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 2vv1_1_A DATA FIRST_RESID 206 DATA SEQUENCE PESADLRALA KHLYDSYIKS FPLTKAKARA ILTGXTTDKS PFVIYDMNSL DATA SEQUENCE MMGEDKIXXX XXXXXXXXXX EVAIRIFQGC QFRSVEAVQE ITEYAKSIPG DATA SEQUENCE FVNLDLNDQV TLLKYGVHEI IYTMLASLMN KDGVLISEGQ GFMTREFLKS DATA SEQUENCE LRKPFGDFME PKFEFAVKFN ALELDDSDLA IFIAVIILSG DRPGLLNVKP DATA SEQUENCE IEDIQDNLLQ ALELQLKLNH PESSQLFAKL LQKMTDLRQI VTEHVQLLQV DATA SEQUENCE IKKTETDMSL HPLLQEIYKD 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 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P C 0.000 177.300 177.300 0.000 0.000 1.155 206 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 206 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 207 E N -0.439 119.761 120.200 -0.001 0.000 2.299 207 E HA 0.009 4.360 4.350 0.001 0.000 0.193 207 E C 1.032 177.631 176.600 -0.001 0.000 0.998 207 E CA 0.729 57.129 56.400 -0.000 0.000 0.851 207 E CB -0.214 29.486 29.700 -0.000 0.000 0.795 207 E HN 0.252 nan 8.360 nan 0.000 0.492 208 S N 1.444 117.141 115.700 -0.004 0.000 2.383 208 S HA -0.175 4.296 4.470 0.001 0.000 0.229 208 S C 2.178 176.778 174.600 -0.001 0.000 1.030 208 S CA 1.207 59.403 58.200 -0.007 0.000 1.002 208 S CB -0.280 62.914 63.200 -0.010 0.000 0.829 208 S HN 0.525 nan 8.310 nan 0.000 0.467 209 A N 1.646 124.467 122.820 0.002 0.000 1.933 209 A HA -0.174 4.147 4.320 0.001 0.000 0.218 209 A C 1.708 179.299 177.584 0.011 0.000 1.175 209 A CA 1.924 53.965 52.037 0.007 0.000 0.628 209 A CB -0.699 18.305 19.000 0.006 0.000 0.814 209 A HN 0.460 nan 8.150 nan 0.000 0.444 210 D N -0.151 120.254 120.400 0.009 0.000 2.183 210 D HA -0.047 4.594 4.640 0.001 0.000 0.203 210 D C 1.763 178.073 176.300 0.017 0.000 0.969 210 D CA 0.800 54.806 54.000 0.011 0.000 0.842 210 D CB -0.167 40.637 40.800 0.006 0.000 0.957 210 D HN 0.446 nan 8.370 nan 0.000 0.484 211 L N 0.250 121.481 121.223 0.014 0.000 2.156 211 L HA -0.030 4.311 4.340 0.001 0.000 0.208 211 L C 2.258 179.145 176.870 0.029 0.000 1.095 211 L CA 0.638 55.488 54.840 0.018 0.000 0.770 211 L CB -0.156 41.904 42.059 0.002 0.000 0.914 211 L HN -0.031 nan 8.230 nan 0.000 0.439 212 R N 0.392 120.907 120.500 0.025 0.000 2.090 212 R HA 0.007 4.347 4.340 0.001 0.000 0.228 212 R C 2.335 178.669 176.300 0.057 0.000 1.110 212 R CA 1.302 57.422 56.100 0.033 0.000 0.973 212 R CB -1.009 29.305 30.300 0.023 0.000 0.869 212 R HN 0.297 nan 8.270 nan 0.000 0.440 213 A N 1.438 124.289 122.820 0.053 0.000 1.908 213 A HA -0.151 4.170 4.320 0.001 0.000 0.218 213 A C 2.192 179.839 177.584 0.104 0.000 1.181 213 A CA 1.275 53.353 52.037 0.068 0.000 0.627 213 A CB -0.533 18.491 19.000 0.041 0.000 0.818 213 A HN 0.218 nan 8.150 nan 0.000 0.445 214 L N -0.332 120.945 121.223 0.089 0.000 2.056 214 L HA -0.012 4.329 4.340 0.001 0.000 0.207 214 L C 2.657 179.628 176.870 0.168 0.000 1.078 214 L CA 2.162 57.077 54.840 0.125 0.000 0.749 214 L CB -0.817 41.293 42.059 0.084 0.000 0.901 214 L HN 0.331 nan 8.230 nan 0.000 0.433 215 A N -0.502 122.390 122.820 0.120 0.000 1.902 215 A HA -0.271 4.050 4.320 0.001 0.000 0.217 215 A C 2.475 180.153 177.584 0.156 0.000 1.181 215 A CA 2.041 54.147 52.037 0.114 0.000 0.623 215 A CB -0.651 18.384 19.000 0.060 0.000 0.818 215 A HN 0.518 nan 8.150 nan 0.000 0.443 216 K N -1.170 119.325 120.400 0.159 0.000 2.057 216 K HA -0.247 4.074 4.320 0.001 0.000 0.206 216 K C 2.046 178.772 176.600 0.210 0.000 1.050 216 K CA 1.794 58.197 56.287 0.193 0.000 0.935 216 K CB -0.348 32.241 32.500 0.148 0.000 0.715 216 K HN 0.687 nan 8.250 nan 0.000 0.439 217 H N 0.819 119.960 119.070 0.119 0.000 2.290 217 H HA -0.092 4.466 4.556 0.003 0.000 0.298 217 H C 1.925 177.340 175.328 0.144 0.000 1.087 217 H CA 2.160 58.269 56.048 0.101 0.000 1.291 217 H CB -0.305 29.496 29.762 0.066 0.000 1.369 217 H HN 0.144 nan 8.280 nan 0.000 0.492 218 L N -0.821 120.425 121.223 0.039 0.000 2.046 218 L HA -0.207 4.134 4.340 0.001 0.000 0.208 218 L C 2.330 179.356 176.870 0.261 0.000 1.077 218 L CA 1.466 56.368 54.840 0.103 0.000 0.747 218 L CB -0.659 41.544 42.059 0.241 0.000 0.896 218 L HN 0.344 nan 8.230 nan 0.000 0.432 219 Y N 1.162 121.512 120.300 0.085 0.000 2.181 219 Y HA -0.305 4.241 4.550 -0.007 0.000 0.288 219 Y C 2.272 178.250 175.900 0.131 0.000 1.146 219 Y CA 1.725 59.875 58.100 0.084 0.000 1.164 219 Y CB -0.486 37.997 38.460 0.039 0.000 0.982 219 Y HN 0.311 nan 8.280 nan 0.000 0.515 220 D N -1.035 119.355 120.400 -0.016 0.000 2.117 220 D HA -0.159 4.482 4.640 0.001 0.000 0.197 220 D C 2.044 178.303 176.300 -0.068 0.000 0.987 220 D CA 1.886 55.816 54.000 -0.115 0.000 0.829 220 D CB -0.053 40.715 40.800 -0.054 0.000 0.961 220 D HN 0.320 nan 8.370 nan 0.000 0.460 221 S N -1.092 114.587 115.700 -0.035 0.000 2.368 221 S HA -0.148 4.323 4.470 0.001 0.000 0.224 221 S C 1.717 176.421 174.600 0.173 0.000 1.029 221 S CA 0.853 59.066 58.200 0.022 0.000 0.988 221 S CB -0.702 62.465 63.200 -0.055 0.000 0.838 221 S HN 0.475 nan 8.310 nan 0.000 0.462 222 Y N 2.323 122.714 120.300 0.152 0.000 2.128 222 Y HA -0.132 4.417 4.550 -0.002 0.000 0.284 222 Y C 1.943 177.860 175.900 0.029 0.000 1.154 222 Y CA 1.376 59.509 58.100 0.054 0.000 1.149 222 Y CB -0.436 38.088 38.460 0.107 0.000 0.976 222 Y HN 0.138 nan 8.280 nan 0.000 0.505 223 I N 0.399 121.044 120.570 0.125 0.000 2.286 223 I HA -0.322 3.848 4.170 0.001 0.000 0.248 223 I C 2.145 178.199 176.117 -0.105 0.000 1.115 223 I CA 1.693 62.973 61.300 -0.034 0.000 1.392 223 I CB -0.369 37.546 38.000 -0.143 0.000 1.065 223 I HN 0.239 nan 8.210 nan 0.000 0.418 224 K N 0.100 120.436 120.400 -0.106 0.000 2.217 224 K HA -0.016 4.305 4.320 0.001 0.000 0.202 224 K C 2.085 178.569 176.600 -0.194 0.000 1.051 224 K CA 1.211 57.425 56.287 -0.121 0.000 0.952 224 K CB 0.025 32.471 32.500 -0.090 0.000 0.736 224 K HN 0.199 nan 8.250 nan 0.000 0.453 225 S N 0.145 115.649 115.700 -0.327 0.000 2.470 225 S HA 0.118 4.589 4.470 0.001 0.000 0.222 225 S C 0.033 174.179 174.600 -0.757 0.000 1.024 225 S CA 0.278 58.127 58.200 -0.584 0.000 0.931 225 S CB 0.152 62.856 63.200 -0.826 0.000 0.791 225 S HN 0.051 nan 8.310 nan 0.000 0.513 226 F N 1.672 121.434 119.950 -0.313 0.000 2.375 226 F HA 0.432 4.958 4.527 -0.000 0.000 0.361 226 F C -2.050 173.602 175.800 -0.245 0.000 1.117 226 F CA -2.587 55.209 58.000 -0.340 0.000 1.037 226 F CB 0.994 39.644 39.000 -0.583 0.000 1.192 226 F HN -0.094 nan 8.300 nan 0.000 0.452 227 P HA -0.127 nan 4.420 nan 0.000 0.218 227 P C 0.032 177.334 177.300 0.004 0.000 1.149 227 P CA 0.942 64.033 63.100 -0.015 0.000 0.817 227 P CB 0.410 32.103 31.700 -0.012 0.000 0.785 228 L N 0.661 121.890 121.223 0.011 0.000 2.313 228 L HA 0.325 4.666 4.340 0.001 0.000 0.273 228 L C 0.270 177.144 176.870 0.007 0.000 1.028 228 L CA -0.626 54.224 54.840 0.016 0.000 0.871 228 L CB -0.091 41.980 42.059 0.021 0.000 1.242 228 L HN -0.106 nan 8.230 nan 0.000 0.434 229 T N 0.094 114.671 114.554 0.039 0.000 2.788 229 T HA 0.202 4.553 4.350 0.001 0.000 0.280 229 T C 1.037 175.806 174.700 0.115 0.000 0.984 229 T CA -0.199 61.959 62.100 0.097 0.000 0.972 229 T CB 0.912 69.884 68.868 0.174 0.000 1.039 229 T HN 0.623 nan 8.240 nan 0.000 0.530 230 K N 0.003 120.503 120.400 0.167 0.000 2.155 230 K HA 0.036 4.356 4.320 0.001 0.000 0.203 230 K C 2.432 179.097 176.600 0.109 0.000 1.052 230 K CA 0.919 57.284 56.287 0.130 0.000 0.948 230 K CB -0.777 31.806 32.500 0.139 0.000 0.728 230 K HN 0.698 nan 8.250 nan 0.000 0.448 231 A N 1.756 124.650 122.820 0.125 0.000 1.908 231 A HA -0.227 4.094 4.320 0.001 0.000 0.218 231 A C 2.049 179.680 177.584 0.077 0.000 1.181 231 A CA 1.928 54.024 52.037 0.098 0.000 0.627 231 A CB -0.482 18.588 19.000 0.116 0.000 0.818 231 A HN 0.388 nan 8.150 nan 0.000 0.445 232 K N -0.475 119.973 120.400 0.079 0.000 2.025 232 K HA -0.009 4.312 4.320 0.001 0.000 0.207 232 K C 2.196 178.833 176.600 0.061 0.000 1.049 232 K CA 1.184 57.508 56.287 0.062 0.000 0.933 232 K CB -0.383 32.152 32.500 0.058 0.000 0.714 232 K HN 0.323 nan 8.250 nan 0.000 0.438 233 A N 1.810 124.672 122.820 0.070 0.000 1.892 233 A HA -0.199 4.121 4.320 0.001 0.000 0.218 233 A C 2.102 179.727 177.584 0.068 0.000 1.188 233 A CA 1.575 53.658 52.037 0.077 0.000 0.631 233 A CB -0.552 18.500 19.000 0.086 0.000 0.822 233 A HN 0.256 nan 8.150 nan 0.000 0.447 234 R N -0.530 120.008 120.500 0.063 0.000 2.092 234 R HA -0.007 4.334 4.340 0.001 0.000 0.231 234 R C 2.396 178.713 176.300 0.030 0.000 1.119 234 R CA 1.320 57.448 56.100 0.047 0.000 0.970 234 R CB -1.272 29.055 30.300 0.046 0.000 0.864 234 R HN 0.552 nan 8.270 nan 0.000 0.440 235 A N 1.081 123.921 122.820 0.033 0.000 1.933 235 A HA -0.107 4.214 4.320 0.001 0.000 0.218 235 A C 2.285 179.876 177.584 0.012 0.000 1.175 235 A CA 1.166 53.216 52.037 0.022 0.000 0.628 235 A CB -0.423 18.594 19.000 0.028 0.000 0.814 235 A HN 0.190 nan 8.150 nan 0.000 0.444 236 I N -0.613 119.969 120.570 0.020 0.000 2.233 236 I HA -0.196 3.974 4.170 0.001 0.000 0.243 236 I C 2.319 178.419 176.117 -0.029 0.000 1.093 236 I CA 0.905 62.210 61.300 0.008 0.000 1.380 236 I CB -0.287 37.734 38.000 0.035 0.000 1.067 236 I HN 0.262 nan 8.210 nan 0.000 0.413 237 L N 0.287 121.496 121.223 -0.023 0.000 2.093 237 L HA -0.171 4.169 4.340 0.001 0.000 0.208 237 L C 2.618 179.437 176.870 -0.086 0.000 1.085 237 L CA 1.915 56.708 54.840 -0.079 0.000 0.755 237 L CB -0.820 41.231 42.059 -0.013 0.000 0.904 237 L HN 0.426 nan 8.230 nan 0.000 0.435 238 T N -3.361 111.168 114.554 -0.043 0.000 3.065 238 T HA 0.148 4.498 4.350 0.001 0.000 0.252 238 T C 1.121 175.796 174.700 -0.041 0.000 1.099 238 T CA 0.206 62.283 62.100 -0.039 0.000 1.063 238 T CB -0.324 68.534 68.868 -0.017 0.000 0.948 238 T HN 0.229 nan 8.240 nan 0.000 0.506 242 T N -2.119 112.435 114.554 0.000 0.000 3.001 242 T HA 0.180 4.531 4.350 0.001 0.000 0.251 242 T C 1.076 175.782 174.700 0.010 0.000 1.040 242 T CA 0.778 62.880 62.100 0.003 0.000 0.985 242 T CB -0.106 68.764 68.868 0.003 0.000 1.011 242 T HN 0.814 nan 8.240 nan 0.000 0.509 243 D N 1.536 121.943 120.400 0.011 0.000 2.367 243 D HA 0.002 4.643 4.640 0.001 0.000 0.207 243 D C 1.285 177.598 176.300 0.021 0.000 1.034 243 D CA 0.091 54.100 54.000 0.016 0.000 0.861 243 D CB 0.059 40.867 40.800 0.014 0.000 0.943 243 D HN 0.375 nan 8.370 nan 0.000 0.515 244 K N 0.583 120.994 120.400 0.019 0.000 2.387 244 K HA 0.193 4.513 4.320 0.001 0.000 0.203 244 K C 0.153 176.769 176.600 0.026 0.000 1.030 244 K CA -0.248 56.054 56.287 0.025 0.000 1.099 244 K CB 1.135 33.647 32.500 0.021 0.000 0.863 244 K HN -0.140 nan 8.250 nan 0.000 0.529 245 S N 4.198 119.910 115.700 0.021 0.000 2.515 245 S HA 0.087 4.558 4.470 0.001 0.000 0.285 245 S C -1.720 172.911 174.600 0.052 0.000 1.265 245 S CA -0.754 57.456 58.200 0.018 0.000 1.079 245 S CB 0.144 63.351 63.200 0.011 0.000 0.877 245 S HN 0.209 nan 8.310 nan 0.000 0.493 246 P HA 0.366 nan 4.420 nan 0.000 0.282 246 P C -0.737 176.656 177.300 0.154 0.000 1.259 246 P CA -0.706 62.467 63.100 0.122 0.000 0.826 246 P CB 0.617 32.398 31.700 0.134 0.000 1.064 247 F N 1.652 121.649 119.950 0.078 0.000 2.399 247 F HA 0.297 4.825 4.527 0.001 0.000 0.342 247 F C -0.445 175.432 175.800 0.128 0.000 1.106 247 F CA -0.230 57.817 58.000 0.079 0.000 1.196 247 F CB 0.845 39.882 39.000 0.062 0.000 1.163 247 F HN -0.010 nan 8.300 nan 0.000 0.547 248 V N 7.493 127.089 119.914 -0.530 0.000 2.398 248 V HA 0.342 4.463 4.120 0.001 0.000 0.286 248 V C 0.025 176.010 176.094 -0.183 0.000 1.026 248 V CA -0.748 61.448 62.300 -0.173 0.000 0.868 248 V CB 1.454 33.222 31.823 -0.091 0.000 0.982 248 V HN 0.545 nan 8.190 nan 0.000 0.443 249 I N 5.966 126.555 120.570 0.031 0.000 2.330 249 I HA 0.327 4.498 4.170 0.001 0.000 0.289 249 I C 0.171 176.231 176.117 -0.095 0.000 1.001 249 I CA -0.255 61.010 61.300 -0.059 0.000 1.193 249 I CB 0.786 38.733 38.000 -0.089 0.000 1.345 249 I HN 0.885 nan 8.210 nan 0.000 0.461 250 Y N 3.687 123.774 120.300 -0.355 0.000 2.610 250 Y HA 0.407 4.958 4.550 0.002 0.000 0.254 250 Y C -0.236 175.490 175.900 -0.290 0.000 1.110 250 Y CA -0.735 57.225 58.100 -0.233 0.000 1.238 250 Y CB 0.514 38.924 38.460 -0.084 0.000 1.322 250 Y HN 0.490 nan 8.280 nan 0.000 0.547 251 D N -0.521 119.236 120.400 -1.072 0.000 2.639 251 D HA 0.131 4.772 4.640 0.001 0.000 0.271 251 D C 0.373 176.303 176.300 -0.618 0.000 1.254 251 D CA -0.670 52.904 54.000 -0.711 0.000 0.810 251 D CB 0.731 41.126 40.800 -0.676 0.000 1.351 251 D HN 0.121 nan 8.370 nan 0.000 0.427 252 M N 0.213 119.712 119.600 -0.168 0.000 2.149 252 M HA -0.140 4.341 4.480 0.001 0.000 0.261 252 M C 1.388 177.624 176.300 -0.106 0.000 1.064 252 M CA 1.586 56.858 55.300 -0.046 0.000 1.102 252 M CB -0.570 32.068 32.600 0.064 0.000 1.369 252 M HN 0.362 nan 8.290 nan 0.000 0.408 253 N N 0.492 119.108 118.700 -0.139 0.000 2.058 253 N HA -0.115 4.626 4.740 0.001 0.000 0.191 253 N C 1.841 177.307 175.510 -0.073 0.000 1.037 253 N CA 1.993 54.989 53.050 -0.089 0.000 0.848 253 N CB -0.385 38.056 38.487 -0.077 0.000 1.021 253 N HN 0.369 nan 8.380 nan 0.000 0.422 254 S N -0.026 115.576 115.700 -0.163 0.000 2.474 254 S HA -0.070 4.401 4.470 0.001 0.000 0.235 254 S C 1.872 176.517 174.600 0.076 0.000 0.997 254 S CA 0.436 58.645 58.200 0.015 0.000 0.949 254 S CB -0.385 62.739 63.200 -0.126 0.000 0.766 254 S HN 0.254 nan 8.310 nan 0.000 0.517 255 L N 1.192 122.351 121.223 -0.107 0.000 1.988 255 L HA 0.161 4.502 4.340 0.001 0.000 0.207 255 L C 2.386 179.258 176.870 0.002 0.000 1.071 255 L CA 1.852 56.654 54.840 -0.063 0.000 0.744 255 L CB -0.771 41.237 42.059 -0.084 0.000 0.893 255 L HN 0.197 nan 8.230 nan 0.000 0.433 256 M N -1.002 118.592 119.600 -0.010 0.000 2.446 256 M HA -0.128 4.353 4.480 0.001 0.000 0.263 256 M C 1.989 178.270 176.300 -0.032 0.000 1.066 256 M CA 1.203 56.495 55.300 -0.013 0.000 1.087 256 M CB -0.802 31.792 32.600 -0.010 0.000 1.406 256 M HN 0.374 nan 8.290 nan 0.000 0.459 257 M N -1.276 118.317 119.600 -0.012 0.000 2.287 257 M HA 0.037 4.518 4.480 0.001 0.000 0.266 257 M C 2.220 178.352 176.300 -0.280 0.000 1.079 257 M CA 1.222 56.483 55.300 -0.064 0.000 1.146 257 M CB -1.491 31.170 32.600 0.100 0.000 1.374 257 M HN 0.293 nan 8.290 nan 0.000 0.435 258 G N 0.146 108.859 108.800 -0.144 0.000 2.422 258 G HA2 -0.238 3.723 3.960 0.001 0.000 0.218 258 G HA3 -0.238 3.723 3.960 0.001 0.000 0.218 258 G C 1.410 176.194 174.900 -0.193 0.000 1.146 258 G CA 0.924 45.872 45.100 -0.254 0.000 0.769 258 G HN 0.581 nan 8.290 nan 0.000 0.547 259 E N 0.482 120.621 120.200 -0.102 0.000 2.160 259 E HA -0.165 4.186 4.350 0.001 0.000 0.195 259 E C 1.730 178.265 176.600 -0.108 0.000 0.991 259 E CA 1.465 57.819 56.400 -0.077 0.000 0.810 259 E CB -0.071 29.600 29.700 -0.048 0.000 0.742 259 E HN 0.437 nan 8.360 nan 0.000 0.466 260 D N 0.209 120.518 120.400 -0.152 0.000 2.077 260 D HA -0.155 4.486 4.640 0.001 0.000 0.197 260 D C 1.861 178.065 176.300 -0.161 0.000 0.983 260 D CA 1.414 55.329 54.000 -0.143 0.000 0.841 260 D CB -0.162 40.550 40.800 -0.146 0.000 0.992 260 D HN 0.052 nan 8.370 nan 0.000 0.450 261 K N 0.289 120.534 120.400 -0.258 0.000 2.044 261 K HA -0.126 4.195 4.320 0.001 0.000 0.210 261 K C 0.820 177.342 176.600 -0.130 0.000 1.049 261 K CA 0.808 56.962 56.287 -0.221 0.000 0.927 261 K CB -0.244 32.037 32.500 -0.364 0.000 0.713 261 K HN 0.107 nan 8.250 nan 0.000 0.443 277 V N -0.213 119.672 119.914 -0.047 0.000 3.444 277 V HA 0.151 4.272 4.120 0.001 0.000 0.210 277 V C 1.747 177.782 176.094 -0.100 0.000 1.217 277 V CA 1.212 63.493 62.300 -0.031 0.000 1.302 277 V CB -0.616 31.209 31.823 0.003 0.000 1.341 277 V HN 0.785 nan 8.190 nan 0.000 0.522 278 A N 0.051 122.762 122.820 -0.182 0.000 2.024 278 A HA -0.165 4.156 4.320 0.001 0.000 0.220 278 A C 1.978 179.189 177.584 -0.621 0.000 1.164 278 A CA 2.057 53.885 52.037 -0.349 0.000 0.643 278 A CB -0.564 18.238 19.000 -0.330 0.000 0.806 278 A HN 0.494 nan 8.150 nan 0.000 0.451 279 I N -1.013 119.234 120.570 -0.538 0.000 2.333 279 I HA -0.060 4.111 4.170 0.001 0.000 0.246 279 I C 2.373 178.416 176.117 -0.123 0.000 1.106 279 I CA 1.303 62.345 61.300 -0.430 0.000 1.411 279 I CB -0.447 37.416 38.000 -0.228 0.000 1.082 279 I HN 0.318 nan 8.210 nan 0.000 0.420 280 R N 1.109 121.556 120.500 -0.087 0.000 2.096 280 R HA -0.188 4.153 4.340 0.001 0.000 0.235 280 R C 2.235 178.533 176.300 -0.004 0.000 1.127 280 R CA 1.910 57.997 56.100 -0.022 0.000 0.968 280 R CB -0.312 29.981 30.300 -0.012 0.000 0.861 280 R HN 0.489 nan 8.270 nan 0.000 0.440 281 I N -2.313 118.249 120.570 -0.014 0.000 2.716 281 I HA 0.003 4.174 4.170 0.001 0.000 0.259 281 I C 1.859 177.976 176.117 0.001 0.000 1.172 281 I CA 0.942 62.252 61.300 0.016 0.000 1.478 281 I CB -0.639 37.388 38.000 0.046 0.000 1.104 281 I HN -0.005 nan 8.210 nan 0.000 0.439 282 F N 1.591 121.443 119.950 -0.164 0.000 2.171 282 F HA -0.147 4.381 4.527 0.002 0.000 0.300 282 F C 2.442 178.212 175.800 -0.050 0.000 1.090 282 F CA 1.798 59.710 58.000 -0.146 0.000 1.293 282 F CB -0.293 38.568 39.000 -0.231 0.000 1.013 282 F HN 0.091 nan 8.300 nan 0.000 0.486 283 Q N 0.058 119.865 119.800 0.012 0.000 2.167 283 Q HA 0.002 4.342 4.340 0.001 0.000 0.202 283 Q C 2.470 178.455 176.000 -0.025 0.000 0.970 283 Q CA 1.513 57.315 55.803 -0.000 0.000 0.855 283 Q CB -0.828 27.953 28.738 0.071 0.000 0.911 283 Q HN 0.514 nan 8.270 nan 0.000 0.438 284 G N -0.386 108.404 108.800 -0.017 0.000 2.459 284 G HA2 -0.302 3.659 3.960 0.001 0.000 0.217 284 G HA3 -0.302 3.659 3.960 0.001 0.000 0.217 284 G C 1.494 176.404 174.900 0.018 0.000 1.183 284 G CA 1.091 46.210 45.100 0.032 0.000 0.776 284 G HN 0.460 nan 8.290 nan 0.000 0.552 285 C N -0.155 119.083 119.300 -0.103 0.000 2.413 285 C HA -0.046 4.415 4.460 0.001 0.000 0.277 285 C C 2.792 177.676 174.990 -0.177 0.000 1.265 285 C CA 1.124 60.054 59.018 -0.147 0.000 1.752 285 C CB -1.008 26.590 27.740 -0.236 0.000 1.998 285 C HN 0.629 nan 8.230 nan 0.000 0.489 286 Q N 0.040 119.689 119.800 -0.252 0.000 2.030 286 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 286 Q C 2.001 177.958 176.000 -0.072 0.000 0.986 286 Q CA 2.189 57.890 55.803 -0.171 0.000 0.843 286 Q CB -0.410 28.244 28.738 -0.140 0.000 0.904 286 Q HN 0.710 nan 8.270 nan 0.000 0.420 287 F N 0.598 120.492 119.950 -0.094 0.000 2.134 287 F HA -0.208 4.320 4.527 0.001 0.000 0.299 287 F C 2.244 177.988 175.800 -0.094 0.000 1.097 287 F CA 1.685 59.646 58.000 -0.064 0.000 1.264 287 F CB -0.100 38.884 39.000 -0.026 0.000 1.001 287 F HN 0.014 nan 8.300 nan 0.000 0.479 288 R N 0.875 121.241 120.500 -0.224 0.000 2.073 288 R HA -0.108 4.232 4.340 0.001 0.000 0.234 288 R C 2.212 178.314 176.300 -0.330 0.000 1.134 288 R CA 2.109 58.030 56.100 -0.298 0.000 0.952 288 R CB -1.206 29.051 30.300 -0.073 0.000 0.850 288 R HN 0.302 nan 8.270 nan 0.000 0.433 289 S N -0.357 115.187 115.700 -0.260 0.000 2.383 289 S HA -0.110 4.361 4.470 0.001 0.000 0.229 289 S C 1.921 176.321 174.600 -0.333 0.000 1.030 289 S CA 1.344 59.386 58.200 -0.265 0.000 1.002 289 S CB -0.302 62.788 63.200 -0.184 0.000 0.829 289 S HN 0.163 nan 8.310 nan 0.000 0.467 290 V N 1.621 121.295 119.914 -0.399 0.000 2.407 290 V HA -0.165 3.956 4.120 0.001 0.000 0.248 290 V C 2.394 178.236 176.094 -0.420 0.000 1.055 290 V CA 1.588 63.610 62.300 -0.463 0.000 1.049 290 V CB -0.531 30.922 31.823 -0.616 0.000 0.662 290 V HN 0.483 nan 8.190 nan 0.000 0.455 291 E N -0.062 119.836 120.200 -0.503 0.000 2.077 291 E HA -0.190 4.160 4.350 0.001 0.000 0.193 291 E C 2.343 178.792 176.600 -0.253 0.000 0.989 291 E CA 1.265 57.425 56.400 -0.400 0.000 0.800 291 E CB -0.259 29.160 29.700 -0.468 0.000 0.746 291 E HN 0.595 nan 8.360 nan 0.000 0.452 292 A N 0.728 123.402 122.820 -0.243 0.000 1.902 292 A HA -0.147 4.174 4.320 0.001 0.000 0.217 292 A C 2.448 179.937 177.584 -0.159 0.000 1.181 292 A CA 1.146 53.085 52.037 -0.163 0.000 0.623 292 A CB -0.622 18.255 19.000 -0.206 0.000 0.818 292 A HN 0.127 nan 8.150 nan 0.000 0.443 293 V N 0.097 119.870 119.914 -0.235 0.000 2.332 293 V HA -0.360 3.761 4.120 0.001 0.000 0.248 293 V C 2.655 178.653 176.094 -0.161 0.000 1.055 293 V CA 2.383 64.549 62.300 -0.223 0.000 1.038 293 V CB -1.040 30.623 31.823 -0.267 0.000 0.651 293 V HN 0.678 nan 8.190 nan 0.000 0.450 294 Q N -0.155 119.545 119.800 -0.168 0.000 2.050 294 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 294 Q C 2.264 178.185 176.000 -0.132 0.000 0.980 294 Q CA 2.010 57.731 55.803 -0.137 0.000 0.840 294 Q CB -0.257 28.397 28.738 -0.141 0.000 0.898 294 Q HN 0.719 nan 8.270 nan 0.000 0.424 295 E N 0.693 120.812 120.200 -0.134 0.000 2.051 295 E HA -0.168 4.183 4.350 0.001 0.000 0.192 295 E C 2.053 178.531 176.600 -0.203 0.000 0.991 295 E CA 0.986 57.267 56.400 -0.199 0.000 0.799 295 E CB -0.169 29.455 29.700 -0.128 0.000 0.748 295 E HN 0.343 nan 8.360 nan 0.000 0.449 296 I N 1.237 121.814 120.570 0.012 0.000 2.163 296 I HA -0.276 3.895 4.170 0.001 0.000 0.243 296 I C 2.427 178.536 176.117 -0.013 0.000 1.085 296 I CA 1.238 62.601 61.300 0.106 0.000 1.347 296 I CB -0.444 37.589 38.000 0.055 0.000 1.044 296 I HN 0.128 nan 8.210 nan 0.000 0.408 297 T N -0.145 114.365 114.554 -0.074 0.000 2.720 297 T HA -0.267 4.084 4.350 0.001 0.000 0.268 297 T C 1.800 176.437 174.700 -0.105 0.000 1.037 297 T CA 1.742 63.788 62.100 -0.089 0.000 1.144 297 T CB -0.276 68.550 68.868 -0.071 0.000 0.864 297 T HN 0.457 nan 8.240 nan 0.000 0.444 298 E N -0.353 119.776 120.200 -0.118 0.000 2.077 298 E HA -0.186 4.165 4.350 0.001 0.000 0.193 298 E C 2.018 178.540 176.600 -0.131 0.000 0.989 298 E CA 0.941 57.264 56.400 -0.127 0.000 0.800 298 E CB -0.220 29.383 29.700 -0.162 0.000 0.746 298 E HN 0.620 nan 8.360 nan 0.000 0.452 299 Y N 0.815 120.941 120.300 -0.289 0.000 2.181 299 Y HA -0.143 4.409 4.550 0.003 0.000 0.288 299 Y C 2.067 177.851 175.900 -0.193 0.000 1.146 299 Y CA 1.530 59.483 58.100 -0.245 0.000 1.164 299 Y CB -0.687 37.641 38.460 -0.221 0.000 0.982 299 Y HN 0.136 nan 8.280 nan 0.000 0.515 300 A N 0.781 123.404 122.820 -0.328 0.000 1.892 300 A HA -0.284 4.037 4.320 0.001 0.000 0.218 300 A C 2.203 179.415 177.584 -0.621 0.000 1.188 300 A CA 2.315 53.944 52.037 -0.680 0.000 0.631 300 A CB -0.705 17.773 19.000 -0.870 0.000 0.822 300 A HN 0.558 nan 8.150 nan 0.000 0.447 301 K N 0.409 120.638 120.400 -0.284 0.000 2.281 301 K HA -0.132 4.189 4.320 0.001 0.000 0.203 301 K C 2.086 178.663 176.600 -0.040 0.000 1.046 301 K CA 1.499 57.769 56.287 -0.027 0.000 0.938 301 K CB -0.235 32.269 32.500 0.006 0.000 0.737 301 K HN 0.706 nan 8.250 nan 0.000 0.458 302 S N 0.579 116.182 115.700 -0.163 0.000 2.527 302 S HA 0.045 4.516 4.470 0.001 0.000 0.222 302 S C 0.856 175.455 174.600 -0.001 0.000 0.985 302 S CA -0.158 57.995 58.200 -0.077 0.000 0.921 302 S CB -0.301 62.789 63.200 -0.183 0.000 0.772 302 S HN 0.109 nan 8.310 nan 0.000 0.529 303 I N 3.479 123.956 120.570 -0.154 0.000 2.505 303 I HA 0.209 4.380 4.170 0.001 0.000 0.287 303 I C -2.423 173.736 176.117 0.070 0.000 1.104 303 I CA -2.215 59.051 61.300 -0.056 0.000 1.387 303 I CB 0.314 38.234 38.000 -0.133 0.000 1.404 303 I HN -0.013 nan 8.210 nan 0.000 0.528 304 P HA -0.046 nan 4.420 nan 0.000 0.261 304 P C 0.915 178.251 177.300 0.059 0.000 1.173 304 P CA 0.945 64.059 63.100 0.025 0.000 0.760 304 P CB 0.555 32.239 31.700 -0.027 0.000 0.783 305 G N 2.688 111.518 108.800 0.051 0.000 2.320 305 G HA2 -0.402 3.559 3.960 0.001 0.000 0.242 305 G HA3 -0.402 3.559 3.960 0.001 0.000 0.242 305 G C 0.943 175.881 174.900 0.062 0.000 1.033 305 G CA 0.310 45.436 45.100 0.043 0.000 0.620 305 G HN 0.500 nan 8.290 nan 0.000 0.517 306 F N 2.332 122.269 119.950 -0.022 0.000 2.043 306 F HA -0.119 4.410 4.527 0.003 0.000 0.297 306 F C 2.832 178.620 175.800 -0.020 0.000 1.121 306 F CA 3.672 61.659 58.000 -0.022 0.000 1.199 306 F CB -0.479 38.499 39.000 -0.036 0.000 0.968 306 F HN 0.547 nan 8.300 nan 0.000 0.478 307 V N -1.108 118.852 119.914 0.077 0.000 2.913 307 V HA -0.187 3.934 4.120 0.001 0.000 0.260 307 V C 1.493 177.526 176.094 -0.101 0.000 1.098 307 V CA 2.000 64.282 62.300 -0.030 0.000 1.121 307 V CB -1.123 30.747 31.823 0.079 0.000 0.714 307 V HN 0.445 nan 8.190 nan 0.000 0.487 308 N N 0.677 119.325 118.700 -0.086 0.000 2.461 308 N HA 0.234 4.974 4.740 0.001 0.000 0.188 308 N C 0.590 176.035 175.510 -0.109 0.000 1.134 308 N CA 0.270 53.275 53.050 -0.076 0.000 0.878 308 N CB 0.215 38.677 38.487 -0.042 0.000 0.972 308 N HN 0.491 nan 8.380 nan 0.000 0.456 309 L N 0.652 121.762 121.223 -0.188 0.000 2.456 309 L HA 0.138 4.479 4.340 0.001 0.000 0.257 309 L C 1.031 177.796 176.870 -0.175 0.000 1.162 309 L CA -0.623 54.102 54.840 -0.191 0.000 0.808 309 L CB 0.559 42.448 42.059 -0.284 0.000 1.136 309 L HN 0.037 nan 8.230 nan 0.000 0.466 310 D N 0.987 121.311 120.400 -0.127 0.000 2.533 310 D HA -0.080 4.561 4.640 0.001 0.000 0.236 310 D C 1.020 177.250 176.300 -0.117 0.000 1.137 310 D CA 0.132 54.075 54.000 -0.096 0.000 0.867 310 D CB 1.067 41.828 40.800 -0.065 0.000 1.170 310 D HN 0.518 nan 8.370 nan 0.000 0.474 311 L N 5.409 126.578 121.223 -0.090 0.000 2.013 311 L HA -0.279 4.062 4.340 0.001 0.000 0.212 311 L C 1.985 178.818 176.870 -0.061 0.000 1.073 311 L CA 1.423 56.215 54.840 -0.080 0.000 0.753 311 L CB -0.274 41.756 42.059 -0.048 0.000 0.890 311 L HN 0.494 nan 8.230 nan 0.000 0.432 312 N N 0.087 118.763 118.700 -0.040 0.000 2.137 312 N HA -0.217 4.524 4.740 0.001 0.000 0.190 312 N C 1.351 176.853 175.510 -0.013 0.000 1.017 312 N CA 1.896 54.935 53.050 -0.018 0.000 0.859 312 N CB -0.453 38.028 38.487 -0.009 0.000 1.002 312 N HN 0.507 nan 8.380 nan 0.000 0.428 313 D N 1.093 121.470 120.400 -0.038 0.000 2.149 313 D HA -0.059 4.582 4.640 0.001 0.000 0.201 313 D C 2.045 178.319 176.300 -0.044 0.000 0.972 313 D CA 0.601 54.584 54.000 -0.029 0.000 0.835 313 D CB -0.210 40.558 40.800 -0.053 0.000 0.966 313 D HN 0.350 nan 8.370 nan 0.000 0.476 314 Q N 0.291 120.005 119.800 -0.143 0.000 2.061 314 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 314 Q C 2.331 178.379 176.000 0.081 0.000 0.984 314 Q CA 1.054 56.742 55.803 -0.191 0.000 0.846 314 Q CB -0.069 28.492 28.738 -0.295 0.000 0.902 314 Q HN 0.165 nan 8.270 nan 0.000 0.421 315 V N 0.455 120.391 119.914 0.037 0.000 2.343 315 V HA -0.258 3.863 4.120 0.001 0.000 0.247 315 V C 2.226 178.357 176.094 0.062 0.000 1.051 315 V CA 2.154 64.484 62.300 0.050 0.000 1.036 315 V CB -0.791 31.043 31.823 0.018 0.000 0.654 315 V HN 0.440 nan 8.190 nan 0.000 0.451 316 T N 0.431 115.032 114.554 0.078 0.000 2.708 316 T HA -0.142 4.209 4.350 0.001 0.000 0.266 316 T C 1.885 176.714 174.700 0.214 0.000 1.037 316 T CA 1.585 63.771 62.100 0.143 0.000 1.146 316 T CB -0.319 68.644 68.868 0.157 0.000 0.865 316 T HN 0.298 nan 8.240 nan 0.000 0.435 317 L N 0.288 121.627 121.223 0.193 0.000 2.079 317 L HA -0.068 4.273 4.340 0.001 0.000 0.210 317 L C 2.444 179.427 176.870 0.188 0.000 1.081 317 L CA 1.078 56.052 54.840 0.224 0.000 0.752 317 L CB -0.553 41.682 42.059 0.295 0.000 0.896 317 L HN 0.262 nan 8.230 nan 0.000 0.433 318 L N -0.346 120.973 121.223 0.160 0.000 2.044 318 L HA -0.196 4.144 4.340 0.001 0.000 0.205 318 L C 2.728 179.588 176.870 -0.016 0.000 1.075 318 L CA 1.139 56.017 54.840 0.063 0.000 0.747 318 L CB -0.476 41.620 42.059 0.061 0.000 0.903 318 L HN 0.230 nan 8.230 nan 0.000 0.435 319 K N -0.191 120.181 120.400 -0.046 0.000 2.113 319 K HA -0.231 4.090 4.320 0.001 0.000 0.208 319 K C 1.940 178.388 176.600 -0.254 0.000 1.047 319 K CA 1.875 58.044 56.287 -0.198 0.000 0.928 319 K CB -0.109 32.215 32.500 -0.294 0.000 0.716 319 K HN 0.286 nan 8.250 nan 0.000 0.446 320 Y N -1.256 119.057 120.300 0.022 0.000 2.503 320 Y HA 0.135 4.686 4.550 0.001 0.000 0.277 320 Y C 2.276 178.186 175.900 0.017 0.000 1.102 320 Y CA 0.523 58.644 58.100 0.035 0.000 1.261 320 Y CB 0.446 38.929 38.460 0.038 0.000 1.096 320 Y HN 0.170 nan 8.280 nan 0.000 0.546 321 G N -1.095 107.779 108.800 0.123 0.000 2.744 321 G HA2 -0.069 3.892 3.960 0.001 0.000 0.211 321 G HA3 -0.069 3.892 3.960 0.001 0.000 0.211 321 G C 1.599 176.469 174.900 -0.051 0.000 1.146 321 G CA 0.414 45.538 45.100 0.039 0.000 0.787 321 G HN 0.182 nan 8.290 nan 0.000 0.534 322 V N 0.704 120.554 119.914 -0.107 0.000 2.287 322 V HA -0.244 3.876 4.120 0.001 0.000 0.248 322 V C 2.466 178.327 176.094 -0.388 0.000 1.053 322 V CA 2.294 64.443 62.300 -0.251 0.000 1.027 322 V CB -0.579 31.043 31.823 -0.335 0.000 0.646 322 V HN 0.499 nan 8.190 nan 0.000 0.447 323 H N -0.516 118.423 119.070 -0.219 0.000 2.428 323 H HA -0.066 4.491 4.556 0.002 0.000 0.296 323 H C 2.348 177.472 175.328 -0.340 0.000 1.062 323 H CA 1.463 57.305 56.048 -0.343 0.000 1.350 323 H CB 0.109 29.783 29.762 -0.147 0.000 1.403 323 H HN 0.513 nan 8.280 nan 0.000 0.533 324 E N 0.279 120.454 120.200 -0.042 0.000 2.110 324 E HA -0.136 4.215 4.350 0.001 0.000 0.193 324 E C 1.880 178.401 176.600 -0.131 0.000 0.988 324 E CA 1.001 57.378 56.400 -0.039 0.000 0.804 324 E CB 0.057 29.745 29.700 -0.019 0.000 0.745 324 E HN 0.501 nan 8.360 nan 0.000 0.458 325 I N 0.808 121.276 120.570 -0.171 0.000 2.353 325 I HA -0.224 3.947 4.170 0.001 0.000 0.248 325 I C 2.302 178.273 176.117 -0.244 0.000 1.119 325 I CA 0.829 62.022 61.300 -0.179 0.000 1.417 325 I CB -0.119 37.792 38.000 -0.148 0.000 1.078 325 I HN 0.118 nan 8.210 nan 0.000 0.421 326 I N -0.126 120.219 120.570 -0.374 0.000 2.286 326 I HA -0.310 3.861 4.170 0.001 0.000 0.248 326 I C 2.204 178.095 176.117 -0.375 0.000 1.115 326 I CA 1.574 62.601 61.300 -0.455 0.000 1.392 326 I CB -0.235 37.365 38.000 -0.666 0.000 1.065 326 I HN 0.186 nan 8.210 nan 0.000 0.418 327 Y N 0.159 120.376 120.300 -0.138 0.000 2.457 327 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 327 Y C 2.720 178.584 175.900 -0.060 0.000 1.125 327 Y CA 0.631 58.650 58.100 -0.135 0.000 1.254 327 Y CB -1.247 37.063 38.460 -0.249 0.000 1.012 327 Y HN 0.075 nan 8.280 nan 0.000 0.555 328 T N -0.238 114.312 114.554 -0.007 0.000 2.812 328 T HA -0.132 4.219 4.350 0.001 0.000 0.264 328 T C 1.937 176.624 174.700 -0.022 0.000 1.042 328 T CA 1.400 63.468 62.100 -0.053 0.000 1.140 328 T CB -0.212 68.652 68.868 -0.007 0.000 0.870 328 T HN 0.260 nan 8.240 nan 0.000 0.445 329 M N 0.311 119.878 119.600 -0.055 0.000 2.349 329 M HA 0.131 4.612 4.480 0.001 0.000 0.266 329 M C 2.098 178.377 176.300 -0.035 0.000 1.076 329 M CA 0.660 55.916 55.300 -0.073 0.000 1.126 329 M CB -0.274 32.177 32.600 -0.249 0.000 1.392 329 M HN 0.139 nan 8.290 nan 0.000 0.440 330 L N 0.911 122.123 121.223 -0.019 0.000 2.191 330 L HA -0.039 4.302 4.340 0.001 0.000 0.212 330 L C 2.478 179.371 176.870 0.039 0.000 1.103 330 L CA 1.672 56.516 54.840 0.007 0.000 0.769 330 L CB -0.663 41.422 42.059 0.043 0.000 0.908 330 L HN 0.198 nan 8.230 nan 0.000 0.438 331 A N -1.407 121.457 122.820 0.074 0.000 1.972 331 A HA -0.187 4.133 4.320 0.001 0.000 0.219 331 A C 2.344 179.987 177.584 0.098 0.000 1.169 331 A CA 1.839 53.921 52.037 0.076 0.000 0.635 331 A CB -0.850 18.177 19.000 0.044 0.000 0.810 331 A HN 0.528 nan 8.150 nan 0.000 0.446 332 S N -0.119 115.641 115.700 0.100 0.000 2.442 332 S HA -0.035 4.435 4.470 0.001 0.000 0.236 332 S C 1.270 175.930 174.600 0.100 0.000 1.007 332 S CA 1.217 59.479 58.200 0.104 0.000 0.965 332 S CB -0.303 62.954 63.200 0.095 0.000 0.773 332 S HN 0.563 nan 8.310 nan 0.000 0.504 333 L N 0.045 121.323 121.223 0.092 0.000 2.700 333 L HA 0.375 4.716 4.340 0.001 0.000 0.234 333 L C 0.082 177.056 176.870 0.174 0.000 1.156 333 L CA 0.044 54.956 54.840 0.119 0.000 0.946 333 L CB -0.400 41.712 42.059 0.088 0.000 1.216 333 L HN 0.233 nan 8.230 nan 0.000 0.493 334 M N 0.660 120.360 119.600 0.168 0.000 2.602 334 M HA 0.388 4.869 4.480 0.001 0.000 0.312 334 M C -0.781 175.675 176.300 0.258 0.000 1.181 334 M CA -0.568 54.878 55.300 0.244 0.000 0.910 334 M CB 2.256 34.957 32.600 0.169 0.000 1.723 334 M HN 0.041 nan 8.290 nan 0.000 0.459 335 N N 0.011 118.911 118.700 0.334 0.000 3.102 335 N HA 0.406 5.147 4.740 0.001 0.000 0.299 335 N C -0.200 175.465 175.510 0.257 0.000 1.482 335 N CA -0.921 52.274 53.050 0.242 0.000 0.785 335 N CB 0.606 39.210 38.487 0.194 0.000 1.680 335 N HN 0.386 nan 8.380 nan 0.000 0.594 336 K N -0.727 119.769 120.400 0.160 0.000 2.152 336 K HA -0.027 4.294 4.320 0.001 0.000 0.206 336 K C 0.304 176.924 176.600 0.032 0.000 1.048 336 K CA 1.619 57.966 56.287 0.100 0.000 0.933 336 K CB -0.244 32.290 32.500 0.057 0.000 0.721 336 K HN 0.514 nan 8.250 nan 0.000 0.447 337 D N -1.118 119.351 120.400 0.114 0.000 2.249 337 D HA 0.089 4.730 4.640 0.001 0.000 0.205 337 D C 0.960 177.313 176.300 0.088 0.000 0.962 337 D CA 1.144 55.213 54.000 0.115 0.000 0.860 337 D CB 0.738 41.667 40.800 0.215 0.000 0.955 337 D HN 0.358 nan 8.370 nan 0.000 0.505 338 G N -0.497 108.417 108.800 0.191 0.000 2.364 338 G HA2 0.365 4.326 3.960 0.001 0.000 0.286 338 G HA3 0.365 4.326 3.960 0.001 0.000 0.286 338 G C -2.027 172.903 174.900 0.050 0.000 1.241 338 G CA -0.129 44.874 45.100 -0.161 0.000 0.887 338 G HN 0.089 nan 8.290 nan 0.000 0.484 339 V N 0.236 119.900 119.914 -0.416 0.000 2.851 339 V HA 0.670 4.791 4.120 0.001 0.000 0.307 339 V C -0.579 175.470 176.094 -0.076 0.000 1.129 339 V CA -0.837 61.437 62.300 -0.044 0.000 0.932 339 V CB 1.586 33.441 31.823 0.054 0.000 1.024 339 V HN 0.814 nan 8.190 nan 0.000 0.426 340 L N 6.704 128.047 121.223 0.200 0.000 2.439 340 L HA 0.511 4.852 4.340 0.001 0.000 0.269 340 L C 0.144 177.094 176.870 0.133 0.000 1.179 340 L CA 0.117 55.104 54.840 0.246 0.000 0.828 340 L CB 0.859 43.060 42.059 0.237 0.000 1.106 340 L HN 0.718 nan 8.230 nan 0.000 0.467 341 I N -2.382 118.271 120.570 0.138 0.000 3.191 341 I HA 0.449 4.620 4.170 0.001 0.000 0.313 341 I C 0.006 176.188 176.117 0.108 0.000 1.193 341 I CA -1.008 60.356 61.300 0.106 0.000 0.968 341 I CB 2.069 40.129 38.000 0.100 0.000 1.262 341 I HN 0.525 nan 8.210 nan 0.000 0.456 342 S N 1.881 117.638 115.700 0.095 0.000 3.524 342 S HA -0.175 4.296 4.470 0.001 0.000 0.377 342 S C 0.359 175.008 174.600 0.082 0.000 0.949 342 S CA 1.381 59.634 58.200 0.089 0.000 1.264 342 S CB -1.621 61.629 63.200 0.084 0.000 0.918 342 S HN 0.981 nan 8.310 nan 0.000 0.517 343 E N -1.750 118.494 120.200 0.074 0.000 2.586 343 E HA -0.260 4.091 4.350 0.001 0.000 0.259 343 E C 0.970 177.613 176.600 0.072 0.000 1.107 343 E CA 0.820 57.258 56.400 0.063 0.000 0.754 343 E CB -2.083 27.649 29.700 0.054 0.000 1.335 343 E HN 1.660 nan 8.360 nan 0.000 0.411 344 G N -0.359 108.496 108.800 0.093 0.000 2.176 344 G HA2 -0.413 3.548 3.960 0.001 0.000 0.253 344 G HA3 -0.413 3.548 3.960 0.001 0.000 0.253 344 G C 0.682 175.652 174.900 0.118 0.000 0.979 344 G CA 0.561 45.728 45.100 0.111 0.000 0.641 344 G HN 0.410 nan 8.290 nan 0.000 0.530 345 Q N -0.194 119.673 119.800 0.111 0.000 2.230 345 Q HA 0.278 4.618 4.340 0.001 0.000 0.202 345 Q C 1.655 177.754 176.000 0.167 0.000 0.963 345 Q CA 0.955 56.827 55.803 0.116 0.000 0.866 345 Q CB 0.220 29.012 28.738 0.091 0.000 0.931 345 Q HN 0.659 nan 8.270 nan 0.000 0.452 346 G N -0.370 108.541 108.800 0.186 0.000 2.788 346 G HA2 0.546 4.507 3.960 0.001 0.000 0.293 346 G HA3 0.546 4.507 3.960 0.001 0.000 0.293 346 G C -1.812 173.267 174.900 0.298 0.000 1.305 346 G CA -0.525 44.721 45.100 0.244 0.000 1.005 346 G HN 0.111 nan 8.290 nan 0.000 0.496 347 F N 0.475 120.491 119.950 0.111 0.000 2.787 347 F HA 0.554 5.083 4.527 0.004 0.000 0.340 347 F C -0.551 175.315 175.800 0.110 0.000 1.232 347 F CA -0.914 57.146 58.000 0.099 0.000 1.051 347 F CB 1.867 40.905 39.000 0.063 0.000 1.330 347 F HN 0.437 nan 8.300 nan 0.000 0.522 348 M N 5.654 125.095 119.600 -0.265 0.000 2.157 348 M HA 0.377 4.858 4.480 0.001 0.000 0.354 348 M C -0.317 175.803 176.300 -0.300 0.000 1.170 348 M CA -0.110 55.117 55.300 -0.121 0.000 1.060 348 M CB 1.126 33.768 32.600 0.070 0.000 1.615 348 M HN 0.675 nan 8.290 nan 0.000 0.460 349 T N 4.452 118.959 114.554 -0.077 0.000 2.930 349 T HA 0.065 4.416 4.350 0.001 0.000 0.306 349 T C 1.174 175.871 174.700 -0.005 0.000 1.045 349 T CA -0.143 61.937 62.100 -0.034 0.000 1.134 349 T CB 0.831 69.785 68.868 0.143 0.000 0.961 349 T HN 0.771 nan 8.240 nan 0.000 0.545 350 R N 1.735 122.126 120.500 -0.180 0.000 2.091 350 R HA -0.142 4.199 4.340 0.001 0.000 0.238 350 R C 1.907 178.124 176.300 -0.139 0.000 1.136 350 R CA 1.486 57.341 56.100 -0.408 0.000 0.959 350 R CB 0.005 29.804 30.300 -0.835 0.000 0.856 350 R HN 0.589 nan 8.270 nan 0.000 0.437 351 E N 0.045 120.219 120.200 -0.042 0.000 2.077 351 E HA -0.211 4.140 4.350 0.001 0.000 0.193 351 E C 1.680 178.346 176.600 0.109 0.000 0.989 351 E CA 1.046 57.467 56.400 0.034 0.000 0.800 351 E CB -0.420 29.319 29.700 0.064 0.000 0.746 351 E HN 0.348 nan 8.360 nan 0.000 0.452 352 F N 1.263 121.227 119.950 0.024 0.000 2.216 352 F HA -0.133 4.395 4.527 0.001 0.000 0.300 352 F C 2.066 177.897 175.800 0.052 0.000 1.085 352 F CA 0.974 58.996 58.000 0.037 0.000 1.326 352 F CB -0.217 38.807 39.000 0.039 0.000 1.027 352 F HN -0.077 nan 8.300 nan 0.000 0.497 353 L N 0.071 121.270 121.223 -0.040 0.000 2.109 353 L HA -0.148 4.193 4.340 0.001 0.000 0.207 353 L C 2.481 179.332 176.870 -0.030 0.000 1.086 353 L CA 1.345 56.142 54.840 -0.071 0.000 0.760 353 L CB -0.570 41.579 42.059 0.150 0.000 0.910 353 L HN 0.043 nan 8.230 nan 0.000 0.437 354 K N -0.132 120.269 120.400 0.002 0.000 2.366 354 K HA -0.081 4.239 4.320 0.001 0.000 0.198 354 K C 1.953 178.547 176.600 -0.010 0.000 1.044 354 K CA 1.095 57.394 56.287 0.019 0.000 0.973 354 K CB 0.167 32.676 32.500 0.016 0.000 0.767 354 K HN 0.318 nan 8.250 nan 0.000 0.475 355 S N 0.083 115.749 115.700 -0.057 0.000 2.593 355 S HA 0.112 4.583 4.470 0.001 0.000 0.217 355 S C 0.701 175.249 174.600 -0.086 0.000 0.966 355 S CA -0.373 57.794 58.200 -0.054 0.000 0.914 355 S CB -0.274 62.908 63.200 -0.029 0.000 0.776 355 S HN 0.115 nan 8.310 nan 0.000 0.523 356 L N 2.540 123.695 121.223 -0.114 0.000 2.461 356 L HA 0.240 4.581 4.340 0.001 0.000 0.272 356 L C 1.232 178.128 176.870 0.044 0.000 1.197 356 L CA -0.574 54.224 54.840 -0.070 0.000 0.836 356 L CB 0.348 42.385 42.059 -0.037 0.000 1.105 356 L HN 0.267 nan 8.230 nan 0.000 0.477 357 R N 3.902 124.449 120.500 0.077 0.000 2.583 357 R HA -0.003 4.338 4.340 0.001 0.000 0.274 357 R C -0.368 176.025 176.300 0.155 0.000 0.998 357 R CA -0.286 55.880 56.100 0.109 0.000 1.081 357 R CB 0.526 30.904 30.300 0.131 0.000 0.940 357 R HN 0.518 nan 8.270 nan 0.000 0.413 358 K N 5.995 126.425 120.400 0.051 0.000 2.258 358 K HA 0.128 4.449 4.320 0.001 0.000 0.264 358 K C -1.904 174.616 176.600 -0.133 0.000 1.007 358 K CA -1.324 54.943 56.287 -0.032 0.000 0.941 358 K CB 0.710 33.173 32.500 -0.062 0.000 0.966 358 K HN 0.405 nan 8.250 nan 0.000 0.480 359 P HA -0.027 nan 4.420 nan 0.000 0.241 359 P C 0.882 178.055 177.300 -0.212 0.000 1.191 359 P CA 0.559 63.460 63.100 -0.331 0.000 0.771 359 P CB -0.027 31.404 31.700 -0.449 0.000 0.929 360 F N 1.350 121.367 119.950 0.112 0.000 2.161 360 F HA -0.099 4.429 4.527 0.001 0.000 0.300 360 F C 2.718 178.641 175.800 0.205 0.000 1.089 360 F CA 1.361 59.534 58.000 0.289 0.000 1.282 360 F CB -1.608 37.476 39.000 0.141 0.000 1.010 360 F HN -0.001 nan 8.300 nan 0.000 0.485 361 G N 0.299 109.242 108.800 0.238 0.000 2.475 361 G HA2 -0.296 3.665 3.960 0.001 0.000 0.220 361 G HA3 -0.296 3.665 3.960 0.001 0.000 0.220 361 G C 0.562 175.531 174.900 0.114 0.000 1.125 361 G CA 1.378 46.555 45.100 0.129 0.000 0.755 361 G HN 0.523 nan 8.290 nan 0.000 0.565 362 D N -1.616 118.825 120.400 0.068 0.000 2.525 362 D HA 0.246 4.887 4.640 0.001 0.000 0.229 362 D C 1.096 177.404 176.300 0.012 0.000 1.202 362 D CA -0.692 53.323 54.000 0.024 0.000 0.828 362 D CB -0.118 40.648 40.800 -0.058 0.000 1.008 362 D HN 0.179 nan 8.370 nan 0.000 0.493 363 F N 0.586 120.597 119.950 0.102 0.000 2.234 363 F HA 0.114 4.642 4.527 0.001 0.000 0.296 363 F C 1.989 177.871 175.800 0.137 0.000 1.089 363 F CA 0.924 59.007 58.000 0.137 0.000 1.343 363 F CB 0.131 39.278 39.000 0.245 0.000 1.040 363 F HN 0.006 nan 8.300 nan 0.000 0.498 364 M N -0.999 118.815 119.600 0.357 0.000 2.501 364 M HA 0.001 4.482 4.480 0.001 0.000 0.261 364 M C 1.896 178.367 176.300 0.285 0.000 1.129 364 M CA 0.640 56.098 55.300 0.262 0.000 1.126 364 M CB -0.775 32.008 32.600 0.305 0.000 1.359 364 M HN -0.021 nan 8.290 nan 0.000 0.471 365 E N 0.825 121.208 120.200 0.306 0.000 2.086 365 E HA -0.185 4.166 4.350 0.001 0.000 0.200 365 E C -0.636 176.100 176.600 0.227 0.000 1.012 365 E CA 1.684 58.268 56.400 0.306 0.000 0.812 365 E CB -1.697 28.100 29.700 0.160 0.000 0.743 365 E HN 0.316 nan 8.360 nan 0.000 0.453 366 P HA -0.124 nan 4.420 nan 0.000 0.220 366 P C 1.164 178.497 177.300 0.055 0.000 1.148 366 P CA 1.419 64.555 63.100 0.058 0.000 0.803 366 P CB 0.068 31.757 31.700 -0.017 0.000 0.782 367 K N -1.232 119.165 120.400 -0.004 0.000 2.031 367 K HA -0.040 4.281 4.320 0.001 0.000 0.205 367 K C 1.976 178.592 176.600 0.026 0.000 1.049 367 K CA 1.329 57.576 56.287 -0.065 0.000 0.939 367 K CB -1.296 31.070 32.500 -0.224 0.000 0.717 367 K HN 0.212 nan 8.250 nan 0.000 0.438 368 F N 2.387 122.405 119.950 0.113 0.000 2.102 368 F HA -0.126 4.401 4.527 -0.001 0.000 0.298 368 F C 2.419 178.274 175.800 0.092 0.000 1.105 368 F CA 1.329 59.388 58.000 0.098 0.000 1.239 368 F CB -0.546 38.500 39.000 0.076 0.000 0.991 368 F HN 0.140 nan 8.300 nan 0.000 0.474 369 E N -0.547 119.825 120.200 0.287 0.000 2.097 369 E HA -0.274 4.077 4.350 0.001 0.000 0.196 369 E C 2.100 178.809 176.600 0.183 0.000 1.000 369 E CA 1.683 58.199 56.400 0.193 0.000 0.804 369 E CB -0.552 29.242 29.700 0.156 0.000 0.740 369 E HN 0.439 nan 8.360 nan 0.000 0.454 370 F N 1.619 121.611 119.950 0.070 0.000 2.113 370 F HA -0.126 4.403 4.527 0.004 0.000 0.297 370 F C 2.247 178.115 175.800 0.113 0.000 1.103 370 F CA 1.392 59.430 58.000 0.063 0.000 1.248 370 F CB -0.564 38.433 39.000 -0.006 0.000 0.999 370 F HN -0.064 nan 8.300 nan 0.000 0.475 371 A N 0.518 123.264 122.820 -0.124 0.000 1.873 371 A HA -0.189 4.132 4.320 0.001 0.000 0.218 371 A C 2.337 179.874 177.584 -0.079 0.000 1.193 371 A CA 2.504 54.436 52.037 -0.175 0.000 0.629 371 A CB -1.553 17.465 19.000 0.030 0.000 0.826 371 A HN 0.319 nan 8.150 nan 0.000 0.447 372 V N 1.365 121.297 119.914 0.030 0.000 2.324 372 V HA -0.359 3.762 4.120 0.001 0.000 0.250 372 V C 2.590 178.676 176.094 -0.012 0.000 1.060 372 V CA 2.642 64.966 62.300 0.041 0.000 1.042 372 V CB -0.896 30.973 31.823 0.077 0.000 0.650 372 V HN 0.859 nan 8.190 nan 0.000 0.450 373 K N -0.844 119.532 120.400 -0.040 0.000 2.137 373 K HA -0.081 4.240 4.320 0.001 0.000 0.202 373 K C 2.237 178.774 176.600 -0.105 0.000 1.052 373 K CA 1.299 57.555 56.287 -0.051 0.000 0.961 373 K CB -0.518 31.978 32.500 -0.007 0.000 0.741 373 K HN 0.354 nan 8.250 nan 0.000 0.452 374 F N 3.499 123.212 119.950 -0.396 0.000 2.134 374 F HA -0.110 4.418 4.527 0.001 0.000 0.299 374 F C 1.657 177.301 175.800 -0.260 0.000 1.097 374 F CA 1.432 59.169 58.000 -0.438 0.000 1.264 374 F CB -0.240 38.222 39.000 -0.897 0.000 1.001 374 F HN 0.018 nan 8.300 nan 0.000 0.479 375 N N 0.678 119.337 118.700 -0.069 0.000 2.364 375 N HA -0.123 4.618 4.740 0.001 0.000 0.183 375 N C 1.779 177.217 175.510 -0.119 0.000 1.022 375 N CA 1.067 54.077 53.050 -0.066 0.000 0.883 375 N CB -0.644 37.850 38.487 0.012 0.000 0.965 375 N HN 0.389 nan 8.380 nan 0.000 0.438 376 A N 0.286 123.028 122.820 -0.129 0.000 2.216 376 A HA 0.020 4.341 4.320 0.001 0.000 0.214 376 A C 2.030 179.520 177.584 -0.157 0.000 1.160 376 A CA 0.495 52.465 52.037 -0.111 0.000 0.725 376 A CB -0.415 18.534 19.000 -0.084 0.000 0.784 376 A HN 0.228 nan 8.150 nan 0.000 0.472 377 L N -1.165 119.898 121.223 -0.267 0.000 2.418 377 L HA 0.014 4.355 4.340 0.001 0.000 0.218 377 L C 0.190 176.914 176.870 -0.243 0.000 1.125 377 L CA 0.405 55.058 54.840 -0.313 0.000 0.835 377 L CB -0.506 41.238 42.059 -0.526 0.000 0.953 377 L HN 0.480 nan 8.230 nan 0.000 0.454 378 E N 0.854 120.947 120.200 -0.178 0.000 2.320 378 E HA -0.203 4.147 4.350 0.001 0.000 0.234 378 E C -0.342 176.249 176.600 -0.014 0.000 1.183 378 E CA 0.057 56.418 56.400 -0.065 0.000 0.713 378 E CB -1.869 27.832 29.700 0.001 0.000 1.226 378 E HN 0.448 nan 8.360 nan 0.000 0.382 379 L N 1.188 122.333 121.223 -0.130 0.000 2.418 379 L HA 0.297 4.638 4.340 0.001 0.000 0.265 379 L C 0.915 177.786 176.870 0.001 0.000 1.143 379 L CA -0.340 54.444 54.840 -0.093 0.000 0.809 379 L CB 0.391 42.321 42.059 -0.215 0.000 1.124 379 L HN 0.140 nan 8.230 nan 0.000 0.456 380 D N -1.146 119.267 120.400 0.023 0.000 2.506 380 D HA 0.156 4.797 4.640 0.001 0.000 0.254 380 D C 0.265 176.531 176.300 -0.056 0.000 1.089 380 D CA -0.671 53.328 54.000 -0.001 0.000 1.050 380 D CB 0.717 41.505 40.800 -0.020 0.000 1.221 380 D HN 0.339 nan 8.370 nan 0.000 0.589 381 D N -0.400 119.979 120.400 -0.036 0.000 2.133 381 D HA -0.193 4.448 4.640 0.001 0.000 0.195 381 D C 1.954 178.012 176.300 -0.404 0.000 0.997 381 D CA 2.228 56.157 54.000 -0.118 0.000 0.840 381 D CB -0.289 40.682 40.800 0.284 0.000 0.947 381 D HN 0.521 nan 8.370 nan 0.000 0.452 382 S N 0.729 116.050 115.700 -0.632 0.000 2.419 382 S HA -0.154 4.316 4.470 0.001 0.000 0.233 382 S C 1.459 175.853 174.600 -0.344 0.000 1.016 382 S CA 0.997 58.684 58.200 -0.856 0.000 0.974 382 S CB -0.038 62.533 63.200 -1.049 0.000 0.786 382 S HN 0.108 nan 8.310 nan 0.000 0.492 383 D N 1.989 122.259 120.400 -0.217 0.000 2.120 383 D HA 0.089 4.730 4.640 0.001 0.000 0.202 383 D C 2.056 178.337 176.300 -0.033 0.000 0.972 383 D CA 0.896 54.845 54.000 -0.085 0.000 0.837 383 D CB -0.441 40.326 40.800 -0.056 0.000 0.989 383 D HN 0.365 nan 8.370 nan 0.000 0.469 384 L N 1.092 122.266 121.223 -0.080 0.000 2.127 384 L HA -0.163 4.177 4.340 0.001 0.000 0.211 384 L C 2.584 179.416 176.870 -0.064 0.000 1.089 384 L CA 0.995 55.841 54.840 0.010 0.000 0.757 384 L CB -0.453 41.595 42.059 -0.019 0.000 0.899 384 L HN -0.034 nan 8.230 nan 0.000 0.434 385 A N 0.636 123.262 122.820 -0.323 0.000 1.883 385 A HA -0.202 4.119 4.320 0.001 0.000 0.217 385 A C 2.194 179.885 177.584 0.178 0.000 1.186 385 A CA 1.792 53.742 52.037 -0.143 0.000 0.624 385 A CB -0.667 18.289 19.000 -0.072 0.000 0.822 385 A HN 0.398 nan 8.150 nan 0.000 0.444 386 I N -2.118 118.542 120.570 0.150 0.000 2.353 386 I HA -0.163 4.008 4.170 0.001 0.000 0.248 386 I C 2.358 178.628 176.117 0.254 0.000 1.119 386 I CA 1.281 62.703 61.300 0.204 0.000 1.417 386 I CB -0.395 37.700 38.000 0.158 0.000 1.078 386 I HN 0.402 nan 8.210 nan 0.000 0.421 387 F N 2.744 122.761 119.950 0.112 0.000 2.146 387 F HA -0.152 4.376 4.527 0.002 0.000 0.298 387 F C 2.300 178.186 175.800 0.142 0.000 1.096 387 F CA 1.496 59.576 58.000 0.133 0.000 1.275 387 F CB -0.310 38.773 39.000 0.138 0.000 1.008 387 F HN 0.020 nan 8.300 nan 0.000 0.480 388 I N -1.256 119.333 120.570 0.031 0.000 2.614 388 I HA -0.005 4.166 4.170 0.001 0.000 0.258 388 I C 2.175 178.324 176.117 0.053 0.000 1.189 388 I CA 1.315 62.576 61.300 -0.064 0.000 1.462 388 I CB -1.185 36.839 38.000 0.040 0.000 1.092 388 I HN 0.094 nan 8.210 nan 0.000 0.442 389 A N 1.465 124.395 122.820 0.184 0.000 1.929 389 A HA 0.003 4.324 4.320 0.001 0.000 0.216 389 A C 2.389 180.007 177.584 0.056 0.000 1.176 389 A CA 1.483 53.617 52.037 0.162 0.000 0.628 389 A CB -0.885 18.229 19.000 0.191 0.000 0.816 389 A HN 0.306 nan 8.150 nan 0.000 0.444 390 V N 0.392 120.326 119.914 0.034 0.000 2.407 390 V HA -0.264 3.857 4.120 0.001 0.000 0.248 390 V C 2.399 178.458 176.094 -0.059 0.000 1.055 390 V CA 1.956 64.269 62.300 0.021 0.000 1.049 390 V CB -0.630 31.241 31.823 0.080 0.000 0.662 390 V HN 0.567 nan 8.190 nan 0.000 0.455 391 I N -0.378 120.075 120.570 -0.194 0.000 2.179 391 I HA -0.259 3.912 4.170 0.001 0.000 0.242 391 I C 2.270 178.349 176.117 -0.063 0.000 1.088 391 I CA 1.834 63.019 61.300 -0.192 0.000 1.357 391 I CB -0.307 37.500 38.000 -0.322 0.000 1.051 391 I HN 0.239 nan 8.210 nan 0.000 0.409 392 I N 0.378 120.929 120.570 -0.031 0.000 2.226 392 I HA -0.245 3.926 4.170 0.001 0.000 0.245 392 I C 1.270 177.434 176.117 0.079 0.000 1.100 392 I CA 0.951 62.262 61.300 0.017 0.000 1.374 392 I CB -0.221 37.758 38.000 -0.035 0.000 1.057 392 I HN 0.173 nan 8.210 nan 0.000 0.413 393 L N 2.027 123.296 121.223 0.077 0.000 2.821 393 L HA 0.136 4.477 4.340 0.001 0.000 0.239 393 L C 0.104 177.016 176.870 0.069 0.000 1.391 393 L CA 0.528 55.432 54.840 0.106 0.000 1.231 393 L CB -1.089 41.035 42.059 0.110 0.000 1.598 393 L HN 0.088 nan 8.230 nan 0.000 0.428 394 S N 0.154 115.888 115.700 0.056 0.000 2.411 394 S HA 0.290 4.761 4.470 0.001 0.000 0.294 394 S C 1.393 176.007 174.600 0.025 0.000 1.115 394 S CA -0.415 57.803 58.200 0.030 0.000 1.071 394 S CB 1.510 64.718 63.200 0.013 0.000 0.967 394 S HN 0.608 nan 8.310 nan 0.000 0.488 395 G N 1.640 110.452 108.800 0.020 0.000 2.776 395 G HA2 -0.051 3.910 3.960 0.001 0.000 0.209 395 G HA3 -0.051 3.910 3.960 0.001 0.000 0.209 395 G C 0.232 175.126 174.900 -0.010 0.000 1.145 395 G CA 0.085 45.191 45.100 0.010 0.000 0.791 395 G HN 0.561 nan 8.290 nan 0.000 0.530 396 D N -0.121 120.264 120.400 -0.024 0.000 2.342 396 D HA 0.116 4.757 4.640 0.001 0.000 0.221 396 D C 0.869 177.107 176.300 -0.103 0.000 1.101 396 D CA -0.209 53.762 54.000 -0.049 0.000 0.837 396 D CB 0.373 41.148 40.800 -0.042 0.000 0.938 396 D HN -0.030 nan 8.370 nan 0.000 0.508 397 R N 1.345 121.778 120.500 -0.111 0.000 2.491 397 R HA 0.245 4.586 4.340 0.001 0.000 0.283 397 R C -2.360 173.796 176.300 -0.240 0.000 1.072 397 R CA -1.949 54.007 56.100 -0.239 0.000 1.048 397 R CB -0.669 29.563 30.300 -0.112 0.000 0.983 397 R HN -0.015 nan 8.270 nan 0.000 0.450 398 P HA 0.044 nan 4.420 nan 0.000 0.263 398 P C 0.579 177.871 177.300 -0.014 0.000 1.195 398 P CA 0.788 63.768 63.100 -0.199 0.000 0.762 398 P CB 0.520 32.079 31.700 -0.235 0.000 0.799 399 G N 2.317 111.124 108.800 0.011 0.000 2.157 399 G HA2 -0.246 3.715 3.960 0.001 0.000 0.248 399 G HA3 -0.246 3.715 3.960 0.001 0.000 0.248 399 G C 0.011 174.933 174.900 0.038 0.000 0.979 399 G CA -0.517 44.610 45.100 0.046 0.000 0.650 399 G HN 0.454 nan 8.290 nan 0.000 0.529 400 L N 0.620 121.854 121.223 0.019 0.000 2.455 400 L HA 0.262 4.602 4.340 0.001 0.000 0.272 400 L C 2.126 179.000 176.870 0.006 0.000 1.174 400 L CA -0.482 54.368 54.840 0.016 0.000 0.869 400 L CB 0.623 42.685 42.059 0.006 0.000 1.130 400 L HN 0.115 nan 8.230 nan 0.000 0.474 401 L N 2.575 123.800 121.223 0.003 0.000 2.068 401 L HA -0.056 4.285 4.340 0.001 0.000 0.204 401 L C 0.293 177.159 176.870 -0.007 0.000 1.076 401 L CA 1.125 55.963 54.840 -0.003 0.000 0.753 401 L CB -0.150 41.905 42.059 -0.007 0.000 0.910 401 L HN 0.691 nan 8.230 nan 0.000 0.439 402 N N -1.013 117.680 118.700 -0.012 0.000 2.904 402 N HA 0.174 4.915 4.740 0.001 0.000 0.257 402 N C 0.662 176.167 175.510 -0.009 0.000 1.363 402 N CA -0.136 52.907 53.050 -0.012 0.000 0.856 402 N CB 1.422 39.897 38.487 -0.019 0.000 1.166 402 N HN -0.205 nan 8.380 nan 0.000 0.499 403 V N 0.310 120.221 119.914 -0.005 0.000 2.453 403 V HA -0.301 3.820 4.120 0.001 0.000 0.252 403 V C 2.379 178.475 176.094 0.003 0.000 1.068 403 V CA 1.659 63.958 62.300 -0.000 0.000 1.070 403 V CB -0.324 31.499 31.823 -0.001 0.000 0.664 403 V HN 0.485 nan 8.190 nan 0.000 0.461 404 K N 1.239 121.640 120.400 0.001 0.000 1.978 404 K HA -0.123 4.198 4.320 0.001 0.000 0.214 404 K C 0.014 176.617 176.600 0.005 0.000 1.049 404 K CA 2.124 58.413 56.287 0.004 0.000 0.939 404 K CB -1.633 30.868 32.500 0.001 0.000 0.721 404 K HN 0.405 nan 8.250 nan 0.000 0.441 405 P HA -0.167 nan 4.420 nan 0.000 0.219 405 P C 1.370 178.675 177.300 0.007 0.000 1.146 405 P CA 1.466 64.565 63.100 -0.002 0.000 0.808 405 P CB -0.068 31.623 31.700 -0.015 0.000 0.779 406 I N 0.260 120.835 120.570 0.008 0.000 2.202 406 I HA -0.191 3.980 4.170 0.001 0.000 0.242 406 I C 2.532 178.671 176.117 0.037 0.000 1.091 406 I CA 1.485 62.801 61.300 0.026 0.000 1.368 406 I CB -0.730 37.285 38.000 0.025 0.000 1.058 406 I HN -0.033 nan 8.210 nan 0.000 0.410 407 E N 0.798 121.015 120.200 0.028 0.000 2.110 407 E HA -0.227 4.123 4.350 0.001 0.000 0.193 407 E C 1.650 178.272 176.600 0.037 0.000 0.988 407 E CA 1.188 57.607 56.400 0.033 0.000 0.804 407 E CB -0.069 29.646 29.700 0.025 0.000 0.745 407 E HN 0.449 nan 8.360 nan 0.000 0.458 408 D N 0.587 121.005 120.400 0.030 0.000 2.144 408 D HA -0.126 4.515 4.640 0.001 0.000 0.199 408 D C 1.960 178.283 176.300 0.038 0.000 0.984 408 D CA 0.858 54.876 54.000 0.030 0.000 0.834 408 D CB -0.072 40.740 40.800 0.021 0.000 0.955 408 D HN 0.228 nan 8.370 nan 0.000 0.465 409 I N 0.569 121.165 120.570 0.044 0.000 2.233 409 I HA -0.234 3.937 4.170 0.001 0.000 0.243 409 I C 2.622 178.779 176.117 0.067 0.000 1.093 409 I CA 0.823 62.156 61.300 0.056 0.000 1.380 409 I CB -0.278 37.763 38.000 0.069 0.000 1.067 409 I HN -0.037 nan 8.210 nan 0.000 0.413 410 Q N 0.844 120.685 119.800 0.070 0.000 2.181 410 Q HA -0.293 4.047 4.340 0.001 0.000 0.205 410 Q C 1.943 177.994 176.000 0.086 0.000 0.980 410 Q CA 1.910 57.760 55.803 0.079 0.000 0.862 410 Q CB -0.114 28.667 28.738 0.072 0.000 0.905 410 Q HN 0.436 nan 8.270 nan 0.000 0.429 411 D N 0.606 121.049 120.400 0.072 0.000 2.106 411 D HA -0.225 4.416 4.640 0.001 0.000 0.191 411 D C 1.423 177.766 176.300 0.072 0.000 0.997 411 D CA 1.837 55.881 54.000 0.073 0.000 0.834 411 D CB -0.316 40.516 40.800 0.054 0.000 0.956 411 D HN 0.627 nan 8.370 nan 0.000 0.448 412 N N -0.531 118.205 118.700 0.059 0.000 2.494 412 N HA -0.041 4.699 4.740 0.001 0.000 0.182 412 N C 2.228 177.776 175.510 0.063 0.000 1.076 412 N CA 0.178 53.258 53.050 0.051 0.000 0.908 412 N CB -0.135 38.375 38.487 0.038 0.000 0.967 412 N HN 0.194 nan 8.380 nan 0.000 0.449 413 L N 0.243 121.515 121.223 0.083 0.000 2.072 413 L HA -0.013 4.327 4.340 0.001 0.000 0.205 413 L C 2.196 179.141 176.870 0.125 0.000 1.079 413 L CA 0.784 55.685 54.840 0.102 0.000 0.752 413 L CB -0.285 41.840 42.059 0.110 0.000 0.906 413 L HN 0.264 nan 8.230 nan 0.000 0.436 414 L N -0.775 120.539 121.223 0.152 0.000 2.083 414 L HA -0.251 4.090 4.340 0.001 0.000 0.209 414 L C 2.632 179.563 176.870 0.102 0.000 1.083 414 L CA 1.197 56.179 54.840 0.237 0.000 0.752 414 L CB -0.408 41.827 42.059 0.292 0.000 0.899 414 L HN 0.345 nan 8.230 nan 0.000 0.433 415 Q N -0.482 119.347 119.800 0.049 0.000 2.084 415 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 415 Q C 2.369 178.334 176.000 -0.058 0.000 0.978 415 Q CA 1.632 57.418 55.803 -0.028 0.000 0.844 415 Q CB -0.098 28.642 28.738 0.003 0.000 0.898 415 Q HN 0.572 nan 8.270 nan 0.000 0.426 416 A N 0.377 123.197 122.820 -0.001 0.000 1.930 416 A HA -0.171 4.149 4.320 0.001 0.000 0.217 416 A C 1.923 179.499 177.584 -0.013 0.000 1.175 416 A CA 1.051 53.092 52.037 0.006 0.000 0.627 416 A CB -0.575 18.457 19.000 0.052 0.000 0.815 416 A HN 0.408 nan 8.150 nan 0.000 0.443 417 L N 0.157 121.388 121.223 0.012 0.000 2.027 417 L HA -0.130 4.211 4.340 0.001 0.000 0.206 417 L C 2.286 179.046 176.870 -0.182 0.000 1.074 417 L CA 2.680 57.536 54.840 0.027 0.000 0.745 417 L CB -0.799 41.403 42.059 0.239 0.000 0.898 417 L HN 0.613 nan 8.230 nan 0.000 0.433 418 E N -0.781 119.095 120.200 -0.539 0.000 2.049 418 E HA -0.306 4.045 4.350 0.001 0.000 0.198 418 E C 2.209 178.579 176.600 -0.383 0.000 1.007 418 E CA 1.961 57.822 56.400 -0.899 0.000 0.809 418 E CB -0.348 28.728 29.700 -1.040 0.000 0.749 418 E HN 0.413 nan 8.360 nan 0.000 0.450 419 L N 1.183 122.266 121.223 -0.234 0.000 2.046 419 L HA -0.199 4.142 4.340 0.001 0.000 0.208 419 L C 2.469 179.288 176.870 -0.084 0.000 1.077 419 L CA 2.159 56.923 54.840 -0.127 0.000 0.747 419 L CB -0.797 41.213 42.059 -0.083 0.000 0.896 419 L HN 0.201 nan 8.230 nan 0.000 0.432 420 Q N -0.318 119.441 119.800 -0.070 0.000 2.096 420 Q HA -0.191 4.149 4.340 0.001 0.000 0.204 420 Q C 2.079 178.077 176.000 -0.002 0.000 0.982 420 Q CA 2.242 58.027 55.803 -0.031 0.000 0.850 420 Q CB -0.548 28.179 28.738 -0.018 0.000 0.901 420 Q HN 0.627 nan 8.270 nan 0.000 0.422 421 L N -0.106 121.105 121.223 -0.021 0.000 2.093 421 L HA -0.155 4.186 4.340 0.001 0.000 0.208 421 L C 2.270 179.166 176.870 0.042 0.000 1.085 421 L CA 0.993 55.843 54.840 0.017 0.000 0.755 421 L CB -0.489 41.550 42.059 -0.034 0.000 0.904 421 L HN 0.133 nan 8.230 nan 0.000 0.435 422 K N 0.532 120.920 120.400 -0.020 0.000 2.026 422 K HA -0.089 4.232 4.320 0.001 0.000 0.208 422 K C 2.092 178.693 176.600 0.002 0.000 1.048 422 K CA 1.370 57.649 56.287 -0.012 0.000 0.929 422 K CB -0.660 31.812 32.500 -0.047 0.000 0.713 422 K HN 0.285 nan 8.250 nan 0.000 0.439 423 L N 0.882 122.099 121.223 -0.010 0.000 2.072 423 L HA -0.112 4.229 4.340 0.001 0.000 0.205 423 L C 2.170 179.023 176.870 -0.029 0.000 1.079 423 L CA 1.081 55.910 54.840 -0.020 0.000 0.752 423 L CB -0.448 41.596 42.059 -0.026 0.000 0.906 423 L HN 0.155 nan 8.230 nan 0.000 0.436 424 N N -1.050 117.644 118.700 -0.010 0.000 2.457 424 N HA -0.110 4.630 4.740 0.001 0.000 0.180 424 N C 0.430 175.782 175.510 -0.264 0.000 1.050 424 N CA 0.842 53.837 53.050 -0.091 0.000 0.906 424 N CB 0.245 38.720 38.487 -0.020 0.000 0.968 424 N HN 0.330 nan 8.380 nan 0.000 0.445 425 H N -1.068 117.969 119.070 -0.056 0.000 2.712 425 H HA 0.184 4.746 4.556 0.010 0.000 0.226 425 H C -1.851 173.453 175.328 -0.041 0.000 1.422 425 H CA -1.080 54.938 56.048 -0.051 0.000 1.270 425 H CB 1.253 30.980 29.762 -0.058 0.000 1.891 425 H HN 0.262 nan 8.280 nan 0.000 0.518 426 P HA -0.182 nan 4.420 nan 0.000 0.219 426 P C 0.480 177.789 177.300 0.016 0.000 1.144 426 P CA 1.341 64.449 63.100 0.013 0.000 0.806 426 P CB 0.424 32.117 31.700 -0.011 0.000 0.771 427 E N -1.008 119.205 120.200 0.021 0.000 2.558 427 E HA 0.150 4.501 4.350 0.001 0.000 0.205 427 E C 0.120 176.732 176.600 0.021 0.000 1.006 427 E CA -0.167 56.242 56.400 0.014 0.000 0.961 427 E CB 0.352 30.053 29.700 0.003 0.000 1.044 427 E HN -0.052 nan 8.360 nan 0.000 0.465 428 S N 1.114 116.837 115.700 0.039 0.000 2.567 428 S HA 0.163 4.634 4.470 0.001 0.000 0.262 428 S C -0.153 174.450 174.600 0.004 0.000 1.237 428 S CA -0.445 57.767 58.200 0.021 0.000 1.093 428 S CB 0.343 63.562 63.200 0.031 0.000 1.095 428 S HN 0.124 nan 8.310 nan 0.000 0.489 429 S N 3.569 119.270 115.700 0.002 0.000 2.626 429 S HA 0.006 4.477 4.470 0.001 0.000 0.303 429 S C 0.636 175.237 174.600 0.001 0.000 1.256 429 S CA 0.447 58.649 58.200 0.004 0.000 1.069 429 S CB -0.053 63.148 63.200 0.001 0.000 0.807 429 S HN 0.811 nan 8.310 nan 0.000 0.500 430 Q N 1.430 121.242 119.800 0.020 0.000 2.461 430 Q HA -0.227 4.114 4.340 0.001 0.000 0.273 430 Q C 0.589 176.598 176.000 0.014 0.000 1.163 430 Q CA 0.706 56.529 55.803 0.033 0.000 0.929 430 Q CB -2.057 26.692 28.738 0.017 0.000 1.334 430 Q HN 0.775 nan 8.270 nan 0.000 0.499 431 L N -0.707 120.515 121.223 -0.001 0.000 2.046 431 L HA -0.110 4.231 4.340 0.001 0.000 0.208 431 L C 1.850 178.714 176.870 -0.010 0.000 1.077 431 L CA 2.200 57.002 54.840 -0.064 0.000 0.747 431 L CB -0.567 41.407 42.059 -0.141 0.000 0.896 431 L HN 0.352 nan 8.230 nan 0.000 0.432 432 F N 0.721 120.610 119.950 -0.101 0.000 2.043 432 F HA -0.292 4.235 4.527 -0.000 0.000 0.297 432 F C 2.349 178.123 175.800 -0.043 0.000 1.121 432 F CA 1.877 59.837 58.000 -0.067 0.000 1.199 432 F CB -1.065 37.917 39.000 -0.029 0.000 0.968 432 F HN 0.175 nan 8.300 nan 0.000 0.478 433 A N 0.085 122.845 122.820 -0.099 0.000 1.902 433 A HA -0.208 4.113 4.320 0.001 0.000 0.217 433 A C 2.277 179.770 177.584 -0.151 0.000 1.181 433 A CA 1.891 53.808 52.037 -0.201 0.000 0.623 433 A CB -0.708 18.249 19.000 -0.072 0.000 0.818 433 A HN 0.500 nan 8.150 nan 0.000 0.443 434 K N -0.845 119.494 120.400 -0.103 0.000 2.026 434 K HA -0.129 4.192 4.320 0.001 0.000 0.208 434 K C 1.915 178.441 176.600 -0.123 0.000 1.048 434 K CA 1.415 57.644 56.287 -0.098 0.000 0.929 434 K CB -0.416 32.023 32.500 -0.102 0.000 0.713 434 K HN 0.408 nan 8.250 nan 0.000 0.439 435 L N 1.545 122.657 121.223 -0.185 0.000 2.083 435 L HA -0.120 4.221 4.340 0.001 0.000 0.209 435 L C 1.776 178.572 176.870 -0.123 0.000 1.083 435 L CA 1.519 56.205 54.840 -0.258 0.000 0.752 435 L CB -0.332 41.498 42.059 -0.381 0.000 0.899 435 L HN 0.127 nan 8.230 nan 0.000 0.433 436 L N -1.024 120.127 121.223 -0.120 0.000 2.141 436 L HA -0.159 4.182 4.340 0.001 0.000 0.209 436 L C 2.565 179.458 176.870 0.038 0.000 1.094 436 L CA 0.924 55.751 54.840 -0.022 0.000 0.763 436 L CB -0.584 41.345 42.059 -0.217 0.000 0.908 436 L HN 0.387 nan 8.230 nan 0.000 0.437 437 Q N -0.097 119.703 119.800 0.001 0.000 2.291 437 Q HA -0.139 4.202 4.340 0.001 0.000 0.205 437 Q C 1.895 177.959 176.000 0.106 0.000 0.970 437 Q CA 0.710 56.534 55.803 0.035 0.000 0.876 437 Q CB 0.009 28.753 28.738 0.010 0.000 0.935 437 Q HN 0.351 nan 8.270 nan 0.000 0.455 438 K N 0.650 121.146 120.400 0.160 0.000 2.283 438 K HA -0.023 4.298 4.320 0.001 0.000 0.202 438 K C 1.686 178.474 176.600 0.313 0.000 1.048 438 K CA 0.794 57.264 56.287 0.304 0.000 0.948 438 K CB -0.112 32.663 32.500 0.459 0.000 0.742 438 K HN 0.344 nan 8.250 nan 0.000 0.458 439 M N 0.389 120.158 119.600 0.281 0.000 2.706 439 M HA -0.094 4.387 4.480 0.001 0.000 0.251 439 M C 1.290 177.657 176.300 0.111 0.000 1.070 439 M CA 0.997 56.428 55.300 0.219 0.000 1.073 439 M CB -0.298 32.416 32.600 0.190 0.000 1.449 439 M HN -0.006 nan 8.290 nan 0.000 0.531 440 T N -0.629 113.988 114.554 0.105 0.000 2.983 440 T HA -0.026 4.325 4.350 0.001 0.000 0.250 440 T C 1.341 176.069 174.700 0.048 0.000 1.037 440 T CA 0.639 62.776 62.100 0.063 0.000 1.142 440 T CB -0.024 68.880 68.868 0.059 0.000 0.876 440 T HN 0.378 nan 8.240 nan 0.000 0.455 441 D N 1.459 121.909 120.400 0.083 0.000 2.178 441 D HA -0.024 4.617 4.640 0.001 0.000 0.201 441 D C 2.049 178.271 176.300 -0.130 0.000 0.980 441 D CA 0.823 54.855 54.000 0.054 0.000 0.842 441 D CB 0.001 40.948 40.800 0.246 0.000 0.948 441 D HN 0.312 nan 8.370 nan 0.000 0.472 442 L N 0.695 121.818 121.223 -0.166 0.000 2.027 442 L HA -0.134 4.206 4.340 0.001 0.000 0.206 442 L C 2.707 179.520 176.870 -0.096 0.000 1.074 442 L CA 0.775 55.464 54.840 -0.253 0.000 0.745 442 L CB -0.263 41.703 42.059 -0.156 0.000 0.898 442 L HN -0.089 nan 8.230 nan 0.000 0.433 443 R N 0.179 120.663 120.500 -0.028 0.000 2.112 443 R HA -0.194 4.147 4.340 0.001 0.000 0.242 443 R C 2.253 178.553 176.300 -0.001 0.000 1.137 443 R CA 1.469 57.574 56.100 0.009 0.000 0.944 443 R CB -0.862 29.448 30.300 0.016 0.000 0.857 443 R HN 0.481 nan 8.270 nan 0.000 0.435 444 Q N 0.442 120.229 119.800 -0.022 0.000 2.014 444 Q HA -0.161 4.179 4.340 0.001 0.000 0.207 444 Q C 2.217 178.186 176.000 -0.052 0.000 0.993 444 Q CA 1.221 57.008 55.803 -0.027 0.000 0.850 444 Q CB -0.536 28.188 28.738 -0.023 0.000 0.916 444 Q HN 0.309 nan 8.270 nan 0.000 0.417 445 I N 0.726 121.227 120.570 -0.114 0.000 2.145 445 I HA -0.249 3.922 4.170 0.001 0.000 0.244 445 I C 2.578 178.628 176.117 -0.112 0.000 1.075 445 I CA 1.095 62.278 61.300 -0.196 0.000 1.332 445 I CB -1.593 36.162 38.000 -0.408 0.000 1.033 445 I HN -0.007 nan 8.210 nan 0.000 0.410 446 V N 0.752 120.671 119.914 0.008 0.000 2.255 446 V HA -0.312 3.809 4.120 0.001 0.000 0.247 446 V C 2.584 178.742 176.094 0.107 0.000 1.051 446 V CA 2.509 64.897 62.300 0.145 0.000 1.018 446 V CB -1.341 30.591 31.823 0.182 0.000 0.641 446 V HN 0.444 nan 8.190 nan 0.000 0.445 447 T N -0.266 114.320 114.554 0.053 0.000 2.652 447 T HA -0.246 4.105 4.350 0.001 0.000 0.267 447 T C 1.824 176.516 174.700 -0.015 0.000 1.039 447 T CA 1.977 64.091 62.100 0.023 0.000 1.153 447 T CB -0.336 68.538 68.868 0.010 0.000 0.863 447 T HN 0.619 nan 8.240 nan 0.000 0.428 448 E N -0.103 120.079 120.200 -0.031 0.000 2.085 448 E HA -0.218 4.132 4.350 0.001 0.000 0.194 448 E C 2.121 178.668 176.600 -0.089 0.000 0.994 448 E CA 1.397 57.753 56.400 -0.073 0.000 0.801 448 E CB -0.242 29.409 29.700 -0.081 0.000 0.743 448 E HN 0.605 nan 8.360 nan 0.000 0.453 449 H N 0.380 119.386 119.070 -0.107 0.000 2.352 449 H HA -0.113 4.444 4.556 0.002 0.000 0.299 449 H C 1.945 177.213 175.328 -0.099 0.000 1.097 449 H CA 1.691 57.715 56.048 -0.040 0.000 1.311 449 H CB -0.062 29.737 29.762 0.063 0.000 1.377 449 H HN -0.050 nan 8.280 nan 0.000 0.504 450 V N 0.672 120.512 119.914 -0.123 0.000 2.358 450 V HA -0.268 3.853 4.120 0.001 0.000 0.246 450 V C 2.318 178.269 176.094 -0.237 0.000 1.047 450 V CA 2.144 64.274 62.300 -0.283 0.000 1.035 450 V CB -0.511 31.215 31.823 -0.161 0.000 0.658 450 V HN 0.551 nan 8.190 nan 0.000 0.452 451 Q N -0.582 119.115 119.800 -0.173 0.000 2.020 451 Q HA -0.240 4.101 4.340 0.001 0.000 0.202 451 Q C 2.322 178.192 176.000 -0.218 0.000 0.982 451 Q CA 1.848 57.554 55.803 -0.162 0.000 0.838 451 Q CB -0.486 28.171 28.738 -0.134 0.000 0.899 451 Q HN 0.500 nan 8.270 nan 0.000 0.423 452 L N 0.800 121.845 121.223 -0.298 0.000 2.081 452 L HA -0.187 4.154 4.340 0.001 0.000 0.212 452 L C 2.025 178.701 176.870 -0.323 0.000 1.080 452 L CA 1.484 56.068 54.840 -0.427 0.000 0.754 452 L CB -0.596 41.008 42.059 -0.758 0.000 0.893 452 L HN 0.178 nan 8.230 nan 0.000 0.433 453 L N -0.669 120.405 121.223 -0.248 0.000 2.083 453 L HA -0.210 4.131 4.340 0.001 0.000 0.209 453 L C 2.608 179.406 176.870 -0.120 0.000 1.083 453 L CA 1.693 56.465 54.840 -0.114 0.000 0.752 453 L CB -0.624 41.277 42.059 -0.264 0.000 0.899 453 L HN 0.431 nan 8.230 nan 0.000 0.433 454 Q N -1.598 118.112 119.800 -0.150 0.000 2.124 454 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 454 Q C 2.210 178.144 176.000 -0.111 0.000 0.977 454 Q CA 1.626 57.364 55.803 -0.109 0.000 0.850 454 Q CB -0.154 28.523 28.738 -0.101 0.000 0.901 454 Q HN 0.393 nan 8.270 nan 0.000 0.429 455 V N 0.634 120.458 119.914 -0.151 0.000 2.295 455 V HA -0.278 3.843 4.120 0.001 0.000 0.246 455 V C 2.046 178.039 176.094 -0.169 0.000 1.049 455 V CA 1.497 63.699 62.300 -0.164 0.000 1.024 455 V CB -0.405 31.289 31.823 -0.215 0.000 0.648 455 V HN 0.273 nan 8.190 nan 0.000 0.447 456 I N 0.157 120.608 120.570 -0.198 0.000 2.091 456 I HA -0.291 3.880 4.170 0.001 0.000 0.239 456 I C 2.426 178.475 176.117 -0.113 0.000 1.061 456 I CA 1.832 63.002 61.300 -0.217 0.000 1.317 456 I CB -0.726 37.115 38.000 -0.266 0.000 1.031 456 I HN 0.233 nan 8.210 nan 0.000 0.401 457 K N 0.423 120.784 120.400 -0.065 0.000 2.293 457 K HA -0.234 4.087 4.320 0.001 0.000 0.204 457 K C 1.844 178.428 176.600 -0.026 0.000 1.045 457 K CA 1.528 57.803 56.287 -0.021 0.000 0.933 457 K CB 0.040 32.539 32.500 -0.002 0.000 0.736 457 K HN 0.336 nan 8.250 nan 0.000 0.463 458 K N -1.531 118.839 120.400 -0.050 0.000 2.244 458 K HA -0.018 4.303 4.320 0.001 0.000 0.200 458 K C 1.960 178.533 176.600 -0.046 0.000 1.052 458 K CA 1.092 57.354 56.287 -0.043 0.000 0.980 458 K CB 0.245 32.714 32.500 -0.051 0.000 0.838 458 K HN 0.017 nan 8.250 nan 0.000 0.481 459 T N 0.786 115.299 114.554 -0.068 0.000 3.067 459 T HA -0.005 4.346 4.350 0.001 0.000 0.261 459 T C 0.170 174.850 174.700 -0.034 0.000 1.110 459 T CA 0.695 62.757 62.100 -0.064 0.000 1.113 459 T CB 0.218 69.022 68.868 -0.107 0.000 0.917 459 T HN -0.007 nan 8.240 nan 0.000 0.499 460 E N 1.741 121.926 120.200 -0.025 0.000 3.651 460 E HA 0.162 4.512 4.350 0.001 0.000 0.220 460 E C 0.807 177.417 176.600 0.017 0.000 1.222 460 E CA -0.079 56.329 56.400 0.013 0.000 1.114 460 E CB 0.422 30.149 29.700 0.046 0.000 1.278 460 E HN 0.494 nan 8.360 nan 0.000 0.412 461 T N -1.948 112.612 114.554 0.010 0.000 3.155 461 T HA -0.129 4.222 4.350 0.001 0.000 0.264 461 T C 0.878 175.592 174.700 0.023 0.000 1.160 461 T CA 0.919 63.028 62.100 0.014 0.000 1.075 461 T CB -0.104 68.768 68.868 0.008 0.000 0.921 461 T HN 0.181 nan 8.240 nan 0.000 0.533 462 D N -0.313 120.104 120.400 0.029 0.000 2.407 462 D HA 0.132 4.772 4.640 0.001 0.000 0.208 462 D C 0.676 177.002 176.300 0.044 0.000 1.083 462 D CA -0.363 53.656 54.000 0.032 0.000 0.844 462 D CB -0.114 40.702 40.800 0.027 0.000 0.967 462 D HN 0.435 nan 8.370 nan 0.000 0.506 463 M N 2.251 121.886 119.600 0.057 0.000 2.157 463 M HA 0.236 4.716 4.480 0.001 0.000 0.354 463 M C -0.435 175.924 176.300 0.098 0.000 1.170 463 M CA -0.412 54.938 55.300 0.083 0.000 1.060 463 M CB 1.361 34.023 32.600 0.103 0.000 1.615 463 M HN -0.080 nan 8.290 nan 0.000 0.460 464 S N 5.996 121.757 115.700 0.103 0.000 2.586 464 S HA 0.664 5.135 4.470 0.001 0.000 0.274 464 S C -0.599 174.094 174.600 0.154 0.000 1.281 464 S CA -0.902 57.360 58.200 0.103 0.000 1.035 464 S CB 0.820 64.061 63.200 0.069 0.000 0.962 464 S HN 0.757 nan 8.310 nan 0.000 0.512 465 L N 2.609 123.924 121.223 0.152 0.000 2.346 465 L HA 0.442 4.783 4.340 0.001 0.000 0.274 465 L C 0.449 177.426 176.870 0.178 0.000 1.007 465 L CA -1.048 53.915 54.840 0.205 0.000 0.818 465 L CB 1.222 43.415 42.059 0.223 0.000 1.284 465 L HN 0.752 nan 8.230 nan 0.000 0.424 466 H N 3.623 122.758 119.070 0.108 0.000 2.964 466 H HA 0.059 4.617 4.556 0.002 0.000 0.328 466 H C -1.958 173.410 175.328 0.067 0.000 1.030 466 H CA -1.166 54.928 56.048 0.076 0.000 1.445 466 H CB 1.750 31.546 29.762 0.057 0.000 1.449 466 H HN 0.360 nan 8.280 nan 0.000 0.581 467 P HA -0.211 nan 4.420 nan 0.000 0.214 467 P C 1.813 179.246 177.300 0.221 0.000 1.163 467 P CA 0.813 63.992 63.100 0.131 0.000 0.889 467 P CB 0.187 31.891 31.700 0.007 0.000 0.790 468 L N -0.895 120.563 121.223 0.391 0.000 2.043 468 L HA -0.188 4.152 4.340 0.001 0.000 0.212 468 L C 2.106 178.989 176.870 0.022 0.000 1.075 468 L CA 1.906 56.825 54.840 0.131 0.000 0.752 468 L CB -1.310 40.744 42.059 -0.009 0.000 0.891 468 L HN -0.083 nan 8.230 nan 0.000 0.432 469 L N -1.602 119.654 121.223 0.055 0.000 2.240 469 L HA -0.132 4.209 4.340 0.001 0.000 0.211 469 L C 2.549 179.468 176.870 0.081 0.000 1.106 469 L CA 0.823 55.668 54.840 0.007 0.000 0.793 469 L CB -0.429 41.691 42.059 0.101 0.000 0.927 469 L HN 0.380 nan 8.230 nan 0.000 0.446 470 Q N -0.055 119.842 119.800 0.160 0.000 2.079 470 Q HA -0.244 4.097 4.340 0.001 0.000 0.200 470 Q C 2.046 178.113 176.000 0.112 0.000 0.974 470 Q CA 1.462 57.374 55.803 0.183 0.000 0.840 470 Q CB 0.131 28.959 28.738 0.151 0.000 0.898 470 Q HN 0.259 nan 8.270 nan 0.000 0.430 471 E N 0.556 120.789 120.200 0.054 0.000 2.268 471 E HA -0.113 4.238 4.350 0.001 0.000 0.195 471 E C 1.402 177.978 176.600 -0.040 0.000 0.995 471 E CA 0.809 57.218 56.400 0.015 0.000 0.836 471 E CB -0.040 29.665 29.700 0.008 0.000 0.763 471 E HN 0.378 nan 8.360 nan 0.000 0.491 472 I N -0.554 119.952 120.570 -0.107 0.000 2.617 472 I HA -0.172 3.998 4.170 0.001 0.000 0.256 472 I C 1.132 177.111 176.117 -0.229 0.000 1.167 472 I CA 0.697 61.863 61.300 -0.224 0.000 1.469 472 I CB -0.070 37.736 38.000 -0.323 0.000 1.098 472 I HN 0.155 nan 8.210 nan 0.000 0.436 473 Y N 0.651 120.962 120.300 0.018 0.000 2.490 473 Y HA 0.041 4.591 4.550 0.001 0.000 0.281 473 Y C 2.192 178.093 175.900 0.002 0.000 1.174 473 Y CA -0.115 57.992 58.100 0.011 0.000 1.295 473 Y CB 0.032 38.516 38.460 0.041 0.000 1.062 473 Y HN 0.002 nan 8.280 nan 0.000 0.522 474 K N 0.486 120.957 120.400 0.118 0.000 2.127 474 K HA -0.184 4.137 4.320 0.001 0.000 0.208 474 K C 0.344 176.997 176.600 0.089 0.000 1.047 474 K CA 1.482 57.819 56.287 0.084 0.000 0.927 474 K CB -0.354 32.173 32.500 0.045 0.000 0.716 474 K HN 0.350 nan 8.250 nan 0.000 0.450 475 D N 0.000 120.441 120.400 0.069 0.000 6.856 475 D HA 0.000 4.641 4.640 0.001 0.000 0.175 475 D CA 0.000 54.086 54.000 0.143 0.000 0.868 475 D CB 0.000 40.919 40.800 0.199 0.000 0.688 475 D HN 0.000 nan 8.370 nan 0.000 0.683