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 2fxk_1_A DATA FIRST_RESID 182 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGNTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGAD DATA SEQUENCE KCEELLEKTV KNCLALADDK KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLDA 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 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 182 G C 0.000 175.004 174.900 0.173 0.000 0.946 182 G CA 0.000 45.148 45.100 0.080 0.000 0.502 183 F N 1.020 120.948 119.950 -0.037 0.000 2.911 183 F HA 0.531 5.067 4.527 0.016 0.000 0.349 183 F C -1.530 174.249 175.800 -0.035 0.000 1.222 183 F CA -0.621 57.345 58.000 -0.055 0.000 1.164 183 F CB 1.358 40.299 39.000 -0.098 0.000 1.454 183 F HN 0.599 nan 8.300 nan 0.000 0.616 184 T N 5.442 120.262 114.554 0.443 0.000 2.861 184 T HA 0.426 4.787 4.350 0.018 0.000 0.287 184 T C -0.688 174.180 174.700 0.281 0.000 1.003 184 T CA -0.604 61.670 62.100 0.289 0.000 0.977 184 T CB 2.309 71.261 68.868 0.140 0.000 0.996 184 T HN 0.350 nan 8.240 nan 0.000 0.448 185 V N 4.671 124.747 119.914 0.270 0.000 2.488 185 V HA 0.204 4.335 4.120 0.018 0.000 0.277 185 V C 1.052 177.228 176.094 0.136 0.000 1.046 185 V CA -0.015 62.423 62.300 0.230 0.000 0.986 185 V CB 0.690 32.661 31.823 0.246 0.000 0.989 185 V HN 0.822 nan 8.190 nan 0.000 0.475 186 L N 3.118 124.407 121.223 0.111 0.000 2.316 186 L HA 0.278 4.629 4.340 0.018 0.000 0.207 186 L C 0.920 177.837 176.870 0.078 0.000 1.070 186 L CA 0.742 55.631 54.840 0.080 0.000 0.820 186 L CB 0.384 42.481 42.059 0.062 0.000 0.992 186 L HN 0.690 nan 8.230 nan 0.000 0.466 187 S N -1.006 114.750 115.700 0.094 0.000 2.543 187 S HA 0.479 4.959 4.470 0.018 0.000 0.273 187 S C -0.902 173.759 174.600 0.100 0.000 1.152 187 S CA -0.451 57.800 58.200 0.085 0.000 0.910 187 S CB 1.902 65.146 63.200 0.074 0.000 1.105 187 S HN 0.018 nan 8.310 nan 0.000 0.465 188 T N 3.766 118.368 114.554 0.080 0.000 2.841 188 T HA 0.606 4.967 4.350 0.018 0.000 0.283 188 T C -1.136 173.595 174.700 0.051 0.000 1.000 188 T CA -0.697 61.445 62.100 0.071 0.000 0.977 188 T CB 1.523 70.426 68.868 0.059 0.000 0.979 188 T HN 0.484 nan 8.240 nan 0.000 0.446 189 K N 2.049 122.476 120.400 0.046 0.000 2.507 189 K HA 0.470 4.801 4.320 0.018 0.000 0.253 189 K C -0.735 175.863 176.600 -0.003 0.000 0.969 189 K CA -0.411 55.888 56.287 0.020 0.000 0.908 189 K CB 0.846 33.362 32.500 0.026 0.000 1.127 189 K HN 0.405 nan 8.250 nan 0.000 0.437 190 S N 5.254 120.951 115.700 -0.005 0.000 2.405 190 S HA 0.312 4.792 4.470 0.018 0.000 0.291 190 S C 0.071 174.657 174.600 -0.024 0.000 1.137 190 S CA -0.621 57.574 58.200 -0.007 0.000 1.061 190 S CB -0.184 63.030 63.200 0.023 0.000 1.001 190 S HN 0.525 nan 8.310 nan 0.000 0.507 191 L N 3.567 124.756 121.223 -0.058 0.000 2.452 191 L HA 0.215 4.566 4.340 0.018 0.000 0.267 191 L C 1.130 178.031 176.870 0.052 0.000 1.188 191 L CA -0.534 54.248 54.840 -0.097 0.000 0.821 191 L CB 0.135 42.137 42.059 -0.095 0.000 1.102 191 L HN 0.564 nan 8.230 nan 0.000 0.470 192 F N 1.241 121.183 119.950 -0.013 0.000 2.250 192 F HA -0.165 4.371 4.527 0.015 0.000 0.301 192 F C 1.699 177.484 175.800 -0.024 0.000 1.077 192 F CA 0.907 58.899 58.000 -0.013 0.000 1.348 192 F CB -0.577 38.423 39.000 0.000 0.000 1.040 192 F HN 0.309 nan 8.300 nan 0.000 0.509 193 L N -0.726 120.588 121.223 0.152 0.000 2.653 193 L HA 0.317 4.667 4.340 0.018 0.000 0.232 193 L C 1.680 178.530 176.870 -0.035 0.000 1.169 193 L CA 0.761 55.632 54.840 0.051 0.000 0.951 193 L CB -0.442 41.646 42.059 0.047 0.000 1.181 193 L HN 0.329 nan 8.230 nan 0.000 0.460 194 G N -1.640 107.142 108.800 -0.030 0.000 2.232 194 G HA2 -0.275 3.695 3.960 0.018 0.000 0.226 194 G HA3 -0.275 3.695 3.960 0.018 0.000 0.226 194 G C 0.406 175.227 174.900 -0.131 0.000 0.996 194 G CA -0.313 44.748 45.100 -0.065 0.000 0.626 194 G HN 0.383 nan 8.290 nan 0.000 0.509 195 Q N 1.057 120.717 119.800 -0.234 0.000 2.288 195 Q HA 0.622 4.973 4.340 0.018 0.000 0.254 195 Q C 0.175 176.064 176.000 -0.184 0.000 0.932 195 Q CA 0.232 55.841 55.803 -0.323 0.000 0.902 195 Q CB 1.015 29.327 28.738 -0.711 0.000 1.203 195 Q HN 0.305 nan 8.270 nan 0.000 0.415 196 K N 2.221 122.528 120.400 -0.154 0.000 2.234 196 K HA 0.299 4.630 4.320 0.018 0.000 0.277 196 K C -1.036 175.492 176.600 -0.120 0.000 1.038 196 K CA -0.688 55.536 56.287 -0.105 0.000 0.888 196 K CB 0.708 33.151 32.500 -0.096 0.000 1.091 196 K HN 0.307 nan 8.250 nan 0.000 0.467 197 L N 3.560 124.757 121.223 -0.044 0.000 2.282 197 L HA 0.287 4.637 4.340 0.018 0.000 0.288 197 L C -0.170 176.724 176.870 0.039 0.000 1.033 197 L CA 0.122 54.964 54.840 0.004 0.000 0.807 197 L CB 1.354 43.513 42.059 0.166 0.000 1.209 197 L HN 0.507 nan 8.230 nan 0.000 0.423 198 Q N 2.275 122.075 119.800 0.001 0.000 2.372 198 Q HA 0.628 4.979 4.340 0.018 0.000 0.273 198 Q C -1.387 174.733 176.000 0.200 0.000 1.078 198 Q CA -0.874 54.997 55.803 0.113 0.000 0.806 198 Q CB 3.226 32.047 28.738 0.138 0.000 1.332 198 Q HN 0.283 nan 8.270 nan 0.000 0.435 199 V N 2.466 122.503 119.914 0.204 0.000 2.427 199 V HA 0.516 4.647 4.120 0.018 0.000 0.286 199 V C -0.330 175.815 176.094 0.085 0.000 1.034 199 V CA -0.471 61.927 62.300 0.162 0.000 0.893 199 V CB 1.598 33.503 31.823 0.137 0.000 0.982 199 V HN 0.516 nan 8.190 nan 0.000 0.452 200 V N 4.179 124.088 119.914 -0.007 0.000 2.876 200 V HA 0.474 4.605 4.120 0.018 0.000 0.312 200 V C -0.566 175.459 176.094 -0.115 0.000 1.085 200 V CA -0.784 61.460 62.300 -0.093 0.000 0.945 200 V CB 2.186 33.799 31.823 -0.350 0.000 1.017 200 V HN 0.812 nan 8.190 nan 0.000 0.428 201 Q N 1.609 121.367 119.800 -0.069 0.000 2.307 201 Q HA 0.798 5.149 4.340 0.018 0.000 0.262 201 Q C -0.618 175.364 176.000 -0.030 0.000 0.961 201 Q CA -0.286 55.498 55.803 -0.030 0.000 0.882 201 Q CB 2.021 30.769 28.738 0.018 0.000 1.264 201 Q HN 1.047 nan 8.270 nan 0.000 0.446 202 A N 2.713 125.539 122.820 0.011 0.000 2.550 202 A HA 0.179 4.509 4.320 0.018 0.000 0.295 202 A C -1.756 175.877 177.584 0.082 0.000 1.001 202 A CA -0.849 51.182 52.037 -0.010 0.000 0.660 202 A CB 1.017 19.907 19.000 -0.184 0.000 1.308 202 A HN 0.672 nan 8.150 nan 0.000 0.426 203 D N 1.186 121.598 120.400 0.019 0.000 2.346 203 D HA 0.147 4.798 4.640 0.018 0.000 0.260 203 D C 1.109 177.404 176.300 -0.010 0.000 1.252 203 D CA 0.118 54.113 54.000 -0.009 0.000 0.895 203 D CB 0.546 41.308 40.800 -0.063 0.000 1.097 203 D HN 0.522 nan 8.370 nan 0.000 0.489 204 I N 3.793 124.403 120.570 0.067 0.000 2.335 204 I HA -0.286 3.894 4.170 0.018 0.000 0.251 204 I C 1.821 177.897 176.117 -0.068 0.000 1.129 204 I CA 1.264 62.560 61.300 -0.005 0.000 1.402 204 I CB 0.151 38.189 38.000 0.064 0.000 1.069 204 I HN 0.522 nan 8.210 nan 0.000 0.424 205 A N 0.087 122.858 122.820 -0.083 0.000 2.070 205 A HA -0.189 4.141 4.320 0.018 0.000 0.220 205 A C 2.302 179.826 177.584 -0.100 0.000 1.159 205 A CA 1.828 53.789 52.037 -0.126 0.000 0.656 205 A CB -0.684 18.215 19.000 -0.167 0.000 0.800 205 A HN 0.625 nan 8.150 nan 0.000 0.453 206 S N -0.758 114.897 115.700 -0.075 0.000 2.548 206 S HA 0.225 4.706 4.470 0.018 0.000 0.215 206 S C 0.520 175.106 174.600 -0.023 0.000 0.976 206 S CA -0.394 57.780 58.200 -0.044 0.000 0.908 206 S CB -0.211 62.974 63.200 -0.025 0.000 0.781 206 S HN 0.252 nan 8.310 nan 0.000 0.519 207 I N 4.080 124.608 120.570 -0.070 0.000 2.662 207 I HA 0.069 4.250 4.170 0.018 0.000 0.285 207 I C 1.105 177.217 176.117 -0.009 0.000 1.161 207 I CA -0.295 60.956 61.300 -0.082 0.000 1.415 207 I CB -0.219 37.611 38.000 -0.285 0.000 1.385 207 I HN 0.172 nan 8.210 nan 0.000 0.552 208 D N 4.333 124.779 120.400 0.076 0.000 2.417 208 D HA -0.105 4.545 4.640 0.018 0.000 0.253 208 D C 0.816 177.164 176.300 0.079 0.000 1.171 208 D CA 0.202 54.241 54.000 0.065 0.000 0.984 208 D CB 0.151 40.994 40.800 0.071 0.000 0.893 208 D HN 0.627 nan 8.370 nan 0.000 0.516 209 S N -1.279 114.460 115.700 0.065 0.000 2.672 209 S HA 0.191 4.672 4.470 0.018 0.000 0.276 209 S C 1.006 175.664 174.600 0.096 0.000 1.207 209 S CA -0.751 57.528 58.200 0.132 0.000 1.002 209 S CB 1.742 65.056 63.200 0.189 0.000 0.998 209 S HN -0.161 nan 8.310 nan 0.000 0.542 210 D N 1.103 121.575 120.400 0.120 0.000 2.144 210 D HA 0.236 4.887 4.640 0.018 0.000 0.200 210 D C 0.649 177.035 176.300 0.143 0.000 0.978 210 D CA 1.657 55.732 54.000 0.125 0.000 0.833 210 D CB -0.196 40.686 40.800 0.136 0.000 0.961 210 D HN 0.781 nan 8.370 nan 0.000 0.470 211 A N -0.516 122.357 122.820 0.089 0.000 2.498 211 A HA 0.638 4.969 4.320 0.018 0.000 0.298 211 A C -1.196 176.366 177.584 -0.038 0.000 1.075 211 A CA -0.539 51.528 52.037 0.050 0.000 0.714 211 A CB 2.013 21.025 19.000 0.020 0.000 1.299 211 A HN -0.104 nan 8.150 nan 0.000 0.407 212 V N 1.460 121.336 119.914 -0.064 0.000 2.638 212 V HA 0.443 4.573 4.120 0.018 0.000 0.306 212 V C -0.405 175.600 176.094 -0.148 0.000 1.052 212 V CA -0.580 61.653 62.300 -0.112 0.000 0.885 212 V CB 1.875 33.650 31.823 -0.081 0.000 0.999 212 V HN 0.735 nan 8.190 nan 0.000 0.424 213 V N 4.144 123.930 119.914 -0.213 0.000 2.465 213 V HA 0.330 4.460 4.120 0.018 0.000 0.279 213 V C 0.047 176.132 176.094 -0.016 0.000 1.045 213 V CA -0.430 61.755 62.300 -0.191 0.000 0.938 213 V CB 1.158 32.767 31.823 -0.357 0.000 0.986 213 V HN 0.910 nan 8.190 nan 0.000 0.467 214 H N 6.428 125.433 119.070 -0.108 0.000 2.718 214 H HA 0.379 4.945 4.556 0.017 0.000 0.295 214 H C -2.726 172.643 175.328 0.068 0.000 1.051 214 H CA -2.352 53.689 56.048 -0.013 0.000 1.260 214 H CB 2.156 31.900 29.762 -0.030 0.000 1.403 214 H HN 0.431 nan 8.280 nan 0.000 0.488 215 P HA 0.085 nan 4.420 nan 0.000 0.271 215 P C -0.601 176.464 177.300 -0.391 0.000 1.233 215 P CA 0.182 63.171 63.100 -0.184 0.000 0.764 215 P CB 1.105 32.781 31.700 -0.041 0.000 0.825 216 T N 0.539 114.932 114.554 -0.269 0.000 2.742 216 T HA 0.518 4.879 4.350 0.018 0.000 0.282 216 T C 0.175 174.830 174.700 -0.076 0.000 1.025 216 T CA -0.794 61.213 62.100 -0.155 0.000 1.020 216 T CB 0.898 69.704 68.868 -0.103 0.000 1.317 216 T HN 0.351 nan 8.240 nan 0.000 0.538 217 N N -0.171 118.506 118.700 -0.038 0.000 2.645 217 N HA 0.207 4.958 4.740 0.018 0.000 0.308 217 N C 1.171 176.585 175.510 -0.161 0.000 1.335 217 N CA 0.098 53.110 53.050 -0.064 0.000 0.909 217 N CB -0.724 37.746 38.487 -0.027 0.000 1.109 217 N HN 0.798 nan 8.380 nan 0.000 0.555 218 T N -4.675 109.808 114.554 -0.118 0.000 3.129 218 T HA 0.141 4.502 4.350 0.018 0.000 0.251 218 T C -0.047 174.576 174.700 -0.128 0.000 1.117 218 T CA 0.413 62.420 62.100 -0.154 0.000 1.034 218 T CB -0.343 68.489 68.868 -0.061 0.000 0.968 218 T HN 0.404 nan 8.240 nan 0.000 0.526 219 D N 0.253 120.624 120.400 -0.049 0.000 2.538 219 D HA 0.251 4.901 4.640 0.018 0.000 0.231 219 D C -0.402 176.056 176.300 0.264 0.000 1.229 219 D CA -0.470 53.607 54.000 0.127 0.000 0.828 219 D CB -0.000 40.875 40.800 0.126 0.000 1.035 219 D HN 0.368 nan 8.370 nan 0.000 0.495 220 F N 0.243 120.246 119.950 0.088 0.000 3.091 220 F HA -0.300 4.236 4.527 0.016 0.000 0.288 220 F C 0.200 176.088 175.800 0.148 0.000 0.907 220 F CA -0.100 57.948 58.000 0.080 0.000 1.028 220 F CB -2.678 36.284 39.000 -0.063 0.000 1.022 220 F HN 0.169 nan 8.300 nan 0.000 0.665 221 Y N 1.886 122.284 120.300 0.162 0.000 2.610 221 Y HA 0.360 4.921 4.550 0.017 0.000 0.332 221 Y C 0.566 176.623 175.900 0.262 0.000 1.201 221 Y CA -0.339 57.857 58.100 0.160 0.000 1.465 221 Y CB 0.323 38.840 38.460 0.095 0.000 1.283 221 Y HN 0.144 nan 8.280 nan 0.000 0.563 222 I N 7.587 127.849 120.570 -0.513 0.000 2.388 222 I HA 0.462 4.642 4.170 0.018 0.000 0.281 222 I C 0.487 176.308 176.117 -0.493 0.000 1.046 222 I CA 0.137 61.312 61.300 -0.208 0.000 1.187 222 I CB 0.437 38.410 38.000 -0.046 0.000 1.351 222 I HN 0.840 nan 8.210 nan 0.000 0.472 223 G N 3.048 111.766 108.800 -0.136 0.000 3.000 223 G HA2 0.689 4.660 3.960 0.018 0.000 0.170 223 G HA3 0.689 4.660 3.960 0.018 0.000 0.170 223 G C 0.022 175.041 174.900 0.198 0.000 1.160 223 G CA -0.131 45.011 45.100 0.070 0.000 0.945 223 G HN 0.833 nan 8.290 nan 0.000 0.593 224 G N -0.417 108.520 108.800 0.227 0.000 2.740 224 G HA2 -0.199 3.771 3.960 0.018 0.000 0.250 224 G HA3 -0.199 3.771 3.960 0.018 0.000 0.250 224 G C 0.873 175.840 174.900 0.111 0.000 1.358 224 G CA 0.763 45.964 45.100 0.169 0.000 0.897 224 G HN 0.786 nan 8.290 nan 0.000 0.567 225 E N -0.799 119.464 120.200 0.104 0.000 2.038 225 E HA -0.142 4.219 4.350 0.018 0.000 0.195 225 E C 2.757 179.369 176.600 0.021 0.000 1.000 225 E CA 1.858 58.276 56.400 0.030 0.000 0.803 225 E CB -0.317 29.457 29.700 0.124 0.000 0.750 225 E HN 0.364 nan 8.360 nan 0.000 0.448 226 V N 1.235 121.227 119.914 0.131 0.000 2.302 226 V HA -0.108 4.023 4.120 0.018 0.000 0.243 226 V C 2.510 178.680 176.094 0.127 0.000 1.036 226 V CA 1.752 64.138 62.300 0.145 0.000 1.020 226 V CB -1.162 30.802 31.823 0.235 0.000 0.657 226 V HN 0.386 nan 8.190 nan 0.000 0.453 227 G N 0.726 109.692 108.800 0.277 0.000 2.574 227 G HA2 -0.374 3.596 3.960 0.018 0.000 0.220 227 G HA3 -0.374 3.596 3.960 0.018 0.000 0.220 227 G C 1.440 176.356 174.900 0.027 0.000 1.173 227 G CA 1.524 46.765 45.100 0.235 0.000 0.772 227 G HN 0.506 nan 8.290 nan 0.000 0.585 228 N N 0.256 118.964 118.700 0.014 0.000 2.188 228 N HA -0.076 4.674 4.740 0.018 0.000 0.184 228 N C 2.599 178.051 175.510 -0.098 0.000 1.018 228 N CA 1.813 54.842 53.050 -0.036 0.000 0.858 228 N CB -0.622 37.850 38.487 -0.025 0.000 0.989 228 N HN 0.500 nan 8.380 nan 0.000 0.426 229 T N -0.339 114.138 114.554 -0.130 0.000 2.857 229 T HA 0.065 4.426 4.350 0.018 0.000 0.266 229 T C 2.206 176.761 174.700 -0.242 0.000 1.048 229 T CA 0.449 62.448 62.100 -0.170 0.000 1.139 229 T CB -0.440 68.321 68.868 -0.178 0.000 0.874 229 T HN 0.059 nan 8.240 nan 0.000 0.455 230 L N 0.913 121.929 121.223 -0.345 0.000 2.012 230 L HA -0.115 4.236 4.340 0.018 0.000 0.210 230 L C 3.039 179.466 176.870 -0.739 0.000 1.073 230 L CA 1.892 56.318 54.840 -0.690 0.000 0.748 230 L CB -0.579 40.838 42.059 -1.070 0.000 0.891 230 L HN 0.347 nan 8.230 nan 0.000 0.431 231 E N 0.423 120.356 120.200 -0.445 0.000 2.077 231 E HA -0.289 4.071 4.350 0.018 0.000 0.193 231 E C 2.246 178.796 176.600 -0.084 0.000 0.989 231 E CA 1.334 57.676 56.400 -0.096 0.000 0.800 231 E CB 0.068 29.795 29.700 0.045 0.000 0.746 231 E HN 0.261 nan 8.360 nan 0.000 0.452 232 K N 0.466 120.799 120.400 -0.112 0.000 2.044 232 K HA -0.259 4.071 4.320 0.018 0.000 0.210 232 K C 2.162 178.709 176.600 -0.089 0.000 1.049 232 K CA 1.773 58.008 56.287 -0.086 0.000 0.927 232 K CB -0.016 32.427 32.500 -0.095 0.000 0.713 232 K HN -0.133 nan 8.250 nan 0.000 0.443 233 K N -0.493 119.827 120.400 -0.134 0.000 2.007 233 K HA -0.015 4.315 4.320 0.018 0.000 0.206 233 K C 1.794 178.343 176.600 -0.084 0.000 1.047 233 K CA 1.752 57.969 56.287 -0.116 0.000 0.937 233 K CB -0.465 31.945 32.500 -0.151 0.000 0.718 233 K HN 0.286 nan 8.250 nan 0.000 0.438 234 G N -1.214 107.523 108.800 -0.104 0.000 2.838 234 G HA2 0.292 4.263 3.960 0.018 0.000 0.210 234 G HA3 0.292 4.263 3.960 0.018 0.000 0.210 234 G C 0.726 175.691 174.900 0.109 0.000 1.153 234 G CA 0.374 45.488 45.100 0.023 0.000 0.778 234 G HN 0.634 nan 8.290 nan 0.000 0.539 235 G N 0.945 109.797 108.800 0.086 0.000 2.581 235 G HA2 -0.382 3.589 3.960 0.018 0.000 0.291 235 G HA3 -0.382 3.589 3.960 0.018 0.000 0.291 235 G C 1.049 176.015 174.900 0.110 0.000 1.277 235 G CA 0.699 45.847 45.100 0.081 0.000 0.959 235 G HN 0.392 nan 8.290 nan 0.000 0.554 236 K N 0.233 120.666 120.400 0.055 0.000 2.089 236 K HA -0.172 4.158 4.320 0.018 0.000 0.210 236 K C 2.552 179.172 176.600 0.033 0.000 1.048 236 K CA 2.271 58.576 56.287 0.030 0.000 0.926 236 K CB -0.239 32.265 32.500 0.007 0.000 0.714 236 K HN 0.644 nan 8.250 nan 0.000 0.448 237 E N -0.073 120.162 120.200 0.058 0.000 2.031 237 E HA -0.213 4.148 4.350 0.018 0.000 0.193 237 E C 1.846 178.512 176.600 0.111 0.000 0.994 237 E CA 1.387 57.829 56.400 0.071 0.000 0.800 237 E CB -0.236 29.519 29.700 0.091 0.000 0.752 237 E HN 0.253 nan 8.360 nan 0.000 0.447 238 F N 1.335 121.298 119.950 0.021 0.000 2.091 238 F HA -0.253 4.284 4.527 0.016 0.000 0.299 238 F C 2.048 177.847 175.800 -0.001 0.000 1.103 238 F CA 1.267 59.272 58.000 0.009 0.000 1.228 238 F CB -0.430 38.556 39.000 -0.023 0.000 0.984 238 F HN -0.184 nan 8.300 nan 0.000 0.477 239 V N 0.257 120.045 119.914 -0.210 0.000 2.427 239 V HA -0.264 3.867 4.120 0.018 0.000 0.248 239 V C 2.342 178.290 176.094 -0.244 0.000 1.051 239 V CA 2.152 64.271 62.300 -0.302 0.000 1.048 239 V CB -0.721 31.056 31.823 -0.077 0.000 0.666 239 V HN 0.347 nan 8.190 nan 0.000 0.456 240 E N 0.176 120.295 120.200 -0.136 0.000 2.058 240 E HA -0.236 4.125 4.350 0.018 0.000 0.194 240 E C 2.317 178.841 176.600 -0.127 0.000 0.997 240 E CA 1.526 57.866 56.400 -0.101 0.000 0.801 240 E CB -0.359 29.312 29.700 -0.049 0.000 0.746 240 E HN 0.585 nan 8.360 nan 0.000 0.450 241 A N 0.252 123.000 122.820 -0.120 0.000 1.933 241 A HA -0.161 4.170 4.320 0.018 0.000 0.218 241 A C 2.397 179.837 177.584 -0.240 0.000 1.175 241 A CA 1.313 53.282 52.037 -0.113 0.000 0.628 241 A CB -0.525 18.447 19.000 -0.047 0.000 0.814 241 A HN 0.171 nan 8.150 nan 0.000 0.444 242 V N -0.520 119.161 119.914 -0.388 0.000 2.358 242 V HA -0.193 3.938 4.120 0.018 0.000 0.246 242 V C 2.475 178.326 176.094 -0.405 0.000 1.047 242 V CA 1.695 63.708 62.300 -0.478 0.000 1.035 242 V CB -0.704 30.787 31.823 -0.554 0.000 0.658 242 V HN 0.465 nan 8.190 nan 0.000 0.452 243 L N -0.046 121.008 121.223 -0.282 0.000 2.017 243 L HA -0.166 4.184 4.340 0.018 0.000 0.208 243 L C 2.421 179.169 176.870 -0.202 0.000 1.073 243 L CA 1.820 56.538 54.840 -0.204 0.000 0.745 243 L CB -0.982 40.997 42.059 -0.134 0.000 0.894 243 L HN 0.355 nan 8.230 nan 0.000 0.432 244 E N -0.955 119.140 120.200 -0.175 0.000 2.097 244 E HA -0.289 4.072 4.350 0.018 0.000 0.196 244 E C 2.100 178.582 176.600 -0.197 0.000 1.000 244 E CA 1.485 57.799 56.400 -0.142 0.000 0.804 244 E CB -0.290 29.354 29.700 -0.093 0.000 0.740 244 E HN 0.269 nan 8.360 nan 0.000 0.454 245 L N 0.917 121.963 121.223 -0.295 0.000 2.141 245 L HA -0.122 4.229 4.340 0.018 0.000 0.209 245 L C 2.170 178.700 176.870 -0.566 0.000 1.094 245 L CA 1.661 56.262 54.840 -0.399 0.000 0.763 245 L CB -0.229 41.533 42.059 -0.494 0.000 0.908 245 L HN -0.053 nan 8.230 nan 0.000 0.437 246 R N -0.336 119.783 120.500 -0.636 0.000 2.092 246 R HA -0.143 4.208 4.340 0.018 0.000 0.231 246 R C 2.255 178.440 176.300 -0.192 0.000 1.119 246 R CA 1.369 57.176 56.100 -0.489 0.000 0.970 246 R CB -0.053 30.092 30.300 -0.260 0.000 0.864 246 R HN 0.416 nan 8.270 nan 0.000 0.440 247 K N 0.581 120.889 120.400 -0.153 0.000 1.991 247 K HA -0.221 4.109 4.320 0.018 0.000 0.212 247 K C 2.184 178.743 176.600 -0.068 0.000 1.049 247 K CA 1.792 58.030 56.287 -0.082 0.000 0.932 247 K CB -0.238 32.220 32.500 -0.071 0.000 0.717 247 K HN 0.121 nan 8.250 nan 0.000 0.441 248 K N 1.035 121.381 120.400 -0.090 0.000 2.002 248 K HA -0.189 4.141 4.320 0.018 0.000 0.209 248 K C 1.913 178.489 176.600 -0.040 0.000 1.048 248 K CA 1.587 57.838 56.287 -0.060 0.000 0.930 248 K CB -0.147 32.314 32.500 -0.065 0.000 0.714 248 K HN 0.087 nan 8.250 nan 0.000 0.438 249 N N 0.287 118.949 118.700 -0.064 0.000 2.300 249 N HA -0.062 4.689 4.740 0.018 0.000 0.179 249 N C 0.622 176.172 175.510 0.067 0.000 1.016 249 N CA 1.130 54.186 53.050 0.010 0.000 0.876 249 N CB 0.133 38.636 38.487 0.027 0.000 0.979 249 N HN 0.435 nan 8.380 nan 0.000 0.432 250 G N 0.737 109.573 108.800 0.060 0.000 2.750 250 G HA2 -0.251 3.719 3.960 0.018 0.000 0.228 250 G HA3 -0.251 3.719 3.960 0.018 0.000 0.228 250 G C -2.599 172.426 174.900 0.209 0.000 1.367 250 G CA -0.621 44.541 45.100 0.103 0.000 0.871 250 G HN 0.245 nan 8.290 nan 0.000 0.560 251 P HA 0.328 nan 4.420 nan 0.000 0.265 251 P C -0.053 177.310 177.300 0.104 0.000 1.187 251 P CA -0.251 62.927 63.100 0.129 0.000 0.766 251 P CB 0.515 32.254 31.700 0.066 0.000 0.820 252 L N 3.702 124.919 121.223 -0.009 0.000 2.260 252 L HA 0.208 4.559 4.340 0.018 0.000 0.289 252 L C 0.161 177.004 176.870 -0.045 0.000 1.057 252 L CA -0.515 54.287 54.840 -0.064 0.000 0.811 252 L CB -0.052 41.800 42.059 -0.344 0.000 1.184 252 L HN 0.299 nan 8.230 nan 0.000 0.429 253 E N 3.055 123.255 120.200 -0.001 0.000 2.438 253 E HA 0.118 4.478 4.350 0.018 0.000 0.261 253 E C -0.194 176.402 176.600 -0.007 0.000 1.103 253 E CA -0.442 55.960 56.400 0.002 0.000 0.959 253 E CB -0.067 29.644 29.700 0.017 0.000 0.958 253 E HN 0.305 nan 8.360 nan 0.000 0.447 254 V N 1.737 121.652 119.914 0.002 0.000 2.617 254 V HA 0.197 4.328 4.120 0.018 0.000 0.304 254 V C 1.251 177.356 176.094 0.019 0.000 1.040 254 V CA 1.475 63.781 62.300 0.011 0.000 1.149 254 V CB -0.128 31.709 31.823 0.024 0.000 0.914 254 V HN 0.944 nan 8.190 nan 0.000 0.487 255 A N 3.467 126.299 122.820 0.021 0.000 3.737 255 A HA -0.125 4.205 4.320 0.018 0.000 0.260 255 A C 1.122 178.719 177.584 0.022 0.000 1.021 255 A CA 0.734 52.785 52.037 0.024 0.000 1.356 255 A CB -2.070 16.948 19.000 0.029 0.000 1.043 255 A HN 1.807 nan 8.150 nan 0.000 0.877 256 G N -0.780 108.029 108.800 0.016 0.000 2.483 256 G HA2 0.686 4.657 3.960 0.018 0.000 0.248 256 G HA3 0.686 4.657 3.960 0.018 0.000 0.248 256 G C 0.020 174.940 174.900 0.034 0.000 1.248 256 G CA 0.662 45.778 45.100 0.027 0.000 0.838 256 G HN 1.979 nan 8.290 nan 0.000 0.566 257 A N 0.170 123.025 122.820 0.059 0.000 2.423 257 A HA 0.999 5.330 4.320 0.018 0.000 0.304 257 A C -0.111 177.558 177.584 0.143 0.000 1.104 257 A CA -0.132 51.961 52.037 0.093 0.000 0.757 257 A CB 1.913 20.951 19.000 0.064 0.000 1.313 257 A HN 2.154 nan 8.150 nan 0.000 0.423 258 A N 0.094 123.051 122.820 0.228 0.000 2.594 258 A HA 0.679 5.010 4.320 0.018 0.000 0.295 258 A C -1.220 176.532 177.584 0.280 0.000 1.071 258 A CA -0.419 51.764 52.037 0.242 0.000 0.685 258 A CB 1.121 20.320 19.000 0.332 0.000 1.285 258 A HN 1.433 nan 8.150 nan 0.000 0.405 259 V N 1.619 121.642 119.914 0.182 0.000 2.547 259 V HA 0.754 4.884 4.120 0.018 0.000 0.299 259 V C 0.480 176.700 176.094 0.211 0.000 1.040 259 V CA -0.098 62.314 62.300 0.186 0.000 0.913 259 V CB 1.420 33.274 31.823 0.052 0.000 0.992 259 V HN 1.210 nan 8.190 nan 0.000 0.449 260 S N 2.716 118.586 115.700 0.285 0.000 2.600 260 S HA 0.893 5.374 4.470 0.018 0.000 0.300 260 S C -0.255 174.458 174.600 0.187 0.000 1.087 260 S CA -0.424 57.887 58.200 0.186 0.000 0.965 260 S CB 1.944 65.233 63.200 0.149 0.000 1.089 260 S HN 1.339 nan 8.310 nan 0.000 0.496 261 A N 0.665 123.483 122.820 -0.002 0.000 2.388 261 A HA 0.617 4.947 4.320 0.018 0.000 0.257 261 A C 0.928 178.297 177.584 -0.358 0.000 1.095 261 A CA -0.282 51.576 52.037 -0.300 0.000 0.791 261 A CB -0.402 18.236 19.000 -0.603 0.000 1.029 261 A HN 1.451 nan 8.150 nan 0.000 0.489 262 G N 1.806 110.383 108.800 -0.371 0.000 3.581 262 G HA2 0.310 4.280 3.960 0.018 0.000 0.255 262 G HA3 0.310 4.280 3.960 0.018 0.000 0.255 262 G C 0.145 174.994 174.900 -0.087 0.000 1.121 262 G CA -0.332 44.685 45.100 -0.138 0.000 1.739 262 G HN 0.766 nan 8.290 nan 0.000 0.646 263 H N 0.504 119.570 119.070 -0.007 0.000 3.001 263 H HA 0.155 4.723 4.556 0.019 0.000 0.334 263 H C 1.610 176.958 175.328 0.034 0.000 1.034 263 H CA 0.976 57.020 56.048 -0.007 0.000 1.420 263 H CB 0.944 30.701 29.762 -0.008 0.000 1.405 263 H HN 0.496 nan 8.280 nan 0.000 0.593 264 G N 2.870 111.754 108.800 0.139 0.000 2.187 264 G HA2 -0.252 3.718 3.960 0.018 0.000 0.261 264 G HA3 -0.252 3.718 3.960 0.018 0.000 0.261 264 G C -0.016 174.905 174.900 0.035 0.000 1.000 264 G CA 0.501 45.646 45.100 0.074 0.000 0.718 264 G HN 0.511 nan 8.290 nan 0.000 0.519 265 L N -1.388 119.845 121.223 0.017 0.000 2.370 265 L HA 0.435 4.786 4.340 0.018 0.000 0.266 265 L C -1.112 175.736 176.870 -0.038 0.000 1.002 265 L CA -2.490 52.329 54.840 -0.034 0.000 0.818 265 L CB 1.990 44.014 42.059 -0.058 0.000 1.325 265 L HN -0.180 nan 8.230 nan 0.000 0.418 266 P HA -0.171 nan 4.420 nan 0.000 0.216 266 P C 0.294 177.574 177.300 -0.033 0.000 1.157 266 P CA 0.974 64.055 63.100 -0.031 0.000 0.880 266 P CB 0.065 31.748 31.700 -0.027 0.000 0.791 267 A N -0.155 122.641 122.820 -0.040 0.000 2.520 267 A HA -0.024 4.306 4.320 0.018 0.000 0.235 267 A C 1.385 178.920 177.584 -0.081 0.000 1.065 267 A CA 0.353 52.370 52.037 -0.035 0.000 0.764 267 A CB 0.051 19.034 19.000 -0.029 0.000 1.002 267 A HN 0.100 nan 8.150 nan 0.000 0.502 268 K N 0.259 120.602 120.400 -0.094 0.000 2.137 268 K HA 0.148 4.478 4.320 0.018 0.000 0.202 268 K C -0.704 175.522 176.600 -0.624 0.000 1.052 268 K CA 0.947 57.045 56.287 -0.315 0.000 0.961 268 K CB 0.078 32.450 32.500 -0.213 0.000 0.741 268 K HN 0.656 nan 8.250 nan 0.000 0.452 269 F N -0.664 119.267 119.950 -0.031 0.000 2.629 269 F HA 0.383 4.926 4.527 0.027 0.000 0.316 269 F C -0.652 175.124 175.800 -0.041 0.000 1.081 269 F CA -1.280 56.698 58.000 -0.037 0.000 0.954 269 F CB 1.740 40.722 39.000 -0.031 0.000 1.337 269 F HN -0.464 nan 8.300 nan 0.000 0.474 270 V N 3.102 123.118 119.914 0.171 0.000 2.483 270 V HA 0.423 4.553 4.120 0.018 0.000 0.297 270 V C -0.471 175.589 176.094 -0.055 0.000 1.027 270 V CA -0.652 61.658 62.300 0.015 0.000 0.855 270 V CB 1.745 33.592 31.823 0.039 0.000 0.995 270 V HN 0.514 nan 8.190 nan 0.000 0.424 271 I N 5.150 125.655 120.570 -0.109 0.000 2.307 271 I HA 0.375 4.556 4.170 0.018 0.000 0.289 271 I C 0.021 176.080 176.117 -0.096 0.000 1.021 271 I CA -0.381 60.885 61.300 -0.057 0.000 1.224 271 I CB 0.567 38.525 38.000 -0.069 0.000 1.376 271 I HN 0.573 nan 8.210 nan 0.000 0.470 272 H N 5.546 124.743 119.070 0.212 0.000 2.527 272 H HA 0.359 4.926 4.556 0.017 0.000 0.321 272 H C -0.287 175.101 175.328 0.100 0.000 1.087 272 H CA -0.540 55.654 56.048 0.242 0.000 1.337 272 H CB 1.599 31.633 29.762 0.453 0.000 1.440 272 H HN 0.699 nan 8.280 nan 0.000 0.490 273 C N 2.558 121.912 119.300 0.089 0.000 2.889 273 C HA 0.508 4.978 4.460 0.018 0.000 0.307 273 C C 0.131 175.101 174.990 -0.033 0.000 1.251 273 C CA -1.085 57.949 59.018 0.027 0.000 1.593 273 C CB 1.272 29.032 27.740 0.034 0.000 2.104 273 C HN 0.822 nan 8.230 nan 0.000 0.476 274 N N 1.446 120.124 118.700 -0.037 0.000 2.696 274 N HA 0.365 5.116 4.740 0.018 0.000 0.246 274 N C -0.216 175.293 175.510 -0.001 0.000 1.057 274 N CA 0.187 53.209 53.050 -0.047 0.000 0.867 274 N CB 1.358 39.794 38.487 -0.084 0.000 1.141 274 N HN 1.078 nan 8.380 nan 0.000 0.517 275 S N 3.768 119.479 115.700 0.018 0.000 2.593 275 S HA 0.497 4.977 4.470 0.018 0.000 0.269 275 S C -2.200 172.458 174.600 0.097 0.000 1.334 275 S CA -0.797 57.430 58.200 0.046 0.000 1.015 275 S CB 0.604 63.823 63.200 0.032 0.000 0.912 275 S HN 0.455 nan 8.310 nan 0.000 0.541 276 P HA 0.187 nan 4.420 nan 0.000 0.272 276 P C -0.711 176.776 177.300 0.313 0.000 1.240 276 P CA -0.493 62.730 63.100 0.204 0.000 0.791 276 P CB 0.369 32.217 31.700 0.246 0.000 0.978 277 V N 1.932 121.971 119.914 0.207 0.000 2.481 277 V HA 0.133 4.263 4.120 0.018 0.000 0.286 277 V C 0.545 176.686 176.094 0.077 0.000 1.042 277 V CA -0.785 61.619 62.300 0.174 0.000 0.928 277 V CB 1.015 32.886 31.823 0.081 0.000 0.986 277 V HN 0.643 nan 8.190 nan 0.000 0.462 278 W N 4.922 126.009 121.300 -0.356 0.000 2.347 278 W HA 0.343 5.013 4.660 0.017 0.000 0.333 278 W C 1.053 177.373 176.519 -0.332 0.000 1.383 278 W CA 0.915 57.836 57.345 -0.706 0.000 1.283 278 W CB 0.611 29.624 29.460 -0.745 0.000 1.253 278 W HN 0.934 nan 8.180 nan 0.000 0.563 279 G N 3.096 111.424 108.800 -0.786 0.000 2.259 279 G HA2 -0.205 3.765 3.960 0.018 0.000 0.217 279 G HA3 -0.205 3.765 3.960 0.018 0.000 0.217 279 G C 0.137 174.833 174.900 -0.339 0.000 1.001 279 G CA -0.031 44.687 45.100 -0.637 0.000 0.627 279 G HN 1.116 nan 8.290 nan 0.000 0.501 280 A N 0.772 123.466 122.820 -0.210 0.000 2.445 280 A HA 0.521 4.852 4.320 0.018 0.000 0.242 280 A C 0.399 177.919 177.584 -0.108 0.000 1.075 280 A CA 0.694 52.665 52.037 -0.110 0.000 0.777 280 A CB 0.038 19.018 19.000 -0.033 0.000 1.013 280 A HN 0.473 nan 8.150 nan 0.000 0.493 281 D N 1.202 121.555 120.400 -0.078 0.000 2.390 281 D HA 0.189 4.840 4.640 0.018 0.000 0.236 281 D C 0.324 176.614 176.300 -0.016 0.000 1.189 281 D CA 0.854 54.819 54.000 -0.057 0.000 0.887 281 D CB 0.228 41.004 40.800 -0.041 0.000 1.198 281 D HN 0.566 nan 8.370 nan 0.000 0.444 282 K N 0.077 120.476 120.400 -0.002 0.000 3.010 282 K HA -0.298 4.033 4.320 0.018 0.000 0.255 282 K C 1.172 177.820 176.600 0.080 0.000 0.929 282 K CA 0.609 56.917 56.287 0.036 0.000 0.687 282 K CB -2.388 30.130 32.500 0.029 0.000 1.304 282 K HN 0.648 nan 8.250 nan 0.000 0.479 283 C N -0.103 119.255 119.300 0.097 0.000 2.429 283 C HA -0.121 4.349 4.460 0.018 0.000 0.277 283 C C 2.537 177.752 174.990 0.375 0.000 1.262 283 C CA 0.990 60.149 59.018 0.235 0.000 1.733 283 C CB -0.480 27.374 27.740 0.190 0.000 2.010 283 C HN 0.648 nan 8.230 nan 0.000 0.483 284 E N 2.263 122.657 120.200 0.325 0.000 2.077 284 E HA -0.238 4.122 4.350 0.018 0.000 0.193 284 E C 1.737 178.423 176.600 0.144 0.000 0.989 284 E CA 1.745 58.322 56.400 0.294 0.000 0.800 284 E CB -0.725 29.122 29.700 0.246 0.000 0.746 284 E HN 0.779 nan 8.360 nan 0.000 0.452 285 E N 1.195 121.458 120.200 0.105 0.000 2.047 285 E HA -0.080 4.280 4.350 0.018 0.000 0.191 285 E C 2.472 179.105 176.600 0.056 0.000 0.987 285 E CA 0.885 57.322 56.400 0.062 0.000 0.799 285 E CB -0.214 29.514 29.700 0.047 0.000 0.752 285 E HN 0.193 nan 8.360 nan 0.000 0.449 286 L N 0.980 122.249 121.223 0.077 0.000 2.127 286 L HA -0.208 4.143 4.340 0.018 0.000 0.211 286 L C 2.534 179.433 176.870 0.049 0.000 1.089 286 L CA 0.815 55.696 54.840 0.068 0.000 0.757 286 L CB -0.298 41.817 42.059 0.092 0.000 0.899 286 L HN 0.247 nan 8.230 nan 0.000 0.434 287 L N -0.512 120.738 121.223 0.045 0.000 2.109 287 L HA -0.168 4.183 4.340 0.018 0.000 0.207 287 L C 2.467 179.298 176.870 -0.064 0.000 1.086 287 L CA 1.264 56.071 54.840 -0.055 0.000 0.760 287 L CB -0.122 41.809 42.059 -0.213 0.000 0.910 287 L HN 0.348 nan 8.230 nan 0.000 0.437 288 E N -0.146 120.032 120.200 -0.036 0.000 2.072 288 E HA -0.272 4.088 4.350 0.018 0.000 0.191 288 E C 2.053 178.640 176.600 -0.022 0.000 0.985 288 E CA 1.105 57.481 56.400 -0.039 0.000 0.801 288 E CB 0.100 29.789 29.700 -0.017 0.000 0.750 288 E HN 0.273 nan 8.360 nan 0.000 0.452 289 K N 0.215 120.616 120.400 0.001 0.000 2.063 289 K HA -0.121 4.210 4.320 0.018 0.000 0.208 289 K C 2.195 178.800 176.600 0.007 0.000 1.048 289 K CA 1.726 58.021 56.287 0.012 0.000 0.928 289 K CB -0.333 32.181 32.500 0.023 0.000 0.713 289 K HN 0.026 nan 8.250 nan 0.000 0.442 290 T N 0.120 114.676 114.554 0.004 0.000 2.720 290 T HA -0.131 4.230 4.350 0.018 0.000 0.268 290 T C 1.840 176.554 174.700 0.024 0.000 1.037 290 T CA 1.513 63.621 62.100 0.014 0.000 1.144 290 T CB -0.245 68.628 68.868 0.008 0.000 0.864 290 T HN -0.055 nan 8.240 nan 0.000 0.444 291 V N 1.085 120.994 119.914 -0.008 0.000 2.453 291 V HA -0.104 4.027 4.120 0.018 0.000 0.247 291 V C 2.409 178.465 176.094 -0.062 0.000 1.048 291 V CA 1.452 63.746 62.300 -0.010 0.000 1.049 291 V CB -0.435 31.294 31.823 -0.157 0.000 0.672 291 V HN 0.433 nan 8.190 nan 0.000 0.457 292 K N 0.171 120.518 120.400 -0.089 0.000 2.097 292 K HA -0.137 4.194 4.320 0.018 0.000 0.205 292 K C 2.080 178.614 176.600 -0.110 0.000 1.050 292 K CA 1.476 57.683 56.287 -0.134 0.000 0.938 292 K CB -0.238 32.276 32.500 0.025 0.000 0.718 292 K HN 0.387 nan 8.250 nan 0.000 0.442 293 N N 0.780 119.465 118.700 -0.026 0.000 2.120 293 N HA -0.154 4.597 4.740 0.018 0.000 0.188 293 N C 1.801 177.296 175.510 -0.025 0.000 1.024 293 N CA 1.131 54.179 53.050 -0.003 0.000 0.852 293 N CB -0.715 37.785 38.487 0.021 0.000 1.003 293 N HN 0.189 nan 8.380 nan 0.000 0.424 294 C N 0.741 120.034 119.300 -0.011 0.000 2.413 294 C HA -0.068 4.403 4.460 0.018 0.000 0.277 294 C C 2.785 177.715 174.990 -0.099 0.000 1.228 294 C CA 0.417 59.418 59.018 -0.029 0.000 1.731 294 C CB -1.331 26.431 27.740 0.038 0.000 2.042 294 C HN 0.415 nan 8.230 nan 0.000 0.468 295 L N 1.114 122.222 121.223 -0.191 0.000 2.046 295 L HA -0.133 4.218 4.340 0.018 0.000 0.208 295 L C 2.876 179.572 176.870 -0.289 0.000 1.077 295 L CA 1.584 56.181 54.840 -0.405 0.000 0.747 295 L CB -0.795 40.627 42.059 -1.061 0.000 0.896 295 L HN 0.343 nan 8.230 nan 0.000 0.432 296 A N -0.266 122.448 122.820 -0.178 0.000 1.933 296 A HA -0.177 4.153 4.320 0.018 0.000 0.218 296 A C 2.179 179.781 177.584 0.030 0.000 1.175 296 A CA 1.452 53.538 52.037 0.082 0.000 0.628 296 A CB -0.529 18.547 19.000 0.127 0.000 0.814 296 A HN 0.259 nan 8.150 nan 0.000 0.444 297 L N -0.558 120.651 121.223 -0.023 0.000 2.056 297 L HA -0.036 4.314 4.340 0.018 0.000 0.207 297 L C 2.911 179.730 176.870 -0.084 0.000 1.078 297 L CA 1.779 56.592 54.840 -0.046 0.000 0.749 297 L CB -0.970 41.063 42.059 -0.042 0.000 0.901 297 L HN 0.387 nan 8.230 nan 0.000 0.433 298 A N -1.181 121.592 122.820 -0.079 0.000 1.933 298 A HA -0.198 4.133 4.320 0.018 0.000 0.218 298 A C 2.046 179.613 177.584 -0.028 0.000 1.175 298 A CA 1.797 53.789 52.037 -0.075 0.000 0.628 298 A CB -0.493 18.475 19.000 -0.053 0.000 0.814 298 A HN 0.407 nan 8.150 nan 0.000 0.444 299 D N -0.370 120.047 120.400 0.029 0.000 2.149 299 D HA -0.108 4.542 4.640 0.018 0.000 0.201 299 D C 1.381 177.699 176.300 0.030 0.000 0.972 299 D CA 0.892 54.940 54.000 0.079 0.000 0.835 299 D CB -0.312 40.596 40.800 0.180 0.000 0.966 299 D HN 0.340 nan 8.370 nan 0.000 0.476 300 D N 0.819 121.222 120.400 0.005 0.000 2.190 300 D HA -0.135 4.516 4.640 0.018 0.000 0.200 300 D C 0.994 177.255 176.300 -0.066 0.000 0.992 300 D CA 0.973 54.959 54.000 -0.024 0.000 0.854 300 D CB 0.217 40.995 40.800 -0.037 0.000 0.936 300 D HN 0.228 nan 8.370 nan 0.000 0.462 301 K N 0.230 120.557 120.400 -0.121 0.000 2.440 301 K HA 0.111 4.442 4.320 0.018 0.000 0.206 301 K C -0.055 176.499 176.600 -0.077 0.000 1.025 301 K CA -0.205 55.980 56.287 -0.169 0.000 1.135 301 K CB 0.701 32.937 32.500 -0.440 0.000 0.856 301 K HN 0.016 nan 8.250 nan 0.000 0.502 302 K N 1.221 121.607 120.400 -0.023 0.000 3.071 302 K HA -0.180 4.150 4.320 0.018 0.000 0.265 302 K C -0.379 176.242 176.600 0.035 0.000 1.060 302 K CA 0.449 56.747 56.287 0.019 0.000 0.767 302 K CB -1.911 30.604 32.500 0.025 0.000 1.241 302 K HN 0.261 nan 8.250 nan 0.000 0.486 303 L N 1.165 122.405 121.223 0.027 0.000 2.395 303 L HA 0.180 4.531 4.340 0.018 0.000 0.269 303 L C 1.725 178.635 176.870 0.066 0.000 1.133 303 L CA -0.281 54.592 54.840 0.055 0.000 0.812 303 L CB 0.645 42.729 42.059 0.041 0.000 1.125 303 L HN 0.212 nan 8.230 nan 0.000 0.452 304 K N -0.141 120.300 120.400 0.070 0.000 2.360 304 K HA 0.182 4.512 4.320 0.018 0.000 0.196 304 K C 0.110 176.739 176.600 0.048 0.000 1.049 304 K CA 0.016 56.337 56.287 0.058 0.000 1.049 304 K CB 0.810 33.339 32.500 0.048 0.000 0.881 304 K HN 0.575 nan 8.250 nan 0.000 0.542 305 S N 0.498 116.236 115.700 0.064 0.000 2.564 305 S HA 0.682 5.162 4.470 0.018 0.000 0.274 305 S C -0.987 173.646 174.600 0.056 0.000 1.124 305 S CA -0.903 57.328 58.200 0.051 0.000 0.869 305 S CB 1.982 65.250 63.200 0.113 0.000 1.105 305 S HN 0.263 nan 8.310 nan 0.000 0.472 306 I N 0.981 121.564 120.570 0.021 0.000 2.607 306 I HA 0.717 4.897 4.170 0.018 0.000 0.290 306 I C -1.155 174.940 176.117 -0.037 0.000 1.129 306 I CA -0.861 60.408 61.300 -0.052 0.000 1.042 306 I CB 1.845 39.767 38.000 -0.131 0.000 1.242 306 I HN 1.059 nan 8.210 nan 0.000 0.421 307 A N 7.127 129.902 122.820 -0.076 0.000 2.258 307 A HA 0.690 5.021 4.320 0.018 0.000 0.316 307 A C -1.421 176.046 177.584 -0.193 0.000 1.279 307 A CA -0.233 51.788 52.037 -0.026 0.000 0.876 307 A CB 0.216 19.198 19.000 -0.030 0.000 1.170 307 A HN 0.575 nan 8.150 nan 0.000 0.520 308 F N 4.621 124.510 119.950 -0.102 0.000 2.421 308 F HA 0.522 5.058 4.527 0.014 0.000 0.337 308 F C -1.589 174.179 175.800 -0.053 0.000 1.105 308 F CA -1.593 56.377 58.000 -0.050 0.000 1.049 308 F CB 2.244 41.249 39.000 0.008 0.000 1.139 308 F HN 0.441 nan 8.300 nan 0.000 0.479 309 P HA 0.082 nan 4.420 nan 0.000 0.317 309 P C -0.732 176.568 177.300 0.001 0.000 1.307 309 P CA -0.616 62.481 63.100 -0.005 0.000 0.749 309 P CB 0.856 32.586 31.700 0.051 0.000 1.377 310 S N -0.270 115.362 115.700 -0.114 0.000 2.503 310 S HA 0.211 4.692 4.470 0.018 0.000 0.317 310 S C 0.381 174.996 174.600 0.024 0.000 1.162 310 S CA -0.472 57.692 58.200 -0.061 0.000 1.124 310 S CB -2.029 61.112 63.200 -0.100 0.000 1.207 310 S HN 0.130 nan 8.310 nan 0.000 0.538 311 I N 4.071 124.670 120.570 0.048 0.000 2.519 311 I HA 0.369 4.550 4.170 0.018 0.000 0.287 311 I C 1.592 177.665 176.117 -0.072 0.000 1.047 311 I CA 0.355 61.667 61.300 0.019 0.000 1.381 311 I CB 0.943 38.970 38.000 0.046 0.000 1.417 311 I HN 0.825 nan 8.210 nan 0.000 0.540 312 G N 3.753 112.528 108.800 -0.041 0.000 2.498 312 G HA2 -0.369 3.602 3.960 0.018 0.000 0.229 312 G HA3 -0.369 3.602 3.960 0.018 0.000 0.229 312 G C 1.016 176.002 174.900 0.143 0.000 1.156 312 G CA 0.573 45.661 45.100 -0.019 0.000 0.680 312 G HN 0.655 nan 8.290 nan 0.000 0.512 313 S N 1.557 117.292 115.700 0.059 0.000 2.561 313 S HA 0.387 4.868 4.470 0.018 0.000 0.225 313 S C 2.066 176.706 174.600 0.067 0.000 0.977 313 S CA 1.331 59.571 58.200 0.068 0.000 0.926 313 S CB 0.021 63.230 63.200 0.016 0.000 0.769 313 S HN 1.426 nan 8.310 nan 0.000 0.533 314 G N 3.366 112.216 108.800 0.084 0.000 2.561 314 G HA2 -0.034 3.936 3.960 0.018 0.000 0.208 314 G HA3 -0.034 3.936 3.960 0.018 0.000 0.208 314 G C 1.337 176.287 174.900 0.084 0.000 1.510 314 G CA 0.298 45.449 45.100 0.085 0.000 0.941 314 G HN 0.564 nan 8.290 nan 0.000 0.478 315 R N -0.102 120.453 120.500 0.091 0.000 2.210 315 R HA 0.223 4.573 4.340 0.018 0.000 0.203 315 R C 1.591 177.951 176.300 0.100 0.000 1.010 315 R CA 0.834 56.983 56.100 0.081 0.000 1.008 315 R CB -0.401 29.939 30.300 0.068 0.000 0.923 315 R HN 0.297 nan 8.270 nan 0.000 0.469 316 N N 0.872 119.657 118.700 0.142 0.000 2.550 316 N HA -0.028 4.723 4.740 0.018 0.000 0.186 316 N C 0.503 176.151 175.510 0.229 0.000 1.110 316 N CA 1.004 54.180 53.050 0.211 0.000 0.912 316 N CB 0.431 39.093 38.487 0.292 0.000 0.968 316 N HN 0.606 nan 8.380 nan 0.000 0.448 317 G N 0.941 109.830 108.800 0.149 0.000 2.159 317 G HA2 -0.285 3.686 3.960 0.018 0.000 0.256 317 G HA3 -0.285 3.686 3.960 0.018 0.000 0.256 317 G C 0.027 174.806 174.900 -0.201 0.000 0.977 317 G CA -0.302 44.833 45.100 0.059 0.000 0.652 317 G HN 0.246 nan 8.290 nan 0.000 0.531 318 F N 1.755 121.527 119.950 -0.296 0.000 2.529 318 F HA 0.418 4.957 4.527 0.019 0.000 0.365 318 F C -1.210 174.214 175.800 -0.627 0.000 1.102 318 F CA -1.488 56.083 58.000 -0.715 0.000 1.271 318 F CB 0.628 39.392 39.000 -0.392 0.000 1.120 318 F HN -0.098 nan 8.300 nan 0.000 0.579 319 P HA 0.040 nan 4.420 nan 0.000 0.268 319 P C 0.140 177.319 177.300 -0.201 0.000 1.205 319 P CA -0.109 62.788 63.100 -0.339 0.000 0.771 319 P CB 0.635 32.129 31.700 -0.343 0.000 0.858 320 K N 1.760 122.081 120.400 -0.132 0.000 2.103 320 K HA -0.262 4.069 4.320 0.018 0.000 0.207 320 K C 1.837 178.337 176.600 -0.167 0.000 1.048 320 K CA 1.594 57.820 56.287 -0.102 0.000 0.930 320 K CB -0.105 32.362 32.500 -0.056 0.000 0.716 320 K HN 0.433 nan 8.250 nan 0.000 0.444 321 Q N 0.965 120.666 119.800 -0.164 0.000 2.016 321 Q HA -0.104 4.247 4.340 0.018 0.000 0.200 321 Q C 1.866 177.748 176.000 -0.198 0.000 0.978 321 Q CA 2.273 57.965 55.803 -0.184 0.000 0.833 321 Q CB -0.483 28.178 28.738 -0.128 0.000 0.895 321 Q HN 0.208 nan 8.270 nan 0.000 0.427 322 T N 0.817 115.273 114.554 -0.163 0.000 2.652 322 T HA -0.178 4.182 4.350 0.018 0.000 0.267 322 T C 1.798 176.410 174.700 -0.146 0.000 1.039 322 T CA 1.725 63.754 62.100 -0.118 0.000 1.153 322 T CB -0.880 67.910 68.868 -0.131 0.000 0.863 322 T HN 0.478 nan 8.240 nan 0.000 0.428 323 A N 1.753 124.462 122.820 -0.185 0.000 1.865 323 A HA 0.046 4.377 4.320 0.018 0.000 0.217 323 A C 2.712 180.107 177.584 -0.315 0.000 1.191 323 A CA 2.181 54.044 52.037 -0.290 0.000 0.623 323 A CB -1.339 17.518 19.000 -0.237 0.000 0.826 323 A HN 0.540 nan 8.150 nan 0.000 0.444 324 A N -1.176 121.391 122.820 -0.422 0.000 1.940 324 A HA -0.239 4.092 4.320 0.018 0.000 0.219 324 A C 2.144 179.387 177.584 -0.569 0.000 1.176 324 A CA 1.881 53.432 52.037 -0.810 0.000 0.631 324 A CB -0.531 17.742 19.000 -1.211 0.000 0.814 324 A HN 0.684 nan 8.150 nan 0.000 0.446 325 Q N -0.730 118.850 119.800 -0.367 0.000 2.083 325 Q HA 0.037 4.388 4.340 0.018 0.000 0.198 325 Q C 2.099 177.983 176.000 -0.193 0.000 0.969 325 Q CA 1.102 56.753 55.803 -0.253 0.000 0.838 325 Q CB -0.215 28.421 28.738 -0.170 0.000 0.900 325 Q HN 0.681 nan 8.270 nan 0.000 0.436 326 L N 0.223 121.342 121.223 -0.174 0.000 2.046 326 L HA -0.215 4.135 4.340 0.018 0.000 0.208 326 L C 2.249 179.019 176.870 -0.167 0.000 1.077 326 L CA 1.049 55.806 54.840 -0.138 0.000 0.747 326 L CB -0.385 41.596 42.059 -0.130 0.000 0.896 326 L HN 0.272 nan 8.230 nan 0.000 0.432 327 I N -0.330 120.107 120.570 -0.222 0.000 2.142 327 I HA -0.317 3.863 4.170 0.018 0.000 0.240 327 I C 2.388 178.392 176.117 -0.189 0.000 1.078 327 I CA 1.409 62.576 61.300 -0.221 0.000 1.343 327 I CB -0.237 37.634 38.000 -0.214 0.000 1.046 327 I HN 0.176 nan 8.210 nan 0.000 0.405 328 L N 0.499 121.593 121.223 -0.215 0.000 2.191 328 L HA -0.215 4.135 4.340 0.018 0.000 0.212 328 L C 2.569 179.389 176.870 -0.083 0.000 1.103 328 L CA 1.231 55.987 54.840 -0.141 0.000 0.769 328 L CB -0.521 41.407 42.059 -0.219 0.000 0.908 328 L HN 0.242 nan 8.230 nan 0.000 0.438 329 K N 0.458 120.799 120.400 -0.098 0.000 2.031 329 K HA -0.139 4.192 4.320 0.018 0.000 0.205 329 K C 2.228 178.803 176.600 -0.042 0.000 1.049 329 K CA 1.134 57.385 56.287 -0.060 0.000 0.939 329 K CB -0.080 32.384 32.500 -0.060 0.000 0.717 329 K HN 0.218 nan 8.250 nan 0.000 0.438 330 A N 1.663 124.444 122.820 -0.066 0.000 1.892 330 A HA -0.193 4.137 4.320 0.018 0.000 0.218 330 A C 2.109 179.656 177.584 -0.062 0.000 1.188 330 A CA 1.763 53.762 52.037 -0.062 0.000 0.631 330 A CB -0.691 18.248 19.000 -0.102 0.000 0.822 330 A HN 0.379 nan 8.150 nan 0.000 0.447 331 I N -0.788 119.730 120.570 -0.087 0.000 2.315 331 I HA -0.195 3.985 4.170 0.018 0.000 0.248 331 I C 2.856 178.992 176.117 0.030 0.000 1.117 331 I CA 1.483 62.724 61.300 -0.097 0.000 1.404 331 I CB -0.190 37.811 38.000 0.002 0.000 1.071 331 I HN 0.460 nan 8.210 nan 0.000 0.419 332 S N -0.234 115.516 115.700 0.082 0.000 2.368 332 S HA -0.200 4.281 4.470 0.018 0.000 0.224 332 S C 2.279 176.943 174.600 0.106 0.000 1.029 332 S CA 1.870 60.147 58.200 0.129 0.000 0.988 332 S CB -0.291 62.942 63.200 0.055 0.000 0.838 332 S HN 0.455 nan 8.310 nan 0.000 0.462 333 S N -0.361 115.371 115.700 0.053 0.000 2.348 333 S HA -0.186 4.295 4.470 0.018 0.000 0.221 333 S C 1.722 176.348 174.600 0.044 0.000 1.033 333 S CA 1.614 59.839 58.200 0.042 0.000 1.010 333 S CB -0.984 62.231 63.200 0.025 0.000 0.891 333 S HN 0.738 nan 8.310 nan 0.000 0.442 334 Y N 0.836 121.062 120.300 -0.124 0.000 2.114 334 Y HA -0.184 4.374 4.550 0.013 0.000 0.282 334 Y C 1.821 177.635 175.900 -0.142 0.000 1.165 334 Y CA 2.294 60.272 58.100 -0.204 0.000 1.148 334 Y CB -0.637 37.584 38.460 -0.398 0.000 0.972 334 Y HN 0.354 nan 8.280 nan 0.000 0.504 335 F N -1.562 118.474 119.950 0.144 0.000 2.206 335 F HA -0.127 4.403 4.527 0.006 0.000 0.298 335 F C 2.533 178.321 175.800 -0.020 0.000 1.090 335 F CA 1.216 59.250 58.000 0.057 0.000 1.323 335 F CB -1.175 37.893 39.000 0.113 0.000 1.028 335 F HN -0.023 nan 8.300 nan 0.000 0.492 336 V N -1.301 118.717 119.914 0.174 0.000 2.809 336 V HA -0.172 3.958 4.120 0.018 0.000 0.256 336 V C 1.789 177.898 176.094 0.026 0.000 1.080 336 V CA 2.025 64.382 62.300 0.096 0.000 1.102 336 V CB -0.353 31.521 31.823 0.085 0.000 0.705 336 V HN 0.284 nan 8.190 nan 0.000 0.475 337 S N -0.925 114.756 115.700 -0.033 0.000 2.556 337 S HA 0.130 4.610 4.470 0.018 0.000 0.216 337 S C 0.698 175.202 174.600 -0.161 0.000 0.970 337 S CA 0.329 58.478 58.200 -0.084 0.000 0.912 337 S CB 0.435 63.579 63.200 -0.092 0.000 0.790 337 S HN 0.612 nan 8.310 nan 0.000 0.504 338 T N 2.133 116.556 114.554 -0.218 0.000 3.317 338 T HA 0.287 4.648 4.350 0.018 0.000 0.361 338 T C 0.516 175.163 174.700 -0.088 0.000 1.499 338 T CA -0.339 61.604 62.100 -0.261 0.000 1.529 338 T CB 0.742 69.198 68.868 -0.687 0.000 0.997 338 T HN -0.058 nan 8.240 nan 0.000 0.624 339 M N 1.750 121.330 119.600 -0.034 0.000 2.346 339 M HA -0.059 4.432 4.480 0.018 0.000 0.263 339 M C 2.219 178.530 176.300 0.018 0.000 1.064 339 M CA 1.175 56.480 55.300 0.008 0.000 1.083 339 M CB -0.457 32.145 32.600 0.003 0.000 1.399 339 M HN 0.541 nan 8.290 nan 0.000 0.435 340 S N -2.513 113.189 115.700 0.005 0.000 2.558 340 S HA 0.126 4.607 4.470 0.018 0.000 0.217 340 S C 1.114 175.746 174.600 0.054 0.000 0.975 340 S CA -0.097 58.116 58.200 0.021 0.000 0.912 340 S CB -0.538 62.667 63.200 0.009 0.000 0.776 340 S HN 0.364 nan 8.310 nan 0.000 0.526 341 S N 2.470 118.222 115.700 0.085 0.000 2.563 341 S HA 0.108 4.589 4.470 0.018 0.000 0.294 341 S C 1.336 176.035 174.600 0.165 0.000 1.279 341 S CA 0.270 58.586 58.200 0.193 0.000 1.069 341 S CB 0.418 63.852 63.200 0.390 0.000 0.828 341 S HN 0.636 nan 8.310 nan 0.000 0.497 342 S N 4.849 120.646 115.700 0.161 0.000 2.492 342 S HA 0.200 4.680 4.470 0.018 0.000 0.218 342 S C 0.576 175.240 174.600 0.107 0.000 1.016 342 S CA -0.276 57.986 58.200 0.103 0.000 0.916 342 S CB -0.435 62.813 63.200 0.081 0.000 0.791 342 S HN 0.704 nan 8.310 nan 0.000 0.513 343 I N 2.430 123.114 120.570 0.189 0.000 2.828 343 I HA 0.043 4.224 4.170 0.018 0.000 0.292 343 I C 1.233 177.366 176.117 0.027 0.000 1.206 343 I CA 0.040 61.445 61.300 0.175 0.000 1.420 343 I CB 0.615 38.841 38.000 0.377 0.000 1.368 343 I HN 0.115 nan 8.210 nan 0.000 0.556 344 K N 2.750 123.135 120.400 -0.025 0.000 2.399 344 K HA 0.208 4.539 4.320 0.018 0.000 0.196 344 K C -0.090 176.427 176.600 -0.137 0.000 1.117 344 K CA 0.605 56.832 56.287 -0.100 0.000 0.965 344 K CB 0.747 33.215 32.500 -0.053 0.000 0.983 344 K HN 0.591 nan 8.250 nan 0.000 0.531 345 T N 0.193 114.669 114.554 -0.131 0.000 2.881 345 T HA 0.468 4.828 4.350 0.018 0.000 0.290 345 T C -1.643 172.876 174.700 -0.303 0.000 1.000 345 T CA -0.738 61.206 62.100 -0.259 0.000 0.978 345 T CB 1.961 70.619 68.868 -0.351 0.000 0.997 345 T HN -0.083 nan 8.240 nan 0.000 0.443 346 V N 3.797 123.507 119.914 -0.340 0.000 2.540 346 V HA 0.737 4.868 4.120 0.018 0.000 0.302 346 V C -1.855 173.888 176.094 -0.585 0.000 1.035 346 V CA -0.714 61.379 62.300 -0.345 0.000 0.873 346 V CB 1.137 32.899 31.823 -0.101 0.000 0.992 346 V HN 0.869 nan 8.190 nan 0.000 0.428 347 Y N 5.093 125.204 120.300 -0.315 0.000 2.387 347 Y HA 0.706 5.268 4.550 0.019 0.000 0.336 347 Y C -0.482 175.093 175.900 -0.541 0.000 1.067 347 Y CA -0.635 57.260 58.100 -0.341 0.000 1.114 347 Y CB 2.037 40.357 38.460 -0.232 0.000 1.208 347 Y HN 0.651 nan 8.280 nan 0.000 0.458 348 F N 2.013 122.000 119.950 0.063 0.000 2.403 348 F HA 0.488 5.026 4.527 0.019 0.000 0.355 348 F C -0.654 175.003 175.800 -0.239 0.000 1.119 348 F CA -1.212 56.696 58.000 -0.154 0.000 1.007 348 F CB 1.111 39.906 39.000 -0.343 0.000 1.194 348 F HN 0.045 nan 8.300 nan 0.000 0.443 349 V N 5.683 125.512 119.914 -0.142 0.000 2.347 349 V HA 0.562 4.692 4.120 0.018 0.000 0.280 349 V C -0.193 175.598 176.094 -0.506 0.000 1.021 349 V CA -0.635 61.514 62.300 -0.252 0.000 0.847 349 V CB 1.322 33.030 31.823 -0.191 0.000 0.990 349 V HN 0.561 nan 8.190 nan 0.000 0.444 350 L N 3.915 124.832 121.223 -0.510 0.000 2.409 350 L HA 0.570 4.921 4.340 0.018 0.000 0.262 350 L C -0.018 176.559 176.870 -0.487 0.000 0.992 350 L CA -0.397 54.008 54.840 -0.725 0.000 0.817 350 L CB 2.209 44.003 42.059 -0.440 0.000 1.350 350 L HN 0.463 nan 8.230 nan 0.000 0.411 351 F N -1.185 118.741 119.950 -0.040 0.000 2.505 351 F HA 0.111 4.648 4.527 0.017 0.000 0.289 351 F C 1.057 176.849 175.800 -0.014 0.000 1.101 351 F CA -0.628 57.355 58.000 -0.028 0.000 1.446 351 F CB -0.039 38.947 39.000 -0.023 0.000 1.123 351 F HN 0.448 nan 8.300 nan 0.000 0.564 352 D N -0.441 119.999 120.400 0.066 0.000 2.198 352 D HA 0.154 4.805 4.640 0.018 0.000 0.247 352 D C 0.584 176.895 176.300 0.019 0.000 1.010 352 D CA -0.188 53.846 54.000 0.057 0.000 0.880 352 D CB 2.121 42.960 40.800 0.065 0.000 1.209 352 D HN -0.105 nan 8.370 nan 0.000 0.451 353 S N 1.266 116.982 115.700 0.026 0.000 2.368 353 S HA -0.203 4.277 4.470 0.018 0.000 0.225 353 S C 1.575 176.184 174.600 0.015 0.000 1.030 353 S CA 1.192 59.404 58.200 0.019 0.000 0.999 353 S CB -0.254 62.958 63.200 0.021 0.000 0.844 353 S HN 0.734 nan 8.310 nan 0.000 0.459 354 E N 1.155 121.364 120.200 0.015 0.000 2.085 354 E HA -0.151 4.209 4.350 0.018 0.000 0.194 354 E C 1.911 178.520 176.600 0.014 0.000 0.994 354 E CA 1.428 57.834 56.400 0.010 0.000 0.801 354 E CB -0.094 29.610 29.700 0.007 0.000 0.743 354 E HN 0.425 nan 8.360 nan 0.000 0.453 355 S N 0.498 116.210 115.700 0.020 0.000 2.368 355 S HA -0.140 4.340 4.470 0.018 0.000 0.225 355 S C 1.963 176.618 174.600 0.093 0.000 1.030 355 S CA 1.099 59.331 58.200 0.054 0.000 0.999 355 S CB -0.219 62.984 63.200 0.005 0.000 0.844 355 S HN 0.276 nan 8.310 nan 0.000 0.459 356 I N 1.675 122.262 120.570 0.030 0.000 2.179 356 I HA -0.131 4.050 4.170 0.018 0.000 0.242 356 I C 2.728 178.876 176.117 0.051 0.000 1.088 356 I CA 1.236 62.556 61.300 0.033 0.000 1.357 356 I CB -0.822 37.182 38.000 0.007 0.000 1.051 356 I HN 0.375 nan 8.210 nan 0.000 0.409 357 G N 0.850 109.667 108.800 0.028 0.000 2.442 357 G HA2 -0.197 3.774 3.960 0.018 0.000 0.219 357 G HA3 -0.197 3.774 3.960 0.018 0.000 0.219 357 G C 1.689 176.588 174.900 -0.002 0.000 1.141 357 G CA 0.702 45.810 45.100 0.013 0.000 0.763 357 G HN 0.310 nan 8.290 nan 0.000 0.554 358 I N -0.897 119.670 120.570 -0.004 0.000 2.133 358 I HA -0.129 4.052 4.170 0.018 0.000 0.238 358 I C 2.434 178.468 176.117 -0.138 0.000 1.074 358 I CA 0.962 62.216 61.300 -0.076 0.000 1.342 358 I CB -0.355 37.582 38.000 -0.105 0.000 1.053 358 I HN 0.091 nan 8.210 nan 0.000 0.404 359 Y N 0.517 120.723 120.300 -0.157 0.000 2.139 359 Y HA -0.282 4.278 4.550 0.017 0.000 0.282 359 Y C 2.603 178.415 175.900 -0.146 0.000 1.179 359 Y CA 1.657 59.626 58.100 -0.217 0.000 1.161 359 Y CB -0.892 37.415 38.460 -0.255 0.000 0.970 359 Y HN -0.068 nan 8.280 nan 0.000 0.511 360 V N -0.051 119.895 119.914 0.054 0.000 2.287 360 V HA -0.367 3.764 4.120 0.018 0.000 0.248 360 V C 2.134 178.218 176.094 -0.016 0.000 1.053 360 V CA 2.229 64.547 62.300 0.029 0.000 1.027 360 V CB -0.625 31.218 31.823 0.033 0.000 0.646 360 V HN 0.486 nan 8.190 nan 0.000 0.447 361 Q N -0.995 118.779 119.800 -0.043 0.000 2.119 361 Q HA -0.190 4.160 4.340 0.018 0.000 0.201 361 Q C 2.318 178.263 176.000 -0.091 0.000 0.972 361 Q CA 1.279 57.046 55.803 -0.060 0.000 0.847 361 Q CB -0.102 28.598 28.738 -0.064 0.000 0.903 361 Q HN 0.600 nan 8.270 nan 0.000 0.433 362 E N 0.406 120.517 120.200 -0.147 0.000 2.076 362 E HA -0.063 4.297 4.350 0.018 0.000 0.190 362 E C 1.992 178.503 176.600 -0.150 0.000 0.979 362 E CA 0.771 57.057 56.400 -0.190 0.000 0.807 362 E CB -0.142 29.360 29.700 -0.329 0.000 0.761 362 E HN 0.396 nan 8.360 nan 0.000 0.454 363 M N 0.497 120.023 119.600 -0.124 0.000 2.082 363 M HA -0.186 4.304 4.480 0.018 0.000 0.258 363 M C 2.376 178.648 176.300 -0.046 0.000 1.069 363 M CA 1.694 56.961 55.300 -0.055 0.000 1.102 363 M CB -0.489 32.122 32.600 0.018 0.000 1.336 363 M HN 0.058 nan 8.290 nan 0.000 0.404 364 A N 0.443 123.240 122.820 -0.039 0.000 1.986 364 A HA -0.207 4.124 4.320 0.018 0.000 0.220 364 A C 2.032 179.587 177.584 -0.048 0.000 1.171 364 A CA 1.844 53.861 52.037 -0.034 0.000 0.640 364 A CB -0.615 18.371 19.000 -0.023 0.000 0.811 364 A HN 0.492 nan 8.150 nan 0.000 0.451 365 K N -0.773 119.591 120.400 -0.061 0.000 2.283 365 K HA 0.062 4.393 4.320 0.018 0.000 0.202 365 K C -0.013 176.542 176.600 -0.075 0.000 1.048 365 K CA 0.251 56.500 56.287 -0.062 0.000 0.948 365 K CB -0.292 32.166 32.500 -0.070 0.000 0.742 365 K HN 0.434 nan 8.250 nan 0.000 0.458 366 L N 1.392 122.562 121.223 -0.089 0.000 2.331 366 L HA 0.013 4.363 4.340 0.018 0.000 0.278 366 L C 0.757 177.513 176.870 -0.189 0.000 1.106 366 L CA -0.048 54.722 54.840 -0.117 0.000 0.824 366 L CB 0.849 42.852 42.059 -0.094 0.000 1.142 366 L HN 0.071 nan 8.230 nan 0.000 0.443 367 D N 1.128 121.358 120.400 -0.282 0.000 2.602 367 D HA 0.161 4.811 4.640 0.018 0.000 0.284 367 D C 0.723 176.556 176.300 -0.779 0.000 1.065 367 D CA 0.236 53.851 54.000 -0.643 0.000 0.923 367 D CB 0.655 41.077 40.800 -0.629 0.000 1.373 367 D HN 0.581 nan 8.370 nan 0.000 0.492 368 A N 0.000 122.606 122.820 -0.357 0.000 2.254 368 A HA 0.000 4.331 4.320 0.018 0.000 0.244 368 A CA 0.000 51.951 52.037 -0.143 0.000 0.836 368 A CB 0.000 19.001 19.000 0.001 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486