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 2y0m_1_A DATA FIRST_RESID 177 DATA SEQUENCE KYVDKIHIGN YEIDAWYFSP FPEDYGKQPK LWLCEYCLKY MKYEKSYRFH DATA SEQUENCE LGQCQWRQPP GKEIYRKSNI SVYEVDGKDH KIYCQNLCLL AKLFLDHXTL DATA SEQUENCE YFDVEPFVFY ILTEVDRQGA HIVGYFSKEK ESPDGNNVAX ILTLPPYQRR DATA SEQUENCE GYGKFLIAFS YELSKLESTV GSPEKPLSDL GKLSYRSYWS WVLLEILRDF DATA SEQUENCE RGTLSIKDLS QMTSITQNDI ISTLQSLNMV KYWKGQHVIX VTPKLVEEHL DATA SEQUENCE KSAQYKKPPI TVDSVCLKWA PPK 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 177 K HA 0.000 nan 4.320 nan 0.000 0.191 177 K C 0.000 176.676 176.600 0.126 0.000 0.988 177 K CA 0.000 56.440 56.287 0.256 0.000 0.838 177 K CB 0.000 32.574 32.500 0.123 0.000 1.064 178 Y N 1.247 121.645 120.300 0.164 0.000 2.594 178 Y HA 0.156 4.712 4.550 0.009 0.000 0.283 178 Y C 0.666 176.560 175.900 -0.010 0.000 1.140 178 Y CA 0.288 58.433 58.100 0.074 0.000 1.261 178 Y CB 0.989 39.512 38.460 0.105 0.000 1.358 178 Y HN 0.311 nan 8.280 nan 0.000 0.513 179 V N 2.821 122.796 119.914 0.101 0.000 2.368 179 V HA 0.198 4.323 4.120 0.009 0.000 0.266 179 V C -0.465 175.583 176.094 -0.076 0.000 1.045 179 V CA -0.050 62.216 62.300 -0.057 0.000 0.899 179 V CB 0.465 32.172 31.823 -0.193 0.000 1.006 179 V HN 0.498 nan 8.190 nan 0.000 0.470 180 D N 4.323 124.676 120.400 -0.079 0.000 2.469 180 D HA 0.227 4.872 4.640 0.009 0.000 0.215 180 D C 0.161 176.416 176.300 -0.074 0.000 1.154 180 D CA -0.029 53.933 54.000 -0.064 0.000 0.832 180 D CB 0.275 41.047 40.800 -0.045 0.000 1.008 180 D HN 0.492 nan 8.370 nan 0.000 0.506 181 K N 0.512 120.838 120.400 -0.122 0.000 2.543 181 K HA 0.517 4.842 4.320 0.009 0.000 0.255 181 K C -1.589 174.879 176.600 -0.219 0.000 0.934 181 K CA -0.832 55.375 56.287 -0.133 0.000 0.810 181 K CB 2.049 34.470 32.500 -0.133 0.000 1.315 181 K HN 0.127 nan 8.250 nan 0.000 0.433 182 I N -0.787 119.669 120.570 -0.192 0.000 2.785 182 I HA 0.527 4.702 4.170 0.009 0.000 0.302 182 I C -1.098 174.862 176.117 -0.262 0.000 1.069 182 I CA -0.908 60.236 61.300 -0.261 0.000 1.045 182 I CB 2.089 39.987 38.000 -0.170 0.000 1.236 182 I HN 0.615 nan 8.210 nan 0.000 0.429 183 H N 4.759 123.515 119.070 -0.523 0.000 2.638 183 H HA 0.696 5.257 4.556 0.008 0.000 0.317 183 H C -1.569 173.602 175.328 -0.262 0.000 1.006 183 H CA -0.536 55.228 56.048 -0.472 0.000 1.222 183 H CB 1.453 30.688 29.762 -0.878 0.000 1.419 183 H HN 0.756 nan 8.280 nan 0.000 0.489 184 I N 6.121 126.511 120.570 -0.299 0.000 2.478 184 I HA 0.476 4.651 4.170 0.009 0.000 0.287 184 I C 0.645 176.740 176.117 -0.037 0.000 1.042 184 I CA 0.469 61.737 61.300 -0.054 0.000 1.067 184 I CB 0.569 38.577 38.000 0.013 0.000 1.233 184 I HN 0.911 nan 8.210 nan 0.000 0.431 185 G N 6.653 115.518 108.800 0.107 0.000 2.596 185 G HA2 -0.356 3.609 3.960 0.009 0.000 0.304 185 G HA3 -0.356 3.609 3.960 0.009 0.000 0.304 185 G C 0.438 175.331 174.900 -0.011 0.000 1.189 185 G CA 0.639 45.794 45.100 0.091 0.000 0.986 185 G HN 0.658 nan 8.290 nan 0.000 0.548 186 N N 0.443 119.030 118.700 -0.188 0.000 2.203 186 N HA 0.239 4.985 4.740 0.009 0.000 0.207 186 N C -0.425 174.814 175.510 -0.452 0.000 1.130 186 N CA 0.176 53.067 53.050 -0.264 0.000 0.861 186 N CB 0.413 38.764 38.487 -0.227 0.000 1.005 186 N HN 0.419 nan 8.380 nan 0.000 0.507 187 Y N 1.452 121.555 120.300 -0.328 0.000 2.308 187 Y HA 0.224 4.778 4.550 0.008 0.000 0.329 187 Y C 0.808 176.493 175.900 -0.359 0.000 1.111 187 Y CA -0.438 57.491 58.100 -0.286 0.000 1.179 187 Y CB 1.007 39.327 38.460 -0.234 0.000 1.201 187 Y HN -0.186 nan 8.280 nan 0.000 0.483 188 E N 4.961 125.157 120.200 -0.007 0.000 2.055 188 E HA 0.342 4.697 4.350 0.009 0.000 0.274 188 E C -0.923 175.680 176.600 0.005 0.000 0.949 188 E CA -0.238 56.155 56.400 -0.013 0.000 0.775 188 E CB 1.173 30.892 29.700 0.032 0.000 1.097 188 E HN 0.561 nan 8.360 nan 0.000 0.404 189 I N 2.278 122.841 120.570 -0.012 0.000 2.406 189 I HA 0.178 4.353 4.170 0.009 0.000 0.290 189 I C 0.083 176.252 176.117 0.087 0.000 0.999 189 I CA -0.929 60.391 61.300 0.034 0.000 1.124 189 I CB 1.495 39.512 38.000 0.027 0.000 1.289 189 I HN 0.094 nan 8.210 nan 0.000 0.441 190 D N 5.475 125.954 120.400 0.132 0.000 2.383 190 D HA 0.290 4.935 4.640 0.009 0.000 0.252 190 D C 0.177 176.650 176.300 0.288 0.000 1.166 190 D CA 0.165 54.253 54.000 0.146 0.000 0.879 190 D CB 1.625 42.497 40.800 0.120 0.000 1.164 190 D HN 0.604 nan 8.370 nan 0.000 0.462 191 A N 2.728 125.615 122.820 0.113 0.000 2.440 191 A HA 0.138 4.463 4.320 0.009 0.000 0.251 191 A C 0.422 178.099 177.584 0.154 0.000 1.089 191 A CA -0.385 51.640 52.037 -0.019 0.000 0.779 191 A CB 0.321 19.218 19.000 -0.173 0.000 1.022 191 A HN 0.634 nan 8.150 nan 0.000 0.492 192 W N 0.828 121.969 121.300 -0.264 0.000 2.539 192 W HA 0.213 4.879 4.660 0.010 0.000 0.281 192 W C -0.015 176.086 176.519 -0.697 0.000 1.220 192 W CA 0.516 57.597 57.345 -0.440 0.000 1.332 192 W CB -0.680 28.534 29.460 -0.410 0.000 1.095 192 W HN 0.654 nan 8.180 nan 0.000 0.571 193 Y N -2.596 117.779 120.300 0.125 0.000 2.705 193 Y HA 0.365 4.920 4.550 0.009 0.000 0.332 193 Y C -0.411 175.525 175.900 0.060 0.000 1.157 193 Y CA -2.532 55.625 58.100 0.094 0.000 1.091 193 Y CB 0.117 38.635 38.460 0.097 0.000 1.301 193 Y HN -0.352 nan 8.280 nan 0.000 0.488 194 F N 1.119 121.173 119.950 0.173 0.000 2.459 194 F HA 0.478 5.010 4.527 0.008 0.000 0.346 194 F C 0.199 176.003 175.800 0.008 0.000 1.128 194 F CA 0.420 58.467 58.000 0.079 0.000 1.268 194 F CB 0.672 39.721 39.000 0.082 0.000 1.161 194 F HN 0.246 nan 8.300 nan 0.000 0.583 195 S N 5.836 120.992 115.700 -0.906 0.000 2.571 195 S HA 0.475 4.951 4.470 0.009 0.000 0.284 195 S C -2.689 171.230 174.600 -1.134 0.000 1.128 195 S CA -1.448 56.263 58.200 -0.815 0.000 0.970 195 S CB 1.640 64.548 63.200 -0.488 0.000 1.039 195 S HN 0.483 nan 8.310 nan 0.000 0.485 196 P HA 0.237 nan 4.420 nan 0.000 0.218 196 P C -0.583 176.482 177.300 -0.392 0.000 1.793 196 P CA -0.331 62.478 63.100 -0.484 0.000 0.941 196 P CB -0.994 30.587 31.700 -0.197 0.000 1.919 197 F N 2.389 122.067 119.950 -0.453 0.000 2.612 197 F HA 0.059 4.591 4.527 0.009 0.000 0.389 197 F C -1.150 174.548 175.800 -0.169 0.000 1.055 197 F CA -1.158 56.599 58.000 -0.405 0.000 1.232 197 F CB -0.657 38.053 39.000 -0.484 0.000 1.044 197 F HN 0.144 nan 8.300 nan 0.000 0.560 198 P HA 0.042 nan 4.420 nan 0.000 0.271 198 P C -0.017 177.400 177.300 0.195 0.000 1.233 198 P CA -0.033 63.135 63.100 0.114 0.000 0.789 198 P CB 0.497 32.262 31.700 0.109 0.000 0.951 199 E N 0.013 120.293 120.200 0.134 0.000 3.401 199 E HA -0.311 4.044 4.350 0.009 0.000 0.352 199 E C 0.595 177.259 176.600 0.106 0.000 1.523 199 E CA 2.014 58.494 56.400 0.133 0.000 1.794 199 E CB -1.493 28.322 29.700 0.193 0.000 1.792 199 E HN 0.726 nan 8.360 nan 0.000 0.471 200 D N -0.406 120.040 120.400 0.078 0.000 2.349 200 D HA -0.016 4.629 4.640 0.009 0.000 0.224 200 D C 1.278 177.513 176.300 -0.108 0.000 1.029 200 D CA 0.697 54.667 54.000 -0.049 0.000 0.879 200 D CB -0.271 40.465 40.800 -0.108 0.000 0.906 200 D HN 0.343 nan 8.370 nan 0.000 0.528 201 Y N 1.126 121.423 120.300 -0.005 0.000 2.439 201 Y HA 0.139 4.695 4.550 0.010 0.000 0.292 201 Y C 2.667 178.500 175.900 -0.111 0.000 1.130 201 Y CA 1.086 59.162 58.100 -0.042 0.000 1.254 201 Y CB -0.279 38.216 38.460 0.058 0.000 1.000 201 Y HN 0.192 nan 8.280 nan 0.000 0.554 202 G N -0.351 108.496 108.800 0.078 0.000 2.572 202 G HA2 -0.134 3.831 3.960 0.009 0.000 0.216 202 G HA3 -0.134 3.831 3.960 0.009 0.000 0.216 202 G C 1.459 176.330 174.900 -0.047 0.000 1.133 202 G CA 0.352 45.452 45.100 -0.001 0.000 0.791 202 G HN 0.336 nan 8.290 nan 0.000 0.538 203 K N -0.200 120.155 120.400 -0.075 0.000 2.354 203 K HA 0.155 4.480 4.320 0.009 0.000 0.194 203 K C 0.439 177.081 176.600 0.070 0.000 1.038 203 K CA -0.163 56.081 56.287 -0.072 0.000 1.052 203 K CB 0.350 32.765 32.500 -0.142 0.000 0.861 203 K HN 0.134 nan 8.250 nan 0.000 0.535 204 Q N 1.521 121.309 119.800 -0.020 0.000 2.332 204 Q HA 0.042 4.387 4.340 0.009 0.000 0.263 204 Q C -1.798 174.190 176.000 -0.020 0.000 0.979 204 Q CA -1.468 54.312 55.803 -0.038 0.000 0.885 204 Q CB 0.433 29.102 28.738 -0.114 0.000 1.218 204 Q HN 0.012 nan 8.270 nan 0.000 0.405 205 P HA -0.099 nan 4.420 nan 0.000 0.217 205 P C 0.060 177.295 177.300 -0.108 0.000 1.151 205 P CA 1.278 64.356 63.100 -0.035 0.000 0.828 205 P CB 0.682 32.369 31.700 -0.022 0.000 0.788 206 K N -0.171 120.144 120.400 -0.141 0.000 2.371 206 K HA 0.537 4.862 4.320 0.009 0.000 0.251 206 K C -1.282 175.141 176.600 -0.296 0.000 0.934 206 K CA -0.769 55.348 56.287 -0.284 0.000 0.798 206 K CB 1.573 33.828 32.500 -0.407 0.000 1.204 206 K HN -0.087 nan 8.250 nan 0.000 0.427 207 L N 2.808 123.793 121.223 -0.397 0.000 2.381 207 L HA 0.512 4.857 4.340 0.009 0.000 0.268 207 L C -0.766 175.928 176.870 -0.294 0.000 0.997 207 L CA -0.956 53.734 54.840 -0.250 0.000 0.818 207 L CB 1.782 43.616 42.059 -0.375 0.000 1.310 207 L HN 0.558 nan 8.230 nan 0.000 0.416 208 W N 3.907 125.157 121.300 -0.084 0.000 2.391 208 W HA 0.497 5.161 4.660 0.008 0.000 0.311 208 W C -1.037 175.506 176.519 0.041 0.000 1.087 208 W CA -0.519 56.762 57.345 -0.107 0.000 1.209 208 W CB 1.857 31.207 29.460 -0.183 0.000 1.273 208 W HN 0.160 nan 8.180 nan 0.000 0.482 209 L N 3.629 124.984 121.223 0.220 0.000 2.362 209 L HA 0.272 4.617 4.340 0.009 0.000 0.275 209 L C 0.058 177.149 176.870 0.370 0.000 0.998 209 L CA -0.334 54.651 54.840 0.242 0.000 0.820 209 L CB 1.570 43.703 42.059 0.123 0.000 1.270 209 L HN 0.362 nan 8.230 nan 0.000 0.415 210 C N 2.689 122.166 119.300 0.295 0.000 2.648 210 C HA 0.119 4.584 4.460 0.009 0.000 0.419 210 C C 1.769 176.839 174.990 0.134 0.000 1.352 210 C CA -0.135 59.048 59.018 0.275 0.000 1.816 210 C CB -0.373 27.515 27.740 0.247 0.000 2.598 210 C HN 1.050 nan 8.230 nan 0.000 0.598 211 E N 2.948 123.154 120.200 0.010 0.000 2.427 211 E HA -0.128 4.227 4.350 0.009 0.000 0.196 211 E C 0.355 176.795 176.600 -0.267 0.000 1.028 211 E CA 1.349 57.647 56.400 -0.171 0.000 0.864 211 E CB -0.092 29.451 29.700 -0.261 0.000 0.813 211 E HN 0.887 nan 8.360 nan 0.000 0.514 212 Y N 0.248 120.616 120.300 0.112 0.000 2.422 212 Y HA 0.092 4.647 4.550 0.008 0.000 0.291 212 Y C 2.558 178.520 175.900 0.102 0.000 1.144 212 Y CA 0.296 58.443 58.100 0.078 0.000 1.208 212 Y CB -0.207 38.311 38.460 0.095 0.000 1.195 212 Y HN 0.396 nan 8.280 nan 0.000 0.535 213 C N -1.254 118.212 119.300 0.278 0.000 2.912 213 C HA 0.453 4.918 4.460 0.009 0.000 0.274 213 C C 1.193 176.220 174.990 0.062 0.000 1.248 213 C CA -0.559 58.567 59.018 0.179 0.000 1.694 213 C CB -0.984 26.844 27.740 0.146 0.000 2.024 213 C HN 0.586 nan 8.230 nan 0.000 0.605 214 L N -0.457 120.778 121.223 0.019 0.000 4.560 214 L HA -0.189 4.156 4.340 0.009 0.000 0.415 214 L C 0.223 177.070 176.870 -0.037 0.000 1.123 214 L CA 0.757 55.548 54.840 -0.082 0.000 0.991 214 L CB -2.323 39.536 42.059 -0.332 0.000 2.127 214 L HN 0.503 nan 8.230 nan 0.000 0.765 215 K N 1.042 121.417 120.400 -0.040 0.000 2.382 215 K HA 0.339 4.664 4.320 0.009 0.000 0.275 215 K C -0.065 176.509 176.600 -0.042 0.000 1.009 215 K CA -0.170 56.042 56.287 -0.125 0.000 0.970 215 K CB 0.468 32.833 32.500 -0.225 0.000 0.934 215 K HN 0.179 nan 8.250 nan 0.000 0.479 216 Y N -0.026 120.262 120.300 -0.020 0.000 2.387 216 Y HA 0.644 5.199 4.550 0.008 0.000 0.330 216 Y C -0.338 175.590 175.900 0.047 0.000 1.133 216 Y CA -1.288 56.820 58.100 0.013 0.000 1.152 216 Y CB 0.915 39.384 38.460 0.015 0.000 1.215 216 Y HN 0.304 nan 8.280 nan 0.000 0.466 217 M N 2.444 122.232 119.600 0.313 0.000 2.484 217 M HA 0.403 4.888 4.480 0.009 0.000 0.289 217 M C 0.246 176.747 176.300 0.335 0.000 1.206 217 M CA -0.768 54.737 55.300 0.343 0.000 0.892 217 M CB 2.954 35.717 32.600 0.271 0.000 1.712 217 M HN 0.684 nan 8.290 nan 0.000 0.462 218 K N 0.608 121.082 120.400 0.122 0.000 2.007 218 K HA 0.046 4.371 4.320 0.009 0.000 0.206 218 K C -0.446 175.988 176.600 -0.277 0.000 1.047 218 K CA 1.352 57.453 56.287 -0.310 0.000 0.937 218 K CB 0.212 32.121 32.500 -0.985 0.000 0.718 218 K HN 0.429 nan 8.250 nan 0.000 0.438 219 Y N 0.389 120.700 120.300 0.018 0.000 2.496 219 Y HA 0.151 4.706 4.550 0.008 0.000 0.331 219 Y C 1.320 176.864 175.900 -0.592 0.000 1.140 219 Y CA -0.877 57.089 58.100 -0.224 0.000 1.166 219 Y CB 1.043 39.411 38.460 -0.154 0.000 1.249 219 Y HN -0.039 nan 8.280 nan 0.000 0.479 220 E N 1.003 120.679 120.200 -0.873 0.000 2.152 220 E HA -0.149 4.206 4.350 0.009 0.000 0.192 220 E C 1.339 177.709 176.600 -0.384 0.000 0.983 220 E CA 0.889 56.600 56.400 -1.147 0.000 0.818 220 E CB 0.240 29.333 29.700 -1.012 0.000 0.758 220 E HN 0.578 nan 8.360 nan 0.000 0.467 221 K N 0.448 120.729 120.400 -0.198 0.000 2.063 221 K HA -0.143 4.182 4.320 0.009 0.000 0.208 221 K C 2.319 178.935 176.600 0.027 0.000 1.048 221 K CA 1.644 57.887 56.287 -0.074 0.000 0.928 221 K CB -0.555 31.886 32.500 -0.098 0.000 0.713 221 K HN 0.169 nan 8.250 nan 0.000 0.442 222 S N 0.097 115.834 115.700 0.062 0.000 2.453 222 S HA -0.130 4.345 4.470 0.009 0.000 0.231 222 S C 2.039 176.787 174.600 0.247 0.000 1.005 222 S CA 0.424 58.727 58.200 0.173 0.000 0.949 222 S CB -0.478 62.830 63.200 0.179 0.000 0.774 222 S HN 0.358 nan 8.310 nan 0.000 0.510 223 Y N 2.939 123.251 120.300 0.020 0.000 2.184 223 Y HA 0.106 4.661 4.550 0.008 0.000 0.290 223 Y C 2.495 178.472 175.900 0.129 0.000 1.129 223 Y CA 1.170 59.313 58.100 0.071 0.000 1.144 223 Y CB -0.177 38.236 38.460 -0.078 0.000 0.995 223 Y HN 0.063 nan 8.280 nan 0.000 0.513 224 R N -0.845 119.719 120.500 0.107 0.000 2.148 224 R HA -0.164 4.181 4.340 0.009 0.000 0.227 224 R C 2.106 178.444 176.300 0.063 0.000 1.103 224 R CA 1.402 57.530 56.100 0.047 0.000 0.983 224 R CB -0.831 29.518 30.300 0.082 0.000 0.874 224 R HN 0.415 nan 8.270 nan 0.000 0.451 225 F N 0.870 120.810 119.950 -0.016 0.000 2.163 225 F HA -0.140 4.391 4.527 0.007 0.000 0.297 225 F C 2.402 178.202 175.800 0.000 0.000 1.094 225 F CA 1.572 59.569 58.000 -0.004 0.000 1.290 225 F CB -0.354 38.656 39.000 0.017 0.000 1.017 225 F HN 0.023 nan 8.300 nan 0.000 0.483 226 H N 0.093 119.111 119.070 -0.086 0.000 2.423 226 H HA -0.086 4.475 4.556 0.008 0.000 0.297 226 H C 2.069 177.267 175.328 -0.217 0.000 1.075 226 H CA 2.050 58.000 56.048 -0.163 0.000 1.342 226 H CB -0.295 29.452 29.762 -0.025 0.000 1.395 226 H HN 0.346 nan 8.280 nan 0.000 0.530 227 L N -0.701 120.374 121.223 -0.246 0.000 2.013 227 L HA -0.140 4.205 4.340 0.009 0.000 0.212 227 L C 2.372 179.099 176.870 -0.237 0.000 1.073 227 L CA 1.447 56.152 54.840 -0.224 0.000 0.753 227 L CB -0.500 41.451 42.059 -0.180 0.000 0.890 227 L HN 0.473 nan 8.230 nan 0.000 0.432 228 G N -2.083 106.552 108.800 -0.275 0.000 3.383 228 G HA2 0.041 4.006 3.960 0.009 0.000 0.251 228 G HA3 0.041 4.006 3.960 0.009 0.000 0.251 228 G C 1.165 175.848 174.900 -0.361 0.000 1.203 228 G CA -0.122 44.819 45.100 -0.266 0.000 0.852 228 G HN 0.216 nan 8.290 nan 0.000 0.531 229 Q N -0.906 118.619 119.800 -0.458 0.000 2.459 229 Q HA 0.091 4.436 4.340 0.009 0.000 0.260 229 Q C 1.136 176.905 176.000 -0.385 0.000 0.828 229 Q CA -0.192 55.341 55.803 -0.450 0.000 0.987 229 Q CB 0.125 28.516 28.738 -0.577 0.000 1.216 229 Q HN 0.323 nan 8.270 nan 0.000 0.558 230 C N 2.883 121.850 119.300 -0.555 0.000 2.634 230 C HA 0.005 4.470 4.460 0.009 0.000 0.417 230 C C 1.426 176.297 174.990 -0.198 0.000 1.334 230 C CA 0.594 59.376 59.018 -0.393 0.000 1.829 230 C CB -0.047 27.450 27.740 -0.405 0.000 2.665 230 C HN 0.388 nan 8.230 nan 0.000 0.614 231 Q N 2.802 122.530 119.800 -0.119 0.000 2.188 231 Q HA 0.176 4.521 4.340 0.009 0.000 0.212 231 Q C -1.118 174.571 176.000 -0.518 0.000 0.846 231 Q CA 0.252 55.870 55.803 -0.307 0.000 0.989 231 Q CB 0.466 28.992 28.738 -0.352 0.000 1.114 231 Q HN 0.796 nan 8.270 nan 0.000 0.488 232 W N -0.379 120.820 121.300 -0.168 0.000 2.736 232 W HA 0.418 5.081 4.660 0.005 0.000 0.335 232 W C 0.847 177.083 176.519 -0.472 0.000 1.059 232 W CA -0.640 56.577 57.345 -0.214 0.000 1.226 232 W CB 1.236 30.636 29.460 -0.099 0.000 1.416 232 W HN -0.177 nan 8.180 nan 0.000 0.505 233 R N 1.254 121.575 120.500 -0.297 0.000 2.549 233 R HA 0.127 4.472 4.340 0.009 0.000 0.361 233 R C -0.477 175.636 176.300 -0.312 0.000 0.969 233 R CA -0.090 55.568 56.100 -0.737 0.000 1.158 233 R CB 0.660 30.632 30.300 -0.547 0.000 1.456 233 R HN 0.790 nan 8.270 nan 0.000 0.540 234 Q N -0.767 118.976 119.800 -0.095 0.000 2.534 234 Q HA 0.581 4.927 4.340 0.009 0.000 0.290 234 Q C -3.070 172.747 176.000 -0.305 0.000 0.991 234 Q CA -2.176 53.478 55.803 -0.249 0.000 0.783 234 Q CB 2.141 30.678 28.738 -0.334 0.000 1.470 234 Q HN -0.274 nan 8.270 nan 0.000 0.406 235 P HA 0.117 nan 4.420 nan 0.000 0.269 235 P C -2.322 174.497 177.300 -0.802 0.000 1.209 235 P CA -1.049 61.605 63.100 -0.743 0.000 0.776 235 P CB 0.047 31.404 31.700 -0.571 0.000 0.876 236 P HA 0.157 nan 4.420 nan 0.000 0.226 236 P C 0.006 176.857 177.300 -0.747 0.000 1.783 236 P CA 0.489 62.890 63.100 -1.166 0.000 0.980 236 P CB -0.175 30.364 31.700 -1.935 0.000 1.967 237 G N 0.719 109.355 108.800 -0.273 0.000 2.782 237 G HA2 0.397 4.362 3.960 0.009 0.000 0.304 237 G HA3 0.397 4.362 3.960 0.009 0.000 0.304 237 G C -1.289 173.722 174.900 0.185 0.000 1.315 237 G CA -0.830 44.257 45.100 -0.022 0.000 0.791 237 G HN -0.010 nan 8.290 nan 0.000 0.519 238 K N 0.847 121.364 120.400 0.194 0.000 2.298 238 K HA 0.225 4.550 4.320 0.009 0.000 0.280 238 K C -0.208 176.487 176.600 0.158 0.000 1.032 238 K CA -0.212 56.193 56.287 0.197 0.000 0.958 238 K CB 1.810 34.427 32.500 0.196 0.000 0.978 238 K HN 0.489 nan 8.250 nan 0.000 0.472 239 E N 4.291 124.509 120.200 0.030 0.000 2.104 239 E HA 0.008 4.363 4.350 0.009 0.000 0.278 239 E C 0.361 176.937 176.600 -0.040 0.000 1.127 239 E CA -0.128 56.090 56.400 -0.304 0.000 0.897 239 E CB 0.255 29.758 29.700 -0.328 0.000 1.043 239 E HN 0.618 nan 8.360 nan 0.000 0.410 240 I N 2.350 122.955 120.570 0.060 0.000 3.968 240 I HA 0.273 4.448 4.170 0.009 0.000 0.328 240 I C -0.409 175.921 176.117 0.356 0.000 1.290 240 I CA -0.323 61.138 61.300 0.267 0.000 1.163 240 I CB 0.343 38.584 38.000 0.403 0.000 1.024 240 I HN 0.287 nan 8.210 nan 0.000 0.413 241 Y N 2.074 122.444 120.300 0.116 0.000 2.433 241 Y HA 0.648 5.203 4.550 0.008 0.000 0.337 241 Y C -0.961 174.977 175.900 0.062 0.000 1.026 241 Y CA -1.157 57.050 58.100 0.179 0.000 1.037 241 Y CB 1.370 40.051 38.460 0.369 0.000 1.245 241 Y HN 0.176 nan 8.280 nan 0.000 0.443 242 R N 5.352 125.634 120.500 -0.363 0.000 2.512 242 R HA 0.526 4.871 4.340 0.009 0.000 0.291 242 R C -2.299 173.780 176.300 -0.368 0.000 1.097 242 R CA -0.723 55.224 56.100 -0.254 0.000 0.940 242 R CB 1.157 31.388 30.300 -0.115 0.000 1.198 242 R HN 0.663 nan 8.270 nan 0.000 0.429 243 K N 3.750 124.008 120.400 -0.236 0.000 2.513 243 K HA 0.395 4.720 4.320 0.009 0.000 0.251 243 K C -0.611 175.999 176.600 0.017 0.000 0.939 243 K CA -0.102 56.125 56.287 -0.100 0.000 0.793 243 K CB 1.736 34.201 32.500 -0.058 0.000 1.241 243 K HN 0.774 nan 8.250 nan 0.000 0.431 244 S N 2.411 118.122 115.700 0.018 0.000 4.059 244 S HA -0.295 4.181 4.470 0.009 0.000 0.624 244 S C 0.597 175.222 174.600 0.042 0.000 2.019 244 S CA 1.864 60.086 58.200 0.036 0.000 4.197 244 S CB -1.243 61.987 63.200 0.050 0.000 0.215 244 S HN 1.065 nan 8.310 nan 0.000 0.609 245 N N 1.950 120.683 118.700 0.055 0.000 2.270 245 N HA 0.248 4.993 4.740 0.009 0.000 0.198 245 N C 0.168 175.715 175.510 0.062 0.000 1.117 245 N CA 0.222 53.310 53.050 0.063 0.000 0.845 245 N CB -0.575 37.954 38.487 0.070 0.000 0.980 245 N HN 0.624 nan 8.380 nan 0.000 0.486 246 I N 1.021 121.628 120.570 0.063 0.000 2.342 246 I HA 0.187 4.362 4.170 0.009 0.000 0.291 246 I C -0.140 176.037 176.117 0.100 0.000 1.010 246 I CA -0.177 61.153 61.300 0.050 0.000 1.308 246 I CB 1.245 39.265 38.000 0.033 0.000 1.400 246 I HN -0.077 nan 8.210 nan 0.000 0.488 247 S N 4.763 120.508 115.700 0.076 0.000 2.536 247 S HA 0.665 5.141 4.470 0.009 0.000 0.287 247 S C -0.678 173.932 174.600 0.017 0.000 1.101 247 S CA -0.671 57.556 58.200 0.046 0.000 0.950 247 S CB 2.320 65.508 63.200 -0.020 0.000 1.056 247 S HN 0.248 nan 8.310 nan 0.000 0.481 248 V N 3.031 122.918 119.914 -0.044 0.000 2.495 248 V HA 0.509 4.634 4.120 0.009 0.000 0.298 248 V C -1.555 174.433 176.094 -0.177 0.000 1.031 248 V CA -0.666 61.587 62.300 -0.078 0.000 0.871 248 V CB 1.052 32.709 31.823 -0.276 0.000 0.988 248 V HN 0.850 nan 8.190 nan 0.000 0.432 249 Y N 1.698 122.020 120.300 0.036 0.000 2.377 249 Y HA 0.498 5.053 4.550 0.008 0.000 0.339 249 Y C 0.342 176.257 175.900 0.025 0.000 1.011 249 Y CA -0.754 57.370 58.100 0.040 0.000 1.093 249 Y CB 1.656 40.100 38.460 -0.026 0.000 1.201 249 Y HN 0.656 nan 8.280 nan 0.000 0.455 250 E N 2.823 123.126 120.200 0.170 0.000 2.109 250 E HA 0.542 4.897 4.350 0.009 0.000 0.278 250 E C -1.718 174.870 176.600 -0.019 0.000 0.954 250 E CA -0.511 55.885 56.400 -0.007 0.000 0.779 250 E CB 0.814 30.603 29.700 0.149 0.000 1.093 250 E HN 0.479 nan 8.360 nan 0.000 0.401 251 V N 4.897 124.757 119.914 -0.089 0.000 2.409 251 V HA 0.171 4.296 4.120 0.009 0.000 0.291 251 V C -0.124 176.029 176.094 0.098 0.000 1.020 251 V CA -0.936 61.355 62.300 -0.014 0.000 0.848 251 V CB 1.568 33.349 31.823 -0.071 0.000 0.990 251 V HN 0.720 nan 8.190 nan 0.000 0.430 252 D N 3.649 124.136 120.400 0.145 0.000 2.295 252 D HA 0.235 4.880 4.640 0.009 0.000 0.248 252 D C 1.273 177.711 176.300 0.229 0.000 1.154 252 D CA 0.292 54.398 54.000 0.177 0.000 0.857 252 D CB 2.234 43.117 40.800 0.139 0.000 1.117 252 D HN 0.640 nan 8.370 nan 0.000 0.468 253 G N 3.923 112.914 108.800 0.319 0.000 2.479 253 G HA2 -0.277 3.688 3.960 0.009 0.000 0.220 253 G HA3 -0.277 3.688 3.960 0.009 0.000 0.220 253 G C 1.401 176.411 174.900 0.183 0.000 1.115 253 G CA 0.636 45.929 45.100 0.320 0.000 0.757 253 G HN 0.504 nan 8.290 nan 0.000 0.560 254 K N 0.082 120.566 120.400 0.141 0.000 2.103 254 K HA -0.044 4.281 4.320 0.009 0.000 0.204 254 K C 1.646 178.257 176.600 0.018 0.000 1.052 254 K CA 1.276 57.611 56.287 0.079 0.000 0.945 254 K CB 0.083 32.623 32.500 0.067 0.000 0.722 254 K HN 0.118 nan 8.250 nan 0.000 0.443 255 D N -0.612 119.784 120.400 -0.008 0.000 2.213 255 D HA -0.046 4.599 4.640 0.009 0.000 0.205 255 D C 0.285 176.306 176.300 -0.464 0.000 0.961 255 D CA 0.944 54.828 54.000 -0.194 0.000 0.853 255 D CB 0.262 40.971 40.800 -0.152 0.000 0.967 255 D HN 0.307 nan 8.370 nan 0.000 0.496 256 H N 0.260 119.333 119.070 0.005 0.000 2.535 256 H HA 0.167 4.732 4.556 0.015 0.000 0.232 256 H C 1.122 176.446 175.328 -0.007 0.000 1.405 256 H CA -0.192 55.836 56.048 -0.034 0.000 1.224 256 H CB 1.060 30.737 29.762 -0.142 0.000 1.763 256 H HN 0.010 nan 8.280 nan 0.000 0.529 257 K N 1.287 121.723 120.400 0.060 0.000 2.001 257 K HA -0.134 4.191 4.320 0.009 0.000 0.214 257 K C 1.574 178.190 176.600 0.025 0.000 1.050 257 K CA 1.575 57.894 56.287 0.053 0.000 0.934 257 K CB 0.011 32.545 32.500 0.056 0.000 0.718 257 K HN 0.255 nan 8.250 nan 0.000 0.443 258 I N 0.078 120.670 120.570 0.038 0.000 2.151 258 I HA -0.322 3.853 4.170 0.009 0.000 0.243 258 I C 2.380 178.478 176.117 -0.032 0.000 1.080 258 I CA 1.700 63.011 61.300 0.018 0.000 1.339 258 I CB -0.484 37.533 38.000 0.028 0.000 1.039 258 I HN 0.305 nan 8.210 nan 0.000 0.409 259 Y N 1.036 121.245 120.300 -0.152 0.000 2.145 259 Y HA -0.322 4.232 4.550 0.007 0.000 0.286 259 Y C 2.673 178.369 175.900 -0.340 0.000 1.145 259 Y CA 1.793 59.745 58.100 -0.247 0.000 1.148 259 Y CB -0.396 37.875 38.460 -0.315 0.000 0.981 259 Y HN 0.206 nan 8.280 nan 0.000 0.507 260 C N 0.446 119.563 119.300 -0.305 0.000 2.450 260 C HA -0.133 4.332 4.460 0.009 0.000 0.279 260 C C 2.540 177.155 174.990 -0.626 0.000 1.335 260 C CA 1.007 59.594 59.018 -0.718 0.000 1.749 260 C CB -1.129 26.122 27.740 -0.815 0.000 1.963 260 C HN 0.623 nan 8.230 nan 0.000 0.501 261 Q N 1.063 120.650 119.800 -0.355 0.000 2.084 261 Q HA -0.146 4.199 4.340 0.009 0.000 0.202 261 Q C 1.927 177.701 176.000 -0.376 0.000 0.978 261 Q CA 1.280 56.895 55.803 -0.313 0.000 0.844 261 Q CB -0.207 28.469 28.738 -0.103 0.000 0.898 261 Q HN 0.664 nan 8.270 nan 0.000 0.426 262 N N 0.808 119.324 118.700 -0.308 0.000 2.120 262 N HA -0.146 4.600 4.740 0.009 0.000 0.188 262 N C 1.723 176.999 175.510 -0.391 0.000 1.024 262 N CA 0.750 53.653 53.050 -0.245 0.000 0.852 262 N CB -0.329 38.057 38.487 -0.170 0.000 1.003 262 N HN 0.141 nan 8.380 nan 0.000 0.424 263 L N 0.838 121.701 121.223 -0.600 0.000 2.046 263 L HA -0.103 4.242 4.340 0.009 0.000 0.208 263 L C 2.080 178.633 176.870 -0.529 0.000 1.077 263 L CA 1.601 56.044 54.840 -0.661 0.000 0.747 263 L CB -0.879 40.622 42.059 -0.930 0.000 0.896 263 L HN 0.125 nan 8.230 nan 0.000 0.432 264 C N -0.767 118.243 119.300 -0.484 0.000 2.435 264 C HA -0.085 4.380 4.460 0.009 0.000 0.279 264 C C 2.742 177.551 174.990 -0.301 0.000 1.321 264 C CA 0.719 59.558 59.018 -0.298 0.000 1.752 264 C CB -1.038 26.553 27.740 -0.248 0.000 1.959 264 C HN 0.594 nan 8.230 nan 0.000 0.500 265 L N 0.094 120.997 121.223 -0.533 0.000 2.056 265 L HA -0.119 4.226 4.340 0.009 0.000 0.207 265 L C 2.542 179.037 176.870 -0.624 0.000 1.078 265 L CA 0.950 55.261 54.840 -0.881 0.000 0.749 265 L CB -0.712 40.494 42.059 -1.421 0.000 0.901 265 L HN 0.306 nan 8.230 nan 0.000 0.433 266 L N 0.463 121.497 121.223 -0.314 0.000 2.012 266 L HA -0.190 4.155 4.340 0.009 0.000 0.210 266 L C 2.595 179.428 176.870 -0.062 0.000 1.073 266 L CA 2.186 56.981 54.840 -0.075 0.000 0.748 266 L CB -0.839 41.183 42.059 -0.060 0.000 0.891 266 L HN 0.141 nan 8.230 nan 0.000 0.431 267 A N -0.509 122.265 122.820 -0.077 0.000 1.933 267 A HA -0.255 4.070 4.320 0.009 0.000 0.218 267 A C 2.333 179.962 177.584 0.074 0.000 1.175 267 A CA 1.904 54.000 52.037 0.099 0.000 0.628 267 A CB -0.695 18.394 19.000 0.148 0.000 0.814 267 A HN 0.480 nan 8.150 nan 0.000 0.444 268 K N 0.254 120.628 120.400 -0.042 0.000 2.211 268 K HA -0.014 4.311 4.320 0.009 0.000 0.204 268 K C 1.491 178.032 176.600 -0.099 0.000 1.047 268 K CA 1.155 57.423 56.287 -0.031 0.000 0.935 268 K CB -0.720 31.716 32.500 -0.108 0.000 0.728 268 K HN 0.494 nan 8.250 nan 0.000 0.452 269 L N -0.490 120.546 121.223 -0.311 0.000 2.349 269 L HA -0.104 4.241 4.340 0.009 0.000 0.220 269 L C 0.805 177.229 176.870 -0.743 0.000 1.130 269 L CA 0.881 55.355 54.840 -0.609 0.000 0.791 269 L CB -0.194 41.257 42.059 -1.013 0.000 0.918 269 L HN 0.126 nan 8.230 nan 0.000 0.444 270 F N -1.594 118.389 119.950 0.054 0.000 2.781 270 F HA 0.338 4.870 4.527 0.008 0.000 0.322 270 F C 0.119 176.067 175.800 0.247 0.000 1.108 270 F CA -0.456 57.520 58.000 -0.039 0.000 1.179 270 F CB 0.245 38.892 39.000 -0.587 0.000 1.072 270 F HN -0.235 nan 8.300 nan 0.000 0.545 271 L N 0.326 121.725 121.223 0.293 0.000 2.376 271 L HA 0.376 4.721 4.340 0.009 0.000 0.275 271 L C 0.604 177.301 176.870 -0.289 0.000 0.987 271 L CA -0.362 54.521 54.840 0.072 0.000 0.828 271 L CB 1.866 43.980 42.059 0.091 0.000 1.249 271 L HN -0.202 nan 8.230 nan 0.000 0.409 272 D N 0.305 120.267 120.400 -0.730 0.000 2.162 272 D HA -0.068 4.577 4.640 0.009 0.000 0.203 272 D C 0.680 176.646 176.300 -0.556 0.000 0.967 272 D CA 1.440 54.803 54.000 -1.061 0.000 0.840 272 D CB 0.428 40.472 40.800 -1.259 0.000 0.972 272 D HN 0.373 nan 8.370 nan 0.000 0.482 276 L N 1.922 122.704 121.223 -0.735 0.000 2.309 276 L HA 0.583 4.928 4.340 0.009 0.000 0.282 276 L C 0.079 176.378 176.870 -0.952 0.000 1.036 276 L CA -0.253 54.169 54.840 -0.696 0.000 0.806 276 L CB 0.922 42.755 42.059 -0.378 0.000 1.220 276 L HN 0.223 nan 8.230 nan 0.000 0.429 277 Y N 0.113 120.264 120.300 -0.249 0.000 2.640 277 Y HA 0.250 4.804 4.550 0.007 0.000 0.274 277 Y C 1.164 176.663 175.900 -0.667 0.000 1.164 277 Y CA -0.236 57.514 58.100 -0.584 0.000 1.189 277 Y CB -0.047 37.848 38.460 -0.941 0.000 1.333 277 Y HN 0.365 nan 8.280 nan 0.000 0.494 278 F N -0.460 119.532 119.950 0.071 0.000 2.680 278 F HA 0.222 4.753 4.527 0.007 0.000 0.290 278 F C 0.554 176.389 175.800 0.058 0.000 1.114 278 F CA -0.213 57.817 58.000 0.050 0.000 1.333 278 F CB 0.331 39.365 39.000 0.057 0.000 1.091 278 F HN -0.211 nan 8.300 nan 0.000 0.606 279 D N 1.432 121.966 120.400 0.222 0.000 2.608 279 D HA 0.086 4.731 4.640 0.009 0.000 0.224 279 D C 1.179 177.627 176.300 0.247 0.000 1.123 279 D CA 0.236 54.357 54.000 0.202 0.000 1.030 279 D CB 0.434 41.344 40.800 0.183 0.000 1.093 279 D HN 0.170 nan 8.370 nan 0.000 0.497 280 V N -0.509 119.550 119.914 0.241 0.000 3.590 280 V HA 0.149 4.274 4.120 0.009 0.000 0.265 280 V C 1.692 178.022 176.094 0.394 0.000 1.239 280 V CA 0.218 62.727 62.300 0.347 0.000 1.117 280 V CB -0.247 31.714 31.823 0.231 0.000 0.818 280 V HN 0.146 nan 8.190 nan 0.000 0.451 281 E N 1.818 122.175 120.200 0.261 0.000 2.085 281 E HA -0.128 4.228 4.350 0.009 0.000 0.194 281 E C -0.589 176.111 176.600 0.165 0.000 0.994 281 E CA 1.900 58.414 56.400 0.190 0.000 0.801 281 E CB -1.040 28.735 29.700 0.125 0.000 0.743 281 E HN 0.590 nan 8.360 nan 0.000 0.453 282 P HA -0.043 nan 4.420 nan 0.000 0.242 282 P C -0.439 176.729 177.300 -0.220 0.000 1.197 282 P CA 0.791 63.861 63.100 -0.049 0.000 0.765 282 P CB 0.029 31.650 31.700 -0.132 0.000 0.936 283 F N -1.316 118.650 119.950 0.028 0.000 2.507 283 F HA 0.464 4.995 4.527 0.007 0.000 0.327 283 F C 0.283 176.017 175.800 -0.109 0.000 1.068 283 F CA -1.125 56.804 58.000 -0.118 0.000 0.965 283 F CB 1.541 40.365 39.000 -0.293 0.000 1.192 283 F HN -0.432 nan 8.300 nan 0.000 0.476 284 V N 3.640 123.503 119.914 -0.086 0.000 2.604 284 V HA 0.587 4.712 4.120 0.009 0.000 0.305 284 V C -1.515 174.338 176.094 -0.400 0.000 1.043 284 V CA -0.703 61.530 62.300 -0.110 0.000 0.888 284 V CB 1.423 33.203 31.823 -0.072 0.000 0.995 284 V HN 0.546 nan 8.190 nan 0.000 0.429 285 F N 5.999 125.794 119.950 -0.257 0.000 2.495 285 F HA 0.617 5.148 4.527 0.007 0.000 0.327 285 F C -0.768 174.721 175.800 -0.517 0.000 1.103 285 F CA -0.600 57.271 58.000 -0.215 0.000 0.949 285 F CB 1.772 40.758 39.000 -0.024 0.000 1.142 285 F HN 0.402 nan 8.300 nan 0.000 0.457 286 Y N 4.087 124.299 120.300 -0.146 0.000 2.402 286 Y HA 0.464 5.020 4.550 0.011 0.000 0.332 286 Y C -0.322 175.478 175.900 -0.166 0.000 0.960 286 Y CA -1.014 56.899 58.100 -0.312 0.000 1.228 286 Y CB 0.708 38.673 38.460 -0.825 0.000 1.120 286 Y HN 0.230 nan 8.280 nan 0.000 0.491 287 I N 5.082 125.709 120.570 0.094 0.000 2.331 287 I HA 0.177 4.352 4.170 0.009 0.000 0.292 287 I C -0.297 175.867 176.117 0.078 0.000 0.998 287 I CA -0.926 60.447 61.300 0.121 0.000 1.267 287 I CB 1.134 39.209 38.000 0.124 0.000 1.386 287 I HN 0.427 nan 8.210 nan 0.000 0.476 288 L N 7.741 128.970 121.223 0.010 0.000 2.276 288 L HA 0.548 4.893 4.340 0.009 0.000 0.286 288 L C 0.308 177.093 176.870 -0.141 0.000 1.061 288 L CA 0.422 55.205 54.840 -0.094 0.000 0.807 288 L CB 1.062 43.022 42.059 -0.164 0.000 1.177 288 L HN 0.845 nan 8.230 nan 0.000 0.429 289 T N 1.073 115.568 114.554 -0.098 0.000 2.900 289 T HA 0.592 4.947 4.350 0.009 0.000 0.295 289 T C -0.511 174.118 174.700 -0.118 0.000 1.044 289 T CA -0.886 61.168 62.100 -0.076 0.000 0.995 289 T CB 1.375 70.320 68.868 0.128 0.000 1.072 289 T HN 0.643 nan 8.240 nan 0.000 0.473 290 E N 1.306 121.437 120.200 -0.115 0.000 2.175 290 E HA 0.559 4.914 4.350 0.009 0.000 0.278 290 E C -0.802 175.894 176.600 0.161 0.000 0.969 290 E CA -0.958 55.435 56.400 -0.011 0.000 0.796 290 E CB 2.036 31.707 29.700 -0.049 0.000 1.104 290 E HN 0.464 nan 8.360 nan 0.000 0.395 291 V N 3.550 123.556 119.914 0.152 0.000 2.435 291 V HA 0.259 4.384 4.120 0.009 0.000 0.290 291 V C -0.180 176.021 176.094 0.179 0.000 1.030 291 V CA -0.478 61.934 62.300 0.186 0.000 0.881 291 V CB 1.412 33.320 31.823 0.143 0.000 0.983 291 V HN 0.778 nan 8.190 nan 0.000 0.445 292 D N 3.198 123.732 120.400 0.223 0.000 2.904 292 D HA 0.384 5.030 4.640 0.009 0.000 0.290 292 D C 0.863 177.250 176.300 0.144 0.000 1.180 292 D CA -0.834 53.267 54.000 0.168 0.000 1.065 292 D CB 0.770 41.667 40.800 0.162 0.000 1.386 292 D HN 0.115 nan 8.370 nan 0.000 0.599 293 R N -0.592 119.977 120.500 0.115 0.000 2.096 293 R HA -0.101 4.244 4.340 0.009 0.000 0.235 293 R C 2.067 178.415 176.300 0.080 0.000 1.127 293 R CA 1.564 57.712 56.100 0.079 0.000 0.968 293 R CB -0.335 30.001 30.300 0.061 0.000 0.861 293 R HN 0.506 nan 8.270 nan 0.000 0.440 294 Q N -0.343 119.545 119.800 0.146 0.000 2.016 294 Q HA 0.031 4.376 4.340 0.009 0.000 0.200 294 Q C 1.033 177.051 176.000 0.030 0.000 0.978 294 Q CA 1.175 57.062 55.803 0.141 0.000 0.833 294 Q CB 0.216 29.135 28.738 0.302 0.000 0.895 294 Q HN 0.428 nan 8.270 nan 0.000 0.427 295 G N -0.774 108.049 108.800 0.038 0.000 2.356 295 G HA2 0.450 4.415 3.960 0.009 0.000 0.281 295 G HA3 0.450 4.415 3.960 0.009 0.000 0.281 295 G C -1.930 172.904 174.900 -0.110 0.000 1.246 295 G CA -0.355 44.674 45.100 -0.118 0.000 0.889 295 G HN 0.192 nan 8.290 nan 0.000 0.486 296 A N 0.686 123.447 122.820 -0.097 0.000 2.273 296 A HA 0.700 5.025 4.320 0.009 0.000 0.320 296 A C -0.356 177.189 177.584 -0.066 0.000 1.358 296 A CA -0.523 51.508 52.037 -0.010 0.000 0.910 296 A CB -0.178 18.841 19.000 0.032 0.000 1.159 296 A HN 0.602 nan 8.150 nan 0.000 0.526 297 H N 2.791 121.919 119.070 0.097 0.000 2.562 297 H HA 0.218 4.780 4.556 0.009 0.000 0.314 297 H C -0.042 175.236 175.328 -0.084 0.000 1.079 297 H CA -0.261 55.801 56.048 0.023 0.000 1.349 297 H CB 1.573 31.369 29.762 0.058 0.000 1.432 297 H HN 0.723 nan 8.280 nan 0.000 0.479 298 I N 3.867 124.440 120.570 0.006 0.000 2.668 298 I HA -0.155 4.020 4.170 0.009 0.000 0.285 298 I C 0.295 176.284 176.117 -0.213 0.000 1.168 298 I CA 0.172 61.425 61.300 -0.078 0.000 1.424 298 I CB 0.402 38.375 38.000 -0.044 0.000 1.377 298 I HN 0.357 nan 8.210 nan 0.000 0.560 299 V N 6.728 126.407 119.914 -0.391 0.000 2.908 299 V HA 0.469 4.595 4.120 0.009 0.000 0.240 299 V C 0.868 176.778 176.094 -0.307 0.000 1.117 299 V CA 0.858 62.730 62.300 -0.713 0.000 1.133 299 V CB 0.284 31.444 31.823 -1.106 0.000 0.857 299 V HN 0.975 nan 8.190 nan 0.000 0.478 300 G N -1.038 107.656 108.800 -0.177 0.000 2.490 300 G HA2 0.542 4.507 3.960 0.009 0.000 0.308 300 G HA3 0.542 4.507 3.960 0.009 0.000 0.308 300 G C -1.920 173.078 174.900 0.164 0.000 1.286 300 G CA 0.135 45.241 45.100 0.010 0.000 0.825 300 G HN 0.362 nan 8.290 nan 0.000 0.479 301 Y N -1.564 118.742 120.300 0.009 0.000 2.779 301 Y HA 0.794 5.349 4.550 0.009 0.000 0.340 301 Y C -1.893 174.118 175.900 0.186 0.000 1.252 301 Y CA -2.572 55.558 58.100 0.050 0.000 1.072 301 Y CB 0.911 39.397 38.460 0.044 0.000 1.343 301 Y HN 1.413 nan 8.280 nan 0.000 0.450 302 F N 0.559 120.388 119.950 -0.202 0.000 2.588 302 F HA 0.878 5.411 4.527 0.010 0.000 0.310 302 F C -0.930 174.866 175.800 -0.006 0.000 1.082 302 F CA -0.839 56.927 58.000 -0.389 0.000 0.929 302 F CB 1.773 40.658 39.000 -0.190 0.000 1.254 302 F HN 0.753 nan 8.300 nan 0.000 0.455 303 S N 2.109 117.848 115.700 0.066 0.000 2.651 303 S HA 0.713 5.189 4.470 0.009 0.000 0.291 303 S C -1.008 173.703 174.600 0.185 0.000 1.141 303 S CA -0.821 57.368 58.200 -0.018 0.000 1.027 303 S CB 1.882 64.992 63.200 -0.151 0.000 1.043 303 S HN 0.981 nan 8.310 nan 0.000 0.530 304 K N 0.730 121.220 120.400 0.151 0.000 2.565 304 K HA 0.241 4.566 4.320 0.009 0.000 0.251 304 K C -1.407 175.232 176.600 0.065 0.000 0.956 304 K CA -0.245 56.175 56.287 0.221 0.000 0.809 304 K CB 2.009 34.710 32.500 0.336 0.000 1.267 304 K HN 0.863 nan 8.250 nan 0.000 0.438 305 E N 3.229 123.359 120.200 -0.116 0.000 2.290 305 E HA 0.039 4.394 4.350 0.009 0.000 0.277 305 E C 0.266 176.727 176.600 -0.232 0.000 1.035 305 E CA 0.086 56.170 56.400 -0.526 0.000 0.873 305 E CB 0.880 30.248 29.700 -0.553 0.000 1.029 305 E HN 0.473 nan 8.360 nan 0.000 0.419 306 K N 2.473 122.740 120.400 -0.223 0.000 2.032 306 K HA -0.113 4.212 4.320 0.009 0.000 0.209 306 K C 0.053 176.616 176.600 -0.062 0.000 1.048 306 K CA 1.108 57.349 56.287 -0.075 0.000 0.927 306 K CB 0.144 32.611 32.500 -0.053 0.000 0.712 306 K HN 0.425 nan 8.250 nan 0.000 0.441 307 E N 1.179 121.315 120.200 -0.107 0.000 2.183 307 E HA 0.130 4.485 4.350 0.009 0.000 0.250 307 E C -1.377 175.168 176.600 -0.093 0.000 0.901 307 E CA -0.093 56.264 56.400 -0.073 0.000 0.741 307 E CB 1.712 31.379 29.700 -0.056 0.000 1.182 307 E HN -0.074 nan 8.360 nan 0.000 0.425 308 S N 3.782 119.442 115.700 -0.068 0.000 2.438 308 S HA 0.319 4.794 4.470 0.009 0.000 0.293 308 S C -1.148 173.431 174.600 -0.035 0.000 1.141 308 S CA -1.413 56.751 58.200 -0.061 0.000 1.080 308 S CB 0.747 63.919 63.200 -0.047 0.000 0.978 308 S HN 0.198 nan 8.310 nan 0.000 0.479 309 P HA 0.017 nan 4.420 nan 0.000 0.221 309 P C 0.110 177.401 177.300 -0.014 0.000 1.150 309 P CA 0.920 64.008 63.100 -0.020 0.000 0.800 309 P CB 0.180 31.869 31.700 -0.017 0.000 0.787 310 D N -1.003 119.389 120.400 -0.014 0.000 2.369 310 D HA 0.175 4.820 4.640 0.009 0.000 0.211 310 D C 0.993 177.287 176.300 -0.011 0.000 1.077 310 D CA 0.426 54.420 54.000 -0.011 0.000 0.842 310 D CB -0.012 40.782 40.800 -0.009 0.000 0.947 310 D HN 0.135 nan 8.370 nan 0.000 0.509 311 G N 2.193 110.986 108.800 -0.012 0.000 2.324 311 G HA2 -0.252 3.713 3.960 0.009 0.000 0.292 311 G HA3 -0.252 3.713 3.960 0.009 0.000 0.292 311 G C -0.272 174.620 174.900 -0.013 0.000 1.079 311 G CA -0.429 44.665 45.100 -0.009 0.000 1.026 311 G HN 0.110 nan 8.290 nan 0.000 0.506 312 N N 0.926 119.617 118.700 -0.015 0.000 2.462 312 N HA 0.209 4.954 4.740 0.009 0.000 0.242 312 N C 1.310 176.807 175.510 -0.023 0.000 1.010 312 N CA -0.328 52.711 53.050 -0.019 0.000 0.939 312 N CB 1.043 39.529 38.487 -0.002 0.000 1.127 312 N HN 0.569 nan 8.380 nan 0.000 0.509 313 N N 1.148 119.807 118.700 -0.068 0.000 2.461 313 N HA -0.031 4.714 4.740 0.009 0.000 0.188 313 N C -0.395 175.053 175.510 -0.103 0.000 1.134 313 N CA 0.269 53.258 53.050 -0.103 0.000 0.878 313 N CB 0.498 38.852 38.487 -0.221 0.000 0.972 313 N HN 0.128 nan 8.380 nan 0.000 0.456 314 V N -0.156 119.719 119.914 -0.065 0.000 2.851 314 V HA 0.699 4.824 4.120 0.009 0.000 0.307 314 V C -0.437 175.689 176.094 0.054 0.000 1.129 314 V CA -1.030 61.268 62.300 -0.002 0.000 0.932 314 V CB 1.471 33.213 31.823 -0.136 0.000 1.024 314 V HN 0.398 nan 8.190 nan 0.000 0.426 318 L N 6.119 127.235 121.223 -0.178 0.000 2.526 318 L HA 0.684 5.030 4.340 0.009 0.000 0.263 318 L C -1.448 175.410 176.870 -0.021 0.000 0.943 318 L CA 0.242 55.053 54.840 -0.050 0.000 0.859 318 L CB 2.438 44.553 42.059 0.095 0.000 1.313 318 L HN 0.576 nan 8.230 nan 0.000 0.406 319 T N 5.443 119.962 114.554 -0.058 0.000 2.770 319 T HA 0.538 4.893 4.350 0.009 0.000 0.283 319 T C -0.031 174.559 174.700 -0.185 0.000 0.988 319 T CA -0.427 61.635 62.100 -0.063 0.000 0.957 319 T CB 0.779 69.648 68.868 0.001 0.000 0.930 319 T HN 0.507 nan 8.240 nan 0.000 0.443 320 L N 5.367 126.475 121.223 -0.192 0.000 2.525 320 L HA 0.082 4.427 4.340 0.009 0.000 0.278 320 L C -1.133 175.483 176.870 -0.423 0.000 1.218 320 L CA -1.448 53.144 54.840 -0.413 0.000 0.878 320 L CB 0.358 42.272 42.059 -0.242 0.000 1.127 320 L HN 0.409 nan 8.230 nan 0.000 0.492 321 P HA -0.178 nan 4.420 nan 0.000 0.218 321 P C -1.341 175.783 177.300 -0.294 0.000 1.154 321 P CA 1.530 64.406 63.100 -0.372 0.000 0.872 321 P CB -0.660 30.848 31.700 -0.320 0.000 0.790 322 P HA -0.109 nan 4.420 nan 0.000 0.223 322 P C 0.729 177.671 177.300 -0.597 0.000 1.151 322 P CA 1.294 63.991 63.100 -0.672 0.000 0.787 322 P CB -0.454 30.382 31.700 -1.440 0.000 0.788 323 Y N -1.212 118.945 120.300 -0.239 0.000 2.458 323 Y HA 0.214 4.769 4.550 0.009 0.000 0.256 323 Y C 1.281 177.183 175.900 0.003 0.000 1.159 323 Y CA -0.288 57.762 58.100 -0.083 0.000 1.261 323 Y CB -0.582 37.812 38.460 -0.109 0.000 1.119 323 Y HN -0.021 nan 8.280 nan 0.000 0.524 324 Q N 0.696 120.530 119.800 0.056 0.000 2.454 324 Q HA 0.142 4.487 4.340 0.009 0.000 0.247 324 Q C 0.228 176.257 176.000 0.049 0.000 1.028 324 Q CA -0.110 55.728 55.803 0.058 0.000 0.910 324 Q CB 0.303 29.067 28.738 0.042 0.000 1.276 324 Q HN 0.285 nan 8.270 nan 0.000 0.489 325 R N 0.554 121.075 120.500 0.035 0.000 3.525 325 R HA -0.250 4.095 4.340 0.009 0.000 0.276 325 R C 0.084 176.370 176.300 -0.023 0.000 1.116 325 R CA 0.648 56.749 56.100 0.002 0.000 0.745 325 R CB -1.382 28.920 30.300 0.003 0.000 1.185 325 R HN 0.610 nan 8.270 nan 0.000 0.454 326 R N -0.724 119.754 120.500 -0.038 0.000 2.419 326 R HA 0.146 4.491 4.340 0.009 0.000 0.235 326 R C 1.350 177.501 176.300 -0.248 0.000 0.899 326 R CA 0.608 56.631 56.100 -0.128 0.000 1.048 326 R CB 1.242 31.471 30.300 -0.118 0.000 1.182 326 R HN 0.467 nan 8.270 nan 0.000 0.544 327 G N 0.122 108.813 108.800 -0.181 0.000 2.201 327 G HA2 -0.289 3.676 3.960 0.009 0.000 0.212 327 G HA3 -0.289 3.676 3.960 0.009 0.000 0.212 327 G C 0.397 175.220 174.900 -0.127 0.000 0.994 327 G CA -0.268 44.719 45.100 -0.189 0.000 0.644 327 G HN 0.206 nan 8.290 nan 0.000 0.508 328 Y N 1.236 121.513 120.300 -0.038 0.000 2.333 328 Y HA 0.088 4.643 4.550 0.009 0.000 0.290 328 Y C 2.820 178.730 175.900 0.017 0.000 1.144 328 Y CA 1.982 60.062 58.100 -0.034 0.000 1.228 328 Y CB -0.562 37.846 38.460 -0.086 0.000 0.985 328 Y HN 0.301 nan 8.280 nan 0.000 0.542 329 G N -0.390 108.477 108.800 0.112 0.000 2.404 329 G HA2 -0.218 3.747 3.960 0.009 0.000 0.215 329 G HA3 -0.218 3.747 3.960 0.009 0.000 0.215 329 G C 1.716 176.565 174.900 -0.084 0.000 1.174 329 G CA 0.618 45.720 45.100 0.005 0.000 0.780 329 G HN 0.294 nan 8.290 nan 0.000 0.537 330 K N -0.600 119.749 120.400 -0.085 0.000 2.283 330 K HA 0.036 4.361 4.320 0.009 0.000 0.202 330 K C 2.022 178.564 176.600 -0.096 0.000 1.048 330 K CA 0.529 56.728 56.287 -0.146 0.000 0.948 330 K CB -0.190 32.237 32.500 -0.121 0.000 0.742 330 K HN 0.373 nan 8.250 nan 0.000 0.458 331 F N 1.479 121.359 119.950 -0.116 0.000 2.113 331 F HA -0.128 4.403 4.527 0.008 0.000 0.297 331 F C 1.677 177.440 175.800 -0.063 0.000 1.103 331 F CA 1.195 59.161 58.000 -0.056 0.000 1.248 331 F CB -0.112 38.901 39.000 0.021 0.000 0.999 331 F HN -0.137 nan 8.300 nan 0.000 0.475 332 L N -0.002 121.278 121.223 0.095 0.000 2.083 332 L HA -0.225 4.120 4.340 0.009 0.000 0.209 332 L C 2.436 179.098 176.870 -0.347 0.000 1.083 332 L CA 1.329 56.166 54.840 -0.005 0.000 0.752 332 L CB -0.627 41.504 42.059 0.120 0.000 0.899 332 L HN 0.213 nan 8.230 nan 0.000 0.433 333 I N -0.215 120.067 120.570 -0.479 0.000 2.142 333 I HA -0.289 3.886 4.170 0.009 0.000 0.240 333 I C 2.799 178.523 176.117 -0.655 0.000 1.078 333 I CA 1.244 62.110 61.300 -0.724 0.000 1.343 333 I CB -0.502 36.876 38.000 -1.037 0.000 1.046 333 I HN 0.186 nan 8.210 nan 0.000 0.405 334 A N 0.312 122.743 122.820 -0.649 0.000 1.986 334 A HA -0.277 4.048 4.320 0.009 0.000 0.220 334 A C 2.237 179.666 177.584 -0.259 0.000 1.171 334 A CA 1.658 53.489 52.037 -0.344 0.000 0.640 334 A CB -1.007 17.962 19.000 -0.052 0.000 0.811 334 A HN 0.461 nan 8.150 nan 0.000 0.451 335 F N 1.469 121.081 119.950 -0.563 0.000 2.163 335 F HA -0.155 4.377 4.527 0.008 0.000 0.297 335 F C 2.851 178.385 175.800 -0.443 0.000 1.094 335 F CA 1.882 59.556 58.000 -0.544 0.000 1.290 335 F CB -0.211 38.443 39.000 -0.577 0.000 1.017 335 F HN 0.341 nan 8.300 nan 0.000 0.483 336 S N -0.803 114.608 115.700 -0.480 0.000 2.383 336 S HA -0.274 4.201 4.470 0.009 0.000 0.229 336 S C 1.897 176.184 174.600 -0.522 0.000 1.030 336 S CA 1.412 59.185 58.200 -0.710 0.000 1.002 336 S CB -1.300 61.179 63.200 -1.203 0.000 0.829 336 S HN 0.476 nan 8.310 nan 0.000 0.467 337 Y N 1.962 122.084 120.300 -0.298 0.000 2.337 337 Y HA 0.151 4.707 4.550 0.009 0.000 0.293 337 Y C 2.777 178.587 175.900 -0.149 0.000 1.123 337 Y CA 0.994 59.013 58.100 -0.135 0.000 1.201 337 Y CB -0.265 38.204 38.460 0.016 0.000 1.011 337 Y HN 0.197 nan 8.280 nan 0.000 0.545 338 E N 0.321 120.449 120.200 -0.119 0.000 2.118 338 E HA -0.173 4.182 4.350 0.009 0.000 0.195 338 E C 2.255 178.718 176.600 -0.228 0.000 0.992 338 E CA 0.985 57.268 56.400 -0.195 0.000 0.804 338 E CB -0.483 28.994 29.700 -0.372 0.000 0.741 338 E HN 0.485 nan 8.360 nan 0.000 0.458 339 L N 0.580 121.559 121.223 -0.406 0.000 2.017 339 L HA -0.166 4.179 4.340 0.009 0.000 0.208 339 L C 2.506 179.351 176.870 -0.042 0.000 1.073 339 L CA 1.159 55.770 54.840 -0.381 0.000 0.745 339 L CB -0.517 41.152 42.059 -0.650 0.000 0.894 339 L HN 0.023 nan 8.230 nan 0.000 0.432 340 S N -0.192 115.470 115.700 -0.063 0.000 2.368 340 S HA -0.180 4.295 4.470 0.009 0.000 0.225 340 S C 1.937 176.581 174.600 0.074 0.000 1.030 340 S CA 1.226 59.441 58.200 0.025 0.000 0.999 340 S CB -0.166 63.042 63.200 0.014 0.000 0.844 340 S HN 0.329 nan 8.310 nan 0.000 0.459 341 K N 0.938 121.382 120.400 0.073 0.000 2.020 341 K HA -0.058 4.268 4.320 0.009 0.000 0.212 341 K C 1.846 178.497 176.600 0.084 0.000 1.050 341 K CA 1.173 57.504 56.287 0.072 0.000 0.929 341 K CB -0.469 32.066 32.500 0.058 0.000 0.714 341 K HN 0.317 nan 8.250 nan 0.000 0.443 342 L N 0.807 122.104 121.223 0.123 0.000 2.549 342 L HA -0.111 4.234 4.340 0.009 0.000 0.229 342 L C 1.296 178.259 176.870 0.156 0.000 1.158 342 L CA 0.809 55.748 54.840 0.166 0.000 0.842 342 L CB -0.116 42.123 42.059 0.300 0.000 0.952 342 L HN 0.205 nan 8.230 nan 0.000 0.452 343 E N -1.056 119.236 120.200 0.153 0.000 2.501 343 E HA 0.089 4.444 4.350 0.009 0.000 0.201 343 E C 0.347 176.989 176.600 0.070 0.000 1.016 343 E CA -0.094 56.377 56.400 0.118 0.000 0.920 343 E CB 0.592 30.386 29.700 0.158 0.000 1.023 343 E HN 0.182 nan 8.360 nan 0.000 0.474 344 S N 0.806 116.542 115.700 0.060 0.000 3.549 344 S HA -0.185 4.290 4.470 0.009 0.000 0.366 344 S C -0.059 174.564 174.600 0.037 0.000 1.012 344 S CA 1.309 59.533 58.200 0.040 0.000 1.141 344 S CB -1.361 61.855 63.200 0.027 0.000 0.910 344 S HN 0.392 nan 8.310 nan 0.000 0.471 345 T N 0.186 114.769 114.554 0.048 0.000 2.906 345 T HA 0.647 5.002 4.350 0.009 0.000 0.295 345 T C 0.052 174.783 174.700 0.051 0.000 1.061 345 T CA -0.164 61.961 62.100 0.042 0.000 1.000 345 T CB 1.504 70.397 68.868 0.042 0.000 1.103 345 T HN 0.624 nan 8.240 nan 0.000 0.486 346 V N 1.328 121.267 119.914 0.042 0.000 2.904 346 V HA 1.024 5.149 4.120 0.009 0.000 0.305 346 V C 0.482 176.609 176.094 0.056 0.000 1.067 346 V CA -0.217 62.118 62.300 0.059 0.000 1.044 346 V CB 0.912 32.755 31.823 0.032 0.000 1.050 346 V HN 1.165 nan 8.190 nan 0.000 0.475 347 G N 0.792 109.648 108.800 0.093 0.000 2.698 347 G HA2 0.613 4.578 3.960 0.009 0.000 0.293 347 G HA3 0.613 4.578 3.960 0.009 0.000 0.293 347 G C -1.332 173.612 174.900 0.073 0.000 1.437 347 G CA -0.240 44.879 45.100 0.032 0.000 0.852 347 G HN 1.133 nan 8.290 nan 0.000 0.499 348 S N 0.639 116.344 115.700 0.008 0.000 2.536 348 S HA 0.790 5.265 4.470 0.009 0.000 0.271 348 S C -2.865 171.705 174.600 -0.049 0.000 1.134 348 S CA -1.065 57.158 58.200 0.037 0.000 0.897 348 S CB 2.482 65.701 63.200 0.030 0.000 1.094 348 S HN 0.497 nan 8.310 nan 0.000 0.473 349 P HA 0.086 nan 4.420 nan 0.000 0.269 349 P C -0.581 176.664 177.300 -0.092 0.000 1.215 349 P CA -0.092 62.912 63.100 -0.160 0.000 0.780 349 P CB 0.279 31.721 31.700 -0.430 0.000 0.898 350 E N 1.627 121.800 120.200 -0.045 0.000 2.465 350 E HA -0.029 4.327 4.350 0.009 0.000 0.260 350 E C -0.332 176.249 176.600 -0.031 0.000 0.980 350 E CA 0.114 56.503 56.400 -0.019 0.000 0.927 350 E CB 0.288 29.997 29.700 0.014 0.000 0.934 350 E HN 0.172 nan 8.360 nan 0.000 0.459 351 K N 4.144 124.527 120.400 -0.027 0.000 2.098 351 K HA 0.350 4.675 4.320 0.009 0.000 0.261 351 K C -2.178 174.399 176.600 -0.038 0.000 0.987 351 K CA -1.397 54.873 56.287 -0.028 0.000 0.916 351 K CB 0.714 33.201 32.500 -0.021 0.000 1.039 351 K HN 0.378 nan 8.250 nan 0.000 0.455 352 P HA 0.284 nan 4.420 nan 0.000 0.284 352 P C -0.888 176.418 177.300 0.010 0.000 1.258 352 P CA -0.552 62.529 63.100 -0.033 0.000 0.824 352 P CB 0.733 32.392 31.700 -0.069 0.000 1.038 353 L N 1.308 122.546 121.223 0.025 0.000 2.371 353 L HA 0.256 4.602 4.340 0.009 0.000 0.272 353 L C 1.354 178.283 176.870 0.099 0.000 1.124 353 L CA -0.519 54.352 54.840 0.052 0.000 0.816 353 L CB 0.813 42.889 42.059 0.028 0.000 1.129 353 L HN 0.533 nan 8.230 nan 0.000 0.448 354 S N 0.060 115.838 115.700 0.129 0.000 2.624 354 S HA 0.080 4.555 4.470 0.009 0.000 0.263 354 S C 0.621 175.298 174.600 0.127 0.000 1.287 354 S CA -0.746 57.543 58.200 0.148 0.000 0.990 354 S CB 1.023 64.325 63.200 0.170 0.000 0.950 354 S HN 0.602 nan 8.310 nan 0.000 0.561 355 D N 0.738 121.212 120.400 0.124 0.000 2.133 355 D HA -0.092 4.553 4.640 0.009 0.000 0.195 355 D C 1.794 178.154 176.300 0.100 0.000 0.997 355 D CA 1.334 55.395 54.000 0.101 0.000 0.840 355 D CB -0.388 40.465 40.800 0.088 0.000 0.947 355 D HN 0.529 nan 8.370 nan 0.000 0.452 356 L N 0.226 121.522 121.223 0.122 0.000 2.156 356 L HA 0.022 4.367 4.340 0.009 0.000 0.208 356 L C 2.573 179.503 176.870 0.101 0.000 1.095 356 L CA 1.001 55.910 54.840 0.115 0.000 0.770 356 L CB -0.536 41.620 42.059 0.161 0.000 0.914 356 L HN 0.048 nan 8.230 nan 0.000 0.439 357 G N 0.240 109.115 108.800 0.124 0.000 2.421 357 G HA2 -0.220 3.746 3.960 0.009 0.000 0.216 357 G HA3 -0.220 3.746 3.960 0.009 0.000 0.216 357 G C 1.686 176.681 174.900 0.158 0.000 1.171 357 G CA 0.466 45.655 45.100 0.149 0.000 0.775 357 G HN 0.264 nan 8.290 nan 0.000 0.543 358 K N -0.091 120.374 120.400 0.109 0.000 2.032 358 K HA 0.027 4.353 4.320 0.009 0.000 0.209 358 K C 2.532 179.170 176.600 0.064 0.000 1.048 358 K CA 0.963 57.303 56.287 0.089 0.000 0.927 358 K CB -0.366 32.189 32.500 0.091 0.000 0.712 358 K HN 0.245 nan 8.250 nan 0.000 0.441 359 L N 0.760 122.018 121.223 0.058 0.000 2.042 359 L HA -0.240 4.106 4.340 0.009 0.000 0.210 359 L C 2.451 179.317 176.870 -0.006 0.000 1.076 359 L CA 1.191 56.052 54.840 0.036 0.000 0.749 359 L CB -0.415 41.666 42.059 0.037 0.000 0.893 359 L HN 0.144 nan 8.230 nan 0.000 0.432 360 S N -1.388 114.294 115.700 -0.030 0.000 2.355 360 S HA -0.171 4.304 4.470 0.009 0.000 0.222 360 S C 1.886 176.338 174.600 -0.247 0.000 1.031 360 S CA 1.145 59.269 58.200 -0.126 0.000 0.993 360 S CB -0.401 62.704 63.200 -0.158 0.000 0.859 360 S HN 0.282 nan 8.310 nan 0.000 0.453 361 Y N 1.521 121.609 120.300 -0.352 0.000 2.114 361 Y HA -0.116 4.439 4.550 0.008 0.000 0.284 361 Y C 2.770 178.191 175.900 -0.799 0.000 1.143 361 Y CA 1.533 59.153 58.100 -0.800 0.000 1.135 361 Y CB -0.329 37.420 38.460 -1.185 0.000 0.980 361 Y HN 0.037 nan 8.280 nan 0.000 0.499 362 R N 0.050 120.418 120.500 -0.220 0.000 2.103 362 R HA -0.172 4.174 4.340 0.009 0.000 0.242 362 R C 2.598 178.968 176.300 0.118 0.000 1.142 362 R CA 1.691 57.856 56.100 0.109 0.000 0.960 362 R CB -0.921 29.475 30.300 0.161 0.000 0.858 362 R HN 0.216 nan 8.270 nan 0.000 0.439 363 S N -1.065 114.659 115.700 0.040 0.000 2.368 363 S HA -0.205 4.270 4.470 0.009 0.000 0.225 363 S C 1.796 176.459 174.600 0.105 0.000 1.030 363 S CA 1.338 59.571 58.200 0.055 0.000 0.999 363 S CB -0.546 62.651 63.200 -0.005 0.000 0.844 363 S HN 0.568 nan 8.310 nan 0.000 0.459 364 Y N 0.741 120.999 120.300 -0.070 0.000 2.163 364 Y HA -0.106 4.449 4.550 0.009 0.000 0.288 364 Y C 1.980 178.014 175.900 0.223 0.000 1.136 364 Y CA 1.914 60.033 58.100 0.032 0.000 1.147 364 Y CB -0.611 37.740 38.460 -0.181 0.000 0.987 364 Y HN 0.342 nan 8.280 nan 0.000 0.509 365 W N 0.546 121.878 121.300 0.053 0.000 2.358 365 W HA -0.158 4.507 4.660 0.008 0.000 0.303 365 W C 2.710 179.161 176.519 -0.113 0.000 1.208 365 W CA 1.545 58.828 57.345 -0.102 0.000 1.274 365 W CB -1.450 28.044 29.460 0.057 0.000 1.138 365 W HN 0.120 nan 8.180 nan 0.000 0.515 366 S N -0.433 115.411 115.700 0.240 0.000 2.359 366 S HA -0.244 4.231 4.470 0.009 0.000 0.224 366 S C 1.394 176.105 174.600 0.186 0.000 1.035 366 S CA 1.803 60.111 58.200 0.179 0.000 1.018 366 S CB -1.064 62.259 63.200 0.205 0.000 0.876 366 S HN 0.436 nan 8.310 nan 0.000 0.448 367 W N 2.597 123.907 121.300 0.018 0.000 2.338 367 W HA -0.154 4.511 4.660 0.008 0.000 0.304 367 W C 1.902 178.412 176.519 -0.015 0.000 1.212 367 W CA 1.064 58.440 57.345 0.051 0.000 1.264 367 W CB -0.760 28.639 29.460 -0.102 0.000 1.142 367 W HN 0.018 nan 8.180 nan 0.000 0.512 368 V N 1.507 121.115 119.914 -0.511 0.000 2.261 368 V HA -0.339 3.786 4.120 0.009 0.000 0.246 368 V C 2.471 178.296 176.094 -0.449 0.000 1.047 368 V CA 2.171 64.017 62.300 -0.757 0.000 1.015 368 V CB -1.128 30.279 31.823 -0.693 0.000 0.642 368 V HN 0.267 nan 8.190 nan 0.000 0.446 369 L N -0.872 120.192 121.223 -0.265 0.000 2.056 369 L HA -0.167 4.178 4.340 0.009 0.000 0.207 369 L C 2.430 179.199 176.870 -0.168 0.000 1.078 369 L CA 1.471 56.193 54.840 -0.196 0.000 0.749 369 L CB -0.555 41.422 42.059 -0.137 0.000 0.901 369 L HN 0.316 nan 8.230 nan 0.000 0.433 370 L N -0.606 120.543 121.223 -0.122 0.000 2.093 370 L HA -0.170 4.175 4.340 0.009 0.000 0.208 370 L C 2.739 179.512 176.870 -0.162 0.000 1.085 370 L CA 0.932 55.705 54.840 -0.111 0.000 0.755 370 L CB -0.430 41.602 42.059 -0.045 0.000 0.904 370 L HN 0.263 nan 8.230 nan 0.000 0.435 371 E N 0.178 120.249 120.200 -0.216 0.000 2.110 371 E HA -0.178 4.177 4.350 0.009 0.000 0.193 371 E C 2.263 178.766 176.600 -0.163 0.000 0.988 371 E CA 1.234 57.504 56.400 -0.218 0.000 0.804 371 E CB -0.051 29.413 29.700 -0.393 0.000 0.745 371 E HN 0.543 nan 8.360 nan 0.000 0.458 372 I N 0.556 121.015 120.570 -0.184 0.000 2.233 372 I HA -0.216 3.959 4.170 0.009 0.000 0.243 372 I C 2.289 178.371 176.117 -0.057 0.000 1.093 372 I CA 0.660 61.886 61.300 -0.123 0.000 1.380 372 I CB -0.128 37.757 38.000 -0.193 0.000 1.067 372 I HN 0.021 nan 8.210 nan 0.000 0.413 373 L N 0.218 121.389 121.223 -0.088 0.000 2.362 373 L HA -0.123 4.222 4.340 0.009 0.000 0.219 373 L C 2.610 179.462 176.870 -0.029 0.000 1.134 373 L CA 0.704 55.513 54.840 -0.053 0.000 0.807 373 L CB -0.468 41.544 42.059 -0.079 0.000 0.927 373 L HN 0.214 nan 8.230 nan 0.000 0.447 374 R N -0.118 120.353 120.500 -0.048 0.000 2.100 374 R HA -0.082 4.263 4.340 0.009 0.000 0.220 374 R C 1.183 177.474 176.300 -0.014 0.000 1.091 374 R CA 1.216 57.288 56.100 -0.046 0.000 0.986 374 R CB 0.206 30.458 30.300 -0.080 0.000 0.888 374 R HN 0.335 nan 8.270 nan 0.000 0.444 375 D N -0.804 119.601 120.400 0.008 0.000 2.379 375 D HA -0.036 4.609 4.640 0.009 0.000 0.218 375 D C 0.049 176.377 176.300 0.046 0.000 1.006 375 D CA 0.107 54.118 54.000 0.019 0.000 0.893 375 D CB 0.031 40.841 40.800 0.017 0.000 1.019 375 D HN -0.014 nan 8.370 nan 0.000 0.503 376 F N 2.511 122.425 119.950 -0.061 0.000 2.541 376 F HA 0.061 4.593 4.527 0.009 0.000 0.378 376 F C 1.011 176.783 175.800 -0.047 0.000 1.068 376 F CA -0.039 57.928 58.000 -0.055 0.000 1.199 376 F CB 0.436 39.399 39.000 -0.063 0.000 1.091 376 F HN -0.362 nan 8.300 nan 0.000 0.555 377 R N 4.913 125.126 120.500 -0.479 0.000 2.755 377 R HA 0.532 4.877 4.340 0.009 0.000 0.268 377 R C -0.423 175.631 176.300 -0.411 0.000 1.295 377 R CA 0.049 55.958 56.100 -0.318 0.000 1.379 377 R CB -0.316 29.835 30.300 -0.249 0.000 1.170 377 R HN 0.921 nan 8.270 nan 0.000 0.584 378 G N 0.318 109.028 108.800 -0.149 0.000 2.349 378 G HA2 0.056 4.021 3.960 0.009 0.000 0.294 378 G HA3 0.056 4.021 3.960 0.009 0.000 0.294 378 G C -1.293 173.752 174.900 0.243 0.000 1.380 378 G CA -0.734 44.382 45.100 0.027 0.000 0.811 378 G HN 0.159 nan 8.290 nan 0.000 0.519 379 T N 0.933 115.600 114.554 0.189 0.000 2.832 379 T HA 0.562 4.917 4.350 0.009 0.000 0.296 379 T C 0.001 174.762 174.700 0.102 0.000 0.968 379 T CA 0.177 62.345 62.100 0.114 0.000 1.107 379 T CB 0.712 69.610 68.868 0.050 0.000 0.916 379 T HN 0.396 nan 8.240 nan 0.000 0.517 380 L N 3.482 124.710 121.223 0.007 0.000 2.349 380 L HA 0.442 4.787 4.340 0.009 0.000 0.278 380 L C 0.549 177.362 176.870 -0.094 0.000 0.996 380 L CA -0.748 54.026 54.840 -0.109 0.000 0.825 380 L CB 1.750 43.679 42.059 -0.216 0.000 1.243 380 L HN 0.740 nan 8.230 nan 0.000 0.412 381 S N 2.170 117.813 115.700 -0.095 0.000 2.646 381 S HA 0.450 4.926 4.470 0.009 0.000 0.276 381 S C 1.196 175.734 174.600 -0.104 0.000 1.222 381 S CA -0.787 57.362 58.200 -0.084 0.000 1.014 381 S CB 1.387 64.548 63.200 -0.065 0.000 0.991 381 S HN 0.531 nan 8.310 nan 0.000 0.533 382 I N 1.258 121.773 120.570 -0.091 0.000 2.315 382 I HA -0.255 3.920 4.170 0.009 0.000 0.251 382 I C 2.303 178.360 176.117 -0.100 0.000 1.125 382 I CA 1.433 62.675 61.300 -0.098 0.000 1.392 382 I CB -0.477 37.478 38.000 -0.076 0.000 1.065 382 I HN 0.734 nan 8.210 nan 0.000 0.424 383 K N 0.648 120.997 120.400 -0.084 0.000 2.026 383 K HA -0.177 4.149 4.320 0.009 0.000 0.208 383 K C 1.707 178.253 176.600 -0.090 0.000 1.048 383 K CA 1.651 57.892 56.287 -0.075 0.000 0.929 383 K CB -0.311 32.154 32.500 -0.059 0.000 0.713 383 K HN 0.335 nan 8.250 nan 0.000 0.439 384 D N 1.238 121.572 120.400 -0.110 0.000 2.097 384 D HA -0.148 4.497 4.640 0.009 0.000 0.195 384 D C 2.076 178.273 176.300 -0.172 0.000 0.989 384 D CA 1.117 55.032 54.000 -0.140 0.000 0.827 384 D CB -0.264 40.427 40.800 -0.182 0.000 0.966 384 D HN 0.124 nan 8.370 nan 0.000 0.456 385 L N 0.789 121.897 121.223 -0.192 0.000 2.042 385 L HA -0.197 4.148 4.340 0.009 0.000 0.210 385 L C 2.696 179.468 176.870 -0.163 0.000 1.076 385 L CA 0.964 55.682 54.840 -0.203 0.000 0.749 385 L CB -0.476 41.464 42.059 -0.200 0.000 0.893 385 L HN -0.002 nan 8.230 nan 0.000 0.432 386 S N -0.672 114.948 115.700 -0.133 0.000 2.356 386 S HA -0.251 4.224 4.470 0.009 0.000 0.223 386 S C 1.995 176.553 174.600 -0.070 0.000 1.032 386 S CA 1.515 59.655 58.200 -0.101 0.000 1.005 386 S CB -0.093 63.057 63.200 -0.083 0.000 0.867 386 S HN 0.445 nan 8.310 nan 0.000 0.449 387 Q N -0.305 119.453 119.800 -0.070 0.000 2.167 387 Q HA -0.010 4.335 4.340 0.009 0.000 0.202 387 Q C 2.232 178.202 176.000 -0.051 0.000 0.970 387 Q CA 1.468 57.242 55.803 -0.048 0.000 0.855 387 Q CB -0.158 28.552 28.738 -0.046 0.000 0.911 387 Q HN 0.593 nan 8.270 nan 0.000 0.438 388 M N -0.596 118.951 119.600 -0.088 0.000 2.254 388 M HA -0.093 4.392 4.480 0.009 0.000 0.265 388 M C 1.936 178.190 176.300 -0.078 0.000 1.066 388 M CA 1.625 56.869 55.300 -0.093 0.000 1.123 388 M CB 0.168 32.674 32.600 -0.156 0.000 1.388 388 M HN 0.253 nan 8.290 nan 0.000 0.425 389 T N -5.560 108.943 114.554 -0.086 0.000 2.959 389 T HA 0.248 4.603 4.350 0.009 0.000 0.254 389 T C 0.926 175.622 174.700 -0.006 0.000 1.003 389 T CA 0.377 62.425 62.100 -0.087 0.000 0.950 389 T CB 0.338 69.100 68.868 -0.176 0.000 1.090 389 T HN 0.234 nan 8.240 nan 0.000 0.503 390 S N 0.387 116.107 115.700 0.032 0.000 3.127 390 S HA -0.130 4.346 4.470 0.009 0.000 0.281 390 S C 0.223 174.955 174.600 0.220 0.000 1.293 390 S CA 0.570 58.855 58.200 0.141 0.000 1.156 390 S CB -2.035 61.308 63.200 0.239 0.000 1.389 390 S HN 0.755 nan 8.310 nan 0.000 0.672 391 I N 2.741 123.329 120.570 0.028 0.000 2.575 391 I HA 0.184 4.359 4.170 0.009 0.000 0.285 391 I C 1.326 177.400 176.117 -0.072 0.000 1.085 391 I CA -0.091 61.188 61.300 -0.037 0.000 1.403 391 I CB 0.836 38.644 38.000 -0.320 0.000 1.409 391 I HN 0.272 nan 8.210 nan 0.000 0.557 392 T N 1.588 116.095 114.554 -0.077 0.000 2.856 392 T HA 0.076 4.431 4.350 0.009 0.000 0.306 392 T C 0.778 175.383 174.700 -0.159 0.000 1.062 392 T CA -0.428 61.615 62.100 -0.094 0.000 1.083 392 T CB 1.009 69.831 68.868 -0.076 0.000 0.984 392 T HN 0.636 nan 8.240 nan 0.000 0.542 393 Q N 0.829 120.562 119.800 -0.111 0.000 2.135 393 Q HA -0.167 4.178 4.340 0.009 0.000 0.204 393 Q C 2.220 178.146 176.000 -0.122 0.000 0.981 393 Q CA 1.547 57.285 55.803 -0.108 0.000 0.856 393 Q CB -0.193 28.505 28.738 -0.066 0.000 0.902 393 Q HN 0.635 nan 8.270 nan 0.000 0.425 394 N N 0.817 119.447 118.700 -0.116 0.000 2.043 394 N HA -0.154 4.591 4.740 0.009 0.000 0.193 394 N C 1.277 176.659 175.510 -0.213 0.000 1.037 394 N CA 1.427 54.406 53.050 -0.119 0.000 0.851 394 N CB -0.387 38.049 38.487 -0.085 0.000 1.027 394 N HN 0.228 nan 8.380 nan 0.000 0.422 395 D N 0.586 120.775 120.400 -0.351 0.000 2.144 395 D HA -0.060 4.585 4.640 0.009 0.000 0.199 395 D C 2.127 178.036 176.300 -0.651 0.000 0.984 395 D CA 0.433 54.011 54.000 -0.703 0.000 0.834 395 D CB -0.202 39.872 40.800 -1.211 0.000 0.955 395 D HN 0.296 nan 8.370 nan 0.000 0.465 396 I N 0.655 120.950 120.570 -0.458 0.000 2.142 396 I HA -0.242 3.933 4.170 0.009 0.000 0.240 396 I C 2.412 178.404 176.117 -0.209 0.000 1.078 396 I CA 0.753 61.861 61.300 -0.319 0.000 1.343 396 I CB -0.083 37.771 38.000 -0.242 0.000 1.046 396 I HN -0.069 nan 8.210 nan 0.000 0.405 397 I N 0.400 120.869 120.570 -0.167 0.000 2.127 397 I HA -0.350 3.825 4.170 0.009 0.000 0.241 397 I C 2.762 178.800 176.117 -0.131 0.000 1.075 397 I CA 1.990 63.216 61.300 -0.123 0.000 1.334 397 I CB -0.430 37.522 38.000 -0.079 0.000 1.040 397 I HN 0.330 nan 8.210 nan 0.000 0.405 398 S N -0.525 115.098 115.700 -0.127 0.000 2.402 398 S HA -0.164 4.312 4.470 0.009 0.000 0.229 398 S C 1.973 176.565 174.600 -0.014 0.000 1.021 398 S CA 1.641 59.801 58.200 -0.066 0.000 0.974 398 S CB -0.933 62.247 63.200 -0.033 0.000 0.800 398 S HN 0.382 nan 8.310 nan 0.000 0.484 399 T N 3.297 117.833 114.554 -0.030 0.000 2.708 399 T HA 0.068 4.423 4.350 0.009 0.000 0.266 399 T C 1.733 176.423 174.700 -0.016 0.000 1.037 399 T CA 1.602 63.725 62.100 0.039 0.000 1.146 399 T CB -0.602 68.290 68.868 0.041 0.000 0.865 399 T HN 0.328 nan 8.240 nan 0.000 0.435 400 L N 0.714 121.896 121.223 -0.069 0.000 2.083 400 L HA -0.157 4.188 4.340 0.009 0.000 0.209 400 L C 2.910 179.736 176.870 -0.075 0.000 1.083 400 L CA 1.336 56.122 54.840 -0.089 0.000 0.752 400 L CB -0.625 41.373 42.059 -0.102 0.000 0.899 400 L HN 0.336 nan 8.230 nan 0.000 0.433 401 Q N -0.227 119.542 119.800 -0.052 0.000 2.096 401 Q HA -0.206 4.139 4.340 0.009 0.000 0.204 401 Q C 2.444 178.459 176.000 0.025 0.000 0.982 401 Q CA 2.093 57.892 55.803 -0.007 0.000 0.850 401 Q CB -0.142 28.601 28.738 0.009 0.000 0.901 401 Q HN 0.625 nan 8.270 nan 0.000 0.422 402 S N 0.076 115.792 115.700 0.027 0.000 2.453 402 S HA -0.027 4.448 4.470 0.009 0.000 0.231 402 S C 1.605 176.222 174.600 0.028 0.000 1.005 402 S CA 0.541 58.774 58.200 0.055 0.000 0.949 402 S CB -0.131 63.120 63.200 0.084 0.000 0.774 402 S HN 0.282 nan 8.310 nan 0.000 0.510 403 L N 1.171 122.342 121.223 -0.086 0.000 2.627 403 L HA 0.274 4.619 4.340 0.009 0.000 0.232 403 L C 0.114 176.773 176.870 -0.352 0.000 1.150 403 L CA -0.222 54.387 54.840 -0.385 0.000 0.917 403 L CB -0.889 40.921 42.059 -0.415 0.000 1.104 403 L HN 0.174 nan 8.230 nan 0.000 0.445 404 N N 0.092 118.760 118.700 -0.055 0.000 2.725 404 N HA -0.239 4.506 4.740 0.009 0.000 0.249 404 N C 0.318 175.822 175.510 -0.010 0.000 1.103 404 N CA 1.184 54.256 53.050 0.038 0.000 0.707 404 N CB -1.015 37.569 38.487 0.162 0.000 1.043 404 N HN 0.379 nan 8.380 nan 0.000 0.553 405 M N -0.661 118.897 119.600 -0.070 0.000 2.771 405 M HA 0.236 4.721 4.480 0.009 0.000 0.341 405 M C -0.562 175.684 176.300 -0.090 0.000 1.226 405 M CA 0.011 55.265 55.300 -0.077 0.000 0.955 405 M CB 0.878 33.414 32.600 -0.106 0.000 1.318 405 M HN -0.159 nan 8.290 nan 0.000 0.514 406 V N 0.617 120.468 119.914 -0.105 0.000 2.569 406 V HA 0.392 4.517 4.120 0.009 0.000 0.301 406 V C -0.357 175.552 176.094 -0.309 0.000 1.044 406 V CA -0.937 61.234 62.300 -0.215 0.000 0.874 406 V CB 2.387 34.048 31.823 -0.270 0.000 1.002 406 V HN 0.260 nan 8.190 nan 0.000 0.424 407 K N 3.083 123.307 120.400 -0.293 0.000 2.168 407 K HA 0.710 5.035 4.320 0.009 0.000 0.239 407 K C -1.666 174.705 176.600 -0.381 0.000 0.999 407 K CA -0.774 55.388 56.287 -0.208 0.000 0.900 407 K CB 1.952 34.440 32.500 -0.021 0.000 1.111 407 K HN 0.556 nan 8.250 nan 0.000 0.452 408 Y N 0.546 120.932 120.300 0.144 0.000 2.326 408 Y HA 0.238 4.793 4.550 0.008 0.000 0.329 408 Y C -0.859 175.179 175.900 0.229 0.000 0.973 408 Y CA -0.723 57.475 58.100 0.164 0.000 1.162 408 Y CB 1.314 39.839 38.460 0.109 0.000 1.147 408 Y HN 0.494 nan 8.280 nan 0.000 0.456 409 W N 6.022 127.397 121.300 0.125 0.000 2.554 409 W HA 0.340 5.005 4.660 0.008 0.000 0.324 409 W C -0.636 175.920 176.519 0.062 0.000 1.018 409 W CA -1.342 56.045 57.345 0.070 0.000 1.243 409 W CB 1.286 30.761 29.460 0.024 0.000 1.345 409 W HN 0.668 nan 8.180 nan 0.000 0.441 410 K N 4.317 124.425 120.400 -0.487 0.000 3.156 410 K HA -0.262 4.063 4.320 0.009 0.000 0.266 410 K C 0.916 177.447 176.600 -0.115 0.000 0.966 410 K CA 1.228 57.283 56.287 -0.387 0.000 0.719 410 K CB -1.407 30.789 32.500 -0.506 0.000 1.333 410 K HN 1.047 nan 8.250 nan 0.000 0.468 411 G N -0.193 108.598 108.800 -0.015 0.000 2.900 411 G HA2 -0.382 3.583 3.960 0.009 0.000 0.223 411 G HA3 -0.382 3.583 3.960 0.009 0.000 0.223 411 G C 0.107 175.103 174.900 0.160 0.000 1.293 411 G CA 0.432 45.567 45.100 0.059 0.000 0.792 411 G HN 0.423 nan 8.290 nan 0.000 0.527 412 Q N 2.235 122.096 119.800 0.102 0.000 2.364 412 Q HA 0.324 4.669 4.340 0.009 0.000 0.267 412 Q C 0.171 176.233 176.000 0.102 0.000 0.999 412 Q CA 0.148 55.979 55.803 0.047 0.000 0.886 412 Q CB 0.303 29.035 28.738 -0.010 0.000 1.243 412 Q HN 0.826 nan 8.270 nan 0.000 0.415 413 H N -0.006 119.109 119.070 0.074 0.000 2.488 413 H HA 0.474 5.035 4.556 0.008 0.000 0.322 413 H C -0.487 174.776 175.328 -0.108 0.000 1.078 413 H CA -0.847 55.144 56.048 -0.095 0.000 1.260 413 H CB 0.455 30.123 29.762 -0.156 0.000 1.425 413 H HN 0.295 nan 8.280 nan 0.000 0.471 414 V N 1.839 121.715 119.914 -0.062 0.000 2.628 414 V HA 0.434 4.559 4.120 0.009 0.000 0.306 414 V C 0.670 176.713 176.094 -0.085 0.000 1.045 414 V CA -1.176 61.084 62.300 -0.065 0.000 0.905 414 V CB 1.121 32.910 31.823 -0.055 0.000 0.997 414 V HN 0.700 nan 8.190 nan 0.000 0.436 418 T N 1.887 116.433 114.554 -0.014 0.000 2.907 418 T HA 0.636 4.991 4.350 0.009 0.000 0.292 418 T C -1.881 172.818 174.700 -0.002 0.000 1.043 418 T CA -1.972 60.124 62.100 -0.007 0.000 1.003 418 T CB 2.620 71.488 68.868 0.000 0.000 1.084 418 T HN 0.411 nan 8.240 nan 0.000 0.483 419 P HA -0.111 nan 4.420 nan 0.000 0.219 419 P C 1.215 178.516 177.300 0.002 0.000 1.146 419 P CA 0.979 64.076 63.100 -0.005 0.000 0.808 419 P CB 0.293 31.988 31.700 -0.008 0.000 0.779 420 K N 0.145 120.550 120.400 0.009 0.000 2.025 420 K HA -0.063 4.262 4.320 0.009 0.000 0.207 420 K C 2.295 178.918 176.600 0.039 0.000 1.049 420 K CA 0.946 57.243 56.287 0.016 0.000 0.933 420 K CB -0.511 31.998 32.500 0.015 0.000 0.714 420 K HN 0.057 nan 8.250 nan 0.000 0.438 421 L N 0.656 121.914 121.223 0.059 0.000 2.083 421 L HA -0.167 4.178 4.340 0.009 0.000 0.209 421 L C 2.325 179.296 176.870 0.168 0.000 1.083 421 L CA 0.689 55.611 54.840 0.136 0.000 0.752 421 L CB -0.255 41.864 42.059 0.100 0.000 0.899 421 L HN 0.045 nan 8.230 nan 0.000 0.433 422 V N -0.327 119.623 119.914 0.059 0.000 2.307 422 V HA -0.284 3.842 4.120 0.009 0.000 0.245 422 V C 2.468 178.570 176.094 0.013 0.000 1.045 422 V CA 1.922 64.233 62.300 0.019 0.000 1.024 422 V CB -0.473 31.334 31.823 -0.026 0.000 0.651 422 V HN 0.489 nan 8.190 nan 0.000 0.449 423 E N 0.214 120.416 120.200 0.004 0.000 2.058 423 E HA -0.277 4.078 4.350 0.009 0.000 0.194 423 E C 2.227 178.823 176.600 -0.007 0.000 0.997 423 E CA 1.829 58.220 56.400 -0.014 0.000 0.801 423 E CB -0.072 29.622 29.700 -0.010 0.000 0.746 423 E HN 0.705 nan 8.360 nan 0.000 0.450 424 E N -0.519 119.685 120.200 0.005 0.000 2.051 424 E HA -0.192 4.163 4.350 0.009 0.000 0.192 424 E C 2.191 178.744 176.600 -0.078 0.000 0.991 424 E CA 1.050 57.422 56.400 -0.047 0.000 0.799 424 E CB -0.166 29.484 29.700 -0.084 0.000 0.748 424 E HN 0.458 nan 8.360 nan 0.000 0.449 425 H N -0.261 118.810 119.070 0.001 0.000 2.495 425 H HA -0.046 4.515 4.556 0.009 0.000 0.287 425 H C 2.092 177.438 175.328 0.029 0.000 1.033 425 H CA 0.605 56.671 56.048 0.029 0.000 1.307 425 H CB 0.213 29.993 29.762 0.031 0.000 1.401 425 H HN 0.094 nan 8.280 nan 0.000 0.555 426 L N 0.840 122.073 121.223 0.017 0.000 2.201 426 L HA -0.129 4.216 4.340 0.009 0.000 0.212 426 L C 1.969 178.867 176.870 0.046 0.000 1.105 426 L CA 1.565 56.301 54.840 -0.172 0.000 0.775 426 L CB 0.013 41.907 42.059 -0.276 0.000 0.913 426 L HN 0.045 nan 8.230 nan 0.000 0.440 427 K N -1.989 118.444 120.400 0.055 0.000 2.361 427 K HA 0.119 4.445 4.320 0.009 0.000 0.194 427 K C 1.054 177.702 176.600 0.080 0.000 1.032 427 K CA -0.049 56.281 56.287 0.072 0.000 1.048 427 K CB 0.424 32.940 32.500 0.026 0.000 0.842 427 K HN 0.134 nan 8.250 nan 0.000 0.526 428 S N 0.090 115.837 115.700 0.079 0.000 2.634 428 S HA 0.271 4.746 4.470 0.009 0.000 0.261 428 S C 1.094 175.761 174.600 0.112 0.000 1.271 428 S CA -0.183 58.055 58.200 0.063 0.000 0.985 428 S CB 1.164 64.370 63.200 0.010 0.000 0.968 428 S HN 0.272 nan 8.310 nan 0.000 0.568 429 A N 1.100 123.967 122.820 0.078 0.000 2.239 429 A HA 0.061 4.387 4.320 0.009 0.000 0.209 429 A C 1.886 179.527 177.584 0.095 0.000 1.171 429 A CA 0.884 52.964 52.037 0.071 0.000 0.768 429 A CB -0.563 18.463 19.000 0.044 0.000 0.790 429 A HN 0.884 nan 8.150 nan 0.000 0.478 430 Q N -1.891 117.997 119.800 0.146 0.000 2.432 430 Q HA 0.020 4.365 4.340 0.009 0.000 0.205 430 Q C -0.560 175.591 176.000 0.252 0.000 0.945 430 Q CA 0.276 56.194 55.803 0.192 0.000 0.924 430 Q CB 0.036 28.931 28.738 0.262 0.000 1.016 430 Q HN 0.669 nan 8.270 nan 0.000 0.503 431 Y N 1.639 122.011 120.300 0.120 0.000 2.341 431 Y HA 0.334 4.889 4.550 0.009 0.000 0.338 431 Y C -1.414 174.541 175.900 0.092 0.000 0.965 431 Y CA -0.931 57.246 58.100 0.129 0.000 1.108 431 Y CB 0.866 39.410 38.460 0.140 0.000 1.180 431 Y HN -0.208 nan 8.280 nan 0.000 0.458 432 K N 5.769 125.826 120.400 -0.572 0.000 2.588 432 K HA 0.258 4.583 4.320 0.009 0.000 0.250 432 K C -1.763 174.415 176.600 -0.702 0.000 0.972 432 K CA -0.914 55.065 56.287 -0.513 0.000 0.821 432 K CB 1.839 34.197 32.500 -0.237 0.000 1.249 432 K HN 0.710 nan 8.250 nan 0.000 0.442 433 K N 3.411 123.407 120.400 -0.674 0.000 2.379 433 K HA 0.203 4.529 4.320 0.009 0.000 0.284 433 K C -2.159 174.074 176.600 -0.612 0.000 1.044 433 K CA -1.410 54.463 56.287 -0.690 0.000 0.974 433 K CB 0.341 32.670 32.500 -0.285 0.000 0.962 433 K HN 0.297 nan 8.250 nan 0.000 0.474 434 P HA 0.007 nan 4.420 nan 0.000 0.264 434 P C -2.280 174.815 177.300 -0.342 0.000 1.193 434 P CA -0.997 61.772 63.100 -0.551 0.000 0.763 434 P CB 0.438 31.740 31.700 -0.663 0.000 0.810 435 P HA -0.043 nan 4.420 nan 0.000 0.217 435 P C 0.052 177.260 177.300 -0.154 0.000 1.150 435 P CA 1.352 64.341 63.100 -0.184 0.000 0.832 435 P CB 0.181 31.769 31.700 -0.187 0.000 0.787 436 I N -0.900 119.579 120.570 -0.152 0.000 2.436 436 I HA 0.274 4.450 4.170 0.009 0.000 0.289 436 I C -0.012 176.160 176.117 0.091 0.000 1.010 436 I CA -0.621 60.646 61.300 -0.055 0.000 1.098 436 I CB 2.104 39.999 38.000 -0.175 0.000 1.266 436 I HN -0.199 nan 8.210 nan 0.000 0.434 437 T N 2.448 117.105 114.554 0.171 0.000 2.863 437 T HA 0.594 4.949 4.350 0.009 0.000 0.285 437 T C -0.303 174.602 174.700 0.341 0.000 1.009 437 T CA -0.834 61.390 62.100 0.206 0.000 0.989 437 T CB 1.721 70.676 68.868 0.145 0.000 1.004 437 T HN 0.150 nan 8.240 nan 0.000 0.455 438 V N 3.120 123.149 119.914 0.192 0.000 2.485 438 V HA 0.172 4.297 4.120 0.009 0.000 0.287 438 V C 0.488 176.750 176.094 0.280 0.000 1.022 438 V CA -0.124 62.248 62.300 0.120 0.000 1.067 438 V CB 0.273 31.977 31.823 -0.198 0.000 0.967 438 V HN 0.951 nan 8.190 nan 0.000 0.479 439 D N 3.815 124.500 120.400 0.475 0.000 2.359 439 D HA 0.217 4.863 4.640 0.009 0.000 0.230 439 D C 1.137 177.643 176.300 0.344 0.000 1.118 439 D CA 0.012 54.223 54.000 0.352 0.000 0.844 439 D CB 1.773 42.752 40.800 0.297 0.000 1.059 439 D HN 0.451 nan 8.370 nan 0.000 0.493 440 S N 2.114 117.945 115.700 0.219 0.000 2.387 440 S HA -0.140 4.335 4.470 0.009 0.000 0.230 440 S C 2.045 176.740 174.600 0.158 0.000 1.035 440 S CA 1.059 59.361 58.200 0.170 0.000 1.014 440 S CB 0.080 63.347 63.200 0.113 0.000 0.836 440 S HN 0.551 nan 8.310 nan 0.000 0.466 441 V N 0.278 120.269 119.914 0.128 0.000 2.490 441 V HA -0.173 3.952 4.120 0.009 0.000 0.250 441 V C 2.022 178.157 176.094 0.069 0.000 1.061 441 V CA 1.188 63.542 62.300 0.089 0.000 1.064 441 V CB -0.955 30.909 31.823 0.069 0.000 0.670 441 V HN 0.563 nan 8.190 nan 0.000 0.461 442 C N -0.075 119.259 119.300 0.056 0.000 2.576 442 C HA 0.322 4.787 4.460 0.009 0.000 0.267 442 C C 0.881 175.816 174.990 -0.091 0.000 1.364 442 C CA -0.671 58.283 59.018 -0.108 0.000 1.723 442 C CB -1.360 26.187 27.740 -0.321 0.000 1.778 442 C HN 0.410 nan 8.230 nan 0.000 0.572 443 L N 2.855 124.189 121.223 0.185 0.000 2.281 443 L HA 0.250 4.595 4.340 0.009 0.000 0.285 443 L C 0.464 177.470 176.870 0.227 0.000 1.074 443 L CA 0.384 55.420 54.840 0.328 0.000 0.817 443 L CB 0.133 42.380 42.059 0.313 0.000 1.168 443 L HN 0.263 nan 8.230 nan 0.000 0.434 444 K N 4.132 124.682 120.400 0.250 0.000 2.682 444 K HA 0.326 4.651 4.320 0.009 0.000 0.189 444 K C -1.365 175.423 176.600 0.312 0.000 1.062 444 K CA -0.647 55.765 56.287 0.209 0.000 0.997 444 K CB 0.378 32.955 32.500 0.129 0.000 1.405 444 K HN 0.494 nan 8.250 nan 0.000 0.588 445 W N 1.907 123.265 121.300 0.097 0.000 2.998 445 W HA 0.568 5.232 4.660 0.007 0.000 0.335 445 W C -1.737 174.825 176.519 0.072 0.000 1.110 445 W CA -0.416 56.991 57.345 0.102 0.000 1.230 445 W CB 1.909 31.442 29.460 0.121 0.000 1.405 445 W HN 0.444 nan 8.180 nan 0.000 0.493 446 A N 7.280 129.746 122.820 -0.590 0.000 2.317 446 A HA 0.771 5.096 4.320 0.009 0.000 0.327 446 A C -2.504 174.229 177.584 -1.419 0.000 1.178 446 A CA -1.559 50.055 52.037 -0.705 0.000 0.817 446 A CB 0.742 19.532 19.000 -0.351 0.000 1.189 446 A HN 0.374 nan 8.150 nan 0.000 0.489 447 P HA 0.293 nan 4.420 nan 0.000 0.275 447 P C -2.366 174.675 177.300 -0.431 0.000 1.228 447 P CA -0.808 61.692 63.100 -0.999 0.000 0.786 447 P CB -0.110 31.322 31.700 -0.447 0.000 0.927 448 P HA 0.030 nan 4.420 nan 0.000 0.271 448 P C -0.382 176.886 177.300 -0.053 0.000 1.244 448 P CA -0.101 62.959 63.100 -0.066 0.000 0.793 448 P CB 0.366 32.094 31.700 0.047 0.000 0.984 449 K N 0.000 120.383 120.400 -0.029 0.000 2.780 449 K HA 0.000 4.325 4.320 0.009 0.000 0.191 449 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 449 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543