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 2ft1_1_C DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 4.681 125.903 121.223 -0.002 0.000 2.506 105 L HA 0.749 5.089 4.340 0.000 0.000 0.247 105 L C 0.747 177.616 176.870 -0.003 0.000 1.141 105 L CA 0.227 55.066 54.840 -0.002 0.000 0.973 105 L CB 0.512 42.570 42.059 -0.002 0.000 1.319 105 L HN 0.653 nan 8.230 nan 0.000 0.455 106 G N 0.390 109.188 108.800 -0.003 0.000 2.510 106 G HA2 0.320 4.280 3.960 0.000 0.000 0.280 106 G HA3 0.320 4.280 3.960 0.000 0.000 0.280 106 G C -0.081 174.817 174.900 -0.003 0.000 1.386 106 G CA -0.400 44.698 45.100 -0.003 0.000 1.047 106 G HN 0.366 nan 8.290 nan 0.000 0.527 107 S N 0.699 116.396 115.700 -0.003 0.000 2.484 107 S HA 0.260 4.730 4.470 0.000 0.000 0.242 107 S C -0.332 174.266 174.600 -0.004 0.000 1.158 107 S CA -0.471 57.726 58.200 -0.004 0.000 1.162 107 S CB -0.218 62.979 63.200 -0.004 0.000 0.850 107 S HN 0.479 nan 8.310 nan 0.000 0.477 108 D N 0.901 121.299 120.400 -0.004 0.000 2.466 108 D HA 0.395 5.035 4.640 0.000 0.000 0.262 108 D C 1.366 177.664 176.300 -0.004 0.000 1.177 108 D CA -0.345 53.653 54.000 -0.004 0.000 1.035 108 D CB 1.064 41.862 40.800 -0.003 0.000 1.105 108 D HN 0.246 nan 8.370 nan 0.000 0.551 109 A N 0.723 123.540 122.820 -0.004 0.000 1.877 109 A HA -0.186 4.134 4.320 0.000 0.000 0.216 109 A C 1.308 178.889 177.584 -0.004 0.000 1.186 109 A CA 1.744 53.779 52.037 -0.004 0.000 0.620 109 A CB -0.427 18.571 19.000 -0.004 0.000 0.822 109 A HN 0.632 nan 8.150 nan 0.000 0.443 110 D N -1.002 119.396 120.400 -0.003 0.000 2.323 110 D HA 0.159 4.799 4.640 0.000 0.000 0.239 110 D C 0.684 176.983 176.300 -0.003 0.000 1.129 110 D CA 0.834 54.833 54.000 -0.003 0.000 0.865 110 D CB 0.026 40.824 40.800 -0.003 0.000 0.913 110 D HN 0.259 nan 8.370 nan 0.000 0.517 111 S N -1.040 114.658 115.700 -0.003 0.000 4.163 111 S HA 0.628 5.098 4.470 0.000 0.000 0.246 111 S C 0.825 175.423 174.600 -0.003 0.000 1.069 111 S CA 0.155 58.353 58.200 -0.003 0.000 1.544 111 S CB 0.452 63.650 63.200 -0.003 0.000 1.166 111 S HN 0.048 nan 8.310 nan 0.000 0.747 112 A N 0.281 123.099 122.820 -0.003 0.000 2.238 112 A HA 0.307 4.627 4.320 0.000 0.000 0.208 112 A C 1.810 179.392 177.584 -0.004 0.000 1.177 112 A CA 1.148 53.183 52.037 -0.003 0.000 0.804 112 A CB -1.280 17.718 19.000 -0.003 0.000 0.823 112 A HN 0.865 nan 8.150 nan 0.000 0.482 113 G N -0.167 108.631 108.800 -0.004 0.000 2.516 113 G HA2 -0.182 3.778 3.960 0.000 0.000 0.221 113 G HA3 -0.182 3.778 3.960 0.000 0.000 0.221 113 G C 1.564 176.461 174.900 -0.005 0.000 1.107 113 G CA 1.236 46.333 45.100 -0.004 0.000 0.747 113 G HN 0.500 nan 8.290 nan 0.000 0.567 114 S N 0.251 115.949 115.700 -0.004 0.000 2.423 114 S HA 0.008 4.478 4.470 0.000 0.000 0.231 114 S C 2.134 176.731 174.600 -0.005 0.000 1.014 114 S CA 0.556 58.754 58.200 -0.005 0.000 0.965 114 S CB -0.109 63.088 63.200 -0.004 0.000 0.785 114 S HN 0.333 nan 8.310 nan 0.000 0.495 115 L N 1.078 122.299 121.223 -0.004 0.000 2.217 115 L HA 0.051 4.391 4.340 0.000 0.000 0.211 115 L C 0.200 177.067 176.870 -0.005 0.000 1.107 115 L CA 0.488 55.325 54.840 -0.004 0.000 0.783 115 L CB -0.229 41.828 42.059 -0.004 0.000 0.919 115 L HN 0.242 nan 8.230 nan 0.000 0.442 116 I N 0.802 121.369 120.570 -0.005 0.000 2.352 116 I HA 0.122 4.292 4.170 0.000 0.000 0.290 116 I C 0.040 176.154 176.117 -0.006 0.000 1.036 116 I CA -0.021 61.275 61.300 -0.005 0.000 1.336 116 I CB 0.627 38.623 38.000 -0.005 0.000 1.407 116 I HN 0.101 nan 8.210 nan 0.000 0.497 117 Q N 6.666 126.462 119.800 -0.006 0.000 2.347 117 Q HA 0.448 4.788 4.340 0.000 0.000 0.262 117 Q C -2.044 173.952 176.000 -0.008 0.000 0.980 117 Q CA -1.674 54.124 55.803 -0.007 0.000 0.867 117 Q CB 1.400 30.134 28.738 -0.007 0.000 1.242 117 Q HN 0.403 nan 8.270 nan 0.000 0.453 118 P HA 0.029 nan 4.420 nan 0.000 0.265 118 P C -0.292 177.002 177.300 -0.010 0.000 1.187 118 P CA 0.100 63.194 63.100 -0.009 0.000 0.766 118 P CB 0.483 32.176 31.700 -0.010 0.000 0.820 119 M N 2.856 122.450 119.600 -0.010 0.000 2.200 119 M HA 0.057 4.537 4.480 0.000 0.000 0.355 119 M C -0.182 176.111 176.300 -0.012 0.000 1.283 119 M CA -0.204 55.090 55.300 -0.010 0.000 1.124 119 M CB 0.469 33.063 32.600 -0.009 0.000 1.625 119 M HN 0.261 nan 8.290 nan 0.000 0.463 120 Q N 5.565 125.357 119.800 -0.013 0.000 2.267 120 Q HA 0.391 4.731 4.340 0.000 0.000 0.255 120 Q C -0.834 175.156 176.000 -0.016 0.000 0.923 120 Q CA 0.095 55.888 55.803 -0.016 0.000 0.925 120 Q CB 1.050 29.777 28.738 -0.017 0.000 1.195 120 Q HN 0.728 nan 8.270 nan 0.000 0.417 121 I N 4.386 124.944 120.570 -0.019 0.000 2.307 121 I HA 0.214 4.384 4.170 0.000 0.000 0.287 121 I C -1.866 174.238 176.117 -0.022 0.000 1.054 121 I CA -1.988 59.302 61.300 -0.018 0.000 1.218 121 I CB 0.794 38.783 38.000 -0.018 0.000 1.398 121 I HN 0.204 nan 8.210 nan 0.000 0.475 122 P HA 0.212 nan 4.420 nan 0.000 0.260 122 P C 0.160 177.448 177.300 -0.021 0.000 1.185 122 P CA 0.500 63.588 63.100 -0.020 0.000 0.763 122 P CB 0.433 32.125 31.700 -0.013 0.000 0.776 123 G N 2.352 111.133 108.800 -0.032 0.000 3.069 123 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 123 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 123 G C -0.838 174.030 174.900 -0.054 0.000 1.161 123 G CA -1.083 43.998 45.100 -0.033 0.000 0.804 123 G HN 0.374 nan 8.290 nan 0.000 0.608 124 I N 2.152 122.669 120.570 -0.088 0.000 2.519 124 I HA 0.351 4.521 4.170 0.000 0.000 0.287 124 I C 1.258 177.347 176.117 -0.046 0.000 1.047 124 I CA -0.641 60.583 61.300 -0.127 0.000 1.381 124 I CB 1.223 39.023 38.000 -0.332 0.000 1.417 124 I HN 0.447 nan 8.210 nan 0.000 0.540 125 I N 6.287 126.836 120.570 -0.035 0.000 2.260 125 I HA 0.154 4.324 4.170 0.000 0.000 0.297 125 I C 0.320 176.450 176.117 0.022 0.000 1.143 125 I CA 0.014 61.311 61.300 -0.005 0.000 1.271 125 I CB -0.202 37.791 38.000 -0.012 0.000 1.461 125 I HN 0.533 nan 8.210 nan 0.000 0.530 126 M N 7.438 127.072 119.600 0.056 0.000 2.219 126 M HA 0.286 4.766 4.480 0.000 0.000 0.353 126 M C -1.965 174.339 176.300 0.007 0.000 1.304 126 M CA -1.167 54.177 55.300 0.073 0.000 1.115 126 M CB 0.740 33.390 32.600 0.083 0.000 1.664 126 M HN 0.229 nan 8.290 nan 0.000 0.459 127 P HA 0.145 nan 4.420 nan 0.000 0.274 127 P C -0.568 176.702 177.300 -0.051 0.000 1.264 127 P CA -0.321 62.768 63.100 -0.019 0.000 0.795 127 P CB 0.252 31.948 31.700 -0.005 0.000 1.064 128 G N 0.160 108.940 108.800 -0.034 0.000 2.398 128 G HA2 0.332 4.292 3.960 0.000 0.000 0.246 128 G HA3 0.332 4.292 3.960 0.000 0.000 0.246 128 G C -0.662 174.203 174.900 -0.059 0.000 1.289 128 G CA -0.441 44.636 45.100 -0.038 0.000 0.869 128 G HN 0.337 nan 8.290 nan 0.000 0.543 129 L N 3.173 124.342 121.223 -0.089 0.000 2.265 129 L HA 0.349 4.689 4.340 0.000 0.000 0.289 129 L C 0.929 177.842 176.870 0.073 0.000 1.033 129 L CA -0.728 54.046 54.840 -0.111 0.000 0.814 129 L CB 1.155 43.047 42.059 -0.278 0.000 1.203 129 L HN 0.488 nan 8.230 nan 0.000 0.423 130 R N 2.439 123.058 120.500 0.199 0.000 2.538 130 R HA 0.051 4.391 4.340 0.000 0.000 0.282 130 R C 0.340 176.715 176.300 0.125 0.000 1.009 130 R CA -0.105 56.077 56.100 0.137 0.000 1.063 130 R CB 0.398 30.770 30.300 0.121 0.000 0.945 130 R HN 0.480 nan 8.270 nan 0.000 0.414 131 R N 3.966 124.500 120.500 0.057 0.000 2.345 131 R HA 0.013 4.353 4.340 0.000 0.000 0.331 131 R C -0.678 175.628 176.300 0.010 0.000 1.067 131 R CA -0.372 55.748 56.100 0.033 0.000 0.962 131 R CB 0.114 30.417 30.300 0.004 0.000 0.987 131 R HN 0.328 nan 8.270 nan 0.000 0.451 132 L N 5.358 126.590 121.223 0.015 0.000 2.433 132 L HA 0.082 4.422 4.340 0.000 0.000 0.275 132 L C 1.563 178.406 176.870 -0.044 0.000 1.128 132 L CA 0.267 55.091 54.840 -0.027 0.000 0.875 132 L CB 1.129 43.165 42.059 -0.038 0.000 1.171 132 L HN 0.737 nan 8.230 nan 0.000 0.463 133 T N -0.101 114.414 114.554 -0.065 0.000 3.252 133 T HA 0.126 4.476 4.350 0.000 0.000 0.233 133 T C 1.771 176.410 174.700 -0.101 0.000 0.975 133 T CA -0.043 62.005 62.100 -0.087 0.000 1.318 133 T CB -0.158 68.645 68.868 -0.110 0.000 1.014 133 T HN 0.213 nan 8.240 nan 0.000 0.418 134 I N 2.527 123.029 120.570 -0.114 0.000 2.600 134 I HA -0.377 3.793 4.170 0.000 0.000 0.230 134 I C 2.671 178.733 176.117 -0.091 0.000 0.913 134 I CA 2.275 63.507 61.300 -0.114 0.000 1.228 134 I CB -1.516 36.438 38.000 -0.076 0.000 0.943 134 I HN 0.313 nan 8.210 nan 0.000 0.391 135 R N 1.414 121.869 120.500 -0.075 0.000 2.122 135 R HA -0.198 4.142 4.340 0.000 0.000 0.236 135 R C 1.884 178.138 176.300 -0.076 0.000 1.129 135 R CA 2.363 58.422 56.100 -0.069 0.000 0.925 135 R CB -0.628 29.634 30.300 -0.063 0.000 0.850 135 R HN 0.493 nan 8.270 nan 0.000 0.431 136 D N 0.017 120.372 120.400 -0.074 0.000 2.350 136 D HA -0.125 4.515 4.640 0.000 0.000 0.216 136 D C 1.782 178.034 176.300 -0.080 0.000 0.968 136 D CA 0.702 54.659 54.000 -0.073 0.000 0.894 136 D CB 0.024 40.786 40.800 -0.063 0.000 0.909 136 D HN 0.308 nan 8.370 nan 0.000 0.520 137 L N 0.325 121.489 121.223 -0.097 0.000 2.179 137 L HA 0.025 4.365 4.340 0.000 0.000 0.208 137 L C 1.049 177.880 176.870 -0.065 0.000 1.096 137 L CA 0.526 55.297 54.840 -0.114 0.000 0.779 137 L CB 0.185 42.118 42.059 -0.209 0.000 0.922 137 L HN -0.099 nan 8.230 nan 0.000 0.443 138 L N -0.932 120.255 121.223 -0.059 0.000 2.569 138 L HA 0.449 4.789 4.340 0.000 0.000 0.247 138 L C 0.427 177.235 176.870 -0.104 0.000 1.135 138 L CA -0.760 54.050 54.840 -0.050 0.000 0.812 138 L CB 0.502 42.530 42.059 -0.052 0.000 1.431 138 L HN -0.103 nan 8.230 nan 0.000 0.499 139 A N 0.308 123.035 122.820 -0.156 0.000 2.363 139 A HA 0.474 4.794 4.320 0.000 0.000 0.270 139 A C -0.577 176.838 177.584 -0.282 0.000 1.121 139 A CA -0.282 51.629 52.037 -0.210 0.000 0.800 139 A CB 0.400 19.247 19.000 -0.255 0.000 1.052 139 A HN 0.698 nan 8.150 nan 0.000 0.493 140 Q N 0.162 119.796 119.800 -0.275 0.000 2.365 140 Q HA 0.673 5.013 4.340 0.000 0.000 0.269 140 Q C -0.275 175.485 176.000 -0.400 0.000 1.061 140 Q CA -0.642 54.973 55.803 -0.312 0.000 0.816 140 Q CB 2.627 31.254 28.738 -0.186 0.000 1.325 140 Q HN 1.033 nan 8.270 nan 0.000 0.446 141 G N 1.370 109.866 108.800 -0.507 0.000 2.716 141 G HA2 0.359 4.319 3.960 0.000 0.000 0.299 141 G HA3 0.359 4.319 3.960 0.000 0.000 0.299 141 G C -1.392 173.372 174.900 -0.228 0.000 1.450 141 G CA -0.952 43.856 45.100 -0.486 0.000 0.968 141 G HN 0.590 nan 8.290 nan 0.000 0.566 142 R N -0.093 120.437 120.500 0.051 0.000 2.549 142 R HA 0.864 5.204 4.340 0.000 0.000 0.267 142 R C -0.191 176.342 176.300 0.389 0.000 1.045 142 R CA -0.504 55.723 56.100 0.211 0.000 1.115 142 R CB 1.790 32.156 30.300 0.110 0.000 1.121 142 R HN 0.458 nan 8.270 nan 0.000 0.543 143 T N -1.569 113.166 114.554 0.300 0.000 2.598 143 T HA 0.382 4.732 4.350 0.000 0.000 0.254 143 T C 0.042 174.802 174.700 0.100 0.000 0.889 143 T CA 0.078 62.294 62.100 0.193 0.000 1.091 143 T CB 0.954 69.893 68.868 0.117 0.000 1.437 143 T HN 0.806 nan 8.240 nan 0.000 0.542 144 S N -1.000 114.728 115.700 0.047 0.000 2.551 144 S HA 0.292 4.762 4.470 0.000 0.000 0.236 144 S C 0.270 174.873 174.600 0.006 0.000 0.915 144 S CA -0.376 57.842 58.200 0.030 0.000 1.525 144 S CB -0.195 63.022 63.200 0.028 0.000 1.256 144 S HN 0.444 nan 8.310 nan 0.000 0.641 145 S N 2.108 117.800 115.700 -0.014 0.000 2.623 145 S HA 0.508 4.978 4.470 0.000 0.000 0.287 145 S C 0.857 175.440 174.600 -0.030 0.000 1.123 145 S CA -0.209 57.972 58.200 -0.032 0.000 1.016 145 S CB 0.692 63.854 63.200 -0.063 0.000 1.233 145 S HN 0.430 nan 8.310 nan 0.000 0.512 146 N N -0.537 118.137 118.700 -0.043 0.000 2.414 146 N HA 0.377 5.117 4.740 0.000 0.000 0.177 146 N C -0.346 175.132 175.510 -0.052 0.000 1.062 146 N CA 0.542 53.570 53.050 -0.036 0.000 0.890 146 N CB 0.309 38.777 38.487 -0.032 0.000 1.070 146 N HN 0.618 nan 8.380 nan 0.000 0.454 147 A N -0.452 122.317 122.820 -0.084 0.000 2.581 147 A HA 0.639 4.959 4.320 0.000 0.000 0.290 147 A C -1.923 175.552 177.584 -0.183 0.000 1.119 147 A CA -0.698 51.270 52.037 -0.115 0.000 0.670 147 A CB 0.671 19.611 19.000 -0.101 0.000 1.280 147 A HN 0.078 nan 8.150 nan 0.000 0.425 148 L N 0.144 121.225 121.223 -0.236 0.000 2.354 148 L HA 0.659 4.999 4.340 0.000 0.000 0.269 148 L C -0.644 176.014 176.870 -0.354 0.000 1.005 148 L CA -0.465 54.176 54.840 -0.331 0.000 0.819 148 L CB 2.204 43.991 42.059 -0.455 0.000 1.311 148 L HN 0.790 nan 8.230 nan 0.000 0.423 149 E N 2.119 122.122 120.200 -0.328 0.000 2.241 149 E HA 0.442 4.792 4.350 0.000 0.000 0.263 149 E C -1.766 174.697 176.600 -0.228 0.000 0.882 149 E CA -0.636 55.570 56.400 -0.323 0.000 0.769 149 E CB 2.288 31.872 29.700 -0.193 0.000 1.185 149 E HN 0.406 nan 8.360 nan 0.000 0.415 150 Y N -0.653 119.564 120.300 -0.138 0.000 2.662 150 Y HA 0.804 5.354 4.550 0.000 0.000 0.335 150 Y C -0.867 174.984 175.900 -0.083 0.000 1.066 150 Y CA -1.664 56.349 58.100 -0.145 0.000 1.116 150 Y CB 0.539 38.838 38.460 -0.268 0.000 1.308 150 Y HN 0.116 nan 8.280 nan 0.000 0.502 151 V N 1.739 121.815 119.914 0.270 0.000 2.686 151 V HA 0.668 4.788 4.120 0.000 0.000 0.306 151 V C -0.741 175.445 176.094 0.155 0.000 1.065 151 V CA -1.025 61.410 62.300 0.224 0.000 0.894 151 V CB 1.693 33.636 31.823 0.199 0.000 1.004 151 V HN 0.936 nan 8.190 nan 0.000 0.424 152 R N 1.974 122.547 120.500 0.122 0.000 2.740 152 R HA 0.626 4.966 4.340 0.000 0.000 0.282 152 R C -0.280 175.968 176.300 -0.088 0.000 0.969 152 R CA -0.712 55.392 56.100 0.007 0.000 0.918 152 R CB 2.066 32.334 30.300 -0.052 0.000 1.175 152 R HN 0.746 nan 8.270 nan 0.000 0.464 153 E N 2.380 122.446 120.200 -0.223 0.000 2.271 153 E HA -0.102 4.248 4.350 0.000 0.000 0.255 153 E C -0.025 176.399 176.600 -0.293 0.000 1.177 153 E CA -0.006 56.074 56.400 -0.535 0.000 0.946 153 E CB 0.652 30.136 29.700 -0.361 0.000 1.009 153 E HN 0.717 nan 8.360 nan 0.000 0.451 154 E N 3.393 123.424 120.200 -0.281 0.000 1.998 154 E HA -0.094 4.256 4.350 0.000 0.000 0.196 154 E C -0.231 176.317 176.600 -0.087 0.000 1.003 154 E CA 1.290 57.617 56.400 -0.122 0.000 0.829 154 E CB 0.281 29.941 29.700 -0.067 0.000 0.777 154 E HN 0.339 nan 8.360 nan 0.000 0.460 155 V N 1.119 120.981 119.914 -0.086 0.000 2.483 155 V HA 0.288 4.408 4.120 0.000 0.000 0.297 155 V C -1.015 175.083 176.094 0.007 0.000 1.027 155 V CA -0.780 61.509 62.300 -0.019 0.000 0.855 155 V CB 1.394 33.213 31.823 -0.007 0.000 0.995 155 V HN 0.217 nan 8.190 nan 0.000 0.424 156 F N 3.688 123.587 119.950 -0.085 0.000 2.385 156 F HA 0.548 5.075 4.527 0.000 0.000 0.360 156 F C 0.682 176.461 175.800 -0.035 0.000 1.122 156 F CA -0.357 57.605 58.000 -0.064 0.000 1.090 156 F CB 1.447 40.410 39.000 -0.063 0.000 1.150 156 F HN 0.485 nan 8.300 nan 0.000 0.472 157 T N 5.137 119.749 114.554 0.097 0.000 3.151 157 T HA 0.092 4.442 4.350 0.000 0.000 0.332 157 T C -0.079 174.760 174.700 0.232 0.000 1.245 157 T CA -0.427 61.753 62.100 0.133 0.000 1.019 157 T CB -0.689 68.183 68.868 0.007 0.000 1.109 157 T HN 0.540 nan 8.240 nan 0.000 0.621 158 N N 3.045 122.016 118.700 0.451 0.000 2.415 158 N HA 0.108 4.848 4.740 0.000 0.000 0.250 158 N C 0.682 176.299 175.510 0.178 0.000 1.127 158 N CA -0.209 53.093 53.050 0.419 0.000 0.945 158 N CB 0.271 38.891 38.487 0.221 0.000 1.196 158 N HN 0.238 nan 8.380 nan 0.000 0.499 159 N N 1.858 120.640 118.700 0.136 0.000 2.214 159 N HA 0.101 4.841 4.740 0.000 0.000 0.214 159 N C -0.493 175.054 175.510 0.063 0.000 1.132 159 N CA -0.138 52.956 53.050 0.074 0.000 0.856 159 N CB 0.540 39.055 38.487 0.047 0.000 1.020 159 N HN 0.533 nan 8.380 nan 0.000 0.509 160 A N 1.017 123.886 122.820 0.082 0.000 2.566 160 A HA 0.159 4.479 4.320 0.000 0.000 0.245 160 A C 0.130 177.737 177.584 0.038 0.000 1.056 160 A CA 0.621 52.694 52.037 0.060 0.000 0.757 160 A CB -0.025 19.016 19.000 0.069 0.000 0.979 160 A HN 0.298 nan 8.150 nan 0.000 0.508 161 D N 0.605 121.022 120.400 0.028 0.000 2.677 161 D HA 0.430 5.070 4.640 0.000 0.000 0.298 161 D C -0.968 175.341 176.300 0.015 0.000 1.250 161 D CA -0.432 53.579 54.000 0.019 0.000 0.888 161 D CB 1.429 42.239 40.800 0.018 0.000 1.397 161 D HN 0.380 nan 8.370 nan 0.000 0.461 162 V N 1.195 121.116 119.914 0.011 0.000 2.521 162 V HA 0.331 4.451 4.120 0.000 0.000 0.286 162 V C -0.043 176.056 176.094 0.009 0.000 1.034 162 V CA -0.231 62.074 62.300 0.009 0.000 1.045 162 V CB 0.873 32.700 31.823 0.006 0.000 0.974 162 V HN 0.352 nan 8.190 nan 0.000 0.480 163 V N 4.550 124.469 119.914 0.009 0.000 2.417 163 V HA 0.683 4.803 4.120 0.000 0.000 0.291 163 V C 0.564 176.662 176.094 0.006 0.000 1.024 163 V CA -0.653 61.651 62.300 0.008 0.000 0.861 163 V CB 1.521 33.350 31.823 0.009 0.000 0.985 163 V HN 1.026 nan 8.190 nan 0.000 0.436 164 A N 3.352 126.176 122.820 0.005 0.000 2.386 164 A HA 0.379 4.699 4.320 0.000 0.000 0.248 164 A C 0.363 177.949 177.584 0.004 0.000 1.082 164 A CA -0.179 51.861 52.037 0.004 0.000 0.789 164 A CB 0.186 19.188 19.000 0.004 0.000 1.025 164 A HN 0.934 nan 8.150 nan 0.000 0.490 165 E N 0.310 120.512 120.200 0.004 0.000 2.392 165 E HA 0.135 4.485 4.350 0.000 0.000 0.264 165 E C -0.004 176.597 176.600 0.003 0.000 1.024 165 E CA 0.264 56.666 56.400 0.003 0.000 0.903 165 E CB 0.123 29.824 29.700 0.003 0.000 0.963 165 E HN 0.626 nan 8.360 nan 0.000 0.432 166 K N -0.476 119.926 120.400 0.003 0.000 3.529 166 K HA -0.258 4.062 4.320 0.000 0.000 0.313 166 K C -0.316 176.286 176.600 0.003 0.000 1.316 166 K CA 0.685 56.974 56.287 0.003 0.000 0.988 166 K CB -1.486 31.016 32.500 0.002 0.000 1.252 166 K HN 0.574 nan 8.250 nan 0.000 0.438 167 A N 0.935 123.757 122.820 0.003 0.000 2.257 167 A HA 0.583 4.903 4.320 0.000 0.000 0.289 167 A C -0.067 177.520 177.584 0.004 0.000 1.095 167 A CA -0.501 51.538 52.037 0.004 0.000 0.836 167 A CB 0.597 19.599 19.000 0.004 0.000 1.111 167 A HN 0.257 nan 8.150 nan 0.000 0.497 168 L N 0.915 122.141 121.223 0.004 0.000 2.290 168 L HA 0.298 4.638 4.340 0.000 0.000 0.284 168 L C 0.155 177.029 176.870 0.006 0.000 1.078 168 L CA -0.437 54.405 54.840 0.004 0.000 0.815 168 L CB 0.644 42.705 42.059 0.003 0.000 1.162 168 L HN 0.719 nan 8.230 nan 0.000 0.435 169 K N 5.026 125.430 120.400 0.006 0.000 2.276 169 K HA 0.252 4.572 4.320 0.000 0.000 0.259 169 K C -2.230 174.376 176.600 0.009 0.000 1.001 169 K CA -1.335 54.957 56.287 0.009 0.000 0.927 169 K CB 0.012 32.518 32.500 0.010 0.000 0.969 169 K HN 0.449 nan 8.250 nan 0.000 0.490 170 P HA 0.045 nan 4.420 nan 0.000 0.275 170 P C -1.152 176.156 177.300 0.012 0.000 1.227 170 P CA -0.206 62.903 63.100 0.014 0.000 0.781 170 P CB 0.624 32.336 31.700 0.021 0.000 0.906 171 E N 1.552 121.756 120.200 0.007 0.000 2.151 171 E HA 0.384 4.734 4.350 0.000 0.000 0.275 171 E C -0.923 175.671 176.600 -0.008 0.000 0.936 171 E CA -0.485 55.914 56.400 -0.002 0.000 0.777 171 E CB 0.702 30.398 29.700 -0.007 0.000 1.108 171 E HN 0.295 nan 8.360 nan 0.000 0.401 172 S N 3.138 118.823 115.700 -0.025 0.000 2.593 172 S HA 0.394 4.864 4.470 0.000 0.000 0.297 172 S C -0.973 173.553 174.600 -0.124 0.000 1.112 172 S CA -0.737 57.425 58.200 -0.063 0.000 1.043 172 S CB 1.537 64.700 63.200 -0.062 0.000 1.054 172 S HN 0.637 nan 8.310 nan 0.000 0.516 173 D N 0.188 120.483 120.400 -0.175 0.000 2.547 173 D HA 0.653 5.293 4.640 0.000 0.000 0.231 173 D C -1.236 174.901 176.300 -0.271 0.000 1.099 173 D CA -0.444 53.457 54.000 -0.166 0.000 0.901 173 D CB 1.127 41.878 40.800 -0.082 0.000 1.478 173 D HN 0.381 nan 8.370 nan 0.000 0.471 174 I N 0.833 121.293 120.570 -0.183 0.000 2.730 174 I HA 0.416 4.586 4.170 0.000 0.000 0.298 174 I C -0.494 175.613 176.117 -0.016 0.000 1.089 174 I CA -0.694 60.497 61.300 -0.180 0.000 1.041 174 I CB 2.508 40.416 38.000 -0.153 0.000 1.235 174 I HN 0.228 nan 8.210 nan 0.000 0.423 175 T N 3.848 118.348 114.554 -0.089 0.000 2.887 175 T HA 0.684 5.034 4.350 0.000 0.000 0.288 175 T C -0.978 173.638 174.700 -0.140 0.000 1.021 175 T CA -0.510 61.590 62.100 0.000 0.000 1.000 175 T CB 1.499 70.354 68.868 -0.022 0.000 1.034 175 T HN 0.151 nan 8.240 nan 0.000 0.467 176 F N 1.533 121.482 119.950 -0.001 0.000 2.556 176 F HA 0.601 5.128 4.527 0.000 0.000 0.314 176 F C 0.309 176.116 175.800 0.012 0.000 1.106 176 F CA -0.760 57.246 58.000 0.009 0.000 0.911 176 F CB 2.232 41.235 39.000 0.005 0.000 1.190 176 F HN 0.605 nan 8.300 nan 0.000 0.448 177 S N 2.078 117.877 115.700 0.166 0.000 2.521 177 S HA 0.534 5.004 4.470 0.000 0.000 0.295 177 S C -1.121 173.551 174.600 0.120 0.000 1.098 177 S CA -1.037 57.229 58.200 0.111 0.000 0.999 177 S CB 1.980 65.218 63.200 0.064 0.000 1.034 177 S HN 0.668 nan 8.310 nan 0.000 0.483 178 K N 2.461 122.907 120.400 0.076 0.000 2.264 178 K HA 0.255 4.575 4.320 0.000 0.000 0.277 178 K C -0.737 175.859 176.600 -0.006 0.000 1.067 178 K CA -0.379 55.933 56.287 0.041 0.000 0.900 178 K CB 0.451 32.953 32.500 0.003 0.000 1.124 178 K HN 0.631 nan 8.250 nan 0.000 0.469 179 Q N 2.279 122.062 119.800 -0.027 0.000 2.266 179 Q HA 0.276 4.616 4.340 0.000 0.000 0.261 179 Q C -0.218 175.512 176.000 -0.449 0.000 0.985 179 Q CA -0.537 55.192 55.803 -0.123 0.000 0.873 179 Q CB 2.056 30.865 28.738 0.119 0.000 1.306 179 Q HN 0.832 nan 8.270 nan 0.000 0.447 180 T N -2.297 112.065 114.554 -0.321 0.000 2.942 180 T HA 0.887 5.237 4.350 0.000 0.000 0.289 180 T C -0.764 173.779 174.700 -0.262 0.000 1.044 180 T CA -1.037 60.857 62.100 -0.343 0.000 1.023 180 T CB 1.910 70.660 68.868 -0.196 0.000 1.123 180 T HN 0.558 nan 8.240 nan 0.000 0.512 181 A N 2.134 124.817 122.820 -0.229 0.000 2.446 181 A HA 0.632 4.952 4.320 0.000 0.000 0.282 181 A C -0.365 177.173 177.584 -0.077 0.000 1.102 181 A CA -0.968 51.009 52.037 -0.100 0.000 0.737 181 A CB 0.664 19.634 19.000 -0.050 0.000 1.212 181 A HN 0.754 nan 8.150 nan 0.000 0.434 182 N N 0.508 119.188 118.700 -0.034 0.000 2.467 182 N HA 0.357 5.097 4.740 0.000 0.000 0.262 182 N C -0.435 175.075 175.510 0.000 0.000 1.234 182 N CA -0.100 52.935 53.050 -0.025 0.000 0.952 182 N CB 1.597 40.075 38.487 -0.014 0.000 1.158 182 N HN 0.329 nan 8.380 nan 0.000 0.463 183 V N 2.437 122.351 119.914 -0.001 0.000 2.350 183 V HA 0.209 4.329 4.120 0.000 0.000 0.276 183 V C 0.407 176.513 176.094 0.019 0.000 1.028 183 V CA -0.507 61.803 62.300 0.018 0.000 0.860 183 V CB 0.872 32.703 31.823 0.014 0.000 0.990 183 V HN 0.428 nan 8.190 nan 0.000 0.453 184 K N 2.582 122.998 120.400 0.027 0.000 2.168 184 K HA 0.683 5.003 4.320 0.000 0.000 0.239 184 K C -0.212 176.401 176.600 0.022 0.000 0.999 184 K CA -0.552 55.748 56.287 0.023 0.000 0.900 184 K CB 1.873 34.387 32.500 0.024 0.000 1.111 184 K HN 0.586 nan 8.250 nan 0.000 0.452 185 T N 1.224 115.790 114.554 0.020 0.000 2.824 185 T HA 0.605 4.955 4.350 0.000 0.000 0.282 185 T C 0.028 174.736 174.700 0.014 0.000 0.993 185 T CA -0.595 61.517 62.100 0.021 0.000 0.967 185 T CB 0.860 69.743 68.868 0.026 0.000 0.960 185 T HN 0.304 nan 8.240 nan 0.000 0.441 186 I N 2.325 122.899 120.570 0.006 0.000 2.465 186 I HA 0.824 4.994 4.170 0.000 0.000 0.291 186 I C -0.039 176.072 176.117 -0.010 0.000 1.014 186 I CA -0.775 60.514 61.300 -0.018 0.000 1.093 186 I CB 1.712 39.682 38.000 -0.050 0.000 1.267 186 I HN 0.816 nan 8.210 nan 0.000 0.431 187 A N 4.734 127.550 122.820 -0.006 0.000 2.540 187 A HA 0.857 5.177 4.320 0.000 0.000 0.291 187 A C -1.558 176.112 177.584 0.143 0.000 1.083 187 A CA -0.564 51.517 52.037 0.073 0.000 0.650 187 A CB 1.749 20.831 19.000 0.136 0.000 1.292 187 A HN 0.986 nan 8.150 nan 0.000 0.435 188 H N -1.628 117.494 119.070 0.087 0.000 3.043 188 H HA 0.661 5.217 4.556 0.000 0.000 0.317 188 H C -1.525 173.877 175.328 0.122 0.000 1.321 188 H CA -1.039 55.032 56.048 0.039 0.000 1.243 188 H CB 0.873 30.592 29.762 -0.071 0.000 1.924 188 H HN 1.274 nan 8.280 nan 0.000 0.527 189 W N 1.087 122.399 121.300 0.021 0.000 2.962 189 W HA 0.695 5.355 4.660 0.000 0.000 0.341 189 W C -2.072 174.397 176.519 -0.083 0.000 1.155 189 W CA -1.373 55.940 57.345 -0.054 0.000 1.165 189 W CB 1.125 30.585 29.460 -0.000 0.000 1.435 189 W HN 0.421 nan 8.180 nan 0.000 0.546 190 V N 1.986 121.988 119.914 0.146 0.000 2.482 190 V HA 0.171 4.291 4.120 0.000 0.000 0.295 190 V C -0.179 176.056 176.094 0.236 0.000 1.026 190 V CA -0.667 61.656 62.300 0.038 0.000 0.856 190 V CB 1.364 33.159 31.823 -0.047 0.000 1.001 190 V HN 0.635 nan 8.190 nan 0.000 0.424 191 Q N 3.081 123.061 119.800 0.299 0.000 2.314 191 Q HA 0.681 5.021 4.340 0.000 0.000 0.257 191 Q C -0.267 175.818 176.000 0.142 0.000 0.975 191 Q CA -0.182 55.797 55.803 0.292 0.000 0.933 191 Q CB 1.260 30.242 28.738 0.407 0.000 1.195 191 Q HN 0.950 nan 8.270 nan 0.000 0.426 192 A N 2.769 125.653 122.820 0.106 0.000 2.413 192 A HA 0.625 4.945 4.320 0.000 0.000 0.307 192 A C -0.576 177.039 177.584 0.052 0.000 1.087 192 A CA -0.693 51.384 52.037 0.067 0.000 0.750 192 A CB 1.552 20.586 19.000 0.057 0.000 1.296 192 A HN 0.815 nan 8.150 nan 0.000 0.423 193 S N 0.671 116.393 115.700 0.036 0.000 2.565 193 S HA 0.238 4.708 4.470 0.000 0.000 0.276 193 S C 0.944 175.554 174.600 0.017 0.000 1.326 193 S CA -0.128 58.086 58.200 0.022 0.000 1.045 193 S CB 0.941 64.148 63.200 0.013 0.000 0.918 193 S HN 0.841 nan 8.310 nan 0.000 0.505 194 R N 1.367 121.872 120.500 0.008 0.000 2.152 194 R HA -0.119 4.221 4.340 0.000 0.000 0.232 194 R C 1.899 178.199 176.300 -0.000 0.000 1.117 194 R CA 1.394 57.496 56.100 0.003 0.000 0.981 194 R CB -0.195 30.098 30.300 -0.012 0.000 0.870 194 R HN 0.784 nan 8.270 nan 0.000 0.451 195 Q N 0.075 119.872 119.800 -0.004 0.000 1.948 195 Q HA -0.148 4.192 4.340 0.000 0.000 0.205 195 Q C 2.269 178.268 176.000 -0.002 0.000 0.992 195 Q CA 1.764 57.563 55.803 -0.006 0.000 0.849 195 Q CB -0.818 27.915 28.738 -0.008 0.000 0.918 195 Q HN 0.236 nan 8.270 nan 0.000 0.421 196 V N 1.709 121.623 119.914 0.001 0.000 2.278 196 V HA -0.299 3.821 4.120 0.000 0.000 0.251 196 V C 2.502 178.599 176.094 0.005 0.000 1.062 196 V CA 1.931 64.232 62.300 0.001 0.000 1.038 196 V CB -0.666 31.160 31.823 0.004 0.000 0.646 196 V HN 0.337 nan 8.190 nan 0.000 0.447 197 M N -0.478 119.130 119.600 0.012 0.000 2.202 197 M HA -0.180 4.300 4.480 0.000 0.000 0.262 197 M C 1.838 178.146 176.300 0.013 0.000 1.063 197 M CA 1.645 56.956 55.300 0.018 0.000 1.097 197 M CB -1.237 31.378 32.600 0.024 0.000 1.382 197 M HN 0.415 nan 8.290 nan 0.000 0.413 198 D N -0.167 120.238 120.400 0.008 0.000 2.305 198 D HA -0.039 4.601 4.640 0.000 0.000 0.206 198 D C 0.749 177.050 176.300 0.002 0.000 0.974 198 D CA 0.643 54.646 54.000 0.005 0.000 0.871 198 D CB 0.103 40.905 40.800 0.003 0.000 0.947 198 D HN 0.356 nan 8.370 nan 0.000 0.516 199 D N 0.192 120.592 120.400 -0.001 0.000 2.328 199 D HA 0.192 4.832 4.640 0.000 0.000 0.221 199 D C 0.191 176.486 176.300 -0.008 0.000 1.072 199 D CA 0.161 54.158 54.000 -0.005 0.000 0.850 199 D CB 0.906 41.701 40.800 -0.008 0.000 0.922 199 D HN -0.006 nan 8.370 nan 0.000 0.516 200 A N 0.978 123.795 122.820 -0.005 0.000 3.124 200 A HA 0.389 4.709 4.320 0.000 0.000 0.295 200 A C -2.089 175.495 177.584 0.001 0.000 1.199 200 A CA -0.792 51.239 52.037 -0.010 0.000 0.845 200 A CB 0.839 19.827 19.000 -0.020 0.000 1.381 200 A HN -0.191 nan 8.150 nan 0.000 0.537 201 P HA -0.232 nan 4.420 nan 0.000 0.217 201 P C 1.802 179.115 177.300 0.022 0.000 1.162 201 P CA 1.950 65.058 63.100 0.013 0.000 0.901 201 P CB -0.080 31.626 31.700 0.009 0.000 0.793 202 M N -1.770 117.841 119.600 0.019 0.000 2.686 202 M HA 0.059 4.539 4.480 0.000 0.000 0.246 202 M C 1.405 177.741 176.300 0.061 0.000 1.096 202 M CA 1.202 56.522 55.300 0.035 0.000 1.076 202 M CB -1.967 30.646 32.600 0.023 0.000 1.504 202 M HN -0.083 nan 8.290 nan 0.000 0.524 203 L N 1.457 122.708 121.223 0.047 0.000 2.044 203 L HA -0.071 4.269 4.340 0.000 0.000 0.205 203 L C 2.567 179.518 176.870 0.136 0.000 1.075 203 L CA 2.056 56.941 54.840 0.075 0.000 0.747 203 L CB -1.000 41.079 42.059 0.033 0.000 0.903 203 L HN 0.559 nan 8.230 nan 0.000 0.435 204 Q N -1.090 118.762 119.800 0.088 0.000 2.061 204 Q HA -0.257 4.083 4.340 0.000 0.000 0.204 204 Q C 2.388 178.437 176.000 0.082 0.000 0.984 204 Q CA 2.215 58.064 55.803 0.078 0.000 0.846 204 Q CB -0.265 28.505 28.738 0.053 0.000 0.902 204 Q HN 0.614 nan 8.270 nan 0.000 0.421 205 S N -0.813 114.936 115.700 0.082 0.000 2.387 205 S HA -0.227 4.243 4.470 0.000 0.000 0.230 205 S C 1.687 176.342 174.600 0.092 0.000 1.035 205 S CA 1.471 59.714 58.200 0.073 0.000 1.014 205 S CB -0.459 62.782 63.200 0.068 0.000 0.836 205 S HN 0.630 nan 8.310 nan 0.000 0.466 206 Y N 1.751 122.054 120.300 0.004 0.000 2.130 206 Y HA 0.011 4.561 4.550 0.000 0.000 0.287 206 Y C 1.962 177.865 175.900 0.004 0.000 1.124 206 Y CA 1.746 59.846 58.100 -0.000 0.000 1.118 206 Y CB -0.600 37.856 38.460 -0.005 0.000 0.994 206 Y HN 0.248 nan 8.280 nan 0.000 0.497 207 I N 0.944 121.552 120.570 0.064 0.000 2.229 207 I HA -0.462 3.708 4.170 0.000 0.000 0.250 207 I C 1.866 177.920 176.117 -0.105 0.000 1.096 207 I CA 1.602 62.880 61.300 -0.037 0.000 1.358 207 I CB -0.661 37.379 38.000 0.065 0.000 1.047 207 I HN 0.404 nan 8.210 nan 0.000 0.422 208 N N 1.421 120.087 118.700 -0.055 0.000 2.025 208 N HA -0.177 4.563 4.740 0.000 0.000 0.194 208 N C 1.374 176.848 175.510 -0.060 0.000 1.044 208 N CA 1.521 54.551 53.050 -0.033 0.000 0.851 208 N CB -0.892 37.592 38.487 -0.005 0.000 1.036 208 N HN 0.403 nan 8.380 nan 0.000 0.422 209 N N 0.542 119.173 118.700 -0.115 0.000 2.635 209 N HA -0.099 4.641 4.740 0.000 0.000 0.191 209 N C 1.310 176.715 175.510 -0.174 0.000 1.155 209 N CA 0.466 53.441 53.050 -0.124 0.000 0.927 209 N CB 0.064 38.461 38.487 -0.150 0.000 0.976 209 N HN 0.191 nan 8.380 nan 0.000 0.448 210 R N -0.223 120.139 120.500 -0.230 0.000 2.316 210 R HA 0.354 4.694 4.340 0.000 0.000 0.201 210 R C 1.768 178.077 176.300 0.015 0.000 0.888 210 R CA 0.158 56.145 56.100 -0.188 0.000 1.041 210 R CB 0.224 30.280 30.300 -0.406 0.000 1.115 210 R HN 0.109 nan 8.270 nan 0.000 0.559 211 L N -0.807 120.424 121.223 0.014 0.000 2.269 211 L HA 0.078 4.418 4.340 0.000 0.000 0.200 211 L C 1.694 178.674 176.870 0.185 0.000 1.069 211 L CA 0.354 55.248 54.840 0.089 0.000 0.804 211 L CB -0.194 41.852 42.059 -0.021 0.000 0.987 211 L HN 0.138 nan 8.230 nan 0.000 0.468 212 M N -0.732 118.935 119.600 0.112 0.000 2.144 212 M HA -0.283 4.197 4.480 0.000 0.000 0.260 212 M C 2.314 178.671 176.300 0.095 0.000 1.067 212 M CA 2.037 57.394 55.300 0.094 0.000 1.095 212 M CB -0.978 31.660 32.600 0.063 0.000 1.365 212 M HN 0.256 nan 8.290 nan 0.000 0.406 213 Y N 0.535 120.833 120.300 -0.003 0.000 2.153 213 Y HA 0.020 4.570 4.550 0.000 0.000 0.289 213 Y C 2.345 178.246 175.900 0.001 0.000 1.119 213 Y CA 1.822 59.913 58.100 -0.014 0.000 1.116 213 Y CB -0.925 37.513 38.460 -0.037 0.000 1.004 213 Y HN 0.222 nan 8.280 nan 0.000 0.501 214 G N 1.278 110.165 108.800 0.145 0.000 2.507 214 G HA2 -0.342 3.618 3.960 0.000 0.000 0.221 214 G HA3 -0.342 3.618 3.960 0.000 0.000 0.221 214 G C 1.669 176.507 174.900 -0.103 0.000 1.119 214 G CA 1.353 46.493 45.100 0.066 0.000 0.751 214 G HN 0.560 nan 8.290 nan 0.000 0.574 215 L N 0.158 121.319 121.223 -0.104 0.000 2.049 215 L HA 0.292 4.632 4.340 0.000 0.000 0.203 215 L C 3.087 179.829 176.870 -0.213 0.000 1.074 215 L CA 1.587 56.283 54.840 -0.241 0.000 0.749 215 L CB -0.372 41.601 42.059 -0.143 0.000 0.907 215 L HN 0.195 nan 8.230 nan 0.000 0.439 216 A N -0.060 122.641 122.820 -0.199 0.000 2.084 216 A HA -0.232 4.088 4.320 0.000 0.000 0.221 216 A C 2.151 179.572 177.584 -0.271 0.000 1.161 216 A CA 1.929 53.844 52.037 -0.203 0.000 0.653 216 A CB -0.865 18.029 19.000 -0.177 0.000 0.802 216 A HN 0.538 nan 8.150 nan 0.000 0.457 217 L N -0.655 120.330 121.223 -0.396 0.000 2.044 217 L HA -0.031 4.309 4.340 0.000 0.000 0.205 217 L C 1.929 178.678 176.870 -0.203 0.000 1.075 217 L CA 1.930 56.553 54.840 -0.360 0.000 0.747 217 L CB -0.400 41.392 42.059 -0.445 0.000 0.903 217 L HN 0.113 nan 8.230 nan 0.000 0.435 218 K N -0.046 120.242 120.400 -0.187 0.000 2.439 218 K HA -0.135 4.185 4.320 0.000 0.000 0.197 218 K C 1.873 178.406 176.600 -0.111 0.000 1.041 218 K CA 0.757 56.963 56.287 -0.135 0.000 0.970 218 K CB 0.017 32.426 32.500 -0.151 0.000 0.773 218 K HN 0.584 nan 8.250 nan 0.000 0.479 219 E N 1.571 121.697 120.200 -0.123 0.000 2.028 219 E HA -0.175 4.175 4.350 0.000 0.000 0.191 219 E C 1.437 177.997 176.600 -0.066 0.000 0.988 219 E CA 1.059 57.406 56.400 -0.088 0.000 0.799 219 E CB 0.168 29.813 29.700 -0.092 0.000 0.755 219 E HN 0.276 nan 8.360 nan 0.000 0.447 220 E N -0.161 119.991 120.200 -0.080 0.000 2.085 220 E HA -0.179 4.171 4.350 0.000 0.000 0.194 220 E C 2.057 178.634 176.600 -0.040 0.000 0.994 220 E CA 0.822 57.187 56.400 -0.059 0.000 0.801 220 E CB -0.324 29.332 29.700 -0.073 0.000 0.743 220 E HN 0.461 nan 8.360 nan 0.000 0.453 221 G N 1.425 110.195 108.800 -0.050 0.000 2.513 221 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 221 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 221 G C 1.537 176.428 174.900 -0.015 0.000 1.160 221 G CA 0.797 45.877 45.100 -0.034 0.000 0.767 221 G HN 0.140 nan 8.290 nan 0.000 0.571 222 Q N 0.086 119.877 119.800 -0.015 0.000 2.016 222 Q HA 0.063 4.403 4.340 0.000 0.000 0.200 222 Q C 2.906 178.924 176.000 0.029 0.000 0.978 222 Q CA 0.763 56.569 55.803 0.005 0.000 0.833 222 Q CB -0.706 28.033 28.738 0.002 0.000 0.895 222 Q HN 0.522 nan 8.270 nan 0.000 0.427 223 L N 0.311 121.549 121.223 0.025 0.000 2.137 223 L HA -0.240 4.100 4.340 0.000 0.000 0.213 223 L C 2.323 179.239 176.870 0.076 0.000 1.085 223 L CA 0.863 55.734 54.840 0.051 0.000 0.760 223 L CB -0.443 41.629 42.059 0.021 0.000 0.893 223 L HN 0.221 nan 8.230 nan 0.000 0.434 224 L N -0.506 120.746 121.223 0.047 0.000 2.194 224 L HA 0.040 4.380 4.340 0.000 0.000 0.197 224 L C 1.078 177.976 176.870 0.046 0.000 1.106 224 L CA 1.523 56.395 54.840 0.053 0.000 0.785 224 L CB -0.521 41.555 42.059 0.029 0.000 0.960 224 L HN 0.348 nan 8.230 nan 0.000 0.465 225 N N 1.059 119.775 118.700 0.027 0.000 2.920 225 N HA 0.110 4.850 4.740 0.000 0.000 0.310 225 N C 0.287 175.808 175.510 0.019 0.000 1.384 225 N CA 0.011 53.072 53.050 0.018 0.000 1.083 225 N CB 0.343 38.836 38.487 0.010 0.000 1.389 225 N HN 0.203 nan 8.380 nan 0.000 0.521 226 G N 0.501 109.321 108.800 0.033 0.000 2.335 226 G HA2 -0.097 3.863 3.960 0.000 0.000 0.268 226 G HA3 -0.097 3.863 3.960 0.000 0.000 0.268 226 G C 0.902 175.815 174.900 0.023 0.000 1.228 226 G CA -0.273 44.849 45.100 0.036 0.000 0.968 226 G HN 0.265 nan 8.290 nan 0.000 0.459 227 D N 2.402 122.812 120.400 0.017 0.000 2.149 227 D HA -0.143 4.497 4.640 0.000 0.000 0.198 227 D C 2.198 178.505 176.300 0.012 0.000 0.990 227 D CA 1.920 55.927 54.000 0.011 0.000 0.839 227 D CB -0.049 40.757 40.800 0.010 0.000 0.948 227 D HN 0.748 nan 8.370 nan 0.000 0.460 228 G N -0.424 108.388 108.800 0.021 0.000 2.396 228 G HA2 -0.282 3.678 3.960 0.000 0.000 0.242 228 G HA3 -0.282 3.678 3.960 0.000 0.000 0.242 228 G C 0.643 175.553 174.900 0.018 0.000 1.069 228 G CA 0.804 45.917 45.100 0.023 0.000 0.633 228 G HN 0.440 nan 8.290 nan 0.000 0.517 229 T N 1.689 116.251 114.554 0.012 0.000 2.851 229 T HA 0.542 4.892 4.350 0.000 0.000 0.298 229 T C 1.458 176.165 174.700 0.011 0.000 0.977 229 T CA 1.355 63.461 62.100 0.010 0.000 1.126 229 T CB 0.957 69.830 68.868 0.007 0.000 0.916 229 T HN 2.036 nan 8.240 nan 0.000 0.529 230 G N 4.193 112.999 108.800 0.010 0.000 2.557 230 G HA2 -0.300 3.660 3.960 0.000 0.000 0.292 230 G HA3 -0.300 3.660 3.960 0.000 0.000 0.292 230 G C 0.661 175.569 174.900 0.013 0.000 1.162 230 G CA 0.495 45.601 45.100 0.011 0.000 0.964 230 G HN 0.701 nan 8.290 nan 0.000 0.541 231 D N 1.487 121.896 120.400 0.014 0.000 2.262 231 D HA 0.018 4.658 4.640 0.000 0.000 0.212 231 D C 0.770 177.080 176.300 0.018 0.000 0.964 231 D CA 0.132 54.141 54.000 0.015 0.000 0.875 231 D CB -0.323 40.486 40.800 0.015 0.000 0.996 231 D HN 0.430 nan 8.370 nan 0.000 0.497 232 N N 2.175 120.885 118.700 0.016 0.000 2.301 232 N HA -0.028 4.712 4.740 0.000 0.000 0.267 232 N C 0.533 176.061 175.510 0.029 0.000 1.304 232 N CA 0.310 53.370 53.050 0.018 0.000 0.851 232 N CB 1.168 39.664 38.487 0.015 0.000 1.070 232 N HN 0.198 nan 8.380 nan 0.000 0.483 233 L N 1.364 122.609 121.223 0.036 0.000 2.499 233 L HA -0.060 4.280 4.340 0.000 0.000 0.281 233 L C 1.325 178.239 176.870 0.074 0.000 1.234 233 L CA 0.390 55.265 54.840 0.058 0.000 0.839 233 L CB 0.262 42.358 42.059 0.062 0.000 1.104 233 L HN 0.498 nan 8.230 nan 0.000 0.500 234 E N 1.535 121.800 120.200 0.109 0.000 1.856 234 E HA 0.164 4.514 4.350 0.000 0.000 0.263 234 E C 0.298 177.004 176.600 0.177 0.000 1.137 234 E CA -0.408 56.056 56.400 0.107 0.000 1.007 234 E CB 0.334 30.098 29.700 0.105 0.000 1.117 234 E HN 0.666 nan 8.360 nan 0.000 0.438 235 G N 2.429 111.302 108.800 0.122 0.000 2.732 235 G HA2 -0.078 3.882 3.960 0.000 0.000 0.244 235 G HA3 -0.078 3.882 3.960 0.000 0.000 0.244 235 G C 1.053 176.007 174.900 0.090 0.000 1.226 235 G CA -0.493 44.696 45.100 0.148 0.000 0.860 235 G HN 0.587 nan 8.290 nan 0.000 0.583 236 L N 0.428 121.744 121.223 0.154 0.000 1.978 236 L HA -0.246 4.094 4.340 0.000 0.000 0.218 236 L C 2.824 179.675 176.870 -0.033 0.000 1.075 236 L CA 1.797 56.692 54.840 0.091 0.000 0.767 236 L CB -0.455 41.723 42.059 0.199 0.000 0.890 236 L HN 0.475 nan 8.230 nan 0.000 0.434 237 N N -0.095 118.606 118.700 0.001 0.000 2.094 237 N HA -0.223 4.517 4.740 0.000 0.000 0.191 237 N C 1.751 177.226 175.510 -0.058 0.000 1.023 237 N CA 1.272 54.304 53.050 -0.029 0.000 0.857 237 N CB -0.288 38.191 38.487 -0.014 0.000 1.013 237 N HN 0.190 nan 8.380 nan 0.000 0.426 238 K N 0.732 121.097 120.400 -0.058 0.000 2.025 238 K HA 0.060 4.380 4.320 0.000 0.000 0.207 238 K C 1.827 178.364 176.600 -0.105 0.000 1.049 238 K CA 0.708 56.956 56.287 -0.064 0.000 0.933 238 K CB -0.598 31.876 32.500 -0.043 0.000 0.714 238 K HN -0.059 nan 8.250 nan 0.000 0.438 239 V N 1.240 121.039 119.914 -0.191 0.000 2.358 239 V HA -0.017 4.103 4.120 0.000 0.000 0.246 239 V C 0.926 176.906 176.094 -0.190 0.000 1.047 239 V CA 0.990 63.131 62.300 -0.265 0.000 1.035 239 V CB -0.790 30.639 31.823 -0.656 0.000 0.658 239 V HN 0.481 nan 8.190 nan 0.000 0.452 240 A N 0.417 123.137 122.820 -0.168 0.000 2.587 240 A HA 0.147 4.467 4.320 0.000 0.000 0.233 240 A C 0.664 178.194 177.584 -0.091 0.000 1.049 240 A CA 0.553 52.518 52.037 -0.121 0.000 0.754 240 A CB -0.291 18.653 19.000 -0.093 0.000 0.977 240 A HN 0.432 nan 8.150 nan 0.000 0.509 241 T N 2.197 116.702 114.554 -0.081 0.000 2.907 241 T HA 0.470 4.820 4.350 0.000 0.000 0.298 241 T C 0.804 175.479 174.700 -0.041 0.000 1.017 241 T CA 0.403 62.466 62.100 -0.061 0.000 1.118 241 T CB 0.923 69.753 68.868 -0.064 0.000 0.948 241 T HN 1.142 nan 8.240 nan 0.000 0.531 242 A N 2.755 125.557 122.820 -0.029 0.000 2.483 242 A HA 0.300 4.620 4.320 0.000 0.000 0.238 242 A C -0.155 177.452 177.584 0.038 0.000 1.070 242 A CA -0.362 51.675 52.037 -0.000 0.000 0.770 242 A CB -0.230 18.770 19.000 -0.000 0.000 1.008 242 A HN 0.830 nan 8.150 nan 0.000 0.497 243 Y N 0.832 121.104 120.300 -0.047 0.000 2.411 243 Y HA 0.262 4.812 4.550 0.000 0.000 0.333 243 Y C 0.303 176.214 175.900 0.018 0.000 1.186 243 Y CA 0.034 58.138 58.100 0.008 0.000 1.381 243 Y CB 0.585 39.078 38.460 0.054 0.000 1.273 243 Y HN 0.728 nan 8.280 nan 0.000 0.546 244 D N 3.553 123.540 120.400 -0.689 0.000 2.393 244 D HA 0.124 4.764 4.640 0.000 0.000 0.232 244 D C 0.652 176.622 176.300 -0.551 0.000 1.192 244 D CA 0.186 53.890 54.000 -0.493 0.000 0.882 244 D CB 0.830 41.405 40.800 -0.376 0.000 1.038 244 D HN 0.732 nan 8.370 nan 0.000 0.499 245 T N 0.978 115.433 114.554 -0.165 0.000 2.897 245 T HA -0.186 4.164 4.350 0.000 0.000 0.271 245 T C 1.943 176.622 174.700 -0.035 0.000 1.084 245 T CA 1.076 63.188 62.100 0.019 0.000 1.123 245 T CB -0.084 68.829 68.868 0.075 0.000 0.865 245 T HN 0.367 nan 8.240 nan 0.000 0.496 246 S N 0.784 116.427 115.700 -0.096 0.000 2.400 246 S HA -0.011 4.459 4.470 0.000 0.000 0.232 246 S C 1.903 176.434 174.600 -0.115 0.000 1.025 246 S CA 0.738 58.888 58.200 -0.083 0.000 0.993 246 S CB -0.452 62.699 63.200 -0.082 0.000 0.808 246 S HN 0.484 nan 8.310 nan 0.000 0.478 247 L N 1.303 122.411 121.223 -0.192 0.000 2.141 247 L HA -0.017 4.323 4.340 0.000 0.000 0.209 247 L C 0.658 177.347 176.870 -0.300 0.000 1.094 247 L CA 0.314 54.979 54.840 -0.293 0.000 0.763 247 L CB -0.620 41.223 42.059 -0.359 0.000 0.908 247 L HN 0.236 nan 8.230 nan 0.000 0.437 248 N N 1.598 120.270 118.700 -0.048 0.000 2.414 248 N HA 0.146 4.886 4.740 0.000 0.000 0.268 248 N C -0.050 175.488 175.510 0.045 0.000 1.286 248 N CA 0.358 53.468 53.050 0.099 0.000 0.896 248 N CB 0.863 39.453 38.487 0.172 0.000 1.093 248 N HN 0.139 nan 8.380 nan 0.000 0.480 249 A N 1.840 124.715 122.820 0.091 0.000 2.288 249 A HA 0.578 4.898 4.320 0.000 0.000 0.328 249 A C 0.443 178.074 177.584 0.078 0.000 1.123 249 A CA -0.724 51.352 52.037 0.064 0.000 0.861 249 A CB 0.479 19.520 19.000 0.068 0.000 1.272 249 A HN 0.585 nan 8.150 nan 0.000 0.490 250 T N -1.724 112.863 114.554 0.054 0.000 2.907 250 T HA 0.473 4.823 4.350 0.000 0.000 0.298 250 T C 1.039 175.771 174.700 0.054 0.000 1.017 250 T CA 0.516 62.647 62.100 0.050 0.000 1.118 250 T CB 0.858 69.748 68.868 0.035 0.000 0.948 250 T HN 2.463 nan 8.240 nan 0.000 0.531 251 G N 1.947 110.779 108.800 0.052 0.000 2.160 251 G HA2 -0.182 3.778 3.960 0.000 0.000 0.251 251 G HA3 -0.182 3.778 3.960 0.000 0.000 0.251 251 G C -0.308 174.627 174.900 0.059 0.000 1.008 251 G CA -0.028 45.102 45.100 0.050 0.000 0.724 251 G HN 0.888 nan 8.290 nan 0.000 0.514 252 D N 0.367 120.810 120.400 0.071 0.000 2.283 252 D HA 0.587 5.227 4.640 0.000 0.000 0.248 252 D C 1.370 177.706 176.300 0.060 0.000 1.072 252 D CA 0.671 54.715 54.000 0.073 0.000 0.929 252 D CB 1.283 42.145 40.800 0.104 0.000 1.182 252 D HN 0.405 nan 8.370 nan 0.000 0.433 253 T N -1.663 112.925 114.554 0.056 0.000 2.891 253 T HA 0.329 4.679 4.350 0.000 0.000 0.294 253 T C 1.221 175.953 174.700 0.054 0.000 1.065 253 T CA -0.456 61.684 62.100 0.067 0.000 0.936 253 T CB 0.990 69.909 68.868 0.085 0.000 1.415 253 T HN 0.218 nan 8.240 nan 0.000 0.572 254 R N -0.434 120.124 120.500 0.097 0.000 2.119 254 R HA 0.172 4.512 4.340 0.000 0.000 0.222 254 R C 2.685 179.027 176.300 0.070 0.000 1.088 254 R CA 0.888 57.060 56.100 0.121 0.000 0.984 254 R CB -0.675 29.840 30.300 0.357 0.000 0.884 254 R HN 0.753 nan 8.270 nan 0.000 0.447 255 A N 1.380 124.288 122.820 0.147 0.000 1.969 255 A HA -0.163 4.157 4.320 0.000 0.000 0.218 255 A C 1.315 179.043 177.584 0.241 0.000 1.169 255 A CA 1.610 53.794 52.037 0.244 0.000 0.635 255 A CB -0.278 18.890 19.000 0.280 0.000 0.810 255 A HN 0.157 nan 8.150 nan 0.000 0.445 256 D N 0.088 120.531 120.400 0.072 0.000 2.123 256 D HA -0.135 4.505 4.640 0.000 0.000 0.196 256 D C 1.745 177.765 176.300 -0.466 0.000 0.992 256 D CA 1.322 55.228 54.000 -0.156 0.000 0.833 256 D CB -0.217 40.503 40.800 -0.134 0.000 0.954 256 D HN 0.521 nan 8.370 nan 0.000 0.455 257 I N 0.119 120.520 120.570 -0.282 0.000 2.142 257 I HA -0.252 3.918 4.170 0.000 0.000 0.240 257 I C 1.880 177.854 176.117 -0.238 0.000 1.078 257 I CA 0.723 61.869 61.300 -0.256 0.000 1.343 257 I CB -0.227 37.471 38.000 -0.503 0.000 1.046 257 I HN 0.008 nan 8.210 nan 0.000 0.405 258 I N 1.276 121.683 120.570 -0.273 0.000 2.248 258 I HA -0.288 3.882 4.170 0.000 0.000 0.248 258 I C 2.679 178.799 176.117 0.005 0.000 1.107 258 I CA 1.689 62.914 61.300 -0.125 0.000 1.373 258 I CB -0.867 37.170 38.000 0.062 0.000 1.055 258 I HN 0.171 nan 8.210 nan 0.000 0.418 259 A N -0.369 122.382 122.820 -0.114 0.000 1.877 259 A HA -0.236 4.084 4.320 0.000 0.000 0.216 259 A C 2.243 179.741 177.584 -0.144 0.000 1.186 259 A CA 1.719 53.476 52.037 -0.466 0.000 0.620 259 A CB -0.875 17.590 19.000 -0.892 0.000 0.822 259 A HN 0.443 nan 8.150 nan 0.000 0.443 260 H N -0.009 119.063 119.070 0.003 0.000 2.319 260 H HA -0.061 4.495 4.556 0.000 0.000 0.299 260 H C 2.578 178.055 175.328 0.248 0.000 1.092 260 H CA 1.322 57.458 56.048 0.147 0.000 1.302 260 H CB -0.960 28.940 29.762 0.230 0.000 1.373 260 H HN 0.502 nan 8.280 nan 0.000 0.497 261 A N 1.264 124.356 122.820 0.454 0.000 1.873 261 A HA -0.176 4.144 4.320 0.000 0.000 0.218 261 A C 2.721 180.447 177.584 0.237 0.000 1.193 261 A CA 1.833 54.135 52.037 0.441 0.000 0.629 261 A CB -1.028 18.247 19.000 0.457 0.000 0.826 261 A HN 0.351 nan 8.150 nan 0.000 0.447 262 I N -1.630 119.046 120.570 0.177 0.000 2.194 262 I HA -0.322 3.849 4.170 0.000 0.000 0.246 262 I C 2.527 178.707 176.117 0.106 0.000 1.093 262 I CA 2.100 63.475 61.300 0.125 0.000 1.355 262 I CB -0.523 37.528 38.000 0.086 0.000 1.046 262 I HN 0.625 nan 8.210 nan 0.000 0.413 263 Y N 1.732 122.049 120.300 0.028 0.000 2.145 263 Y HA -0.315 4.235 4.550 0.000 0.000 0.286 263 Y C 2.628 178.538 175.900 0.017 0.000 1.145 263 Y CA 1.914 60.019 58.100 0.007 0.000 1.148 263 Y CB -0.786 37.671 38.460 -0.006 0.000 0.981 263 Y HN 0.171 nan 8.280 nan 0.000 0.507 264 Q N -0.188 119.375 119.800 -0.395 0.000 2.297 264 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 264 Q C 1.951 177.785 176.000 -0.278 0.000 0.981 264 Q CA 1.910 57.435 55.803 -0.462 0.000 0.876 264 Q CB -0.140 28.484 28.738 -0.189 0.000 0.921 264 Q HN 0.489 nan 8.270 nan 0.000 0.446 265 V N -0.030 119.803 119.914 -0.135 0.000 2.379 265 V HA -0.207 3.913 4.120 0.000 0.000 0.245 265 V C 2.098 178.157 176.094 -0.058 0.000 1.044 265 V CA 2.044 64.307 62.300 -0.062 0.000 1.036 265 V CB -0.728 31.099 31.823 0.006 0.000 0.664 265 V HN 0.431 nan 8.190 nan 0.000 0.453 266 T N -0.160 114.341 114.554 -0.089 0.000 2.897 266 T HA -0.200 4.150 4.350 0.000 0.000 0.271 266 T C 1.605 176.253 174.700 -0.086 0.000 1.084 266 T CA 1.243 63.314 62.100 -0.048 0.000 1.123 266 T CB -0.306 68.566 68.868 0.007 0.000 0.865 266 T HN 0.609 nan 8.240 nan 0.000 0.496 267 E N 1.216 121.295 120.200 -0.201 0.000 2.409 267 E HA -0.079 4.271 4.350 0.000 0.000 0.198 267 E C 2.277 178.844 176.600 -0.055 0.000 1.024 267 E CA 1.097 57.400 56.400 -0.161 0.000 0.861 267 E CB -0.068 29.486 29.700 -0.243 0.000 0.788 267 E HN 0.630 nan 8.360 nan 0.000 0.521 268 S N -0.034 115.669 115.700 0.005 0.000 2.503 268 S HA -0.012 4.458 4.470 0.000 0.000 0.217 268 S C 0.814 175.569 174.600 0.259 0.000 0.999 268 S CA 0.441 58.710 58.200 0.116 0.000 0.914 268 S CB 0.436 63.700 63.200 0.107 0.000 0.782 268 S HN 0.142 nan 8.310 nan 0.000 0.520 269 E N -0.959 119.313 120.200 0.121 0.000 3.435 269 E HA -0.113 4.237 4.350 0.000 0.000 0.312 269 E C -1.360 175.111 176.600 -0.216 0.000 0.869 269 E CA 0.390 56.762 56.400 -0.046 0.000 1.112 269 E CB -2.109 27.515 29.700 -0.127 0.000 1.561 269 E HN 0.640 nan 8.360 nan 0.000 0.417 270 F N 0.348 120.275 119.950 -0.038 0.000 2.529 270 F HA 0.471 4.998 4.527 0.000 0.000 0.320 270 F C 0.607 176.396 175.800 -0.019 0.000 1.118 270 F CA -0.359 57.625 58.000 -0.027 0.000 0.915 270 F CB 1.763 40.741 39.000 -0.037 0.000 1.161 270 F HN -0.026 nan 8.300 nan 0.000 0.445 271 S N 1.987 117.768 115.700 0.136 0.000 2.528 271 S HA 0.713 5.183 4.470 0.000 0.000 0.277 271 S C 0.103 174.776 174.600 0.121 0.000 1.297 271 S CA -0.856 57.405 58.200 0.102 0.000 1.052 271 S CB 1.093 64.335 63.200 0.070 0.000 0.917 271 S HN 0.862 nan 8.310 nan 0.000 0.492 272 A N 2.589 125.475 122.820 0.110 0.000 2.406 272 A HA 0.541 4.861 4.320 0.000 0.000 0.243 272 A C 1.130 178.803 177.584 0.149 0.000 1.082 272 A CA -0.115 51.996 52.037 0.123 0.000 0.786 272 A CB 0.118 19.199 19.000 0.134 0.000 1.029 272 A HN 1.629 nan 8.150 nan 0.000 0.495 273 S N -0.382 115.441 115.700 0.204 0.000 2.728 273 S HA 0.526 4.996 4.470 0.000 0.000 0.257 273 S C 0.469 175.176 174.600 0.177 0.000 1.060 273 S CA 0.411 58.720 58.200 0.181 0.000 1.126 273 S CB -0.048 63.254 63.200 0.169 0.000 1.099 273 S HN 1.999 nan 8.310 nan 0.000 0.617 274 G N 0.721 109.682 108.800 0.269 0.000 2.673 274 G HA2 0.639 4.599 3.960 0.000 0.000 0.292 274 G HA3 0.639 4.599 3.960 0.000 0.000 0.292 274 G C -1.878 173.150 174.900 0.213 0.000 1.450 274 G CA -0.831 44.347 45.100 0.129 0.000 0.837 274 G HN 0.279 nan 8.290 nan 0.000 0.505 275 I N 0.225 120.834 120.570 0.065 0.000 2.582 275 I HA 0.534 4.704 4.170 0.000 0.000 0.292 275 I C -0.722 175.400 176.117 0.009 0.000 1.066 275 I CA -1.225 60.146 61.300 0.118 0.000 1.053 275 I CB 2.499 40.568 38.000 0.114 0.000 1.241 275 I HN 0.181 nan 8.210 nan 0.000 0.421 276 V N 6.902 126.871 119.914 0.092 0.000 2.443 276 V HA 0.557 4.677 4.120 0.000 0.000 0.293 276 V C -0.574 175.593 176.094 0.122 0.000 1.021 276 V CA -0.376 61.944 62.300 0.032 0.000 0.848 276 V CB 1.664 33.488 31.823 0.002 0.000 0.998 276 V HN 0.426 nan 8.190 nan 0.000 0.424 277 L N 3.221 124.485 121.223 0.067 0.000 2.415 277 L HA 0.578 4.918 4.340 0.000 0.000 0.256 277 L C -0.019 176.888 176.870 0.061 0.000 1.010 277 L CA -0.669 54.240 54.840 0.115 0.000 0.826 277 L CB 1.489 43.644 42.059 0.160 0.000 1.405 277 L HN 0.459 nan 8.230 nan 0.000 0.410 278 N N 1.736 120.467 118.700 0.052 0.000 2.468 278 N HA 0.104 4.844 4.740 0.000 0.000 0.265 278 N C -1.904 173.648 175.510 0.070 0.000 1.199 278 N CA -1.129 51.941 53.050 0.034 0.000 0.928 278 N CB 1.531 40.022 38.487 0.007 0.000 1.059 278 N HN 0.351 nan 8.380 nan 0.000 0.467 279 P HA -0.225 nan 4.420 nan 0.000 0.220 279 P C 1.253 178.647 177.300 0.157 0.000 1.155 279 P CA 1.604 64.798 63.100 0.157 0.000 0.880 279 P CB 0.151 31.903 31.700 0.086 0.000 0.790 280 R N -0.493 120.045 120.500 0.062 0.000 2.091 280 R HA -0.152 4.188 4.340 0.000 0.000 0.238 280 R C 1.839 178.161 176.300 0.036 0.000 1.136 280 R CA 1.891 58.011 56.100 0.033 0.000 0.959 280 R CB -0.560 29.736 30.300 -0.008 0.000 0.856 280 R HN 0.181 nan 8.270 nan 0.000 0.437 281 D N -0.313 120.079 120.400 -0.012 0.000 2.084 281 D HA -0.249 4.391 4.640 0.000 0.000 0.196 281 D C 1.633 177.906 176.300 -0.046 0.000 0.985 281 D CA 1.137 55.068 54.000 -0.116 0.000 0.826 281 D CB -0.635 39.996 40.800 -0.282 0.000 0.978 281 D HN 0.458 nan 8.370 nan 0.000 0.456 282 W N 2.063 123.297 121.300 -0.110 0.000 2.321 282 W HA -0.302 4.358 4.660 0.000 0.000 0.306 282 W C 2.178 178.626 176.519 -0.119 0.000 1.217 282 W CA 1.750 59.036 57.345 -0.099 0.000 1.257 282 W CB -0.502 28.920 29.460 -0.062 0.000 1.145 282 W HN 0.135 nan 8.180 nan 0.000 0.509 283 H N 1.279 120.126 119.070 -0.372 0.000 2.267 283 H HA -0.200 4.356 4.556 0.000 0.000 0.297 283 H C 1.952 176.996 175.328 -0.473 0.000 1.080 283 H CA 2.750 58.506 56.048 -0.487 0.000 1.278 283 H CB -0.897 28.734 29.762 -0.219 0.000 1.365 283 H HN -0.026 nan 8.280 nan 0.000 0.489 284 N N 0.133 118.584 118.700 -0.415 0.000 2.519 284 N HA -0.102 4.638 4.740 0.000 0.000 0.186 284 N C 1.799 177.085 175.510 -0.374 0.000 1.062 284 N CA 1.155 53.971 53.050 -0.390 0.000 0.910 284 N CB 0.056 38.444 38.487 -0.166 0.000 0.958 284 N HN 0.527 nan 8.380 nan 0.000 0.445 285 I N 0.351 120.646 120.570 -0.459 0.000 2.429 285 I HA -0.064 4.106 4.170 0.000 0.000 0.247 285 I C 2.194 177.878 176.117 -0.723 0.000 1.099 285 I CA 0.335 61.384 61.300 -0.419 0.000 1.422 285 I CB -0.217 37.603 38.000 -0.300 0.000 1.112 285 I HN -0.023 nan 8.210 nan 0.000 0.430 286 A N 0.884 122.985 122.820 -1.200 0.000 2.076 286 A HA -0.076 4.244 4.320 0.000 0.000 0.220 286 A C 1.798 178.925 177.584 -0.762 0.000 1.160 286 A CA 1.081 52.284 52.037 -1.390 0.000 0.653 286 A CB -0.671 17.522 19.000 -1.345 0.000 0.801 286 A HN 0.426 nan 8.150 nan 0.000 0.455 287 L N 0.541 121.380 121.223 -0.641 0.000 3.001 287 L HA 0.284 4.624 4.340 0.000 0.000 0.234 287 L C -0.448 176.331 176.870 -0.152 0.000 1.321 287 L CA -0.355 54.205 54.840 -0.467 0.000 1.138 287 L CB -0.407 41.340 42.059 -0.521 0.000 1.503 287 L HN 0.263 nan 8.230 nan 0.000 0.487 288 L N 0.865 122.066 121.223 -0.037 0.000 2.375 288 L HA 0.356 4.696 4.340 0.000 0.000 0.271 288 L C -0.081 176.906 176.870 0.195 0.000 1.107 288 L CA -0.224 54.668 54.840 0.086 0.000 0.806 288 L CB 1.276 43.411 42.059 0.127 0.000 1.146 288 L HN 0.238 nan 8.230 nan 0.000 0.447 289 K N 0.666 121.144 120.400 0.130 0.000 2.426 289 K HA 0.356 4.676 4.320 0.000 0.000 0.251 289 K C -1.252 175.369 176.600 0.034 0.000 0.941 289 K CA -0.967 55.373 56.287 0.087 0.000 0.808 289 K CB 1.837 34.352 32.500 0.025 0.000 1.265 289 K HN 0.506 nan 8.250 nan 0.000 0.432 290 D N 0.148 120.552 120.400 0.006 0.000 2.398 290 D HA 0.019 4.659 4.640 0.000 0.000 0.247 290 D C 0.197 176.490 176.300 -0.012 0.000 1.227 290 D CA -0.503 53.496 54.000 -0.002 0.000 0.980 290 D CB 0.361 41.153 40.800 -0.013 0.000 1.106 290 D HN 0.350 nan 8.370 nan 0.000 0.493 291 N N -0.648 118.047 118.700 -0.008 0.000 2.635 291 N HA -0.075 4.665 4.740 0.000 0.000 0.191 291 N C 0.495 175.991 175.510 -0.023 0.000 1.155 291 N CA 0.481 53.524 53.050 -0.011 0.000 0.927 291 N CB 0.083 38.567 38.487 -0.005 0.000 0.976 291 N HN 0.351 nan 8.380 nan 0.000 0.448 292 E N -1.578 118.602 120.200 -0.034 0.000 2.460 292 E HA 0.204 4.554 4.350 0.000 0.000 0.200 292 E C 1.387 177.945 176.600 -0.071 0.000 1.011 292 E CA 0.371 56.743 56.400 -0.045 0.000 0.912 292 E CB 0.536 30.211 29.700 -0.042 0.000 0.953 292 E HN 0.314 nan 8.360 nan 0.000 0.494 293 G N 1.432 110.179 108.800 -0.088 0.000 2.284 293 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 293 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 293 G C 0.535 175.281 174.900 -0.257 0.000 1.009 293 G CA -0.341 44.670 45.100 -0.148 0.000 0.625 293 G HN 0.048 nan 8.290 nan 0.000 0.501 294 R N 0.406 120.790 120.500 -0.194 0.000 2.679 294 R HA 0.314 4.654 4.340 0.000 0.000 0.268 294 R C 0.092 176.291 176.300 -0.170 0.000 1.044 294 R CA -0.057 55.915 56.100 -0.213 0.000 1.105 294 R CB -0.083 30.158 30.300 -0.099 0.000 0.989 294 R HN 0.448 nan 8.270 nan 0.000 0.447 295 Y N 1.663 121.954 120.300 -0.014 0.000 2.336 295 Y HA -0.002 4.548 4.550 0.000 0.000 0.331 295 Y C 1.910 177.808 175.900 -0.004 0.000 1.211 295 Y CA -0.852 57.247 58.100 -0.001 0.000 1.346 295 Y CB 0.709 39.170 38.460 0.002 0.000 1.271 295 Y HN 0.335 nan 8.280 nan 0.000 0.538 296 I N 0.507 121.205 120.570 0.213 0.000 2.494 296 I HA -0.166 4.004 4.170 0.000 0.000 0.250 296 I C 1.472 177.511 176.117 -0.130 0.000 1.112 296 I CA 1.116 62.411 61.300 -0.008 0.000 1.438 296 I CB -0.998 36.940 38.000 -0.103 0.000 1.111 296 I HN 0.585 nan 8.210 nan 0.000 0.431 297 F N 1.413 121.332 119.950 -0.053 0.000 2.270 297 F HA 0.372 4.899 4.527 0.000 0.000 0.295 297 F C 1.374 177.158 175.800 -0.027 0.000 1.087 297 F CA 0.466 58.424 58.000 -0.070 0.000 1.365 297 F CB -0.357 38.567 39.000 -0.127 0.000 1.056 297 F HN 0.097 nan 8.300 nan 0.000 0.506 298 G N -0.638 108.266 108.800 0.173 0.000 2.682 298 G HA2 0.437 4.397 3.960 0.000 0.000 0.300 298 G HA3 0.437 4.397 3.960 0.000 0.000 0.300 298 G C -0.611 174.378 174.900 0.148 0.000 1.396 298 G CA -0.438 44.736 45.100 0.122 0.000 1.104 298 G HN 0.295 nan 8.290 nan 0.000 0.587 299 G N 2.501 111.394 108.800 0.155 0.000 2.340 299 G HA2 0.424 4.384 3.960 0.000 0.000 0.245 299 G HA3 0.424 4.384 3.960 0.000 0.000 0.245 299 G C -0.526 174.467 174.900 0.155 0.000 1.294 299 G CA -0.462 44.754 45.100 0.192 0.000 0.896 299 G HN 0.414 nan 8.290 nan 0.000 0.522 300 P HA -0.342 nan 4.420 nan 0.000 0.230 300 P C 1.857 179.177 177.300 0.033 0.000 1.124 300 P CA 1.950 65.117 63.100 0.111 0.000 0.985 300 P CB 0.154 31.933 31.700 0.132 0.000 0.774 301 Q N -0.864 118.961 119.800 0.042 0.000 2.062 301 Q HA -0.116 4.224 4.340 0.000 0.000 0.209 301 Q C 1.033 177.052 176.000 0.031 0.000 0.996 301 Q CA 1.637 57.457 55.803 0.028 0.000 0.859 301 Q CB -0.951 27.808 28.738 0.034 0.000 0.920 301 Q HN 0.296 nan 8.270 nan 0.000 0.415 302 A N -0.945 121.907 122.820 0.053 0.000 2.409 302 A HA 0.149 4.469 4.320 0.000 0.000 0.246 302 A C 0.320 177.956 177.584 0.086 0.000 1.099 302 A CA -0.306 51.783 52.037 0.087 0.000 0.789 302 A CB -0.145 18.912 19.000 0.095 0.000 1.053 302 A HN 0.382 nan 8.150 nan 0.000 0.503 303 F N 0.072 120.030 119.950 0.014 0.000 2.261 303 F HA 0.436 4.963 4.527 0.000 0.000 0.262 303 F C 1.275 177.078 175.800 0.004 0.000 1.304 303 F CA 1.625 59.630 58.000 0.009 0.000 1.054 303 F CB 0.093 39.105 39.000 0.020 0.000 0.988 303 F HN 0.639 nan 8.300 nan 0.000 0.551 304 T N 0.720 115.612 114.554 0.563 0.000 3.800 304 T HA 0.147 4.497 4.350 0.000 0.000 0.225 304 T C -1.087 173.817 174.700 0.340 0.000 0.585 304 T CA -0.079 62.221 62.100 0.334 0.000 0.906 304 T CB -1.432 67.526 68.868 0.149 0.000 1.348 304 T HN 0.746 nan 8.240 nan 0.000 0.489 305 S N 4.075 119.896 115.700 0.202 0.000 2.568 305 S HA 0.260 4.730 4.470 0.000 0.000 0.282 305 S C 0.703 175.431 174.600 0.214 0.000 1.338 305 S CA -0.510 57.759 58.200 0.115 0.000 1.045 305 S CB 0.502 63.732 63.200 0.049 0.000 0.873 305 S HN 0.654 nan 8.310 nan 0.000 0.516 306 N N 1.841 120.614 118.700 0.121 0.000 3.193 306 N HA 0.274 5.014 4.740 0.000 0.000 0.312 306 N C -0.823 174.661 175.510 -0.044 0.000 1.261 306 N CA 0.273 53.340 53.050 0.028 0.000 1.208 306 N CB -0.658 37.752 38.487 -0.128 0.000 1.471 306 N HN 0.592 nan 8.380 nan 0.000 0.548 307 I N 0.822 121.452 120.570 0.101 0.000 2.569 307 I HA 0.373 4.543 4.170 0.000 0.000 0.290 307 I C -0.513 175.715 176.117 0.184 0.000 1.088 307 I CA -0.597 60.755 61.300 0.085 0.000 1.047 307 I CB 2.268 40.313 38.000 0.075 0.000 1.237 307 I HN -0.028 nan 8.210 nan 0.000 0.421 308 M N 6.154 125.842 119.600 0.148 0.000 2.267 308 M HA 0.331 4.811 4.480 0.000 0.000 0.289 308 M C -1.462 174.958 176.300 0.200 0.000 1.043 308 M CA -0.006 55.390 55.300 0.161 0.000 0.928 308 M CB 1.432 34.196 32.600 0.272 0.000 1.613 308 M HN 0.671 nan 8.290 nan 0.000 0.450 309 W N 4.205 125.582 121.300 0.128 0.000 5.538 309 W HA -0.204 4.456 4.660 0.000 0.000 0.377 309 W C 1.133 177.694 176.519 0.071 0.000 1.406 309 W CA 0.903 58.297 57.345 0.081 0.000 0.940 309 W CB -1.884 27.626 29.460 0.084 0.000 2.536 309 W HN 1.225 nan 8.180 nan 0.000 1.504 310 G N -1.341 107.598 108.800 0.231 0.000 2.212 310 G HA2 -0.341 3.619 3.960 0.000 0.000 0.266 310 G HA3 -0.341 3.619 3.960 0.000 0.000 0.266 310 G C 0.140 175.123 174.900 0.138 0.000 0.978 310 G CA 0.384 45.581 45.100 0.162 0.000 0.632 310 G HN 0.384 nan 8.290 nan 0.000 0.537 311 L N 0.723 122.044 121.223 0.163 0.000 2.331 311 L HA 0.482 4.822 4.340 0.000 0.000 0.275 311 L C -2.241 174.670 176.870 0.069 0.000 1.022 311 L CA -2.359 52.555 54.840 0.123 0.000 0.812 311 L CB 1.917 44.071 42.059 0.159 0.000 1.257 311 L HN -0.166 nan 8.230 nan 0.000 0.435 312 P HA 0.085 nan 4.420 nan 0.000 0.271 312 P C -0.833 176.406 177.300 -0.101 0.000 1.216 312 P CA -0.184 62.891 63.100 -0.042 0.000 0.771 312 P CB 0.864 32.537 31.700 -0.045 0.000 0.864 313 V N 4.501 124.284 119.914 -0.218 0.000 2.481 313 V HA 0.304 4.424 4.120 0.000 0.000 0.286 313 V C 0.242 176.103 176.094 -0.388 0.000 1.042 313 V CA -0.466 61.605 62.300 -0.382 0.000 0.928 313 V CB 1.820 33.139 31.823 -0.841 0.000 0.986 313 V HN 0.205 nan 8.190 nan 0.000 0.462 314 V N 6.466 126.185 119.914 -0.325 0.000 2.357 314 V HA 0.360 4.480 4.120 0.000 0.000 0.281 314 V C -2.605 173.346 176.094 -0.238 0.000 1.015 314 V CA -1.559 60.582 62.300 -0.265 0.000 0.827 314 V CB 1.640 33.331 31.823 -0.220 0.000 1.018 314 V HN 0.783 nan 8.190 nan 0.000 0.432 315 P HA 0.523 nan 4.420 nan 0.000 0.293 315 P C -0.591 176.663 177.300 -0.077 0.000 1.313 315 P CA -0.115 62.895 63.100 -0.150 0.000 0.787 315 P CB 1.063 32.677 31.700 -0.144 0.000 0.910 316 T N 2.738 117.265 114.554 -0.045 0.000 2.971 316 T HA 0.223 4.573 4.350 0.000 0.000 0.304 316 T C 0.829 175.522 174.700 -0.011 0.000 1.038 316 T CA -0.793 61.288 62.100 -0.031 0.000 1.007 316 T CB 1.720 70.560 68.868 -0.047 0.000 1.055 316 T HN 0.188 nan 8.240 nan 0.000 0.451 317 K N 1.308 121.705 120.400 -0.005 0.000 2.442 317 K HA -0.044 4.276 4.320 0.000 0.000 0.198 317 K C 2.184 178.782 176.600 -0.003 0.000 1.044 317 K CA 0.847 57.134 56.287 0.000 0.000 0.948 317 K CB -0.089 32.413 32.500 0.004 0.000 0.762 317 K HN 0.635 nan 8.250 nan 0.000 0.472 318 A N 1.265 124.078 122.820 -0.011 0.000 1.898 318 A HA -0.148 4.172 4.320 0.000 0.000 0.216 318 A C 1.371 178.954 177.584 -0.002 0.000 1.181 318 A CA 0.747 52.776 52.037 -0.013 0.000 0.620 318 A CB -0.186 18.799 19.000 -0.025 0.000 0.819 318 A HN 0.228 nan 8.150 nan 0.000 0.442 319 Q N 0.682 120.485 119.800 0.005 0.000 2.281 319 Q HA 0.505 4.845 4.340 0.000 0.000 0.267 319 Q C -0.050 175.963 176.000 0.022 0.000 1.053 319 Q CA 0.379 56.195 55.803 0.021 0.000 0.905 319 Q CB 0.328 29.088 28.738 0.037 0.000 1.195 319 Q HN 0.507 nan 8.270 nan 0.000 0.398 320 A N 3.839 126.672 122.820 0.021 0.000 2.520 320 A HA 0.473 4.793 4.320 0.000 0.000 0.235 320 A C 0.040 177.636 177.584 0.020 0.000 1.065 320 A CA 0.225 52.272 52.037 0.018 0.000 0.764 320 A CB -0.117 18.893 19.000 0.017 0.000 1.002 320 A HN 0.993 nan 8.150 nan 0.000 0.502 321 A N 0.954 123.777 122.820 0.007 0.000 2.477 321 A HA 0.506 4.826 4.320 0.000 0.000 0.246 321 A C 1.631 179.212 177.584 -0.004 0.000 1.078 321 A CA 0.762 52.791 52.037 -0.013 0.000 0.770 321 A CB -0.599 18.389 19.000 -0.020 0.000 1.011 321 A HN 2.759 nan 8.150 nan 0.000 0.494 322 G N 1.816 110.589 108.800 -0.045 0.000 2.241 322 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 322 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 322 G C 0.453 175.479 174.900 0.211 0.000 0.998 322 G CA 0.547 45.661 45.100 0.025 0.000 0.621 322 G HN 1.285 nan 8.290 nan 0.000 0.519 323 T N 0.800 115.453 114.554 0.165 0.000 2.944 323 T HA 0.745 5.095 4.350 0.000 0.000 0.284 323 T C -0.374 174.528 174.700 0.337 0.000 1.010 323 T CA 0.354 62.569 62.100 0.190 0.000 1.025 323 T CB 1.846 70.751 68.868 0.061 0.000 1.079 323 T HN 1.251 nan 8.240 nan 0.000 0.516 324 F N -1.747 118.312 119.950 0.183 0.000 2.693 324 F HA 0.775 5.302 4.527 0.000 0.000 0.309 324 F C -1.190 174.700 175.800 0.151 0.000 1.129 324 F CA -0.936 57.180 58.000 0.193 0.000 0.948 324 F CB 1.205 40.401 39.000 0.327 0.000 1.315 324 F HN 0.494 nan 8.300 nan 0.000 0.447 325 T N 1.854 116.621 114.554 0.354 0.000 2.933 325 T HA 0.720 5.070 4.350 0.000 0.000 0.305 325 T C -1.530 173.429 174.700 0.431 0.000 1.092 325 T CA -0.710 61.558 62.100 0.280 0.000 1.008 325 T CB 2.027 71.045 68.868 0.250 0.000 1.102 325 T HN 0.697 nan 8.240 nan 0.000 0.469 326 V N 0.942 121.073 119.914 0.361 0.000 2.971 326 V HA 1.021 5.141 4.120 0.000 0.000 0.309 326 V C 0.261 176.392 176.094 0.061 0.000 1.130 326 V CA -0.461 62.048 62.300 0.348 0.000 0.964 326 V CB 1.958 33.966 31.823 0.307 0.000 1.029 326 V HN 1.306 nan 8.190 nan 0.000 0.427 327 G N 1.499 110.293 108.800 -0.010 0.000 2.321 327 G HA2 0.503 4.463 3.960 0.000 0.000 0.296 327 G HA3 0.503 4.463 3.960 0.000 0.000 0.296 327 G C -0.180 174.580 174.900 -0.234 0.000 1.287 327 G CA 0.028 44.900 45.100 -0.381 0.000 0.846 327 G HN 1.177 nan 8.290 nan 0.000 0.508 328 G N -0.376 108.276 108.800 -0.247 0.000 4.084 328 G HA2 0.463 4.423 3.960 0.000 0.000 0.293 328 G HA3 0.463 4.423 3.960 0.000 0.000 0.293 328 G C 1.046 175.925 174.900 -0.035 0.000 1.303 328 G CA -0.028 45.057 45.100 -0.025 0.000 1.289 328 G HN 0.424 nan 8.290 nan 0.000 0.609 329 F N 1.922 121.860 119.950 -0.021 0.000 2.065 329 F HA -0.388 4.139 4.527 0.000 0.000 0.290 329 F C 2.676 178.427 175.800 -0.082 0.000 1.079 329 F CA 1.941 59.914 58.000 -0.045 0.000 1.261 329 F CB -0.303 38.679 39.000 -0.030 0.000 0.968 329 F HN 0.464 nan 8.300 nan 0.000 0.496 330 D N -0.275 120.210 120.400 0.141 0.000 2.315 330 D HA -0.226 4.414 4.640 0.000 0.000 0.211 330 D C 1.681 177.954 176.300 -0.045 0.000 0.977 330 D CA 1.706 55.721 54.000 0.024 0.000 0.894 330 D CB -0.431 40.387 40.800 0.030 0.000 0.910 330 D HN 0.445 nan 8.370 nan 0.000 0.490 331 M N -0.943 118.625 119.600 -0.055 0.000 2.249 331 M HA 0.301 4.781 4.480 0.000 0.000 0.318 331 M C 1.884 178.059 176.300 -0.210 0.000 0.930 331 M CA 0.111 55.349 55.300 -0.102 0.000 1.080 331 M CB 1.117 33.720 32.600 0.005 0.000 1.797 331 M HN 0.056 nan 8.290 nan 0.000 0.619 332 A N 0.292 122.986 122.820 -0.211 0.000 1.935 332 A HA 0.212 4.532 4.320 0.000 0.000 0.214 332 A C 0.936 178.392 177.584 -0.213 0.000 1.178 332 A CA 0.879 52.773 52.037 -0.238 0.000 0.640 332 A CB 0.188 19.028 19.000 -0.267 0.000 0.825 332 A HN 0.325 nan 8.150 nan 0.000 0.447 333 S N -1.910 113.640 115.700 -0.250 0.000 2.579 333 S HA 0.562 5.032 4.470 0.000 0.000 0.272 333 S C -0.983 173.398 174.600 -0.366 0.000 1.141 333 S CA -0.625 57.394 58.200 -0.303 0.000 0.843 333 S CB 1.748 64.847 63.200 -0.168 0.000 1.122 333 S HN 0.489 nan 8.310 nan 0.000 0.468 334 Q N 1.245 120.831 119.800 -0.356 0.000 2.347 334 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 334 Q C -1.906 173.971 176.000 -0.205 0.000 1.064 334 Q CA -0.648 54.959 55.803 -0.328 0.000 0.800 334 Q CB 1.675 30.160 28.738 -0.420 0.000 1.304 334 Q HN 0.510 nan 8.270 nan 0.000 0.438 335 V N 3.638 123.387 119.914 -0.275 0.000 2.383 335 V HA 0.340 4.460 4.120 0.000 0.000 0.275 335 V C -1.034 174.911 176.094 -0.249 0.000 1.036 335 V CA -0.341 61.870 62.300 -0.149 0.000 0.889 335 V CB 0.449 32.206 31.823 -0.109 0.000 0.985 335 V HN 0.685 nan 8.190 nan 0.000 0.459 336 W N 2.897 124.200 121.300 0.005 0.000 2.329 336 W HA 0.449 5.109 4.660 0.000 0.000 0.312 336 W C 0.088 176.612 176.519 0.008 0.000 1.054 336 W CA -0.615 56.740 57.345 0.017 0.000 1.245 336 W CB 0.847 30.329 29.460 0.036 0.000 1.255 336 W HN 0.462 nan 8.180 nan 0.000 0.436 337 D N 3.131 123.638 120.400 0.179 0.000 2.313 337 D HA 0.074 4.714 4.640 0.000 0.000 0.239 337 D C 1.245 177.623 176.300 0.130 0.000 1.142 337 D CA -0.164 53.904 54.000 0.113 0.000 0.847 337 D CB 1.670 42.499 40.800 0.050 0.000 1.082 337 D HN 0.312 nan 8.370 nan 0.000 0.480 338 R N 3.437 123.999 120.500 0.104 0.000 2.057 338 R HA 0.129 4.469 4.340 0.000 0.000 0.224 338 R C 0.334 176.669 176.300 0.059 0.000 1.136 338 R CA 1.007 57.156 56.100 0.081 0.000 0.968 338 R CB 0.244 30.580 30.300 0.060 0.000 0.863 338 R HN 0.467 nan 8.270 nan 0.000 0.433 339 M N 1.309 120.938 119.600 0.049 0.000 2.267 339 M HA 0.288 4.768 4.480 0.000 0.000 0.289 339 M C -1.523 174.797 176.300 0.033 0.000 1.043 339 M CA -0.750 54.573 55.300 0.038 0.000 0.928 339 M CB 1.858 34.478 32.600 0.033 0.000 1.613 339 M HN 0.097 nan 8.290 nan 0.000 0.450 340 D N 2.629 123.046 120.400 0.029 0.000 2.362 340 D HA 0.220 4.860 4.640 0.000 0.000 0.238 340 D C 0.022 176.336 176.300 0.024 0.000 1.212 340 D CA 0.308 54.321 54.000 0.023 0.000 0.902 340 D CB 0.941 41.753 40.800 0.020 0.000 1.180 340 D HN 0.768 nan 8.370 nan 0.000 0.445 341 A N 1.158 123.991 122.820 0.021 0.000 2.520 341 A HA 0.354 4.674 4.320 0.000 0.000 0.245 341 A C 0.164 177.768 177.584 0.033 0.000 1.072 341 A CA 0.346 52.399 52.037 0.027 0.000 0.761 341 A CB 0.185 19.199 19.000 0.023 0.000 1.004 341 A HN 0.442 nan 8.150 nan 0.000 0.499 342 T N 1.102 115.682 114.554 0.042 0.000 2.896 342 T HA 0.575 4.925 4.350 0.000 0.000 0.297 342 T C -0.929 173.803 174.700 0.052 0.000 1.108 342 T CA -0.452 61.673 62.100 0.042 0.000 1.004 342 T CB 1.740 70.629 68.868 0.036 0.000 1.159 342 T HN 0.549 nan 8.240 nan 0.000 0.499 343 V N 2.116 122.058 119.914 0.046 0.000 2.531 343 V HA 0.547 4.667 4.120 0.000 0.000 0.301 343 V C -0.559 175.560 176.094 0.042 0.000 1.034 343 V CA -0.725 61.605 62.300 0.049 0.000 0.865 343 V CB 1.782 33.631 31.823 0.043 0.000 0.995 343 V HN 0.881 nan 8.190 nan 0.000 0.424 344 E N 2.918 123.146 120.200 0.046 0.000 2.343 344 E HA 0.817 5.167 4.350 0.000 0.000 0.270 344 E C -1.698 174.925 176.600 0.039 0.000 0.895 344 E CA -0.847 55.575 56.400 0.036 0.000 0.767 344 E CB 3.099 32.817 29.700 0.030 0.000 1.248 344 E HN 0.403 nan 8.360 nan 0.000 0.440 345 V N 0.977 120.911 119.914 0.032 0.000 2.686 345 V HA 0.526 4.646 4.120 0.000 0.000 0.306 345 V C -0.764 175.345 176.094 0.024 0.000 1.065 345 V CA -0.738 61.582 62.300 0.034 0.000 0.894 345 V CB 1.857 33.703 31.823 0.039 0.000 1.004 345 V HN 0.621 nan 8.190 nan 0.000 0.424 346 S N 3.332 119.044 115.700 0.019 0.000 2.538 346 S HA 0.560 5.030 4.470 0.000 0.000 0.288 346 S C 0.532 175.148 174.600 0.027 0.000 1.108 346 S CA -0.762 57.446 58.200 0.013 0.000 0.971 346 S CB 1.807 65.001 63.200 -0.010 0.000 1.041 346 S HN 0.739 nan 8.310 nan 0.000 0.483 347 R N 2.614 123.143 120.500 0.049 0.000 2.206 347 R HA 0.206 4.546 4.340 0.000 0.000 0.198 347 R C 0.935 177.307 176.300 0.121 0.000 0.986 347 R CA 0.345 56.500 56.100 0.091 0.000 1.029 347 R CB 0.088 30.466 30.300 0.130 0.000 0.966 347 R HN 0.639 nan 8.270 nan 0.000 0.487 348 E N 1.560 121.798 120.200 0.063 0.000 2.502 348 E HA -0.056 4.294 4.350 0.000 0.000 0.194 348 E C -0.325 176.273 176.600 -0.003 0.000 1.062 348 E CA -0.094 56.317 56.400 0.018 0.000 0.867 348 E CB 0.039 29.693 29.700 -0.077 0.000 0.888 348 E HN 0.197 nan 8.360 nan 0.000 0.510 349 D N 1.094 121.487 120.400 -0.012 0.000 2.493 349 D HA -0.056 4.584 4.640 0.000 0.000 0.240 349 D C 0.477 176.748 176.300 -0.048 0.000 1.142 349 D CA 0.307 54.274 54.000 -0.055 0.000 0.872 349 D CB 0.486 41.229 40.800 -0.094 0.000 1.173 349 D HN -0.027 nan 8.370 nan 0.000 0.467 350 R N 1.988 122.449 120.500 -0.065 0.000 3.657 350 R HA -0.269 4.071 4.340 0.000 0.000 0.533 350 R C 0.493 176.791 176.300 -0.005 0.000 0.241 350 R CA 1.958 58.028 56.100 -0.050 0.000 1.659 350 R CB -1.216 29.034 30.300 -0.083 0.000 0.920 350 R HN 0.817 nan 8.270 nan 0.000 0.599 351 D N 0.772 121.176 120.400 0.005 0.000 2.370 351 D HA 0.036 4.676 4.640 0.000 0.000 0.230 351 D C 0.495 176.828 176.300 0.055 0.000 1.143 351 D CA 0.036 54.059 54.000 0.038 0.000 0.834 351 D CB -0.299 40.518 40.800 0.028 0.000 0.944 351 D HN 0.229 nan 8.370 nan 0.000 0.504 352 N N 0.594 119.328 118.700 0.056 0.000 2.084 352 N HA -0.144 4.596 4.740 0.000 0.000 0.190 352 N C 1.208 176.774 175.510 0.094 0.000 1.030 352 N CA 0.607 53.694 53.050 0.062 0.000 0.849 352 N CB -0.665 37.854 38.487 0.053 0.000 1.012 352 N HN 0.240 nan 8.380 nan 0.000 0.423 353 F N 1.387 121.330 119.950 -0.012 0.000 2.192 353 F HA -0.158 4.369 4.527 0.000 0.000 0.301 353 F C 1.831 177.628 175.800 -0.004 0.000 1.079 353 F CA 0.999 58.995 58.000 -0.008 0.000 1.303 353 F CB 0.027 39.021 39.000 -0.010 0.000 1.024 353 F HN -0.171 nan 8.300 nan 0.000 0.494 354 V N -0.757 119.182 119.914 0.042 0.000 3.506 354 V HA -0.058 4.062 4.120 0.000 0.000 0.263 354 V C 1.629 177.690 176.094 -0.055 0.000 1.203 354 V CA 1.041 63.319 62.300 -0.036 0.000 1.133 354 V CB -0.350 31.502 31.823 0.049 0.000 0.802 354 V HN 0.192 nan 8.190 nan 0.000 0.459 355 K N 0.039 120.419 120.400 -0.034 0.000 2.358 355 K HA 0.241 4.561 4.320 0.000 0.000 0.200 355 K C -0.124 176.450 176.600 -0.042 0.000 1.030 355 K CA -0.168 56.103 56.287 -0.026 0.000 1.097 355 K CB 0.282 32.784 32.500 0.004 0.000 0.862 355 K HN 0.381 nan 8.250 nan 0.000 0.534 356 N N 1.733 120.384 118.700 -0.082 0.000 2.681 356 N HA -0.169 4.571 4.740 0.000 0.000 0.259 356 N C -0.738 174.754 175.510 -0.029 0.000 1.066 356 N CA 0.997 53.995 53.050 -0.086 0.000 0.717 356 N CB -0.558 37.878 38.487 -0.084 0.000 0.885 356 N HN 0.233 nan 8.380 nan 0.000 0.547 357 M N 0.173 119.771 119.600 -0.003 0.000 2.704 357 M HA 0.560 5.040 4.480 0.000 0.000 0.284 357 M C -0.583 175.742 176.300 0.041 0.000 1.275 357 M CA -0.540 54.775 55.300 0.025 0.000 0.811 357 M CB 1.925 34.547 32.600 0.037 0.000 1.741 357 M HN -0.029 nan 8.290 nan 0.000 0.458 358 L N -0.298 120.955 121.223 0.051 0.000 2.359 358 L HA 0.750 5.090 4.340 0.000 0.000 0.256 358 L C -0.316 176.597 176.870 0.070 0.000 1.026 358 L CA -0.402 54.471 54.840 0.055 0.000 0.828 358 L CB 2.070 44.161 42.059 0.053 0.000 1.406 358 L HN 0.626 nan 8.230 nan 0.000 0.413 359 T N 1.814 116.404 114.554 0.060 0.000 2.985 359 T HA 0.591 4.941 4.350 0.000 0.000 0.315 359 T C -0.500 174.256 174.700 0.094 0.000 1.001 359 T CA -0.159 61.994 62.100 0.088 0.000 1.016 359 T CB 0.470 69.318 68.868 -0.034 0.000 0.993 359 T HN 0.280 nan 8.240 nan 0.000 0.454 360 I N 4.315 124.966 120.570 0.134 0.000 2.312 360 I HA 0.338 4.508 4.170 0.000 0.000 0.291 360 I C -0.337 175.863 176.117 0.139 0.000 1.031 360 I CA -0.694 60.668 61.300 0.102 0.000 1.293 360 I CB 0.949 38.990 38.000 0.069 0.000 1.403 360 I HN 0.304 nan 8.210 nan 0.000 0.484 361 L N 7.665 128.959 121.223 0.119 0.000 2.352 361 L HA 0.575 4.915 4.340 0.000 0.000 0.269 361 L C -0.763 176.181 176.870 0.124 0.000 1.034 361 L CA -0.149 54.782 54.840 0.153 0.000 0.806 361 L CB 1.760 43.890 42.059 0.118 0.000 1.244 361 L HN 0.746 nan 8.230 nan 0.000 0.447 362 C N 4.680 124.083 119.300 0.172 0.000 2.892 362 C HA 0.568 5.028 4.460 0.000 0.000 0.360 362 C C -0.749 174.351 174.990 0.184 0.000 1.054 362 C CA -0.435 58.686 59.018 0.171 0.000 1.326 362 C CB -0.214 27.648 27.740 0.203 0.000 1.806 362 C HN 0.957 nan 8.230 nan 0.000 0.490 363 E N 3.503 123.771 120.200 0.114 0.000 2.281 363 E HA 0.793 5.143 4.350 0.000 0.000 0.262 363 E C -1.072 175.559 176.600 0.052 0.000 0.933 363 E CA -0.585 55.865 56.400 0.083 0.000 0.809 363 E CB 2.418 32.163 29.700 0.075 0.000 1.242 363 E HN 0.692 nan 8.360 nan 0.000 0.418 364 E N 0.839 121.059 120.200 0.034 0.000 2.372 364 E HA 0.307 4.657 4.350 0.000 0.000 0.279 364 E C -1.457 175.157 176.600 0.022 0.000 0.946 364 E CA -0.818 55.595 56.400 0.023 0.000 0.769 364 E CB 1.880 31.584 29.700 0.007 0.000 1.230 364 E HN 0.523 nan 8.360 nan 0.000 0.442 365 R N 3.749 124.265 120.500 0.027 0.000 2.388 365 R HA 0.477 4.817 4.340 0.000 0.000 0.314 365 R C -0.468 175.858 176.300 0.043 0.000 0.959 365 R CA -0.504 55.615 56.100 0.032 0.000 0.851 365 R CB 1.102 31.423 30.300 0.034 0.000 1.168 365 R HN 0.369 nan 8.270 nan 0.000 0.472 366 L N 1.119 122.367 121.223 0.042 0.000 2.299 366 L HA 0.895 5.235 4.340 0.000 0.000 0.268 366 L C -0.160 176.758 176.870 0.079 0.000 1.012 366 L CA -1.163 53.712 54.840 0.059 0.000 0.816 366 L CB 1.802 43.884 42.059 0.038 0.000 1.355 366 L HN 0.674 nan 8.230 nan 0.000 0.457 367 A N 1.651 124.540 122.820 0.115 0.000 2.541 367 A HA 0.485 4.805 4.320 0.000 0.000 0.285 367 A C -1.667 176.024 177.584 0.179 0.000 1.058 367 A CA -0.349 51.768 52.037 0.133 0.000 0.886 367 A CB 0.869 19.958 19.000 0.147 0.000 1.411 367 A HN 0.391 nan 8.150 nan 0.000 0.403 368 L N 2.788 124.078 121.223 0.111 0.000 2.260 368 L HA 0.758 5.098 4.340 0.000 0.000 0.289 368 L C 0.364 177.272 176.870 0.062 0.000 1.057 368 L CA 0.121 54.993 54.840 0.053 0.000 0.811 368 L CB 0.992 43.048 42.059 -0.006 0.000 1.184 368 L HN 0.921 nan 8.230 nan 0.000 0.429 369 A N 4.755 127.660 122.820 0.142 0.000 2.288 369 A HA 0.519 4.839 4.320 0.000 0.000 0.320 369 A C -0.746 176.941 177.584 0.172 0.000 1.217 369 A CA -0.497 51.740 52.037 0.334 0.000 0.840 369 A CB 0.214 19.669 19.000 0.758 0.000 1.179 369 A HN 0.752 nan 8.150 nan 0.000 0.504 370 H N 3.801 123.126 119.070 0.425 0.000 2.643 370 H HA 0.184 4.740 4.556 0.000 0.000 0.259 370 H C -0.113 175.397 175.328 0.305 0.000 1.298 370 H CA -0.097 56.119 56.048 0.280 0.000 1.301 370 H CB 0.391 30.244 29.762 0.153 0.000 1.422 370 H HN 0.769 nan 8.280 nan 0.000 0.521 371 Y N 1.818 122.110 120.300 -0.014 0.000 2.070 371 Y HA -0.111 4.439 4.550 0.000 0.000 0.279 371 Y C 1.218 177.002 175.900 -0.192 0.000 1.134 371 Y CA 0.949 58.904 58.100 -0.242 0.000 1.113 371 Y CB -0.016 38.302 38.460 -0.237 0.000 0.981 371 Y HN 0.159 nan 8.280 nan 0.000 0.487 372 R N 0.236 120.736 120.500 -0.000 0.000 2.332 372 R HA 0.259 4.599 4.340 0.000 0.000 0.306 372 R C -2.224 174.007 176.300 -0.115 0.000 1.117 372 R CA -1.474 54.545 56.100 -0.136 0.000 1.108 372 R CB 0.849 30.934 30.300 -0.358 0.000 1.126 372 R HN 0.035 nan 8.270 nan 0.000 0.548 373 P HA -0.042 nan 4.420 nan 0.000 0.233 373 P C 0.429 177.662 177.300 -0.111 0.000 1.167 373 P CA 0.886 63.934 63.100 -0.085 0.000 0.770 373 P CB 0.548 32.209 31.700 -0.064 0.000 0.837 374 T N -1.135 113.349 114.554 -0.117 0.000 2.985 374 T HA 0.033 4.383 4.350 0.000 0.000 0.266 374 T C 1.593 176.216 174.700 -0.130 0.000 1.076 374 T CA 1.034 63.069 62.100 -0.108 0.000 1.135 374 T CB -0.401 68.416 68.868 -0.085 0.000 0.890 374 T HN 0.047 nan 8.240 nan 0.000 0.480 375 A N 0.965 123.669 122.820 -0.193 0.000 2.476 375 A HA 0.533 4.853 4.320 0.000 0.000 0.263 375 A C 0.358 177.798 177.584 -0.240 0.000 1.342 375 A CA -0.198 51.714 52.037 -0.210 0.000 0.926 375 A CB -0.498 18.301 19.000 -0.335 0.000 1.019 375 A HN 0.499 nan 8.150 nan 0.000 0.515 376 I N -0.064 120.384 120.570 -0.203 0.000 2.607 376 I HA 0.444 4.614 4.170 0.000 0.000 0.290 376 I C -1.248 174.800 176.117 -0.115 0.000 1.129 376 I CA -0.546 60.618 61.300 -0.227 0.000 1.042 376 I CB 2.330 40.179 38.000 -0.252 0.000 1.242 376 I HN 0.013 nan 8.210 nan 0.000 0.421 377 I N 5.584 126.121 120.570 -0.055 0.000 2.499 377 I HA 0.402 4.572 4.170 0.000 0.000 0.288 377 I C -0.552 175.542 176.117 -0.039 0.000 1.048 377 I CA -0.609 60.691 61.300 -0.000 0.000 1.062 377 I CB 2.194 40.255 38.000 0.102 0.000 1.238 377 I HN 0.472 nan 8.210 nan 0.000 0.426 378 K N 4.555 124.881 120.400 -0.123 0.000 2.207 378 K HA 0.868 5.188 4.320 0.000 0.000 0.255 378 K C -0.632 175.683 176.600 -0.476 0.000 0.941 378 K CA -0.401 55.708 56.287 -0.296 0.000 0.825 378 K CB 2.188 34.586 32.500 -0.170 0.000 1.119 378 K HN 0.848 nan 8.250 nan 0.000 0.430 379 G N 0.672 108.828 108.800 -1.073 0.000 2.687 379 G HA2 0.522 4.482 3.960 0.000 0.000 0.291 379 G HA3 0.522 4.482 3.960 0.000 0.000 0.291 379 G C -1.547 173.033 174.900 -0.533 0.000 1.420 379 G CA -0.553 43.989 45.100 -0.931 0.000 0.796 379 G HN 0.466 nan 8.290 nan 0.000 0.485 380 T N 0.518 115.064 114.554 -0.014 0.000 2.928 380 T HA 0.389 4.739 4.350 0.000 0.000 0.296 380 T C -1.130 173.769 174.700 0.333 0.000 1.000 380 T CA -0.308 61.932 62.100 0.233 0.000 0.989 380 T CB 1.197 70.142 68.868 0.127 0.000 1.005 380 T HN 0.286 nan 8.240 nan 0.000 0.442 381 F N 2.502 122.571 119.950 0.198 0.000 2.502 381 F HA 0.190 4.717 4.527 0.000 0.000 0.361 381 F C 1.471 177.323 175.800 0.087 0.000 1.157 381 F CA -0.315 57.755 58.000 0.117 0.000 1.096 381 F CB 0.142 39.193 39.000 0.085 0.000 1.141 381 F HN 0.450 nan 8.300 nan 0.000 0.579 382 S N 3.442 119.248 115.700 0.177 0.000 3.024 382 S HA 0.416 4.886 4.470 0.000 0.000 0.316 382 S C -0.075 174.603 174.600 0.131 0.000 1.197 382 S CA 0.007 58.289 58.200 0.137 0.000 1.097 382 S CB -0.937 62.326 63.200 0.106 0.000 1.471 382 S HN 0.742 nan 8.310 nan 0.000 0.543 383 S N 0.000 115.784 115.700 0.140 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.269 58.200 0.114 0.000 1.107 383 S CB 0.000 63.282 63.200 0.136 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517