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_C 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 0.000 174.752 174.900 -0.246 0.000 0.946 124 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 125 A N 2.913 125.515 122.820 -0.364 0.000 2.615 125 A HA 0.519 4.839 4.320 -0.000 0.000 0.230 125 A C -1.358 175.861 177.584 -0.608 0.000 1.062 125 A CA -0.033 51.555 52.037 -0.747 0.000 0.758 125 A CB -0.269 18.160 19.000 -0.950 0.000 0.995 125 A HN 0.470 nan 8.150 nan 0.000 0.511 126 P HA 0.450 nan 4.420 nan 0.000 0.270 126 P C -0.490 176.582 177.300 -0.380 0.000 1.223 126 P CA 0.114 62.944 63.100 -0.450 0.000 0.785 126 P CB 0.482 31.925 31.700 -0.428 0.000 0.923 127 I N 0.221 120.628 120.570 -0.271 0.000 2.775 127 I HA 0.221 4.390 4.170 -0.000 0.000 0.295 127 I C -0.300 175.701 176.117 -0.192 0.000 1.287 127 I CA -0.923 60.227 61.300 -0.250 0.000 1.029 127 I CB 1.374 39.287 38.000 -0.146 0.000 1.282 127 I HN 0.352 nan 8.210 nan 0.000 0.426 128 H N 4.060 123.079 119.070 -0.086 0.000 2.913 128 H HA 0.061 4.617 4.556 -0.001 0.000 0.365 128 H C -0.747 174.581 175.328 0.001 0.000 1.155 128 H CA 0.249 56.225 56.048 -0.120 0.000 1.417 128 H CB 0.401 30.047 29.762 -0.194 0.000 1.386 128 H HN 0.467 nan 8.280 nan 0.000 0.614 129 D N 1.983 122.519 120.400 0.226 0.000 2.400 129 D HA 0.005 4.644 4.640 -0.000 0.000 0.238 129 D C -1.236 175.189 176.300 0.208 0.000 1.157 129 D CA -1.515 52.598 54.000 0.189 0.000 0.889 129 D CB 0.287 41.190 40.800 0.171 0.000 1.199 129 D HN 0.282 nan 8.370 nan 0.000 0.436 130 P HA -0.128 nan 4.420 nan 0.000 0.217 130 P C 0.504 177.813 177.300 0.015 0.000 1.148 130 P CA 0.985 64.119 63.100 0.057 0.000 0.828 130 P CB 0.247 31.960 31.700 0.022 0.000 0.783 131 D N -2.163 118.194 120.400 -0.072 0.000 2.389 131 D HA -0.108 4.531 4.640 -0.000 0.000 0.221 131 D C 1.042 177.128 176.300 -0.357 0.000 0.974 131 D CA 0.990 54.843 54.000 -0.244 0.000 0.923 131 D CB -0.352 40.210 40.800 -0.396 0.000 0.892 131 D HN 0.274 nan 8.370 nan 0.000 0.518 132 F N 0.120 120.058 119.950 -0.021 0.000 2.717 132 F HA 0.123 4.649 4.527 -0.000 0.000 0.297 132 F C 0.859 176.656 175.800 -0.005 0.000 1.113 132 F CA -0.511 57.470 58.000 -0.032 0.000 1.319 132 F CB 0.313 39.245 39.000 -0.113 0.000 1.097 132 F HN -0.211 nan 8.300 nan 0.000 0.595 133 I N 1.178 121.852 120.570 0.173 0.000 2.741 133 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 133 I C 1.465 177.638 176.117 0.093 0.000 1.192 133 I CA 0.358 61.733 61.300 0.124 0.000 1.426 133 I CB -0.900 37.152 38.000 0.087 0.000 1.367 133 I HN 0.471 nan 8.210 nan 0.000 0.563 134 G N 4.728 113.585 108.800 0.094 0.000 2.141 134 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.231 134 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.231 134 G C 0.740 175.694 174.900 0.090 0.000 0.984 134 G CA -0.009 45.136 45.100 0.075 0.000 0.660 134 G HN 1.129 nan 8.290 nan 0.000 0.525 135 G N -0.663 108.214 108.800 0.128 0.000 3.596 135 G HA2 0.535 4.494 3.960 -0.000 0.000 0.274 135 G HA3 0.535 4.494 3.960 -0.000 0.000 0.274 135 G C 0.156 175.173 174.900 0.194 0.000 1.007 135 G CA 0.018 45.218 45.100 0.167 0.000 0.825 135 G HN 0.409 nan 8.290 nan 0.000 0.508 136 I N 0.386 121.040 120.570 0.140 0.000 2.530 136 I HA 0.491 4.661 4.170 -0.000 0.000 0.297 136 I C 1.254 177.467 176.117 0.160 0.000 1.011 136 I CA -0.769 60.608 61.300 0.128 0.000 1.107 136 I CB 0.880 38.898 38.000 0.031 0.000 1.285 136 I HN 0.199 nan 8.210 nan 0.000 0.436 137 G N 4.380 113.318 108.800 0.229 0.000 2.416 137 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.301 137 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.301 137 G C 0.305 175.302 174.900 0.161 0.000 0.985 137 G CA 0.516 45.768 45.100 0.254 0.000 0.934 137 G HN 0.531 nan 8.290 nan 0.000 0.513 138 K N -0.121 120.363 120.400 0.141 0.000 2.306 138 K HA 0.355 4.675 4.320 -0.000 0.000 0.236 138 K C 0.435 177.030 176.600 -0.010 0.000 1.013 138 K CA -0.856 55.450 56.287 0.032 0.000 0.857 138 K CB 1.038 33.557 32.500 0.032 0.000 1.214 138 K HN 0.389 nan 8.250 nan 0.000 0.449 139 E N 2.208 122.295 120.200 -0.189 0.000 2.292 139 E HA 0.002 4.352 4.350 -0.000 0.000 0.265 139 E C 0.869 177.459 176.600 -0.017 0.000 1.093 139 E CA 0.048 56.249 56.400 -0.331 0.000 0.922 139 E CB 0.313 29.615 29.700 -0.664 0.000 1.001 139 E HN 0.348 nan 8.360 nan 0.000 0.444 140 L N 2.844 124.142 121.223 0.125 0.000 2.023 140 L HA -0.019 4.320 4.340 -0.000 0.000 0.205 140 L C 1.124 178.007 176.870 0.021 0.000 1.073 140 L CA 1.098 55.985 54.840 0.078 0.000 0.745 140 L CB 0.073 42.183 42.059 0.086 0.000 0.900 140 L HN 0.495 nan 8.230 nan 0.000 0.435 141 I N 0.470 121.048 120.570 0.013 0.000 2.460 141 I HA 0.180 4.350 4.170 -0.000 0.000 0.277 141 I C -0.810 175.298 176.117 -0.014 0.000 1.057 141 I CA -0.471 60.772 61.300 -0.096 0.000 1.179 141 I CB 1.513 39.275 38.000 -0.398 0.000 1.329 141 I HN -0.218 nan 8.210 nan 0.000 0.478 142 V N 5.233 125.174 119.914 0.044 0.000 2.461 142 V HA 0.411 4.531 4.120 -0.000 0.000 0.275 142 V C -0.054 176.081 176.094 0.068 0.000 1.047 142 V CA 0.091 62.444 62.300 0.087 0.000 0.955 142 V CB 1.286 33.159 31.823 0.084 0.000 0.988 142 V HN 0.679 nan 8.190 nan 0.000 0.471 143 D N 3.299 123.743 120.400 0.073 0.000 2.653 143 D HA 0.313 4.953 4.640 -0.000 0.000 0.258 143 D C -0.366 175.999 176.300 0.108 0.000 1.252 143 D CA -0.405 53.657 54.000 0.103 0.000 0.777 143 D CB 2.367 43.260 40.800 0.155 0.000 1.339 143 D HN 0.342 nan 8.370 nan 0.000 0.422 144 N N -0.107 118.681 118.700 0.147 0.000 2.428 144 N HA 0.218 4.958 4.740 -0.000 0.000 0.249 144 N C 1.152 176.764 175.510 0.171 0.000 1.092 144 N CA 1.115 54.297 53.050 0.220 0.000 0.833 144 N CB -0.150 38.487 38.487 0.250 0.000 1.575 144 N HN 0.359 nan 8.380 nan 0.000 0.476 145 A N 1.222 124.117 122.820 0.125 0.000 1.824 145 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 145 A C 0.864 178.497 177.584 0.081 0.000 1.209 145 A CA 0.875 52.967 52.037 0.092 0.000 0.614 145 A CB -1.180 17.859 19.000 0.066 0.000 0.852 145 A HN 0.224 nan 8.150 nan 0.000 0.447 146 S N 1.706 117.454 115.700 0.079 0.000 2.643 146 S HA 0.056 4.525 4.470 -0.000 0.000 0.310 146 S C -0.463 174.186 174.600 0.081 0.000 1.253 146 S CA 0.044 58.276 58.200 0.052 0.000 1.047 146 S CB -0.085 63.152 63.200 0.060 0.000 0.767 146 S HN 0.465 nan 8.310 nan 0.000 0.498 147 D N 1.970 122.389 120.400 0.031 0.000 2.389 147 D HA 0.111 4.750 4.640 -0.000 0.000 0.247 147 D C 1.487 177.853 176.300 0.110 0.000 1.128 147 D CA -0.349 53.679 54.000 0.047 0.000 0.884 147 D CB 0.954 41.761 40.800 0.011 0.000 1.194 147 D HN 0.212 nan 8.370 nan 0.000 0.441 148 V N 2.581 122.568 119.914 0.121 0.000 2.250 148 V HA -0.308 3.811 4.120 -0.000 0.000 0.250 148 V C 2.400 178.631 176.094 0.228 0.000 1.060 148 V CA 2.564 64.975 62.300 0.185 0.000 1.030 148 V CB -1.060 30.805 31.823 0.069 0.000 0.643 148 V HN 0.772 nan 8.190 nan 0.000 0.445 149 T N -1.384 113.230 114.554 0.100 0.000 3.228 149 T HA -0.069 4.280 4.350 -0.000 0.000 0.261 149 T C 1.567 176.289 174.700 0.038 0.000 1.171 149 T CA 0.985 63.117 62.100 0.052 0.000 1.056 149 T CB -0.447 68.411 68.868 -0.016 0.000 0.938 149 T HN 0.643 nan 8.240 nan 0.000 0.539 150 S N -0.344 115.368 115.700 0.020 0.000 2.558 150 S HA 0.266 4.735 4.470 -0.000 0.000 0.217 150 S C 0.026 174.551 174.600 -0.125 0.000 0.975 150 S CA -0.811 57.317 58.200 -0.121 0.000 0.912 150 S CB -0.619 62.434 63.200 -0.245 0.000 0.776 150 S HN 0.443 nan 8.310 nan 0.000 0.526 151 F N 2.840 122.840 119.950 0.085 0.000 2.420 151 F HA 0.604 5.131 4.527 -0.000 0.000 0.342 151 F C -0.072 175.815 175.800 0.144 0.000 1.113 151 F CA -1.230 56.823 58.000 0.088 0.000 1.059 151 F CB 1.043 40.039 39.000 -0.006 0.000 1.128 151 F HN 0.243 nan 8.300 nan 0.000 0.475 152 Y N 1.751 122.097 120.300 0.076 0.000 2.609 152 Y HA 0.749 5.299 4.550 -0.000 0.000 0.342 152 Y C -3.325 172.567 175.900 -0.013 0.000 1.058 152 Y CA -4.187 53.914 58.100 0.001 0.000 1.055 152 Y CB 0.593 39.016 38.460 -0.061 0.000 1.292 152 Y HN 0.228 nan 8.280 nan 0.000 0.476 153 P HA 0.186 nan 4.420 nan 0.000 0.285 153 P C -0.228 176.965 177.300 -0.180 0.000 1.259 153 P CA -0.185 62.839 63.100 -0.126 0.000 0.794 153 P CB 1.931 33.675 31.700 0.074 0.000 0.940 154 S N 3.004 118.549 115.700 -0.258 0.000 2.618 154 S HA 0.430 4.900 4.470 -0.000 0.000 0.254 154 S C 0.666 175.168 174.600 -0.164 0.000 1.284 154 S CA -0.499 57.591 58.200 -0.184 0.000 0.975 154 S CB -0.359 62.735 63.200 -0.175 0.000 1.022 154 S HN 0.663 nan 8.310 nan 0.000 0.571 155 A N -0.314 122.435 122.820 -0.118 0.000 2.313 155 A HA 0.584 4.904 4.320 -0.000 0.000 0.261 155 A C -0.193 177.325 177.584 -0.111 0.000 1.090 155 A CA -0.661 51.277 52.037 -0.165 0.000 0.807 155 A CB -0.555 18.412 19.000 -0.054 0.000 1.055 155 A HN 0.575 nan 8.150 nan 0.000 0.492 156 F N 0.722 120.697 119.950 0.042 0.000 2.563 156 F HA 0.176 4.703 4.527 -0.000 0.000 0.363 156 F C 1.215 177.053 175.800 0.063 0.000 1.123 156 F CA 0.553 58.584 58.000 0.052 0.000 1.307 156 F CB 0.411 39.446 39.000 0.058 0.000 1.115 156 F HN 0.422 nan 8.300 nan 0.000 0.592 157 Q N 1.352 121.338 119.800 0.310 0.000 2.214 157 Q HA 0.272 4.611 4.340 -0.000 0.000 0.251 157 Q C -0.643 175.501 176.000 0.239 0.000 0.936 157 Q CA -0.897 55.039 55.803 0.221 0.000 0.894 157 Q CB 1.770 30.626 28.738 0.197 0.000 1.252 157 Q HN 0.495 nan 8.270 nan 0.000 0.448 158 E N 1.515 121.835 120.200 0.200 0.000 2.174 158 E HA 0.280 4.630 4.350 -0.000 0.000 0.282 158 E C -1.220 175.532 176.600 0.253 0.000 0.992 158 E CA -0.095 56.415 56.400 0.183 0.000 0.803 158 E CB 0.418 30.183 29.700 0.109 0.000 1.090 158 E HN 0.629 nan 8.360 nan 0.000 0.396 159 H N 1.597 120.716 119.070 0.080 0.000 2.990 159 H HA 0.394 4.949 4.556 -0.001 0.000 0.343 159 H C -0.918 174.481 175.328 0.118 0.000 1.270 159 H CA -1.246 54.879 56.048 0.128 0.000 1.118 159 H CB 0.484 30.361 29.762 0.192 0.000 1.861 159 H HN 0.453 nan 8.280 nan 0.000 0.544 160 L N 2.213 123.493 121.223 0.094 0.000 2.654 160 L HA 0.009 4.349 4.340 -0.000 0.000 0.271 160 L C 0.019 176.794 176.870 -0.158 0.000 1.169 160 L CA 0.063 54.905 54.840 0.003 0.000 0.947 160 L CB -0.112 42.039 42.059 0.153 0.000 1.232 160 L HN 0.669 nan 8.230 nan 0.000 0.486 161 N N 5.316 123.857 118.700 -0.265 0.000 2.406 161 N HA -0.074 4.666 4.740 -0.000 0.000 0.265 161 N C 0.425 175.830 175.510 -0.176 0.000 1.203 161 N CA -0.066 52.763 53.050 -0.369 0.000 0.945 161 N CB 0.431 38.731 38.487 -0.311 0.000 1.165 161 N HN 0.573 nan 8.380 nan 0.000 0.485 162 F N 2.840 122.687 119.950 -0.172 0.000 2.797 162 F HA 0.444 4.971 4.527 -0.001 0.000 0.302 162 F C 0.176 175.947 175.800 -0.049 0.000 1.130 162 F CA -0.606 57.376 58.000 -0.030 0.000 1.387 162 F CB -0.093 38.949 39.000 0.069 0.000 1.107 162 F HN 0.136 nan 8.300 nan 0.000 0.577 163 I N 2.766 123.021 120.570 -0.526 0.000 2.339 163 I HA 0.351 4.520 4.170 -0.000 0.000 0.290 163 I C -2.331 173.665 176.117 -0.201 0.000 0.994 163 I CA -2.310 58.772 61.300 -0.363 0.000 1.191 163 I CB 1.186 38.838 38.000 -0.581 0.000 1.343 163 I HN -0.207 nan 8.210 nan 0.000 0.458 164 P HA 0.103 nan 4.420 nan 0.000 0.264 164 P C -0.545 176.703 177.300 -0.087 0.000 1.193 164 P CA -0.031 62.956 63.100 -0.189 0.000 0.763 164 P CB 0.677 32.136 31.700 -0.403 0.000 0.810 165 A N 5.435 128.184 122.820 -0.118 0.000 2.279 165 A HA 0.643 4.962 4.320 -0.000 0.000 0.303 165 A C -2.212 175.311 177.584 -0.101 0.000 1.108 165 A CA -1.570 50.401 52.037 -0.110 0.000 0.830 165 A CB -0.657 18.259 19.000 -0.139 0.000 1.106 165 A HN 0.383 nan 8.150 nan 0.000 0.493 166 P HA 0.186 nan 4.420 nan 0.000 0.269 166 P C 0.642 177.899 177.300 -0.071 0.000 1.215 166 P CA 0.313 63.398 63.100 -0.025 0.000 0.780 166 P CB 0.619 32.341 31.700 0.037 0.000 0.898 167 T N -3.537 111.007 114.554 -0.017 0.000 3.044 167 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 167 T C 0.410 175.213 174.700 0.171 0.000 1.019 167 T CA 0.081 62.151 62.100 -0.049 0.000 0.921 167 T CB -0.531 68.310 68.868 -0.045 0.000 1.053 167 T HN 0.542 nan 8.240 nan 0.000 0.533 168 T N -3.238 111.469 114.554 0.255 0.000 2.865 168 T HA 0.656 5.005 4.350 -0.000 0.000 0.294 168 T C 1.442 176.260 174.700 0.197 0.000 1.119 168 T CA -0.114 62.130 62.100 0.240 0.000 1.007 168 T CB 1.245 70.183 68.868 0.117 0.000 1.225 168 T HN -0.038 nan 8.240 nan 0.000 0.515 169 G N 0.350 109.183 108.800 0.055 0.000 2.448 169 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.219 169 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.219 169 G C 1.369 176.259 174.900 -0.017 0.000 1.127 169 G CA 1.079 46.150 45.100 -0.048 0.000 0.766 169 G HN 1.186 nan 8.290 nan 0.000 0.552 170 S N -0.510 115.197 115.700 0.012 0.000 2.559 170 S HA 0.410 4.880 4.470 -0.000 0.000 0.226 170 S C 1.315 175.923 174.600 0.015 0.000 1.000 170 S CA 0.345 58.548 58.200 0.005 0.000 0.948 170 S CB 0.367 63.570 63.200 0.004 0.000 0.870 170 S HN 0.447 nan 8.310 nan 0.000 0.497 171 G N 1.266 110.087 108.800 0.034 0.000 2.265 171 G HA2 0.307 4.267 3.960 -0.000 0.000 0.240 171 G HA3 0.307 4.267 3.960 -0.000 0.000 0.240 171 G C -0.245 174.656 174.900 0.002 0.000 1.270 171 G CA -0.111 45.002 45.100 0.022 0.000 0.901 171 G HN 0.533 nan 8.290 nan 0.000 0.507 172 c N 3.890 122.475 118.600 -0.025 0.000 2.301 172 c HA 0.766 5.336 4.570 -0.000 0.000 0.323 172 c C 0.573 174.603 174.090 -0.100 0.000 1.265 172 c CA -0.422 55.891 56.329 -0.026 0.000 1.503 172 c CB -0.223 42.282 42.510 -0.009 0.000 2.195 172 c HN 0.913 nan 8.230 nan 0.000 0.477 173 T N 4.469 118.944 114.554 -0.131 0.000 2.842 173 T HA 0.670 5.019 4.350 -0.000 0.000 0.308 173 T C -0.476 174.043 174.700 -0.303 0.000 1.041 173 T CA -0.572 61.330 62.100 -0.329 0.000 0.964 173 T CB 0.522 69.093 68.868 -0.497 0.000 0.972 173 T HN 0.856 nan 8.240 nan 0.000 0.460 174 R N 2.252 122.579 120.500 -0.289 0.000 2.817 174 R HA 0.599 4.939 4.340 -0.000 0.000 0.268 174 R C -0.660 175.487 176.300 -0.255 0.000 1.027 174 R CA -1.305 54.611 56.100 -0.308 0.000 0.928 174 R CB 1.276 31.373 30.300 -0.338 0.000 1.228 174 R HN 0.513 nan 8.270 nan 0.000 0.469 175 I N -0.671 119.695 120.570 -0.340 0.000 6.251 175 I HA -0.127 4.043 4.170 -0.000 0.000 0.126 175 I C -2.390 173.711 176.117 -0.027 0.000 1.823 175 I CA -0.347 60.826 61.300 -0.211 0.000 2.038 175 I CB -2.488 35.433 38.000 -0.132 0.000 3.460 175 I HN 0.523 nan 8.210 nan 0.000 0.169 176 P HA 0.334 nan 4.420 nan 0.000 0.275 176 P C -0.038 177.367 177.300 0.175 0.000 1.227 176 P CA 0.088 63.300 63.100 0.187 0.000 0.781 176 P CB 2.086 34.015 31.700 0.382 0.000 0.906 177 S N 2.645 118.448 115.700 0.171 0.000 2.521 177 S HA 0.752 5.222 4.470 -0.000 0.000 0.295 177 S C -1.682 173.182 174.600 0.441 0.000 1.098 177 S CA -0.584 57.756 58.200 0.233 0.000 0.999 177 S CB 0.335 63.626 63.200 0.151 0.000 1.034 177 S HN 0.375 nan 8.310 nan 0.000 0.483 178 F N 3.210 123.344 119.950 0.308 0.000 2.596 178 F HA 0.657 5.183 4.527 -0.000 0.000 0.311 178 F C -1.440 174.540 175.800 0.299 0.000 1.116 178 F CA -0.481 57.739 58.000 0.367 0.000 0.957 178 F CB 1.892 41.140 39.000 0.413 0.000 1.250 178 F HN 0.646 nan 8.300 nan 0.000 0.444 179 D N 5.280 125.471 120.400 -0.349 0.000 2.753 179 D HA 0.517 5.157 4.640 -0.000 0.000 0.224 179 D C -1.696 174.333 176.300 -0.451 0.000 1.213 179 D CA -0.391 53.511 54.000 -0.163 0.000 0.833 179 D CB 2.168 42.978 40.800 0.017 0.000 1.607 179 D HN 0.755 nan 8.370 nan 0.000 0.463 180 M N 3.155 122.675 119.600 -0.132 0.000 2.182 180 M HA 0.362 4.841 4.480 -0.000 0.000 0.266 180 M C -0.927 175.387 176.300 0.023 0.000 0.989 180 M CA -0.353 54.906 55.300 -0.070 0.000 1.003 180 M CB 1.275 33.920 32.600 0.074 0.000 1.812 180 M HN 0.512 nan 8.290 nan 0.000 0.472 181 S N 3.586 119.237 115.700 -0.082 0.000 2.596 181 S HA 0.608 5.078 4.470 -0.000 0.000 0.262 181 S C 1.008 175.660 174.600 0.086 0.000 1.218 181 S CA 0.049 58.232 58.200 -0.028 0.000 0.998 181 S CB 0.887 63.983 63.200 -0.173 0.000 1.060 181 S HN 0.851 nan 8.310 nan 0.000 0.552 182 A N -0.169 122.707 122.820 0.094 0.000 2.238 182 A HA 0.210 4.530 4.320 -0.000 0.000 0.208 182 A C 1.932 179.641 177.584 0.209 0.000 1.177 182 A CA 1.006 53.142 52.037 0.167 0.000 0.804 182 A CB -1.165 17.908 19.000 0.121 0.000 0.823 182 A HN 0.994 nan 8.150 nan 0.000 0.482 183 T N -3.069 111.493 114.554 0.013 0.000 3.056 183 T HA 0.231 4.581 4.350 -0.000 0.000 0.243 183 T C 0.640 174.941 174.700 -0.665 0.000 0.995 183 T CA 0.715 62.706 62.100 -0.181 0.000 1.091 183 T CB -0.146 68.737 68.868 0.025 0.000 0.990 183 T HN 0.659 nan 8.240 nan 0.000 0.464 184 H N -0.202 118.590 119.070 -0.463 0.000 2.990 184 H HA 0.539 5.094 4.556 -0.001 0.000 0.336 184 H C -1.735 173.557 175.328 -0.060 0.000 1.306 184 H CA -1.547 54.256 56.048 -0.408 0.000 1.118 184 H CB 0.738 30.331 29.762 -0.282 0.000 1.856 184 H HN 0.424 nan 8.280 nan 0.000 0.538 185 Y N -0.555 119.713 120.300 -0.054 0.000 2.509 185 Y HA 0.710 5.260 4.550 -0.001 0.000 0.341 185 Y C -1.153 174.656 175.900 -0.152 0.000 1.038 185 Y CA -1.201 56.777 58.100 -0.203 0.000 1.089 185 Y CB 1.299 39.681 38.460 -0.129 0.000 1.241 185 Y HN 0.707 nan 8.280 nan 0.000 0.468 186 c N 3.111 121.617 118.600 -0.156 0.000 2.507 186 c HA 0.675 5.245 4.570 -0.000 0.000 0.319 186 c C -1.147 173.021 174.090 0.130 0.000 1.208 186 c CA -0.735 55.576 56.329 -0.030 0.000 1.619 186 c CB 0.720 43.219 42.510 -0.018 0.000 2.230 186 c HN 0.878 nan 8.230 nan 0.000 0.492 187 Y N 0.641 121.038 120.300 0.163 0.000 2.581 187 Y HA 0.795 5.345 4.550 -0.000 0.000 0.345 187 Y C -0.211 175.797 175.900 0.180 0.000 1.036 187 Y CA -0.268 58.036 58.100 0.340 0.000 1.042 187 Y CB 2.096 40.945 38.460 0.649 0.000 1.289 187 Y HN 0.736 nan 8.280 nan 0.000 0.471 188 T N 4.012 117.983 114.554 -0.972 0.000 2.827 188 T HA 0.490 4.840 4.350 -0.000 0.000 0.328 188 T C -2.257 172.042 174.700 -0.667 0.000 1.598 188 T CA -0.461 61.212 62.100 -0.712 0.000 1.043 188 T CB 0.630 69.332 68.868 -0.276 0.000 1.447 188 T HN 1.071 nan 8.240 nan 0.000 0.491 189 H N 1.760 120.642 119.070 -0.314 0.000 3.068 189 H HA 0.475 5.030 4.556 -0.001 0.000 0.342 189 H C -1.442 173.827 175.328 -0.098 0.000 1.284 189 H CA -1.013 54.937 56.048 -0.164 0.000 1.181 189 H CB 1.184 30.905 29.762 -0.069 0.000 1.898 189 H HN 0.563 nan 8.280 nan 0.000 0.540 190 N N 1.496 120.259 118.700 0.105 0.000 2.515 190 N HA 0.306 5.046 4.740 -0.000 0.000 0.279 190 N C -1.142 174.308 175.510 -0.101 0.000 1.164 190 N CA -0.246 52.790 53.050 -0.024 0.000 0.982 190 N CB 1.905 40.342 38.487 -0.083 0.000 1.170 190 N HN 0.377 nan 8.380 nan 0.000 0.474 191 V N 3.859 123.614 119.914 -0.265 0.000 2.638 191 V HA 0.522 4.642 4.120 -0.000 0.000 0.306 191 V C -0.174 175.675 176.094 -0.408 0.000 1.052 191 V CA -0.682 61.378 62.300 -0.400 0.000 0.885 191 V CB 1.662 33.050 31.823 -0.724 0.000 0.999 191 V HN 0.548 nan 8.190 nan 0.000 0.424 192 I N 4.302 124.735 120.570 -0.229 0.000 2.509 192 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 192 I C 0.715 176.791 176.117 -0.068 0.000 1.020 192 I CA -0.513 60.701 61.300 -0.143 0.000 1.088 192 I CB 2.441 40.385 38.000 -0.094 0.000 1.267 192 I HN 0.526 nan 8.210 nan 0.000 0.430 193 L N 3.070 124.285 121.223 -0.014 0.000 2.068 193 L HA -0.091 4.249 4.340 -0.000 0.000 0.204 193 L C 2.310 179.195 176.870 0.024 0.000 1.076 193 L CA 1.328 56.187 54.840 0.030 0.000 0.753 193 L CB -0.387 41.713 42.059 0.069 0.000 0.910 193 L HN 0.796 nan 8.230 nan 0.000 0.439 194 S N -0.835 114.878 115.700 0.022 0.000 2.562 194 S HA 0.288 4.757 4.470 -0.000 0.000 0.221 194 S C 0.820 175.429 174.600 0.014 0.000 0.975 194 S CA 0.240 58.452 58.200 0.021 0.000 0.918 194 S CB 0.088 63.304 63.200 0.027 0.000 0.772 194 S HN 0.523 nan 8.310 nan 0.000 0.531 195 G N -0.719 108.087 108.800 0.009 0.000 2.435 195 G HA2 -0.002 3.957 3.960 -0.000 0.000 0.603 195 G HA3 -0.002 3.957 3.960 -0.000 0.000 0.603 195 G C 0.228 175.140 174.900 0.019 0.000 1.496 195 G CA -0.604 44.502 45.100 0.010 0.000 0.896 195 G HN 0.306 nan 8.290 nan 0.000 0.657 196 c N 0.735 119.353 118.600 0.030 0.000 2.397 196 c HA -0.168 4.402 4.570 -0.000 0.000 0.286 196 c C 2.786 176.910 174.090 0.057 0.000 1.308 196 c CA 1.615 57.971 56.329 0.046 0.000 1.805 196 c CB -1.163 41.401 42.510 0.091 0.000 1.952 196 c HN 0.868 nan 8.230 nan 0.000 0.518 197 R N 1.756 122.288 120.500 0.054 0.000 2.153 197 R HA 0.064 4.404 4.340 -0.000 0.000 0.218 197 R C 0.679 177.027 176.300 0.080 0.000 1.072 197 R CA 0.767 56.905 56.100 0.063 0.000 0.990 197 R CB -0.964 29.365 30.300 0.048 0.000 0.889 197 R HN 0.564 nan 8.270 nan 0.000 0.452 198 D N 1.229 121.669 120.400 0.066 0.000 2.371 198 D HA -0.091 4.548 4.640 -0.000 0.000 0.256 198 D C -0.217 176.144 176.300 0.101 0.000 1.193 198 D CA 0.145 54.191 54.000 0.077 0.000 0.881 198 D CB 0.446 41.275 40.800 0.048 0.000 1.143 198 D HN 0.351 nan 8.370 nan 0.000 0.473 199 H N 2.809 121.898 119.070 0.032 0.000 2.586 199 H HA -0.029 4.526 4.556 -0.001 0.000 0.273 199 H C 1.657 177.014 175.328 0.049 0.000 0.997 199 H CA 0.500 56.569 56.048 0.034 0.000 1.177 199 H CB 0.749 30.535 29.762 0.039 0.000 1.471 199 H HN 0.538 nan 8.280 nan 0.000 0.538 200 S N 0.373 116.111 115.700 0.064 0.000 2.548 200 S HA -0.241 4.228 4.470 -0.000 0.000 0.252 200 S C 0.973 175.606 174.600 0.055 0.000 1.076 200 S CA 1.303 59.542 58.200 0.066 0.000 1.395 200 S CB -0.501 62.746 63.200 0.079 0.000 1.230 200 S HN 0.641 nan 8.310 nan 0.000 0.418 201 H N 0.606 119.647 119.070 -0.048 0.000 2.834 201 H HA 0.708 5.263 4.556 -0.001 0.000 0.369 201 H C -0.550 174.751 175.328 -0.045 0.000 1.174 201 H CA -0.134 55.886 56.048 -0.047 0.000 1.165 201 H CB 2.048 31.807 29.762 -0.004 0.000 1.820 201 H HN 0.780 nan 8.280 nan 0.000 0.558 202 S N 1.441 116.649 115.700 -0.821 0.000 2.615 202 S HA 0.528 4.998 4.470 -0.000 0.000 0.269 202 S C -1.542 172.732 174.600 -0.544 0.000 1.161 202 S CA -0.720 57.149 58.200 -0.552 0.000 0.817 202 S CB 1.679 64.684 63.200 -0.324 0.000 1.131 202 S HN 1.101 nan 8.310 nan 0.000 0.467 203 H N -1.012 117.871 119.070 -0.311 0.000 2.941 203 H HA 0.830 5.385 4.556 -0.001 0.000 0.344 203 H C -1.124 174.150 175.328 -0.090 0.000 1.235 203 H CA -1.012 54.923 56.048 -0.189 0.000 1.149 203 H CB 0.905 30.593 29.762 -0.124 0.000 1.885 203 H HN 0.572 nan 8.280 nan 0.000 0.558 204 Q N 0.214 120.055 119.800 0.067 0.000 2.399 204 Q HA 0.258 4.598 4.340 -0.000 0.000 0.276 204 Q C -1.545 174.499 176.000 0.073 0.000 1.098 204 Q CA -0.952 54.857 55.803 0.010 0.000 0.827 204 Q CB 3.091 31.773 28.738 -0.094 0.000 1.386 204 Q HN 0.775 nan 8.270 nan 0.000 0.443 205 Y N 1.057 121.273 120.300 -0.140 0.000 2.364 205 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 205 Y C -1.546 174.208 175.900 -0.243 0.000 0.975 205 Y CA -0.714 57.263 58.100 -0.205 0.000 1.089 205 Y CB 0.917 39.122 38.460 -0.426 0.000 1.192 205 Y HN 0.484 nan 8.280 nan 0.000 0.454 206 L N 6.119 126.808 121.223 -0.890 0.000 2.362 206 L HA 0.857 5.197 4.340 -0.000 0.000 0.275 206 L C -0.887 175.520 176.870 -0.773 0.000 0.998 206 L CA -1.149 53.298 54.840 -0.654 0.000 0.820 206 L CB 1.821 43.664 42.059 -0.360 0.000 1.270 206 L HN 0.835 nan 8.230 nan 0.000 0.415 207 A N 4.645 127.230 122.820 -0.392 0.000 2.356 207 A HA 0.750 5.070 4.320 -0.000 0.000 0.310 207 A C -1.389 176.176 177.584 -0.032 0.000 1.075 207 A CA -0.419 51.558 52.037 -0.100 0.000 0.746 207 A CB 1.704 20.910 19.000 0.344 0.000 1.221 207 A HN 0.702 nan 8.150 nan 0.000 0.443 208 L N 3.105 124.266 121.223 -0.104 0.000 2.349 208 L HA 0.818 5.157 4.340 -0.000 0.000 0.278 208 L C 0.151 176.823 176.870 -0.330 0.000 0.996 208 L CA -0.042 54.675 54.840 -0.204 0.000 0.825 208 L CB 1.660 43.653 42.059 -0.111 0.000 1.243 208 L HN 0.931 nan 8.230 nan 0.000 0.412 209 G N 3.312 111.622 108.800 -0.817 0.000 2.782 209 G HA2 0.681 4.641 3.960 -0.000 0.000 0.304 209 G HA3 0.681 4.641 3.960 -0.000 0.000 0.304 209 G C -1.493 173.035 174.900 -0.620 0.000 1.315 209 G CA -0.058 44.626 45.100 -0.693 0.000 0.791 209 G HN 0.710 nan 8.290 nan 0.000 0.519 210 V N -2.510 117.354 119.914 -0.082 0.000 3.159 210 V HA 0.763 4.882 4.120 -0.000 0.000 0.308 210 V C -0.636 175.511 176.094 0.087 0.000 1.190 210 V CA -1.179 61.135 62.300 0.023 0.000 1.037 210 V CB 1.640 33.367 31.823 -0.161 0.000 1.060 210 V HN 0.744 nan 8.190 nan 0.000 0.437 211 L N 2.950 124.208 121.223 0.058 0.000 2.290 211 L HA 0.623 4.962 4.340 -0.000 0.000 0.284 211 L C 0.469 177.018 176.870 -0.535 0.000 1.078 211 L CA -0.218 54.164 54.840 -0.763 0.000 0.815 211 L CB 0.821 41.761 42.059 -1.864 0.000 1.162 211 L HN 0.728 nan 8.230 nan 0.000 0.435 212 R N 1.444 121.607 120.500 -0.562 0.000 2.950 212 R HA 0.729 5.069 4.340 -0.000 0.000 0.253 212 R C -0.861 175.220 176.300 -0.365 0.000 1.168 212 R CA -0.756 55.065 56.100 -0.466 0.000 1.014 212 R CB 2.336 32.044 30.300 -0.987 0.000 1.228 212 R HN 0.617 nan 8.270 nan 0.000 0.487 213 T N -2.159 112.271 114.554 -0.208 0.000 2.933 213 T HA 0.303 4.653 4.350 -0.000 0.000 0.305 213 T C 0.223 175.053 174.700 0.217 0.000 1.092 213 T CA -0.867 61.241 62.100 0.015 0.000 1.008 213 T CB 1.725 70.559 68.868 -0.056 0.000 1.102 213 T HN 0.660 nan 8.240 nan 0.000 0.469 214 T N -0.174 114.572 114.554 0.321 0.000 2.726 214 T HA 0.525 4.875 4.350 -0.000 0.000 0.294 214 T C 1.774 176.559 174.700 0.140 0.000 1.013 214 T CA -0.241 62.021 62.100 0.271 0.000 0.996 214 T CB 0.243 69.232 68.868 0.201 0.000 1.016 214 T HN 1.043 nan 8.240 nan 0.000 0.529 215 A N 0.283 123.165 122.820 0.103 0.000 2.216 215 A HA 0.098 4.417 4.320 -0.000 0.000 0.214 215 A C 2.227 179.840 177.584 0.049 0.000 1.160 215 A CA 1.296 53.372 52.037 0.064 0.000 0.725 215 A CB -1.251 17.779 19.000 0.051 0.000 0.784 215 A HN 1.052 nan 8.150 nan 0.000 0.472 216 T N -5.674 108.916 114.554 0.060 0.000 3.069 216 T HA 0.435 4.785 4.350 -0.000 0.000 0.252 216 T C 1.275 176.005 174.700 0.050 0.000 1.053 216 T CA 1.022 63.151 62.100 0.050 0.000 0.964 216 T CB 0.384 69.283 68.868 0.053 0.000 1.005 216 T HN 1.519 nan 8.240 nan 0.000 0.532 217 G N 1.849 110.681 108.800 0.053 0.000 2.176 217 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.232 217 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.232 217 G C 0.068 175.008 174.900 0.066 0.000 0.986 217 G CA -0.545 44.578 45.100 0.038 0.000 0.643 217 G HN 0.625 nan 8.290 nan 0.000 0.522 218 R N 0.556 121.119 120.500 0.105 0.000 2.267 218 R HA 0.491 4.830 4.340 -0.000 0.000 0.319 218 R C 0.893 177.297 176.300 0.173 0.000 1.067 218 R CA -0.162 56.015 56.100 0.129 0.000 0.936 218 R CB 0.640 31.034 30.300 0.156 0.000 1.006 218 R HN 0.574 nan 8.270 nan 0.000 0.452 219 I N 0.950 121.565 120.570 0.075 0.000 2.581 219 I HA 0.491 4.661 4.170 -0.000 0.000 0.288 219 I C -0.392 175.872 176.117 0.245 0.000 1.047 219 I CA -0.357 61.003 61.300 0.100 0.000 1.374 219 I CB 0.478 38.498 38.000 0.033 0.000 1.423 219 I HN 0.506 nan 8.210 nan 0.000 0.549 220 F N 2.630 122.619 119.950 0.065 0.000 2.615 220 F HA 0.643 5.170 4.527 -0.000 0.000 0.312 220 F C -1.780 174.046 175.800 0.043 0.000 1.119 220 F CA -1.288 56.812 58.000 0.166 0.000 0.979 220 F CB 0.675 39.783 39.000 0.180 0.000 1.266 220 F HN 0.323 nan 8.300 nan 0.000 0.444 221 F N 2.321 122.393 119.950 0.203 0.000 2.434 221 F HA 0.390 4.917 4.527 -0.001 0.000 0.358 221 F C 0.793 176.760 175.800 0.279 0.000 1.136 221 F CA -0.266 57.709 58.000 -0.041 0.000 1.157 221 F CB 1.078 39.710 39.000 -0.613 0.000 1.167 221 F HN 0.641 nan 8.300 nan 0.000 0.539 222 S N 3.291 119.229 115.700 0.395 0.000 2.420 222 S HA 0.362 4.831 4.470 -0.000 0.000 0.313 222 S C 0.098 174.885 174.600 0.312 0.000 1.079 222 S CA -0.749 57.701 58.200 0.417 0.000 1.104 222 S CB 0.028 63.459 63.200 0.384 0.000 0.969 222 S HN 0.710 nan 8.310 nan 0.000 0.471 223 T N 3.354 118.097 114.554 0.315 0.000 2.910 223 T HA 0.461 4.811 4.350 -0.000 0.000 0.293 223 T C 0.977 175.736 174.700 0.098 0.000 1.015 223 T CA -0.656 61.550 62.100 0.176 0.000 1.094 223 T CB 0.813 69.828 68.868 0.246 0.000 0.968 223 T HN 0.592 nan 8.240 nan 0.000 0.521 224 L N 0.454 121.686 121.223 0.016 0.000 2.642 224 L HA 0.400 4.740 4.340 -0.000 0.000 0.233 224 L C 0.868 177.745 176.870 0.012 0.000 1.077 224 L CA -0.165 54.682 54.840 0.012 0.000 0.879 224 L CB 0.212 42.254 42.059 -0.028 0.000 1.151 224 L HN 0.415 nan 8.230 nan 0.000 0.495 225 R N 0.475 120.973 120.500 -0.003 0.000 2.473 225 R HA 0.399 4.739 4.340 -0.000 0.000 0.303 225 R C -0.970 175.317 176.300 -0.021 0.000 1.002 225 R CA -0.142 55.950 56.100 -0.014 0.000 0.884 225 R CB 1.672 31.949 30.300 -0.039 0.000 1.173 225 R HN -0.169 nan 8.270 nan 0.000 0.464 226 S N 4.800 120.509 115.700 0.014 0.000 2.530 226 S HA 0.729 5.199 4.470 -0.000 0.000 0.322 226 S C -0.021 174.581 174.600 0.003 0.000 1.085 226 S CA -0.679 57.543 58.200 0.038 0.000 1.096 226 S CB 0.111 63.435 63.200 0.207 0.000 0.988 226 S HN 0.560 nan 8.310 nan 0.000 0.466 227 I N 1.075 121.560 120.570 -0.141 0.000 2.969 227 I HA 0.722 4.892 4.170 -0.000 0.000 0.307 227 I C -0.773 175.311 176.117 -0.056 0.000 1.149 227 I CA -0.827 60.424 61.300 -0.081 0.000 1.008 227 I CB 2.258 40.186 38.000 -0.120 0.000 1.232 227 I HN 0.372 nan 8.210 nan 0.000 0.435 228 S N 3.859 119.561 115.700 0.003 0.000 2.449 228 S HA 0.607 5.077 4.470 -0.000 0.000 0.310 228 S C -0.757 173.803 174.600 -0.065 0.000 1.096 228 S CA -0.458 57.764 58.200 0.036 0.000 1.095 228 S CB 1.365 64.575 63.200 0.016 0.000 1.007 228 S HN 0.535 nan 8.310 nan 0.000 0.474 229 L N 4.219 125.392 121.223 -0.084 0.000 2.277 229 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 229 L C -1.130 175.699 176.870 -0.069 0.000 1.028 229 L CA -0.133 54.609 54.840 -0.164 0.000 0.835 229 L CB 0.734 42.577 42.059 -0.360 0.000 1.215 229 L HN 0.564 nan 8.230 nan 0.000 0.425 230 D N 2.636 123.000 120.400 -0.059 0.000 2.479 230 D HA 0.436 5.076 4.640 -0.000 0.000 0.246 230 D C -0.874 175.454 176.300 0.045 0.000 1.336 230 D CA -0.280 53.728 54.000 0.013 0.000 0.967 230 D CB 1.311 42.052 40.800 -0.097 0.000 1.275 230 D HN 0.664 nan 8.370 nan 0.000 0.577 231 D N -0.223 120.235 120.400 0.096 0.000 3.237 231 D HA 0.240 4.880 4.640 -0.000 0.000 0.227 231 D C 1.044 177.363 176.300 0.032 0.000 1.378 231 D CA -0.001 54.029 54.000 0.051 0.000 1.066 231 D CB -0.247 40.570 40.800 0.028 0.000 1.237 231 D HN 0.115 nan 8.370 nan 0.000 0.629 232 T N -3.292 111.256 114.554 -0.010 0.000 3.107 232 T HA 0.190 4.540 4.350 -0.000 0.000 0.249 232 T C 0.207 174.884 174.700 -0.037 0.000 1.096 232 T CA 0.008 62.064 62.100 -0.074 0.000 1.012 232 T CB -0.392 68.443 68.868 -0.055 0.000 0.977 232 T HN 0.332 nan 8.240 nan 0.000 0.527 233 Q N 1.173 121.005 119.800 0.054 0.000 2.365 233 Q HA 0.453 4.793 4.340 -0.000 0.000 0.269 233 Q C -1.246 174.847 176.000 0.155 0.000 1.061 233 Q CA -0.934 54.915 55.803 0.076 0.000 0.816 233 Q CB 1.544 30.307 28.738 0.042 0.000 1.325 233 Q HN 0.054 nan 8.270 nan 0.000 0.446 234 N N 1.992 120.769 118.700 0.129 0.000 2.482 234 N HA 0.082 4.821 4.740 -0.000 0.000 0.242 234 N C -1.138 174.384 175.510 0.020 0.000 1.100 234 N CA -0.079 53.025 53.050 0.090 0.000 0.946 234 N CB 0.432 38.964 38.487 0.075 0.000 1.227 234 N HN 0.330 nan 8.380 nan 0.000 0.508 235 R N 2.748 123.245 120.500 -0.005 0.000 2.265 235 R HA 0.371 4.711 4.340 -0.000 0.000 0.314 235 R C -0.151 176.137 176.300 -0.019 0.000 1.053 235 R CA -0.417 55.676 56.100 -0.013 0.000 0.931 235 R CB 0.955 31.238 30.300 -0.028 0.000 1.024 235 R HN 0.288 nan 8.270 nan 0.000 0.457 236 K N 0.424 120.839 120.400 0.024 0.000 2.482 236 K HA 0.150 4.469 4.320 -0.000 0.000 0.257 236 K C -0.092 176.562 176.600 0.090 0.000 0.969 236 K CA -0.795 55.520 56.287 0.047 0.000 0.842 236 K CB 2.022 34.578 32.500 0.094 0.000 1.359 236 K HN 0.588 nan 8.250 nan 0.000 0.441 237 S N 0.271 116.015 115.700 0.073 0.000 3.549 237 S HA -0.192 4.278 4.470 -0.000 0.000 0.366 237 S C 0.105 174.765 174.600 0.100 0.000 1.012 237 S CA 0.327 58.593 58.200 0.110 0.000 1.141 237 S CB -1.633 61.663 63.200 0.160 0.000 0.910 237 S HN 0.548 nan 8.310 nan 0.000 0.471 238 c N 1.933 120.563 118.600 0.049 0.000 2.657 238 c HA 0.637 5.207 4.570 -0.000 0.000 0.404 238 c C 1.080 175.203 174.090 0.055 0.000 1.291 238 c CA -0.347 55.995 56.329 0.022 0.000 2.218 238 c CB 1.029 43.533 42.510 -0.009 0.000 2.687 238 c HN 0.736 nan 8.230 nan 0.000 0.634 239 S N 0.301 116.028 115.700 0.045 0.000 2.536 239 S HA 0.739 5.208 4.470 -0.000 0.000 0.287 239 S C -0.429 174.334 174.600 0.271 0.000 1.101 239 S CA -0.547 57.762 58.200 0.182 0.000 0.950 239 S CB 1.569 64.943 63.200 0.290 0.000 1.056 239 S HN 0.756 nan 8.310 nan 0.000 0.481 240 V N 0.248 120.367 119.914 0.342 0.000 3.103 240 V HA 1.023 5.142 4.120 -0.000 0.000 0.318 240 V C -0.165 176.137 176.094 0.347 0.000 1.114 240 V CA -0.682 61.821 62.300 0.337 0.000 1.020 240 V CB 1.781 33.704 31.823 0.166 0.000 1.085 240 V HN 0.742 nan 8.190 nan 0.000 0.446 241 S N 0.372 116.224 115.700 0.254 0.000 2.535 241 S HA 0.747 5.217 4.470 -0.000 0.000 0.272 241 S C -0.643 174.000 174.600 0.072 0.000 1.149 241 S CA 0.019 58.288 58.200 0.114 0.000 0.888 241 S CB 1.591 64.773 63.200 -0.030 0.000 1.110 241 S HN 1.964 nan 8.310 nan 0.000 0.463 242 A N 3.275 126.090 122.820 -0.008 0.000 2.310 242 A HA 0.642 4.962 4.320 -0.000 0.000 0.300 242 A C 0.562 178.100 177.584 -0.077 0.000 1.269 242 A CA -0.041 51.934 52.037 -0.102 0.000 0.909 242 A CB -0.451 18.317 19.000 -0.387 0.000 1.144 242 A HN 0.973 nan 8.150 nan 0.000 0.540 243 T N -0.057 114.480 114.554 -0.028 0.000 2.919 243 T HA 0.632 4.981 4.350 -0.000 0.000 0.282 243 T C -2.352 172.242 174.700 -0.177 0.000 1.020 243 T CA -1.829 60.109 62.100 -0.271 0.000 0.994 243 T CB 1.329 70.101 68.868 -0.159 0.000 1.180 243 T HN 0.137 nan 8.240 nan 0.000 0.566 244 P HA 0.197 nan 4.420 nan 0.000 0.230 244 P C 0.907 178.255 177.300 0.080 0.000 1.158 244 P CA 0.579 63.619 63.100 -0.099 0.000 0.769 244 P CB -0.017 31.552 31.700 -0.218 0.000 0.807 245 L N -2.996 118.177 121.223 -0.082 0.000 2.640 245 L HA 0.393 4.733 4.340 -0.000 0.000 0.230 245 L C 1.284 177.740 176.870 -0.689 0.000 1.123 245 L CA 0.190 54.907 54.840 -0.204 0.000 0.900 245 L CB -0.257 41.719 42.059 -0.138 0.000 1.146 245 L HN 0.116 nan 8.230 nan 0.000 0.484 246 G N -0.509 107.840 108.800 -0.752 0.000 2.204 246 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.153 246 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.153 246 G C -1.109 173.658 174.900 -0.222 0.000 1.295 246 G CA -0.376 44.129 45.100 -0.991 0.000 1.257 246 G HN -0.039 nan 8.290 nan 0.000 0.495 247 c N 2.035 120.526 118.600 -0.181 0.000 2.362 247 c HA 0.622 5.192 4.570 -0.000 0.000 0.309 247 c C -0.464 173.653 174.090 0.045 0.000 1.110 247 c CA -0.874 55.449 56.329 -0.010 0.000 1.485 247 c CB -0.455 42.050 42.510 -0.008 0.000 1.949 247 c HN 0.540 nan 8.230 nan 0.000 0.419 248 D N 2.701 123.179 120.400 0.129 0.000 2.389 248 D HA 0.397 5.036 4.640 -0.000 0.000 0.247 248 D C -0.080 176.436 176.300 0.361 0.000 1.128 248 D CA 0.641 54.798 54.000 0.262 0.000 0.884 248 D CB 0.655 41.713 40.800 0.429 0.000 1.194 248 D HN 0.521 nan 8.370 nan 0.000 0.441 249 M N 3.024 122.802 119.600 0.296 0.000 2.326 249 M HA 0.418 4.897 4.480 -0.000 0.000 0.306 249 M C -1.952 174.359 176.300 0.019 0.000 1.054 249 M CA -1.059 54.352 55.300 0.186 0.000 0.922 249 M CB 1.479 34.176 32.600 0.161 0.000 1.632 249 M HN 0.267 nan 8.290 nan 0.000 0.436 250 L N 5.370 126.378 121.223 -0.359 0.000 2.317 250 L HA 0.792 5.132 4.340 -0.000 0.000 0.281 250 L C -1.629 175.090 176.870 -0.252 0.000 1.024 250 L CA 0.151 54.686 54.840 -0.509 0.000 0.810 250 L CB 1.490 42.819 42.059 -1.217 0.000 1.240 250 L HN 0.961 nan 8.230 nan 0.000 0.427 251 c N 1.191 119.700 118.600 -0.152 0.000 3.285 251 c HA 0.769 5.338 4.570 -0.000 0.000 0.320 251 c C -0.281 173.743 174.090 -0.110 0.000 1.411 251 c CA -0.738 55.538 56.329 -0.089 0.000 1.429 251 c CB 2.219 44.707 42.510 -0.036 0.000 1.812 251 c HN 0.831 nan 8.230 nan 0.000 0.454 252 S N 0.277 115.932 115.700 -0.075 0.000 2.532 252 S HA 0.551 5.021 4.470 -0.000 0.000 0.301 252 S C -1.096 173.466 174.600 -0.064 0.000 1.083 252 S CA -0.569 57.547 58.200 -0.139 0.000 1.025 252 S CB 0.969 64.067 63.200 -0.169 0.000 1.056 252 S HN 0.567 nan 8.310 nan 0.000 0.494 253 K N 2.410 122.754 120.400 -0.093 0.000 2.464 253 K HA 0.429 4.749 4.320 -0.000 0.000 0.252 253 K C -0.930 175.652 176.600 -0.032 0.000 1.000 253 K CA -0.556 55.708 56.287 -0.038 0.000 0.951 253 K CB 1.285 33.763 32.500 -0.038 0.000 1.183 253 K HN 0.467 nan 8.250 nan 0.000 0.445 254 V N 0.001 119.934 119.914 0.031 0.000 2.417 254 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 254 V C 0.853 177.006 176.094 0.098 0.000 1.024 254 V CA -0.547 61.799 62.300 0.077 0.000 0.861 254 V CB 1.196 33.142 31.823 0.206 0.000 0.985 254 V HN 0.783 nan 8.190 nan 0.000 0.436 255 T N 0.976 115.575 114.554 0.076 0.000 3.037 255 T HA 0.256 4.605 4.350 -0.000 0.000 0.251 255 T C 0.411 175.181 174.700 0.116 0.000 1.079 255 T CA 0.561 62.708 62.100 0.079 0.000 1.067 255 T CB -0.198 68.693 68.868 0.039 0.000 0.948 255 T HN 0.929 nan 8.240 nan 0.000 0.496 256 E N 1.556 121.830 120.200 0.123 0.000 2.299 256 E HA 0.520 4.870 4.350 -0.000 0.000 0.260 256 E C -0.558 176.096 176.600 0.091 0.000 0.944 256 E CA -1.129 55.331 56.400 0.100 0.000 0.815 256 E CB 1.094 30.822 29.700 0.046 0.000 1.252 256 E HN 0.176 nan 8.360 nan 0.000 0.418 257 T N -2.472 112.046 114.554 -0.059 0.000 2.882 257 T HA 0.070 4.420 4.350 -0.000 0.000 0.287 257 T C 1.018 175.663 174.700 -0.092 0.000 1.014 257 T CA -0.243 61.680 62.100 -0.294 0.000 1.049 257 T CB 1.523 70.228 68.868 -0.272 0.000 1.001 257 T HN 0.755 nan 8.240 nan 0.000 0.525 258 E N 0.662 120.806 120.200 -0.094 0.000 2.049 258 E HA -0.249 4.100 4.350 -0.000 0.000 0.198 258 E C 1.926 178.598 176.600 0.120 0.000 1.007 258 E CA 1.794 58.204 56.400 0.018 0.000 0.809 258 E CB -0.082 29.624 29.700 0.011 0.000 0.749 258 E HN 0.760 nan 8.360 nan 0.000 0.450 259 E N 0.433 120.731 120.200 0.164 0.000 2.086 259 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 259 E C 2.059 178.760 176.600 0.169 0.000 1.012 259 E CA 1.542 58.085 56.400 0.238 0.000 0.812 259 E CB -0.280 29.528 29.700 0.181 0.000 0.743 259 E HN 0.505 nan 8.360 nan 0.000 0.453 260 E N 0.398 120.649 120.200 0.086 0.000 2.150 260 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 260 E C 1.820 178.445 176.600 0.041 0.000 0.985 260 E CA 0.792 57.228 56.400 0.059 0.000 0.814 260 E CB -0.018 29.700 29.700 0.030 0.000 0.752 260 E HN 0.133 nan 8.360 nan 0.000 0.466 261 D N -0.184 120.223 120.400 0.012 0.000 2.219 261 D HA -0.127 4.512 4.640 -0.000 0.000 0.205 261 D C 1.005 177.196 176.300 -0.182 0.000 0.970 261 D CA 0.788 54.733 54.000 -0.091 0.000 0.851 261 D CB 0.023 40.752 40.800 -0.119 0.000 0.943 261 D HN 0.222 nan 8.370 nan 0.000 0.488 262 Y N 0.033 120.279 120.300 -0.091 0.000 2.578 262 Y HA 0.068 4.618 4.550 -0.000 0.000 0.297 262 Y C 1.070 176.967 175.900 -0.005 0.000 1.176 262 Y CA 0.410 58.462 58.100 -0.081 0.000 1.315 262 Y CB 0.149 38.514 38.460 -0.159 0.000 1.031 262 Y HN -0.032 nan 8.280 nan 0.000 0.524 263 N N -1.625 117.134 118.700 0.100 0.000 2.171 263 N HA -0.001 4.739 4.740 -0.000 0.000 0.212 263 N C 0.146 175.676 175.510 0.033 0.000 1.184 263 N CA 0.227 53.324 53.050 0.077 0.000 0.888 263 N CB 0.291 38.827 38.487 0.081 0.000 1.038 263 N HN -0.020 nan 8.380 nan 0.000 0.517 264 S N 0.350 116.049 115.700 -0.002 0.000 3.517 264 S HA 0.436 4.905 4.470 -0.000 0.000 0.284 264 S C 1.530 176.116 174.600 -0.022 0.000 1.260 264 S CA -0.262 57.923 58.200 -0.025 0.000 0.975 264 S CB 0.403 63.562 63.200 -0.067 0.000 1.540 264 S HN 0.282 nan 8.310 nan 0.000 0.506 265 A N 4.093 126.914 122.820 0.002 0.000 1.954 265 A HA -0.087 4.233 4.320 -0.000 0.000 0.222 265 A C 1.393 178.982 177.584 0.008 0.000 1.199 265 A CA 1.953 53.997 52.037 0.012 0.000 0.657 265 A CB -1.577 17.432 19.000 0.016 0.000 0.823 265 A HN 1.513 nan 8.150 nan 0.000 0.463 266 V N -3.585 116.326 119.914 -0.005 0.000 3.083 266 V HA 0.430 4.549 4.120 -0.000 0.000 0.306 266 V C -2.022 174.052 176.094 -0.033 0.000 1.077 266 V CA -2.296 60.000 62.300 -0.006 0.000 1.073 266 V CB 0.390 32.204 31.823 -0.015 0.000 1.081 266 V HN 0.300 nan 8.190 nan 0.000 0.474 267 P HA 0.176 nan 4.420 nan 0.000 0.274 267 P C -0.269 176.912 177.300 -0.197 0.000 1.260 267 P CA -0.015 63.037 63.100 -0.080 0.000 0.793 267 P CB 0.274 31.974 31.700 0.001 0.000 1.048 268 T N 0.932 115.266 114.554 -0.365 0.000 2.845 268 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 268 T C 0.263 174.740 174.700 -0.371 0.000 0.980 268 T CA -0.607 61.235 62.100 -0.430 0.000 1.071 268 T CB 0.350 68.769 68.868 -0.748 0.000 0.941 268 T HN 0.265 nan 8.240 nan 0.000 0.487 269 L N 4.187 125.259 121.223 -0.251 0.000 2.455 269 L HA 0.321 4.660 4.340 -0.000 0.000 0.272 269 L C -0.453 176.286 176.870 -0.217 0.000 1.174 269 L CA 0.407 55.138 54.840 -0.180 0.000 0.869 269 L CB 0.175 42.168 42.059 -0.109 0.000 1.130 269 L HN 0.663 nan 8.230 nan 0.000 0.474 270 M N 4.834 124.324 119.600 -0.183 0.000 2.393 270 M HA 0.520 5.000 4.480 -0.000 0.000 0.299 270 M C -0.687 175.562 176.300 -0.085 0.000 1.103 270 M CA -0.431 54.763 55.300 -0.177 0.000 0.910 270 M CB 2.164 34.616 32.600 -0.247 0.000 1.659 270 M HN 0.630 nan 8.290 nan 0.000 0.445 271 A N 1.324 124.108 122.820 -0.059 0.000 2.356 271 A HA 0.640 4.960 4.320 -0.000 0.000 0.323 271 A C -1.640 175.967 177.584 0.039 0.000 1.119 271 A CA -0.572 51.464 52.037 -0.001 0.000 0.790 271 A CB 1.107 20.117 19.000 0.016 0.000 1.273 271 A HN 0.968 nan 8.150 nan 0.000 0.452 272 H N 0.644 119.678 119.070 -0.060 0.000 2.476 272 H HA 0.589 5.145 4.556 -0.001 0.000 0.328 272 H C 0.107 175.406 175.328 -0.049 0.000 1.073 272 H CA -0.203 55.806 56.048 -0.065 0.000 1.229 272 H CB 1.222 30.955 29.762 -0.049 0.000 1.432 272 H HN 0.849 nan 8.280 nan 0.000 0.477 273 G N 3.432 112.212 108.800 -0.034 0.000 2.816 273 G HA2 0.496 4.455 3.960 -0.000 0.000 0.288 273 G HA3 0.496 4.455 3.960 -0.000 0.000 0.288 273 G C -1.483 173.245 174.900 -0.286 0.000 1.334 273 G CA -1.024 43.932 45.100 -0.241 0.000 0.978 273 G HN 0.686 nan 8.290 nan 0.000 0.493 274 R N -0.349 119.868 120.500 -0.472 0.000 2.560 274 R HA 0.333 4.673 4.340 -0.000 0.000 0.267 274 R C -2.134 174.004 176.300 -0.269 0.000 1.150 274 R CA -0.750 55.191 56.100 -0.264 0.000 0.997 274 R CB 1.624 31.756 30.300 -0.279 0.000 1.250 274 R HN 0.536 nan 8.270 nan 0.000 0.433 275 L N 4.240 125.427 121.223 -0.061 0.000 2.257 275 L HA 0.607 4.947 4.340 -0.000 0.000 0.290 275 L C 0.012 176.750 176.870 -0.219 0.000 1.044 275 L CA 0.242 55.058 54.840 -0.040 0.000 0.810 275 L CB 1.243 43.308 42.059 0.010 0.000 1.193 275 L HN 0.739 nan 8.230 nan 0.000 0.425 276 G N 3.285 111.943 108.800 -0.238 0.000 2.562 276 G HA2 0.238 4.198 3.960 -0.000 0.000 0.275 276 G HA3 0.238 4.198 3.960 -0.000 0.000 0.275 276 G C 0.357 175.074 174.900 -0.305 0.000 1.196 276 G CA -0.428 44.459 45.100 -0.354 0.000 0.908 276 G HN 0.637 nan 8.290 nan 0.000 0.524 277 F N 0.286 120.155 119.950 -0.137 0.000 2.269 277 F HA -0.044 4.483 4.527 -0.000 0.000 0.301 277 F C 2.550 178.284 175.800 -0.110 0.000 1.082 277 F CA 1.240 59.143 58.000 -0.161 0.000 1.360 277 F CB -0.120 38.765 39.000 -0.192 0.000 1.041 277 F HN 0.490 nan 8.300 nan 0.000 0.512 278 D N -0.752 119.685 120.400 0.062 0.000 2.378 278 D HA 0.031 4.671 4.640 -0.000 0.000 0.227 278 D C 1.988 178.285 176.300 -0.004 0.000 1.012 278 D CA 1.039 55.056 54.000 0.028 0.000 0.905 278 D CB -0.470 40.342 40.800 0.021 0.000 0.895 278 D HN 0.387 nan 8.370 nan 0.000 0.532 279 G N -0.466 108.318 108.800 -0.027 0.000 2.175 279 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 279 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 279 G C 0.123 174.988 174.900 -0.059 0.000 0.982 279 G CA -0.068 45.010 45.100 -0.038 0.000 0.641 279 G HN 0.378 nan 8.290 nan 0.000 0.527 280 Q N -0.658 119.091 119.800 -0.086 0.000 2.259 280 Q HA 0.628 4.968 4.340 -0.000 0.000 0.246 280 Q C -0.861 174.988 176.000 -0.251 0.000 0.920 280 Q CA -0.586 55.116 55.803 -0.168 0.000 0.895 280 Q CB 1.631 30.270 28.738 -0.165 0.000 1.220 280 Q HN 0.449 nan 8.270 nan 0.000 0.439 281 Y N 2.248 122.260 120.300 -0.480 0.000 2.376 281 Y HA 0.367 4.916 4.550 -0.001 0.000 0.340 281 Y C -0.955 174.578 175.900 -0.611 0.000 0.965 281 Y CA -0.472 57.374 58.100 -0.424 0.000 1.078 281 Y CB 1.043 39.355 38.460 -0.246 0.000 1.193 281 Y HN 0.557 nan 8.280 nan 0.000 0.452 282 H N 4.236 122.754 119.070 -0.921 0.000 2.895 282 H HA 0.476 5.031 4.556 -0.000 0.000 0.373 282 H C -1.230 173.627 175.328 -0.784 0.000 1.174 282 H CA -0.890 54.785 56.048 -0.622 0.000 1.144 282 H CB 2.425 31.967 29.762 -0.367 0.000 1.793 282 H HN 0.803 nan 8.280 nan 0.000 0.551 283 E N 0.541 120.579 120.200 -0.270 0.000 2.407 283 E HA 0.539 4.889 4.350 -0.000 0.000 0.279 283 E C -1.475 175.066 176.600 -0.098 0.000 1.012 283 E CA -1.202 55.071 56.400 -0.213 0.000 0.800 283 E CB 2.862 32.516 29.700 -0.077 0.000 1.276 283 E HN 0.197 nan 8.360 nan 0.000 0.452 284 K N 1.307 121.661 120.400 -0.077 0.000 2.507 284 K HA 0.280 4.599 4.320 -0.000 0.000 0.251 284 K C -1.537 175.062 176.600 -0.002 0.000 0.943 284 K CA -0.514 55.751 56.287 -0.036 0.000 0.794 284 K CB 1.570 34.044 32.500 -0.042 0.000 1.188 284 K HN 0.536 nan 8.250 nan 0.000 0.428 285 D N 3.688 124.086 120.400 -0.003 0.000 2.382 285 D HA 0.130 4.770 4.640 -0.000 0.000 0.245 285 D C 0.070 176.369 176.300 -0.001 0.000 1.120 285 D CA 0.054 54.052 54.000 -0.003 0.000 0.890 285 D CB 0.790 41.583 40.800 -0.012 0.000 1.201 285 D HN 0.441 nan 8.370 nan 0.000 0.433 286 L N 1.431 122.653 121.223 -0.001 0.000 2.375 286 L HA 0.100 4.440 4.340 -0.000 0.000 0.271 286 L C 0.811 177.680 176.870 -0.001 0.000 1.107 286 L CA -0.613 54.228 54.840 0.002 0.000 0.806 286 L CB 0.617 42.684 42.059 0.014 0.000 1.146 286 L HN 0.279 nan 8.230 nan 0.000 0.447 287 D N 1.579 121.976 120.400 -0.006 0.000 2.600 287 D HA 0.067 4.707 4.640 -0.000 0.000 0.226 287 D C 1.142 177.449 176.300 0.011 0.000 1.119 287 D CA -0.337 53.660 54.000 -0.006 0.000 1.051 287 D CB 0.510 41.301 40.800 -0.016 0.000 1.106 287 D HN 0.350 nan 8.370 nan 0.000 0.491 288 V N 1.165 121.101 119.914 0.036 0.000 2.594 288 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 288 V C 1.922 178.068 176.094 0.086 0.000 1.069 288 V CA 1.917 64.284 62.300 0.112 0.000 1.082 288 V CB -1.674 30.181 31.823 0.052 0.000 0.680 288 V HN 0.535 nan 8.190 nan 0.000 0.469 289 T N -3.636 110.939 114.554 0.036 0.000 3.155 289 T HA -0.019 4.331 4.350 -0.000 0.000 0.264 289 T C 1.381 176.100 174.700 0.031 0.000 1.160 289 T CA 1.433 63.554 62.100 0.035 0.000 1.075 289 T CB -0.280 68.597 68.868 0.015 0.000 0.921 289 T HN 0.572 nan 8.240 nan 0.000 0.533 290 T N 0.351 114.914 114.554 0.015 0.000 3.125 290 T HA 0.292 4.642 4.350 -0.000 0.000 0.252 290 T C 1.406 176.078 174.700 -0.047 0.000 0.981 290 T CA -0.140 61.955 62.100 -0.009 0.000 1.069 290 T CB -0.133 68.721 68.868 -0.023 0.000 1.091 290 T HN 0.160 nan 8.240 nan 0.000 0.460 291 L N 0.877 122.043 121.223 -0.094 0.000 2.017 291 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 291 L C 0.638 177.211 176.870 -0.494 0.000 1.073 291 L CA 1.941 56.605 54.840 -0.293 0.000 0.745 291 L CB -0.403 41.463 42.059 -0.322 0.000 0.894 291 L HN 0.253 nan 8.230 nan 0.000 0.432 292 F N -0.777 119.093 119.950 -0.134 0.000 2.850 292 F HA 0.211 4.737 4.527 -0.000 0.000 0.306 292 F C 1.787 177.687 175.800 0.167 0.000 1.162 292 F CA -0.153 57.757 58.000 -0.151 0.000 1.327 292 F CB -0.380 38.365 39.000 -0.424 0.000 0.953 292 F HN 0.144 nan 8.300 nan 0.000 0.507 293 E N 0.756 121.085 120.200 0.214 0.000 2.169 293 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 293 E C 0.830 177.560 176.600 0.217 0.000 1.016 293 E CA 1.889 58.392 56.400 0.172 0.000 0.817 293 E CB 0.081 29.836 29.700 0.091 0.000 0.736 293 E HN 0.295 nan 8.360 nan 0.000 0.462 294 D N -0.935 119.653 120.400 0.313 0.000 2.325 294 D HA 0.040 4.680 4.640 -0.000 0.000 0.225 294 D C -0.818 175.533 176.300 0.085 0.000 1.096 294 D CA 0.199 54.292 54.000 0.155 0.000 0.844 294 D CB -0.137 40.687 40.800 0.039 0.000 0.925 294 D HN 0.166 nan 8.370 nan 0.000 0.513 295 W N 0.036 121.383 121.300 0.078 0.000 2.578 295 W HA 0.278 4.938 4.660 -0.001 0.000 0.353 295 W C 1.429 177.934 176.519 -0.024 0.000 1.088 295 W CA -0.969 56.408 57.345 0.054 0.000 1.235 295 W CB 0.911 30.437 29.460 0.110 0.000 1.362 295 W HN -0.322 nan 8.180 nan 0.000 0.592 296 V N -1.255 118.741 119.914 0.136 0.000 3.379 296 V HA 0.684 4.803 4.120 -0.000 0.000 0.249 296 V C 0.389 176.387 176.094 -0.161 0.000 1.184 296 V CA 0.436 62.734 62.300 -0.002 0.000 1.106 296 V CB -0.449 31.375 31.823 0.003 0.000 0.826 296 V HN 0.551 nan 8.190 nan 0.000 0.465 297 A N 1.563 124.254 122.820 -0.216 0.000 2.520 297 A HA 0.843 5.162 4.320 -0.000 0.000 0.298 297 A C -1.249 176.127 177.584 -0.347 0.000 1.051 297 A CA -0.241 51.500 52.037 -0.493 0.000 0.690 297 A CB 1.344 19.662 19.000 -1.136 0.000 1.281 297 A HN 0.816 nan 8.150 nan 0.000 0.402 298 N N 0.063 118.340 118.700 -0.705 0.000 2.493 298 N HA 0.650 5.390 4.740 -0.000 0.000 0.279 298 N C -1.691 173.191 175.510 -1.047 0.000 1.082 298 N CA -0.588 51.978 53.050 -0.806 0.000 0.963 298 N CB 1.075 38.770 38.487 -1.320 0.000 1.627 298 N HN 0.458 nan 8.380 nan 0.000 0.499 299 Y N -0.427 119.552 120.300 -0.535 0.000 2.562 299 Y HA 0.619 5.168 4.550 -0.000 0.000 0.345 299 Y C -2.561 173.237 175.900 -0.170 0.000 1.045 299 Y CA -2.214 55.672 58.100 -0.356 0.000 1.028 299 Y CB 2.107 40.379 38.460 -0.314 0.000 1.297 299 Y HN 0.396 nan 8.280 nan 0.000 0.463 300 P HA 0.119 nan 4.420 nan 0.000 0.274 300 P C 0.585 178.091 177.300 0.344 0.000 1.237 300 P CA 0.114 63.300 63.100 0.143 0.000 0.793 300 P CB 0.789 32.499 31.700 0.017 0.000 0.977 301 G N 0.841 109.867 108.800 0.377 0.000 2.776 301 G HA2 0.009 3.969 3.960 -0.000 0.000 0.209 301 G HA3 0.009 3.969 3.960 -0.000 0.000 0.209 301 G C 0.918 176.009 174.900 0.319 0.000 1.145 301 G CA 0.698 46.035 45.100 0.394 0.000 0.791 301 G HN 0.612 nan 8.290 nan 0.000 0.530 302 V N -2.655 117.416 119.914 0.261 0.000 0.417 302 V HA -0.262 3.857 4.120 -0.000 0.000 0.090 302 V C 1.423 177.585 176.094 0.115 0.000 2.688 302 V CA 2.186 64.582 62.300 0.160 0.000 3.781 302 V CB -1.793 30.108 31.823 0.132 0.000 1.055 302 V HN 1.281 nan 8.190 nan 0.000 1.103 303 G N 0.778 109.672 108.800 0.157 0.000 2.594 303 G HA2 0.544 4.503 3.960 -0.000 0.000 0.243 303 G HA3 0.544 4.503 3.960 -0.000 0.000 0.243 303 G C 0.521 175.629 174.900 0.346 0.000 1.229 303 G CA 0.183 45.434 45.100 0.253 0.000 0.843 303 G HN 1.953 nan 8.290 nan 0.000 0.578 304 G N -0.716 108.302 108.800 0.365 0.000 2.491 304 G HA2 0.510 4.470 3.960 -0.000 0.000 0.238 304 G HA3 0.510 4.470 3.960 -0.000 0.000 0.238 304 G C 0.562 175.648 174.900 0.309 0.000 1.277 304 G CA 0.357 45.663 45.100 0.343 0.000 0.851 304 G HN 0.833 nan 8.290 nan 0.000 0.573 305 G N -0.994 107.930 108.800 0.207 0.000 2.531 305 G HA2 0.554 4.514 3.960 -0.000 0.000 0.313 305 G HA3 0.554 4.514 3.960 -0.000 0.000 0.313 305 G C -0.461 174.403 174.900 -0.060 0.000 1.238 305 G CA 0.014 45.050 45.100 -0.107 0.000 0.994 305 G HN 0.956 nan 8.290 nan 0.000 0.493 306 S N -1.774 113.885 115.700 -0.069 0.000 2.595 306 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 306 S C -1.726 172.988 174.600 0.190 0.000 1.117 306 S CA -0.654 57.604 58.200 0.097 0.000 0.873 306 S CB 1.380 64.672 63.200 0.154 0.000 1.108 306 S HN 0.553 nan 8.310 nan 0.000 0.477 307 F N 3.900 123.904 119.950 0.091 0.000 2.410 307 F HA 0.754 5.280 4.527 -0.000 0.000 0.349 307 F C -0.779 175.128 175.800 0.178 0.000 1.117 307 F CA -0.620 57.461 58.000 0.134 0.000 1.104 307 F CB 0.458 39.511 39.000 0.089 0.000 1.122 307 F HN 0.449 nan 8.300 nan 0.000 0.483 308 I N 5.563 125.960 120.570 -0.289 0.000 2.610 308 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 308 I C -1.140 174.825 176.117 -0.254 0.000 1.163 308 I CA -0.979 60.173 61.300 -0.248 0.000 1.044 308 I CB 1.946 39.679 38.000 -0.445 0.000 1.251 308 I HN 0.463 nan 8.210 nan 0.000 0.424 309 D N 5.332 125.578 120.400 -0.257 0.000 2.740 309 D HA -0.197 4.443 4.640 -0.000 0.000 0.231 309 D C 1.175 177.362 176.300 -0.188 0.000 1.194 309 D CA 1.694 55.610 54.000 -0.140 0.000 0.673 309 D CB -0.781 40.005 40.800 -0.023 0.000 0.995 309 D HN 1.201 nan 8.370 nan 0.000 0.411 310 G N -0.260 108.290 108.800 -0.416 0.000 2.168 310 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.263 310 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.263 310 G C 0.406 175.196 174.900 -0.184 0.000 0.977 310 G CA 0.872 45.871 45.100 -0.168 0.000 0.659 310 G HN 0.612 nan 8.290 nan 0.000 0.533 311 R N -1.397 118.868 120.500 -0.392 0.000 2.867 311 R HA 0.716 5.056 4.340 -0.000 0.000 0.268 311 R C -1.046 175.081 176.300 -0.289 0.000 1.014 311 R CA -0.674 55.254 56.100 -0.287 0.000 0.946 311 R CB 2.620 32.657 30.300 -0.439 0.000 1.208 311 R HN 0.356 nan 8.270 nan 0.000 0.477 312 V N 2.121 121.873 119.914 -0.270 0.000 2.417 312 V HA 0.497 4.616 4.120 -0.000 0.000 0.291 312 V C -1.620 174.187 176.094 -0.479 0.000 1.024 312 V CA -0.616 61.590 62.300 -0.157 0.000 0.861 312 V CB 0.821 32.638 31.823 -0.010 0.000 0.985 312 V HN 0.614 nan 8.190 nan 0.000 0.436 313 W N 6.227 127.335 121.300 -0.320 0.000 2.433 313 W HA 0.705 5.365 4.660 -0.000 0.000 0.315 313 W C -0.780 175.528 176.519 -0.351 0.000 1.087 313 W CA -0.824 56.378 57.345 -0.238 0.000 1.205 313 W CB 1.033 30.397 29.460 -0.160 0.000 1.288 313 W HN 0.390 nan 8.180 nan 0.000 0.504 314 F N 1.907 121.962 119.950 0.176 0.000 2.518 314 F HA 0.336 4.863 4.527 -0.001 0.000 0.323 314 F C 0.555 176.463 175.800 0.180 0.000 1.129 314 F CA -1.241 56.857 58.000 0.163 0.000 0.920 314 F CB 1.847 40.900 39.000 0.088 0.000 1.160 314 F HN 0.189 nan 8.300 nan 0.000 0.440 315 S N 3.066 119.012 115.700 0.410 0.000 2.531 315 S HA 0.527 4.997 4.470 -0.000 0.000 0.279 315 S C -0.737 174.065 174.600 0.336 0.000 1.305 315 S CA -0.349 58.046 58.200 0.326 0.000 1.058 315 S CB 0.633 64.013 63.200 0.300 0.000 0.899 315 S HN 0.632 nan 8.310 nan 0.000 0.493 316 V N 6.007 126.104 119.914 0.305 0.000 3.040 316 V HA 0.936 5.055 4.120 -0.000 0.000 0.312 316 V C -1.479 174.858 176.094 0.404 0.000 1.115 316 V CA -0.580 61.889 62.300 0.282 0.000 0.998 316 V CB 2.038 33.951 31.823 0.150 0.000 1.042 316 V HN 1.074 nan 8.190 nan 0.000 0.433 317 Y N 2.697 123.114 120.300 0.196 0.000 2.725 317 Y HA 0.998 5.548 4.550 -0.000 0.000 0.333 317 Y C -0.340 175.809 175.900 0.415 0.000 1.242 317 Y CA -0.277 58.029 58.100 0.343 0.000 1.059 317 Y CB 1.133 39.763 38.460 0.283 0.000 1.306 317 Y HN 1.399 nan 8.280 nan 0.000 0.454 318 G N -0.507 108.564 108.800 0.451 0.000 2.441 318 G HA2 0.476 4.436 3.960 -0.000 0.000 0.222 318 G HA3 0.476 4.436 3.960 -0.000 0.000 0.222 318 G C -1.140 174.048 174.900 0.480 0.000 1.254 318 G CA -0.204 45.086 45.100 0.318 0.000 0.959 318 G HN 1.491 nan 8.290 nan 0.000 0.474 319 G N -0.582 108.435 108.800 0.361 0.000 2.482 319 G HA2 0.668 4.627 3.960 -0.000 0.000 0.317 319 G HA3 0.668 4.627 3.960 -0.000 0.000 0.317 319 G C -0.633 174.262 174.900 -0.008 0.000 1.241 319 G CA -0.674 44.598 45.100 0.287 0.000 0.967 319 G HN 0.607 nan 8.290 nan 0.000 0.482 320 L N 0.956 122.083 121.223 -0.160 0.000 2.334 320 L HA 0.403 4.743 4.340 -0.000 0.000 0.277 320 L C 0.742 177.543 176.870 -0.115 0.000 1.075 320 L CA -0.869 53.776 54.840 -0.325 0.000 0.804 320 L CB 1.666 43.482 42.059 -0.405 0.000 1.174 320 L HN 0.429 nan 8.230 nan 0.000 0.438 321 K N 5.010 125.353 120.400 -0.096 0.000 2.395 321 K HA 0.087 4.407 4.320 -0.000 0.000 0.283 321 K C -2.102 174.481 176.600 -0.028 0.000 1.068 321 K CA -1.324 54.950 56.287 -0.022 0.000 1.039 321 K CB 0.418 32.920 32.500 0.003 0.000 0.924 321 K HN 0.243 nan 8.250 nan 0.000 0.468 322 P HA -0.132 nan 4.420 nan 0.000 0.261 322 P C -0.986 176.310 177.300 -0.007 0.000 1.183 322 P CA 0.383 63.482 63.100 -0.002 0.000 0.761 322 P CB 0.406 32.116 31.700 0.017 0.000 0.785 323 N N -0.558 118.133 118.700 -0.015 0.000 2.780 323 N HA -0.117 4.622 4.740 -0.000 0.000 0.248 323 N C -0.331 175.170 175.510 -0.015 0.000 1.102 323 N CA 1.178 54.220 53.050 -0.014 0.000 0.697 323 N CB -1.894 36.589 38.487 -0.006 0.000 1.028 323 N HN 0.662 nan 8.380 nan 0.000 0.554 324 S N -1.932 113.752 115.700 -0.026 0.000 2.593 324 S HA 0.672 5.141 4.470 -0.000 0.000 0.297 324 S C -1.515 173.068 174.600 -0.029 0.000 1.112 324 S CA -1.340 56.847 58.200 -0.022 0.000 1.043 324 S CB 3.046 66.231 63.200 -0.026 0.000 1.054 324 S HN -0.259 nan 8.310 nan 0.000 0.516 325 P HA -0.219 nan 4.420 nan 0.000 0.216 325 P C 1.597 178.880 177.300 -0.029 0.000 1.151 325 P CA 2.162 65.253 63.100 -0.016 0.000 0.953 325 P CB -0.247 31.451 31.700 -0.003 0.000 0.789 326 S N -1.090 114.590 115.700 -0.033 0.000 2.400 326 S HA -0.290 4.180 4.470 -0.000 0.000 0.234 326 S C 1.773 176.320 174.600 -0.088 0.000 1.049 326 S CA 2.062 60.228 58.200 -0.057 0.000 1.039 326 S CB -1.305 61.839 63.200 -0.093 0.000 0.856 326 S HN 0.375 nan 8.310 nan 0.000 0.465 327 D N 0.497 120.838 120.400 -0.097 0.000 2.137 327 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 327 D C 2.054 178.319 176.300 -0.059 0.000 0.970 327 D CA 1.587 55.534 54.000 -0.090 0.000 0.837 327 D CB -0.199 40.551 40.800 -0.083 0.000 0.981 327 D HN 0.514 nan 8.370 nan 0.000 0.475 328 T N -1.630 112.897 114.554 -0.044 0.000 3.160 328 T HA -0.017 4.333 4.350 -0.000 0.000 0.257 328 T C 1.807 176.487 174.700 -0.034 0.000 1.147 328 T CA 0.788 62.867 62.100 -0.035 0.000 1.064 328 T CB -0.166 68.687 68.868 -0.025 0.000 0.949 328 T HN 0.111 nan 8.240 nan 0.000 0.526 329 V N -1.624 118.267 119.914 -0.037 0.000 2.825 329 V HA 0.167 4.287 4.120 -0.000 0.000 0.246 329 V C 2.114 178.183 176.094 -0.042 0.000 1.068 329 V CA 0.329 62.610 62.300 -0.032 0.000 1.088 329 V CB -0.411 31.398 31.823 -0.024 0.000 0.733 329 V HN 0.242 nan 8.190 nan 0.000 0.468 330 Q N 1.095 120.861 119.800 -0.056 0.000 2.425 330 Q HA 0.156 4.496 4.340 -0.000 0.000 0.204 330 Q C 0.720 176.659 176.000 -0.101 0.000 0.933 330 Q CA 0.145 55.900 55.803 -0.081 0.000 0.939 330 Q CB 0.234 28.924 28.738 -0.080 0.000 1.044 330 Q HN 0.819 nan 8.270 nan 0.000 0.513 331 E N 0.142 120.299 120.200 -0.071 0.000 2.161 331 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 331 E C 0.438 177.004 176.600 -0.056 0.000 1.185 331 E CA 0.551 56.912 56.400 -0.064 0.000 0.938 331 E CB -0.217 29.456 29.700 -0.044 0.000 1.023 331 E HN 0.415 nan 8.360 nan 0.000 0.433 332 G N 4.254 113.013 108.800 -0.067 0.000 2.231 332 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.206 332 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.206 332 G C -0.083 174.834 174.900 0.028 0.000 0.996 332 G CA -0.313 44.771 45.100 -0.027 0.000 0.645 332 G HN 0.476 nan 8.290 nan 0.000 0.498 333 K N 0.347 120.717 120.400 -0.051 0.000 2.172 333 K HA 0.663 4.982 4.320 -0.000 0.000 0.276 333 K C -0.217 176.307 176.600 -0.128 0.000 1.013 333 K CA -0.448 55.801 56.287 -0.064 0.000 0.913 333 K CB 1.374 33.804 32.500 -0.117 0.000 1.055 333 K HN 0.619 nan 8.250 nan 0.000 0.461 334 Y N -1.859 118.304 120.300 -0.229 0.000 2.871 334 Y HA 0.696 5.245 4.550 -0.001 0.000 0.331 334 Y C -1.717 174.176 175.900 -0.011 0.000 1.378 334 Y CA -1.331 56.677 58.100 -0.153 0.000 1.079 334 Y CB 1.079 39.500 38.460 -0.065 0.000 1.441 334 Y HN 0.240 nan 8.280 nan 0.000 0.446 335 V N 1.933 121.845 119.914 -0.002 0.000 2.966 335 V HA 0.536 4.656 4.120 -0.000 0.000 0.288 335 V C -1.895 174.097 176.094 -0.170 0.000 1.380 335 V CA -0.840 61.273 62.300 -0.311 0.000 0.966 335 V CB 1.811 33.411 31.823 -0.371 0.000 1.115 335 V HN 0.797 nan 8.190 nan 0.000 0.436 336 I N 7.264 127.683 120.570 -0.251 0.000 2.339 336 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 336 I C -1.276 174.693 176.117 -0.247 0.000 0.994 336 I CA -0.565 60.694 61.300 -0.067 0.000 1.191 336 I CB 1.462 39.490 38.000 0.046 0.000 1.343 336 I HN 0.537 nan 8.210 nan 0.000 0.458 337 Y N 5.540 125.898 120.300 0.097 0.000 2.352 337 Y HA 0.474 5.024 4.550 -0.001 0.000 0.339 337 Y C 0.020 176.010 175.900 0.150 0.000 0.992 337 Y CA -0.952 57.075 58.100 -0.122 0.000 1.100 337 Y CB 1.509 39.518 38.460 -0.751 0.000 1.192 337 Y HN 0.403 nan 8.280 nan 0.000 0.458 338 K N 2.756 123.361 120.400 0.342 0.000 2.221 338 K HA 0.595 4.914 4.320 -0.000 0.000 0.243 338 K C -0.419 176.423 176.600 0.402 0.000 0.968 338 K CA -1.327 55.173 56.287 0.355 0.000 0.846 338 K CB 1.344 33.967 32.500 0.205 0.000 1.141 338 K HN 0.375 nan 8.250 nan 0.000 0.434 339 R N 1.116 121.804 120.500 0.313 0.000 2.594 339 R HA -0.025 4.314 4.340 -0.000 0.000 0.272 339 R C 1.044 177.474 176.300 0.217 0.000 1.074 339 R CA -0.027 56.220 56.100 0.244 0.000 1.105 339 R CB -0.295 30.099 30.300 0.157 0.000 1.008 339 R HN 0.726 nan 8.270 nan 0.000 0.472 340 Y N 2.337 122.703 120.300 0.110 0.000 2.096 340 Y HA -0.323 4.227 4.550 -0.001 0.000 0.278 340 Y C 0.611 176.553 175.900 0.071 0.000 1.192 340 Y CA 2.300 60.451 58.100 0.085 0.000 1.143 340 Y CB 0.074 38.577 38.460 0.072 0.000 0.963 340 Y HN 0.571 nan 8.280 nan 0.000 0.505 341 N N 0.246 118.794 118.700 -0.253 0.000 2.466 341 N HA 0.142 4.881 4.740 -0.000 0.000 0.272 341 N C -1.915 173.527 175.510 -0.113 0.000 1.455 341 N CA -0.091 52.749 53.050 -0.349 0.000 0.875 341 N CB 0.376 38.591 38.487 -0.454 0.000 1.372 341 N HN 0.123 nan 8.380 nan 0.000 0.492 342 D N -0.472 119.910 120.400 -0.030 0.000 2.473 342 D HA 0.277 4.916 4.640 -0.000 0.000 0.253 342 D C -0.932 175.385 176.300 0.028 0.000 1.233 342 D CA -0.117 53.888 54.000 0.010 0.000 0.908 342 D CB 1.061 41.886 40.800 0.042 0.000 1.170 342 D HN -0.091 nan 8.370 nan 0.000 0.558 343 T N 2.015 116.577 114.554 0.013 0.000 2.743 343 T HA 0.141 4.490 4.350 -0.000 0.000 0.293 343 T C 0.265 174.983 174.700 0.031 0.000 0.945 343 T CA -0.392 61.723 62.100 0.025 0.000 1.030 343 T CB 0.584 69.457 68.868 0.009 0.000 0.912 343 T HN 0.466 nan 8.240 nan 0.000 0.483 344 c N 6.705 125.331 118.600 0.045 0.000 2.590 344 c HA 0.159 4.729 4.570 -0.000 0.000 0.411 344 c C -0.885 173.222 174.090 0.028 0.000 1.420 344 c CA -1.289 55.064 56.329 0.041 0.000 1.643 344 c CB -0.308 42.229 42.510 0.045 0.000 2.528 344 c HN 0.708 nan 8.230 nan 0.000 0.606 345 P HA 0.075 nan 4.420 nan 0.000 0.241 345 P C -0.050 177.245 177.300 -0.007 0.000 1.191 345 P CA 0.625 63.726 63.100 0.002 0.000 0.771 345 P CB -0.052 31.643 31.700 -0.009 0.000 0.929 346 D N 0.820 121.227 120.400 0.012 0.000 2.378 346 D HA 0.012 4.652 4.640 -0.000 0.000 0.238 346 D C 0.708 177.028 176.300 0.034 0.000 1.180 346 D CA 0.355 54.359 54.000 0.008 0.000 0.895 346 D CB 0.482 41.385 40.800 0.170 0.000 1.192 346 D HN 0.086 nan 8.370 nan 0.000 0.438 347 E N 0.909 121.123 120.200 0.023 0.000 2.398 347 E HA -0.074 4.276 4.350 -0.000 0.000 0.263 347 E C 0.841 177.489 176.600 0.080 0.000 1.046 347 E CA -0.062 56.361 56.400 0.040 0.000 0.908 347 E CB 0.792 30.509 29.700 0.028 0.000 0.963 347 E HN 0.343 nan 8.360 nan 0.000 0.431 348 Q N 2.246 122.076 119.800 0.051 0.000 2.152 348 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 348 Q C 0.959 176.985 176.000 0.044 0.000 0.985 348 Q CA 2.012 57.843 55.803 0.047 0.000 0.863 348 Q CB 0.103 28.862 28.738 0.035 0.000 0.904 348 Q HN 0.472 nan 8.270 nan 0.000 0.422 349 D N -1.267 119.162 120.400 0.048 0.000 2.117 349 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 349 D C 1.631 177.952 176.300 0.035 0.000 0.982 349 D CA 1.192 55.210 54.000 0.029 0.000 0.828 349 D CB -0.373 40.447 40.800 0.033 0.000 0.967 349 D HN 0.358 nan 8.370 nan 0.000 0.464 350 Y N 2.068 122.340 120.300 -0.048 0.000 2.089 350 Y HA -0.246 4.304 4.550 -0.000 0.000 0.282 350 Y C 2.532 178.388 175.900 -0.074 0.000 1.139 350 Y CA 1.813 59.880 58.100 -0.055 0.000 1.123 350 Y CB -0.356 38.078 38.460 -0.043 0.000 0.980 350 Y HN -0.072 nan 8.280 nan 0.000 0.493 351 Q N 0.107 119.927 119.800 0.034 0.000 2.062 351 Q HA -0.276 4.064 4.340 -0.000 0.000 0.209 351 Q C 2.344 178.230 176.000 -0.191 0.000 0.996 351 Q CA 2.591 58.341 55.803 -0.089 0.000 0.859 351 Q CB -0.449 28.290 28.738 0.002 0.000 0.920 351 Q HN 0.598 nan 8.270 nan 0.000 0.415 352 I N 0.102 120.577 120.570 -0.158 0.000 2.163 352 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 352 I C 2.677 178.554 176.117 -0.399 0.000 1.085 352 I CA 1.384 62.501 61.300 -0.305 0.000 1.347 352 I CB -0.374 37.478 38.000 -0.247 0.000 1.044 352 I HN 0.215 nan 8.210 nan 0.000 0.408 353 R N 0.611 120.925 120.500 -0.310 0.000 2.081 353 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 353 R C 2.423 178.542 176.300 -0.302 0.000 1.131 353 R CA 1.463 57.387 56.100 -0.292 0.000 0.960 353 R CB -0.013 30.137 30.300 -0.251 0.000 0.856 353 R HN 0.183 nan 8.270 nan 0.000 0.436 354 M N 0.217 119.581 119.600 -0.393 0.000 2.086 354 M HA -0.092 4.387 4.480 -0.000 0.000 0.261 354 M C 2.458 178.657 176.300 -0.168 0.000 1.067 354 M CA 1.814 56.917 55.300 -0.329 0.000 1.116 354 M CB -1.161 31.180 32.600 -0.432 0.000 1.348 354 M HN 0.324 nan 8.290 nan 0.000 0.407 355 A N 0.456 123.178 122.820 -0.163 0.000 1.883 355 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 355 A C 2.241 179.930 177.584 0.175 0.000 1.186 355 A CA 1.624 53.693 52.037 0.052 0.000 0.624 355 A CB -0.583 18.493 19.000 0.128 0.000 0.822 355 A HN 0.413 nan 8.150 nan 0.000 0.444 356 K N 0.383 120.724 120.400 -0.099 0.000 2.152 356 K HA -0.130 4.189 4.320 -0.000 0.000 0.206 356 K C 2.210 178.871 176.600 0.102 0.000 1.048 356 K CA 1.676 57.922 56.287 -0.068 0.000 0.933 356 K CB -0.338 32.017 32.500 -0.242 0.000 0.721 356 K HN 0.709 nan 8.250 nan 0.000 0.447 357 S N 0.361 116.094 115.700 0.056 0.000 2.501 357 S HA -0.045 4.425 4.470 -0.000 0.000 0.220 357 S C 1.902 176.576 174.600 0.125 0.000 0.997 357 S CA 0.696 58.938 58.200 0.070 0.000 0.919 357 S CB -0.074 63.117 63.200 -0.014 0.000 0.778 357 S HN 0.254 nan 8.310 nan 0.000 0.523 358 S N 0.491 116.284 115.700 0.156 0.000 2.528 358 S HA -0.077 4.393 4.470 -0.000 0.000 0.244 358 S C 1.118 175.705 174.600 -0.022 0.000 0.982 358 S CA 0.518 58.766 58.200 0.080 0.000 0.953 358 S CB -0.895 62.388 63.200 0.138 0.000 0.754 358 S HN 0.649 nan 8.310 nan 0.000 0.529 359 Y N 1.339 121.683 120.300 0.072 0.000 2.500 359 Y HA 0.381 4.930 4.550 -0.000 0.000 0.270 359 Y C 1.102 177.036 175.900 0.058 0.000 1.134 359 Y CA -0.045 58.098 58.100 0.072 0.000 1.293 359 Y CB 0.197 38.697 38.460 0.067 0.000 1.063 359 Y HN 0.232 nan 8.280 nan 0.000 0.534 360 K N 1.333 121.835 120.400 0.170 0.000 3.163 360 K HA 0.226 4.545 4.320 -0.000 0.000 0.186 360 K C -2.826 173.808 176.600 0.055 0.000 1.111 360 K CA -1.625 54.727 56.287 0.108 0.000 0.918 360 K CB 0.691 33.244 32.500 0.087 0.000 1.059 360 K HN -0.036 nan 8.250 nan 0.000 0.558 361 P HA -0.084 nan 4.420 nan 0.000 0.269 361 P C 0.708 177.974 177.300 -0.056 0.000 1.217 361 P CA 0.339 63.419 63.100 -0.033 0.000 0.783 361 P CB 1.018 32.670 31.700 -0.080 0.000 0.898 362 G N 1.786 110.541 108.800 -0.075 0.000 2.402 362 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 362 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 362 G C 1.681 176.502 174.900 -0.132 0.000 1.162 362 G CA 0.581 45.638 45.100 -0.071 0.000 0.777 362 G HN 0.573 nan 8.290 nan 0.000 0.539 363 R N -0.597 119.748 120.500 -0.260 0.000 2.196 363 R HA -0.189 4.151 4.340 -0.000 0.000 0.259 363 R C 0.708 176.730 176.300 -0.464 0.000 1.154 363 R CA 1.623 57.446 56.100 -0.461 0.000 0.976 363 R CB -0.359 29.466 30.300 -0.790 0.000 0.888 363 R HN 0.352 nan 8.270 nan 0.000 0.453 364 F N -0.013 119.838 119.950 -0.165 0.000 2.923 364 F HA 0.376 4.903 4.527 -0.000 0.000 0.314 364 F C 0.735 176.488 175.800 -0.078 0.000 1.196 364 F CA -0.570 57.295 58.000 -0.225 0.000 1.320 364 F CB 0.783 39.389 39.000 -0.656 0.000 0.953 364 F HN 0.221 nan 8.300 nan 0.000 0.505 365 G N 0.502 109.360 108.800 0.096 0.000 2.371 365 G HA2 0.005 3.964 3.960 -0.000 0.000 0.299 365 G HA3 0.005 3.964 3.960 -0.000 0.000 0.299 365 G C 1.324 176.272 174.900 0.079 0.000 1.014 365 G CA 0.476 45.625 45.100 0.082 0.000 1.097 365 G HN 1.288 nan 8.290 nan 0.000 0.512 366 G N -0.986 107.850 108.800 0.059 0.000 2.228 366 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.270 366 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.270 366 G C 0.804 175.754 174.900 0.083 0.000 0.976 366 G CA 1.215 46.351 45.100 0.059 0.000 0.636 366 G HN 0.997 nan 8.290 nan 0.000 0.542 367 K N 0.570 121.042 120.400 0.119 0.000 2.414 367 K HA 0.151 4.471 4.320 -0.000 0.000 0.272 367 K C 0.872 177.556 176.600 0.141 0.000 0.993 367 K CA -0.347 56.026 56.287 0.144 0.000 0.964 367 K CB 0.580 33.223 32.500 0.239 0.000 0.925 367 K HN 0.535 nan 8.250 nan 0.000 0.487 368 R N 2.776 123.342 120.500 0.110 0.000 2.234 368 R HA 0.125 4.464 4.340 -0.000 0.000 0.324 368 R C -0.477 175.911 176.300 0.146 0.000 1.054 368 R CA -0.591 55.581 56.100 0.119 0.000 0.912 368 R CB 0.243 30.580 30.300 0.061 0.000 1.030 368 R HN 0.297 nan 8.270 nan 0.000 0.455 369 I N 4.344 125.038 120.570 0.207 0.000 2.322 369 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 369 I C 0.002 176.263 176.117 0.241 0.000 1.060 369 I CA 0.205 61.664 61.300 0.264 0.000 1.309 369 I CB 1.088 39.257 38.000 0.282 0.000 1.415 369 I HN 0.545 nan 8.210 nan 0.000 0.492 370 Q N 4.979 124.903 119.800 0.207 0.000 2.316 370 Q HA 0.445 4.785 4.340 -0.000 0.000 0.264 370 Q C -0.622 175.598 176.000 0.366 0.000 0.987 370 Q CA -0.744 55.173 55.803 0.190 0.000 0.852 370 Q CB 1.375 30.066 28.738 -0.077 0.000 1.287 370 Q HN 0.485 nan 8.270 nan 0.000 0.448 371 Q N 1.948 121.926 119.800 0.297 0.000 2.354 371 Q HA 0.725 5.065 4.340 -0.000 0.000 0.244 371 Q C -1.510 174.699 176.000 0.348 0.000 0.969 371 Q CA 0.327 56.306 55.803 0.293 0.000 0.885 371 Q CB 1.142 29.952 28.738 0.120 0.000 1.241 371 Q HN 0.733 nan 8.270 nan 0.000 0.461 372 A N 3.144 126.172 122.820 0.347 0.000 2.557 372 A HA 0.802 5.122 4.320 -0.000 0.000 0.292 372 A C -1.598 176.122 177.584 0.227 0.000 1.139 372 A CA -0.695 51.532 52.037 0.316 0.000 0.665 372 A CB 1.182 20.444 19.000 0.436 0.000 1.285 372 A HN 0.642 nan 8.150 nan 0.000 0.433 373 I N 0.647 121.329 120.570 0.186 0.000 2.571 373 I HA 0.319 4.489 4.170 -0.000 0.000 0.286 373 I C -1.504 174.695 176.117 0.137 0.000 1.134 373 I CA -0.434 60.983 61.300 0.195 0.000 1.052 373 I CB 1.878 40.008 38.000 0.216 0.000 1.237 373 I HN 0.568 nan 8.210 nan 0.000 0.435 374 L N 7.009 128.309 121.223 0.128 0.000 2.295 374 L HA 0.662 5.002 4.340 -0.000 0.000 0.285 374 L C -0.024 176.789 176.870 -0.095 0.000 1.035 374 L CA 0.215 55.059 54.840 0.007 0.000 0.806 374 L CB 1.679 43.762 42.059 0.040 0.000 1.214 374 L HN 0.652 nan 8.230 nan 0.000 0.426 375 S N 5.617 121.115 115.700 -0.337 0.000 2.502 375 S HA 0.811 5.281 4.470 -0.000 0.000 0.304 375 S C -0.593 173.707 174.600 -0.500 0.000 1.097 375 S CA -0.721 57.033 58.200 -0.744 0.000 1.045 375 S CB 0.911 63.160 63.200 -1.585 0.000 1.019 375 S HN 0.544 nan 8.310 nan 0.000 0.481 376 I N 1.963 122.273 120.570 -0.433 0.000 2.740 376 I HA 0.497 4.667 4.170 -0.000 0.000 0.303 376 I C -0.052 175.925 176.117 -0.233 0.000 1.044 376 I CA -1.053 60.073 61.300 -0.290 0.000 1.064 376 I CB 2.176 39.980 38.000 -0.327 0.000 1.249 376 I HN 0.664 nan 8.210 nan 0.000 0.433 377 K N 3.256 123.580 120.400 -0.127 0.000 2.218 377 K HA 0.423 4.743 4.320 -0.000 0.000 0.276 377 K C -1.058 175.576 176.600 0.057 0.000 1.022 377 K CA -0.414 55.842 56.287 -0.051 0.000 0.946 377 K CB 1.225 33.705 32.500 -0.032 0.000 1.000 377 K HN 0.413 nan 8.250 nan 0.000 0.468 378 V N 4.717 124.706 119.914 0.125 0.000 2.320 378 V HA 0.189 4.309 4.120 -0.000 0.000 0.265 378 V C -0.070 176.101 176.094 0.129 0.000 1.048 378 V CA -0.193 62.223 62.300 0.194 0.000 0.865 378 V CB -0.025 32.017 31.823 0.364 0.000 1.043 378 V HN 0.919 nan 8.190 nan 0.000 0.474 379 S N 2.457 118.206 115.700 0.081 0.000 2.794 379 S HA 0.380 4.849 4.470 -0.000 0.000 0.299 379 S C 0.822 175.421 174.600 -0.001 0.000 1.179 379 S CA 0.106 58.329 58.200 0.038 0.000 0.838 379 S CB 1.760 64.975 63.200 0.025 0.000 1.206 379 S HN 0.630 nan 8.310 nan 0.000 0.523 380 T N -0.680 113.860 114.554 -0.023 0.000 3.160 380 T HA 0.222 4.571 4.350 -0.000 0.000 0.257 380 T C 0.432 175.085 174.700 -0.079 0.000 1.147 380 T CA 0.123 62.188 62.100 -0.059 0.000 1.064 380 T CB -0.443 68.389 68.868 -0.059 0.000 0.949 380 T HN 0.371 nan 8.240 nan 0.000 0.526 381 S N 1.732 117.401 115.700 -0.051 0.000 2.532 381 S HA 0.498 4.968 4.470 -0.000 0.000 0.318 381 S C 0.115 174.695 174.600 -0.033 0.000 1.083 381 S CA -0.781 57.387 58.200 -0.054 0.000 1.131 381 S CB 0.188 63.368 63.200 -0.033 0.000 0.973 381 S HN 0.402 nan 8.310 nan 0.000 0.468 382 L N 2.391 123.560 121.223 -0.090 0.000 2.525 382 L HA 0.225 4.565 4.340 -0.000 0.000 0.278 382 L C 1.492 178.421 176.870 0.098 0.000 1.218 382 L CA 0.284 55.061 54.840 -0.106 0.000 0.878 382 L CB -0.064 41.808 42.059 -0.312 0.000 1.127 382 L HN 0.921 nan 8.230 nan 0.000 0.492 383 G N 1.738 110.822 108.800 0.472 0.000 2.160 383 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 383 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 383 G C 0.196 175.137 174.900 0.069 0.000 1.008 383 G CA 0.198 45.443 45.100 0.242 0.000 0.724 383 G HN 0.745 nan 8.290 nan 0.000 0.514 384 E N 0.547 120.785 120.200 0.062 0.000 2.290 384 E HA 0.381 4.731 4.350 -0.000 0.000 0.277 384 E C 0.573 177.152 176.600 -0.034 0.000 1.035 384 E CA 0.018 56.422 56.400 0.005 0.000 0.873 384 E CB 0.243 29.948 29.700 0.009 0.000 1.029 384 E HN 0.215 nan 8.360 nan 0.000 0.419 385 D N 3.439 123.810 120.400 -0.048 0.000 2.705 385 D HA -0.117 4.522 4.640 -0.000 0.000 0.240 385 D C -2.422 173.811 176.300 -0.111 0.000 1.137 385 D CA 0.183 54.140 54.000 -0.071 0.000 0.677 385 D CB -0.256 40.506 40.800 -0.064 0.000 1.049 385 D HN 0.279 nan 8.370 nan 0.000 0.427 386 P HA 0.309 nan 4.420 nan 0.000 0.274 386 P C -0.512 176.684 177.300 -0.173 0.000 1.231 386 P CA -0.480 62.523 63.100 -0.163 0.000 0.790 386 P CB 1.448 33.061 31.700 -0.146 0.000 0.951 387 V N 2.882 122.673 119.914 -0.205 0.000 2.711 387 V HA 0.203 4.322 4.120 -0.000 0.000 0.304 387 V C -0.241 175.743 176.094 -0.183 0.000 1.097 387 V CA -0.692 61.500 62.300 -0.180 0.000 0.906 387 V CB 1.910 33.643 31.823 -0.149 0.000 1.015 387 V HN 0.424 nan 8.190 nan 0.000 0.427 388 L N 4.260 125.369 121.223 -0.190 0.000 2.307 388 L HA 0.805 5.145 4.340 -0.000 0.000 0.282 388 L C 0.200 177.044 176.870 -0.044 0.000 1.051 388 L CA 0.764 55.502 54.840 -0.171 0.000 0.804 388 L CB 1.896 43.746 42.059 -0.349 0.000 1.197 388 L HN 0.771 nan 8.230 nan 0.000 0.431 389 T N 4.167 118.740 114.554 0.032 0.000 2.807 389 T HA 0.561 4.911 4.350 -0.000 0.000 0.279 389 T C -0.812 173.963 174.700 0.124 0.000 0.993 389 T CA -0.373 61.774 62.100 0.078 0.000 0.970 389 T CB 1.410 70.341 68.868 0.106 0.000 0.950 389 T HN 0.304 nan 8.240 nan 0.000 0.441 390 V N 6.404 126.392 119.914 0.123 0.000 2.289 390 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 390 V C -1.965 174.182 176.094 0.089 0.000 1.026 390 V CA -1.781 60.615 62.300 0.160 0.000 0.807 390 V CB 0.723 32.664 31.823 0.197 0.000 1.044 390 V HN 0.736 nan 8.190 nan 0.000 0.443 391 P HA 0.185 nan 4.420 nan 0.000 0.268 391 P C -2.594 174.720 177.300 0.023 0.000 1.208 391 P CA -1.039 62.072 63.100 0.018 0.000 0.777 391 P CB 0.155 31.838 31.700 -0.028 0.000 0.875 392 P HA 0.067 nan 4.420 nan 0.000 0.271 392 P C 0.050 177.358 177.300 0.013 0.000 1.216 392 P CA -0.155 62.945 63.100 0.001 0.000 0.776 392 P CB 0.525 32.219 31.700 -0.011 0.000 0.881 393 N N 0.939 119.640 118.700 0.001 0.000 2.413 393 N HA -0.024 4.716 4.740 -0.000 0.000 0.207 393 N C 1.327 176.832 175.510 -0.009 0.000 1.206 393 N CA 0.462 53.539 53.050 0.045 0.000 0.832 393 N CB -0.391 38.075 38.487 -0.035 0.000 1.037 393 N HN 0.553 nan 8.380 nan 0.000 0.467 394 T N -4.200 110.330 114.554 -0.041 0.000 3.081 394 T HA 0.070 4.420 4.350 -0.000 0.000 0.250 394 T C 1.445 176.115 174.700 -0.049 0.000 1.100 394 T CA 0.290 62.327 62.100 -0.105 0.000 1.038 394 T CB 0.205 69.014 68.868 -0.098 0.000 0.962 394 T HN 0.008 nan 8.240 nan 0.000 0.516 395 V N 1.202 121.145 119.914 0.047 0.000 3.159 395 V HA 0.314 4.433 4.120 -0.000 0.000 0.234 395 V C 0.440 176.720 176.094 0.311 0.000 1.313 395 V CA 0.883 63.283 62.300 0.166 0.000 1.271 395 V CB 0.482 32.385 31.823 0.133 0.000 1.053 395 V HN 0.639 nan 8.190 nan 0.000 0.476 396 T N 1.493 116.146 114.554 0.165 0.000 2.817 396 T HA 0.599 4.948 4.350 -0.000 0.000 0.293 396 T C -0.339 174.519 174.700 0.262 0.000 0.964 396 T CA -0.395 61.771 62.100 0.111 0.000 1.085 396 T CB 1.648 70.466 68.868 -0.085 0.000 0.921 396 T HN 0.169 nan 8.240 nan 0.000 0.502 397 L N 2.373 123.766 121.223 0.282 0.000 2.470 397 L HA 0.347 4.687 4.340 -0.000 0.000 0.243 397 L C 1.037 177.861 176.870 -0.075 0.000 1.227 397 L CA -0.617 54.286 54.840 0.105 0.000 0.824 397 L CB 0.003 42.102 42.059 0.068 0.000 1.175 397 L HN 0.863 nan 8.230 nan 0.000 0.503 398 M N 0.582 119.952 119.600 -0.384 0.000 2.240 398 M HA 0.083 4.563 4.480 -0.000 0.000 0.346 398 M C 0.644 176.913 176.300 -0.052 0.000 1.236 398 M CA 0.532 55.642 55.300 -0.317 0.000 0.986 398 M CB -0.057 32.353 32.600 -0.317 0.000 1.786 398 M HN 0.649 nan 8.290 nan 0.000 0.457 399 G N 3.607 112.460 108.800 0.087 0.000 2.474 399 G HA2 0.430 4.389 3.960 -0.000 0.000 0.233 399 G HA3 0.430 4.389 3.960 -0.000 0.000 0.233 399 G C -0.596 174.358 174.900 0.089 0.000 1.278 399 G CA 0.038 45.246 45.100 0.181 0.000 0.861 399 G HN 1.231 nan 8.290 nan 0.000 0.567 400 A N 1.280 124.041 122.820 -0.100 0.000 2.456 400 A HA 0.590 4.909 4.320 -0.000 0.000 0.294 400 A C -0.243 176.840 177.584 -0.835 0.000 1.057 400 A CA -0.720 50.961 52.037 -0.593 0.000 0.623 400 A CB 0.243 19.053 19.000 -0.315 0.000 1.338 400 A HN 0.708 nan 8.150 nan 0.000 0.464 401 E N -0.606 119.084 120.200 -0.850 0.000 2.458 401 E HA 0.364 4.714 4.350 -0.000 0.000 0.264 401 E C 0.489 177.030 176.600 -0.098 0.000 1.097 401 E CA 1.179 57.395 56.400 -0.306 0.000 0.973 401 E CB 0.480 30.191 29.700 0.018 0.000 0.963 401 E HN 1.182 nan 8.360 nan 0.000 0.451 402 G N 0.378 109.295 108.800 0.194 0.000 2.488 402 G HA2 0.473 4.433 3.960 -0.000 0.000 0.301 402 G HA3 0.473 4.433 3.960 -0.000 0.000 0.301 402 G C -1.581 173.605 174.900 0.477 0.000 1.339 402 G CA -0.795 44.419 45.100 0.189 0.000 0.803 402 G HN 0.410 nan 8.290 nan 0.000 0.482 403 R N -0.674 120.100 120.500 0.457 0.000 2.668 403 R HA 0.546 4.886 4.340 -0.000 0.000 0.272 403 R C -1.492 175.031 176.300 0.372 0.000 1.019 403 R CA -0.827 55.556 56.100 0.471 0.000 0.894 403 R CB 1.663 32.308 30.300 0.575 0.000 1.228 403 R HN 0.357 nan 8.270 nan 0.000 0.460 404 I N 5.510 126.272 120.570 0.319 0.000 2.337 404 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 404 I C -0.469 175.814 176.117 0.275 0.000 1.041 404 I CA -0.631 60.828 61.300 0.265 0.000 1.199 404 I CB 0.752 38.873 38.000 0.202 0.000 1.370 404 I HN 0.451 nan 8.210 nan 0.000 0.470 405 L N 5.829 127.244 121.223 0.320 0.000 2.399 405 L HA 0.563 4.903 4.340 -0.000 0.000 0.265 405 L C 0.544 177.622 176.870 0.346 0.000 1.089 405 L CA 0.098 55.130 54.840 0.321 0.000 0.802 405 L CB 1.259 43.477 42.059 0.266 0.000 1.180 405 L HN 0.453 nan 8.230 nan 0.000 0.454 406 T N 1.083 115.817 114.554 0.301 0.000 3.066 406 T HA 0.509 4.858 4.350 -0.000 0.000 0.318 406 T C -0.972 173.840 174.700 0.185 0.000 0.979 406 T CA -0.400 61.859 62.100 0.265 0.000 1.025 406 T CB 1.018 70.049 68.868 0.270 0.000 1.002 406 T HN 0.171 nan 8.240 nan 0.000 0.453 407 V N 3.185 123.193 119.914 0.157 0.000 2.376 407 V HA 0.775 4.895 4.120 -0.000 0.000 0.287 407 V C 1.070 177.138 176.094 -0.043 0.000 1.015 407 V CA 0.249 62.606 62.300 0.096 0.000 0.834 407 V CB 0.482 32.385 31.823 0.133 0.000 1.001 407 V HN 1.220 nan 8.190 nan 0.000 0.428 408 G N 5.297 114.046 108.800 -0.084 0.000 2.543 408 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.286 408 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.286 408 G C 0.888 175.665 174.900 -0.206 0.000 1.153 408 G CA 0.897 45.892 45.100 -0.174 0.000 0.968 408 G HN 1.364 nan 8.290 nan 0.000 0.544 409 T N -1.794 112.585 114.554 -0.293 0.000 3.054 409 T HA 0.584 4.933 4.350 -0.000 0.000 0.255 409 T C 0.878 175.294 174.700 -0.473 0.000 1.035 409 T CA 1.144 63.044 62.100 -0.334 0.000 0.941 409 T CB 0.256 68.958 68.868 -0.276 0.000 1.026 409 T HN 0.887 nan 8.240 nan 0.000 0.533 410 S N 1.804 117.267 115.700 -0.395 0.000 2.585 410 S HA 0.494 4.964 4.470 -0.000 0.000 0.277 410 S C -0.696 173.568 174.600 -0.559 0.000 1.241 410 S CA -0.732 57.226 58.200 -0.403 0.000 1.041 410 S CB 0.531 63.676 63.200 -0.091 0.000 0.987 410 S HN 0.431 nan 8.310 nan 0.000 0.512 411 H N 0.732 119.561 119.070 -0.402 0.000 2.569 411 H HA 0.612 5.168 4.556 -0.000 0.000 0.357 411 H C -1.182 173.838 175.328 -0.512 0.000 1.153 411 H CA -0.523 55.354 56.048 -0.285 0.000 1.193 411 H CB 1.190 30.808 29.762 -0.240 0.000 1.602 411 H HN 0.480 nan 8.280 nan 0.000 0.523 412 F N 0.994 121.072 119.950 0.213 0.000 2.613 412 F HA 0.298 4.824 4.527 -0.000 0.000 0.310 412 F C -0.722 175.202 175.800 0.206 0.000 1.085 412 F CA -0.969 57.155 58.000 0.206 0.000 0.945 412 F CB 1.989 41.093 39.000 0.174 0.000 1.298 412 F HN 0.221 nan 8.300 nan 0.000 0.455 413 L N 3.289 124.784 121.223 0.453 0.000 2.343 413 L HA 0.524 4.864 4.340 -0.000 0.000 0.278 413 L C -1.717 175.408 176.870 0.425 0.000 0.996 413 L CA -0.651 54.405 54.840 0.360 0.000 0.831 413 L CB 0.948 43.149 42.059 0.236 0.000 1.232 413 L HN 0.546 nan 8.230 nan 0.000 0.413 414 Y N 4.228 124.665 120.300 0.227 0.000 2.320 414 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 414 Y C -0.619 175.339 175.900 0.097 0.000 1.055 414 Y CA -0.265 57.907 58.100 0.119 0.000 1.143 414 Y CB 1.090 39.550 38.460 0.000 0.000 1.193 414 Y HN 0.794 nan 8.280 nan 0.000 0.477 415 Q N 7.211 126.623 119.800 -0.647 0.000 2.325 415 Q HA 0.319 4.658 4.340 -0.000 0.000 0.270 415 Q C -0.749 174.649 176.000 -1.004 0.000 1.020 415 Q CA -1.072 54.375 55.803 -0.594 0.000 0.785 415 Q CB 1.058 29.751 28.738 -0.074 0.000 1.259 415 Q HN 0.924 nan 8.270 nan 0.000 0.452 416 R N 2.226 122.154 120.500 -0.955 0.000 2.640 416 R HA 0.100 4.440 4.340 -0.000 0.000 0.270 416 R C -0.011 176.070 176.300 -0.364 0.000 1.024 416 R CA 0.704 56.413 56.100 -0.652 0.000 1.085 416 R CB 0.330 30.407 30.300 -0.371 0.000 0.963 416 R HN 0.744 nan 8.270 nan 0.000 0.426 417 G N 2.488 111.140 108.800 -0.247 0.000 3.209 417 G HA2 0.072 4.032 3.960 -0.000 0.000 0.274 417 G HA3 0.072 4.032 3.960 -0.000 0.000 0.274 417 G C 0.226 175.053 174.900 -0.122 0.000 0.850 417 G CA -0.573 44.437 45.100 -0.151 0.000 1.907 417 G HN 0.686 nan 8.290 nan 0.000 0.591 418 S N 0.496 116.121 115.700 -0.125 0.000 2.562 418 S HA 0.075 4.545 4.470 -0.000 0.000 0.221 418 S C 1.750 176.308 174.600 -0.070 0.000 0.975 418 S CA 0.085 58.234 58.200 -0.086 0.000 0.918 418 S CB 0.270 63.424 63.200 -0.075 0.000 0.772 418 S HN 0.508 nan 8.310 nan 0.000 0.531 419 S N 0.050 115.693 115.700 -0.095 0.000 2.448 419 S HA 0.320 4.790 4.470 -0.000 0.000 0.271 419 S C 1.182 175.764 174.600 -0.030 0.000 1.145 419 S CA -0.441 57.708 58.200 -0.085 0.000 1.022 419 S CB -0.116 62.968 63.200 -0.193 0.000 1.202 419 S HN 0.444 nan 8.310 nan 0.000 0.479 420 Y N 0.218 120.550 120.300 0.053 0.000 2.373 420 Y HA 0.326 4.876 4.550 -0.001 0.000 0.293 420 Y C 0.466 176.453 175.900 0.145 0.000 1.129 420 Y CA -0.142 58.008 58.100 0.083 0.000 1.226 420 Y CB -0.544 37.970 38.460 0.089 0.000 1.000 420 Y HN 0.290 nan 8.280 nan 0.000 0.549 421 F N 1.762 121.424 119.950 -0.480 0.000 2.504 421 F HA 0.272 4.799 4.527 -0.000 0.000 0.369 421 F C 1.608 177.344 175.800 -0.107 0.000 1.082 421 F CA -0.392 57.467 58.000 -0.235 0.000 1.216 421 F CB 1.395 40.186 39.000 -0.348 0.000 1.108 421 F HN 0.095 nan 8.300 nan 0.000 0.554 422 S N 5.298 120.607 115.700 -0.651 0.000 2.427 422 S HA 0.278 4.748 4.470 -0.000 0.000 0.224 422 S C -2.023 172.234 174.600 -0.572 0.000 1.047 422 S CA -0.082 57.838 58.200 -0.467 0.000 0.953 422 S CB -0.575 62.465 63.200 -0.266 0.000 0.824 422 S HN 0.425 nan 8.310 nan 0.000 0.502 423 P HA 0.178 nan 4.420 nan 0.000 0.267 423 P C -1.011 176.127 177.300 -0.270 0.000 1.200 423 P CA 0.150 62.953 63.100 -0.495 0.000 0.772 423 P CB 0.362 31.803 31.700 -0.432 0.000 0.855 424 A N 3.468 126.163 122.820 -0.208 0.000 2.520 424 A HA 0.227 4.547 4.320 -0.000 0.000 0.245 424 A C -0.189 177.439 177.584 0.073 0.000 1.072 424 A CA 0.272 52.132 52.037 -0.295 0.000 0.761 424 A CB -0.749 17.738 19.000 -0.854 0.000 1.004 424 A HN 0.512 nan 8.150 nan 0.000 0.499 425 L N 2.391 123.659 121.223 0.075 0.000 2.334 425 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 425 L C -0.558 176.391 176.870 0.132 0.000 1.014 425 L CA -0.307 54.552 54.840 0.033 0.000 0.815 425 L CB 1.595 43.586 42.059 -0.113 0.000 1.268 425 L HN 0.625 nan 8.230 nan 0.000 0.428 426 L N 3.551 124.818 121.223 0.073 0.000 2.555 426 L HA 0.355 4.695 4.340 -0.000 0.000 0.264 426 L C -1.446 175.590 176.870 0.277 0.000 0.972 426 L CA -0.523 54.483 54.840 0.277 0.000 0.876 426 L CB 1.442 43.696 42.059 0.324 0.000 1.216 426 L HN 0.418 nan 8.230 nan 0.000 0.415 427 Y N 3.270 123.728 120.300 0.265 0.000 2.365 427 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 427 Y C -1.976 174.067 175.900 0.238 0.000 1.016 427 Y CA -2.406 55.806 58.100 0.187 0.000 1.196 427 Y CB 0.508 39.017 38.460 0.081 0.000 1.167 427 Y HN 0.331 nan 8.280 nan 0.000 0.509 428 P HA -0.010 nan 4.420 nan 0.000 0.264 428 P C -0.472 176.910 177.300 0.136 0.000 1.193 428 P CA 0.145 63.354 63.100 0.181 0.000 0.763 428 P CB 0.459 32.289 31.700 0.216 0.000 0.810 429 M N 3.696 123.298 119.600 0.003 0.000 2.190 429 M HA 0.391 4.871 4.480 -0.000 0.000 0.312 429 M C -0.816 175.461 176.300 -0.038 0.000 0.990 429 M CA -0.306 54.973 55.300 -0.035 0.000 0.927 429 M CB 1.401 33.978 32.600 -0.038 0.000 1.571 429 M HN 0.297 nan 8.290 nan 0.000 0.427 430 T N 1.861 116.386 114.554 -0.049 0.000 2.823 430 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 430 T C -0.847 173.757 174.700 -0.161 0.000 0.998 430 T CA -0.823 61.268 62.100 -0.015 0.000 0.994 430 T CB 1.765 70.709 68.868 0.126 0.000 0.960 430 T HN 0.587 nan 8.240 nan 0.000 0.448 431 V N 3.462 123.228 119.914 -0.246 0.000 2.409 431 V HA 0.703 4.822 4.120 -0.000 0.000 0.290 431 V C -0.488 175.483 176.094 -0.205 0.000 1.017 431 V CA -0.336 61.730 62.300 -0.391 0.000 0.841 431 V CB 1.195 32.450 31.823 -0.946 0.000 1.003 431 V HN 1.290 nan 8.190 nan 0.000 0.426 432 S N 5.994 121.643 115.700 -0.084 0.000 2.503 432 S HA 0.672 5.141 4.470 -0.000 0.000 0.301 432 S C 0.039 174.668 174.600 0.047 0.000 1.087 432 S CA -0.488 57.703 58.200 -0.015 0.000 1.042 432 S CB 1.714 64.913 63.200 -0.001 0.000 1.043 432 S HN 1.068 nan 8.310 nan 0.000 0.489 433 N N 1.525 120.264 118.700 0.065 0.000 1.476 433 N HA -0.191 4.549 4.740 -0.000 0.000 0.130 433 N C -0.040 175.584 175.510 0.190 0.000 0.863 433 N CA 1.103 54.208 53.050 0.091 0.000 0.896 433 N CB -0.830 37.696 38.487 0.064 0.000 1.018 433 N HN 0.853 nan 8.380 nan 0.000 0.624 434 K N 0.668 121.153 120.400 0.141 0.000 2.374 434 K HA 0.114 4.434 4.320 -0.000 0.000 0.196 434 K C 0.497 177.220 176.600 0.204 0.000 1.023 434 K CA 0.543 56.891 56.287 0.102 0.000 1.103 434 K CB 0.272 32.739 32.500 -0.055 0.000 0.848 434 K HN 0.608 nan 8.250 nan 0.000 0.528 435 T N -1.881 112.842 114.554 0.283 0.000 2.922 435 T HA 0.757 5.107 4.350 -0.000 0.000 0.281 435 T C -0.155 174.724 174.700 0.298 0.000 1.005 435 T CA -1.060 61.201 62.100 0.270 0.000 0.982 435 T CB 1.945 70.881 68.868 0.113 0.000 1.158 435 T HN 0.017 nan 8.240 nan 0.000 0.566 436 A N 0.037 122.960 122.820 0.173 0.000 2.479 436 A HA 0.801 5.121 4.320 -0.000 0.000 0.296 436 A C -0.501 177.056 177.584 -0.045 0.000 1.121 436 A CA -0.894 51.137 52.037 -0.010 0.000 0.743 436 A CB 1.636 20.643 19.000 0.012 0.000 1.323 436 A HN 0.867 nan 8.150 nan 0.000 0.415 437 T N 1.552 116.031 114.554 -0.125 0.000 2.928 437 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 437 T C -0.649 173.844 174.700 -0.346 0.000 1.000 437 T CA -0.210 61.779 62.100 -0.186 0.000 0.989 437 T CB 0.643 69.418 68.868 -0.155 0.000 1.005 437 T HN 0.501 nan 8.240 nan 0.000 0.442 438 L N 3.474 124.496 121.223 -0.335 0.000 2.352 438 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 438 L C 0.215 176.804 176.870 -0.469 0.000 1.034 438 L CA -1.149 53.506 54.840 -0.309 0.000 0.806 438 L CB 1.014 42.975 42.059 -0.164 0.000 1.244 438 L HN 0.573 nan 8.230 nan 0.000 0.447 439 H N -0.537 118.612 119.070 0.131 0.000 2.908 439 H HA 0.324 4.880 4.556 -0.000 0.000 0.350 439 H C -0.668 174.744 175.328 0.140 0.000 1.217 439 H CA -0.954 55.152 56.048 0.096 0.000 1.168 439 H CB 1.769 31.547 29.762 0.025 0.000 1.891 439 H HN 0.451 nan 8.280 nan 0.000 0.566 440 S N 3.620 119.441 115.700 0.202 0.000 2.563 440 S HA 0.035 4.505 4.470 -0.000 0.000 0.294 440 S C -1.987 172.560 174.600 -0.087 0.000 1.279 440 S CA -0.584 57.670 58.200 0.089 0.000 1.069 440 S CB 0.033 63.261 63.200 0.047 0.000 0.828 440 S HN 0.368 nan 8.310 nan 0.000 0.497 441 P HA 0.265 nan 4.420 nan 0.000 0.278 441 P C -0.997 176.053 177.300 -0.417 0.000 1.258 441 P CA -0.549 62.261 63.100 -0.483 0.000 0.811 441 P CB 0.505 31.520 31.700 -1.142 0.000 1.063 442 Y N 0.144 120.300 120.300 -0.240 0.000 2.301 442 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 442 Y C 1.477 177.100 175.900 -0.461 0.000 1.242 442 Y CA 0.855 58.765 58.100 -0.316 0.000 1.323 442 Y CB 0.791 39.124 38.460 -0.212 0.000 1.266 442 Y HN 0.380 nan 8.280 nan 0.000 0.527 443 T N -1.051 113.203 114.554 -0.501 0.000 2.896 443 T HA 0.722 5.072 4.350 -0.000 0.000 0.297 443 T C -1.326 172.906 174.700 -0.780 0.000 1.108 443 T CA -0.921 60.954 62.100 -0.375 0.000 1.004 443 T CB 1.229 70.082 68.868 -0.026 0.000 1.159 443 T HN 0.259 nan 8.240 nan 0.000 0.499 444 F N 1.306 121.274 119.950 0.031 0.000 2.959 444 F HA 0.451 4.978 4.527 -0.001 0.000 0.379 444 F C 1.062 176.887 175.800 0.040 0.000 1.215 444 F CA -1.238 56.786 58.000 0.041 0.000 1.190 444 F CB 0.649 39.672 39.000 0.038 0.000 1.574 444 F HN 0.608 nan 8.300 nan 0.000 0.575 445 N N 1.479 120.263 118.700 0.140 0.000 2.503 445 N HA -0.165 4.574 4.740 -0.000 0.000 0.189 445 N C 1.779 177.376 175.510 0.145 0.000 1.048 445 N CA 1.361 54.481 53.050 0.116 0.000 0.905 445 N CB 0.303 38.882 38.487 0.153 0.000 0.951 445 N HN 0.657 nan 8.380 nan 0.000 0.446 446 A N -0.977 121.985 122.820 0.237 0.000 2.095 446 A HA 0.110 4.429 4.320 -0.000 0.000 0.212 446 A C 0.585 178.369 177.584 0.333 0.000 1.162 446 A CA -0.103 52.105 52.037 0.286 0.000 0.753 446 A CB -0.187 19.023 19.000 0.350 0.000 0.840 446 A HN 0.300 nan 8.150 nan 0.000 0.468 447 F N 3.548 123.471 119.950 -0.046 0.000 2.661 447 F HA 0.258 4.785 4.527 -0.000 0.000 0.356 447 F C 1.030 176.679 175.800 -0.252 0.000 1.244 447 F CA -0.547 57.157 58.000 -0.494 0.000 1.290 447 F CB -0.951 37.420 39.000 -1.048 0.000 1.677 447 F HN 0.162 nan 8.300 nan 0.000 0.649 448 T N 1.798 116.453 114.554 0.168 0.000 2.847 448 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 448 T C 0.042 174.779 174.700 0.063 0.000 0.984 448 T CA -1.001 61.124 62.100 0.042 0.000 0.988 448 T CB 1.689 70.573 68.868 0.026 0.000 1.040 448 T HN 0.512 nan 8.240 nan 0.000 0.528 449 R N 0.965 121.457 120.500 -0.013 0.000 2.513 449 R HA 0.421 4.761 4.340 -0.000 0.000 0.301 449 R C -3.313 172.991 176.300 0.007 0.000 0.968 449 R CA -2.455 53.646 56.100 0.002 0.000 0.872 449 R CB 1.021 31.291 30.300 -0.050 0.000 1.177 449 R HN 0.475 nan 8.270 nan 0.000 0.444 450 P HA 0.167 nan 4.420 nan 0.000 0.264 450 P C -0.324 176.990 177.300 0.023 0.000 1.193 450 P CA 0.292 63.412 63.100 0.033 0.000 0.763 450 P CB 0.959 32.690 31.700 0.051 0.000 0.810 451 G N 1.685 110.496 108.800 0.019 0.000 2.694 451 G HA2 0.559 4.518 3.960 -0.000 0.000 0.290 451 G HA3 0.559 4.518 3.960 -0.000 0.000 0.290 451 G C -0.890 174.023 174.900 0.021 0.000 1.386 451 G CA -0.638 44.471 45.100 0.015 0.000 0.872 451 G HN 0.531 nan 8.290 nan 0.000 0.475 452 S N -0.410 115.301 115.700 0.019 0.000 2.616 452 S HA 0.611 5.081 4.470 -0.000 0.000 0.277 452 S C 0.441 175.054 174.600 0.022 0.000 1.234 452 S CA -0.710 57.502 58.200 0.019 0.000 1.028 452 S CB 1.262 64.471 63.200 0.014 0.000 0.988 452 S HN 0.550 nan 8.310 nan 0.000 0.522 453 I N 2.508 123.092 120.570 0.023 0.000 2.872 453 I HA 0.066 4.236 4.170 -0.000 0.000 0.291 453 I C -0.933 175.200 176.117 0.028 0.000 1.216 453 I CA -1.140 60.176 61.300 0.028 0.000 1.424 453 I CB 0.251 38.266 38.000 0.025 0.000 1.351 453 I HN 0.636 nan 8.210 nan 0.000 0.592 454 P HA 0.115 nan 4.420 nan 0.000 0.255 454 P C 0.039 177.377 177.300 0.063 0.000 1.427 454 P CA 0.110 63.239 63.100 0.048 0.000 0.863 454 P CB -0.180 31.551 31.700 0.052 0.000 1.444 455 c N 1.468 120.104 118.600 0.059 0.000 2.352 455 c HA 0.170 4.740 4.570 -0.000 0.000 0.321 455 c C 1.288 175.405 174.090 0.044 0.000 1.407 455 c CA -0.673 55.699 56.329 0.071 0.000 1.783 455 c CB -1.442 41.110 42.510 0.071 0.000 2.698 455 c HN 0.402 nan 8.230 nan 0.000 0.555 456 Q N 1.172 120.995 119.800 0.039 0.000 2.526 456 Q HA 0.289 4.628 4.340 -0.000 0.000 0.207 456 Q C 1.242 177.253 176.000 0.018 0.000 1.078 456 Q CA 0.683 56.502 55.803 0.028 0.000 1.041 456 Q CB 0.538 29.293 28.738 0.029 0.000 1.228 456 Q HN 0.271 nan 8.270 nan 0.000 0.603 457 A N 1.119 123.947 122.820 0.014 0.000 2.024 457 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 457 A C 1.723 179.306 177.584 -0.001 0.000 1.164 457 A CA 1.910 53.948 52.037 0.002 0.000 0.643 457 A CB -0.624 18.387 19.000 0.018 0.000 0.806 457 A HN 0.815 nan 8.150 nan 0.000 0.451 458 S N -1.083 114.628 115.700 0.017 0.000 2.574 458 S HA 0.640 5.110 4.470 -0.000 0.000 0.242 458 S C 0.579 175.200 174.600 0.035 0.000 0.982 458 S CA 0.077 58.291 58.200 0.024 0.000 0.977 458 S CB -0.429 62.790 63.200 0.031 0.000 0.814 458 S HN 0.781 nan 8.310 nan 0.000 0.464 459 A N 2.477 125.320 122.820 0.040 0.000 2.425 459 A HA 0.541 4.860 4.320 -0.000 0.000 0.242 459 A C 1.155 178.799 177.584 0.100 0.000 1.077 459 A CA -0.510 51.572 52.037 0.075 0.000 0.781 459 A CB 0.216 19.278 19.000 0.103 0.000 1.020 459 A HN 0.764 nan 8.150 nan 0.000 0.494 460 R N -0.134 120.437 120.500 0.119 0.000 2.519 460 R HA 0.317 4.657 4.340 -0.000 0.000 0.375 460 R C -0.631 175.752 176.300 0.139 0.000 0.926 460 R CA -0.160 56.026 56.100 0.144 0.000 1.166 460 R CB -0.606 29.753 30.300 0.099 0.000 1.626 460 R HN 0.473 nan 8.270 nan 0.000 0.529 461 c N 1.507 120.164 118.600 0.096 0.000 2.719 461 c HA 0.637 5.207 4.570 -0.000 0.000 0.327 461 c C -2.514 171.404 174.090 -0.286 0.000 1.238 461 c CA -1.936 54.379 56.329 -0.023 0.000 1.727 461 c CB 2.474 44.991 42.510 0.013 0.000 2.256 461 c HN 0.172 nan 8.230 nan 0.000 0.489 462 P HA 0.393 nan 4.420 nan 0.000 0.274 462 P C -0.848 176.161 177.300 -0.485 0.000 1.231 462 P CA 0.194 62.614 63.100 -1.133 0.000 0.790 462 P CB 0.436 31.740 31.700 -0.660 0.000 0.951 463 N N -1.114 117.413 118.700 -0.288 0.000 3.533 463 N HA 0.260 5.000 4.740 -0.000 0.000 0.229 463 N C -1.766 173.786 175.510 0.070 0.000 1.418 463 N CA -0.571 52.447 53.050 -0.053 0.000 0.880 463 N CB 0.675 39.169 38.487 0.012 0.000 1.415 463 N HN 0.253 nan 8.380 nan 0.000 0.491 464 S N 0.345 116.062 115.700 0.028 0.000 2.489 464 S HA 0.866 5.336 4.470 -0.000 0.000 0.291 464 S C -0.748 173.864 174.600 0.020 0.000 1.151 464 S CA -0.115 58.103 58.200 0.030 0.000 1.082 464 S CB -0.452 62.748 63.200 0.001 0.000 1.019 464 S HN 0.691 nan 8.310 nan 0.000 0.492 465 c N 1.379 119.981 118.600 0.003 0.000 2.951 465 c HA 0.546 5.116 4.570 -0.000 0.000 0.331 465 c C -1.340 172.718 174.090 -0.053 0.000 1.256 465 c CA -0.882 55.432 56.329 -0.024 0.000 1.176 465 c CB -0.006 42.509 42.510 0.008 0.000 1.349 465 c HN 0.574 nan 8.230 nan 0.000 0.473 466 V N 1.844 121.705 119.914 -0.089 0.000 2.564 466 V HA 0.613 4.733 4.120 -0.000 0.000 0.259 466 V C 0.364 176.412 176.094 -0.076 0.000 0.936 466 V CA 1.058 63.297 62.300 -0.101 0.000 0.867 466 V CB 0.508 32.208 31.823 -0.206 0.000 1.076 466 V HN 1.295 nan 8.190 nan 0.000 0.476 467 T N 1.591 116.121 114.554 -0.040 0.000 2.405 467 T HA 0.856 5.206 4.350 -0.000 0.000 0.197 467 T C 0.697 175.389 174.700 -0.013 0.000 0.784 467 T CA 0.993 63.083 62.100 -0.018 0.000 1.262 467 T CB 1.182 70.045 68.868 -0.008 0.000 2.105 467 T HN 1.653 nan 8.240 nan 0.000 0.474 468 G N -0.017 108.779 108.800 -0.007 0.000 2.642 468 G HA2 0.111 4.071 3.960 -0.000 0.000 0.231 468 G HA3 0.111 4.071 3.960 -0.000 0.000 0.231 468 G C -0.336 174.559 174.900 -0.007 0.000 1.338 468 G CA 0.033 45.120 45.100 -0.021 0.000 0.883 468 G HN 1.758 nan 8.290 nan 0.000 0.570 469 V N -1.344 118.542 119.914 -0.046 0.000 3.106 469 V HA 0.539 4.658 4.120 -0.000 0.000 0.280 469 V C -1.207 174.795 176.094 -0.153 0.000 1.525 469 V CA -0.410 61.847 62.300 -0.072 0.000 0.999 469 V CB 1.662 33.505 31.823 0.034 0.000 1.186 469 V HN 1.870 nan 8.190 nan 0.000 0.448 470 Y N 4.737 124.716 120.300 -0.535 0.000 2.436 470 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 470 Y C 0.610 176.411 175.900 -0.165 0.000 1.049 470 Y CA 0.944 58.814 58.100 -0.383 0.000 1.294 470 Y CB 1.014 39.053 38.460 -0.702 0.000 1.179 470 Y HN 0.841 nan 8.280 nan 0.000 0.520 471 T N 2.816 117.267 114.554 -0.172 0.000 3.505 471 T HA 0.238 4.587 4.350 -0.000 0.000 0.308 471 T C -1.250 173.132 174.700 -0.529 0.000 0.767 471 T CA -1.056 60.993 62.100 -0.085 0.000 1.194 471 T CB -0.458 68.445 68.868 0.058 0.000 0.997 471 T HN 0.593 nan 8.240 nan 0.000 0.504 472 D N 2.379 122.301 120.400 -0.797 0.000 2.344 472 D HA 0.566 5.206 4.640 -0.000 0.000 0.244 472 D C -2.557 173.377 176.300 -0.610 0.000 1.134 472 D CA -1.818 51.345 54.000 -1.395 0.000 0.930 472 D CB 0.758 40.846 40.800 -1.186 0.000 1.175 472 D HN 0.329 nan 8.370 nan 0.000 0.437 473 P HA 0.209 nan 4.420 nan 0.000 0.306 473 P C -1.791 175.398 177.300 -0.186 0.000 1.385 473 P CA -0.718 62.207 63.100 -0.292 0.000 0.915 473 P CB 0.713 32.089 31.700 -0.541 0.000 1.013 474 Y N 5.676 125.904 120.300 -0.120 0.000 2.320 474 Y HA 0.428 4.977 4.550 -0.000 0.000 0.334 474 Y C -2.293 173.529 175.900 -0.130 0.000 1.055 474 Y CA -2.513 55.556 58.100 -0.051 0.000 1.143 474 Y CB 1.360 39.888 38.460 0.114 0.000 1.193 474 Y HN 0.272 nan 8.280 nan 0.000 0.477 475 P HA -0.006 nan 4.420 nan 0.000 0.264 475 P C -0.314 176.880 177.300 -0.175 0.000 1.229 475 P CA 0.409 63.166 63.100 -0.573 0.000 0.780 475 P CB 0.912 32.218 31.700 -0.658 0.000 0.808 476 L N 5.184 126.329 121.223 -0.130 0.000 2.433 476 L HA 0.375 4.715 4.340 -0.000 0.000 0.200 476 L C 0.311 177.162 176.870 -0.033 0.000 1.059 476 L CA 1.104 55.963 54.840 0.032 0.000 0.835 476 L CB 0.247 42.315 42.059 0.016 0.000 1.076 476 L HN 0.155 nan 8.230 nan 0.000 0.481 477 I N 0.063 120.481 120.570 -0.253 0.000 2.433 477 I HA 0.318 4.487 4.170 -0.000 0.000 0.292 477 I C -1.205 174.694 176.117 -0.363 0.000 1.001 477 I CA -0.516 60.649 61.300 -0.225 0.000 1.119 477 I CB 1.539 39.354 38.000 -0.308 0.000 1.289 477 I HN -0.116 nan 8.210 nan 0.000 0.438 478 F N 4.022 123.905 119.950 -0.111 0.000 2.579 478 F HA 0.509 5.036 4.527 -0.001 0.000 0.324 478 F C -0.150 175.629 175.800 -0.036 0.000 1.058 478 F CA -0.770 57.205 58.000 -0.041 0.000 0.944 478 F CB 1.053 40.101 39.000 0.079 0.000 1.245 478 F HN 0.191 nan 8.300 nan 0.000 0.477 479 Y N 1.157 121.595 120.300 0.231 0.000 2.298 479 Y HA 0.277 4.827 4.550 -0.001 0.000 0.329 479 Y C 1.709 177.645 175.900 0.060 0.000 1.293 479 Y CA -0.486 57.687 58.100 0.121 0.000 1.388 479 Y CB 0.749 39.269 38.460 0.100 0.000 1.309 479 Y HN 0.465 nan 8.280 nan 0.000 0.544 480 R N 0.444 121.071 120.500 0.212 0.000 2.127 480 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 480 R C 1.174 177.357 176.300 -0.196 0.000 1.134 480 R CA 1.556 57.654 56.100 -0.004 0.000 0.975 480 R CB -0.382 29.924 30.300 0.011 0.000 0.865 480 R HN 0.682 nan 8.270 nan 0.000 0.447 481 N N -0.177 118.488 118.700 -0.058 0.000 2.521 481 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 481 N C -0.160 175.366 175.510 0.026 0.000 1.146 481 N CA 0.671 53.670 53.050 -0.085 0.000 0.893 481 N CB -0.080 38.394 38.487 -0.021 0.000 0.975 481 N HN 0.297 nan 8.380 nan 0.000 0.451 482 H N -3.320 115.893 119.070 0.239 0.000 3.433 482 H HA -0.132 4.423 4.556 -0.000 0.000 0.197 482 H C -0.694 174.891 175.328 0.427 0.000 1.059 482 H CA 1.080 57.298 56.048 0.283 0.000 1.185 482 H CB -2.439 27.409 29.762 0.143 0.000 1.106 482 H HN 0.285 nan 8.280 nan 0.000 0.329 483 T N 2.517 117.378 114.554 0.512 0.000 2.884 483 T HA 0.319 4.669 4.350 -0.000 0.000 0.298 483 T C 0.860 175.805 174.700 0.408 0.000 0.998 483 T CA -0.620 61.788 62.100 0.513 0.000 1.124 483 T CB 1.234 70.392 68.868 0.482 0.000 0.931 483 T HN 0.111 nan 8.240 nan 0.000 0.531 484 L N 4.314 125.655 121.223 0.196 0.000 2.499 484 L HA 0.193 4.532 4.340 -0.000 0.000 0.273 484 L C 1.246 177.942 176.870 -0.290 0.000 1.195 484 L CA 0.682 55.266 54.840 -0.427 0.000 0.882 484 L CB 0.201 41.633 42.059 -1.046 0.000 1.133 484 L HN 0.615 nan 8.230 nan 0.000 0.483 485 R N 2.978 123.237 120.500 -0.401 0.000 2.119 485 R HA 0.382 4.722 4.340 -0.000 0.000 0.202 485 R C 0.296 176.506 176.300 -0.150 0.000 1.114 485 R CA 0.371 56.285 56.100 -0.311 0.000 1.089 485 R CB 0.302 30.299 30.300 -0.504 0.000 1.000 485 R HN 0.778 nan 8.270 nan 0.000 0.487 486 G N 0.636 109.304 108.800 -0.221 0.000 2.659 486 G HA2 0.505 4.465 3.960 -0.000 0.000 0.296 486 G HA3 0.505 4.465 3.960 -0.000 0.000 0.296 486 G C -1.053 173.707 174.900 -0.234 0.000 1.369 486 G CA -0.445 44.597 45.100 -0.097 0.000 0.937 486 G HN 0.036 nan 8.290 nan 0.000 0.485 487 V N -1.320 118.444 119.914 -0.250 0.000 3.074 487 V HA 0.903 5.022 4.120 -0.000 0.000 0.314 487 V C -1.011 175.054 176.094 -0.048 0.000 1.117 487 V CA -1.289 60.827 62.300 -0.306 0.000 1.014 487 V CB 1.848 33.245 31.823 -0.710 0.000 1.057 487 V HN 0.818 nan 8.190 nan 0.000 0.438 488 F N 0.418 120.339 119.950 -0.049 0.000 2.556 488 F HA 1.008 5.535 4.527 -0.001 0.000 0.327 488 F C 0.281 176.133 175.800 0.086 0.000 1.059 488 F CA 0.583 58.611 58.000 0.046 0.000 0.953 488 F CB 1.974 40.994 39.000 0.033 0.000 1.227 488 F HN 1.207 nan 8.300 nan 0.000 0.478 489 G N 1.106 109.004 108.800 -1.503 0.000 2.328 489 G HA2 0.429 4.388 3.960 -0.000 0.000 0.295 489 G HA3 0.429 4.388 3.960 -0.000 0.000 0.295 489 G C -1.966 172.440 174.900 -0.823 0.000 1.413 489 G CA -0.833 43.793 45.100 -0.791 0.000 0.817 489 G HN 0.635 nan 8.290 nan 0.000 0.546 490 T N 1.679 116.058 114.554 -0.291 0.000 2.833 490 T HA 0.531 4.881 4.350 -0.000 0.000 0.297 490 T C 0.587 175.266 174.700 -0.035 0.000 1.015 490 T CA -0.367 61.644 62.100 -0.148 0.000 0.963 490 T CB 0.788 69.685 68.868 0.047 0.000 0.955 490 T HN 0.767 nan 8.240 nan 0.000 0.449 491 M N 1.847 121.372 119.600 -0.126 0.000 2.267 491 M HA 0.729 5.209 4.480 -0.000 0.000 0.303 491 M C -1.183 175.170 176.300 0.087 0.000 1.164 491 M CA -0.814 54.526 55.300 0.067 0.000 1.060 491 M CB 0.512 33.093 32.600 -0.031 0.000 1.455 491 M HN 0.167 nan 8.290 nan 0.000 0.483 492 L N 1.937 123.229 121.223 0.115 0.000 2.277 492 L HA 0.315 4.654 4.340 -0.000 0.000 0.284 492 L C -0.641 176.280 176.870 0.084 0.000 1.028 492 L CA 0.270 55.169 54.840 0.098 0.000 0.835 492 L CB 0.684 42.806 42.059 0.104 0.000 1.215 492 L HN 0.643 nan 8.230 nan 0.000 0.425 493 D N 2.188 122.631 120.400 0.071 0.000 2.455 493 D HA 0.307 4.947 4.640 -0.000 0.000 0.234 493 D C -0.219 176.114 176.300 0.054 0.000 1.224 493 D CA 0.538 54.575 54.000 0.061 0.000 0.999 493 D CB 0.386 41.214 40.800 0.048 0.000 1.072 493 D HN 0.421 nan 8.370 nan 0.000 0.514 494 S N 1.848 117.581 115.700 0.055 0.000 2.595 494 S HA 0.167 4.637 4.470 -0.000 0.000 0.270 494 S C 0.513 175.139 174.600 0.044 0.000 1.145 494 S CA -0.588 57.641 58.200 0.047 0.000 0.825 494 S CB 1.131 64.361 63.200 0.051 0.000 1.107 494 S HN 0.133 nan 8.310 nan 0.000 0.461 495 E N 0.968 121.191 120.200 0.038 0.000 2.075 495 E HA 0.084 4.433 4.350 -0.000 0.000 0.190 495 E C 1.183 177.802 176.600 0.032 0.000 0.969 495 E CA 1.125 57.545 56.400 0.033 0.000 0.815 495 E CB 0.030 29.747 29.700 0.030 0.000 0.776 495 E HN 0.666 nan 8.360 nan 0.000 0.457 496 Q N -0.746 119.074 119.800 0.035 0.000 2.404 496 Q HA 0.296 4.636 4.340 -0.000 0.000 0.262 496 Q C 0.198 176.223 176.000 0.042 0.000 0.846 496 Q CA 0.013 55.836 55.803 0.035 0.000 0.978 496 Q CB 1.248 30.004 28.738 0.030 0.000 1.156 496 Q HN -0.004 nan 8.270 nan 0.000 0.548 497 A N 1.123 123.971 122.820 0.046 0.000 2.304 497 A HA 0.428 4.747 4.320 -0.000 0.000 0.301 497 A C -0.418 177.208 177.584 0.070 0.000 1.132 497 A CA -0.411 51.660 52.037 0.056 0.000 0.819 497 A CB 0.458 19.488 19.000 0.051 0.000 1.094 497 A HN 0.158 nan 8.150 nan 0.000 0.492 498 R N 1.439 121.992 120.500 0.089 0.000 2.878 498 R HA 0.326 4.665 4.340 -0.000 0.000 0.239 498 R C -1.179 175.188 176.300 0.111 0.000 1.515 498 R CA 0.345 56.512 56.100 0.111 0.000 1.210 498 R CB -0.607 29.780 30.300 0.145 0.000 1.209 498 R HN 0.545 nan 8.270 nan 0.000 0.610 499 L N 1.687 122.964 121.223 0.091 0.000 2.409 499 L HA 0.364 4.704 4.340 -0.000 0.000 0.262 499 L C -0.465 176.453 176.870 0.079 0.000 0.992 499 L CA -1.204 53.685 54.840 0.083 0.000 0.817 499 L CB 2.089 44.186 42.059 0.064 0.000 1.350 499 L HN 0.564 nan 8.230 nan 0.000 0.411 500 N N 0.392 119.139 118.700 0.078 0.000 2.471 500 N HA -0.104 4.636 4.740 -0.000 0.000 0.286 500 N C -2.722 172.838 175.510 0.084 0.000 1.327 500 N CA -0.099 52.996 53.050 0.075 0.000 0.657 500 N CB -0.915 37.608 38.487 0.059 0.000 0.901 500 N HN 0.308 nan 8.380 nan 0.000 0.531 501 P HA 0.416 nan 4.420 nan 0.000 0.280 501 P C -0.837 176.531 177.300 0.113 0.000 1.244 501 P CA -0.144 63.022 63.100 0.109 0.000 0.784 501 P CB 1.075 32.849 31.700 0.123 0.000 0.913 502 A N 2.196 125.065 122.820 0.081 0.000 2.402 502 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 502 A C -0.512 177.073 177.584 0.002 0.000 1.051 502 A CA -0.387 51.677 52.037 0.045 0.000 0.716 502 A CB 0.956 19.958 19.000 0.003 0.000 1.223 502 A HN 0.355 nan 8.150 nan 0.000 0.425 503 S N 0.666 116.384 115.700 0.029 0.000 2.508 503 S HA 0.872 5.341 4.470 -0.000 0.000 0.284 503 S C 0.181 174.708 174.600 -0.122 0.000 1.192 503 S CA 0.177 58.370 58.200 -0.012 0.000 1.070 503 S CB 1.467 64.845 63.200 0.297 0.000 1.004 503 S HN 1.860 nan 8.310 nan 0.000 0.493 504 A N 1.920 124.544 122.820 -0.327 0.000 2.566 504 A HA 0.671 4.991 4.320 -0.000 0.000 0.290 504 A C -1.581 175.738 177.584 -0.443 0.000 1.071 504 A CA -0.691 51.106 52.037 -0.401 0.000 0.658 504 A CB 0.672 19.223 19.000 -0.748 0.000 1.285 504 A HN 0.572 nan 8.150 nan 0.000 0.427 505 V N 1.142 120.863 119.914 -0.321 0.000 2.370 505 V HA 0.600 4.720 4.120 -0.000 0.000 0.279 505 V C -0.995 174.927 176.094 -0.288 0.000 1.029 505 V CA -0.003 62.235 62.300 -0.104 0.000 0.870 505 V CB 0.174 32.036 31.823 0.065 0.000 0.984 505 V HN 0.586 nan 8.190 nan 0.000 0.451 506 F N 3.054 122.921 119.950 -0.139 0.000 2.556 506 F HA 0.736 5.263 4.527 -0.000 0.000 0.327 506 F C 0.228 176.057 175.800 0.049 0.000 1.059 506 F CA -1.081 56.878 58.000 -0.068 0.000 0.953 506 F CB 1.655 40.602 39.000 -0.089 0.000 1.227 506 F HN 0.651 nan 8.300 nan 0.000 0.478 507 D N -1.942 118.685 120.400 0.379 0.000 2.687 507 D HA 0.284 4.924 4.640 -0.000 0.000 0.264 507 D C 0.778 177.304 176.300 0.377 0.000 1.091 507 D CA -0.324 53.889 54.000 0.354 0.000 1.123 507 D CB 0.412 41.291 40.800 0.131 0.000 1.407 507 D HN 0.360 nan 8.370 nan 0.000 0.591 508 S N -1.350 114.401 115.700 0.086 0.000 2.407 508 S HA -0.254 4.215 4.470 -0.000 0.000 0.235 508 S C 1.607 176.152 174.600 -0.092 0.000 1.036 508 S CA 2.238 60.366 58.200 -0.120 0.000 1.013 508 S CB -1.227 61.880 63.200 -0.155 0.000 0.820 508 S HN 0.834 nan 8.310 nan 0.000 0.476 509 T N -2.367 112.122 114.554 -0.109 0.000 2.954 509 T HA 0.392 4.742 4.350 -0.000 0.000 0.252 509 T C 0.654 175.348 174.700 -0.010 0.000 0.983 509 T CA 0.314 62.299 62.100 -0.191 0.000 0.941 509 T CB 0.180 68.686 68.868 -0.604 0.000 1.141 509 T HN 0.612 nan 8.240 nan 0.000 0.500 510 S N 0.155 115.885 115.700 0.049 0.000 2.851 510 S HA 0.776 5.245 4.470 -0.000 0.000 0.317 510 S C -0.961 173.677 174.600 0.064 0.000 1.144 510 S CA -1.149 57.088 58.200 0.062 0.000 0.862 510 S CB 2.385 65.589 63.200 0.007 0.000 1.259 510 S HN 0.509 nan 8.310 nan 0.000 0.564 511 R N 0.266 120.727 120.500 -0.065 0.000 2.750 511 R HA 0.640 4.979 4.340 -0.000 0.000 0.281 511 R C -0.071 176.068 176.300 -0.269 0.000 0.972 511 R CA -0.403 55.504 56.100 -0.321 0.000 0.912 511 R CB 1.949 32.031 30.300 -0.364 0.000 1.187 511 R HN 0.974 nan 8.270 nan 0.000 0.464 512 S N 2.385 117.878 115.700 -0.345 0.000 2.671 512 S HA 0.298 4.768 4.470 -0.000 0.000 0.272 512 S C 0.235 174.726 174.600 -0.181 0.000 1.174 512 S CA -0.810 57.281 58.200 -0.182 0.000 1.004 512 S CB 0.813 63.964 63.200 -0.082 0.000 1.077 512 S HN 0.731 nan 8.310 nan 0.000 0.553 513 R N 0.094 120.521 120.500 -0.121 0.000 2.811 513 R HA 0.282 4.622 4.340 -0.000 0.000 0.265 513 R C 0.121 176.362 176.300 -0.098 0.000 1.026 513 R CA 0.197 56.219 56.100 -0.129 0.000 1.142 513 R CB -0.167 30.017 30.300 -0.193 0.000 1.027 513 R HN 0.758 nan 8.270 nan 0.000 0.465 514 I N -1.647 118.860 120.570 -0.105 0.000 3.170 514 I HA 0.525 4.695 4.170 -0.000 0.000 0.312 514 I C -1.011 175.047 176.117 -0.098 0.000 1.085 514 I CA -0.917 60.317 61.300 -0.111 0.000 0.999 514 I CB 2.665 40.587 38.000 -0.129 0.000 1.233 514 I HN 0.380 nan 8.210 nan 0.000 0.467 515 T N 2.261 116.735 114.554 -0.134 0.000 2.847 515 T HA 0.481 4.830 4.350 -0.000 0.000 0.291 515 T C -0.358 174.238 174.700 -0.174 0.000 0.998 515 T CA -0.560 61.387 62.100 -0.256 0.000 0.967 515 T CB 1.004 69.558 68.868 -0.523 0.000 0.954 515 T HN 0.525 nan 8.240 nan 0.000 0.441 516 R N 1.755 122.208 120.500 -0.079 0.000 2.500 516 R HA 0.525 4.865 4.340 -0.000 0.000 0.277 516 R C 0.995 177.440 176.300 0.242 0.000 1.026 516 R CA -0.712 55.431 56.100 0.071 0.000 1.058 516 R CB 0.990 31.317 30.300 0.046 0.000 1.078 516 R HN 0.332 nan 8.270 nan 0.000 0.509 517 V N 0.106 120.202 119.914 0.304 0.000 2.346 517 V HA -0.066 4.053 4.120 -0.000 0.000 0.244 517 V C 0.697 176.903 176.094 0.186 0.000 1.037 517 V CA 1.428 63.922 62.300 0.323 0.000 1.029 517 V CB 0.297 32.224 31.823 0.174 0.000 0.663 517 V HN 0.735 nan 8.190 nan 0.000 0.454 518 S N -1.015 114.759 115.700 0.124 0.000 2.548 518 S HA 0.304 4.773 4.470 -0.000 0.000 0.276 518 S C 0.411 175.048 174.600 0.061 0.000 1.129 518 S CA 0.002 58.251 58.200 0.082 0.000 0.931 518 S CB 1.923 65.160 63.200 0.062 0.000 1.068 518 S HN 0.409 nan 8.310 nan 0.000 0.480 519 S N 2.418 118.145 115.700 0.045 0.000 2.768 519 S HA 0.333 4.802 4.470 -0.000 0.000 0.246 519 S C 0.252 174.868 174.600 0.027 0.000 1.006 519 S CA -0.335 57.883 58.200 0.031 0.000 1.075 519 S CB -0.312 62.900 63.200 0.020 0.000 0.786 519 S HN 0.505 nan 8.310 nan 0.000 0.468 520 S N 0.957 116.676 115.700 0.032 0.000 2.547 520 S HA 0.519 4.989 4.470 -0.000 0.000 0.281 520 S C -0.247 174.371 174.600 0.031 0.000 1.118 520 S CA -0.538 57.678 58.200 0.027 0.000 0.947 520 S CB 1.742 64.956 63.200 0.024 0.000 1.053 520 S HN 0.443 nan 8.310 nan 0.000 0.482 521 S N 3.429 119.145 115.700 0.027 0.000 3.225 521 S HA 0.119 4.589 4.470 -0.000 0.000 0.378 521 S C -0.155 174.465 174.600 0.034 0.000 1.190 521 S CA 0.511 58.730 58.200 0.031 0.000 1.104 521 S CB -0.757 62.458 63.200 0.025 0.000 0.795 521 S HN 0.690 nan 8.310 nan 0.000 0.517 522 T N 6.059 120.640 114.554 0.045 0.000 2.876 522 T HA 0.359 4.708 4.350 -0.000 0.000 0.289 522 T C -0.424 174.316 174.700 0.066 0.000 1.014 522 T CA -0.836 61.294 62.100 0.050 0.000 0.986 522 T CB 1.468 70.371 68.868 0.057 0.000 1.021 522 T HN 0.670 nan 8.240 nan 0.000 0.458 523 K N 1.664 122.102 120.400 0.063 0.000 2.205 523 K HA 0.712 5.031 4.320 -0.000 0.000 0.279 523 K C -0.637 176.066 176.600 0.173 0.000 1.027 523 K CA -0.347 55.998 56.287 0.096 0.000 0.932 523 K CB 0.505 33.032 32.500 0.045 0.000 1.032 523 K HN 0.783 nan 8.250 nan 0.000 0.466 524 A N 2.467 125.431 122.820 0.239 0.000 2.515 524 A HA 0.796 5.116 4.320 -0.000 0.000 0.299 524 A C -1.550 176.181 177.584 0.246 0.000 1.179 524 A CA -0.212 52.003 52.037 0.296 0.000 0.656 524 A CB 0.946 20.054 19.000 0.180 0.000 1.306 524 A HN 0.834 nan 8.150 nan 0.000 0.459 525 A N -1.416 121.473 122.820 0.114 0.000 3.421 525 A HA 0.721 5.040 4.320 -0.000 0.000 0.174 525 A C -1.099 176.625 177.584 0.233 0.000 0.804 525 A CA -0.333 51.762 52.037 0.097 0.000 1.121 525 A CB -0.523 18.341 19.000 -0.226 0.000 1.911 525 A HN 1.103 nan 8.150 nan 0.000 0.759 526 Y N 1.707 121.980 120.300 -0.045 0.000 2.683 526 Y HA 0.394 4.944 4.550 -0.001 0.000 0.340 526 Y C 1.169 177.123 175.900 0.090 0.000 1.245 526 Y CA 0.677 58.820 58.100 0.071 0.000 1.485 526 Y CB -0.061 38.410 38.460 0.019 0.000 1.328 526 Y HN 0.656 nan 8.280 nan 0.000 0.603 527 T N -1.015 113.738 114.554 0.331 0.000 2.952 527 T HA 0.529 4.879 4.350 -0.000 0.000 0.305 527 T C -0.729 174.158 174.700 0.311 0.000 1.064 527 T CA -0.907 61.337 62.100 0.240 0.000 1.008 527 T CB 1.806 70.778 68.868 0.172 0.000 1.078 527 T HN 0.640 nan 8.240 nan 0.000 0.459 528 T N 1.789 116.497 114.554 0.257 0.000 2.841 528 T HA 0.677 5.026 4.350 -0.000 0.000 0.285 528 T C -0.838 173.980 174.700 0.198 0.000 0.991 528 T CA -0.379 61.905 62.100 0.306 0.000 0.966 528 T CB 1.168 70.234 68.868 0.329 0.000 0.962 528 T HN 0.769 nan 8.240 nan 0.000 0.438 529 S N 2.842 118.670 115.700 0.213 0.000 2.532 529 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 529 S C -0.746 173.950 174.600 0.160 0.000 1.083 529 S CA -0.702 57.622 58.200 0.207 0.000 1.025 529 S CB 1.967 65.377 63.200 0.350 0.000 1.056 529 S HN 0.816 nan 8.310 nan 0.000 0.494 530 T N 1.396 115.922 114.554 -0.048 0.000 3.032 530 T HA 0.480 4.830 4.350 -0.000 0.000 0.312 530 T C -0.942 173.481 174.700 -0.463 0.000 1.078 530 T CA -0.427 61.425 62.100 -0.413 0.000 1.028 530 T CB 0.666 69.551 68.868 0.027 0.000 1.091 530 T HN 0.696 nan 8.240 nan 0.000 0.457 531 c N 3.336 121.321 118.600 -1.025 0.000 2.529 531 c HA 1.004 5.573 4.570 -0.000 0.000 0.329 531 c C -0.707 173.377 174.090 -0.011 0.000 1.194 531 c CA -0.930 55.169 56.329 -0.384 0.000 1.779 531 c CB 0.089 42.439 42.510 -0.267 0.000 2.322 531 c HN 0.939 nan 8.230 nan 0.000 0.500 532 F N -0.509 119.405 119.950 -0.060 0.000 2.745 532 F HA 0.791 5.318 4.527 -0.001 0.000 0.316 532 F C -0.980 174.874 175.800 0.090 0.000 1.155 532 F CA -1.239 56.778 58.000 0.028 0.000 0.937 532 F CB 1.187 40.179 39.000 -0.013 0.000 1.361 532 F HN 0.492 nan 8.300 nan 0.000 0.472 533 K N 0.557 121.113 120.400 0.259 0.000 2.435 533 K HA 0.786 5.106 4.320 -0.000 0.000 0.251 533 K C -2.133 174.636 176.600 0.281 0.000 0.954 533 K CA -0.943 55.434 56.287 0.150 0.000 0.820 533 K CB 2.652 35.190 32.500 0.063 0.000 1.292 533 K HN 0.667 nan 8.250 nan 0.000 0.436 534 V N 4.759 124.771 119.914 0.165 0.000 2.293 534 V HA 0.063 4.183 4.120 -0.000 0.000 0.275 534 V C 1.136 177.190 176.094 -0.067 0.000 1.021 534 V CA -0.541 61.739 62.300 -0.034 0.000 0.815 534 V CB 0.903 32.676 31.823 -0.084 0.000 1.025 534 V HN 0.758 nan 8.190 nan 0.000 0.448 535 V N 3.213 123.088 119.914 -0.065 0.000 2.759 535 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 535 V C 2.292 178.346 176.094 -0.066 0.000 1.080 535 V CA 1.895 64.168 62.300 -0.045 0.000 1.101 535 V CB -0.415 31.398 31.823 -0.017 0.000 0.698 535 V HN 0.715 nan 8.190 nan 0.000 0.477 536 K N 2.684 123.016 120.400 -0.113 0.000 2.063 536 K HA -0.130 4.189 4.320 -0.000 0.000 0.208 536 K C 1.797 178.357 176.600 -0.067 0.000 1.048 536 K CA 2.527 58.757 56.287 -0.095 0.000 0.928 536 K CB -1.061 31.358 32.500 -0.135 0.000 0.713 536 K HN 0.767 nan 8.250 nan 0.000 0.442 537 T N -2.498 112.015 114.554 -0.067 0.000 3.174 537 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 537 T C 0.022 174.697 174.700 -0.041 0.000 1.017 537 T CA 0.072 62.149 62.100 -0.040 0.000 0.899 537 T CB -0.706 68.152 68.868 -0.017 0.000 1.077 537 T HN 0.335 nan 8.240 nan 0.000 0.552 538 N N 1.930 120.603 118.700 -0.045 0.000 2.700 538 N HA -0.208 4.532 4.740 -0.000 0.000 0.265 538 N C -1.005 174.460 175.510 -0.075 0.000 0.975 538 N CA 0.832 53.854 53.050 -0.046 0.000 0.800 538 N CB -1.066 37.399 38.487 -0.036 0.000 0.908 538 N HN 0.664 nan 8.380 nan 0.000 0.551 539 K N 0.805 121.149 120.400 -0.092 0.000 2.397 539 K HA 0.335 4.654 4.320 -0.000 0.000 0.253 539 K C -0.803 175.611 176.600 -0.309 0.000 0.932 539 K CA -0.740 55.410 56.287 -0.227 0.000 0.795 539 K CB 1.530 33.873 32.500 -0.261 0.000 1.159 539 K HN 0.082 nan 8.250 nan 0.000 0.424 540 T N 2.808 117.109 114.554 -0.421 0.000 2.767 540 T HA 0.395 4.744 4.350 -0.000 0.000 0.288 540 T C -0.837 173.446 174.700 -0.694 0.000 0.963 540 T CA -0.186 61.666 62.100 -0.414 0.000 1.019 540 T CB 0.169 68.868 68.868 -0.281 0.000 0.923 540 T HN 0.279 nan 8.240 nan 0.000 0.468 541 Y N 0.072 119.986 120.300 -0.642 0.000 2.630 541 Y HA 0.641 5.190 4.550 -0.001 0.000 0.337 541 Y C 0.044 175.416 175.900 -0.880 0.000 1.051 541 Y CA -1.123 56.523 58.100 -0.758 0.000 1.121 541 Y CB 1.637 39.579 38.460 -0.864 0.000 1.299 541 Y HN 0.526 nan 8.280 nan 0.000 0.498 542 c N 2.357 120.665 118.600 -0.487 0.000 2.516 542 c HA 0.481 5.050 4.570 -0.000 0.000 0.338 542 c C -0.956 173.022 174.090 -0.188 0.000 1.132 542 c CA -0.855 55.191 56.329 -0.472 0.000 1.310 542 c CB 0.564 42.465 42.510 -1.015 0.000 1.898 542 c HN 0.638 nan 8.230 nan 0.000 0.452 543 L N 3.307 124.549 121.223 0.032 0.000 2.326 543 L HA 0.715 5.054 4.340 -0.000 0.000 0.278 543 L C 0.120 176.987 176.870 -0.005 0.000 1.092 543 L CA 0.897 55.752 54.840 0.025 0.000 0.810 543 L CB 1.329 43.381 42.059 -0.011 0.000 1.153 543 L HN 0.635 nan 8.230 nan 0.000 0.439 544 S N 5.863 121.571 115.700 0.013 0.000 2.745 544 S HA 0.545 5.015 4.470 -0.000 0.000 0.283 544 S C -0.505 174.079 174.600 -0.026 0.000 1.170 544 S CA -0.584 57.670 58.200 0.090 0.000 1.119 544 S CB 0.012 63.381 63.200 0.282 0.000 1.035 544 S HN 0.582 nan 8.310 nan 0.000 0.483 545 I N 4.238 124.771 120.570 -0.061 0.000 2.363 545 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 545 I C 0.469 176.588 176.117 0.003 0.000 1.075 545 I CA -0.135 61.109 61.300 -0.093 0.000 1.333 545 I CB 0.707 38.653 38.000 -0.090 0.000 1.415 545 I HN 0.607 nan 8.210 nan 0.000 0.502 546 A N 6.028 128.830 122.820 -0.030 0.000 2.386 546 A HA 0.514 4.833 4.320 -0.000 0.000 0.311 546 A C -0.442 177.139 177.584 -0.004 0.000 1.068 546 A CA -0.692 51.354 52.037 0.016 0.000 0.743 546 A CB 0.971 19.982 19.000 0.018 0.000 1.258 546 A HN 0.695 nan 8.150 nan 0.000 0.429 547 E N 2.332 122.532 120.200 0.000 0.000 1.941 547 E HA 0.243 4.592 4.350 -0.000 0.000 0.275 547 E C -0.533 176.139 176.600 0.120 0.000 1.113 547 E CA -0.195 56.173 56.400 -0.054 0.000 0.878 547 E CB 0.388 29.873 29.700 -0.358 0.000 1.070 547 E HN 0.426 nan 8.360 nan 0.000 0.399 548 I N 2.317 122.989 120.570 0.170 0.000 2.440 548 I HA 0.049 4.219 4.170 -0.000 0.000 0.294 548 I C 1.144 177.420 176.117 0.266 0.000 0.995 548 I CA -0.571 60.847 61.300 0.197 0.000 1.306 548 I CB 1.146 39.188 38.000 0.069 0.000 1.407 548 I HN 0.361 nan 8.210 nan 0.000 0.501 549 S N 5.168 120.963 115.700 0.159 0.000 2.563 549 S HA 0.126 4.596 4.470 -0.000 0.000 0.284 549 S C -0.103 174.457 174.600 -0.067 0.000 1.331 549 S CA -0.146 57.996 58.200 -0.098 0.000 1.047 549 S CB 1.133 64.269 63.200 -0.108 0.000 0.859 549 S HN 0.727 nan 8.310 nan 0.000 0.514 550 N N -0.314 118.309 118.700 -0.129 0.000 3.201 550 N HA 0.743 5.483 4.740 -0.000 0.000 0.344 550 N C -1.139 174.332 175.510 -0.066 0.000 1.465 550 N CA 0.005 53.022 53.050 -0.054 0.000 0.731 550 N CB 2.034 40.511 38.487 -0.015 0.000 1.677 550 N HN 1.025 nan 8.380 nan 0.000 0.631 551 T N -2.132 112.405 114.554 -0.029 0.000 2.853 551 T HA 0.447 4.796 4.350 -0.000 0.000 0.311 551 T C 0.648 175.310 174.700 -0.065 0.000 1.307 551 T CA -0.182 61.885 62.100 -0.054 0.000 1.019 551 T CB 0.978 69.820 68.868 -0.044 0.000 1.264 551 T HN 0.488 nan 8.240 nan 0.000 0.497 552 L N -1.447 119.675 121.223 -0.168 0.000 4.749 552 L HA -0.234 4.106 4.340 -0.000 0.000 0.383 552 L C 0.037 176.553 176.870 -0.590 0.000 0.807 552 L CA 1.834 56.433 54.840 -0.401 0.000 2.464 552 L CB -1.265 40.511 42.059 -0.471 0.000 0.940 552 L HN 0.774 nan 8.230 nan 0.000 0.659 553 F N 0.848 120.772 119.950 -0.044 0.000 2.449 553 F HA 0.579 5.106 4.527 -0.001 0.000 0.344 553 F C 0.940 176.710 175.800 -0.051 0.000 1.180 553 F CA 0.111 58.087 58.000 -0.041 0.000 1.209 553 F CB 1.039 40.018 39.000 -0.036 0.000 1.440 553 F HN 0.263 nan 8.300 nan 0.000 0.526 554 G N 1.022 109.852 108.800 0.049 0.000 2.710 554 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.668 554 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.668 554 G C 0.346 175.204 174.900 -0.071 0.000 1.320 554 G CA -0.255 44.848 45.100 0.006 0.000 0.860 554 G HN 0.462 nan 8.290 nan 0.000 0.538 555 E N -1.321 118.811 120.200 -0.113 0.000 2.190 555 E HA 0.292 4.642 4.350 -0.000 0.000 0.191 555 E C 0.048 176.295 176.600 -0.588 0.000 0.978 555 E CA 0.468 56.673 56.400 -0.325 0.000 0.839 555 E CB 0.159 29.681 29.700 -0.296 0.000 0.787 555 E HN 0.313 nan 8.360 nan 0.000 0.473 556 F N -0.050 119.874 119.950 -0.045 0.000 2.599 556 F HA 0.384 4.911 4.527 -0.000 0.000 0.311 556 F C -0.747 175.011 175.800 -0.070 0.000 1.076 556 F CA -1.031 56.935 58.000 -0.057 0.000 0.937 556 F CB 1.693 40.645 39.000 -0.081 0.000 1.282 556 F HN -0.228 nan 8.300 nan 0.000 0.460 557 R N 2.141 122.738 120.500 0.162 0.000 2.422 557 R HA 0.635 4.975 4.340 -0.000 0.000 0.307 557 R C -1.596 174.710 176.300 0.009 0.000 1.004 557 R CA -0.499 55.624 56.100 0.039 0.000 0.882 557 R CB 0.835 31.140 30.300 0.007 0.000 1.164 557 R HN 0.613 nan 8.270 nan 0.000 0.489 558 I N 3.910 124.455 120.570 -0.041 0.000 2.460 558 I HA 0.023 4.192 4.170 -0.000 0.000 0.297 558 I C 0.081 176.116 176.117 -0.136 0.000 1.139 558 I CA -0.392 60.870 61.300 -0.062 0.000 1.340 558 I CB 0.944 38.937 38.000 -0.011 0.000 1.444 558 I HN 0.445 nan 8.210 nan 0.000 0.557 559 V N 9.756 129.580 119.914 -0.149 0.000 2.427 559 V HA 0.466 4.585 4.120 -0.000 0.000 0.286 559 V C -2.092 173.829 176.094 -0.288 0.000 1.034 559 V CA -2.018 60.144 62.300 -0.230 0.000 0.893 559 V CB 1.903 33.614 31.823 -0.188 0.000 0.982 559 V HN 0.476 nan 8.190 nan 0.000 0.452 560 P HA 0.240 nan 4.420 nan 0.000 0.266 560 P C -0.343 176.877 177.300 -0.133 0.000 1.586 560 P CA -0.134 62.730 63.100 -0.395 0.000 1.088 560 P CB 0.362 31.596 31.700 -0.775 0.000 1.584 561 L N 3.773 124.891 121.223 -0.175 0.000 2.452 561 L HA 0.341 4.680 4.340 -0.000 0.000 0.267 561 L C 0.688 177.541 176.870 -0.028 0.000 1.188 561 L CA -0.393 54.312 54.840 -0.226 0.000 0.821 561 L CB 0.252 42.034 42.059 -0.461 0.000 1.102 561 L HN 0.267 nan 8.230 nan 0.000 0.470 562 L N 3.171 124.429 121.223 0.057 0.000 2.464 562 L HA 0.712 5.052 4.340 -0.000 0.000 0.266 562 L C -0.785 176.223 176.870 0.230 0.000 0.965 562 L CA -0.387 54.480 54.840 0.047 0.000 0.833 562 L CB 2.061 43.962 42.059 -0.262 0.000 1.296 562 L HN 0.359 nan 8.230 nan 0.000 0.405 563 V N 1.102 121.091 119.914 0.125 0.000 3.130 563 V HA 0.771 4.890 4.120 -0.000 0.000 0.310 563 V C -1.069 174.986 176.094 -0.066 0.000 1.158 563 V CA -0.657 61.675 62.300 0.054 0.000 1.029 563 V CB 1.894 33.701 31.823 -0.027 0.000 1.057 563 V HN 0.961 nan 8.190 nan 0.000 0.436 564 E N 2.230 122.330 120.200 -0.167 0.000 2.199 564 E HA 0.525 4.875 4.350 -0.000 0.000 0.269 564 E C -1.185 175.167 176.600 -0.414 0.000 0.899 564 E CA -0.980 55.176 56.400 -0.407 0.000 0.772 564 E CB 1.847 31.261 29.700 -0.476 0.000 1.155 564 E HN 0.713 nan 8.360 nan 0.000 0.408 565 I N 5.433 125.734 120.570 -0.448 0.000 2.416 565 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 565 I C 0.222 176.133 176.117 -0.343 0.000 1.051 565 I CA -0.078 61.005 61.300 -0.362 0.000 1.375 565 I CB -0.100 37.728 38.000 -0.288 0.000 1.407 565 I HN 0.610 nan 8.210 nan 0.000 0.516 566 L N 5.636 126.574 121.223 -0.475 0.000 2.235 566 L HA 0.647 4.987 4.340 -0.000 0.000 0.260 566 L C -0.087 176.595 176.870 -0.314 0.000 1.025 566 L CA -1.031 53.514 54.840 -0.493 0.000 0.836 566 L CB 1.731 43.291 42.059 -0.831 0.000 1.395 566 L HN 0.424 nan 8.230 nan 0.000 0.443 567 K N -0.098 120.244 120.400 -0.097 0.000 2.422 567 K HA 0.347 4.667 4.320 -0.000 0.000 0.251 567 K C 0.171 176.915 176.600 0.239 0.000 0.933 567 K CA -0.693 55.584 56.287 -0.017 0.000 0.798 567 K CB 1.845 34.194 32.500 -0.250 0.000 1.238 567 K HN 0.471 nan 8.250 nan 0.000 0.428 568 N N 1.230 119.998 118.700 0.114 0.000 2.094 568 N HA -0.161 4.579 4.740 -0.000 0.000 0.191 568 N C -0.240 175.249 175.510 -0.035 0.000 1.023 568 N CA 1.613 54.636 53.050 -0.045 0.000 0.857 568 N CB 0.088 38.479 38.487 -0.159 0.000 1.013 568 N HN 0.569 nan 8.380 nan 0.000 0.426 569 D N -2.027 118.334 120.400 -0.065 0.000 2.989 569 D HA 0.664 5.303 4.640 -0.000 0.000 0.284 569 D C 0.355 176.613 176.300 -0.069 0.000 1.212 569 D CA -0.372 53.592 54.000 -0.059 0.000 1.055 569 D CB 1.440 42.199 40.800 -0.068 0.000 1.351 569 D HN 0.178 nan 8.370 nan 0.000 0.611 570 G N 0.000 108.765 108.800 -0.058 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