002 0.000 1.003 283 E CA -1.212 55.159 56.400 -0.048 0.000 0.801 283 E CB 3.036 32.817 29.700 0.135 0.000 1.313 283 E HN 0.210 nan 8.360 nan 0.000 0.459 284 K N 1.246 121.642 120.400 -0.007 0.000 2.507 284 K HA 0.285 4.605 4.320 0.000 0.000 0.251 284 K C -1.526 175.089 176.600 0.026 0.000 0.943 284 K CA -0.512 55.786 56.287 0.019 0.000 0.794 284 K CB 1.570 34.087 32.500 0.028 0.000 1.188 284 K HN 0.516 nan 8.250 nan 0.000 0.428 285 D N 3.360 123.768 120.400 0.013 0.000 2.414 285 D HA 0.133 4.773 4.640 0.000 0.000 0.242 285 D C 0.040 176.341 176.300 0.002 0.000 1.129 285 D CA 0.163 54.162 54.000 -0.002 0.000 0.885 285 D CB 0.691 41.484 40.800 -0.013 0.000 1.198 285 D HN 0.446 nan 8.370 nan 0.000 0.437 286 L N 1.251 122.470 121.223 -0.006 0.000 2.379 286 L HA 0.162 4.502 4.340 0.000 0.000 0.269 286 L C 0.764 177.634 176.870 -0.000 0.000 1.084 286 L CA -0.691 54.151 54.840 0.004 0.000 0.802 286 L CB 0.766 42.835 42.059 0.017 0.000 1.175 286 L HN 0.266 nan 8.230 nan 0.000 0.448 287 D N 0.802 121.206 120.400 0.007 0.000 2.713 287 D HA 0.081 4.721 4.640 0.000 0.000 0.229 287 D C 1.230 177.546 176.300 0.027 0.000 1.136 287 D CA -0.330 53.674 54.000 0.007 0.000 1.010 287 D CB 0.368 41.168 40.800 0.001 0.000 1.084 287 D HN 0.363 nan 8.370 nan 0.000 0.495 288 V N 0.801 120.736 119.914 0.034 0.000 2.370 288 V HA -0.307 3.813 4.120 0.000 0.000 0.252 288 V C 2.219 178.361 176.094 0.080 0.000 1.068 288 V CA 2.361 64.710 62.300 0.082 0.000 1.061 288 V CB -2.018 29.793 31.823 -0.020 0.000 0.656 288 V HN 0.559 nan 8.190 nan 0.000 0.455 289 T N -2.930 111.646 114.554 0.038 0.000 2.869 289 T HA -0.191 4.159 4.350 0.000 0.000 0.270 289 T C 1.559 176.288 174.700 0.049 0.000 1.082 289 T CA 2.235 64.359 62.100 0.041 0.000 1.123 289 T CB -0.800 68.079 68.868 0.020 0.000 0.856 289 T HN 0.631 nan 8.240 nan 0.000 0.499 290 T N 0.520 115.097 114.554 0.038 0.000 3.085 290 T HA 0.310 4.660 4.350 0.000 0.000 0.241 290 T C 1.524 176.227 174.700 0.004 0.000 0.988 290 T CA 0.200 62.313 62.100 0.022 0.000 1.117 290 T CB -0.175 68.695 68.868 0.004 0.000 0.978 290 T HN 0.183 nan 8.240 nan 0.000 0.454 291 L N 0.943 122.160 121.223 -0.010 0.000 1.994 291 L HA 0.196 4.536 4.340 0.000 0.000 0.208 291 L C 0.637 177.344 176.870 -0.272 0.000 1.071 291 L CA 1.903 56.670 54.840 -0.123 0.000 0.745 291 L CB -0.655 41.365 42.059 -0.066 0.000 0.892 291 L HN 0.224 nan 8.230 nan 0.000 0.431 292 F N -0.099 119.783 119.950 -0.113 0.000 2.925 292 F HA 0.215 4.742 4.527 0.000 0.000 0.302 292 F C 1.815 177.708 175.800 0.155 0.000 1.189 292 F CA -0.052 57.850 58.000 -0.163 0.000 1.346 292 F CB -0.458 38.291 39.000 -0.418 0.000 0.954 292 F HN 0.241 nan 8.300 nan 0.000 0.506 293 E N 0.502 120.842 120.200 0.233 0.000 2.187 293 E HA -0.258 4.092 4.350 0.000 0.000 0.199 293 E C 0.620 177.366 176.600 0.243 0.000 1.004 293 E CA 1.853 58.370 56.400 0.195 0.000 0.813 293 E CB 0.066 29.830 29.700 0.108 0.000 0.736 293 E HN 0.283 nan 8.360 nan 0.000 0.468 294 D N -0.734 119.881 120.400 0.358 0.000 2.336 294 D HA 0.090 4.730 4.640 0.000 0.000 0.228 294 D C -1.031 175.307 176.300 0.064 0.000 1.120 294 D CA 0.164 54.260 54.000 0.160 0.000 0.839 294 D CB -0.140 40.671 40.800 0.018 0.000 0.932 294 D HN 0.178 nan 8.370 nan 0.000 0.509 295 W N -0.228 121.127 121.300 0.092 0.000 2.706 295 W HA 0.331 4.991 4.660 -0.000 0.000 0.346 295 W C 1.257 177.792 176.519 0.027 0.000 1.071 295 W CA -1.100 56.298 57.345 0.089 0.000 1.206 295 W CB 0.832 30.385 29.460 0.155 0.000 1.413 295 W HN -0.296 nan 8.180 nan 0.000 0.542 296 V N -0.912 119.128 119.914 0.210 0.000 3.661 296 V HA 0.756 4.876 4.120 0.000 0.000 0.271 296 V C 0.253 176.327 176.094 -0.034 0.000 1.315 296 V CA 0.502 62.852 62.300 0.083 0.000 1.072 296 V CB -0.334 31.541 31.823 0.088 0.000 0.830 296 V HN 0.675 nan 8.190 nan 0.000 0.443 297 A N 1.397 124.193 122.820 -0.040 0.000 2.594 297 A HA 0.780 5.100 4.320 0.000 0.000 0.296 297 A C -1.257 176.226 177.584 -0.169 0.000 1.056 297 A CA -0.157 51.709 52.037 -0.285 0.000 0.693 297 A CB 1.018 19.576 19.000 -0.737 0.000 1.278 297 A HN 0.964 nan 8.150 nan 0.000 0.408 298 N N 0.018 118.451 118.700 -0.446 0.000 2.666 298 N HA 0.631 5.371 4.740 0.000 0.000 0.260 298 N C -1.695 173.419 175.510 -0.661 0.000 1.077 298 N CA -0.692 52.081 53.050 -0.461 0.000 1.026 298 N CB 1.003 38.973 38.487 -0.862 0.000 1.653 298 N HN 0.445 nan 8.380 nan 0.000 0.533 299 Y N -0.505 119.524 120.300 -0.451 0.000 2.581 299 Y HA 0.653 5.203 4.550 0.000 0.000 0.345 299 Y C -2.581 173.275 175.900 -0.073 0.000 1.036 299 Y CA -2.446 55.486 58.100 -0.280 0.000 1.042 299 Y CB 1.489 39.819 38.460 -0.217 0.000 1.289 299 Y HN 0.391 nan 8.280 nan 0.000 0.471 300 P HA 0.125 nan 4.420 nan 0.000 0.272 300 P C 0.669 178.150 177.300 0.301 0.000 1.223 300 P CA 0.205 63.386 63.100 0.134 0.000 0.784 300 P CB 0.811 32.504 31.700 -0.012 0.000 0.923 301 G N 1.402 110.384 108.800 0.305 0.000 2.708 301 G HA2 -0.061 3.899 3.960 0.000 0.000 0.210 301 G HA3 -0.061 3.899 3.960 0.000 0.000 0.210 301 G C 0.899 175.921 174.900 0.205 0.000 1.141 301 G CA 0.801 46.064 45.100 0.271 0.000 0.788 301 G HN 0.636 nan 8.290 nan 0.000 0.531 302 V N -3.320 116.697 119.914 0.172 0.000 0.742 302 V HA -0.219 3.901 4.120 0.000 0.000 0.052 302 V C 0.958 177.067 176.094 0.025 0.000 2.606 302 V CA 1.950 64.297 62.300 0.080 0.000 3.582 302 V CB -1.736 30.121 31.823 0.057 0.000 1.239 302 V HN 1.235 nan 8.190 nan 0.000 1.110 303 G N 0.726 109.592 108.800 0.110 0.000 2.338 303 G HA2 0.644 4.604 3.960 0.000 0.000 0.298 303 G HA3 0.644 4.604 3.960 0.000 0.000 0.298 303 G C 0.593 175.674 174.900 0.301 0.000 1.140 303 G CA 0.129 45.349 45.100 0.199 0.000 0.860 303 G HN 1.901 nan 8.290 nan 0.000 0.470 304 G N 0.556 109.533 108.800 0.295 0.000 2.497 304 G HA2 0.431 4.391 3.960 0.000 0.000 0.228 304 G HA3 0.431 4.391 3.960 0.000 0.000 0.228 304 G C 0.726 175.816 174.900 0.317 0.000 1.190 304 G CA 0.392 45.678 45.100 0.311 0.000 0.857 304 G HN 0.900 nan 8.290 nan 0.000 0.526 305 G N -0.808 108.152 108.800 0.267 0.000 2.552 305 G HA2 0.610 4.570 3.960 0.000 0.000 0.318 305 G HA3 0.610 4.570 3.960 0.000 0.000 0.318 305 G C -0.486 174.420 174.900 0.009 0.000 1.240 305 G CA 0.220 45.347 45.100 0.045 0.000 1.002 305 G HN 1.016 nan 8.290 nan 0.000 0.493 306 S N -1.656 114.028 115.700 -0.026 0.000 2.599 306 S HA 0.633 5.103 4.470 0.000 0.000 0.287 306 S C -1.667 173.020 174.600 0.145 0.000 1.105 306 S CA -0.644 57.601 58.200 0.076 0.000 0.899 306 S CB 1.324 64.571 63.200 0.079 0.000 1.100 306 S HN 0.605 nan 8.310 nan 0.000 0.482 307 F N 4.726 124.703 119.950 0.045 0.000 2.391 307 F HA 0.730 5.257 4.527 0.000 0.000 0.359 307 F C -0.960 174.897 175.800 0.095 0.000 1.122 307 F CA -0.717 57.343 58.000 0.099 0.000 1.120 307 F CB 0.262 39.300 39.000 0.064 0.000 1.142 307 F HN 0.424 nan 8.300 nan 0.000 0.483 308 I N 5.913 126.201 120.570 -0.470 0.000 2.571 308 I HA 0.215 4.385 4.170 0.000 0.000 0.289 308 I C -0.832 175.042 176.117 -0.404 0.000 1.115 308 I CA -0.866 60.103 61.300 -0.551 0.000 1.045 308 I CB 1.895 39.421 38.000 -0.790 0.000 1.238 308 I HN 0.487 nan 8.210 nan 0.000 0.424 309 D N 4.958 125.100 120.400 -0.430 0.000 2.772 309 D HA -0.187 4.453 4.640 0.000 0.000 0.233 309 D C 1.070 177.270 176.300 -0.167 0.000 1.143 309 D CA 1.675 55.554 54.000 -0.203 0.000 0.700 309 D CB -0.748 40.014 40.800 -0.062 0.000 1.076 309 D HN 1.238 nan 8.370 nan 0.000 0.430 310 G N -0.341 108.227 108.800 -0.387 0.000 2.143 310 G HA2 -0.340 3.620 3.960 0.000 0.000 0.249 310 G HA3 -0.340 3.620 3.960 0.000 0.000 0.249 310 G C 0.267 175.221 174.900 0.090 0.000 0.981 310 G CA 0.560 45.684 45.100 0.040 0.000 0.665 310 G HN 0.538 nan 8.290 nan 0.000 0.528 311 R N -1.179 119.273 120.500 -0.081 0.000 2.771 311 R HA 0.693 5.033 4.340 0.000 0.000 0.274 311 R C -0.871 175.371 176.300 -0.097 0.000 0.987 311 R CA -0.725 55.311 56.100 -0.107 0.000 0.908 311 R CB 2.676 32.771 30.300 -0.342 0.000 1.213 311 R HN 0.334 nan 8.270 nan 0.000 0.468 312 V N 2.058 121.858 119.914 -0.190 0.000 2.472 312 V HA 0.502 4.622 4.120 0.000 0.000 0.290 312 V C -1.510 174.258 176.094 -0.544 0.000 1.037 312 V CA -0.562 61.644 62.300 -0.157 0.000 0.908 312 V CB 0.818 32.590 31.823 -0.086 0.000 0.985 312 V HN 0.639 nan 8.190 nan 0.000 0.454 313 W N 6.165 127.225 121.300 -0.401 0.000 2.417 313 W HA 0.705 5.365 4.660 0.000 0.000 0.315 313 W C -0.874 175.404 176.519 -0.401 0.000 1.045 313 W CA -0.667 56.500 57.345 -0.297 0.000 1.221 313 W CB 1.249 30.590 29.460 -0.197 0.000 1.309 313 W HN 0.372 nan 8.180 nan 0.000 0.453 314 F N 1.539 121.604 119.950 0.192 0.000 2.546 314 F HA 0.451 4.978 4.527 0.000 0.000 0.320 314 F C 0.492 176.405 175.800 0.189 0.000 1.076 314 F CA -1.349 56.758 58.000 0.178 0.000 0.928 314 F CB 2.070 41.140 39.000 0.117 0.000 1.189 314 F HN 0.155 nan 8.300 nan 0.000 0.465 315 S N 3.278 119.227 115.700 0.415 0.000 2.430 315 S HA 0.646 5.116 4.470 0.000 0.000 0.289 315 S C -0.829 173.962 174.600 0.317 0.000 1.143 315 S CA -0.500 57.889 58.200 0.316 0.000 1.067 315 S CB 0.301 63.669 63.200 0.281 0.000 0.964 315 S HN 0.760 nan 8.310 nan 0.000 0.485 316 V N 4.228 124.321 119.914 0.299 0.000 2.960 316 V HA 0.979 5.099 4.120 0.000 0.000 0.315 316 V C -1.178 175.167 176.094 0.418 0.000 1.087 316 V CA -0.863 61.623 62.300 0.310 0.000 0.982 316 V CB 1.430 33.363 31.823 0.184 0.000 1.039 316 V HN 1.030 nan 8.190 nan 0.000 0.437 317 Y N 1.595 122.017 120.300 0.204 0.000 2.689 317 Y HA 1.065 5.615 4.550 0.000 0.000 0.333 317 Y C -0.159 175.974 175.900 0.388 0.000 1.190 317 Y CA -0.850 57.445 58.100 0.326 0.000 1.063 317 Y CB 1.167 39.789 38.460 0.271 0.000 1.294 317 Y HN 1.650 nan 8.280 nan 0.000 0.466 318 G N -0.774 108.190 108.800 0.273 0.000 2.368 318 G HA2 0.473 4.433 3.960 0.000 0.000 0.269 318 G HA3 0.473 4.433 3.960 0.000 0.000 0.269 318 G C -1.207 173.989 174.900 0.493 0.000 1.291 318 G CA -0.287 44.922 45.100 0.182 0.000 0.903 318 G HN 1.359 nan 8.290 nan 0.000 0.483 319 G N -0.542 108.537 108.800 0.465 0.000 2.379 319 G HA2 0.630 4.590 3.960 0.000 0.000 0.327 319 G HA3 0.630 4.590 3.960 0.000 0.000 0.327 319 G C -0.304 174.698 174.900 0.170 0.000 1.145 319 G CA -0.596 44.767 45.100 0.438 0.000 0.905 319 G HN 0.591 nan 8.290 nan 0.000 0.466 320 L N 1.201 122.402 121.223 -0.037 0.000 2.334 320 L HA 0.357 4.697 4.340 0.000 0.000 0.277 320 L C 0.814 177.634 176.870 -0.084 0.000 1.075 320 L CA -0.754 53.931 54.840 -0.257 0.000 0.804 320 L CB 1.602 43.436 42.059 -0.376 0.000 1.174 320 L HN 0.436 nan 8.230 nan 0.000 0.438 321 K N 5.617 125.965 120.400 -0.088 0.000 2.336 321 K HA 0.141 4.461 4.320 0.000 0.000 0.290 321 K C -2.135 174.447 176.600 -0.030 0.000 1.067 321 K CA -1.484 54.794 56.287 -0.015 0.000 0.962 321 K CB 0.459 32.965 32.500 0.010 0.000 1.008 321 K HN 0.229 nan 8.250 nan 0.000 0.467 322 P HA -0.085 nan 4.420 nan 0.000 0.262 322 P C -0.714 176.580 177.300 -0.009 0.000 1.182 322 P CA 0.381 63.477 63.100 -0.007 0.000 0.761 322 P CB 0.596 32.303 31.700 0.013 0.000 0.795 323 N N -1.388 117.303 118.700 -0.016 0.000 2.980 323 N HA -0.130 4.610 4.740 0.000 0.000 0.213 323 N C 0.039 175.540 175.510 -0.016 0.000 0.892 323 N CA 1.438 54.480 53.050 -0.013 0.000 1.025 323 N CB -1.994 36.491 38.487 -0.003 0.000 1.030 323 N HN 0.672 nan 8.380 nan 0.000 0.585 324 S N 0.148 115.833 115.700 -0.025 0.000 2.592 324 S HA 0.446 4.916 4.470 0.000 0.000 0.271 324 S C -1.364 173.217 174.600 -0.032 0.000 1.326 324 S CA -0.876 57.309 58.200 -0.024 0.000 1.024 324 S CB 1.873 65.054 63.200 -0.031 0.000 0.921 324 S HN -0.147 nan 8.310 nan 0.000 0.527 325 P HA -0.147 nan 4.420 nan 0.000 0.217 325 P C 1.580 178.860 177.300 -0.032 0.000 1.162 325 P CA 1.780 64.870 63.100 -0.017 0.000 0.901 325 P CB -0.199 31.499 31.700 -0.004 0.000 0.793 326 S N -1.162 114.512 115.700 -0.044 0.000 2.420 326 S HA -0.221 4.249 4.470 0.000 0.000 0.237 326 S C 1.716 176.249 174.600 -0.111 0.000 1.023 326 S CA 1.778 59.934 58.200 -0.075 0.000 0.991 326 S CB -1.051 62.078 63.200 -0.118 0.000 0.792 326 S HN 0.317 nan 8.310 nan 0.000 0.488 327 D N 0.648 120.982 120.400 -0.111 0.000 2.162 327 D HA -0.063 4.577 4.640 0.000 0.000 0.205 327 D C 2.244 178.505 176.300 -0.064 0.000 0.964 327 D CA 1.573 55.513 54.000 -0.100 0.000 0.847 327 D CB -0.220 40.526 40.800 -0.090 0.000 0.988 327 D HN 0.470 nan 8.370 nan 0.000 0.480 328 T N -1.423 113.103 114.554 -0.047 0.000 2.915 328 T HA -0.141 4.209 4.350 0.000 0.000 0.269 328 T C 2.098 176.776 174.700 -0.036 0.000 1.071 328 T CA 1.437 63.516 62.100 -0.035 0.000 1.132 328 T CB -0.835 68.018 68.868 -0.025 0.000 0.878 328 T HN 0.086 nan 8.240 nan 0.000 0.479 329 V N -0.783 119.108 119.914 -0.038 0.000 2.809 329 V HA 0.077 4.197 4.120 0.000 0.000 0.256 329 V C 1.904 177.971 176.094 -0.046 0.000 1.080 329 V CA 0.965 63.244 62.300 -0.034 0.000 1.102 329 V CB -0.765 31.042 31.823 -0.026 0.000 0.705 329 V HN 0.340 nan 8.190 nan 0.000 0.475 330 Q N 0.647 120.412 119.800 -0.059 0.000 2.246 330 Q HA 0.255 4.595 4.340 0.000 0.000 0.202 330 Q C 0.193 176.132 176.000 -0.103 0.000 0.883 330 Q CA 0.019 55.772 55.803 -0.084 0.000 0.952 330 Q CB 0.507 29.196 28.738 -0.081 0.000 1.078 330 Q HN 0.764 nan 8.270 nan 0.000 0.493 331 E N 0.075 120.233 120.200 -0.069 0.000 2.166 331 E HA 0.295 4.645 4.350 0.000 0.000 0.279 331 E C 0.820 177.393 176.600 -0.044 0.000 1.095 331 E CA 0.782 57.149 56.400 -0.056 0.000 0.888 331 E CB 0.048 29.726 29.700 -0.037 0.000 1.041 331 E HN 0.395 nan 8.360 nan 0.000 0.414 332 G N 4.369 113.147 108.800 -0.037 0.000 2.234 332 G HA2 -0.279 3.681 3.960 0.000 0.000 0.235 332 G HA3 -0.279 3.681 3.960 0.000 0.000 0.235 332 G C 0.011 174.963 174.900 0.087 0.000 0.997 332 G CA 0.069 45.185 45.100 0.027 0.000 0.623 332 G HN 0.483 nan 8.290 nan 0.000 0.514 333 K N 0.502 120.878 120.400 -0.040 0.000 2.249 333 K HA 0.607 4.927 4.320 0.000 0.000 0.280 333 K C -0.026 176.479 176.600 -0.158 0.000 1.033 333 K CA 0.080 56.298 56.287 -0.114 0.000 0.946 333 K CB 0.791 33.204 32.500 -0.145 0.000 1.005 333 K HN 0.710 nan 8.250 nan 0.000 0.469 334 Y N -1.996 118.159 120.300 -0.242 0.000 2.930 334 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 334 Y C -1.672 174.192 175.900 -0.060 0.000 1.416 334 Y CA -1.287 56.698 58.100 -0.192 0.000 1.091 334 Y CB 0.935 39.327 38.460 -0.112 0.000 1.631 334 Y HN 0.225 nan 8.280 nan 0.000 0.436 335 V N 1.491 121.476 119.914 0.118 0.000 3.077 335 V HA 0.556 4.676 4.120 0.000 0.000 0.299 335 V C -1.564 174.489 176.094 -0.068 0.000 1.276 335 V CA -0.964 61.217 62.300 -0.197 0.000 0.993 335 V CB 2.376 33.938 31.823 -0.435 0.000 1.076 335 V HN 0.708 nan 8.190 nan 0.000 0.434 336 I N 5.407 125.863 120.570 -0.190 0.000 2.437 336 I HA 0.408 4.578 4.170 0.000 0.000 0.279 336 I C -1.447 174.594 176.117 -0.127 0.000 1.028 336 I CA -0.542 60.741 61.300 -0.028 0.000 1.142 336 I CB 1.267 39.297 38.000 0.050 0.000 1.266 336 I HN 0.462 nan 8.210 nan 0.000 0.461 337 Y N 5.706 126.047 120.300 0.069 0.000 2.326 337 Y HA 0.416 4.966 4.550 0.000 0.000 0.337 337 Y C 0.371 176.356 175.900 0.142 0.000 1.023 337 Y CA -0.938 57.033 58.100 -0.213 0.000 1.143 337 Y CB 0.982 38.717 38.460 -1.208 0.000 1.183 337 Y HN 0.377 nan 8.280 nan 0.000 0.485 338 K N 3.304 123.913 120.400 0.348 0.000 2.166 338 K HA 0.558 4.878 4.320 0.000 0.000 0.245 338 K C -0.025 176.815 176.600 0.400 0.000 0.967 338 K CA -1.258 55.233 56.287 0.340 0.000 0.863 338 K CB 1.482 34.097 32.500 0.192 0.000 1.107 338 K HN 0.415 nan 8.250 nan 0.000 0.436 339 R N 0.651 121.335 120.500 0.307 0.000 2.726 339 R HA -0.007 4.333 4.340 0.000 0.000 0.272 339 R C 1.138 177.567 176.300 0.214 0.000 1.097 339 R CA 0.002 56.247 56.100 0.240 0.000 1.198 339 R CB -0.203 30.188 30.300 0.151 0.000 1.114 339 R HN 0.716 nan 8.270 nan 0.000 0.550 340 Y N 1.213 121.560 120.300 0.079 0.000 2.109 340 Y HA -0.196 4.354 4.550 0.000 0.000 0.281 340 Y C 1.957 177.885 175.900 0.046 0.000 1.113 340 Y CA 1.953 60.086 58.100 0.054 0.000 1.098 340 Y CB -0.358 38.123 38.460 0.036 0.000 0.996 340 Y HN 0.586 nan 8.280 nan 0.000 0.485 341 N N 0.526 119.065 118.700 -0.270 0.000 2.131 341 N HA -0.120 4.620 4.740 0.000 0.000 0.190 341 N C -0.101 175.323 175.510 -0.142 0.000 1.055 341 N CA 1.068 53.908 53.050 -0.350 0.000 0.853 341 N CB -0.902 37.496 38.487 -0.148 0.000 1.035 341 N HN 0.331 nan 8.380 nan 0.000 0.440 342 D N -0.248 120.130 120.400 -0.036 0.000 2.405 342 D HA 0.007 4.647 4.640 0.000 0.000 0.232 342 D C -0.547 175.756 176.300 0.005 0.000 1.240 342 D CA 1.151 55.151 54.000 -0.001 0.000 0.881 342 D CB 0.446 41.266 40.800 0.034 0.000 1.222 342 D HN 0.205 nan 8.370 nan 0.000 0.482 343 T N 0.195 114.758 114.554 0.015 0.000 2.993 343 T HA 0.246 4.596 4.350 0.000 0.000 0.312 343 T C -0.867 173.852 174.700 0.030 0.000 1.115 343 T CA -0.676 61.437 62.100 0.023 0.000 1.027 343 T CB 1.080 69.951 68.868 0.006 0.000 1.116 343 T HN 0.531 nan 8.240 nan 0.000 0.464 344 c N 5.011 123.634 118.600 0.038 0.000 2.576 344 c HA 0.368 4.938 4.570 0.000 0.000 0.401 344 c C -0.805 173.303 174.090 0.030 0.000 1.314 344 c CA -1.306 55.043 56.329 0.033 0.000 1.855 344 c CB -0.266 42.258 42.510 0.023 0.000 2.537 344 c HN 0.735 nan 8.230 nan 0.000 0.578 345 P HA -0.006 nan 4.420 nan 0.000 0.208 345 P C -0.084 177.242 177.300 0.044 0.000 1.200 345 P CA 0.840 63.959 63.100 0.032 0.000 0.924 345 P CB -0.210 31.510 31.700 0.032 0.000 0.774 346 D N 0.668 121.111 120.400 0.071 0.000 2.740 346 D HA -0.139 4.501 4.640 0.000 0.000 0.126 346 D C 0.351 176.709 176.300 0.098 0.000 0.965 346 D CA 0.994 55.070 54.000 0.127 0.000 0.537 346 D CB -0.016 40.902 40.800 0.197 0.000 0.956 346 D HN 0.167 nan 8.370 nan 0.000 0.404 347 E N 1.370 121.642 120.200 0.119 0.000 2.418 347 E HA -0.081 4.269 4.350 0.000 0.000 0.261 347 E C 0.939 177.582 176.600 0.071 0.000 1.070 347 E CA -0.062 56.386 56.400 0.081 0.000 0.931 347 E CB 0.477 30.223 29.700 0.076 0.000 0.954 347 E HN 0.370 nan 8.360 nan 0.000 0.439 348 Q N 1.268 121.093 119.800 0.042 0.000 2.226 348 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 348 Q C 0.940 176.954 176.000 0.024 0.000 0.975 348 Q CA 1.473 57.293 55.803 0.028 0.000 0.866 348 Q CB 0.150 28.904 28.738 0.027 0.000 0.915 348 Q HN 0.424 nan 8.270 nan 0.000 0.440 349 D N -1.330 119.094 120.400 0.041 0.000 2.085 349 D HA -0.151 4.489 4.640 0.000 0.000 0.199 349 D C 1.427 177.763 176.300 0.060 0.000 0.981 349 D CA 0.947 54.971 54.000 0.040 0.000 0.834 349 D CB -0.387 40.442 40.800 0.048 0.000 0.992 349 D HN 0.279 nan 8.370 nan 0.000 0.457 350 Y N 2.060 122.330 120.300 -0.050 0.000 2.315 350 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 350 Y C 2.270 178.119 175.900 -0.084 0.000 1.154 350 Y CA 1.371 59.435 58.100 -0.060 0.000 1.229 350 Y CB -0.158 38.273 38.460 -0.048 0.000 0.980 350 Y HN 0.050 nan 8.280 nan 0.000 0.540 351 Q N -0.504 119.224 119.800 -0.121 0.000 2.033 351 Q HA -0.121 4.219 4.340 0.000 0.000 0.196 351 Q C 2.386 178.230 176.000 -0.260 0.000 0.970 351 Q CA 1.673 57.341 55.803 -0.225 0.000 0.828 351 Q CB -0.172 28.499 28.738 -0.112 0.000 0.895 351 Q HN 0.470 nan 8.270 nan 0.000 0.440 352 I N 0.600 121.054 120.570 -0.193 0.000 2.145 352 I HA -0.372 3.798 4.170 0.000 0.000 0.244 352 I C 2.674 178.521 176.117 -0.449 0.000 1.075 352 I CA 1.438 62.539 61.300 -0.331 0.000 1.332 352 I CB -0.378 37.512 38.000 -0.185 0.000 1.033 352 I HN 0.214 nan 8.210 nan 0.000 0.410 353 R N 0.534 120.865 120.500 -0.282 0.000 2.082 353 R HA -0.205 4.135 4.340 0.000 0.000 0.234 353 R C 2.497 178.637 176.300 -0.267 0.000 1.136 353 R CA 1.689 57.647 56.100 -0.236 0.000 0.935 353 R CB -0.105 30.122 30.300 -0.122 0.000 0.842 353 R HN 0.153 nan 8.270 nan 0.000 0.430 354 M N 0.194 119.588 119.600 -0.343 0.000 2.089 354 M HA -0.199 4.281 4.480 0.000 0.000 0.257 354 M C 2.426 178.585 176.300 -0.235 0.000 1.071 354 M CA 2.085 57.181 55.300 -0.339 0.000 1.096 354 M CB -1.234 31.060 32.600 -0.510 0.000 1.330 354 M HN 0.375 nan 8.290 nan 0.000 0.403 355 A N -0.193 122.459 122.820 -0.279 0.000 1.933 355 A HA -0.155 4.165 4.320 0.000 0.000 0.218 355 A C 2.245 179.837 177.584 0.013 0.000 1.175 355 A CA 1.378 53.354 52.037 -0.102 0.000 0.628 355 A CB -0.434 18.505 19.000 -0.102 0.000 0.814 355 A HN 0.366 nan 8.150 nan 0.000 0.444 356 K N 0.556 120.789 120.400 -0.280 0.000 2.057 356 K HA -0.106 4.214 4.320 0.000 0.000 0.207 356 K C 2.054 178.670 176.600 0.027 0.000 1.049 356 K CA 1.682 57.843 56.287 -0.211 0.000 0.931 356 K CB -0.472 31.846 32.500 -0.303 0.000 0.714 356 K HN 0.657 nan 8.250 nan 0.000 0.440 357 S N 0.291 115.994 115.700 0.005 0.000 2.575 357 S HA -0.005 4.465 4.470 0.000 0.000 0.215 357 S C 1.659 176.316 174.600 0.094 0.000 0.966 357 S CA 0.499 58.727 58.200 0.046 0.000 0.911 357 S CB -0.006 63.185 63.200 -0.016 0.000 0.780 357 S HN 0.226 nan 8.310 nan 0.000 0.514 358 S N 0.219 116.014 115.700 0.159 0.000 2.522 358 S HA 0.045 4.515 4.470 0.000 0.000 0.227 358 S C 1.033 175.620 174.600 -0.022 0.000 0.986 358 S CA 0.008 58.251 58.200 0.072 0.000 0.929 358 S CB -0.787 62.479 63.200 0.110 0.000 0.769 358 S HN 0.597 nan 8.310 nan 0.000 0.529 359 Y N 1.414 121.743 120.300 0.049 0.000 2.482 359 Y HA 0.420 4.970 4.550 0.000 0.000 0.270 359 Y C 1.200 177.124 175.900 0.040 0.000 1.152 359 Y CA -0.145 57.988 58.100 0.055 0.000 1.292 359 Y CB 0.147 38.640 38.460 0.055 0.000 1.070 359 Y HN 0.234 nan 8.280 nan 0.000 0.528 360 K N 1.161 121.655 120.400 0.155 0.000 3.202 360 K HA 0.217 4.537 4.320 0.000 0.000 0.206 360 K C -2.769 173.850 176.600 0.032 0.000 1.142 360 K CA -1.538 54.801 56.287 0.087 0.000 0.979 360 K CB 0.528 33.071 32.500 0.072 0.000 0.863 360 K HN -0.007 nan 8.250 nan 0.000 0.479 361 P HA -0.097 nan 4.420 nan 0.000 0.269 361 P C 0.730 177.975 177.300 -0.091 0.000 1.211 361 P CA 0.469 63.531 63.100 -0.062 0.000 0.781 361 P CB 0.818 32.451 31.700 -0.112 0.000 0.877 362 G N 1.362 110.101 108.800 -0.102 0.000 2.848 362 G HA2 -0.152 3.808 3.960 0.000 0.000 0.208 362 G HA3 -0.152 3.808 3.960 0.000 0.000 0.208 362 G C 1.600 176.404 174.900 -0.159 0.000 1.152 362 G CA -0.022 45.021 45.100 -0.095 0.000 0.789 362 G HN 0.538 nan 8.290 nan 0.000 0.531 363 R N -0.526 119.779 120.500 -0.324 0.000 2.115 363 R HA 0.048 4.388 4.340 0.000 0.000 0.226 363 R C 0.429 176.442 176.300 -0.478 0.000 1.100 363 R CA 0.793 56.587 56.100 -0.510 0.000 0.980 363 R CB -0.121 29.652 30.300 -0.878 0.000 0.875 363 R HN 0.280 nan 8.270 nan 0.000 0.445 364 F N 0.188 120.047 119.950 -0.152 0.000 2.928 364 F HA 0.408 4.935 4.527 0.000 0.000 0.337 364 F C 0.709 176.467 175.800 -0.069 0.000 1.259 364 F CA -0.754 57.136 58.000 -0.183 0.000 1.267 364 F CB 0.854 39.524 39.000 -0.550 0.000 0.986 364 F HN 0.181 nan 8.300 nan 0.000 0.507 365 G N 0.236 109.091 108.800 0.090 0.000 2.295 365 G HA2 -0.019 3.941 3.960 0.000 0.000 0.287 365 G HA3 -0.019 3.941 3.960 0.000 0.000 0.287 365 G C 1.263 176.199 174.900 0.061 0.000 1.055 365 G CA 0.398 45.542 45.100 0.073 0.000 0.922 365 G HN 1.316 nan 8.290 nan 0.000 0.503 366 G N -1.371 107.451 108.800 0.036 0.000 2.187 366 G HA2 -0.336 3.624 3.960 0.000 0.000 0.261 366 G HA3 -0.336 3.624 3.960 0.000 0.000 0.261 366 G C 0.683 175.619 174.900 0.060 0.000 1.000 366 G CA 1.178 46.300 45.100 0.036 0.000 0.718 366 G HN 0.894 nan 8.290 nan 0.000 0.519 367 K N -0.223 120.231 120.400 0.089 0.000 2.319 367 K HA 0.252 4.572 4.320 0.000 0.000 0.265 367 K C 0.787 177.452 176.600 0.109 0.000 1.000 367 K CA -0.674 55.678 56.287 0.108 0.000 0.943 367 K CB 0.628 33.228 32.500 0.168 0.000 0.950 367 K HN 0.320 nan 8.250 nan 0.000 0.485 368 R N 2.228 122.784 120.500 0.093 0.000 2.309 368 R HA 0.095 4.435 4.340 0.000 0.000 0.331 368 R C -0.500 175.883 176.300 0.138 0.000 1.116 368 R CA -0.201 55.962 56.100 0.104 0.000 0.970 368 R CB -0.487 29.837 30.300 0.041 0.000 1.024 368 R HN 0.317 nan 8.270 nan 0.000 0.472 369 I N 4.259 124.942 120.570 0.189 0.000 2.421 369 I HA 0.084 4.254 4.170 0.000 0.000 0.291 369 I C 0.286 176.553 176.117 0.250 0.000 1.089 369 I CA 0.485 61.937 61.300 0.253 0.000 1.354 369 I CB 0.830 38.978 38.000 0.246 0.000 1.413 369 I HN 0.587 nan 8.210 nan 0.000 0.513 370 Q N 5.033 124.983 119.800 0.250 0.000 2.248 370 Q HA 0.547 4.887 4.340 0.000 0.000 0.263 370 Q C -0.869 175.386 176.000 0.424 0.000 1.007 370 Q CA -0.722 55.222 55.803 0.236 0.000 0.877 370 Q CB 1.504 30.202 28.738 -0.066 0.000 1.315 370 Q HN 0.504 nan 8.270 nan 0.000 0.454 371 Q N 0.945 120.956 119.800 0.352 0.000 2.312 371 Q HA 0.832 5.172 4.340 0.000 0.000 0.263 371 Q C -1.881 174.333 176.000 0.358 0.000 0.995 371 Q CA -0.305 55.699 55.803 0.336 0.000 0.853 371 Q CB 1.755 30.587 28.738 0.157 0.000 1.300 371 Q HN 0.720 nan 8.270 nan 0.000 0.448 372 A N 3.640 126.675 122.820 0.358 0.000 2.602 372 A HA 0.791 5.111 4.320 0.000 0.000 0.290 372 A C -1.585 176.131 177.584 0.220 0.000 1.114 372 A CA -0.693 51.522 52.037 0.295 0.000 0.683 372 A CB 1.262 20.486 19.000 0.374 0.000 1.281 372 A HN 0.686 nan 8.150 nan 0.000 0.416 373 I N 0.935 121.613 120.570 0.180 0.000 2.466 373 I HA 0.405 4.575 4.170 0.000 0.000 0.289 373 I C -1.232 174.970 176.117 0.143 0.000 1.026 373 I CA -0.680 60.741 61.300 0.200 0.000 1.078 373 I CB 1.837 39.975 38.000 0.231 0.000 1.249 373 I HN 0.549 nan 8.210 nan 0.000 0.429 374 L N 7.077 128.387 121.223 0.145 0.000 2.296 374 L HA 0.596 4.936 4.340 0.000 0.000 0.286 374 L C 0.007 176.814 176.870 -0.104 0.000 1.023 374 L CA 0.146 55.001 54.840 0.025 0.000 0.812 374 L CB 1.585 43.700 42.059 0.094 0.000 1.223 374 L HN 0.670 nan 8.230 nan 0.000 0.421 375 S N 5.667 121.144 115.700 -0.371 0.000 2.501 375 S HA 0.856 5.326 4.470 0.000 0.000 0.301 375 S C -0.479 173.802 174.600 -0.532 0.000 1.096 375 S CA -0.710 56.991 58.200 -0.832 0.000 1.063 375 S CB 1.114 63.349 63.200 -1.607 0.000 1.042 375 S HN 0.562 nan 8.310 nan 0.000 0.494 376 I N 1.525 121.789 120.570 -0.509 0.000 2.730 376 I HA 0.463 4.633 4.170 0.000 0.000 0.298 376 I C -0.239 175.696 176.117 -0.303 0.000 1.089 376 I CA -0.961 60.122 61.300 -0.361 0.000 1.041 376 I CB 2.346 40.084 38.000 -0.438 0.000 1.235 376 I HN 0.672 nan 8.210 nan 0.000 0.423 377 K N 4.040 124.324 120.400 -0.194 0.000 2.276 377 K HA 0.384 4.704 4.320 0.000 0.000 0.283 377 K C -1.015 175.576 176.600 -0.016 0.000 1.044 377 K CA -0.372 55.859 56.287 -0.094 0.000 0.944 377 K CB 1.151 33.616 32.500 -0.058 0.000 1.012 377 K HN 0.414 nan 8.250 nan 0.000 0.472 378 V N 5.048 125.007 119.914 0.074 0.000 2.389 378 V HA 0.150 4.270 4.120 0.000 0.000 0.264 378 V C -0.016 176.134 176.094 0.092 0.000 1.049 378 V CA 0.132 62.512 62.300 0.133 0.000 0.932 378 V CB 0.168 32.145 31.823 0.257 0.000 1.011 378 V HN 0.991 nan 8.190 nan 0.000 0.475 379 S N 2.412 118.148 115.700 0.060 0.000 2.727 379 S HA 0.274 4.744 4.470 0.000 0.000 0.278 379 S C 0.906 175.504 174.600 -0.004 0.000 1.186 379 S CA 0.107 58.323 58.200 0.025 0.000 0.836 379 S CB 1.515 64.727 63.200 0.020 0.000 1.186 379 S HN 0.734 nan 8.310 nan 0.000 0.499 380 T N -1.158 113.380 114.554 -0.026 0.000 3.072 380 T HA 0.162 4.512 4.350 0.000 0.000 0.266 380 T C 0.629 175.292 174.700 -0.062 0.000 1.127 380 T CA 0.957 63.019 62.100 -0.063 0.000 1.107 380 T CB -0.414 68.414 68.868 -0.067 0.000 0.910 380 T HN 0.465 nan 8.240 nan 0.000 0.513 381 S N 1.499 117.183 115.700 -0.026 0.000 2.420 381 S HA 0.543 5.013 4.470 0.000 0.000 0.313 381 S C -0.080 174.537 174.600 0.028 0.000 1.079 381 S CA -0.814 57.377 58.200 -0.014 0.000 1.104 381 S CB 0.101 63.296 63.200 -0.008 0.000 0.969 381 S HN 0.422 nan 8.310 nan 0.000 0.471 382 L N 3.236 124.473 121.223 0.024 0.000 2.367 382 L HA 0.373 4.713 4.340 0.000 0.000 0.275 382 L C 1.442 178.435 176.870 0.204 0.000 1.129 382 L CA -0.015 54.902 54.840 0.130 0.000 0.839 382 L CB 0.385 42.403 42.059 -0.069 0.000 1.133 382 L HN 0.942 nan 8.230 nan 0.000 0.453 383 G N 1.941 110.957 108.800 0.360 0.000 2.136 383 G HA2 -0.264 3.696 3.960 0.000 0.000 0.242 383 G HA3 -0.264 3.696 3.960 0.000 0.000 0.242 383 G C 0.208 175.110 174.900 0.003 0.000 0.989 383 G CA -0.027 45.134 45.100 0.102 0.000 0.682 383 G HN 0.731 nan 8.290 nan 0.000 0.522 384 E N 0.789 120.990 120.200 0.001 0.000 2.166 384 E HA 0.375 4.725 4.350 0.000 0.000 0.279 384 E C 0.519 177.083 176.600 -0.061 0.000 1.095 384 E CA 0.220 56.606 56.400 -0.023 0.000 0.888 384 E CB 0.030 29.726 29.700 -0.008 0.000 1.041 384 E HN 0.316 nan 8.360 nan 0.000 0.414 385 D N 3.734 124.097 120.400 -0.060 0.000 2.828 385 D HA -0.118 4.522 4.640 0.000 0.000 0.241 385 D C -2.462 173.766 176.300 -0.120 0.000 1.142 385 D CA 0.167 54.121 54.000 -0.077 0.000 0.755 385 D CB -0.024 40.737 40.800 -0.066 0.000 1.014 385 D HN 0.271 nan 8.370 nan 0.000 0.420 386 P HA 0.398 nan 4.420 nan 0.000 0.276 386 P C -0.658 176.541 177.300 -0.169 0.000 1.244 386 P CA -0.600 62.399 63.100 -0.169 0.000 0.801 386 P CB 1.599 33.215 31.700 -0.140 0.000 1.006 387 V N 2.447 122.238 119.914 -0.205 0.000 2.655 387 V HA 0.165 4.285 4.120 0.000 0.000 0.301 387 V C -0.267 175.715 176.094 -0.186 0.000 1.082 387 V CA -0.686 61.505 62.300 -0.181 0.000 0.899 387 V CB 1.962 33.695 31.823 -0.150 0.000 1.014 387 V HN 0.417 nan 8.190 nan 0.000 0.429 388 L N 4.428 125.531 121.223 -0.200 0.000 2.334 388 L HA 0.792 5.132 4.340 0.000 0.000 0.277 388 L C 0.209 177.043 176.870 -0.061 0.000 1.075 388 L CA 0.858 55.581 54.840 -0.196 0.000 0.804 388 L CB 1.770 43.594 42.059 -0.393 0.000 1.174 388 L HN 0.760 nan 8.230 nan 0.000 0.438 389 T N 4.215 118.777 114.554 0.014 0.000 2.890 389 T HA 0.439 4.789 4.350 0.000 0.000 0.295 389 T C -0.829 173.940 174.700 0.116 0.000 0.993 389 T CA -0.347 61.795 62.100 0.070 0.000 0.979 389 T CB 1.154 70.085 68.868 0.106 0.000 0.967 389 T HN 0.286 nan 8.240 nan 0.000 0.441 390 V N 6.841 126.831 119.914 0.127 0.000 2.259 390 V HA 0.297 4.417 4.120 0.000 0.000 0.267 390 V C -1.733 174.422 176.094 0.102 0.000 1.051 390 V CA -1.858 60.544 62.300 0.171 0.000 0.830 390 V CB 0.152 32.098 31.823 0.206 0.000 1.080 390 V HN 0.701 nan 8.190 nan 0.000 0.467 391 P HA 0.109 nan 4.420 nan 0.000 0.266 391 P C -2.613 174.709 177.300 0.036 0.000 1.193 391 P CA -0.886 62.236 63.100 0.038 0.000 0.770 391 P CB 0.089 31.791 31.700 0.004 0.000 0.836 392 P HA 0.100 nan 4.420 nan 0.000 0.282 392 P C 0.271 177.576 177.300 0.009 0.000 1.274 392 P CA -0.282 62.820 63.100 0.003 0.000 0.770 392 P CB 0.344 32.039 31.700 -0.009 0.000 0.867 393 N N 1.611 120.310 118.700 -0.002 0.000 2.696 393 N HA -0.087 4.653 4.740 0.000 0.000 0.196 393 N C 1.479 176.968 175.510 -0.034 0.000 1.220 393 N CA 1.041 54.100 53.050 0.015 0.000 0.940 393 N CB -0.527 37.882 38.487 -0.130 0.000 0.999 393 N HN 0.540 nan 8.380 nan 0.000 0.447 394 T N -3.684 110.833 114.554 -0.062 0.000 3.055 394 T HA -0.006 4.344 4.350 0.000 0.000 0.265 394 T C 1.716 176.389 174.700 -0.045 0.000 1.111 394 T CA 0.826 62.856 62.100 -0.116 0.000 1.118 394 T CB -0.012 68.795 68.868 -0.102 0.000 0.909 394 T HN 0.085 nan 8.240 nan 0.000 0.501 395 V N 0.972 120.916 119.914 0.050 0.000 3.219 395 V HA 0.310 4.430 4.120 0.000 0.000 0.240 395 V C 0.598 176.894 176.094 0.337 0.000 1.222 395 V CA 0.815 63.222 62.300 0.179 0.000 1.181 395 V CB 0.286 32.212 31.823 0.172 0.000 0.941 395 V HN 0.638 nan 8.190 nan 0.000 0.471 396 T N 0.796 115.477 114.554 0.212 0.000 2.875 396 T HA 0.654 5.004 4.350 0.000 0.000 0.284 396 T C -0.348 174.524 174.700 0.287 0.000 0.995 396 T CA -0.522 61.693 62.100 0.192 0.000 1.060 396 T CB 2.041 70.888 68.868 -0.035 0.000 0.967 396 T HN 0.157 nan 8.240 nan 0.000 0.476 397 L N 1.636 123.007 121.223 0.247 0.000 2.540 397 L HA 0.418 4.758 4.340 0.000 0.000 0.215 397 L C 0.986 177.775 176.870 -0.136 0.000 1.204 397 L CA -0.970 53.892 54.840 0.036 0.000 0.841 397 L CB -0.009 42.041 42.059 -0.014 0.000 1.420 397 L HN 0.870 nan 8.230 nan 0.000 0.519 398 M N 0.301 119.632 119.600 -0.449 0.000 2.249 398 M HA 0.187 4.667 4.480 0.000 0.000 0.340 398 M C 0.532 176.805 176.300 -0.044 0.000 1.166 398 M CA 0.144 55.236 55.300 -0.345 0.000 1.115 398 M CB 0.264 32.660 32.600 -0.340 0.000 1.606 398 M HN 0.600 nan 8.290 nan 0.000 0.448 399 G N 3.613 112.481 108.800 0.114 0.000 2.265 399 G HA2 0.418 4.378 3.960 0.000 0.000 0.240 399 G HA3 0.418 4.378 3.960 0.000 0.000 0.240 399 G C -0.599 174.437 174.900 0.226 0.000 1.270 399 G CA 0.126 45.378 45.100 0.253 0.000 0.901 399 G HN 1.088 nan 8.290 nan 0.000 0.507 400 A N 2.237 125.038 122.820 -0.032 0.000 2.557 400 A HA 0.708 5.028 4.320 0.000 0.000 0.292 400 A C -0.220 176.799 177.584 -0.941 0.000 1.139 400 A CA -0.820 50.938 52.037 -0.465 0.000 0.665 400 A CB 0.728 19.586 19.000 -0.238 0.000 1.285 400 A HN 0.667 nan 8.150 nan 0.000 0.433 401 E N -0.310 119.369 120.200 -0.869 0.000 2.413 401 E HA 0.382 4.732 4.350 0.000 0.000 0.263 401 E C 0.434 176.964 176.600 -0.117 0.000 1.015 401 E CA 0.765 56.896 56.400 -0.449 0.000 0.916 401 E CB 0.728 30.380 29.700 -0.079 0.000 0.947 401 E HN 0.845 nan 8.360 nan 0.000 0.440 402 G N 1.544 110.406 108.800 0.103 0.000 2.975 402 G HA2 0.661 4.621 3.960 0.000 0.000 0.291 402 G HA3 0.661 4.621 3.960 0.000 0.000 0.291 402 G C -1.193 173.962 174.900 0.426 0.000 1.334 402 G CA -0.686 44.536 45.100 0.204 0.000 0.843 402 G HN 0.457 nan 8.290 nan 0.000 0.548 403 R N -1.211 119.533 120.500 0.407 0.000 2.687 403 R HA 0.415 4.756 4.340 0.000 0.000 0.265 403 R C -1.963 174.545 176.300 0.347 0.000 1.048 403 R CA -0.704 55.646 56.100 0.415 0.000 0.884 403 R CB 1.481 32.072 30.300 0.486 0.000 1.258 403 R HN 0.351 nan 8.270 nan 0.000 0.469 404 I N 5.309 126.061 120.570 0.303 0.000 2.359 404 I HA 0.317 4.487 4.170 0.000 0.000 0.284 404 I C -0.467 175.801 176.117 0.252 0.000 1.018 404 I CA -0.552 60.897 61.300 0.248 0.000 1.173 404 I CB 1.111 39.223 38.000 0.186 0.000 1.326 404 I HN 0.514 nan 8.210 nan 0.000 0.462 405 L N 5.751 127.153 121.223 0.299 0.000 2.325 405 L HA 0.524 4.865 4.340 0.000 0.000 0.279 405 L C 0.370 177.415 176.870 0.292 0.000 1.054 405 L CA -0.090 54.948 54.840 0.329 0.000 0.804 405 L CB 1.616 43.899 42.059 0.374 0.000 1.200 405 L HN 0.452 nan 8.230 nan 0.000 0.436 406 T N 2.192 116.912 114.554 0.276 0.000 2.963 406 T HA 0.433 4.783 4.350 0.000 0.000 0.328 406 T C -0.752 174.059 174.700 0.185 0.000 1.048 406 T CA -0.334 61.909 62.100 0.239 0.000 1.033 406 T CB 1.032 70.044 68.868 0.242 0.000 1.010 406 T HN 0.158 nan 8.240 nan 0.000 0.469 407 V N 3.598 123.582 119.914 0.118 0.000 2.326 407 V HA 0.755 4.875 4.120 0.000 0.000 0.281 407 V C 1.040 177.089 176.094 -0.074 0.000 1.015 407 V CA 0.196 62.548 62.300 0.087 0.000 0.823 407 V CB 0.470 32.411 31.823 0.197 0.000 1.009 407 V HN 1.180 nan 8.190 nan 0.000 0.436 408 G N 5.212 113.949 108.800 -0.105 0.000 2.531 408 G HA2 -0.310 3.650 3.960 0.000 0.000 0.274 408 G HA3 -0.310 3.650 3.960 0.000 0.000 0.274 408 G C 0.818 175.589 174.900 -0.216 0.000 1.159 408 G CA 0.578 45.566 45.100 -0.188 0.000 0.969 408 G HN 1.339 nan 8.290 nan 0.000 0.554 409 T N -1.689 112.675 114.554 -0.316 0.000 3.188 409 T HA 0.574 4.924 4.350 0.000 0.000 0.250 409 T C 0.665 175.020 174.700 -0.575 0.000 1.077 409 T CA 1.072 62.945 62.100 -0.379 0.000 0.967 409 T CB 0.075 68.734 68.868 -0.350 0.000 1.006 409 T HN 0.901 nan 8.240 nan 0.000 0.552 410 S N 1.939 117.311 115.700 -0.547 0.000 2.475 410 S HA 0.498 4.968 4.470 0.000 0.000 0.298 410 S C -0.871 173.199 174.600 -0.884 0.000 1.119 410 S CA -0.834 56.954 58.200 -0.687 0.000 1.085 410 S CB 0.630 63.577 63.200 -0.420 0.000 1.028 410 S HN 0.455 nan 8.310 nan 0.000 0.489 411 H N 1.808 120.520 119.070 -0.597 0.000 2.469 411 H HA 0.601 5.157 4.556 0.000 0.000 0.342 411 H C -0.959 174.018 175.328 -0.585 0.000 1.115 411 H CA -0.545 55.216 56.048 -0.479 0.000 1.204 411 H CB 0.779 30.351 29.762 -0.317 0.000 1.492 411 H HN 0.426 nan 8.280 nan 0.000 0.499 412 F N 1.118 121.181 119.950 0.189 0.000 2.654 412 F HA 0.445 4.972 4.527 0.000 0.000 0.334 412 F C -0.477 175.445 175.800 0.202 0.000 1.078 412 F CA -1.167 56.946 58.000 0.188 0.000 0.986 412 F CB 1.463 40.547 39.000 0.139 0.000 1.362 412 F HN 0.270 nan 8.300 nan 0.000 0.498 413 L N 1.568 123.079 121.223 0.480 0.000 2.439 413 L HA 0.512 4.852 4.340 0.000 0.000 0.270 413 L C -1.919 175.196 176.870 0.409 0.000 0.972 413 L CA -0.622 54.439 54.840 0.368 0.000 0.836 413 L CB 1.350 43.564 42.059 0.258 0.000 1.255 413 L HN 0.532 nan 8.230 nan 0.000 0.404 414 Y N 3.894 124.322 120.300 0.213 0.000 2.323 414 Y HA 0.618 5.168 4.550 0.000 0.000 0.331 414 Y C -0.654 175.304 175.900 0.096 0.000 1.092 414 Y CA -0.132 58.037 58.100 0.114 0.000 1.150 414 Y CB 1.240 39.704 38.460 0.007 0.000 1.200 414 Y HN 0.812 nan 8.280 nan 0.000 0.472 415 Q N 7.150 126.492 119.800 -0.763 0.000 2.309 415 Q HA 0.308 4.648 4.340 0.000 0.000 0.270 415 Q C -0.748 174.677 176.000 -0.957 0.000 1.023 415 Q CA -1.029 54.405 55.803 -0.615 0.000 0.758 415 Q CB 1.107 29.787 28.738 -0.096 0.000 1.247 415 Q HN 0.935 nan 8.270 nan 0.000 0.455 416 R N 1.878 121.874 120.500 -0.840 0.000 2.758 416 R HA 0.078 4.418 4.340 0.000 0.000 0.263 416 R C -0.011 176.084 176.300 -0.341 0.000 1.010 416 R CA 0.939 56.706 56.100 -0.555 0.000 1.114 416 R CB 0.308 30.435 30.300 -0.288 0.000 0.985 416 R HN 0.722 nan 8.270 nan 0.000 0.439 417 G N 1.707 110.360 108.800 -0.245 0.000 3.515 417 G HA2 0.128 4.088 3.960 0.000 0.000 0.288 417 G HA3 0.128 4.088 3.960 0.000 0.000 0.288 417 G C 0.086 174.920 174.900 -0.110 0.000 1.012 417 G CA -0.578 44.425 45.100 -0.161 0.000 1.689 417 G HN 0.633 nan 8.290 nan 0.000 0.572 418 S N 0.122 115.761 115.700 -0.101 0.000 2.558 418 S HA 0.122 4.592 4.470 0.000 0.000 0.217 418 S C 1.570 176.140 174.600 -0.049 0.000 0.975 418 S CA 0.046 58.214 58.200 -0.054 0.000 0.912 418 S CB 0.332 63.516 63.200 -0.027 0.000 0.776 418 S HN 0.502 nan 8.310 nan 0.000 0.526 419 S N -0.200 115.452 115.700 -0.080 0.000 2.667 419 S HA 0.395 4.866 4.470 0.000 0.000 0.292 419 S C 1.149 175.730 174.600 -0.031 0.000 1.108 419 S CA -0.569 57.588 58.200 -0.072 0.000 0.992 419 S CB -0.046 63.055 63.200 -0.164 0.000 1.269 419 S HN 0.376 nan 8.310 nan 0.000 0.528 420 Y N 0.603 120.920 120.300 0.029 0.000 2.165 420 Y HA 0.167 4.717 4.550 0.000 0.000 0.286 420 Y C 0.634 176.621 175.900 0.144 0.000 1.155 420 Y CA 0.437 58.576 58.100 0.066 0.000 1.164 420 Y CB -0.755 37.738 38.460 0.055 0.000 0.978 420 Y HN 0.335 nan 8.280 nan 0.000 0.513 421 F N 2.353 122.004 119.950 -0.498 0.000 2.538 421 F HA 0.125 4.652 4.527 0.000 0.000 0.382 421 F C 1.789 177.525 175.800 -0.108 0.000 1.069 421 F CA -0.183 57.684 58.000 -0.222 0.000 1.138 421 F CB 0.779 39.601 39.000 -0.296 0.000 1.068 421 F HN 0.207 nan 8.300 nan 0.000 0.556 422 S N 5.742 121.195 115.700 -0.412 0.000 2.362 422 S HA 0.124 4.594 4.470 0.000 0.000 0.221 422 S C -1.762 172.535 174.600 -0.505 0.000 1.032 422 S CA 0.081 58.067 58.200 -0.357 0.000 0.973 422 S CB -0.689 62.386 63.200 -0.208 0.000 0.849 422 S HN 0.429 nan 8.310 nan 0.000 0.465 423 P HA 0.180 nan 4.420 nan 0.000 0.267 423 P C -0.981 176.059 177.300 -0.433 0.000 1.200 423 P CA 0.092 62.844 63.100 -0.581 0.000 0.772 423 P CB 0.312 31.634 31.700 -0.631 0.000 0.855 424 A N 3.262 125.880 122.820 -0.337 0.000 2.511 424 A HA 0.265 4.585 4.320 0.000 0.000 0.242 424 A C -0.211 177.353 177.584 -0.035 0.000 1.069 424 A CA 0.226 52.059 52.037 -0.340 0.000 0.763 424 A CB -0.719 17.850 19.000 -0.718 0.000 1.001 424 A HN 0.500 nan 8.150 nan 0.000 0.498 425 L N 2.295 123.498 121.223 -0.034 0.000 2.346 425 L HA 0.541 4.881 4.340 0.000 0.000 0.276 425 L C -0.462 176.438 176.870 0.050 0.000 1.006 425 L CA -0.199 54.624 54.840 -0.028 0.000 0.817 425 L CB 1.640 43.637 42.059 -0.104 0.000 1.272 425 L HN 0.609 nan 8.230 nan 0.000 0.421 426 L N 3.716 124.969 121.223 0.050 0.000 2.492 426 L HA 0.381 4.721 4.340 0.000 0.000 0.258 426 L C -1.216 175.800 176.870 0.243 0.000 1.028 426 L CA -0.524 54.412 54.840 0.160 0.000 0.900 426 L CB 1.012 43.080 42.059 0.014 0.000 1.191 426 L HN 0.460 nan 8.230 nan 0.000 0.459 427 Y N 3.267 123.717 120.300 0.251 0.000 2.436 427 Y HA 0.172 4.723 4.550 0.000 0.000 0.336 427 Y C -1.905 174.235 175.900 0.400 0.000 1.049 427 Y CA -2.229 56.034 58.100 0.271 0.000 1.294 427 Y CB 0.127 38.691 38.460 0.173 0.000 1.179 427 Y HN 0.347 nan 8.280 nan 0.000 0.520 428 P HA 0.003 nan 4.420 nan 0.000 0.266 428 P C -0.398 177.141 177.300 0.399 0.000 1.215 428 P CA 0.282 63.708 63.100 0.543 0.000 0.763 428 P CB 0.367 32.374 31.700 0.512 0.000 0.806 429 M N 4.280 124.013 119.600 0.222 0.000 2.227 429 M HA 0.391 4.871 4.480 0.000 0.000 0.335 429 M C -0.444 175.910 176.300 0.090 0.000 1.053 429 M CA -0.202 55.176 55.300 0.129 0.000 0.973 429 M CB 1.241 33.891 32.600 0.083 0.000 1.623 429 M HN 0.282 nan 8.290 nan 0.000 0.434 430 T N 1.665 116.270 114.554 0.085 0.000 2.932 430 T HA 0.742 5.092 4.350 0.000 0.000 0.289 430 T C -0.943 173.732 174.700 -0.042 0.000 1.039 430 T CA -0.866 61.277 62.100 0.073 0.000 1.024 430 T CB 2.002 70.974 68.868 0.174 0.000 1.090 430 T HN 0.582 nan 8.240 nan 0.000 0.496 431 V N 1.682 121.545 119.914 -0.084 0.000 2.709 431 V HA 0.771 4.891 4.120 0.000 0.000 0.308 431 V C -0.955 175.097 176.094 -0.069 0.000 1.062 431 V CA -0.499 61.687 62.300 -0.191 0.000 0.901 431 V CB 2.301 33.794 31.823 -0.551 0.000 1.003 431 V HN 1.321 nan 8.190 nan 0.000 0.425 432 S N 4.841 120.540 115.700 -0.002 0.000 2.664 432 S HA 0.559 5.029 4.470 0.000 0.000 0.262 432 S C -0.037 174.612 174.600 0.082 0.000 1.229 432 S CA -0.007 58.214 58.200 0.036 0.000 1.151 432 S CB 0.468 63.690 63.200 0.037 0.000 1.054 432 S HN 1.122 nan 8.310 nan 0.000 0.483 433 N N 2.311 121.066 118.700 0.090 0.000 2.349 433 N HA -0.272 4.468 4.740 0.000 0.000 0.190 433 N C 0.474 176.116 175.510 0.221 0.000 0.638 433 N CA 1.463 54.582 53.050 0.115 0.000 1.509 433 N CB -0.947 37.582 38.487 0.070 0.000 1.496 433 N HN 0.617 nan 8.380 nan 0.000 0.396 434 K N 0.988 121.482 120.400 0.158 0.000 2.354 434 K HA 0.125 4.445 4.320 0.000 0.000 0.194 434 K C 0.061 176.766 176.600 0.176 0.000 1.045 434 K CA 0.968 57.308 56.287 0.088 0.000 1.026 434 K CB 0.784 33.262 32.500 -0.037 0.000 0.866 434 K HN 0.521 nan 8.250 nan 0.000 0.530 435 T N -1.225 113.473 114.554 0.240 0.000 2.918 435 T HA 0.767 5.117 4.350 0.000 0.000 0.286 435 T C -0.355 174.495 174.700 0.250 0.000 1.026 435 T CA -1.048 61.192 62.100 0.233 0.000 1.031 435 T CB 2.159 71.092 68.868 0.108 0.000 1.046 435 T HN 0.049 nan 8.240 nan 0.000 0.479 436 A N 1.304 124.251 122.820 0.211 0.000 2.387 436 A HA 0.877 5.197 4.320 0.000 0.000 0.303 436 A C -0.117 177.480 177.584 0.022 0.000 1.145 436 A CA -0.899 51.168 52.037 0.049 0.000 0.801 436 A CB 1.560 20.541 19.000 -0.032 0.000 1.342 436 A HN 0.883 nan 8.150 nan 0.000 0.440 437 T N 0.867 115.401 114.554 -0.033 0.000 2.893 437 T HA 0.601 4.951 4.350 0.000 0.000 0.291 437 T C -0.616 173.963 174.700 -0.202 0.000 1.028 437 T CA -0.223 61.815 62.100 -0.103 0.000 0.995 437 T CB 0.929 69.727 68.868 -0.117 0.000 1.051 437 T HN 0.467 nan 8.240 nan 0.000 0.470 438 L N 2.610 123.685 121.223 -0.247 0.000 2.334 438 L HA 0.644 4.984 4.340 0.000 0.000 0.270 438 L C -0.063 176.574 176.870 -0.389 0.000 1.018 438 L CA -1.016 53.713 54.840 -0.185 0.000 0.811 438 L CB 1.376 43.413 42.059 -0.037 0.000 1.271 438 L HN 0.601 nan 8.230 nan 0.000 0.443 439 H N -0.368 118.840 119.070 0.230 0.000 2.908 439 H HA 0.307 4.863 4.556 0.000 0.000 0.350 439 H C -0.683 174.769 175.328 0.206 0.000 1.217 439 H CA -0.913 55.244 56.048 0.181 0.000 1.168 439 H CB 1.815 31.654 29.762 0.129 0.000 1.891 439 H HN 0.431 nan 8.280 nan 0.000 0.566 440 S N 3.787 119.630 115.700 0.239 0.000 2.563 440 S HA 0.021 4.491 4.470 0.000 0.000 0.294 440 S C -1.895 172.648 174.600 -0.095 0.000 1.279 440 S CA -0.685 57.561 58.200 0.077 0.000 1.069 440 S CB 0.022 63.231 63.200 0.015 0.000 0.828 440 S HN 0.374 nan 8.310 nan 0.000 0.497 441 P HA 0.153 nan 4.420 nan 0.000 0.274 441 P C -1.068 176.003 177.300 -0.383 0.000 1.260 441 P CA -0.323 62.474 63.100 -0.504 0.000 0.793 441 P CB 0.416 31.481 31.700 -1.058 0.000 1.048 442 Y N -0.495 119.653 120.300 -0.254 0.000 2.341 442 Y HA 0.349 4.899 4.550 0.000 0.000 0.337 442 Y C 0.909 176.631 175.900 -0.296 0.000 1.014 442 Y CA 0.170 58.113 58.100 -0.262 0.000 1.111 442 Y CB 1.369 39.733 38.460 -0.159 0.000 1.194 442 Y HN 0.269 nan 8.280 nan 0.000 0.462 443 T N 0.188 114.561 114.554 -0.301 0.000 2.829 443 T HA 0.567 4.917 4.350 0.000 0.000 0.280 443 T C -0.933 173.490 174.700 -0.462 0.000 0.999 443 T CA -0.720 61.274 62.100 -0.177 0.000 0.983 443 T CB 0.811 69.681 68.868 0.003 0.000 0.968 443 T HN 0.298 nan 8.240 nan 0.000 0.446 444 F N 2.413 122.335 119.950 -0.046 0.000 2.371 444 F HA 0.401 4.928 4.527 0.000 0.000 0.343 444 F C 1.442 177.221 175.800 -0.034 0.000 1.150 444 F CA -1.427 56.566 58.000 -0.012 0.000 1.220 444 F CB 0.265 39.271 39.000 0.010 0.000 1.475 444 F HN 0.617 nan 8.300 nan 0.000 0.521 445 N N 1.654 120.373 118.700 0.031 0.000 2.493 445 N HA -0.227 4.513 4.740 0.000 0.000 0.191 445 N C 1.826 177.386 175.510 0.084 0.000 1.041 445 N CA 1.518 54.582 53.050 0.023 0.000 0.904 445 N CB 0.295 38.817 38.487 0.058 0.000 0.948 445 N HN 0.540 nan 8.380 nan 0.000 0.446 446 A N -0.930 122.002 122.820 0.186 0.000 2.030 446 A HA 0.106 4.426 4.320 0.000 0.000 0.215 446 A C 0.616 178.364 177.584 0.273 0.000 1.164 446 A CA -0.054 52.142 52.037 0.264 0.000 0.697 446 A CB -0.295 18.930 19.000 0.374 0.000 0.827 446 A HN 0.322 nan 8.150 nan 0.000 0.457 447 F N 3.425 123.262 119.950 -0.187 0.000 2.652 447 F HA 0.306 4.833 4.527 0.000 0.000 0.352 447 F C 0.899 176.484 175.800 -0.357 0.000 1.259 447 F CA -0.398 57.167 58.000 -0.725 0.000 1.249 447 F CB -0.833 37.368 39.000 -1.332 0.000 1.628 447 F HN 0.167 nan 8.300 nan 0.000 0.654 448 T N 2.924 117.539 114.554 0.101 0.000 2.936 448 T HA 0.692 5.043 4.350 0.000 0.000 0.282 448 T C -0.075 174.635 174.700 0.017 0.000 1.003 448 T CA -0.981 61.108 62.100 -0.019 0.000 1.005 448 T CB 2.236 71.096 68.868 -0.012 0.000 1.097 448 T HN 0.537 nan 8.240 nan 0.000 0.532 449 R N 0.828 121.300 120.500 -0.046 0.000 2.807 449 R HA 0.540 4.880 4.340 0.000 0.000 0.276 449 R C -3.280 173.022 176.300 0.003 0.000 0.979 449 R CA -2.548 53.544 56.100 -0.014 0.000 0.928 449 R CB 0.723 30.985 30.300 -0.065 0.000 1.191 449 R HN 0.514 nan 8.270 nan 0.000 0.471 450 P HA 0.184 nan 4.420 nan 0.000 0.271 450 P C -0.407 176.910 177.300 0.028 0.000 1.220 450 P CA 0.129 63.252 63.100 0.037 0.000 0.768 450 P CB 1.264 32.999 31.700 0.057 0.000 0.848 451 G N 2.265 111.079 108.800 0.024 0.000 3.286 451 G HA2 0.655 4.615 3.960 0.000 0.000 0.166 451 G HA3 0.655 4.615 3.960 0.000 0.000 0.166 451 G C -1.029 173.888 174.900 0.028 0.000 1.155 451 G CA -0.555 44.558 45.100 0.022 0.000 0.871 451 G HN 0.637 nan 8.290 nan 0.000 0.637 452 S N -0.720 114.996 115.700 0.026 0.000 2.605 452 S HA 0.394 4.864 4.470 0.000 0.000 0.279 452 S C -0.540 174.075 174.600 0.024 0.000 1.166 452 S CA -0.652 57.562 58.200 0.025 0.000 0.975 452 S CB 0.754 63.967 63.200 0.022 0.000 1.111 452 S HN 0.681 nan 8.310 nan 0.000 0.465 453 I N 3.718 124.303 120.570 0.025 0.000 3.076 453 I HA -0.001 4.169 4.170 0.000 0.000 0.321 453 I C -0.852 175.279 176.117 0.024 0.000 1.216 453 I CA -0.651 60.665 61.300 0.026 0.000 1.460 453 I CB 0.294 38.309 38.000 0.024 0.000 1.313 453 I HN 0.610 nan 8.210 nan 0.000 0.546 454 P HA 0.092 nan 4.420 nan 0.000 0.257 454 P C 0.126 177.453 177.300 0.046 0.000 1.325 454 P CA 0.211 63.332 63.100 0.035 0.000 0.850 454 P CB 0.013 31.733 31.700 0.034 0.000 1.324 455 c N 2.084 120.711 118.600 0.045 0.000 2.361 455 c HA 0.196 4.766 4.570 0.000 0.000 0.336 455 c C 1.227 175.341 174.090 0.039 0.000 1.406 455 c CA -0.643 55.720 56.329 0.057 0.000 1.763 455 c CB -1.493 41.051 42.510 0.057 0.000 2.761 455 c HN 0.372 nan 8.230 nan 0.000 0.566 456 Q N 0.947 120.768 119.800 0.036 0.000 2.414 456 Q HA 0.372 4.712 4.340 0.000 0.000 0.206 456 Q C 1.279 177.291 176.000 0.020 0.000 1.058 456 Q CA 0.385 56.204 55.803 0.028 0.000 1.025 456 Q CB 0.325 29.080 28.738 0.030 0.000 1.196 456 Q HN 0.240 nan 8.270 nan 0.000 0.586 457 A N 0.971 123.801 122.820 0.016 0.000 1.986 457 A HA -0.212 4.108 4.320 0.000 0.000 0.220 457 A C 2.075 179.661 177.584 0.003 0.000 1.171 457 A CA 2.334 54.374 52.037 0.005 0.000 0.640 457 A CB -0.844 18.169 19.000 0.020 0.000 0.811 457 A HN 0.846 nan 8.150 nan 0.000 0.451 458 S N -0.330 115.381 115.700 0.020 0.000 2.501 458 S HA 0.470 4.940 4.470 0.000 0.000 0.220 458 S C 1.112 175.734 174.600 0.036 0.000 0.997 458 S CA 0.291 58.508 58.200 0.027 0.000 0.919 458 S CB -0.799 62.420 63.200 0.032 0.000 0.778 458 S HN 1.117 nan 8.310 nan 0.000 0.523 459 A N 2.802 125.648 122.820 0.043 0.000 2.622 459 A HA 0.128 4.448 4.320 0.000 0.000 0.235 459 A C 1.303 178.948 177.584 0.102 0.000 1.013 459 A CA 0.677 52.758 52.037 0.073 0.000 0.765 459 A CB -0.023 19.033 19.000 0.092 0.000 0.921 459 A HN 0.785 nan 8.150 nan 0.000 0.506 460 R N 0.380 120.949 120.500 0.114 0.000 2.635 460 R HA 0.234 4.574 4.340 0.000 0.000 0.241 460 R C -0.228 176.146 176.300 0.123 0.000 0.941 460 R CA 0.092 56.277 56.100 0.141 0.000 1.014 460 R CB -0.229 30.128 30.300 0.097 0.000 1.517 460 R HN 0.501 nan 8.270 nan 0.000 0.594 461 c N 3.042 121.671 118.600 0.049 0.000 2.358 461 c HA 0.537 5.107 4.570 0.000 0.000 0.342 461 c C -2.363 171.569 174.090 -0.263 0.000 1.234 461 c CA -1.792 54.494 56.329 -0.071 0.000 1.969 461 c CB 1.696 44.173 42.510 -0.054 0.000 2.346 461 c HN 0.190 nan 8.230 nan 0.000 0.525 462 P HA 0.201 nan 4.420 nan 0.000 0.265 462 P C -0.646 176.317 177.300 -0.563 0.000 1.193 462 P CA 0.726 63.133 63.100 -1.156 0.000 0.765 462 P CB 0.451 31.610 31.700 -0.902 0.000 0.823 463 N N -0.142 118.351 118.700 -0.345 0.000 3.277 463 N HA 0.457 5.197 4.740 0.000 0.000 0.278 463 N C -1.506 174.005 175.510 0.003 0.000 1.544 463 N CA -0.655 52.321 53.050 -0.124 0.000 0.869 463 N CB 1.016 39.477 38.487 -0.043 0.000 1.584 463 N HN 0.079 nan 8.380 nan 0.000 0.564 464 S N -0.103 115.591 115.700 -0.008 0.000 2.530 464 S HA 0.776 5.246 4.470 0.000 0.000 0.322 464 S C -1.176 173.419 174.600 -0.007 0.000 1.085 464 S CA -0.417 57.784 58.200 0.001 0.000 1.096 464 S CB -0.768 62.421 63.200 -0.019 0.000 0.988 464 S HN 0.619 nan 8.310 nan 0.000 0.466 465 c N 1.693 120.288 118.600 -0.010 0.000 3.307 465 c HA 0.802 5.372 4.570 0.000 0.000 0.333 465 c C -1.121 172.936 174.090 -0.055 0.000 1.291 465 c CA -0.776 55.534 56.329 -0.032 0.000 1.273 465 c CB 0.528 43.038 42.510 0.001 0.000 1.580 465 c HN 0.456 nan 8.230 nan 0.000 0.481 466 V N 1.851 121.715 119.914 -0.083 0.000 2.383 466 V HA 0.643 4.763 4.120 0.000 0.000 0.264 466 V C 0.288 176.357 176.094 -0.042 0.000 1.001 466 V CA 0.732 62.982 62.300 -0.084 0.000 0.828 466 V CB 0.418 32.115 31.823 -0.210 0.000 1.069 466 V HN 1.241 nan 8.190 nan 0.000 0.451 467 T N 1.942 116.489 114.554 -0.012 0.000 2.544 467 T HA 0.852 5.202 4.350 0.000 0.000 0.231 467 T C 0.529 175.238 174.700 0.016 0.000 0.794 467 T CA 0.953 63.059 62.100 0.010 0.000 1.261 467 T CB 1.206 70.079 68.868 0.009 0.000 1.525 467 T HN 1.567 nan 8.240 nan 0.000 0.477 468 G N -0.023 108.787 108.800 0.017 0.000 2.593 468 G HA2 0.122 4.082 3.960 0.000 0.000 0.237 468 G HA3 0.122 4.082 3.960 0.000 0.000 0.237 468 G C -0.423 174.499 174.900 0.036 0.000 1.312 468 G CA 0.022 45.125 45.100 0.005 0.000 0.896 468 G HN 1.665 nan 8.290 nan 0.000 0.574 469 V N -1.414 118.502 119.914 0.003 0.000 3.300 469 V HA 0.586 4.706 4.120 0.000 0.000 0.289 469 V C -1.593 174.441 176.094 -0.100 0.000 1.533 469 V CA -0.329 61.985 62.300 0.024 0.000 1.059 469 V CB 1.886 33.772 31.823 0.104 0.000 1.161 469 V HN 1.805 nan 8.190 nan 0.000 0.462 470 Y N 3.036 123.057 120.300 -0.465 0.000 2.383 470 Y HA 0.687 5.237 4.550 0.000 0.000 0.344 470 Y C 0.223 175.998 175.900 -0.208 0.000 0.986 470 Y CA 0.447 58.272 58.100 -0.459 0.000 1.175 470 Y CB 1.177 39.024 38.460 -1.021 0.000 1.152 470 Y HN 0.740 nan 8.280 nan 0.000 0.511 471 T N 3.005 117.342 114.554 -0.362 0.000 3.348 471 T HA 0.334 4.684 4.350 0.000 0.000 0.328 471 T C -1.276 173.038 174.700 -0.644 0.000 0.913 471 T CA -1.059 60.899 62.100 -0.236 0.000 1.043 471 T CB 0.325 69.188 68.868 -0.008 0.000 1.021 471 T HN 0.580 nan 8.240 nan 0.000 0.461 472 D N 2.477 122.364 120.400 -0.855 0.000 2.387 472 D HA 0.719 5.359 4.640 0.000 0.000 0.255 472 D C -2.768 173.248 176.300 -0.474 0.000 1.081 472 D CA -2.137 51.081 54.000 -1.304 0.000 0.994 472 D CB 1.089 41.033 40.800 -1.426 0.000 1.127 472 D HN 0.361 nan 8.370 nan 0.000 0.513 473 P HA 0.195 nan 4.420 nan 0.000 0.304 473 P C -1.819 175.412 177.300 -0.115 0.000 1.435 473 P CA -0.651 62.352 63.100 -0.161 0.000 1.011 473 P CB 0.612 32.056 31.700 -0.426 0.000 0.994 474 Y N 6.296 126.575 120.300 -0.035 0.000 2.365 474 Y HA 0.340 4.890 4.550 0.000 0.000 0.340 474 Y C -2.082 173.822 175.900 0.007 0.000 1.016 474 Y CA -2.363 55.760 58.100 0.039 0.000 1.196 474 Y CB 0.700 39.258 38.460 0.163 0.000 1.167 474 Y HN 0.282 nan 8.280 nan 0.000 0.509 475 P HA -0.117 nan 4.420 nan 0.000 0.254 475 P C -0.117 177.136 177.300 -0.079 0.000 1.186 475 P CA 0.594 63.450 63.100 -0.406 0.000 0.868 475 P CB 0.413 31.960 31.700 -0.255 0.000 0.856 476 L N 5.462 126.703 121.223 0.029 0.000 2.347 476 L HA 0.316 4.656 4.340 0.000 0.000 0.196 476 L C 0.504 177.476 176.870 0.171 0.000 1.072 476 L CA 1.282 56.215 54.840 0.155 0.000 0.817 476 L CB -0.004 42.127 42.059 0.120 0.000 1.029 476 L HN 0.107 nan 8.230 nan 0.000 0.478 477 I N 0.109 120.713 120.570 0.056 0.000 2.404 477 I HA 0.311 4.481 4.170 0.000 0.000 0.293 477 I C -1.144 175.004 176.117 0.051 0.000 0.992 477 I CA -0.509 60.828 61.300 0.061 0.000 1.149 477 I CB 1.424 39.381 38.000 -0.071 0.000 1.315 477 I HN -0.099 nan 8.210 nan 0.000 0.446 478 F N 4.078 123.987 119.950 -0.069 0.000 2.593 478 F HA 0.506 5.033 4.527 0.000 0.000 0.320 478 F C -0.276 175.524 175.800 -0.001 0.000 1.060 478 F CA -0.883 57.108 58.000 -0.015 0.000 0.940 478 F CB 1.142 40.186 39.000 0.074 0.000 1.268 478 F HN 0.187 nan 8.300 nan 0.000 0.475 479 Y N 0.988 121.437 120.300 0.249 0.000 2.301 479 Y HA 0.310 4.860 4.550 0.000 0.000 0.325 479 Y C 1.551 177.522 175.900 0.119 0.000 1.203 479 Y CA -0.539 57.646 58.100 0.143 0.000 1.255 479 Y CB 0.956 39.475 38.460 0.099 0.000 1.232 479 Y HN 0.475 nan 8.280 nan 0.000 0.501 480 R N 0.741 121.385 120.500 0.241 0.000 2.261 480 R HA -0.194 4.146 4.340 0.000 0.000 0.236 480 R C 0.680 176.909 176.300 -0.118 0.000 1.141 480 R CA 1.440 57.578 56.100 0.062 0.000 1.001 480 R CB -0.301 30.021 30.300 0.037 0.000 0.866 480 R HN 0.624 nan 8.270 nan 0.000 0.468 481 N N -0.257 118.415 118.700 -0.047 0.000 2.322 481 N HA -0.061 4.679 4.740 0.000 0.000 0.216 481 N C -0.452 175.029 175.510 -0.048 0.000 1.144 481 N CA 0.024 52.976 53.050 -0.164 0.000 0.830 481 N CB -0.028 38.407 38.487 -0.087 0.000 1.034 481 N HN 0.181 nan 8.380 nan 0.000 0.484 482 H N -3.136 116.077 119.070 0.239 0.000 3.631 482 H HA -0.165 4.391 4.556 0.000 0.000 0.202 482 H C -0.581 174.997 175.328 0.416 0.000 1.029 482 H CA 1.316 57.560 56.048 0.327 0.000 1.208 482 H CB -2.467 27.408 29.762 0.188 0.000 1.124 482 H HN 0.336 nan 8.280 nan 0.000 0.329 483 T N 3.019 117.840 114.554 0.445 0.000 2.851 483 T HA 0.283 4.633 4.350 0.000 0.000 0.298 483 T C 0.879 175.705 174.700 0.211 0.000 0.977 483 T CA -0.624 61.717 62.100 0.401 0.000 1.126 483 T CB 1.033 70.152 68.868 0.418 0.000 0.916 483 T HN 0.115 nan 8.240 nan 0.000 0.529 484 L N 4.643 125.804 121.223 -0.103 0.000 2.462 484 L HA 0.207 4.547 4.340 0.000 0.000 0.272 484 L C 1.130 177.816 176.870 -0.307 0.000 1.166 484 L CA 0.528 54.959 54.840 -0.682 0.000 0.880 484 L CB 0.113 41.422 42.059 -1.250 0.000 1.142 484 L HN 0.626 nan 8.230 nan 0.000 0.473 485 R N 3.249 123.528 120.500 -0.368 0.000 2.225 485 R HA 0.406 4.746 4.340 0.000 0.000 0.194 485 R C 0.426 176.682 176.300 -0.073 0.000 0.949 485 R CA 0.333 56.289 56.100 -0.239 0.000 1.088 485 R CB 0.445 30.493 30.300 -0.420 0.000 1.106 485 R HN 0.767 nan 8.270 nan 0.000 0.566 486 G N 0.673 109.434 108.800 -0.064 0.000 2.690 486 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 486 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 486 G C -1.276 173.633 174.900 0.015 0.000 1.403 486 G CA -0.433 44.729 45.100 0.103 0.000 0.864 486 G HN 0.014 nan 8.290 nan 0.000 0.480 487 V N -1.813 118.112 119.914 0.017 0.000 3.114 487 V HA 0.879 4.999 4.120 0.000 0.000 0.308 487 V C -1.329 174.803 176.094 0.064 0.000 1.168 487 V CA -1.266 60.963 62.300 -0.119 0.000 1.015 487 V CB 1.774 33.247 31.823 -0.584 0.000 1.050 487 V HN 0.937 nan 8.190 nan 0.000 0.433 488 F N 1.535 121.503 119.950 0.031 0.000 2.458 488 F HA 1.004 5.531 4.527 0.000 0.000 0.330 488 F C 0.394 176.263 175.800 0.116 0.000 1.082 488 F CA 0.733 58.780 58.000 0.078 0.000 0.995 488 F CB 1.808 40.855 39.000 0.079 0.000 1.170 488 F HN 1.216 nan 8.300 nan 0.000 0.478 489 G N 1.538 109.655 108.800 -1.139 0.000 2.430 489 G HA2 0.479 4.439 3.960 0.000 0.000 0.300 489 G HA3 0.479 4.439 3.960 0.000 0.000 0.300 489 G C -1.902 172.559 174.900 -0.732 0.000 1.330 489 G CA -0.829 43.920 45.100 -0.584 0.000 0.813 489 G HN 0.632 nan 8.290 nan 0.000 0.487 490 T N 1.261 115.662 114.554 -0.254 0.000 2.949 490 T HA 0.542 4.892 4.350 0.000 0.000 0.300 490 T C 0.170 174.885 174.700 0.024 0.000 0.988 490 T CA -0.386 61.637 62.100 -0.128 0.000 0.993 490 T CB 0.933 69.834 68.868 0.055 0.000 0.984 490 T HN 0.771 nan 8.240 nan 0.000 0.442 491 M N 1.767 121.346 119.600 -0.036 0.000 2.598 491 M HA 0.770 5.250 4.480 0.000 0.000 0.317 491 M C -1.148 175.232 176.300 0.133 0.000 1.201 491 M CA -1.148 54.262 55.300 0.184 0.000 0.971 491 M CB 0.803 33.507 32.600 0.173 0.000 1.657 491 M HN 0.154 nan 8.290 nan 0.000 0.470 492 L N 2.207 123.516 121.223 0.144 0.000 2.282 492 L HA 0.228 4.568 4.340 0.000 0.000 0.287 492 L C -0.131 176.799 176.870 0.101 0.000 1.075 492 L CA 0.487 55.396 54.840 0.115 0.000 0.839 492 L CB 0.043 42.171 42.059 0.114 0.000 1.219 492 L HN 0.668 nan 8.230 nan 0.000 0.434 493 D N 1.975 122.430 120.400 0.090 0.000 2.597 493 D HA 0.136 4.776 4.640 0.000 0.000 0.228 493 D C -0.153 176.188 176.300 0.067 0.000 1.120 493 D CA 0.420 54.468 54.000 0.079 0.000 1.083 493 D CB 0.218 41.059 40.800 0.070 0.000 1.116 493 D HN 0.411 nan 8.370 nan 0.000 0.487 494 S N 1.087 116.827 115.700 0.066 0.000 2.625 494 S HA 0.276 4.746 4.470 0.000 0.000 0.271 494 S C 0.634 175.264 174.600 0.050 0.000 1.161 494 S CA -0.588 57.645 58.200 0.056 0.000 0.820 494 S CB 1.454 64.689 63.200 0.058 0.000 1.137 494 S HN 0.092 nan 8.310 nan 0.000 0.470 495 E N 0.705 120.930 120.200 0.043 0.000 2.140 495 E HA 0.116 4.466 4.350 0.000 0.000 0.191 495 E C 1.056 177.677 176.600 0.035 0.000 0.973 495 E CA 1.103 57.525 56.400 0.037 0.000 0.829 495 E CB 0.159 29.880 29.700 0.034 0.000 0.781 495 E HN 0.650 nan 8.360 nan 0.000 0.466 496 Q N -0.704 119.119 119.800 0.038 0.000 2.534 496 Q HA 0.313 4.653 4.340 0.000 0.000 0.207 496 Q C 0.484 176.512 176.000 0.047 0.000 0.735 496 Q CA 0.142 55.968 55.803 0.038 0.000 0.904 496 Q CB 0.544 29.302 28.738 0.034 0.000 1.294 496 Q HN 0.028 nan 8.270 nan 0.000 0.553 497 A N 1.423 124.272 122.820 0.048 0.000 2.429 497 A HA 0.213 4.533 4.320 0.000 0.000 0.242 497 A C -0.235 177.391 177.584 0.070 0.000 1.088 497 A CA 0.107 52.178 52.037 0.056 0.000 0.784 497 A CB 0.171 19.201 19.000 0.050 0.000 1.038 497 A HN 0.220 nan 8.150 nan 0.000 0.501 498 R N 0.483 121.034 120.500 0.085 0.000 2.825 498 R HA 0.437 4.777 4.340 0.000 0.000 0.261 498 R C -1.113 175.250 176.300 0.105 0.000 1.341 498 R CA 0.155 56.320 56.100 0.107 0.000 1.353 498 R CB -0.237 30.146 30.300 0.139 0.000 1.191 498 R HN 0.568 nan 8.270 nan 0.000 0.590 499 L N 1.209 122.486 121.223 0.089 0.000 2.327 499 L HA 0.412 4.752 4.340 0.000 0.000 0.258 499 L C -0.407 176.513 176.870 0.082 0.000 1.024 499 L CA -1.351 53.538 54.840 0.081 0.000 0.825 499 L CB 1.754 43.850 42.059 0.063 0.000 1.386 499 L HN 0.561 nan 8.230 nan 0.000 0.417 500 N N -0.229 118.517 118.700 0.078 0.000 2.473 500 N HA -0.131 4.609 4.740 0.000 0.000 0.298 500 N C -2.678 172.887 175.510 0.091 0.000 1.390 500 N CA -0.070 53.027 53.050 0.078 0.000 0.659 500 N CB -1.104 37.423 38.487 0.067 0.000 0.968 500 N HN 0.322 nan 8.380 nan 0.000 0.508 501 P HA 0.437 nan 4.420 nan 0.000 0.273 501 P C -0.643 176.729 177.300 0.120 0.000 1.250 501 P CA -0.093 63.076 63.100 0.114 0.000 0.793 501 P CB 0.744 32.513 31.700 0.115 0.000 1.011 502 A N 0.192 123.080 122.820 0.115 0.000 2.511 502 A HA 0.498 4.818 4.320 0.000 0.000 0.292 502 A C -0.691 176.909 177.584 0.026 0.000 1.045 502 A CA -0.375 51.712 52.037 0.084 0.000 0.870 502 A CB 0.305 19.333 19.000 0.046 0.000 1.361 502 A HN 0.296 nan 8.150 nan 0.000 0.396 503 S N 0.576 116.301 115.700 0.042 0.000 2.646 503 S HA 0.979 5.449 4.470 0.000 0.000 0.276 503 S C 0.288 174.760 174.600 -0.212 0.000 1.222 503 S CA 0.147 58.302 58.200 -0.074 0.000 1.014 503 S CB 1.618 64.928 63.200 0.184 0.000 0.991 503 S HN 2.396 nan 8.310 nan 0.000 0.533 504 A N 0.633 123.192 122.820 -0.435 0.000 2.529 504 A HA 0.464 4.784 4.320 0.000 0.000 0.300 504 A C -1.374 175.877 177.584 -0.555 0.000 0.942 504 A CA -0.786 50.996 52.037 -0.426 0.000 0.614 504 A CB -0.097 18.560 19.000 -0.573 0.000 1.367 504 A HN 0.594 nan 8.150 nan 0.000 0.443 505 V N 0.444 120.147 119.914 -0.352 0.000 2.686 505 V HA 0.645 4.766 4.120 0.000 0.000 0.295 505 V C -0.656 175.167 176.094 -0.451 0.000 1.057 505 V CA 0.270 62.460 62.300 -0.184 0.000 1.012 505 V CB 0.786 32.631 31.823 0.035 0.000 1.006 505 V HN 0.656 nan 8.190 nan 0.000 0.477 506 F N 2.371 122.298 119.950 -0.038 0.000 2.547 506 F HA 0.464 4.991 4.527 0.000 0.000 0.316 506 F C 0.127 176.090 175.800 0.270 0.000 1.121 506 F CA -0.979 57.064 58.000 0.071 0.000 0.911 506 F CB 1.700 40.742 39.000 0.069 0.000 1.179 506 F HN 0.697 nan 8.300 nan 0.000 0.443 507 D N -0.455 120.166 120.400 0.370 0.000 2.567 507 D HA 0.230 4.870 4.640 0.000 0.000 0.275 507 D C 1.269 177.637 176.300 0.114 0.000 1.195 507 D CA -0.447 53.689 54.000 0.227 0.000 1.087 507 D CB 0.298 41.139 40.800 0.067 0.000 1.165 507 D HN 0.282 nan 8.370 nan 0.000 0.609 508 S N -2.178 113.438 115.700 -0.140 0.000 2.419 508 S HA -0.128 4.342 4.470 0.000 0.000 0.233 508 S C 1.443 175.879 174.600 -0.273 0.000 1.016 508 S CA 1.996 60.000 58.200 -0.326 0.000 0.974 508 S CB -0.825 62.209 63.200 -0.275 0.000 0.786 508 S HN 0.674 nan 8.310 nan 0.000 0.492 509 T N -2.396 112.026 114.554 -0.220 0.000 2.992 509 T HA 0.361 4.711 4.350 0.000 0.000 0.255 509 T C 0.456 175.121 174.700 -0.057 0.000 0.938 509 T CA 0.348 62.279 62.100 -0.283 0.000 0.895 509 T CB 0.233 68.664 68.868 -0.728 0.000 1.221 509 T HN 0.410 nan 8.240 nan 0.000 0.512 510 S N 0.343 116.054 115.700 0.018 0.000 2.661 510 S HA 0.755 5.225 4.470 0.000 0.000 0.285 510 S C -0.903 173.742 174.600 0.074 0.000 1.138 510 S CA -1.125 57.112 58.200 0.061 0.000 0.855 510 S CB 2.695 65.900 63.200 0.008 0.000 1.136 510 S HN 0.511 nan 8.310 nan 0.000 0.484 511 R N 0.403 120.892 120.500 -0.018 0.000 2.598 511 R HA 0.645 4.985 4.340 0.000 0.000 0.279 511 R C 0.413 176.544 176.300 -0.282 0.000 0.984 511 R CA -0.315 55.595 56.100 -0.316 0.000 0.999 511 R CB 1.333 31.451 30.300 -0.302 0.000 1.114 511 R HN 0.962 nan 8.270 nan 0.000 0.493 512 S N 2.538 118.009 115.700 -0.383 0.000 2.566 512 S HA 0.300 4.770 4.470 0.000 0.000 0.277 512 S C 0.204 174.689 174.600 -0.190 0.000 1.150 512 S CA -0.819 57.256 58.200 -0.208 0.000 1.032 512 S CB 0.418 63.547 63.200 -0.118 0.000 1.157 512 S HN 0.729 nan 8.310 nan 0.000 0.507 513 R N 0.337 120.764 120.500 -0.122 0.000 2.784 513 R HA 0.326 4.666 4.340 0.000 0.000 0.266 513 R C -0.261 175.994 176.300 -0.076 0.000 1.044 513 R CA -0.074 55.962 56.100 -0.107 0.000 1.151 513 R CB -0.168 30.041 30.300 -0.151 0.000 1.037 513 R HN 0.736 nan 8.270 nan 0.000 0.478 514 I N -0.744 119.784 120.570 -0.071 0.000 2.569 514 I HA 0.445 4.615 4.170 0.000 0.000 0.296 514 I C -1.033 175.053 176.117 -0.052 0.000 1.028 514 I CA -0.742 60.512 61.300 -0.076 0.000 1.082 514 I CB 2.586 40.541 38.000 -0.076 0.000 1.264 514 I HN 0.375 nan 8.210 nan 0.000 0.429 515 T N 5.042 119.544 114.554 -0.087 0.000 2.779 515 T HA 0.535 4.885 4.350 0.000 0.000 0.280 515 T C -0.224 174.468 174.700 -0.015 0.000 0.987 515 T CA -0.634 61.372 62.100 -0.157 0.000 0.966 515 T CB 1.041 69.622 68.868 -0.479 0.000 0.933 515 T HN 0.576 nan 8.240 nan 0.000 0.442 516 R N 1.859 122.412 120.500 0.089 0.000 2.589 516 R HA 0.481 4.821 4.340 0.000 0.000 0.293 516 R C 1.021 177.529 176.300 0.346 0.000 0.963 516 R CA -0.769 55.458 56.100 0.212 0.000 0.905 516 R CB 1.420 31.790 30.300 0.117 0.000 1.144 516 R HN 0.349 nan 8.270 nan 0.000 0.459 517 V N 0.597 120.701 119.914 0.316 0.000 2.392 517 V HA -0.171 3.949 4.120 0.000 0.000 0.249 517 V C 0.870 177.046 176.094 0.137 0.000 1.059 517 V CA 1.868 64.277 62.300 0.183 0.000 1.051 517 V CB -0.300 31.560 31.823 0.061 0.000 0.658 517 V HN 0.866 nan 8.190 nan 0.000 0.455 518 S N -1.755 114.017 115.700 0.119 0.000 2.578 518 S HA 0.271 4.741 4.470 0.000 0.000 0.272 518 S C 0.361 175.006 174.600 0.074 0.000 1.145 518 S CA 0.080 58.331 58.200 0.085 0.000 0.835 518 S CB 1.701 64.938 63.200 0.060 0.000 1.104 518 S HN 0.321 nan 8.310 nan 0.000 0.458 519 S N 1.230 116.965 115.700 0.058 0.000 2.605 519 S HA 0.357 4.827 4.470 0.000 0.000 0.217 519 S C 0.559 175.182 174.600 0.039 0.000 0.958 519 S CA -0.271 57.957 58.200 0.047 0.000 0.919 519 S CB -0.189 63.035 63.200 0.039 0.000 0.780 519 S HN 0.554 nan 8.310 nan 0.000 0.507 520 S N 1.504 117.228 115.700 0.039 0.000 2.713 520 S HA 0.514 4.984 4.470 0.000 0.000 0.283 520 S C 0.031 174.651 174.600 0.034 0.000 1.161 520 S CA -0.592 57.626 58.200 0.031 0.000 0.999 520 S CB 1.422 64.638 63.200 0.026 0.000 1.039 520 S HN 0.339 nan 8.310 nan 0.000 0.548 521 S N 1.594 117.311 115.700 0.029 0.000 2.465 521 S HA 0.309 4.779 4.470 0.000 0.000 0.280 521 S C -0.604 174.014 174.600 0.030 0.000 1.232 521 S CA -0.235 57.984 58.200 0.031 0.000 1.066 521 S CB -0.572 62.643 63.200 0.026 0.000 0.929 521 S HN 0.615 nan 8.310 nan 0.000 0.494 522 T N 5.825 120.403 114.554 0.040 0.000 2.812 522 T HA 0.322 4.672 4.350 0.000 0.000 0.282 522 T C -0.278 174.453 174.700 0.052 0.000 0.990 522 T CA -0.794 61.330 62.100 0.039 0.000 0.960 522 T CB 1.294 70.190 68.868 0.047 0.000 0.948 522 T HN 0.616 nan 8.240 nan 0.000 0.438 523 K N 1.988 122.411 120.400 0.037 0.000 2.295 523 K HA 0.638 4.958 4.320 0.000 0.000 0.270 523 K C -0.368 176.307 176.600 0.125 0.000 1.011 523 K CA -0.257 56.066 56.287 0.060 0.000 0.953 523 K CB 0.400 32.900 32.500 -0.001 0.000 0.956 523 K HN 0.810 nan 8.250 nan 0.000 0.477 524 A N 1.836 124.783 122.820 0.211 0.000 2.493 524 A HA 0.759 5.079 4.320 0.000 0.000 0.300 524 A C -1.554 176.210 177.584 0.300 0.000 1.152 524 A CA -0.185 52.031 52.037 0.298 0.000 0.643 524 A CB 0.782 19.894 19.000 0.186 0.000 1.316 524 A HN 0.862 nan 8.150 nan 0.000 0.469 525 A N -1.657 121.283 122.820 0.201 0.000 3.117 525 A HA 0.679 4.999 4.320 0.000 0.000 0.158 525 A C -1.155 176.588 177.584 0.266 0.000 1.138 525 A CA -0.313 51.817 52.037 0.154 0.000 2.059 525 A CB -0.563 18.357 19.000 -0.134 0.000 2.607 525 A HN 1.208 nan 8.150 nan 0.000 1.059 526 Y N 1.701 121.982 120.300 -0.033 0.000 2.652 526 Y HA 0.421 4.971 4.550 0.000 0.000 0.344 526 Y C 1.194 177.154 175.900 0.100 0.000 1.254 526 Y CA 0.869 59.012 58.100 0.071 0.000 1.480 526 Y CB 0.087 38.536 38.460 -0.018 0.000 1.345 526 Y HN 0.771 nan 8.280 nan 0.000 0.617 527 T N -0.931 113.831 114.554 0.346 0.000 3.097 527 T HA 0.543 4.893 4.350 0.000 0.000 0.332 527 T C -0.821 174.063 174.700 0.306 0.000 1.269 527 T CA -0.829 61.420 62.100 0.249 0.000 1.076 527 T CB 1.735 70.713 68.868 0.184 0.000 1.209 527 T HN 0.729 nan 8.240 nan 0.000 0.474 528 T N 1.242 115.947 114.554 0.251 0.000 2.916 528 T HA 0.749 5.099 4.350 0.000 0.000 0.305 528 T C -1.255 173.538 174.700 0.156 0.000 1.119 528 T CA -0.395 61.863 62.100 0.264 0.000 1.008 528 T CB 1.660 70.737 68.868 0.348 0.000 1.129 528 T HN 0.886 nan 8.240 nan 0.000 0.480 529 S N 2.081 117.873 115.700 0.153 0.000 2.548 529 S HA 0.809 5.279 4.470 0.000 0.000 0.286 529 S C -1.019 173.613 174.600 0.052 0.000 1.098 529 S CA -0.767 57.522 58.200 0.147 0.000 0.930 529 S CB 2.111 65.547 63.200 0.394 0.000 1.070 529 S HN 0.843 nan 8.310 nan 0.000 0.480 530 T N 1.362 115.803 114.554 -0.189 0.000 2.916 530 T HA 0.552 4.902 4.350 0.000 0.000 0.298 530 T C -0.791 173.592 174.700 -0.527 0.000 1.031 530 T CA -0.409 61.352 62.100 -0.564 0.000 0.993 530 T CB 0.782 69.448 68.868 -0.337 0.000 1.045 530 T HN 0.736 nan 8.240 nan 0.000 0.454 531 c N 3.020 121.049 118.600 -0.951 0.000 2.562 531 c HA 0.998 5.569 4.570 0.000 0.000 0.332 531 c C -0.883 173.274 174.090 0.112 0.000 1.201 531 c CA -0.920 55.278 56.329 -0.219 0.000 1.803 531 c CB 0.275 42.724 42.510 -0.101 0.000 2.328 531 c HN 0.912 nan 8.230 nan 0.000 0.500 532 F N -0.630 119.266 119.950 -0.090 0.000 2.686 532 F HA 0.731 5.258 4.527 0.000 0.000 0.311 532 F C -1.009 174.841 175.800 0.083 0.000 1.128 532 F CA -1.569 56.429 58.000 -0.002 0.000 0.946 532 F CB 1.179 40.141 39.000 -0.063 0.000 1.336 532 F HN 0.535 nan 8.300 nan 0.000 0.457 533 K N 1.294 121.769 120.400 0.125 0.000 2.270 533 K HA 0.708 5.028 4.320 0.000 0.000 0.255 533 K C -1.749 174.956 176.600 0.175 0.000 0.936 533 K CA -0.824 55.492 56.287 0.049 0.000 0.809 533 K CB 2.156 34.670 32.500 0.023 0.000 1.131 533 K HN 0.711 nan 8.250 nan 0.000 0.427 534 V N 6.644 126.627 119.914 0.116 0.000 2.267 534 V HA -0.023 4.097 4.120 0.000 0.000 0.254 534 V C 1.648 177.726 176.094 -0.028 0.000 1.144 534 V CA -0.173 62.128 62.300 0.002 0.000 0.992 534 V CB 0.097 31.866 31.823 -0.091 0.000 1.199 534 V HN 0.821 nan 8.190 nan 0.000 0.493 535 V N 2.874 122.791 119.914 0.005 0.000 2.277 535 V HA -0.342 3.778 4.120 0.000 0.000 0.255 535 V C 2.362 178.438 176.094 -0.031 0.000 1.074 535 V CA 2.538 64.836 62.300 -0.003 0.000 1.058 535 V CB -0.739 31.093 31.823 0.016 0.000 0.656 535 V HN 0.715 nan 8.190 nan 0.000 0.449 536 K N 1.992 122.355 120.400 -0.062 0.000 1.975 536 K HA -0.207 4.113 4.320 0.000 0.000 0.225 536 K C 2.154 178.724 176.600 -0.049 0.000 1.050 536 K CA 3.004 59.253 56.287 -0.063 0.000 0.992 536 K CB -1.312 31.127 32.500 -0.101 0.000 0.738 536 K HN 0.822 nan 8.250 nan 0.000 0.446 537 T N -1.427 113.095 114.554 -0.054 0.000 3.284 537 T HA 0.011 4.361 4.350 0.000 0.000 0.252 537 T C 0.357 175.037 174.700 -0.033 0.000 1.144 537 T CA 0.652 62.732 62.100 -0.033 0.000 1.021 537 T CB -0.880 67.976 68.868 -0.020 0.000 0.984 537 T HN 0.511 nan 8.240 nan 0.000 0.545 538 N N 1.147 119.825 118.700 -0.036 0.000 2.708 538 N HA -0.192 4.548 4.740 0.000 0.000 0.251 538 N C -0.942 174.525 175.510 -0.071 0.000 1.017 538 N CA 0.804 53.830 53.050 -0.041 0.000 0.742 538 N CB -1.250 37.217 38.487 -0.033 0.000 0.943 538 N HN 0.680 nan 8.380 nan 0.000 0.539 539 K N 0.278 120.633 120.400 -0.077 0.000 2.182 539 K HA 0.360 4.680 4.320 0.000 0.000 0.262 539 K C -0.390 176.011 176.600 -0.331 0.000 0.957 539 K CA -0.661 55.503 56.287 -0.206 0.000 0.842 539 K CB 1.432 33.835 32.500 -0.163 0.000 1.099 539 K HN 0.046 nan 8.250 nan 0.000 0.438 540 T N 2.453 116.698 114.554 -0.516 0.000 2.837 540 T HA 0.394 4.744 4.350 0.000 0.000 0.285 540 T C -0.959 173.204 174.700 -0.895 0.000 0.984 540 T CA -0.268 61.522 62.100 -0.517 0.000 1.049 540 T CB 0.216 68.876 68.868 -0.345 0.000 0.947 540 T HN 0.279 nan 8.240 nan 0.000 0.472 541 Y N 0.102 120.006 120.300 -0.660 0.000 2.512 541 Y HA 0.535 5.085 4.550 0.000 0.000 0.348 541 Y C -0.149 175.365 175.900 -0.643 0.000 0.990 541 Y CA -1.035 56.620 58.100 -0.741 0.000 1.033 541 Y CB 1.644 39.494 38.460 -1.016 0.000 1.259 541 Y HN 0.573 nan 8.280 nan 0.000 0.461 542 c N 3.510 121.913 118.600 -0.328 0.000 2.396 542 c HA 0.611 5.181 4.570 0.000 0.000 0.321 542 c C -0.786 173.230 174.090 -0.125 0.000 1.233 542 c CA -0.868 55.233 56.329 -0.380 0.000 1.440 542 c CB 0.446 42.189 42.510 -1.278 0.000 2.110 542 c HN 0.655 nan 8.230 nan 0.000 0.473 543 L N 3.319 124.567 121.223 0.041 0.000 2.275 543 L HA 0.743 5.083 4.340 0.000 0.000 0.288 543 L C -0.063 176.785 176.870 -0.037 0.000 1.046 543 L CA 0.556 55.393 54.840 -0.004 0.000 0.805 543 L CB 1.364 43.333 42.059 -0.151 0.000 1.193 543 L HN 0.598 nan 8.230 nan 0.000 0.426 544 S N 6.042 121.782 115.700 0.067 0.000 2.669 544 S HA 0.604 5.074 4.470 0.000 0.000 0.315 544 S C -0.441 174.183 174.600 0.041 0.000 1.106 544 S CA -0.613 57.674 58.200 0.145 0.000 1.107 544 S CB 0.044 63.467 63.200 0.373 0.000 0.990 544 S HN 0.631 nan 8.310 nan 0.000 0.471 545 I N 4.306 124.875 120.570 -0.001 0.000 2.352 545 I HA 0.537 4.707 4.170 0.000 0.000 0.290 545 I C 0.342 176.494 176.117 0.057 0.000 1.036 545 I CA -0.216 61.077 61.300 -0.011 0.000 1.336 545 I CB 1.109 39.120 38.000 0.018 0.000 1.407 545 I HN 0.682 nan 8.210 nan 0.000 0.497 546 A N 5.789 128.624 122.820 0.025 0.000 2.427 546 A HA 0.470 4.790 4.320 0.000 0.000 0.298 546 A C -0.664 176.941 177.584 0.035 0.000 1.036 546 A CA -0.733 51.339 52.037 0.058 0.000 0.701 546 A CB 0.949 19.986 19.000 0.061 0.000 1.250 546 A HN 0.711 nan 8.150 nan 0.000 0.412 547 E N 2.380 122.599 120.200 0.033 0.000 2.220 547 E HA 0.255 4.605 4.350 0.000 0.000 0.272 547 E C -0.363 176.337 176.600 0.167 0.000 1.099 547 E CA 0.105 56.497 56.400 -0.012 0.000 0.907 547 E CB 0.475 29.980 29.700 -0.327 0.000 1.022 547 E HN 0.423 nan 8.360 nan 0.000 0.428 548 I N 1.429 122.136 120.570 0.228 0.000 2.750 548 I HA 0.140 4.310 4.170 0.000 0.000 0.308 548 I C 0.794 177.050 176.117 0.232 0.000 1.016 548 I CA -0.779 60.647 61.300 0.210 0.000 1.098 548 I CB 1.581 39.624 38.000 0.073 0.000 1.279 548 I HN 0.376 nan 8.210 nan 0.000 0.454 549 S N 3.400 119.143 115.700 0.072 0.000 2.572 549 S HA 0.181 4.651 4.470 0.000 0.000 0.279 549 S C -0.259 174.289 174.600 -0.085 0.000 1.341 549 S CA 0.118 58.241 58.200 -0.128 0.000 1.043 549 S CB 0.190 63.332 63.200 -0.097 0.000 0.887 549 S HN 0.718 nan 8.310 nan 0.000 0.516 550 N N 0.331 118.946 118.700 -0.142 0.000 2.525 550 N HA 0.587 5.327 4.740 0.000 0.000 0.270 550 N C -1.326 174.151 175.510 -0.055 0.000 1.321 550 N CA -0.362 52.655 53.050 -0.056 0.000 0.797 550 N CB 2.237 40.715 38.487 -0.015 0.000 1.529 550 N HN 0.760 nan 8.380 nan 0.000 0.491 551 T N -0.636 113.919 114.554 0.002 0.000 2.924 551 T HA 0.548 4.898 4.350 0.000 0.000 0.291 551 T C 1.106 175.819 174.700 0.021 0.000 1.045 551 T CA -0.272 61.823 62.100 -0.009 0.000 1.015 551 T CB 1.147 70.014 68.868 -0.002 0.000 1.103 551 T HN 0.561 nan 8.240 nan 0.000 0.496 552 L N -1.247 119.924 121.223 -0.086 0.000 3.832 552 L HA -0.237 4.103 4.340 0.000 0.000 0.359 552 L C 0.197 176.817 176.870 -0.416 0.000 2.750 552 L CA 1.784 56.453 54.840 -0.285 0.000 2.342 552 L CB -1.335 40.512 42.059 -0.354 0.000 2.206 552 L HN 0.773 nan 8.230 nan 0.000 0.725 553 F N 1.263 121.191 119.950 -0.037 0.000 2.318 553 F HA 0.547 5.074 4.527 0.000 0.000 0.356 553 F C 1.055 176.831 175.800 -0.040 0.000 1.109 553 F CA 0.253 58.233 58.000 -0.033 0.000 1.234 553 F CB 0.818 39.801 39.000 -0.029 0.000 1.545 553 F HN 0.301 nan 8.300 nan 0.000 0.534 554 G N 1.624 110.461 108.800 0.060 0.000 2.781 554 G HA2 -0.269 3.692 3.960 0.000 0.000 0.683 554 G HA3 -0.269 3.692 3.960 0.000 0.000 0.683 554 G C 0.480 175.357 174.900 -0.039 0.000 1.390 554 G CA -0.090 45.024 45.100 0.024 0.000 0.850 554 G HN 0.621 nan 8.290 nan 0.000 0.557 555 E N -1.096 119.064 120.200 -0.066 0.000 2.216 555 E HA 0.229 4.579 4.350 0.000 0.000 0.192 555 E C 0.267 176.578 176.600 -0.482 0.000 0.988 555 E CA 0.594 56.849 56.400 -0.242 0.000 0.834 555 E CB 0.069 29.670 29.700 -0.164 0.000 0.772 555 E HN 0.390 nan 8.360 nan 0.000 0.479 556 F N -0.290 119.632 119.950 -0.046 0.000 2.613 556 F HA 0.420 4.947 4.527 0.000 0.000 0.310 556 F C -0.922 174.836 175.800 -0.070 0.000 1.085 556 F CA -1.101 56.864 58.000 -0.059 0.000 0.945 556 F CB 1.882 40.829 39.000 -0.089 0.000 1.298 556 F HN -0.207 nan 8.300 nan 0.000 0.455 557 R N 1.859 122.460 120.500 0.168 0.000 2.451 557 R HA 0.695 5.035 4.340 0.000 0.000 0.307 557 R C -1.743 174.572 176.300 0.026 0.000 0.965 557 R CA -0.539 55.588 56.100 0.045 0.000 0.865 557 R CB 1.094 31.403 30.300 0.014 0.000 1.174 557 R HN 0.591 nan 8.270 nan 0.000 0.455 558 I N 4.060 124.605 120.570 -0.041 0.000 2.269 558 I HA 0.129 4.299 4.170 0.000 0.000 0.293 558 I C -0.011 176.038 176.117 -0.113 0.000 1.106 558 I CA -0.890 60.378 61.300 -0.054 0.000 1.248 558 I CB 1.326 39.304 38.000 -0.036 0.000 1.444 558 I HN 0.496 nan 8.210 nan 0.000 0.497 559 V N 8.885 128.735 119.914 -0.106 0.000 2.394 559 V HA 0.547 4.667 4.120 0.000 0.000 0.282 559 V C -2.294 173.699 176.094 -0.168 0.000 1.031 559 V CA -2.029 60.179 62.300 -0.154 0.000 0.881 559 V CB 1.619 33.370 31.823 -0.120 0.000 0.982 559 V HN 0.457 nan 8.190 nan 0.000 0.451 560 P HA 0.297 nan 4.420 nan 0.000 0.280 560 P C -0.621 176.716 177.300 0.062 0.000 1.300 560 P CA -0.134 62.872 63.100 -0.156 0.000 0.785 560 P CB 0.873 32.374 31.700 -0.332 0.000 0.874 561 L N 4.106 125.316 121.223 -0.022 0.000 2.375 561 L HA 0.469 4.809 4.340 0.000 0.000 0.271 561 L C 0.491 177.390 176.870 0.047 0.000 1.107 561 L CA -0.889 53.921 54.840 -0.049 0.000 0.806 561 L CB 0.799 42.705 42.059 -0.256 0.000 1.146 561 L HN 0.276 nan 8.230 nan 0.000 0.447 562 L N 3.511 124.769 121.223 0.058 0.000 2.386 562 L HA 0.813 5.153 4.340 0.000 0.000 0.271 562 L C -0.792 176.170 176.870 0.153 0.000 0.993 562 L CA -0.491 54.328 54.840 -0.035 0.000 0.819 562 L CB 2.128 43.889 42.059 -0.496 0.000 1.294 562 L HN 0.374 nan 8.230 nan 0.000 0.414 563 V N 0.929 120.876 119.914 0.055 0.000 3.120 563 V HA 0.669 4.789 4.120 0.000 0.000 0.303 563 V C -1.084 174.943 176.094 -0.111 0.000 1.238 563 V CA -0.762 61.512 62.300 -0.043 0.000 1.008 563 V CB 1.749 33.485 31.823 -0.146 0.000 1.064 563 V HN 0.918 nan 8.190 nan 0.000 0.434 564 E N 3.169 123.264 120.200 -0.175 0.000 2.175 564 E HA 0.513 4.863 4.350 0.000 0.000 0.278 564 E C -0.969 175.375 176.600 -0.428 0.000 0.969 564 E CA -0.952 55.190 56.400 -0.431 0.000 0.796 564 E CB 1.579 31.037 29.700 -0.404 0.000 1.104 564 E HN 0.713 nan 8.360 nan 0.000 0.395 565 I N 5.554 125.843 120.570 -0.468 0.000 2.496 565 I HA 0.172 4.342 4.170 0.000 0.000 0.285 565 I C 0.170 176.095 176.117 -0.321 0.000 1.080 565 I CA -0.085 61.006 61.300 -0.348 0.000 1.404 565 I CB 0.119 37.942 38.000 -0.295 0.000 1.403 565 I HN 0.589 nan 8.210 nan 0.000 0.539 566 L N 5.818 126.800 121.223 -0.402 0.000 2.319 566 L HA 0.539 4.879 4.340 0.000 0.000 0.267 566 L C 0.063 176.908 176.870 -0.042 0.000 1.011 566 L CA -0.946 53.673 54.840 -0.368 0.000 0.818 566 L CB 2.126 43.750 42.059 -0.725 0.000 1.316 566 L HN 0.466 nan 8.230 nan 0.000 0.432 567 K N 1.138 121.603 120.400 0.108 0.000 2.235 567 K HA 0.264 4.584 4.320 0.000 0.000 0.266 567 K C 0.568 177.271 176.600 0.170 0.000 0.980 567 K CA -0.616 55.719 56.287 0.080 0.000 0.849 567 K CB 1.190 33.651 32.500 -0.065 0.000 1.098 567 K HN 0.514 nan 8.250 nan 0.000 0.445 568 N N 1.882 120.666 118.700 0.139 0.000 2.122 568 N HA -0.213 4.527 4.740 0.000 0.000 0.199 568 N C -0.214 175.288 175.510 -0.013 0.000 1.007 568 N CA 1.650 54.695 53.050 -0.008 0.000 0.892 568 N CB 0.074 38.459 38.487 -0.170 0.000 1.050 568 N HN 0.650 nan 8.380 nan 0.000 0.468 569 D N -2.222 118.151 120.400 -0.046 0.000 2.636 569 D HA 0.673 5.313 4.640 0.000 0.000 0.275 569 D C 0.187 176.464 176.300 -0.038 0.000 1.130 569 D CA -0.325 53.652 54.000 -0.039 0.000 1.031 569 D CB 2.368 43.135 40.800 -0.055 0.000 1.451 569 D HN 0.221 nan 8.370 nan 0.000 0.505 570 G N 0.000 108.783 108.800 -0.028 0.000 5.446 570 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 570 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 570 G CA 0.000 nan 45.100 nan 0.000 0.502 570 G HN 0.000 nan 8.290 nan 0.000 0.925