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 2aex_1_A DATA FIRST_RESID 119 DATA SEQUENCE EEDELAHRCS SFMAPPVTDL GELRRRPGDM KTKMELLILE TQAQVCQALA DATA SEQUENCE QVDGGANFSV DRWERKEGGG GISCVLQDGC VFEKAGVSIS VVHGNLSEEA DATA SEQUENCE AKQMRSRGKV LKTKDGKLPF CAMGVSSVIH PKNPHAPTIH FNYRYFEVEE DATA SEQUENCE ADGNKQWWFG GGCDLTPTYL NQEDAVHFHR TLKEACDQHG PDLYPKFKKW DATA SEQUENCE CDDYFFIAHR GERRGIGGIF FDDLDSPSKE EVFRFVQSCA RAVVPSYIPL DATA SEQUENCE VKKHCDDSFT PQEKLWQQLR RGRYVEFNLL YDRGTKFGLF TPGSRIESIL DATA SEQUENCE MSLPLTARWE YMHSPSENSK EAEILEVLRH PRDWVR 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 119 E HA 0.000 nan 4.350 nan 0.000 0.291 119 E C 0.000 176.573 176.600 -0.046 0.000 1.382 119 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 119 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 120 E N 1.696 121.860 120.200 -0.061 0.000 2.413 120 E HA 0.001 4.352 4.350 0.001 0.000 0.263 120 E C -0.564 176.015 176.600 -0.034 0.000 1.015 120 E CA -0.084 56.294 56.400 -0.037 0.000 0.916 120 E CB 0.650 30.338 29.700 -0.020 0.000 0.947 120 E HN 0.483 nan 8.360 nan 0.000 0.440 121 D N 3.133 123.527 120.400 -0.009 0.000 2.455 121 D HA -0.076 4.565 4.640 0.001 0.000 0.241 121 D C 0.809 177.115 176.300 0.010 0.000 1.138 121 D CA 0.495 54.492 54.000 -0.006 0.000 0.877 121 D CB 0.832 41.630 40.800 -0.005 0.000 1.187 121 D HN 0.454 nan 8.370 nan 0.000 0.451 122 E N 1.755 121.956 120.200 0.001 0.000 2.058 122 E HA -0.191 4.159 4.350 0.001 0.000 0.194 122 E C 1.741 178.359 176.600 0.030 0.000 0.997 122 E CA 0.735 57.146 56.400 0.017 0.000 0.801 122 E CB -0.049 29.654 29.700 0.004 0.000 0.746 122 E HN 0.517 nan 8.360 nan 0.000 0.450 123 L N 0.753 121.981 121.223 0.010 0.000 2.056 123 L HA -0.053 4.287 4.340 0.001 0.000 0.207 123 L C 2.183 179.030 176.870 -0.037 0.000 1.078 123 L CA 1.896 56.735 54.840 -0.003 0.000 0.749 123 L CB -0.565 41.495 42.059 0.003 0.000 0.901 123 L HN 0.003 nan 8.230 nan 0.000 0.433 124 A N -1.340 121.467 122.820 -0.022 0.000 1.902 124 A HA -0.304 4.017 4.320 0.001 0.000 0.217 124 A C 2.274 179.817 177.584 -0.067 0.000 1.181 124 A CA 1.849 53.861 52.037 -0.042 0.000 0.623 124 A CB -1.036 17.956 19.000 -0.014 0.000 0.818 124 A HN 0.703 nan 8.150 nan 0.000 0.443 125 H N -0.293 118.709 119.070 -0.113 0.000 2.321 125 H HA -0.034 4.522 4.556 0.001 0.000 0.300 125 H C 2.267 177.474 175.328 -0.202 0.000 1.087 125 H CA 2.012 57.986 56.048 -0.124 0.000 1.319 125 H CB -0.105 29.607 29.762 -0.084 0.000 1.379 125 H HN 0.440 nan 8.280 nan 0.000 0.501 126 R N -0.916 119.464 120.500 -0.199 0.000 2.096 126 R HA -0.155 4.185 4.340 0.001 0.000 0.240 126 R C 2.582 178.300 176.300 -0.969 0.000 1.139 126 R CA 1.615 57.475 56.100 -0.399 0.000 0.952 126 R CB -0.701 29.494 30.300 -0.175 0.000 0.854 126 R HN 0.375 nan 8.270 nan 0.000 0.436 127 C N 0.226 119.066 119.300 -0.767 0.000 2.446 127 C HA -0.034 4.427 4.460 0.001 0.000 0.279 127 C C 2.922 177.551 174.990 -0.602 0.000 1.366 127 C CA 0.992 59.478 59.018 -0.887 0.000 1.763 127 C CB -0.793 26.778 27.740 -0.281 0.000 1.929 127 C HN 0.616 nan 8.230 nan 0.000 0.509 128 S N 1.365 116.804 115.700 -0.435 0.000 2.474 128 S HA -0.115 4.355 4.470 0.001 0.000 0.235 128 S C 1.617 176.049 174.600 -0.280 0.000 0.997 128 S CA 1.522 59.551 58.200 -0.285 0.000 0.949 128 S CB -0.560 62.495 63.200 -0.241 0.000 0.766 128 S HN 0.743 nan 8.310 nan 0.000 0.517 129 S N -0.103 115.351 115.700 -0.410 0.000 2.548 129 S HA 0.340 4.811 4.470 0.001 0.000 0.215 129 S C 0.144 174.722 174.600 -0.037 0.000 0.976 129 S CA -0.743 57.313 58.200 -0.241 0.000 0.908 129 S CB -0.533 62.514 63.200 -0.256 0.000 0.781 129 S HN 0.306 nan 8.310 nan 0.000 0.519 130 F N 1.636 121.544 119.950 -0.069 0.000 2.378 130 F HA 0.481 5.009 4.527 0.001 0.000 0.319 130 F C 1.829 177.596 175.800 -0.056 0.000 1.155 130 F CA -1.860 56.106 58.000 -0.057 0.000 1.157 130 F CB 0.141 39.112 39.000 -0.048 0.000 1.252 130 F HN -0.003 nan 8.300 nan 0.000 0.550 131 M N 0.738 120.426 119.600 0.147 0.000 2.296 131 M HA 0.118 4.599 4.480 0.001 0.000 0.265 131 M C 0.486 176.818 176.300 0.053 0.000 1.064 131 M CA 0.887 56.212 55.300 0.041 0.000 1.109 131 M CB -1.215 31.362 32.600 -0.038 0.000 1.396 131 M HN 0.588 nan 8.290 nan 0.000 0.430 132 A N -0.740 122.129 122.820 0.081 0.000 2.564 132 A HA 0.684 5.005 4.320 0.001 0.000 0.291 132 A C -2.726 174.916 177.584 0.098 0.000 1.102 132 A CA -1.123 50.952 52.037 0.064 0.000 0.660 132 A CB 0.174 19.193 19.000 0.031 0.000 1.283 132 A HN 0.011 nan 8.150 nan 0.000 0.430 133 P HA 0.384 nan 4.420 nan 0.000 0.270 133 P C -2.534 174.798 177.300 0.053 0.000 1.223 133 P CA -0.741 62.408 63.100 0.081 0.000 0.785 133 P CB -0.366 31.355 31.700 0.035 0.000 0.923 134 P HA -0.071 nan 4.420 nan 0.000 0.267 134 P C 0.953 178.223 177.300 -0.049 0.000 1.201 134 P CA 0.165 63.265 63.100 -0.001 0.000 0.775 134 P CB 0.308 32.028 31.700 0.034 0.000 0.854 135 V N 0.912 120.769 119.914 -0.094 0.000 2.295 135 V HA -0.147 3.974 4.120 0.001 0.000 0.246 135 V C 1.019 177.064 176.094 -0.081 0.000 1.049 135 V CA 1.965 64.189 62.300 -0.126 0.000 1.024 135 V CB -1.120 30.597 31.823 -0.177 0.000 0.648 135 V HN 0.603 nan 8.190 nan 0.000 0.447 136 T N 1.008 115.533 114.554 -0.048 0.000 2.901 136 T HA 0.036 4.386 4.350 0.001 0.000 0.301 136 T C 0.062 174.734 174.700 -0.048 0.000 1.012 136 T CA -0.165 61.907 62.100 -0.046 0.000 1.135 136 T CB 0.383 69.244 68.868 -0.012 0.000 0.936 136 T HN 0.398 nan 8.240 nan 0.000 0.539 137 D N 1.686 122.047 120.400 -0.065 0.000 2.658 137 D HA -0.093 4.548 4.640 0.001 0.000 0.230 137 D C 0.990 177.270 176.300 -0.034 0.000 1.118 137 D CA -0.223 53.747 54.000 -0.050 0.000 0.848 137 D CB 0.596 41.358 40.800 -0.063 0.000 1.160 137 D HN 0.316 nan 8.370 nan 0.000 0.497 138 L N 5.331 126.543 121.223 -0.019 0.000 2.131 138 L HA -0.019 4.322 4.340 0.001 0.000 0.210 138 L C 2.425 179.285 176.870 -0.016 0.000 1.092 138 L CA 2.039 56.874 54.840 -0.008 0.000 0.759 138 L CB -0.677 41.382 42.059 -0.000 0.000 0.903 138 L HN 0.681 nan 8.230 nan 0.000 0.435 139 G N -1.417 107.369 108.800 -0.023 0.000 2.432 139 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 139 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 139 G C 1.525 176.406 174.900 -0.032 0.000 1.135 139 G CA 0.909 45.993 45.100 -0.026 0.000 0.767 139 G HN 0.421 nan 8.290 nan 0.000 0.550 140 E N 0.438 120.614 120.200 -0.040 0.000 2.072 140 E HA 0.037 4.388 4.350 0.001 0.000 0.190 140 E C 2.556 179.134 176.600 -0.038 0.000 0.982 140 E CA 0.474 56.845 56.400 -0.048 0.000 0.803 140 E CB -0.410 29.248 29.700 -0.069 0.000 0.755 140 E HN 0.415 nan 8.360 nan 0.000 0.453 141 L N -0.004 121.202 121.223 -0.028 0.000 2.083 141 L HA -0.115 4.226 4.340 0.001 0.000 0.209 141 L C 2.722 179.580 176.870 -0.020 0.000 1.083 141 L CA 1.284 56.112 54.840 -0.020 0.000 0.752 141 L CB -0.407 41.651 42.059 -0.001 0.000 0.899 141 L HN 0.091 nan 8.230 nan 0.000 0.433 142 R N -0.170 120.320 120.500 -0.017 0.000 2.115 142 R HA -0.089 4.252 4.340 0.001 0.000 0.230 142 R C 2.429 178.715 176.300 -0.023 0.000 1.111 142 R CA 0.973 57.063 56.100 -0.017 0.000 0.976 142 R CB -0.075 30.215 30.300 -0.015 0.000 0.870 142 R HN 0.333 nan 8.270 nan 0.000 0.445 143 R N -0.121 120.363 120.500 -0.028 0.000 2.148 143 R HA 0.015 4.355 4.340 0.001 0.000 0.223 143 R C 0.545 176.825 176.300 -0.034 0.000 1.088 143 R CA 0.869 56.951 56.100 -0.030 0.000 0.985 143 R CB 0.231 30.511 30.300 -0.033 0.000 0.880 143 R HN 0.031 nan 8.270 nan 0.000 0.451 144 R N 0.317 120.794 120.500 -0.038 0.000 2.738 144 R HA 0.172 4.513 4.340 0.001 0.000 0.280 144 R C -2.084 174.183 176.300 -0.055 0.000 1.456 144 R CA -1.152 54.920 56.100 -0.047 0.000 1.612 144 R CB 1.216 31.486 30.300 -0.050 0.000 1.286 144 R HN 0.087 nan 8.270 nan 0.000 0.660 145 P HA -0.109 nan 4.420 nan 0.000 0.222 145 P C 1.026 178.277 177.300 -0.082 0.000 1.147 145 P CA 1.223 64.291 63.100 -0.054 0.000 0.790 145 P CB 0.405 32.082 31.700 -0.039 0.000 0.780 146 G N -0.840 107.908 108.800 -0.086 0.000 3.042 146 G HA2 -0.046 3.914 3.960 0.001 0.000 0.212 146 G HA3 -0.046 3.914 3.960 0.001 0.000 0.212 146 G C 0.405 175.217 174.900 -0.146 0.000 1.166 146 G CA -0.095 44.938 45.100 -0.111 0.000 0.767 146 G HN 0.217 nan 8.290 nan 0.000 0.546 147 D N 0.498 120.817 120.400 -0.134 0.000 2.389 147 D HA 0.061 4.702 4.640 0.001 0.000 0.247 147 D C 1.484 177.649 176.300 -0.224 0.000 1.128 147 D CA -0.464 53.447 54.000 -0.148 0.000 0.884 147 D CB 1.155 41.894 40.800 -0.102 0.000 1.194 147 D HN -0.059 nan 8.370 nan 0.000 0.441 148 M N 4.656 124.089 119.600 -0.277 0.000 2.202 148 M HA -0.151 4.330 4.480 0.001 0.000 0.262 148 M C 1.661 177.720 176.300 -0.403 0.000 1.063 148 M CA 1.669 56.703 55.300 -0.443 0.000 1.097 148 M CB -0.165 32.115 32.600 -0.533 0.000 1.382 148 M HN 0.349 nan 8.290 nan 0.000 0.413 149 K N -1.324 118.956 120.400 -0.201 0.000 2.097 149 K HA -0.121 4.199 4.320 0.001 0.000 0.206 149 K C 1.829 178.367 176.600 -0.104 0.000 1.049 149 K CA 1.866 58.096 56.287 -0.096 0.000 0.933 149 K CB -0.465 32.025 32.500 -0.016 0.000 0.717 149 K HN 0.396 nan 8.250 nan 0.000 0.442 150 T N 1.375 115.859 114.554 -0.118 0.000 2.737 150 T HA -0.108 4.243 4.350 0.001 0.000 0.265 150 T C 1.700 176.332 174.700 -0.114 0.000 1.038 150 T CA 1.266 63.311 62.100 -0.092 0.000 1.144 150 T CB -0.057 68.760 68.868 -0.085 0.000 0.866 150 T HN 0.224 nan 8.240 nan 0.000 0.434 151 K N 0.493 120.758 120.400 -0.224 0.000 2.057 151 K HA -0.025 4.296 4.320 0.001 0.000 0.207 151 K C 2.269 178.795 176.600 -0.123 0.000 1.049 151 K CA 1.316 57.426 56.287 -0.295 0.000 0.931 151 K CB -0.232 31.817 32.500 -0.752 0.000 0.714 151 K HN 0.167 nan 8.250 nan 0.000 0.440 152 M N 1.400 120.918 119.600 -0.137 0.000 2.200 152 M HA -0.125 4.356 4.480 0.001 0.000 0.265 152 M C 1.918 178.255 176.300 0.061 0.000 1.066 152 M CA 1.585 56.943 55.300 0.096 0.000 1.127 152 M CB 0.008 32.610 32.600 0.003 0.000 1.379 152 M HN 0.100 nan 8.290 nan 0.000 0.420 153 E N -0.181 120.013 120.200 -0.010 0.000 2.077 153 E HA -0.191 4.160 4.350 0.001 0.000 0.193 153 E C 1.870 178.426 176.600 -0.074 0.000 0.989 153 E CA 1.463 57.841 56.400 -0.036 0.000 0.800 153 E CB -0.247 29.429 29.700 -0.040 0.000 0.746 153 E HN 0.601 nan 8.360 nan 0.000 0.452 154 L N 0.458 121.666 121.223 -0.025 0.000 2.093 154 L HA -0.160 4.180 4.340 0.001 0.000 0.208 154 L C 2.603 179.459 176.870 -0.023 0.000 1.085 154 L CA 0.421 55.258 54.840 -0.005 0.000 0.755 154 L CB -0.407 41.723 42.059 0.119 0.000 0.904 154 L HN 0.286 nan 8.230 nan 0.000 0.435 155 L N 0.869 122.129 121.223 0.062 0.000 2.017 155 L HA -0.193 4.148 4.340 0.001 0.000 0.208 155 L C 2.397 179.256 176.870 -0.018 0.000 1.073 155 L CA 1.777 56.655 54.840 0.063 0.000 0.745 155 L CB -0.437 41.715 42.059 0.156 0.000 0.894 155 L HN 0.289 nan 8.230 nan 0.000 0.432 156 I N -3.306 117.253 120.570 -0.018 0.000 2.315 156 I HA -0.234 3.937 4.170 0.001 0.000 0.248 156 I C 2.237 178.268 176.117 -0.143 0.000 1.117 156 I CA 1.461 62.745 61.300 -0.025 0.000 1.404 156 I CB -0.653 37.358 38.000 0.019 0.000 1.071 156 I HN 0.241 nan 8.210 nan 0.000 0.419 157 L N 1.119 122.141 121.223 -0.335 0.000 2.046 157 L HA -0.153 4.188 4.340 0.001 0.000 0.208 157 L C 2.748 179.285 176.870 -0.556 0.000 1.077 157 L CA 1.639 56.080 54.840 -0.665 0.000 0.747 157 L CB -0.702 40.512 42.059 -1.410 0.000 0.896 157 L HN 0.260 nan 8.230 nan 0.000 0.432 158 E N -0.509 119.485 120.200 -0.343 0.000 2.085 158 E HA -0.202 4.149 4.350 0.001 0.000 0.194 158 E C 2.124 178.726 176.600 0.003 0.000 0.994 158 E CA 1.862 58.283 56.400 0.036 0.000 0.801 158 E CB -0.115 29.650 29.700 0.108 0.000 0.743 158 E HN 0.458 nan 8.360 nan 0.000 0.453 159 T N 0.786 115.320 114.554 -0.034 0.000 2.737 159 T HA -0.219 4.132 4.350 0.001 0.000 0.265 159 T C 1.899 176.613 174.700 0.023 0.000 1.038 159 T CA 1.417 63.510 62.100 -0.013 0.000 1.144 159 T CB -0.212 68.663 68.868 0.012 0.000 0.866 159 T HN 0.224 nan 8.240 nan 0.000 0.434 160 Q N 0.784 120.589 119.800 0.008 0.000 2.061 160 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 160 Q C 2.441 178.410 176.000 -0.051 0.000 0.984 160 Q CA 1.728 57.524 55.803 -0.011 0.000 0.846 160 Q CB -0.324 28.373 28.738 -0.068 0.000 0.902 160 Q HN 0.533 nan 8.270 nan 0.000 0.421 161 A N 0.422 123.224 122.820 -0.030 0.000 1.898 161 A HA -0.232 4.088 4.320 0.001 0.000 0.216 161 A C 1.957 179.539 177.584 -0.004 0.000 1.181 161 A CA 1.608 53.645 52.037 -0.000 0.000 0.620 161 A CB -0.574 18.501 19.000 0.125 0.000 0.819 161 A HN 0.561 nan 8.150 nan 0.000 0.442 162 Q N -0.525 119.284 119.800 0.014 0.000 2.084 162 Q HA -0.122 4.219 4.340 0.001 0.000 0.202 162 Q C 2.149 178.155 176.000 0.011 0.000 0.978 162 Q CA 1.773 57.583 55.803 0.012 0.000 0.844 162 Q CB -0.347 28.391 28.738 0.001 0.000 0.898 162 Q HN 0.496 nan 8.270 nan 0.000 0.426 163 V N -0.124 119.795 119.914 0.008 0.000 2.307 163 V HA -0.295 3.826 4.120 0.001 0.000 0.245 163 V C 2.315 178.415 176.094 0.010 0.000 1.045 163 V CA 1.493 63.816 62.300 0.038 0.000 1.024 163 V CB -0.519 31.372 31.823 0.113 0.000 0.651 163 V HN 0.520 nan 8.190 nan 0.000 0.449 164 C N -0.409 118.823 119.300 -0.114 0.000 2.429 164 C HA -0.201 4.260 4.460 0.001 0.000 0.277 164 C C 2.878 177.838 174.990 -0.051 0.000 1.262 164 C CA 1.079 59.909 59.018 -0.314 0.000 1.733 164 C CB -1.104 26.201 27.740 -0.725 0.000 2.010 164 C HN 0.607 nan 8.230 nan 0.000 0.483 165 Q N 0.595 120.385 119.800 -0.017 0.000 2.084 165 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 165 Q C 2.492 178.552 176.000 0.100 0.000 0.978 165 Q CA 1.792 57.626 55.803 0.052 0.000 0.844 165 Q CB -0.319 28.438 28.738 0.033 0.000 0.898 165 Q HN 0.751 nan 8.270 nan 0.000 0.426 166 A N 0.649 123.526 122.820 0.095 0.000 1.898 166 A HA -0.140 4.181 4.320 0.001 0.000 0.216 166 A C 2.037 179.732 177.584 0.186 0.000 1.181 166 A CA 1.042 53.153 52.037 0.123 0.000 0.620 166 A CB -0.580 18.487 19.000 0.112 0.000 0.819 166 A HN 0.277 nan 8.150 nan 0.000 0.442 167 L N -0.835 120.511 121.223 0.206 0.000 2.056 167 L HA -0.151 4.189 4.340 0.001 0.000 0.207 167 L C 3.075 180.161 176.870 0.359 0.000 1.078 167 L CA 1.038 56.035 54.840 0.262 0.000 0.749 167 L CB -0.566 41.563 42.059 0.117 0.000 0.901 167 L HN 0.412 nan 8.230 nan 0.000 0.433 168 A N -0.590 122.447 122.820 0.361 0.000 1.972 168 A HA -0.270 4.051 4.320 0.001 0.000 0.219 168 A C 2.282 179.986 177.584 0.199 0.000 1.169 168 A CA 1.733 53.948 52.037 0.297 0.000 0.635 168 A CB -0.534 18.659 19.000 0.322 0.000 0.810 168 A HN 0.500 nan 8.150 nan 0.000 0.446 169 Q N -0.302 119.602 119.800 0.174 0.000 2.084 169 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 169 Q C 1.910 177.984 176.000 0.122 0.000 0.978 169 Q CA 1.910 57.788 55.803 0.124 0.000 0.844 169 Q CB -0.145 28.654 28.738 0.102 0.000 0.898 169 Q HN 0.427 nan 8.270 nan 0.000 0.426 170 V N 0.777 120.793 119.914 0.171 0.000 2.453 170 V HA -0.111 4.009 4.120 0.001 0.000 0.247 170 V C 0.839 176.994 176.094 0.102 0.000 1.048 170 V CA 1.367 63.752 62.300 0.142 0.000 1.049 170 V CB -0.060 31.894 31.823 0.219 0.000 0.672 170 V HN 0.315 nan 8.190 nan 0.000 0.457 171 D N 0.026 120.532 120.400 0.177 0.000 2.454 171 D HA 0.316 4.957 4.640 0.001 0.000 0.225 171 D C 0.960 177.308 176.300 0.080 0.000 1.081 171 D CA 0.233 54.299 54.000 0.109 0.000 0.864 171 D CB 1.402 42.337 40.800 0.226 0.000 1.040 171 D HN 0.179 nan 8.370 nan 0.000 0.517 172 G N 2.027 110.852 108.800 0.041 0.000 2.920 172 G HA2 0.016 3.976 3.960 0.001 0.000 0.208 172 G HA3 0.016 3.976 3.960 0.001 0.000 0.208 172 G C 1.186 176.099 174.900 0.021 0.000 1.159 172 G CA 0.286 45.407 45.100 0.034 0.000 0.784 172 G HN 0.512 nan 8.290 nan 0.000 0.535 173 G N -0.697 108.110 108.800 0.013 0.000 2.838 173 G HA2 0.510 4.471 3.960 0.001 0.000 0.210 173 G HA3 0.510 4.471 3.960 0.001 0.000 0.210 173 G C 0.371 175.269 174.900 -0.004 0.000 1.153 173 G CA 0.905 46.006 45.100 0.002 0.000 0.778 173 G HN 0.729 nan 8.290 nan 0.000 0.539 174 A N -0.416 122.398 122.820 -0.011 0.000 2.606 174 A HA 0.693 5.014 4.320 0.001 0.000 0.293 174 A C -1.517 176.032 177.584 -0.059 0.000 1.082 174 A CA -0.806 51.208 52.037 -0.038 0.000 0.685 174 A CB 1.089 20.051 19.000 -0.064 0.000 1.284 174 A HN 0.098 nan 8.150 nan 0.000 0.408 175 N N -0.419 118.248 118.700 -0.055 0.000 2.430 175 N HA 0.674 5.415 4.740 0.001 0.000 0.298 175 N C -1.139 174.325 175.510 -0.077 0.000 1.130 175 N CA -0.236 52.804 53.050 -0.018 0.000 0.894 175 N CB 0.735 39.247 38.487 0.042 0.000 1.209 175 N HN 0.476 nan 8.380 nan 0.000 0.503 176 F N 0.543 120.520 119.950 0.045 0.000 2.495 176 F HA 0.137 4.665 4.527 0.001 0.000 0.365 176 F C 1.325 177.148 175.800 0.038 0.000 1.090 176 F CA 0.077 58.100 58.000 0.039 0.000 1.235 176 F CB 0.635 39.657 39.000 0.036 0.000 1.119 176 F HN 0.227 nan 8.300 nan 0.000 0.562 177 S N 3.161 118.991 115.700 0.217 0.000 2.499 177 S HA 0.606 5.077 4.470 0.001 0.000 0.279 177 S C -0.830 173.879 174.600 0.182 0.000 1.219 177 S CA -0.660 57.634 58.200 0.158 0.000 1.062 177 S CB 0.519 63.781 63.200 0.103 0.000 0.978 177 S HN 0.359 nan 8.310 nan 0.000 0.489 178 V N 5.154 125.151 119.914 0.138 0.000 2.350 178 V HA 0.397 4.517 4.120 0.001 0.000 0.285 178 V C -0.654 175.506 176.094 0.110 0.000 1.014 178 V CA -0.800 61.568 62.300 0.114 0.000 0.831 178 V CB 1.539 33.410 31.823 0.081 0.000 1.000 178 V HN 0.897 nan 8.190 nan 0.000 0.433 179 D N 4.379 124.862 120.400 0.138 0.000 2.461 179 D HA 0.253 4.893 4.640 0.001 0.000 0.240 179 D C -0.018 176.424 176.300 0.236 0.000 1.094 179 D CA -0.485 53.620 54.000 0.175 0.000 0.868 179 D CB 0.908 41.816 40.800 0.180 0.000 1.062 179 D HN 0.468 nan 8.370 nan 0.000 0.530 180 R N 4.895 125.483 120.500 0.147 0.000 2.216 180 R HA 0.368 4.708 4.340 0.001 0.000 0.332 180 R C -0.515 175.857 176.300 0.120 0.000 1.056 180 R CA -0.697 55.440 56.100 0.062 0.000 0.901 180 R CB 0.450 30.752 30.300 0.003 0.000 1.039 180 R HN 0.476 nan 8.270 nan 0.000 0.456 181 W N 3.730 125.040 121.300 0.017 0.000 2.902 181 W HA 0.533 5.193 4.660 0.001 0.000 0.346 181 W C -1.328 175.202 176.519 0.018 0.000 1.139 181 W CA -1.086 56.270 57.345 0.017 0.000 1.139 181 W CB 0.727 30.198 29.460 0.018 0.000 1.439 181 W HN 0.613 nan 8.180 nan 0.000 0.558 182 E N 1.120 121.513 120.200 0.320 0.000 2.390 182 E HA 0.756 5.106 4.350 0.001 0.000 0.277 182 E C -1.419 175.380 176.600 0.331 0.000 0.939 182 E CA -1.218 55.290 56.400 0.180 0.000 0.769 182 E CB 2.916 32.631 29.700 0.024 0.000 1.251 182 E HN 0.522 nan 8.360 nan 0.000 0.450 183 R N 0.488 121.155 120.500 0.279 0.000 2.740 183 R HA 0.353 4.694 4.340 0.001 0.000 0.273 183 R C 0.419 176.801 176.300 0.138 0.000 0.998 183 R CA -0.891 55.339 56.100 0.216 0.000 0.900 183 R CB 1.851 32.308 30.300 0.261 0.000 1.223 183 R HN 0.451 nan 8.270 nan 0.000 0.466 184 K N 1.029 121.490 120.400 0.102 0.000 2.057 184 K HA -0.194 4.127 4.320 0.001 0.000 0.207 184 K C 1.317 177.967 176.600 0.083 0.000 1.049 184 K CA 1.582 57.914 56.287 0.074 0.000 0.931 184 K CB 0.236 32.772 32.500 0.058 0.000 0.714 184 K HN 0.564 nan 8.250 nan 0.000 0.440 185 E N -0.492 119.770 120.200 0.103 0.000 2.364 185 E HA -0.001 4.350 4.350 0.001 0.000 0.196 185 E C 1.206 177.900 176.600 0.157 0.000 0.990 185 E CA 0.113 56.584 56.400 0.119 0.000 0.886 185 E CB 0.555 30.320 29.700 0.109 0.000 0.866 185 E HN 0.311 nan 8.360 nan 0.000 0.493 186 G N 0.111 109.018 108.800 0.180 0.000 3.575 186 G HA2 0.437 4.398 3.960 0.001 0.000 0.273 186 G HA3 0.437 4.398 3.960 0.001 0.000 0.273 186 G C 0.644 175.710 174.900 0.276 0.000 1.053 186 G CA 0.150 45.393 45.100 0.238 0.000 0.803 186 G HN 0.471 nan 8.290 nan 0.000 0.528 187 G N -0.655 108.249 108.800 0.173 0.000 2.539 187 G HA2 0.345 4.306 3.960 0.001 0.000 0.256 187 G HA3 0.345 4.306 3.960 0.001 0.000 0.256 187 G C 0.403 175.269 174.900 -0.057 0.000 1.233 187 G CA -0.188 44.954 45.100 0.070 0.000 0.936 187 G HN 1.453 nan 8.290 nan 0.000 0.571 188 G N -2.119 106.470 108.800 -0.353 0.000 2.727 188 G HA2 1.040 5.000 3.960 0.001 0.000 0.289 188 G HA3 1.040 5.000 3.960 0.001 0.000 0.289 188 G C -0.103 173.991 174.900 -1.344 0.000 1.418 188 G CA 0.678 45.212 45.100 -0.943 0.000 0.818 188 G HN 2.316 nan 8.290 nan 0.000 0.486 189 G N -1.574 106.114 108.800 -1.853 0.000 2.495 189 G HA2 0.550 4.510 3.960 0.001 0.000 0.294 189 G HA3 0.550 4.510 3.960 0.001 0.000 0.294 189 G C -1.918 172.550 174.900 -0.719 0.000 1.397 189 G CA -0.665 43.797 45.100 -1.063 0.000 0.790 189 G HN 0.763 nan 8.290 nan 0.000 0.486 190 I N 1.196 121.663 120.570 -0.173 0.000 2.468 190 I HA 0.425 4.596 4.170 0.001 0.000 0.285 190 I C -0.164 176.037 176.117 0.139 0.000 1.039 190 I CA -0.696 60.604 61.300 0.001 0.000 1.074 190 I CB 2.133 40.103 38.000 -0.049 0.000 1.228 190 I HN 0.412 nan 8.210 nan 0.000 0.436 191 S N 5.800 121.648 115.700 0.248 0.000 2.433 191 S HA 0.511 4.982 4.470 0.001 0.000 0.310 191 S C -0.690 173.990 174.600 0.135 0.000 1.097 191 S CA -0.345 57.971 58.200 0.192 0.000 1.103 191 S CB 0.535 63.863 63.200 0.214 0.000 0.992 191 S HN 0.679 nan 8.310 nan 0.000 0.469 192 C N 5.263 124.623 119.300 0.099 0.000 2.298 192 C HA 0.753 5.214 4.460 0.001 0.000 0.323 192 C C -0.283 174.883 174.990 0.293 0.000 1.284 192 C CA -0.681 58.421 59.018 0.139 0.000 1.577 192 C CB 0.049 27.733 27.740 -0.094 0.000 2.249 192 C HN 0.712 nan 8.230 nan 0.000 0.497 193 V N 4.861 124.997 119.914 0.370 0.000 2.638 193 V HA 0.570 4.691 4.120 0.001 0.000 0.306 193 V C -0.496 175.661 176.094 0.106 0.000 1.052 193 V CA -0.478 61.967 62.300 0.241 0.000 0.885 193 V CB 1.889 33.782 31.823 0.116 0.000 0.999 193 V HN 0.791 nan 8.190 nan 0.000 0.424 194 L N 4.039 125.178 121.223 -0.139 0.000 2.365 194 L HA 0.746 5.087 4.340 0.001 0.000 0.273 194 L C -0.687 176.097 176.870 -0.142 0.000 1.000 194 L CA -0.113 54.500 54.840 -0.378 0.000 0.819 194 L CB 1.906 43.428 42.059 -0.895 0.000 1.284 194 L HN 0.826 nan 8.230 nan 0.000 0.418 195 Q N 3.215 122.957 119.800 -0.096 0.000 2.331 195 Q HA 0.225 4.566 4.340 0.001 0.000 0.272 195 Q C -0.898 175.087 176.000 -0.024 0.000 1.062 195 Q CA -0.534 55.248 55.803 -0.035 0.000 0.806 195 Q CB 1.698 30.424 28.738 -0.020 0.000 1.312 195 Q HN 0.726 nan 8.270 nan 0.000 0.431 196 D N 1.708 122.105 120.400 -0.005 0.000 2.689 196 D HA -0.147 4.494 4.640 0.001 0.000 0.237 196 D C -0.318 175.978 176.300 -0.006 0.000 1.148 196 D CA 1.453 55.450 54.000 -0.005 0.000 0.656 196 D CB -0.747 40.047 40.800 -0.010 0.000 1.050 196 D HN 0.699 nan 8.370 nan 0.000 0.426 197 G N -0.783 108.020 108.800 0.005 0.000 2.535 197 G HA2 0.329 4.290 3.960 0.001 0.000 0.282 197 G HA3 0.329 4.290 3.960 0.001 0.000 0.282 197 G C 1.709 176.599 174.900 -0.017 0.000 1.350 197 G CA -0.071 45.030 45.100 0.001 0.000 1.039 197 G HN 0.737 nan 8.290 nan 0.000 0.509 198 C N -1.977 117.304 119.300 -0.031 0.000 2.514 198 C HA 0.276 4.736 4.460 0.001 0.000 0.271 198 C C 2.036 176.961 174.990 -0.109 0.000 1.399 198 C CA 0.479 59.469 59.018 -0.047 0.000 1.765 198 C CB -0.960 26.762 27.740 -0.031 0.000 1.893 198 C HN 0.229 nan 8.230 nan 0.000 0.531 199 V N -1.283 118.509 119.914 -0.203 0.000 3.090 199 V HA 0.345 4.465 4.120 0.001 0.000 0.237 199 V C 0.094 175.842 176.094 -0.576 0.000 1.209 199 V CA 0.458 62.485 62.300 -0.455 0.000 1.209 199 V CB -0.199 31.202 31.823 -0.704 0.000 0.971 199 V HN 0.345 nan 8.190 nan 0.000 0.477 200 F N 1.682 121.631 119.950 -0.003 0.000 2.411 200 F HA 0.371 4.899 4.527 0.001 0.000 0.352 200 F C 1.469 177.256 175.800 -0.020 0.000 1.123 200 F CA -1.031 56.970 58.000 0.002 0.000 1.044 200 F CB 1.037 40.043 39.000 0.010 0.000 1.135 200 F HN 0.171 nan 8.300 nan 0.000 0.461 201 E N 1.232 121.510 120.200 0.131 0.000 2.152 201 E HA -0.012 4.339 4.350 0.001 0.000 0.192 201 E C -0.177 176.464 176.600 0.069 0.000 0.983 201 E CA 0.901 57.335 56.400 0.056 0.000 0.818 201 E CB 0.344 30.040 29.700 -0.007 0.000 0.758 201 E HN 0.251 nan 8.360 nan 0.000 0.467 202 K N 0.111 120.589 120.400 0.131 0.000 2.543 202 K HA 0.609 4.929 4.320 0.001 0.000 0.255 202 K C -1.697 174.956 176.600 0.089 0.000 0.934 202 K CA -0.429 55.919 56.287 0.102 0.000 0.810 202 K CB 2.322 34.903 32.500 0.136 0.000 1.315 202 K HN 0.136 nan 8.250 nan 0.000 0.433 203 A N 1.162 123.988 122.820 0.011 0.000 2.459 203 A HA 0.795 5.116 4.320 0.001 0.000 0.296 203 A C -0.645 176.973 177.584 0.057 0.000 1.039 203 A CA -0.545 51.470 52.037 -0.036 0.000 0.698 203 A CB 1.853 20.758 19.000 -0.158 0.000 1.261 203 A HN 0.604 nan 8.150 nan 0.000 0.405 204 G N 0.275 109.092 108.800 0.029 0.000 2.643 204 G HA2 0.609 4.570 3.960 0.001 0.000 0.305 204 G HA3 0.609 4.570 3.960 0.001 0.000 0.305 204 G C -1.391 173.505 174.900 -0.007 0.000 1.387 204 G CA -0.562 44.571 45.100 0.056 0.000 0.982 204 G HN 1.167 nan 8.290 nan 0.000 0.501 205 V N 1.299 121.222 119.914 0.014 0.000 2.488 205 V HA 0.638 4.758 4.120 0.001 0.000 0.293 205 V C -0.280 175.791 176.094 -0.040 0.000 1.027 205 V CA -0.796 61.462 62.300 -0.070 0.000 0.862 205 V CB 1.408 33.189 31.823 -0.070 0.000 1.008 205 V HN 0.738 nan 8.190 nan 0.000 0.428 206 S N 5.068 120.741 115.700 -0.045 0.000 2.538 206 S HA 0.840 5.311 4.470 0.001 0.000 0.288 206 S C -0.546 174.063 174.600 0.015 0.000 1.108 206 S CA -0.561 57.652 58.200 0.021 0.000 0.971 206 S CB 2.012 65.251 63.200 0.065 0.000 1.041 206 S HN 0.784 nan 8.310 nan 0.000 0.483 207 I N -0.204 120.382 120.570 0.027 0.000 2.603 207 I HA 0.896 5.066 4.170 0.001 0.000 0.300 207 I C -0.426 175.704 176.117 0.023 0.000 1.017 207 I CA -0.256 61.048 61.300 0.007 0.000 1.098 207 I CB 2.142 40.112 38.000 -0.050 0.000 1.279 207 I HN 0.383 nan 8.210 nan 0.000 0.437 208 S N 3.701 119.418 115.700 0.027 0.000 2.536 208 S HA 0.810 5.281 4.470 0.001 0.000 0.287 208 S C -0.935 173.650 174.600 -0.024 0.000 1.101 208 S CA -0.659 57.554 58.200 0.021 0.000 0.950 208 S CB 2.051 65.346 63.200 0.159 0.000 1.056 208 S HN 0.556 nan 8.310 nan 0.000 0.481 209 V N 2.853 122.710 119.914 -0.095 0.000 2.482 209 V HA 0.547 4.668 4.120 0.001 0.000 0.295 209 V C -0.927 175.106 176.094 -0.102 0.000 1.026 209 V CA -0.620 61.618 62.300 -0.102 0.000 0.856 209 V CB 1.670 33.434 31.823 -0.098 0.000 1.001 209 V HN 0.703 nan 8.190 nan 0.000 0.424 210 V N 4.373 124.200 119.914 -0.144 0.000 2.487 210 V HA 0.571 4.692 4.120 0.001 0.000 0.298 210 V C -0.765 175.037 176.094 -0.487 0.000 1.028 210 V CA -0.678 61.547 62.300 -0.125 0.000 0.860 210 V CB 1.880 33.755 31.823 0.086 0.000 0.991 210 V HN 0.947 nan 8.190 nan 0.000 0.427 211 H N 1.613 120.475 119.070 -0.346 0.000 2.573 211 H HA 0.946 5.503 4.556 0.001 0.000 0.351 211 H C 0.523 175.540 175.328 -0.519 0.000 1.163 211 H CA 0.503 56.233 56.048 -0.530 0.000 1.205 211 H CB 2.110 31.687 29.762 -0.309 0.000 1.605 211 H HN 1.047 nan 8.280 nan 0.000 0.525 212 G N 0.676 109.166 108.800 -0.518 0.000 2.404 212 G HA2 0.032 3.993 3.960 0.001 0.000 0.253 212 G HA3 0.032 3.993 3.960 0.001 0.000 0.253 212 G C -1.579 173.362 174.900 0.069 0.000 1.253 212 G CA -0.964 44.062 45.100 -0.122 0.000 0.917 212 G HN 0.534 nan 8.290 nan 0.000 0.480 213 N N 0.426 119.297 118.700 0.285 0.000 2.362 213 N HA 0.472 5.213 4.740 0.001 0.000 0.298 213 N C -0.299 175.427 175.510 0.360 0.000 1.048 213 N CA -0.520 52.718 53.050 0.315 0.000 0.858 213 N CB 2.400 40.980 38.487 0.155 0.000 1.218 213 N HN 0.441 nan 8.380 nan 0.000 0.488 214 L N 1.647 122.978 121.223 0.181 0.000 2.499 214 L HA 0.013 4.354 4.340 0.001 0.000 0.273 214 L C 1.162 178.038 176.870 0.011 0.000 1.195 214 L CA -0.055 54.721 54.840 -0.107 0.000 0.882 214 L CB 0.237 42.165 42.059 -0.218 0.000 1.133 214 L HN 0.620 nan 8.230 nan 0.000 0.483 215 S N 1.690 117.414 115.700 0.040 0.000 2.579 215 S HA 0.048 4.519 4.470 0.001 0.000 0.275 215 S C 0.876 175.492 174.600 0.026 0.000 1.345 215 S CA -0.688 57.562 58.200 0.082 0.000 1.031 215 S CB 1.075 64.376 63.200 0.167 0.000 0.892 215 S HN 0.671 nan 8.310 nan 0.000 0.529 216 E N 1.512 121.733 120.200 0.035 0.000 2.118 216 E HA -0.216 4.135 4.350 0.001 0.000 0.195 216 E C 1.915 178.506 176.600 -0.016 0.000 0.992 216 E CA 1.764 58.169 56.400 0.008 0.000 0.804 216 E CB -0.171 29.543 29.700 0.022 0.000 0.741 216 E HN 0.812 nan 8.360 nan 0.000 0.458 217 E N 0.763 120.979 120.200 0.025 0.000 2.031 217 E HA -0.202 4.148 4.350 0.001 0.000 0.193 217 E C 2.190 178.631 176.600 -0.266 0.000 0.994 217 E CA 0.981 57.390 56.400 0.016 0.000 0.800 217 E CB -0.193 29.646 29.700 0.232 0.000 0.752 217 E HN 0.237 nan 8.360 nan 0.000 0.447 218 A N 1.754 124.358 122.820 -0.359 0.000 1.883 218 A HA -0.205 4.116 4.320 0.001 0.000 0.217 218 A C 2.456 179.789 177.584 -0.419 0.000 1.186 218 A CA 2.040 53.616 52.037 -0.769 0.000 0.624 218 A CB -0.910 17.968 19.000 -0.203 0.000 0.822 218 A HN 0.308 nan 8.150 nan 0.000 0.444 219 A N -0.300 122.386 122.820 -0.223 0.000 1.892 219 A HA -0.217 4.104 4.320 0.001 0.000 0.218 219 A C 2.109 179.613 177.584 -0.133 0.000 1.188 219 A CA 2.057 54.008 52.037 -0.142 0.000 0.631 219 A CB -0.461 18.491 19.000 -0.080 0.000 0.822 219 A HN 0.400 nan 8.150 nan 0.000 0.447 220 K N -0.334 119.988 120.400 -0.130 0.000 2.044 220 K HA -0.173 4.148 4.320 0.001 0.000 0.210 220 K C 2.150 178.678 176.600 -0.119 0.000 1.049 220 K CA 1.501 57.729 56.287 -0.098 0.000 0.927 220 K CB -0.545 31.913 32.500 -0.070 0.000 0.713 220 K HN 0.577 nan 8.250 nan 0.000 0.443 221 Q N 0.302 119.983 119.800 -0.198 0.000 2.096 221 Q HA -0.055 4.286 4.340 0.001 0.000 0.204 221 Q C 2.233 178.153 176.000 -0.133 0.000 0.982 221 Q CA 1.359 57.053 55.803 -0.181 0.000 0.850 221 Q CB -0.336 28.206 28.738 -0.327 0.000 0.901 221 Q HN 0.427 nan 8.270 nan 0.000 0.422 222 M N 0.087 119.601 119.600 -0.143 0.000 2.159 222 M HA -0.160 4.321 4.480 0.001 0.000 0.263 222 M C 2.142 178.384 176.300 -0.096 0.000 1.063 222 M CA 1.373 56.605 55.300 -0.112 0.000 1.110 222 M CB -0.269 32.278 32.600 -0.089 0.000 1.374 222 M HN 0.145 nan 8.290 nan 0.000 0.411 223 R N -0.634 119.818 120.500 -0.079 0.000 2.096 223 R HA -0.108 4.232 4.340 0.001 0.000 0.235 223 R C 2.454 178.721 176.300 -0.056 0.000 1.127 223 R CA 1.681 57.745 56.100 -0.059 0.000 0.968 223 R CB -0.734 29.538 30.300 -0.047 0.000 0.861 223 R HN 0.315 nan 8.270 nan 0.000 0.440 224 S N 0.708 116.373 115.700 -0.057 0.000 2.383 224 S HA -0.117 4.354 4.470 0.001 0.000 0.229 224 S C 1.881 176.452 174.600 -0.048 0.000 1.030 224 S CA 1.004 59.177 58.200 -0.045 0.000 1.002 224 S CB -0.052 63.125 63.200 -0.038 0.000 0.829 224 S HN 0.114 nan 8.310 nan 0.000 0.467 225 R N 0.459 120.920 120.500 -0.065 0.000 2.319 225 R HA 0.114 4.455 4.340 0.001 0.000 0.204 225 R C 1.321 177.569 176.300 -0.088 0.000 0.954 225 R CA 0.715 56.770 56.100 -0.075 0.000 1.066 225 R CB -0.856 29.383 30.300 -0.101 0.000 0.991 225 R HN 0.612 nan 8.270 nan 0.000 0.486 226 G N 1.268 110.023 108.800 -0.075 0.000 2.141 226 G HA2 -0.268 3.693 3.960 0.001 0.000 0.242 226 G HA3 -0.268 3.693 3.960 0.001 0.000 0.242 226 G C -0.352 174.501 174.900 -0.078 0.000 0.982 226 G CA 0.158 45.217 45.100 -0.068 0.000 0.662 226 G HN 0.229 nan 8.290 nan 0.000 0.527 227 K N 0.098 120.441 120.400 -0.095 0.000 2.205 227 K HA 0.670 4.990 4.320 0.001 0.000 0.279 227 K C 0.140 176.715 176.600 -0.042 0.000 1.027 227 K CA -0.494 55.740 56.287 -0.088 0.000 0.932 227 K CB 2.147 34.570 32.500 -0.129 0.000 1.032 227 K HN 0.163 nan 8.250 nan 0.000 0.466 228 V N 4.574 124.477 119.914 -0.017 0.000 2.350 228 V HA 0.333 4.454 4.120 0.001 0.000 0.285 228 V C -0.962 175.145 176.094 0.020 0.000 1.014 228 V CA -0.934 61.364 62.300 -0.003 0.000 0.831 228 V CB 0.948 32.769 31.823 -0.004 0.000 1.000 228 V HN 0.457 nan 8.190 nan 0.000 0.433 229 L N 5.186 126.422 121.223 0.021 0.000 2.322 229 L HA 0.577 4.918 4.340 0.001 0.000 0.281 229 L C 0.063 176.949 176.870 0.026 0.000 1.014 229 L CA -0.548 54.314 54.840 0.037 0.000 0.815 229 L CB 1.752 43.836 42.059 0.041 0.000 1.247 229 L HN 0.610 nan 8.230 nan 0.000 0.421 230 K N 1.762 122.180 120.400 0.031 0.000 2.263 230 K HA 0.353 4.674 4.320 0.001 0.000 0.272 230 K C 0.176 176.791 176.600 0.026 0.000 1.033 230 K CA -0.543 55.759 56.287 0.025 0.000 0.884 230 K CB 1.193 33.708 32.500 0.026 0.000 1.107 230 K HN 0.676 nan 8.250 nan 0.000 0.460 231 T N 0.216 114.783 114.554 0.022 0.000 2.940 231 T HA 0.023 4.373 4.350 0.001 0.000 0.309 231 T C 0.096 174.810 174.700 0.022 0.000 1.056 231 T CA -0.507 61.606 62.100 0.022 0.000 1.137 231 T CB 0.817 69.697 68.868 0.019 0.000 0.976 231 T HN 0.475 nan 8.240 nan 0.000 0.547 232 K N 2.694 123.107 120.400 0.023 0.000 2.234 232 K HA 0.272 4.593 4.320 0.001 0.000 0.277 232 K C 0.294 176.906 176.600 0.019 0.000 1.038 232 K CA -0.283 56.016 56.287 0.020 0.000 0.888 232 K CB 0.546 33.057 32.500 0.020 0.000 1.091 232 K HN 0.959 nan 8.250 nan 0.000 0.467 233 D N 2.531 122.941 120.400 0.016 0.000 3.955 233 D HA -0.257 4.383 4.640 0.001 0.000 0.142 233 D C 0.654 176.964 176.300 0.017 0.000 0.877 233 D CA 2.487 56.496 54.000 0.015 0.000 1.100 233 D CB -1.240 39.568 40.800 0.015 0.000 0.533 233 D HN 0.701 nan 8.370 nan 0.000 0.546 234 G N -0.061 108.750 108.800 0.019 0.000 3.159 234 G HA2 0.337 4.297 3.960 0.001 0.000 0.232 234 G HA3 0.337 4.297 3.960 0.001 0.000 0.232 234 G C 0.138 175.052 174.900 0.024 0.000 1.116 234 G CA 0.222 45.334 45.100 0.020 0.000 0.767 234 G HN 0.354 nan 8.290 nan 0.000 0.547 235 K N -0.309 120.108 120.400 0.028 0.000 2.306 235 K HA 0.686 5.007 4.320 0.001 0.000 0.236 235 K C -1.117 175.507 176.600 0.040 0.000 1.013 235 K CA -0.805 55.504 56.287 0.037 0.000 0.857 235 K CB 2.271 34.796 32.500 0.042 0.000 1.214 235 K HN -0.102 nan 8.250 nan 0.000 0.449 236 L N 2.837 124.093 121.223 0.055 0.000 2.457 236 L HA 0.314 4.655 4.340 0.001 0.000 0.252 236 L C -2.490 174.447 176.870 0.111 0.000 1.132 236 L CA -2.076 52.799 54.840 0.060 0.000 0.938 236 L CB 1.310 43.391 42.059 0.037 0.000 1.246 236 L HN 0.230 nan 8.230 nan 0.000 0.476 237 P HA 0.144 nan 4.420 nan 0.000 0.268 237 P C -0.880 176.464 177.300 0.073 0.000 1.204 237 P CA 0.248 63.393 63.100 0.075 0.000 0.768 237 P CB 0.406 32.111 31.700 0.010 0.000 0.842 238 F N 1.491 121.329 119.950 -0.187 0.000 2.643 238 F HA 0.756 5.283 4.527 0.001 0.000 0.314 238 F C -1.755 173.812 175.800 -0.389 0.000 1.096 238 F CA -1.179 56.581 58.000 -0.399 0.000 0.953 238 F CB 1.025 39.730 39.000 -0.491 0.000 1.345 238 F HN 0.431 nan 8.300 nan 0.000 0.468 239 C N 2.830 121.681 119.300 -0.748 0.000 2.535 239 C HA 0.941 5.402 4.460 0.001 0.000 0.319 239 C C -0.858 173.789 174.990 -0.571 0.000 1.171 239 C CA 0.195 58.724 59.018 -0.814 0.000 1.394 239 C CB 0.309 27.661 27.740 -0.648 0.000 1.990 239 C HN 1.304 nan 8.230 nan 0.000 0.466 240 A N 7.200 129.848 122.820 -0.287 0.000 2.386 240 A HA 0.969 5.289 4.320 0.001 0.000 0.311 240 A C -0.719 176.874 177.584 0.014 0.000 1.068 240 A CA -0.500 51.562 52.037 0.042 0.000 0.743 240 A CB 1.281 20.605 19.000 0.539 0.000 1.258 240 A HN 1.413 nan 8.150 nan 0.000 0.429 241 M N 1.171 120.811 119.600 0.067 0.000 2.578 241 M HA 0.895 5.375 4.480 0.001 0.000 0.276 241 M C -0.346 176.029 176.300 0.124 0.000 1.245 241 M CA -0.364 54.976 55.300 0.066 0.000 0.871 241 M CB 2.156 34.770 32.600 0.023 0.000 1.722 241 M HN 1.462 nan 8.290 nan 0.000 0.473 242 G N 0.448 109.309 108.800 0.101 0.000 2.523 242 G HA2 0.532 4.492 3.960 0.001 0.000 0.291 242 G HA3 0.532 4.492 3.960 0.001 0.000 0.291 242 G C -2.473 172.472 174.900 0.076 0.000 1.450 242 G CA -0.627 44.542 45.100 0.114 0.000 0.790 242 G HN 0.871 nan 8.290 nan 0.000 0.496 243 V N -0.146 119.820 119.914 0.086 0.000 2.513 243 V HA 0.870 4.990 4.120 0.001 0.000 0.299 243 V C -0.239 175.816 176.094 -0.065 0.000 1.035 243 V CA -0.213 62.114 62.300 0.045 0.000 0.889 243 V CB 1.734 33.641 31.823 0.140 0.000 0.988 243 V HN 1.195 nan 8.190 nan 0.000 0.440 244 S N 4.180 119.777 115.700 -0.173 0.000 2.548 244 S HA 0.819 5.290 4.470 0.001 0.000 0.286 244 S C -0.995 173.309 174.600 -0.494 0.000 1.098 244 S CA -0.155 57.860 58.200 -0.309 0.000 0.930 244 S CB 1.780 64.915 63.200 -0.109 0.000 1.070 244 S HN 1.266 nan 8.310 nan 0.000 0.480 245 S N 2.509 117.756 115.700 -0.755 0.000 2.535 245 S HA 0.702 5.173 4.470 0.001 0.000 0.272 245 S C -1.959 172.378 174.600 -0.438 0.000 1.149 245 S CA -0.435 57.365 58.200 -0.667 0.000 0.888 245 S CB 1.269 63.798 63.200 -1.117 0.000 1.110 245 S HN 0.673 nan 8.310 nan 0.000 0.463 246 V N 5.035 124.801 119.914 -0.246 0.000 2.638 246 V HA 0.633 4.754 4.120 0.001 0.000 0.306 246 V C -0.877 175.014 176.094 -0.338 0.000 1.052 246 V CA -0.536 61.609 62.300 -0.258 0.000 0.885 246 V CB 1.616 33.330 31.823 -0.182 0.000 0.999 246 V HN 0.845 nan 8.190 nan 0.000 0.424 247 I N 4.300 124.612 120.570 -0.430 0.000 2.447 247 I HA 0.473 4.643 4.170 0.001 0.000 0.287 247 I C -0.876 175.065 176.117 -0.293 0.000 1.023 247 I CA -0.453 60.670 61.300 -0.294 0.000 1.083 247 I CB 1.634 39.501 38.000 -0.221 0.000 1.245 247 I HN 0.569 nan 8.210 nan 0.000 0.434 248 H N 6.057 125.140 119.070 0.022 0.000 2.718 248 H HA 0.350 4.907 4.556 0.001 0.000 0.295 248 H C -2.550 172.866 175.328 0.147 0.000 1.051 248 H CA -2.060 53.992 56.048 0.006 0.000 1.260 248 H CB 1.401 31.101 29.762 -0.104 0.000 1.403 248 H HN 0.190 nan 8.280 nan 0.000 0.488 249 P HA 0.010 nan 4.420 nan 0.000 0.269 249 P C 1.188 178.484 177.300 -0.007 0.000 1.215 249 P CA -0.232 62.951 63.100 0.138 0.000 0.780 249 P CB 1.723 33.465 31.700 0.070 0.000 0.898 250 K N 2.243 122.591 120.400 -0.086 0.000 2.062 250 K HA -0.095 4.225 4.320 0.001 0.000 0.205 250 K C 0.775 177.231 176.600 -0.239 0.000 1.051 250 K CA 0.806 57.014 56.287 -0.132 0.000 0.941 250 K CB -0.153 32.284 32.500 -0.105 0.000 0.719 250 K HN 0.376 nan 8.250 nan 0.000 0.440 251 N N 1.210 119.770 118.700 -0.233 0.000 2.475 251 N HA 0.011 4.752 4.740 0.001 0.000 0.267 251 N C -2.122 173.166 175.510 -0.368 0.000 1.169 251 N CA -1.348 51.492 53.050 -0.350 0.000 0.947 251 N CB 1.448 39.864 38.487 -0.118 0.000 1.061 251 N HN -0.039 nan 8.380 nan 0.000 0.466 252 P HA -0.146 nan 4.420 nan 0.000 0.217 252 P C 0.486 177.573 177.300 -0.355 0.000 1.148 252 P CA 1.414 64.232 63.100 -0.470 0.000 0.834 252 P CB 0.099 31.464 31.700 -0.558 0.000 0.783 253 H N -1.885 117.151 119.070 -0.057 0.000 2.539 253 H HA 0.373 4.930 4.556 0.001 0.000 0.267 253 H C 0.648 175.890 175.328 -0.144 0.000 0.982 253 H CA 0.163 56.170 56.048 -0.069 0.000 1.146 253 H CB -0.022 29.722 29.762 -0.030 0.000 1.382 253 H HN 0.050 nan 8.280 nan 0.000 0.577 254 A N 3.312 126.135 122.820 0.005 0.000 2.249 254 A HA 0.403 4.724 4.320 0.001 0.000 0.314 254 A C -2.308 175.290 177.584 0.023 0.000 1.290 254 A CA -1.503 50.546 52.037 0.021 0.000 0.893 254 A CB 1.010 20.017 19.000 0.011 0.000 1.165 254 A HN -0.050 nan 8.150 nan 0.000 0.530 255 P HA 0.231 nan 4.420 nan 0.000 0.277 255 P C -0.068 177.338 177.300 0.175 0.000 1.240 255 P CA -0.024 63.117 63.100 0.067 0.000 0.798 255 P CB 0.769 32.487 31.700 0.030 0.000 0.979 256 T N 2.322 116.909 114.554 0.055 0.000 2.919 256 T HA 0.356 4.707 4.350 0.001 0.000 0.302 256 T C 0.382 175.004 174.700 -0.131 0.000 1.031 256 T CA 0.249 62.323 62.100 -0.043 0.000 1.127 256 T CB -0.030 68.761 68.868 -0.127 0.000 0.952 256 T HN 0.321 nan 8.240 nan 0.000 0.540 257 I N 2.142 122.528 120.570 -0.307 0.000 2.740 257 I HA 0.459 4.629 4.170 0.001 0.000 0.303 257 I C -0.762 175.225 176.117 -0.217 0.000 1.044 257 I CA -0.881 60.201 61.300 -0.363 0.000 1.064 257 I CB 1.701 39.226 38.000 -0.793 0.000 1.249 257 I HN 0.642 nan 8.210 nan 0.000 0.433 258 H N 6.859 125.832 119.070 -0.162 0.000 2.679 258 H HA 0.510 5.067 4.556 0.001 0.000 0.360 258 H C -2.092 173.241 175.328 0.009 0.000 1.105 258 H CA -0.546 55.428 56.048 -0.124 0.000 1.196 258 H CB 1.925 31.639 29.762 -0.080 0.000 1.636 258 H HN 0.539 nan 8.280 nan 0.000 0.531 259 F N 3.277 122.693 119.950 -0.890 0.000 2.645 259 F HA 0.509 5.036 4.527 0.001 0.000 0.310 259 F C -1.857 173.442 175.800 -0.834 0.000 1.102 259 F CA -0.993 56.520 58.000 -0.812 0.000 0.952 259 F CB 1.797 40.578 39.000 -0.365 0.000 1.326 259 F HN 0.573 nan 8.300 nan 0.000 0.456 260 N N 0.638 118.941 118.700 -0.662 0.000 2.446 260 N HA 0.379 5.120 4.740 0.001 0.000 0.272 260 N C -2.530 172.474 175.510 -0.843 0.000 1.127 260 N CA -0.592 52.135 53.050 -0.540 0.000 0.896 260 N CB 2.160 40.426 38.487 -0.369 0.000 1.658 260 N HN 0.793 nan 8.380 nan 0.000 0.483 261 Y N 0.100 120.409 120.300 0.016 0.000 2.396 261 Y HA 0.521 5.072 4.550 0.001 0.000 0.332 261 Y C -0.092 175.872 175.900 0.107 0.000 1.034 261 Y CA -0.693 57.431 58.100 0.039 0.000 1.057 261 Y CB 2.055 40.559 38.460 0.074 0.000 1.220 261 Y HN 0.707 nan 8.280 nan 0.000 0.440 262 R N 1.145 121.823 120.500 0.297 0.000 2.799 262 R HA 0.790 5.131 4.340 0.001 0.000 0.270 262 R C -2.328 174.197 176.300 0.376 0.000 1.010 262 R CA -1.211 55.054 56.100 0.276 0.000 0.916 262 R CB 2.639 33.041 30.300 0.171 0.000 1.228 262 R HN 0.562 nan 8.270 nan 0.000 0.469 263 Y N 1.315 121.652 120.300 0.061 0.000 2.504 263 Y HA 0.652 5.203 4.550 0.001 0.000 0.344 263 Y C -2.121 173.690 175.900 -0.148 0.000 1.023 263 Y CA -1.735 56.230 58.100 -0.224 0.000 1.020 263 Y CB 2.203 40.427 38.460 -0.393 0.000 1.282 263 Y HN 0.707 nan 8.280 nan 0.000 0.454 264 F N 5.540 124.796 119.950 -1.156 0.000 2.569 264 F HA 0.605 5.133 4.527 0.001 0.000 0.312 264 F C -1.510 173.479 175.800 -1.352 0.000 1.109 264 F CA -0.346 56.976 58.000 -1.129 0.000 0.919 264 F CB 1.627 39.897 39.000 -1.217 0.000 1.211 264 F HN 0.623 nan 8.300 nan 0.000 0.446 265 E N 4.457 123.687 120.200 -1.617 0.000 2.340 265 E HA 0.657 5.007 4.350 0.001 0.000 0.273 265 E C -2.216 173.768 176.600 -1.027 0.000 0.891 265 E CA -1.184 54.605 56.400 -1.018 0.000 0.757 265 E CB 2.623 32.004 29.700 -0.532 0.000 1.231 265 E HN 0.524 nan 8.360 nan 0.000 0.439 266 V N 1.554 121.168 119.914 -0.499 0.000 2.709 266 V HA 0.326 4.447 4.120 0.001 0.000 0.308 266 V C -1.280 174.771 176.094 -0.072 0.000 1.062 266 V CA -0.517 61.636 62.300 -0.246 0.000 0.901 266 V CB 1.903 33.698 31.823 -0.047 0.000 1.003 266 V HN 0.809 nan 8.190 nan 0.000 0.425 267 E N 4.919 125.093 120.200 -0.043 0.000 2.229 267 E HA 0.414 4.764 4.350 0.001 0.000 0.283 267 E C -0.607 176.006 176.600 0.021 0.000 1.030 267 E CA -0.253 56.145 56.400 -0.004 0.000 0.836 267 E CB 1.560 31.253 29.700 -0.011 0.000 1.068 267 E HN 0.713 nan 8.360 nan 0.000 0.401 268 E N 0.865 121.086 120.200 0.035 0.000 2.390 268 E HA 0.536 4.886 4.350 0.001 0.000 0.249 268 E C -0.490 176.129 176.600 0.032 0.000 0.981 268 E CA -1.127 55.297 56.400 0.039 0.000 0.860 268 E CB 0.986 30.717 29.700 0.050 0.000 1.278 268 E HN 0.536 nan 8.360 nan 0.000 0.416 269 A N 1.308 124.146 122.820 0.030 0.000 2.547 269 A HA 0.028 4.348 4.320 0.001 0.000 0.233 269 A C 0.178 177.779 177.584 0.029 0.000 1.067 269 A CA 0.295 52.347 52.037 0.026 0.000 0.763 269 A CB -0.193 18.821 19.000 0.024 0.000 1.007 269 A HN 0.678 nan 8.150 nan 0.000 0.506 270 D N -0.554 119.860 120.400 0.025 0.000 4.488 270 D HA -0.178 4.463 4.640 0.001 0.000 0.303 270 D C 1.055 177.372 176.300 0.028 0.000 2.374 270 D CA 1.691 55.706 54.000 0.026 0.000 1.117 270 D CB -0.785 40.032 40.800 0.029 0.000 1.102 270 D HN 1.079 nan 8.370 nan 0.000 1.284 271 G N 0.395 109.212 108.800 0.029 0.000 3.186 271 G HA2 0.011 3.972 3.960 0.001 0.000 0.214 271 G HA3 0.011 3.972 3.960 0.001 0.000 0.214 271 G C 0.540 175.467 174.900 0.046 0.000 1.222 271 G CA 0.559 45.677 45.100 0.031 0.000 0.921 271 G HN 0.420 nan 8.290 nan 0.000 0.504 272 N N 0.099 118.831 118.700 0.052 0.000 2.529 272 N HA 0.408 5.149 4.740 0.001 0.000 0.278 272 N C -0.266 175.294 175.510 0.083 0.000 1.146 272 N CA -0.393 52.701 53.050 0.074 0.000 0.980 272 N CB 0.749 39.278 38.487 0.070 0.000 1.124 272 N HN 0.046 nan 8.380 nan 0.000 0.458 273 K N 1.841 122.316 120.400 0.126 0.000 2.371 273 K HA 0.266 4.587 4.320 0.001 0.000 0.251 273 K C -1.485 175.243 176.600 0.214 0.000 0.934 273 K CA -0.709 55.666 56.287 0.147 0.000 0.798 273 K CB 1.461 34.058 32.500 0.162 0.000 1.204 273 K HN 0.556 nan 8.250 nan 0.000 0.427 274 Q N 4.344 124.247 119.800 0.172 0.000 2.316 274 Q HA 0.463 4.804 4.340 0.001 0.000 0.264 274 Q C -1.672 174.439 176.000 0.185 0.000 0.987 274 Q CA -0.764 55.145 55.803 0.176 0.000 0.852 274 Q CB 1.051 29.921 28.738 0.220 0.000 1.287 274 Q HN 0.640 nan 8.270 nan 0.000 0.448 275 W N 3.612 125.000 121.300 0.147 0.000 3.118 275 W HA 0.726 5.386 4.660 0.001 0.000 0.328 275 W C -2.179 174.499 176.519 0.265 0.000 1.239 275 W CA -1.063 56.241 57.345 -0.069 0.000 1.176 275 W CB 0.390 29.818 29.460 -0.054 0.000 1.433 275 W HN 0.806 nan 8.180 nan 0.000 0.562 276 W N 0.758 122.226 121.300 0.280 0.000 3.153 276 W HA 0.728 5.389 4.660 0.001 0.000 0.316 276 W C -2.578 174.145 176.519 0.339 0.000 1.255 276 W CA -1.696 55.834 57.345 0.309 0.000 1.192 276 W CB 0.358 29.889 29.460 0.118 0.000 1.400 276 W HN 0.270 nan 8.180 nan 0.000 0.568 277 F N 1.519 121.923 119.950 0.758 0.000 2.523 277 F HA 0.924 5.452 4.527 0.001 0.000 0.329 277 F C 0.890 177.024 175.800 0.556 0.000 1.061 277 F CA -0.612 57.776 58.000 0.647 0.000 0.967 277 F CB 2.451 41.844 39.000 0.656 0.000 1.218 277 F HN 0.725 nan 8.300 nan 0.000 0.480 278 G N -0.524 108.605 108.800 0.548 0.000 2.690 278 G HA2 0.680 4.641 3.960 0.001 0.000 0.291 278 G HA3 0.680 4.641 3.960 0.001 0.000 0.291 278 G C -1.145 173.507 174.900 -0.413 0.000 1.403 278 G CA -0.421 44.687 45.100 0.014 0.000 0.864 278 G HN 1.037 nan 8.290 nan 0.000 0.480 279 G N -1.918 106.051 108.800 -1.387 0.000 2.317 279 G HA2 0.844 4.805 3.960 0.001 0.000 0.293 279 G HA3 0.844 4.805 3.960 0.001 0.000 0.293 279 G C -0.387 173.574 174.900 -1.565 0.000 1.287 279 G CA 0.510 44.805 45.100 -1.342 0.000 0.850 279 G HN 2.252 nan 8.290 nan 0.000 0.515 280 G N -2.316 105.820 108.800 -1.106 0.000 2.316 280 G HA2 0.587 4.548 3.960 0.001 0.000 0.296 280 G HA3 0.587 4.548 3.960 0.001 0.000 0.296 280 G C -1.655 173.071 174.900 -0.289 0.000 1.399 280 G CA 0.521 45.323 45.100 -0.496 0.000 0.833 280 G HN 2.057 nan 8.290 nan 0.000 0.565 281 C N 1.823 121.150 119.300 0.046 0.000 2.832 281 C HA 0.777 5.238 4.460 0.001 0.000 0.383 281 C C -1.748 173.444 174.990 0.338 0.000 1.046 281 C CA -0.337 58.775 59.018 0.158 0.000 1.242 281 C CB 0.313 28.150 27.740 0.161 0.000 1.693 281 C HN 0.999 nan 8.230 nan 0.000 0.497 282 D N 4.573 125.169 120.400 0.327 0.000 2.756 282 D HA 0.502 5.143 4.640 0.001 0.000 0.226 282 D C -1.635 174.648 176.300 -0.029 0.000 1.186 282 D CA -0.509 53.640 54.000 0.249 0.000 0.845 282 D CB 2.111 42.951 40.800 0.066 0.000 1.610 282 D HN 0.428 nan 8.370 nan 0.000 0.465 283 L N 0.445 121.514 121.223 -0.256 0.000 2.329 283 L HA 0.479 4.819 4.340 0.001 0.000 0.279 283 L C -0.549 176.203 176.870 -0.197 0.000 1.014 283 L CA 0.072 54.635 54.840 -0.463 0.000 0.814 283 L CB 2.091 43.539 42.059 -1.018 0.000 1.257 283 L HN 0.520 nan 8.230 nan 0.000 0.424 284 T N 5.595 120.073 114.554 -0.127 0.000 3.155 284 T HA 0.404 4.755 4.350 0.001 0.000 0.384 284 T C -2.648 172.024 174.700 -0.046 0.000 1.351 284 T CA -0.934 61.141 62.100 -0.042 0.000 1.198 284 T CB 0.655 69.565 68.868 0.070 0.000 1.106 284 T HN 0.376 nan 8.240 nan 0.000 0.564 285 P HA 0.290 nan 4.420 nan 0.000 0.277 285 P C 0.699 177.978 177.300 -0.035 0.000 1.240 285 P CA -0.293 62.787 63.100 -0.033 0.000 0.798 285 P CB 1.138 32.825 31.700 -0.020 0.000 0.979 286 T N 0.612 115.132 114.554 -0.057 0.000 2.732 286 T HA -0.032 4.319 4.350 0.001 0.000 0.261 286 T C 0.268 174.912 174.700 -0.094 0.000 1.040 286 T CA 1.786 63.799 62.100 -0.145 0.000 1.145 286 T CB -0.491 68.268 68.868 -0.182 0.000 0.866 286 T HN 0.385 nan 8.240 nan 0.000 0.427 287 Y N -0.397 120.006 120.300 0.172 0.000 2.549 287 Y HA 0.590 5.141 4.550 0.001 0.000 0.339 287 Y C -0.218 175.740 175.900 0.098 0.000 1.053 287 Y CA -1.809 56.395 58.100 0.173 0.000 1.105 287 Y CB 0.759 39.301 38.460 0.137 0.000 1.258 287 Y HN -0.041 nan 8.280 nan 0.000 0.478 288 L N 3.407 124.795 121.223 0.276 0.000 2.410 288 L HA 0.245 4.586 4.340 0.001 0.000 0.273 288 L C -0.327 176.614 176.870 0.118 0.000 1.152 288 L CA 0.150 55.088 54.840 0.163 0.000 0.855 288 L CB 0.003 42.183 42.059 0.202 0.000 1.129 288 L HN 0.677 nan 8.230 nan 0.000 0.463 289 N N 3.732 122.453 118.700 0.034 0.000 2.448 289 N HA 0.146 4.887 4.740 0.001 0.000 0.279 289 N C 0.362 175.868 175.510 -0.006 0.000 1.025 289 N CA -0.349 52.716 53.050 0.024 0.000 0.898 289 N CB 1.625 40.100 38.487 -0.020 0.000 1.303 289 N HN 0.863 nan 8.380 nan 0.000 0.495 290 Q N 2.283 122.125 119.800 0.071 0.000 2.119 290 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 290 Q C 0.656 176.716 176.000 0.100 0.000 0.972 290 Q CA 1.215 57.089 55.803 0.117 0.000 0.847 290 Q CB -0.019 28.893 28.738 0.290 0.000 0.903 290 Q HN 0.615 nan 8.270 nan 0.000 0.433 291 E N 1.118 121.388 120.200 0.116 0.000 2.077 291 E HA -0.192 4.159 4.350 0.001 0.000 0.193 291 E C 1.620 178.305 176.600 0.142 0.000 0.989 291 E CA 1.369 57.849 56.400 0.134 0.000 0.800 291 E CB 0.022 29.794 29.700 0.119 0.000 0.746 291 E HN 0.442 nan 8.360 nan 0.000 0.452 292 D N 0.413 120.879 120.400 0.111 0.000 2.097 292 D HA -0.148 4.493 4.640 0.001 0.000 0.195 292 D C 1.864 178.227 176.300 0.104 0.000 0.989 292 D CA 1.403 55.480 54.000 0.127 0.000 0.827 292 D CB -0.377 40.465 40.800 0.069 0.000 0.966 292 D HN 0.168 nan 8.370 nan 0.000 0.456 293 A N 0.538 123.292 122.820 -0.111 0.000 1.883 293 A HA -0.154 4.167 4.320 0.001 0.000 0.217 293 A C 2.533 180.115 177.584 -0.003 0.000 1.186 293 A CA 1.436 53.273 52.037 -0.334 0.000 0.624 293 A CB -0.825 17.369 19.000 -1.342 0.000 0.822 293 A HN 0.152 nan 8.150 nan 0.000 0.444 294 V N -0.126 119.854 119.914 0.109 0.000 2.295 294 V HA -0.283 3.838 4.120 0.001 0.000 0.246 294 V C 2.541 178.790 176.094 0.259 0.000 1.049 294 V CA 2.179 64.654 62.300 0.293 0.000 1.024 294 V CB -1.015 30.982 31.823 0.291 0.000 0.648 294 V HN 0.805 nan 8.190 nan 0.000 0.447 295 H N -0.744 118.429 119.070 0.172 0.000 2.319 295 H HA -0.250 4.306 4.556 0.001 0.000 0.299 295 H C 2.292 177.730 175.328 0.183 0.000 1.092 295 H CA 2.548 58.688 56.048 0.154 0.000 1.302 295 H CB -0.227 29.617 29.762 0.136 0.000 1.373 295 H HN 0.417 nan 8.280 nan 0.000 0.497 296 F N 1.457 121.465 119.950 0.097 0.000 2.075 296 F HA -0.224 4.303 4.527 0.001 0.000 0.297 296 F C 2.838 178.622 175.800 -0.027 0.000 1.113 296 F CA 1.911 59.932 58.000 0.035 0.000 1.218 296 F CB -0.701 38.341 39.000 0.071 0.000 0.984 296 F HN 0.225 nan 8.300 nan 0.000 0.472 297 H N -0.090 119.050 119.070 0.117 0.000 2.387 297 H HA -0.125 4.432 4.556 0.001 0.000 0.299 297 H C 2.499 177.760 175.328 -0.113 0.000 1.090 297 H CA 1.717 57.819 56.048 0.091 0.000 1.332 297 H CB -0.350 29.643 29.762 0.384 0.000 1.386 297 H HN 0.285 nan 8.280 nan 0.000 0.516 298 R N 0.578 121.087 120.500 0.016 0.000 2.091 298 R HA -0.122 4.218 4.340 0.001 0.000 0.238 298 R C 2.046 178.224 176.300 -0.204 0.000 1.136 298 R CA 1.882 57.919 56.100 -0.105 0.000 0.959 298 R CB -0.100 30.171 30.300 -0.048 0.000 0.856 298 R HN 0.169 nan 8.270 nan 0.000 0.437 299 T N 1.692 116.080 114.554 -0.276 0.000 2.708 299 T HA -0.117 4.234 4.350 0.001 0.000 0.266 299 T C 1.840 176.400 174.700 -0.233 0.000 1.037 299 T CA 1.495 63.429 62.100 -0.277 0.000 1.146 299 T CB -0.143 68.517 68.868 -0.347 0.000 0.865 299 T HN 0.187 nan 8.240 nan 0.000 0.435 300 L N 0.643 121.696 121.223 -0.282 0.000 2.046 300 L HA -0.073 4.267 4.340 0.001 0.000 0.208 300 L C 2.716 179.538 176.870 -0.081 0.000 1.077 300 L CA 1.379 56.126 54.840 -0.157 0.000 0.747 300 L CB -0.515 41.465 42.059 -0.131 0.000 0.896 300 L HN 0.212 nan 8.230 nan 0.000 0.432 301 K N 0.582 120.781 120.400 -0.334 0.000 2.057 301 K HA -0.206 4.115 4.320 0.001 0.000 0.207 301 K C 1.929 178.422 176.600 -0.179 0.000 1.049 301 K CA 1.501 57.472 56.287 -0.526 0.000 0.931 301 K CB 0.037 31.948 32.500 -0.982 0.000 0.714 301 K HN 0.318 nan 8.250 nan 0.000 0.440 302 E N -0.090 120.019 120.200 -0.151 0.000 2.110 302 E HA -0.189 4.161 4.350 0.001 0.000 0.193 302 E C 1.953 178.538 176.600 -0.025 0.000 0.988 302 E CA 1.015 57.367 56.400 -0.081 0.000 0.804 302 E CB -0.097 29.551 29.700 -0.087 0.000 0.745 302 E HN 0.446 nan 8.360 nan 0.000 0.458 303 A N 0.733 123.544 122.820 -0.015 0.000 1.877 303 A HA -0.197 4.124 4.320 0.001 0.000 0.216 303 A C 2.435 180.142 177.584 0.204 0.000 1.186 303 A CA 1.269 53.330 52.037 0.040 0.000 0.620 303 A CB -0.846 18.134 19.000 -0.034 0.000 0.822 303 A HN 0.365 nan 8.150 nan 0.000 0.443 304 C N -0.455 119.003 119.300 0.263 0.000 2.429 304 C HA -0.077 4.383 4.460 0.001 0.000 0.277 304 C C 2.319 177.485 174.990 0.293 0.000 1.262 304 C CA 1.034 60.325 59.018 0.455 0.000 1.733 304 C CB -1.217 26.809 27.740 0.475 0.000 2.010 304 C HN 0.591 nan 8.230 nan 0.000 0.483 305 D N 0.443 120.929 120.400 0.143 0.000 2.218 305 D HA -0.132 4.508 4.640 0.001 0.000 0.204 305 D C 2.217 178.521 176.300 0.007 0.000 0.976 305 D CA 1.046 55.082 54.000 0.059 0.000 0.853 305 D CB -0.506 40.299 40.800 0.009 0.000 0.939 305 D HN 0.609 nan 8.370 nan 0.000 0.481 306 Q N -0.724 119.057 119.800 -0.033 0.000 2.297 306 Q HA -0.151 4.190 4.340 0.001 0.000 0.208 306 Q C 0.986 176.744 176.000 -0.403 0.000 0.981 306 Q CA 1.057 56.722 55.803 -0.230 0.000 0.876 306 Q CB -0.081 28.453 28.738 -0.339 0.000 0.921 306 Q HN 0.548 nan 8.270 nan 0.000 0.446 307 H N -1.610 117.488 119.070 0.047 0.000 2.652 307 H HA 0.386 4.943 4.556 0.001 0.000 0.274 307 H C 0.046 175.349 175.328 -0.042 0.000 1.021 307 H CA 0.285 56.345 56.048 0.019 0.000 1.187 307 H CB 1.385 31.197 29.762 0.083 0.000 1.505 307 H HN 0.211 nan 8.280 nan 0.000 0.530 308 G N 0.376 109.192 108.800 0.027 0.000 2.307 308 G HA2 -0.057 3.904 3.960 0.001 0.000 0.348 308 G HA3 -0.057 3.904 3.960 0.001 0.000 0.348 308 G C -2.419 172.473 174.900 -0.014 0.000 1.603 308 G CA -0.854 44.238 45.100 -0.014 0.000 0.961 308 G HN -0.142 nan 8.290 nan 0.000 0.686 309 P HA 0.110 nan 4.420 nan 0.000 0.236 309 P C 0.341 177.638 177.300 -0.005 0.000 1.177 309 P CA 0.914 64.016 63.100 0.003 0.000 0.773 309 P CB 0.422 32.123 31.700 0.001 0.000 0.878 310 D N -0.787 119.579 120.400 -0.056 0.000 2.360 310 D HA 0.111 4.752 4.640 0.001 0.000 0.210 310 D C 2.015 178.187 176.300 -0.213 0.000 1.047 310 D CA 0.151 54.093 54.000 -0.096 0.000 0.854 310 D CB -0.024 40.717 40.800 -0.098 0.000 0.936 310 D HN 0.202 nan 8.370 nan 0.000 0.514 311 L N -0.181 120.888 121.223 -0.258 0.000 2.005 311 L HA -0.168 4.173 4.340 0.001 0.000 0.207 311 L C 2.436 179.076 176.870 -0.383 0.000 1.072 311 L CA 1.100 55.603 54.840 -0.561 0.000 0.744 311 L CB -0.593 41.224 42.059 -0.403 0.000 0.895 311 L HN 0.029 nan 8.230 nan 0.000 0.433 312 Y N 1.640 121.891 120.300 -0.082 0.000 2.114 312 Y HA -0.158 4.393 4.550 0.001 0.000 0.284 312 Y C -0.462 175.495 175.900 0.096 0.000 1.143 312 Y CA 1.608 59.768 58.100 0.100 0.000 1.135 312 Y CB -1.547 36.997 38.460 0.140 0.000 0.980 312 Y HN 0.096 nan 8.280 nan 0.000 0.499 313 P HA -0.191 nan 4.420 nan 0.000 0.216 313 P C 1.247 178.487 177.300 -0.100 0.000 1.150 313 P CA 2.195 65.233 63.100 -0.103 0.000 0.837 313 P CB -0.158 31.545 31.700 0.006 0.000 0.786 314 K N -0.900 119.421 120.400 -0.133 0.000 2.026 314 K HA -0.120 4.201 4.320 0.001 0.000 0.208 314 K C 1.769 178.520 176.600 0.252 0.000 1.048 314 K CA 1.480 57.738 56.287 -0.048 0.000 0.929 314 K CB -0.410 31.958 32.500 -0.220 0.000 0.713 314 K HN -0.064 nan 8.250 nan 0.000 0.439 315 F N 1.684 121.785 119.950 0.252 0.000 2.367 315 F HA 0.016 4.544 4.527 0.001 0.000 0.298 315 F C 2.274 178.250 175.800 0.294 0.000 1.094 315 F CA 0.591 58.833 58.000 0.404 0.000 1.409 315 F CB -0.627 38.641 39.000 0.446 0.000 1.064 315 F HN 0.033 nan 8.300 nan 0.000 0.528 316 K N 1.518 122.022 120.400 0.172 0.000 2.025 316 K HA -0.199 4.122 4.320 0.001 0.000 0.207 316 K C 2.172 178.899 176.600 0.212 0.000 1.049 316 K CA 1.332 57.661 56.287 0.070 0.000 0.933 316 K CB -0.359 31.885 32.500 -0.426 0.000 0.714 316 K HN 0.234 nan 8.250 nan 0.000 0.438 317 K N -0.618 119.882 120.400 0.167 0.000 2.057 317 K HA -0.178 4.142 4.320 0.001 0.000 0.207 317 K C 2.083 178.855 176.600 0.286 0.000 1.049 317 K CA 1.273 57.663 56.287 0.170 0.000 0.931 317 K CB -0.316 32.239 32.500 0.090 0.000 0.714 317 K HN 0.198 nan 8.250 nan 0.000 0.440 318 W N 1.389 122.802 121.300 0.188 0.000 2.358 318 W HA -0.227 4.433 4.660 0.001 0.000 0.303 318 W C 2.219 178.815 176.519 0.129 0.000 1.208 318 W CA 0.787 58.249 57.345 0.196 0.000 1.274 318 W CB -1.091 28.596 29.460 0.378 0.000 1.138 318 W HN 0.250 nan 8.180 nan 0.000 0.515 319 C N 0.933 120.522 119.300 0.481 0.000 2.429 319 C HA -0.194 4.266 4.460 0.001 0.000 0.277 319 C C 2.413 177.614 174.990 0.352 0.000 1.262 319 C CA 1.836 61.092 59.018 0.398 0.000 1.733 319 C CB -1.346 26.691 27.740 0.495 0.000 2.010 319 C HN 0.195 nan 8.230 nan 0.000 0.483 320 D N 0.691 121.273 120.400 0.303 0.000 2.144 320 D HA -0.102 4.538 4.640 0.001 0.000 0.199 320 D C 1.736 178.125 176.300 0.147 0.000 0.984 320 D CA 1.473 55.610 54.000 0.228 0.000 0.834 320 D CB -0.493 40.414 40.800 0.178 0.000 0.955 320 D HN 0.570 nan 8.370 nan 0.000 0.465 321 D N -0.896 119.579 120.400 0.124 0.000 2.162 321 D HA -0.112 4.528 4.640 0.001 0.000 0.203 321 D C 1.886 178.195 176.300 0.015 0.000 0.967 321 D CA 0.439 54.453 54.000 0.024 0.000 0.840 321 D CB -0.331 40.487 40.800 0.031 0.000 0.972 321 D HN 0.277 nan 8.370 nan 0.000 0.482 322 Y N 0.314 120.512 120.300 -0.171 0.000 2.184 322 Y HA -0.095 4.455 4.550 0.001 0.000 0.290 322 Y C 0.948 176.564 175.900 -0.472 0.000 1.129 322 Y CA 1.138 58.950 58.100 -0.479 0.000 1.144 322 Y CB -0.192 37.535 38.460 -1.222 0.000 0.995 322 Y HN -0.213 nan 8.280 nan 0.000 0.513 323 F N 0.688 120.552 119.950 -0.143 0.000 2.913 323 F HA 0.117 4.645 4.527 0.001 0.000 0.306 323 F C -0.460 175.187 175.800 -0.255 0.000 1.205 323 F CA -0.501 57.190 58.000 -0.515 0.000 1.359 323 F CB -0.965 37.734 39.000 -0.502 0.000 1.260 323 F HN -0.097 nan 8.300 nan 0.000 0.545 324 F N 1.738 121.603 119.950 -0.142 0.000 2.404 324 F HA 0.451 4.979 4.527 0.001 0.000 0.358 324 F C 0.183 175.888 175.800 -0.159 0.000 1.120 324 F CA -1.647 56.277 58.000 -0.126 0.000 1.144 324 F CB 0.344 39.247 39.000 -0.162 0.000 1.133 324 F HN -0.036 nan 8.300 nan 0.000 0.495 325 I N 8.202 128.487 120.570 -0.474 0.000 2.243 325 I HA 0.141 4.312 4.170 0.001 0.000 0.297 325 I C 1.339 176.907 176.117 -0.915 0.000 1.161 325 I CA -0.060 60.992 61.300 -0.414 0.000 1.298 325 I CB 0.335 38.308 38.000 -0.045 0.000 1.475 325 I HN 0.868 nan 8.210 nan 0.000 0.561 326 A N 5.813 127.881 122.820 -1.254 0.000 1.917 326 A HA -0.245 4.076 4.320 0.001 0.000 0.219 326 A C 2.291 179.625 177.584 -0.416 0.000 1.182 326 A CA 1.981 53.347 52.037 -1.119 0.000 0.633 326 A CB -0.764 17.953 19.000 -0.471 0.000 0.819 326 A HN 0.861 nan 8.150 nan 0.000 0.448 327 H N -1.021 117.996 119.070 -0.088 0.000 2.491 327 H HA 0.057 4.614 4.556 0.001 0.000 0.290 327 H C 1.650 176.962 175.328 -0.027 0.000 1.050 327 H CA 1.307 57.356 56.048 0.001 0.000 1.309 327 H CB -0.239 29.561 29.762 0.065 0.000 1.392 327 H HN 0.517 nan 8.280 nan 0.000 0.554 328 R N 0.229 120.333 120.500 -0.660 0.000 2.280 328 R HA 0.108 4.449 4.340 0.001 0.000 0.195 328 R C 1.086 177.255 176.300 -0.217 0.000 0.935 328 R CA 0.421 56.276 56.100 -0.408 0.000 1.033 328 R CB 0.481 30.507 30.300 -0.457 0.000 0.964 328 R HN 0.499 nan 8.270 nan 0.000 0.489 329 G N 2.804 111.440 108.800 -0.274 0.000 2.249 329 G HA2 -0.316 3.644 3.960 0.001 0.000 0.273 329 G HA3 -0.316 3.644 3.960 0.001 0.000 0.273 329 G C -0.261 174.656 174.900 0.028 0.000 1.036 329 G CA 0.846 45.937 45.100 -0.015 0.000 0.824 329 G HN 0.568 nan 8.290 nan 0.000 0.504 330 E N -0.526 119.570 120.200 -0.174 0.000 2.288 330 E HA 0.742 5.093 4.350 0.001 0.000 0.268 330 E C 0.059 176.653 176.600 -0.011 0.000 0.885 330 E CA -1.505 54.877 56.400 -0.031 0.000 0.767 330 E CB 1.676 31.350 29.700 -0.042 0.000 1.220 330 E HN 0.032 nan 8.360 nan 0.000 0.427 331 R N 1.612 122.181 120.500 0.115 0.000 2.615 331 R HA 0.194 4.535 4.340 0.001 0.000 0.270 331 R C 1.069 177.378 176.300 0.016 0.000 1.081 331 R CA -0.382 55.785 56.100 0.112 0.000 1.154 331 R CB 0.146 30.544 30.300 0.163 0.000 1.063 331 R HN 0.806 nan 8.270 nan 0.000 0.519 332 R N -0.040 120.428 120.500 -0.054 0.000 2.081 332 R HA -0.079 4.262 4.340 0.001 0.000 0.235 332 R C 0.868 177.129 176.300 -0.065 0.000 1.131 332 R CA 1.880 57.901 56.100 -0.131 0.000 0.960 332 R CB 0.044 30.117 30.300 -0.379 0.000 0.856 332 R HN 0.772 nan 8.270 nan 0.000 0.436 333 G N -0.773 108.008 108.800 -0.033 0.000 2.933 333 G HA2 0.232 4.193 3.960 0.001 0.000 0.203 333 G HA3 0.232 4.193 3.960 0.001 0.000 0.203 333 G C -0.047 174.911 174.900 0.098 0.000 1.170 333 G CA -0.092 45.016 45.100 0.013 0.000 0.880 333 G HN 0.219 nan 8.290 nan 0.000 0.573 334 I N -1.103 119.538 120.570 0.118 0.000 3.891 334 I HA 0.561 4.732 4.170 0.001 0.000 0.331 334 I C 1.030 177.400 176.117 0.420 0.000 1.406 334 I CA 0.389 61.845 61.300 0.260 0.000 1.139 334 I CB -0.219 37.892 38.000 0.186 0.000 1.056 334 I HN 1.197 nan 8.210 nan 0.000 0.399 335 G N 1.282 110.270 108.800 0.313 0.000 2.525 335 G HA2 0.124 4.084 3.960 0.001 0.000 0.248 335 G HA3 0.124 4.084 3.960 0.001 0.000 0.248 335 G C 0.187 175.361 174.900 0.457 0.000 1.238 335 G CA -0.025 45.321 45.100 0.411 0.000 0.926 335 G HN 1.336 nan 8.290 nan 0.000 0.574 336 G N -1.325 107.780 108.800 0.509 0.000 2.272 336 G HA2 0.533 4.493 3.960 0.001 0.000 0.068 336 G HA3 0.533 4.493 3.960 0.001 0.000 0.068 336 G C -0.287 174.844 174.900 0.386 0.000 1.073 336 G CA 0.465 45.751 45.100 0.309 0.000 1.154 336 G HN 2.373 nan 8.290 nan 0.000 0.429 337 I N -2.403 118.387 120.570 0.367 0.000 2.785 337 I HA 0.925 5.095 4.170 0.001 0.000 0.302 337 I C -1.398 174.951 176.117 0.387 0.000 1.069 337 I CA -1.295 60.270 61.300 0.441 0.000 1.045 337 I CB 2.479 40.799 38.000 0.534 0.000 1.236 337 I HN 0.588 nan 8.210 nan 0.000 0.429 338 F N 6.082 126.128 119.950 0.159 0.000 2.588 338 F HA 0.763 5.290 4.527 0.001 0.000 0.314 338 F C -1.804 173.670 175.800 -0.542 0.000 1.134 338 F CA -0.668 57.168 58.000 -0.273 0.000 0.961 338 F CB 1.965 40.758 39.000 -0.345 0.000 1.239 338 F HN 0.597 nan 8.300 nan 0.000 0.448 339 F N 2.779 121.937 119.950 -1.320 0.000 2.631 339 F HA 0.786 5.313 4.527 0.001 0.000 0.308 339 F C -1.896 173.143 175.800 -1.269 0.000 1.097 339 F CA -0.905 56.227 58.000 -1.447 0.000 0.952 339 F CB 1.666 39.800 39.000 -1.443 0.000 1.307 339 F HN 0.427 nan 8.300 nan 0.000 0.450 340 D N 0.157 120.134 120.400 -0.705 0.000 2.602 340 D HA 0.322 4.963 4.640 0.001 0.000 0.236 340 D C -1.060 175.320 176.300 0.134 0.000 1.209 340 D CA -0.077 53.756 54.000 -0.279 0.000 0.831 340 D CB 2.053 42.678 40.800 -0.290 0.000 1.478 340 D HN 0.873 nan 8.370 nan 0.000 0.438 341 D N 0.756 121.216 120.400 0.100 0.000 2.708 341 D HA -0.203 4.438 4.640 0.001 0.000 0.236 341 D C -1.188 175.237 176.300 0.208 0.000 1.146 341 D CA 0.356 54.345 54.000 -0.018 0.000 0.662 341 D CB -0.841 39.868 40.800 -0.151 0.000 1.059 341 D HN 0.250 nan 8.370 nan 0.000 0.428 342 L N 1.718 123.182 121.223 0.402 0.000 2.295 342 L HA 0.378 4.719 4.340 0.001 0.000 0.288 342 L C 0.414 177.548 176.870 0.440 0.000 1.079 342 L CA 0.168 55.252 54.840 0.406 0.000 0.830 342 L CB 1.015 43.335 42.059 0.434 0.000 1.200 342 L HN 0.179 nan 8.230 nan 0.000 0.438 343 D N 1.025 121.534 120.400 0.182 0.000 2.636 343 D HA 0.197 4.838 4.640 0.001 0.000 0.270 343 D C -0.550 175.681 176.300 -0.114 0.000 1.430 343 D CA 0.068 53.929 54.000 -0.231 0.000 0.796 343 D CB 0.068 40.618 40.800 -0.418 0.000 1.117 343 D HN 0.339 nan 8.370 nan 0.000 0.480 344 S N -0.826 114.978 115.700 0.172 0.000 2.550 344 S HA 0.601 5.072 4.470 0.001 0.000 0.270 344 S C -2.393 172.331 174.600 0.207 0.000 1.145 344 S CA -0.876 57.444 58.200 0.200 0.000 0.852 344 S CB 2.262 65.525 63.200 0.105 0.000 1.119 344 S HN -0.154 nan 8.310 nan 0.000 0.465 345 P HA 0.156 nan 4.420 nan 0.000 0.226 345 P C 0.353 177.807 177.300 0.257 0.000 1.161 345 P CA 0.557 63.765 63.100 0.179 0.000 0.804 345 P CB 0.025 31.796 31.700 0.119 0.000 0.829 346 S N -2.412 113.483 115.700 0.324 0.000 2.565 346 S HA 0.358 4.829 4.470 0.001 0.000 0.269 346 S C 0.639 175.429 174.600 0.317 0.000 1.153 346 S CA -0.849 57.556 58.200 0.343 0.000 0.835 346 S CB 2.224 65.534 63.200 0.182 0.000 1.122 346 S HN -0.176 nan 8.310 nan 0.000 0.462 347 K N 0.346 120.765 120.400 0.033 0.000 2.057 347 K HA -0.131 4.189 4.320 0.001 0.000 0.207 347 K C 1.869 178.410 176.600 -0.098 0.000 1.049 347 K CA 1.937 57.955 56.287 -0.449 0.000 0.931 347 K CB -0.317 31.665 32.500 -0.863 0.000 0.714 347 K HN 0.701 nan 8.250 nan 0.000 0.440 348 E N 1.173 121.346 120.200 -0.045 0.000 2.072 348 E HA -0.181 4.170 4.350 0.001 0.000 0.191 348 E C 1.512 178.168 176.600 0.094 0.000 0.985 348 E CA 1.673 58.089 56.400 0.025 0.000 0.801 348 E CB 0.052 29.757 29.700 0.009 0.000 0.750 348 E HN 0.335 nan 8.360 nan 0.000 0.452 349 E N -0.560 119.693 120.200 0.089 0.000 2.072 349 E HA -0.126 4.225 4.350 0.001 0.000 0.191 349 E C 2.107 178.731 176.600 0.040 0.000 0.985 349 E CA 1.319 57.777 56.400 0.097 0.000 0.801 349 E CB 0.075 29.843 29.700 0.113 0.000 0.750 349 E HN 0.151 nan 8.360 nan 0.000 0.452 350 V N 1.008 120.942 119.914 0.032 0.000 2.358 350 V HA -0.226 3.894 4.120 0.001 0.000 0.246 350 V C 1.983 177.816 176.094 -0.435 0.000 1.047 350 V CA 1.579 63.819 62.300 -0.101 0.000 1.035 350 V CB -0.516 31.356 31.823 0.081 0.000 0.658 350 V HN 0.248 nan 8.190 nan 0.000 0.452 351 F N 1.543 121.134 119.950 -0.599 0.000 2.091 351 F HA -0.209 4.319 4.527 0.001 0.000 0.299 351 F C 2.633 178.236 175.800 -0.329 0.000 1.103 351 F CA 1.782 59.462 58.000 -0.534 0.000 1.228 351 F CB -0.293 38.563 39.000 -0.240 0.000 0.984 351 F HN -0.046 nan 8.300 nan 0.000 0.477 352 R N -0.346 120.003 120.500 -0.252 0.000 2.096 352 R HA -0.205 4.136 4.340 0.001 0.000 0.235 352 R C 2.261 178.250 176.300 -0.517 0.000 1.127 352 R CA 1.648 57.576 56.100 -0.286 0.000 0.968 352 R CB -1.552 28.784 30.300 0.061 0.000 0.861 352 R HN 0.463 nan 8.270 nan 0.000 0.440 353 F N 1.410 120.848 119.950 -0.855 0.000 2.102 353 F HA -0.184 4.344 4.527 0.001 0.000 0.298 353 F C 2.141 177.525 175.800 -0.694 0.000 1.105 353 F CA 1.195 58.502 58.000 -1.156 0.000 1.239 353 F CB -0.506 38.014 39.000 -0.800 0.000 0.991 353 F HN -0.293 nan 8.300 nan 0.000 0.474 354 V N 0.887 120.268 119.914 -0.888 0.000 2.343 354 V HA -0.340 3.781 4.120 0.001 0.000 0.247 354 V C 2.505 178.086 176.094 -0.855 0.000 1.051 354 V CA 2.259 64.064 62.300 -0.825 0.000 1.036 354 V CB -0.961 30.598 31.823 -0.441 0.000 0.654 354 V HN 0.534 nan 8.190 nan 0.000 0.451 355 Q N -0.067 119.217 119.800 -0.859 0.000 2.061 355 Q HA -0.216 4.124 4.340 0.001 0.000 0.204 355 Q C 2.381 178.068 176.000 -0.523 0.000 0.984 355 Q CA 2.274 57.647 55.803 -0.716 0.000 0.846 355 Q CB -0.153 28.101 28.738 -0.807 0.000 0.902 355 Q HN 0.633 nan 8.270 nan 0.000 0.421 356 S N -0.226 115.198 115.700 -0.460 0.000 2.370 356 S HA -0.182 4.289 4.470 0.001 0.000 0.226 356 S C 2.046 176.417 174.600 -0.380 0.000 1.033 356 S CA 1.226 59.254 58.200 -0.287 0.000 1.011 356 S CB -0.427 62.754 63.200 -0.032 0.000 0.852 356 S HN 0.526 nan 8.310 nan 0.000 0.457 357 C N 1.595 120.529 119.300 -0.611 0.000 2.453 357 C HA 0.040 4.501 4.460 0.001 0.000 0.277 357 C C 3.079 177.675 174.990 -0.657 0.000 1.262 357 C CA 0.436 59.102 59.018 -0.587 0.000 1.718 357 C CB -1.529 25.794 27.740 -0.695 0.000 2.031 357 C HN 0.679 nan 8.230 nan 0.000 0.480 358 A N 0.601 122.872 122.820 -0.915 0.000 1.933 358 A HA -0.194 4.127 4.320 0.001 0.000 0.218 358 A C 2.171 179.516 177.584 -0.399 0.000 1.175 358 A CA 1.420 53.041 52.037 -0.694 0.000 0.628 358 A CB -0.522 18.134 19.000 -0.573 0.000 0.814 358 A HN 0.680 nan 8.150 nan 0.000 0.444 359 R N -0.605 119.694 120.500 -0.334 0.000 2.235 359 R HA 0.058 4.399 4.340 0.001 0.000 0.213 359 R C 2.008 178.201 176.300 -0.179 0.000 1.059 359 R CA 0.773 56.745 56.100 -0.214 0.000 0.997 359 R CB -0.273 29.925 30.300 -0.171 0.000 0.884 359 R HN 0.498 nan 8.270 nan 0.000 0.462 360 A N 0.384 123.080 122.820 -0.207 0.000 2.169 360 A HA 0.027 4.348 4.320 0.001 0.000 0.212 360 A C 2.074 179.572 177.584 -0.143 0.000 1.153 360 A CA 0.344 52.285 52.037 -0.159 0.000 0.756 360 A CB 0.024 18.923 19.000 -0.169 0.000 0.813 360 A HN 0.060 nan 8.150 nan 0.000 0.471 361 V N -0.456 119.332 119.914 -0.211 0.000 2.237 361 V HA -0.250 3.871 4.120 0.001 0.000 0.245 361 V C 2.549 178.621 176.094 -0.037 0.000 1.046 361 V CA 2.231 64.397 62.300 -0.224 0.000 1.007 361 V CB -0.894 30.551 31.823 -0.629 0.000 0.638 361 V HN 0.365 nan 8.190 nan 0.000 0.445 362 V N 0.971 120.860 119.914 -0.042 0.000 2.255 362 V HA -0.154 3.967 4.120 0.001 0.000 0.247 362 V C 0.197 176.361 176.094 0.117 0.000 1.051 362 V CA 2.710 65.049 62.300 0.066 0.000 1.018 362 V CB -1.887 29.955 31.823 0.032 0.000 0.641 362 V HN 0.540 nan 8.190 nan 0.000 0.445 363 P HA -0.113 nan 4.420 nan 0.000 0.220 363 P C 1.907 179.345 177.300 0.230 0.000 1.148 363 P CA 1.932 65.104 63.100 0.121 0.000 0.803 363 P CB -0.223 31.509 31.700 0.052 0.000 0.782 364 S N -2.608 113.194 115.700 0.170 0.000 2.453 364 S HA -0.144 4.326 4.470 0.001 0.000 0.231 364 S C 1.897 176.836 174.600 0.564 0.000 1.005 364 S CA 0.609 58.953 58.200 0.239 0.000 0.949 364 S CB -0.916 62.297 63.200 0.022 0.000 0.774 364 S HN 0.131 nan 8.310 nan 0.000 0.510 365 Y N 0.239 120.716 120.300 0.295 0.000 2.784 365 Y HA 0.413 4.964 4.550 0.001 0.000 0.267 365 Y C 1.763 177.773 175.900 0.184 0.000 1.117 365 Y CA -0.339 57.917 58.100 0.259 0.000 1.231 365 Y CB -0.083 38.509 38.460 0.219 0.000 1.441 365 Y HN 0.062 nan 8.280 nan 0.000 0.469 366 I N 2.157 122.779 120.570 0.086 0.000 2.208 366 I HA -0.168 4.003 4.170 0.001 0.000 0.245 366 I C -0.713 175.355 176.117 -0.081 0.000 1.097 366 I CA 1.403 62.690 61.300 -0.022 0.000 1.363 366 I CB -2.377 35.684 38.000 0.102 0.000 1.051 366 I HN 0.200 nan 8.210 nan 0.000 0.413 367 P HA -0.131 nan 4.420 nan 0.000 0.218 367 P C 2.159 179.350 177.300 -0.182 0.000 1.148 367 P CA 1.246 64.270 63.100 -0.128 0.000 0.822 367 P CB -0.021 31.566 31.700 -0.188 0.000 0.784 368 L N -1.709 119.413 121.223 -0.169 0.000 2.072 368 L HA -0.103 4.237 4.340 0.001 0.000 0.205 368 L C 2.321 179.145 176.870 -0.076 0.000 1.079 368 L CA 1.158 55.948 54.840 -0.083 0.000 0.752 368 L CB -1.126 40.926 42.059 -0.012 0.000 0.906 368 L HN -0.130 nan 8.230 nan 0.000 0.436 369 V N 0.077 119.855 119.914 -0.228 0.000 2.307 369 V HA -0.248 3.873 4.120 0.001 0.000 0.245 369 V C 2.481 178.510 176.094 -0.108 0.000 1.045 369 V CA 1.659 63.860 62.300 -0.165 0.000 1.024 369 V CB -0.525 31.188 31.823 -0.185 0.000 0.651 369 V HN 0.393 nan 8.190 nan 0.000 0.449 370 K N 0.192 120.526 120.400 -0.109 0.000 2.103 370 K HA -0.245 4.076 4.320 0.001 0.000 0.207 370 K C 2.258 178.781 176.600 -0.129 0.000 1.048 370 K CA 1.693 57.924 56.287 -0.093 0.000 0.930 370 K CB -0.207 32.250 32.500 -0.072 0.000 0.716 370 K HN 0.357 nan 8.250 nan 0.000 0.444 371 K N 0.044 120.321 120.400 -0.205 0.000 2.148 371 K HA -0.139 4.182 4.320 0.001 0.000 0.204 371 K C 1.388 177.746 176.600 -0.403 0.000 1.050 371 K CA 1.252 57.327 56.287 -0.354 0.000 0.942 371 K CB 0.178 32.356 32.500 -0.536 0.000 0.724 371 K HN 0.265 nan 8.250 nan 0.000 0.446 372 H N -1.340 117.703 119.070 -0.046 0.000 2.827 372 H HA 0.068 4.625 4.556 0.001 0.000 0.269 372 H C 2.081 177.413 175.328 0.006 0.000 1.031 372 H CA 0.583 56.628 56.048 -0.006 0.000 1.202 372 H CB 0.133 29.908 29.762 0.021 0.000 1.511 372 H HN 0.427 nan 8.280 nan 0.000 0.517 373 C N 1.093 120.420 119.300 0.046 0.000 2.419 373 C HA -0.053 4.408 4.460 0.001 0.000 0.283 373 C C 1.380 176.390 174.990 0.034 0.000 1.373 373 C CA 0.766 59.779 59.018 -0.009 0.000 1.781 373 C CB -0.649 27.026 27.740 -0.109 0.000 1.886 373 C HN 0.428 nan 8.230 nan 0.000 0.520 374 D N -0.642 119.786 120.400 0.047 0.000 2.501 374 D HA 0.168 4.809 4.640 0.001 0.000 0.226 374 D C -0.709 175.653 176.300 0.103 0.000 1.198 374 D CA -0.430 53.610 54.000 0.066 0.000 0.830 374 D CB -0.810 40.002 40.800 0.021 0.000 1.014 374 D HN 0.307 nan 8.370 nan 0.000 0.496 375 D N 1.166 121.664 120.400 0.164 0.000 2.424 375 D HA 0.084 4.724 4.640 0.001 0.000 0.244 375 D C 0.655 177.125 176.300 0.282 0.000 1.134 375 D CA 0.083 54.195 54.000 0.186 0.000 0.881 375 D CB 1.158 42.087 40.800 0.215 0.000 1.191 375 D HN 0.203 nan 8.370 nan 0.000 0.445 376 S N 1.506 117.304 115.700 0.163 0.000 2.572 376 S HA 0.465 4.936 4.470 0.001 0.000 0.279 376 S C -0.219 174.578 174.600 0.328 0.000 1.341 376 S CA -0.477 57.799 58.200 0.127 0.000 1.043 376 S CB 0.061 63.269 63.200 0.012 0.000 0.887 376 S HN 0.400 nan 8.310 nan 0.000 0.516 377 F N -1.304 118.732 119.950 0.143 0.000 2.631 377 F HA 0.733 5.260 4.527 0.001 0.000 0.308 377 F C -0.198 175.657 175.800 0.092 0.000 1.097 377 F CA -0.923 57.181 58.000 0.174 0.000 0.952 377 F CB 0.994 40.066 39.000 0.120 0.000 1.307 377 F HN 0.730 nan 8.300 nan 0.000 0.450 378 T N -1.300 113.394 114.554 0.234 0.000 2.899 378 T HA 0.425 4.776 4.350 0.001 0.000 0.284 378 T C -2.223 172.607 174.700 0.217 0.000 1.004 378 T CA -1.966 60.206 62.100 0.120 0.000 1.043 378 T CB 1.503 70.433 68.868 0.104 0.000 1.013 378 T HN 0.455 nan 8.240 nan 0.000 0.518 379 P HA -0.128 nan 4.420 nan 0.000 0.217 379 P C 1.410 178.808 177.300 0.164 0.000 1.148 379 P CA 1.168 64.358 63.100 0.149 0.000 0.828 379 P CB 0.009 31.758 31.700 0.081 0.000 0.783 380 Q N -0.412 119.481 119.800 0.156 0.000 2.079 380 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 380 Q C 2.081 178.231 176.000 0.251 0.000 0.974 380 Q CA 1.310 57.217 55.803 0.174 0.000 0.840 380 Q CB -0.688 28.133 28.738 0.139 0.000 0.898 380 Q HN 0.399 nan 8.270 nan 0.000 0.430 381 E N 0.423 120.792 120.200 0.281 0.000 2.110 381 E HA -0.202 4.149 4.350 0.001 0.000 0.193 381 E C 1.783 178.521 176.600 0.231 0.000 0.988 381 E CA 0.964 57.589 56.400 0.375 0.000 0.804 381 E CB 0.016 29.920 29.700 0.340 0.000 0.745 381 E HN 0.059 nan 8.360 nan 0.000 0.458 382 K N 1.026 121.541 120.400 0.192 0.000 2.057 382 K HA -0.140 4.180 4.320 0.001 0.000 0.206 382 K C 1.899 178.510 176.600 0.018 0.000 1.050 382 K CA 0.723 57.038 56.287 0.046 0.000 0.935 382 K CB -0.310 32.284 32.500 0.157 0.000 0.715 382 K HN -0.003 nan 8.250 nan 0.000 0.439 383 L N 0.360 121.634 121.223 0.085 0.000 2.046 383 L HA -0.129 4.212 4.340 0.001 0.000 0.208 383 L C 2.114 179.007 176.870 0.039 0.000 1.077 383 L CA 1.651 56.521 54.840 0.049 0.000 0.747 383 L CB -0.594 41.523 42.059 0.097 0.000 0.896 383 L HN 0.450 nan 8.230 nan 0.000 0.432 384 W N 0.046 121.300 121.300 -0.077 0.000 2.358 384 W HA -0.266 4.394 4.660 0.001 0.000 0.303 384 W C 2.384 178.748 176.519 -0.258 0.000 1.208 384 W CA 1.759 59.005 57.345 -0.165 0.000 1.274 384 W CB -0.171 29.179 29.460 -0.183 0.000 1.138 384 W HN 0.375 nan 8.180 nan 0.000 0.515 385 Q N 0.136 119.811 119.800 -0.208 0.000 2.077 385 Q HA -0.291 4.050 4.340 0.001 0.000 0.206 385 Q C 2.188 177.965 176.000 -0.372 0.000 0.989 385 Q CA 1.924 57.533 55.803 -0.323 0.000 0.853 385 Q CB -0.329 28.256 28.738 -0.256 0.000 0.907 385 Q HN 0.231 nan 8.270 nan 0.000 0.418 386 Q N 0.173 119.786 119.800 -0.312 0.000 2.124 386 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 386 Q C 2.257 177.973 176.000 -0.474 0.000 0.977 386 Q CA 1.060 56.650 55.803 -0.355 0.000 0.850 386 Q CB -0.257 28.319 28.738 -0.271 0.000 0.901 386 Q HN 0.472 nan 8.270 nan 0.000 0.429 387 L N 0.245 121.172 121.223 -0.493 0.000 2.056 387 L HA -0.146 4.195 4.340 0.001 0.000 0.207 387 L C 2.491 178.987 176.870 -0.623 0.000 1.078 387 L CA 0.897 55.391 54.840 -0.577 0.000 0.749 387 L CB -0.342 41.358 42.059 -0.598 0.000 0.901 387 L HN 0.110 nan 8.230 nan 0.000 0.433 388 R N 0.045 120.117 120.500 -0.712 0.000 2.115 388 R HA -0.062 4.279 4.340 0.001 0.000 0.230 388 R C 2.294 178.402 176.300 -0.321 0.000 1.111 388 R CA 0.877 56.652 56.100 -0.542 0.000 0.976 388 R CB -0.471 29.490 30.300 -0.566 0.000 0.870 388 R HN 0.353 nan 8.270 nan 0.000 0.445 389 R N -0.263 120.024 120.500 -0.355 0.000 2.092 389 R HA -0.020 4.320 4.340 0.001 0.000 0.231 389 R C 2.258 178.393 176.300 -0.274 0.000 1.119 389 R CA 1.259 57.182 56.100 -0.295 0.000 0.970 389 R CB -0.810 29.258 30.300 -0.388 0.000 0.864 389 R HN 0.321 nan 8.270 nan 0.000 0.440 390 G N 1.433 109.933 108.800 -0.500 0.000 2.422 390 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 390 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 390 G C 1.566 176.460 174.900 -0.010 0.000 1.146 390 G CA 0.150 44.880 45.100 -0.616 0.000 0.769 390 G HN 0.168 nan 8.290 nan 0.000 0.547 391 R N -0.563 119.892 120.500 -0.076 0.000 2.081 391 R HA -0.092 4.249 4.340 0.001 0.000 0.235 391 R C 2.164 178.533 176.300 0.116 0.000 1.131 391 R CA 1.179 57.303 56.100 0.039 0.000 0.960 391 R CB -1.081 29.181 30.300 -0.062 0.000 0.856 391 R HN 0.549 nan 8.270 nan 0.000 0.436 392 Y N 1.317 121.611 120.300 -0.010 0.000 2.114 392 Y HA -0.280 4.271 4.550 0.001 0.000 0.282 392 Y C 2.377 178.359 175.900 0.136 0.000 1.165 392 Y CA 1.717 59.843 58.100 0.043 0.000 1.148 392 Y CB -0.191 38.277 38.460 0.013 0.000 0.972 392 Y HN -0.230 nan 8.280 nan 0.000 0.504 393 V N 0.295 120.402 119.914 0.321 0.000 2.343 393 V HA -0.302 3.819 4.120 0.001 0.000 0.247 393 V C 2.238 178.462 176.094 0.216 0.000 1.051 393 V CA 2.247 64.725 62.300 0.296 0.000 1.036 393 V CB -0.654 31.391 31.823 0.369 0.000 0.654 393 V HN 0.445 nan 8.190 nan 0.000 0.451 394 E N -0.517 119.833 120.200 0.249 0.000 2.153 394 E HA -0.263 4.088 4.350 0.001 0.000 0.194 394 E C 2.010 178.679 176.600 0.115 0.000 0.988 394 E CA 1.238 57.732 56.400 0.158 0.000 0.811 394 E CB -0.156 29.678 29.700 0.222 0.000 0.746 394 E HN 0.602 nan 8.360 nan 0.000 0.466 395 F N 1.800 121.772 119.950 0.035 0.000 2.161 395 F HA -0.221 4.306 4.527 0.001 0.000 0.300 395 F C 1.850 177.671 175.800 0.036 0.000 1.089 395 F CA 1.503 59.542 58.000 0.066 0.000 1.282 395 F CB -0.145 38.836 39.000 -0.033 0.000 1.010 395 F HN 0.034 nan 8.300 nan 0.000 0.485 396 N N 0.634 119.290 118.700 -0.074 0.000 2.135 396 N HA -0.124 4.617 4.740 0.001 0.000 0.186 396 N C 2.138 177.528 175.510 -0.199 0.000 1.027 396 N CA 1.468 54.428 53.050 -0.150 0.000 0.849 396 N CB -0.620 37.864 38.487 -0.005 0.000 1.002 396 N HN 0.341 nan 8.380 nan 0.000 0.425 397 L N 0.673 121.808 121.223 -0.147 0.000 2.043 397 L HA -0.170 4.171 4.340 0.001 0.000 0.212 397 L C 1.771 178.461 176.870 -0.301 0.000 1.075 397 L CA 1.022 55.747 54.840 -0.192 0.000 0.752 397 L CB -0.100 41.855 42.059 -0.174 0.000 0.891 397 L HN 0.189 nan 8.230 nan 0.000 0.432 398 L N -2.878 118.083 121.223 -0.437 0.000 2.575 398 L HA 0.025 4.365 4.340 0.001 0.000 0.228 398 L C 1.319 177.621 176.870 -0.947 0.000 1.075 398 L CA 1.197 55.586 54.840 -0.752 0.000 0.867 398 L CB -0.455 40.984 42.059 -1.034 0.000 1.097 398 L HN 0.259 nan 8.230 nan 0.000 0.485 399 Y N -1.981 118.076 120.300 -0.405 0.000 2.499 399 Y HA 0.240 4.791 4.550 0.001 0.000 0.253 399 Y C 0.098 175.652 175.900 -0.576 0.000 1.105 399 Y CA -0.512 57.277 58.100 -0.517 0.000 1.240 399 Y CB 1.286 39.337 38.460 -0.681 0.000 1.289 399 Y HN -0.026 nan 8.280 nan 0.000 0.534 400 D N 0.435 120.582 120.400 -0.421 0.000 2.978 400 D HA 0.136 4.777 4.640 0.001 0.000 0.268 400 D C 0.582 176.780 176.300 -0.171 0.000 1.252 400 D CA -0.237 53.592 54.000 -0.284 0.000 0.771 400 D CB 0.327 40.927 40.800 -0.333 0.000 1.361 400 D HN 0.315 nan 8.370 nan 0.000 0.558 401 R N 1.006 121.417 120.500 -0.148 0.000 2.276 401 R HA 0.463 4.803 4.340 0.001 0.000 0.196 401 R C 0.788 177.035 176.300 -0.089 0.000 0.961 401 R CA 0.501 56.528 56.100 -0.121 0.000 1.024 401 R CB 0.523 30.746 30.300 -0.128 0.000 0.940 401 R HN 0.193 nan 8.270 nan 0.000 0.480 402 G N -0.260 108.493 108.800 -0.079 0.000 2.542 402 G HA2 0.106 4.066 3.960 0.001 0.000 0.391 402 G HA3 0.106 4.066 3.960 0.001 0.000 0.391 402 G C -1.299 173.545 174.900 -0.093 0.000 1.551 402 G CA -0.284 44.769 45.100 -0.079 0.000 0.946 402 G HN 0.152 nan 8.290 nan 0.000 0.662 403 T N 0.665 115.153 114.554 -0.109 0.000 2.921 403 T HA 0.573 4.923 4.350 0.001 0.000 0.297 403 T C 1.183 175.709 174.700 -0.289 0.000 1.013 403 T CA -0.286 61.714 62.100 -0.167 0.000 0.990 403 T CB 1.603 70.427 68.868 -0.074 0.000 1.023 403 T HN 0.695 nan 8.240 nan 0.000 0.447 404 K N 3.244 123.323 120.400 -0.536 0.000 2.280 404 K HA 0.126 4.446 4.320 0.001 0.000 0.202 404 K C 0.686 176.884 176.600 -0.670 0.000 1.047 404 K CA 1.557 57.455 56.287 -0.648 0.000 0.942 404 K CB -0.340 31.649 32.500 -0.852 0.000 0.739 404 K HN 0.716 nan 8.250 nan 0.000 0.457 405 F N -1.428 118.389 119.950 -0.221 0.000 2.639 405 F HA 0.322 4.850 4.527 0.001 0.000 0.300 405 F C 1.769 177.103 175.800 -0.776 0.000 1.109 405 F CA -0.230 57.420 58.000 -0.582 0.000 1.335 405 F CB 0.182 38.907 39.000 -0.458 0.000 1.014 405 F HN 0.020 nan 8.300 nan 0.000 0.537 406 G N 0.681 109.302 108.800 -0.298 0.000 2.470 406 G HA2 -0.189 3.772 3.960 0.001 0.000 0.220 406 G HA3 -0.189 3.772 3.960 0.001 0.000 0.220 406 G C 1.590 176.393 174.900 -0.161 0.000 1.121 406 G CA 0.281 45.271 45.100 -0.182 0.000 0.766 406 G HN 0.427 nan 8.290 nan 0.000 0.553 407 L N 0.171 121.285 121.223 -0.181 0.000 2.456 407 L HA 0.138 4.479 4.340 0.001 0.000 0.224 407 L C 1.290 178.250 176.870 0.150 0.000 1.148 407 L CA 0.879 55.738 54.840 0.032 0.000 0.825 407 L CB -0.045 42.129 42.059 0.192 0.000 0.937 407 L HN 0.511 nan 8.230 nan 0.000 0.450 408 F N -3.457 116.587 119.950 0.156 0.000 2.837 408 F HA 0.422 4.950 4.527 0.001 0.000 0.328 408 F C -0.047 175.871 175.800 0.197 0.000 1.173 408 F CA -0.629 57.463 58.000 0.153 0.000 1.160 408 F CB -0.157 38.826 39.000 -0.028 0.000 1.115 408 F HN -0.289 nan 8.300 nan 0.000 0.512 409 T N 0.386 114.966 114.554 0.043 0.000 2.821 409 T HA 0.492 4.842 4.350 0.001 0.000 0.306 409 T C -3.107 171.607 174.700 0.024 0.000 1.313 409 T CA -1.799 60.330 62.100 0.049 0.000 1.012 409 T CB 1.831 70.703 68.868 0.006 0.000 1.298 409 T HN -0.208 nan 8.240 nan 0.000 0.502 410 P HA 0.502 nan 4.420 nan 0.000 0.269 410 P C -0.217 177.176 177.300 0.156 0.000 1.209 410 P CA 0.870 64.048 63.100 0.131 0.000 0.776 410 P CB 0.375 32.231 31.700 0.260 0.000 0.876 411 G N 0.799 109.722 108.800 0.204 0.000 2.885 411 G HA2 0.050 4.011 3.960 0.001 0.000 0.685 411 G HA3 0.050 4.011 3.960 0.001 0.000 0.685 411 G C -0.783 174.163 174.900 0.077 0.000 1.216 411 G CA -0.866 44.315 45.100 0.136 0.000 0.790 411 G HN 0.405 nan 8.290 nan 0.000 0.631 412 S N 1.615 117.356 115.700 0.068 0.000 2.554 412 S HA 0.613 5.083 4.470 0.001 0.000 0.278 412 S C 0.922 175.514 174.600 -0.013 0.000 1.242 412 S CA -0.755 57.471 58.200 0.043 0.000 1.051 412 S CB 1.125 64.365 63.200 0.066 0.000 0.986 412 S HN 0.698 nan 8.310 nan 0.000 0.502 413 R N 1.263 121.748 120.500 -0.025 0.000 2.679 413 R HA 0.220 4.561 4.340 0.001 0.000 0.269 413 R C 1.720 177.997 176.300 -0.038 0.000 1.076 413 R CA -0.298 55.770 56.100 -0.053 0.000 1.160 413 R CB 0.240 30.515 30.300 -0.042 0.000 1.054 413 R HN 0.718 nan 8.270 nan 0.000 0.507 414 I N 1.403 121.938 120.570 -0.059 0.000 2.194 414 I HA -0.361 3.810 4.170 0.001 0.000 0.246 414 I C 1.121 177.216 176.117 -0.037 0.000 1.093 414 I CA 1.901 63.171 61.300 -0.051 0.000 1.355 414 I CB 0.080 38.039 38.000 -0.068 0.000 1.046 414 I HN 0.628 nan 8.210 nan 0.000 0.413 415 E N 0.762 120.936 120.200 -0.044 0.000 2.110 415 E HA -0.168 4.182 4.350 0.001 0.000 0.193 415 E C 2.186 178.782 176.600 -0.008 0.000 0.988 415 E CA 1.696 58.069 56.400 -0.043 0.000 0.804 415 E CB -0.243 29.418 29.700 -0.065 0.000 0.745 415 E HN 0.486 nan 8.360 nan 0.000 0.458 416 S N 0.133 115.840 115.700 0.010 0.000 2.446 416 S HA 0.056 4.527 4.470 0.001 0.000 0.225 416 S C 1.940 176.572 174.600 0.052 0.000 1.016 416 S CA 0.363 58.584 58.200 0.035 0.000 0.943 416 S CB -0.063 63.164 63.200 0.045 0.000 0.786 416 S HN 0.169 nan 8.310 nan 0.000 0.508 417 I N 1.651 122.245 120.570 0.040 0.000 2.252 417 I HA -0.167 4.004 4.170 0.001 0.000 0.245 417 I C 2.011 178.164 176.117 0.060 0.000 1.102 417 I CA 1.136 62.470 61.300 0.055 0.000 1.385 417 I CB -0.393 37.622 38.000 0.024 0.000 1.064 417 I HN 0.239 nan 8.210 nan 0.000 0.414 418 L N -0.103 121.137 121.223 0.029 0.000 2.046 418 L HA -0.231 4.110 4.340 0.001 0.000 0.208 418 L C 2.645 179.540 176.870 0.042 0.000 1.077 418 L CA 1.091 55.947 54.840 0.026 0.000 0.747 418 L CB -0.585 41.472 42.059 -0.004 0.000 0.896 418 L HN 0.392 nan 8.230 nan 0.000 0.432 419 M N 0.218 119.843 119.600 0.041 0.000 2.296 419 M HA -0.136 4.345 4.480 0.001 0.000 0.265 419 M C 2.389 178.731 176.300 0.070 0.000 1.064 419 M CA 2.184 57.510 55.300 0.044 0.000 1.109 419 M CB -0.445 32.173 32.600 0.030 0.000 1.396 419 M HN 0.352 nan 8.290 nan 0.000 0.430 420 S N 0.286 116.050 115.700 0.108 0.000 2.489 420 S HA 0.082 4.552 4.470 0.001 0.000 0.228 420 S C 0.900 175.657 174.600 0.261 0.000 0.995 420 S CA -0.277 58.033 58.200 0.183 0.000 0.934 420 S CB -0.749 62.616 63.200 0.276 0.000 0.771 420 S HN 0.515 nan 8.310 nan 0.000 0.522 421 L N 3.196 124.518 121.223 0.166 0.000 2.456 421 L HA 0.301 4.642 4.340 0.001 0.000 0.272 421 L C -1.763 175.111 176.870 0.006 0.000 1.189 421 L CA -1.855 53.049 54.840 0.107 0.000 0.846 421 L CB 0.115 42.216 42.059 0.069 0.000 1.111 421 L HN 0.171 nan 8.230 nan 0.000 0.475 422 P HA 0.015 nan 4.420 nan 0.000 0.279 422 P C 0.483 177.664 177.300 -0.200 0.000 1.282 422 P CA -0.575 62.234 63.100 -0.485 0.000 0.788 422 P CB 1.006 32.230 31.700 -0.792 0.000 1.139 423 L N -0.151 120.969 121.223 -0.172 0.000 2.056 423 L HA 0.029 4.370 4.340 0.001 0.000 0.207 423 L C 1.012 177.815 176.870 -0.113 0.000 1.078 423 L CA 2.312 57.092 54.840 -0.100 0.000 0.749 423 L CB -0.891 41.123 42.059 -0.074 0.000 0.901 423 L HN 0.666 nan 8.230 nan 0.000 0.433 424 T N -3.256 111.197 114.554 -0.169 0.000 2.883 424 T HA 0.838 5.189 4.350 0.001 0.000 0.301 424 T C -0.716 173.816 174.700 -0.279 0.000 1.158 424 T CA -0.282 61.713 62.100 -0.176 0.000 1.007 424 T CB 1.892 70.672 68.868 -0.146 0.000 1.186 424 T HN 0.342 nan 8.240 nan 0.000 0.499 425 A N 1.039 123.648 122.820 -0.351 0.000 2.609 425 A HA 0.918 5.239 4.320 0.001 0.000 0.291 425 A C -1.052 176.081 177.584 -0.752 0.000 1.096 425 A CA -1.109 50.560 52.037 -0.614 0.000 0.684 425 A CB 1.831 20.355 19.000 -0.794 0.000 1.282 425 A HN 1.069 nan 8.150 nan 0.000 0.412 426 R N 0.460 120.405 120.500 -0.926 0.000 2.725 426 R HA 0.605 4.946 4.340 0.001 0.000 0.277 426 R C -2.018 173.752 176.300 -0.885 0.000 0.987 426 R CA -0.559 55.126 56.100 -0.691 0.000 0.901 426 R CB 1.391 31.466 30.300 -0.375 0.000 1.207 426 R HN 0.754 nan 8.270 nan 0.000 0.463 427 W N 3.071 124.274 121.300 -0.162 0.000 2.830 427 W HA 0.311 4.971 4.660 0.001 0.000 0.335 427 W C -0.785 175.562 176.519 -0.286 0.000 1.043 427 W CA -0.494 56.723 57.345 -0.214 0.000 1.239 427 W CB 1.868 31.207 29.460 -0.201 0.000 1.378 427 W HN 0.670 nan 8.180 nan 0.000 0.456 428 E N 1.979 122.081 120.200 -0.165 0.000 2.388 428 E HA 0.259 4.610 4.350 0.001 0.000 0.289 428 E C -2.048 174.406 176.600 -0.244 0.000 0.944 428 E CA -0.692 55.544 56.400 -0.275 0.000 0.792 428 E CB 0.985 30.620 29.700 -0.109 0.000 1.239 428 E HN 0.286 nan 8.360 nan 0.000 0.412 429 Y N 2.632 122.957 120.300 0.041 0.000 2.465 429 Y HA 0.339 4.890 4.550 0.001 0.000 0.331 429 Y C 0.343 176.234 175.900 -0.015 0.000 1.102 429 Y CA -0.453 57.663 58.100 0.026 0.000 1.358 429 Y CB 0.642 39.124 38.460 0.038 0.000 1.213 429 Y HN 0.501 nan 8.280 nan 0.000 0.525 430 M N 3.990 123.632 119.600 0.069 0.000 2.190 430 M HA 0.285 4.765 4.480 0.001 0.000 0.312 430 M C -0.961 175.262 176.300 -0.128 0.000 0.990 430 M CA -1.062 54.134 55.300 -0.172 0.000 0.927 430 M CB 0.493 33.008 32.600 -0.142 0.000 1.571 430 M HN 0.714 nan 8.290 nan 0.000 0.427 431 H N 1.295 120.445 119.070 0.134 0.000 3.173 431 H HA 0.143 4.700 4.556 0.001 0.000 0.311 431 H C -0.090 175.301 175.328 0.104 0.000 0.972 431 H CA 0.026 56.137 56.048 0.104 0.000 1.384 431 H CB -0.280 29.532 29.762 0.085 0.000 1.349 431 H HN 0.599 nan 8.280 nan 0.000 0.582 432 S N 5.424 121.236 115.700 0.187 0.000 2.575 432 S HA 0.019 4.490 4.470 0.001 0.000 0.295 432 S C -1.609 173.099 174.600 0.179 0.000 1.267 432 S CA -0.872 57.418 58.200 0.150 0.000 1.074 432 S CB -0.008 63.261 63.200 0.115 0.000 0.829 432 S HN 0.705 nan 8.310 nan 0.000 0.497 433 P HA 0.141 nan 4.420 nan 0.000 0.274 433 P C -0.269 177.065 177.300 0.057 0.000 1.246 433 P CA -0.547 62.612 63.100 0.098 0.000 0.795 433 P CB 0.436 32.128 31.700 -0.014 0.000 1.006 434 S N -0.087 115.631 115.700 0.031 0.000 2.573 434 S HA -0.107 4.364 4.470 0.001 0.000 0.297 434 S C 1.446 176.056 174.600 0.017 0.000 1.280 434 S CA 0.251 58.461 58.200 0.017 0.000 1.061 434 S CB -0.212 62.987 63.200 -0.001 0.000 0.812 434 S HN 0.640 nan 8.310 nan 0.000 0.500 435 E N 3.489 123.703 120.200 0.024 0.000 2.171 435 E HA -0.263 4.087 4.350 0.001 0.000 0.197 435 E C 0.504 177.119 176.600 0.025 0.000 0.997 435 E CA 1.426 57.843 56.400 0.029 0.000 0.810 435 E CB -0.135 29.582 29.700 0.028 0.000 0.738 435 E HN 0.769 nan 8.360 nan 0.000 0.467 436 N N 1.001 119.710 118.700 0.014 0.000 2.275 436 N HA 0.042 4.783 4.740 0.001 0.000 0.236 436 N C -0.580 174.930 175.510 -0.001 0.000 1.154 436 N CA 0.358 53.416 53.050 0.012 0.000 0.866 436 N CB 1.127 39.620 38.487 0.011 0.000 1.093 436 N HN 0.150 nan 8.380 nan 0.000 0.515 437 S N -0.192 115.502 115.700 -0.011 0.000 2.614 437 S HA 0.291 4.762 4.470 0.001 0.000 0.265 437 S C 1.362 175.940 174.600 -0.036 0.000 1.303 437 S CA -0.374 57.802 58.200 -0.040 0.000 1.000 437 S CB 1.864 65.026 63.200 -0.063 0.000 0.935 437 S HN -0.120 nan 8.310 nan 0.000 0.551 438 K N 1.032 121.390 120.400 -0.070 0.000 2.148 438 K HA -0.041 4.280 4.320 0.001 0.000 0.204 438 K C 1.895 178.528 176.600 0.055 0.000 1.050 438 K CA 1.317 57.593 56.287 -0.019 0.000 0.942 438 K CB -0.568 31.818 32.500 -0.190 0.000 0.724 438 K HN 0.711 nan 8.250 nan 0.000 0.446 439 E N 0.917 121.028 120.200 -0.148 0.000 2.051 439 E HA -0.139 4.212 4.350 0.001 0.000 0.192 439 E C 1.951 178.462 176.600 -0.147 0.000 0.991 439 E CA 1.508 57.605 56.400 -0.505 0.000 0.799 439 E CB -0.310 28.815 29.700 -0.959 0.000 0.748 439 E HN 0.303 nan 8.360 nan 0.000 0.449 440 A N 0.882 123.666 122.820 -0.060 0.000 1.933 440 A HA -0.267 4.053 4.320 0.001 0.000 0.218 440 A C 2.168 179.806 177.584 0.090 0.000 1.175 440 A CA 1.753 53.812 52.037 0.036 0.000 0.628 440 A CB -0.495 18.525 19.000 0.034 0.000 0.814 440 A HN 0.309 nan 8.150 nan 0.000 0.444 441 E N -0.549 119.705 120.200 0.090 0.000 2.047 441 E HA -0.195 4.156 4.350 0.001 0.000 0.191 441 E C 1.855 178.562 176.600 0.179 0.000 0.987 441 E CA 1.438 57.917 56.400 0.130 0.000 0.799 441 E CB -0.207 29.568 29.700 0.125 0.000 0.752 441 E HN 0.494 nan 8.360 nan 0.000 0.449 442 I N 1.048 121.741 120.570 0.206 0.000 2.252 442 I HA -0.232 3.938 4.170 0.001 0.000 0.245 442 I C 2.115 178.369 176.117 0.229 0.000 1.102 442 I CA 1.105 62.551 61.300 0.243 0.000 1.385 442 I CB -0.133 38.046 38.000 0.298 0.000 1.064 442 I HN 0.179 nan 8.210 nan 0.000 0.414 443 L N 0.199 121.562 121.223 0.235 0.000 2.042 443 L HA -0.224 4.116 4.340 0.001 0.000 0.210 443 L C 2.514 179.478 176.870 0.157 0.000 1.076 443 L CA 1.802 56.762 54.840 0.199 0.000 0.749 443 L CB -0.907 41.275 42.059 0.205 0.000 0.893 443 L HN 0.329 nan 8.230 nan 0.000 0.432 444 E N 0.478 120.780 120.200 0.170 0.000 2.077 444 E HA -0.173 4.178 4.350 0.001 0.000 0.193 444 E C 1.968 178.692 176.600 0.207 0.000 0.989 444 E CA 1.646 58.164 56.400 0.197 0.000 0.800 444 E CB -0.264 29.548 29.700 0.186 0.000 0.746 444 E HN 0.223 nan 8.360 nan 0.000 0.452 445 V N 0.824 120.862 119.914 0.206 0.000 2.548 445 V HA -0.152 3.969 4.120 0.001 0.000 0.249 445 V C 2.413 178.624 176.094 0.195 0.000 1.055 445 V CA 1.386 63.824 62.300 0.230 0.000 1.065 445 V CB -0.465 31.539 31.823 0.302 0.000 0.681 445 V HN 0.298 nan 8.190 nan 0.000 0.462 446 L N -0.539 120.779 121.223 0.159 0.000 2.141 446 L HA -0.109 4.232 4.340 0.001 0.000 0.209 446 L C 2.717 179.628 176.870 0.069 0.000 1.094 446 L CA 1.468 56.380 54.840 0.120 0.000 0.763 446 L CB -0.526 41.590 42.059 0.096 0.000 0.908 446 L HN 0.240 nan 8.230 nan 0.000 0.437 447 R N -1.258 119.236 120.500 -0.009 0.000 2.127 447 R HA 0.042 4.383 4.340 0.001 0.000 0.217 447 R C 0.143 176.161 176.300 -0.470 0.000 1.074 447 R CA 0.659 56.621 56.100 -0.229 0.000 0.991 447 R CB 0.169 30.268 30.300 -0.335 0.000 0.895 447 R HN 0.357 nan 8.270 nan 0.000 0.450 448 H N 0.093 119.226 119.070 0.105 0.000 2.607 448 H HA 0.307 4.863 4.556 0.001 0.000 0.248 448 H C -2.529 172.844 175.328 0.076 0.000 1.355 448 H CA -2.753 53.337 56.048 0.070 0.000 1.524 448 H CB 1.110 30.902 29.762 0.050 0.000 1.563 448 H HN -0.049 nan 8.280 nan 0.000 0.509 449 P HA 0.056 nan 4.420 nan 0.000 0.267 449 P C 0.302 177.642 177.300 0.066 0.000 1.200 449 P CA 0.244 63.437 63.100 0.156 0.000 0.772 449 P CB 1.166 32.960 31.700 0.157 0.000 0.855 450 R N 1.340 121.828 120.500 -0.020 0.000 2.787 450 R HA 0.372 4.713 4.340 0.001 0.000 0.271 450 R C -0.304 175.706 176.300 -0.484 0.000 0.993 450 R CA -0.947 54.968 56.100 -0.308 0.000 0.993 450 R CB 0.921 30.865 30.300 -0.593 0.000 1.155 450 R HN 0.427 nan 8.270 nan 0.000 0.486 451 D N 0.255 120.397 120.400 -0.430 0.000 2.414 451 D HA -0.046 4.595 4.640 0.001 0.000 0.242 451 D C 0.166 176.057 176.300 -0.681 0.000 1.129 451 D CA 0.506 54.294 54.000 -0.353 0.000 0.885 451 D CB 0.738 41.441 40.800 -0.162 0.000 1.198 451 D HN 0.531 nan 8.370 nan 0.000 0.437 452 W N 0.746 122.031 121.300 -0.025 0.000 2.873 452 W HA 0.229 4.890 4.660 0.001 0.000 0.282 452 W C 0.094 176.657 176.519 0.073 0.000 1.118 452 W CA -0.162 57.185 57.345 0.004 0.000 1.480 452 W CB 0.964 30.363 29.460 -0.101 0.000 0.954 452 W HN 0.156 nan 8.180 nan 0.000 0.591 453 V N 1.199 121.267 119.914 0.257 0.000 2.969 453 V HA 0.576 4.697 4.120 0.001 0.000 0.304 453 V C -0.843 175.335 176.094 0.141 0.000 1.192 453 V CA -0.905 61.499 62.300 0.173 0.000 0.962 453 V CB 1.940 33.837 31.823 0.124 0.000 1.045 453 V HN -0.071 nan 8.190 nan 0.000 0.428 454 R N 0.000 120.552 120.500 0.087 0.000 2.786 454 R HA 0.000 4.341 4.340 0.001 0.000 0.208 454 R CA 0.000 56.147 56.100 0.077 0.000 0.921 454 R CB 0.000 30.333 30.300 0.055 0.000 0.687 454 R HN 0.000 nan 8.270 nan 0.000 0.535