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 3k75_1_E DATA FIRST_RESID 93 DATA SEQUENCE TSSSINFLTR VTGIGPSAAR KLVDEGIKTL EDLRKNEDKL NHHQRIGLKY DATA SEQUENCE FEDFEKRIPR EEMLQMQDIV LNEVKKLDPE YIATVCGSFR RGAESSGDMD DATA SEQUENCE VLLTHPNFTS ESSKQPKLLH RVVEQLQKVR FITDTLSKGE TKFMGVCQLP DATA SEQUENCE SENDENEYPH RRIDIRLIPK DQYYCGVLYF TGSDIFNKNM RAHALEKGFT DATA SEQUENCE INEYTIRPLG VTGVAGEPLP VDSEQDIFDY IQWRYREPKD RSE 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 93 T HA 0.000 nan 4.350 nan 0.000 0.228 93 T C 0.000 174.710 174.700 0.017 0.000 1.109 93 T CA 0.000 62.104 62.100 0.006 0.000 1.349 93 T CB 0.000 68.872 68.868 0.007 0.000 0.612 94 S N 2.944 118.655 115.700 0.018 0.000 2.413 94 S HA -0.218 4.252 4.470 -0.000 0.000 0.237 94 S C 2.115 176.737 174.600 0.037 0.000 1.044 94 S CA 2.189 60.405 58.200 0.026 0.000 1.024 94 S CB -0.897 62.316 63.200 0.022 0.000 0.829 94 S HN 0.749 nan 8.310 nan 0.000 0.475 95 S N 1.010 116.729 115.700 0.032 0.000 2.387 95 S HA 0.019 4.489 4.470 -0.000 0.000 0.226 95 S C 1.952 176.589 174.600 0.062 0.000 1.026 95 S CA 0.999 59.224 58.200 0.042 0.000 0.972 95 S CB -0.939 62.275 63.200 0.023 0.000 0.814 95 S HN 0.519 nan 8.310 nan 0.000 0.477 96 S N 0.493 116.217 115.700 0.040 0.000 2.489 96 S HA 0.176 4.646 4.470 -0.000 0.000 0.228 96 S C 1.623 176.291 174.600 0.113 0.000 0.995 96 S CA 0.228 58.459 58.200 0.052 0.000 0.934 96 S CB -0.499 62.699 63.200 -0.004 0.000 0.771 96 S HN 0.456 nan 8.310 nan 0.000 0.522 97 I N 2.335 122.954 120.570 0.082 0.000 2.406 97 I HA -0.024 4.146 4.170 -0.000 0.000 0.249 97 I C 1.547 177.718 176.117 0.091 0.000 1.122 97 I CA 0.827 62.172 61.300 0.075 0.000 1.431 97 I CB -1.272 36.755 38.000 0.046 0.000 1.087 97 I HN 0.299 nan 8.210 nan 0.000 0.424 98 N N 0.630 119.393 118.700 0.104 0.000 2.453 98 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 98 N C 1.652 177.249 175.510 0.146 0.000 1.041 98 N CA 0.805 53.918 53.050 0.105 0.000 0.900 98 N CB -0.398 38.148 38.487 0.099 0.000 0.961 98 N HN 0.324 nan 8.380 nan 0.000 0.443 99 F N 0.889 120.854 119.950 0.026 0.000 2.317 99 F HA 0.194 4.721 4.527 -0.000 0.000 0.293 99 F C 1.824 177.625 175.800 0.002 0.000 1.085 99 F CA 0.472 58.489 58.000 0.028 0.000 1.390 99 F CB 0.053 39.055 39.000 0.004 0.000 1.077 99 F HN -0.123 nan 8.300 nan 0.000 0.517 100 L N -0.630 120.614 121.223 0.035 0.000 2.131 100 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 100 L C 2.251 179.071 176.870 -0.083 0.000 1.087 100 L CA 1.384 56.174 54.840 -0.083 0.000 0.767 100 L CB -1.145 40.923 42.059 0.015 0.000 0.917 100 L HN 0.054 nan 8.230 nan 0.000 0.441 101 T N -0.278 114.264 114.554 -0.019 0.000 2.737 101 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 101 T C 1.903 176.607 174.700 0.008 0.000 1.040 101 T CA 1.309 63.407 62.100 -0.004 0.000 1.142 101 T CB -0.239 68.640 68.868 0.018 0.000 0.861 101 T HN 0.282 nan 8.240 nan 0.000 0.456 102 R N 0.508 121.013 120.500 0.008 0.000 2.328 102 R HA 0.062 4.402 4.340 -0.000 0.000 0.207 102 R C 0.284 176.730 176.300 0.243 0.000 1.056 102 R CA 0.110 56.264 56.100 0.089 0.000 1.016 102 R CB -0.167 30.191 30.300 0.097 0.000 0.872 102 R HN 0.242 nan 8.270 nan 0.000 0.471 103 V N 1.658 121.645 119.914 0.122 0.000 2.607 103 V HA 0.056 4.176 4.120 -0.000 0.000 0.289 103 V C 0.699 176.864 176.094 0.119 0.000 1.053 103 V CA -0.606 61.800 62.300 0.177 0.000 0.996 103 V CB 1.545 33.325 31.823 -0.072 0.000 0.995 103 V HN 0.259 nan 8.190 nan 0.000 0.476 104 T N 1.021 115.690 114.554 0.192 0.000 2.851 104 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 104 T C 1.042 175.766 174.700 0.040 0.000 0.977 104 T CA 0.363 62.549 62.100 0.142 0.000 1.126 104 T CB 1.054 70.062 68.868 0.232 0.000 0.916 104 T HN 1.759 nan 8.240 nan 0.000 0.529 105 G N 2.771 111.423 108.800 -0.246 0.000 2.176 105 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.232 105 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.232 105 G C 0.086 174.792 174.900 -0.323 0.000 0.986 105 G CA -0.139 44.520 45.100 -0.736 0.000 0.643 105 G HN 0.854 nan 8.290 nan 0.000 0.522 106 I N 2.645 123.118 120.570 -0.161 0.000 2.412 106 I HA 0.445 4.615 4.170 -0.000 0.000 0.279 106 I C 1.378 177.453 176.117 -0.070 0.000 1.063 106 I CA -0.356 60.886 61.300 -0.097 0.000 1.193 106 I CB 0.694 38.655 38.000 -0.065 0.000 1.370 106 I HN 0.170 nan 8.210 nan 0.000 0.479 107 G N 6.128 114.886 108.800 -0.071 0.000 2.716 107 G HA2 0.128 4.088 3.960 -0.000 0.000 0.251 107 G HA3 0.128 4.088 3.960 -0.000 0.000 0.251 107 G C -1.734 173.154 174.900 -0.021 0.000 1.224 107 G CA -0.695 44.381 45.100 -0.041 0.000 0.891 107 G HN 0.343 nan 8.290 nan 0.000 0.561 108 P HA -0.099 nan 4.420 nan 0.000 0.215 108 P C 2.222 179.522 177.300 0.001 0.000 1.157 108 P CA 1.625 64.726 63.100 0.002 0.000 0.863 108 P CB 0.067 31.772 31.700 0.008 0.000 0.787 109 S N -0.626 115.073 115.700 -0.001 0.000 2.370 109 S HA -0.184 4.286 4.470 -0.000 0.000 0.226 109 S C 2.003 176.600 174.600 -0.004 0.000 1.033 109 S CA 1.481 59.681 58.200 -0.001 0.000 1.011 109 S CB -1.118 62.081 63.200 -0.001 0.000 0.852 109 S HN 0.090 nan 8.310 nan 0.000 0.457 110 A N 1.090 123.903 122.820 -0.012 0.000 1.972 110 A HA 0.229 4.549 4.320 -0.000 0.000 0.219 110 A C 2.420 179.997 177.584 -0.011 0.000 1.169 110 A CA 1.761 53.788 52.037 -0.016 0.000 0.635 110 A CB -1.232 17.750 19.000 -0.030 0.000 0.810 110 A HN 0.732 nan 8.150 nan 0.000 0.446 111 A N -0.129 122.686 122.820 -0.007 0.000 1.877 111 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 111 A C 2.220 179.810 177.584 0.010 0.000 1.186 111 A CA 1.641 53.680 52.037 0.003 0.000 0.620 111 A CB -0.444 18.562 19.000 0.011 0.000 0.822 111 A HN 0.526 nan 8.150 nan 0.000 0.443 112 R N -0.186 120.319 120.500 0.008 0.000 2.088 112 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 112 R C 2.264 178.567 176.300 0.005 0.000 1.136 112 R CA 2.088 58.193 56.100 0.009 0.000 0.926 112 R CB -0.368 29.936 30.300 0.007 0.000 0.837 112 R HN 0.517 nan 8.270 nan 0.000 0.429 113 K N 0.452 120.853 120.400 0.002 0.000 2.107 113 K HA -0.218 4.102 4.320 -0.000 0.000 0.211 113 K C 2.073 178.672 176.600 -0.001 0.000 1.049 113 K CA 1.632 57.919 56.287 -0.000 0.000 0.927 113 K CB -0.351 32.148 32.500 -0.003 0.000 0.714 113 K HN 0.166 nan 8.250 nan 0.000 0.452 114 L N 0.384 121.607 121.223 -0.001 0.000 2.083 114 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 114 L C 2.314 179.186 176.870 0.003 0.000 1.083 114 L CA 0.872 55.712 54.840 -0.001 0.000 0.752 114 L CB -0.420 41.638 42.059 -0.001 0.000 0.899 114 L HN 0.053 nan 8.230 nan 0.000 0.433 115 V N -0.245 119.673 119.914 0.007 0.000 2.223 115 V HA -0.315 3.805 4.120 -0.000 0.000 0.244 115 V C 2.164 178.259 176.094 0.001 0.000 1.045 115 V CA 2.034 64.338 62.300 0.007 0.000 1.000 115 V CB -0.504 31.325 31.823 0.011 0.000 0.635 115 V HN 0.446 nan 8.190 nan 0.000 0.445 116 D N 0.005 120.405 120.400 0.000 0.000 2.172 116 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 116 D C 1.898 178.196 176.300 -0.003 0.000 0.999 116 D CA 1.398 55.397 54.000 -0.002 0.000 0.856 116 D CB -0.244 40.556 40.800 -0.001 0.000 0.934 116 D HN 0.586 nan 8.370 nan 0.000 0.453 117 E N -0.375 119.823 120.200 -0.003 0.000 2.461 117 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 117 E C 1.110 177.706 176.600 -0.006 0.000 1.129 117 E CA 0.232 56.629 56.400 -0.005 0.000 0.902 117 E CB 0.007 29.704 29.700 -0.005 0.000 0.963 117 E HN 0.342 nan 8.360 nan 0.000 0.503 118 G N 1.438 110.234 108.800 -0.007 0.000 2.157 118 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.248 118 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.248 118 G C 0.246 175.140 174.900 -0.011 0.000 0.979 118 G CA -0.132 44.962 45.100 -0.010 0.000 0.650 118 G HN 0.281 nan 8.290 nan 0.000 0.529 119 I N 0.361 120.927 120.570 -0.007 0.000 2.307 119 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 119 I C 0.988 177.108 176.117 0.005 0.000 1.021 119 I CA -0.503 60.795 61.300 -0.003 0.000 1.224 119 I CB 1.385 39.384 38.000 -0.001 0.000 1.376 119 I HN 0.014 nan 8.210 nan 0.000 0.470 120 K N 2.571 122.968 120.400 -0.006 0.000 2.354 120 K HA 0.130 4.450 4.320 -0.000 0.000 0.210 120 K C 0.942 177.520 176.600 -0.036 0.000 1.184 120 K CA 0.336 56.612 56.287 -0.019 0.000 0.880 120 K CB 0.473 32.937 32.500 -0.059 0.000 1.328 120 K HN 0.740 nan 8.250 nan 0.000 0.466 121 T N -1.128 113.377 114.554 -0.082 0.000 2.824 121 T HA 0.203 4.553 4.350 -0.000 0.000 0.277 121 T C 1.191 175.978 174.700 0.146 0.000 0.975 121 T CA -0.605 61.419 62.100 -0.127 0.000 0.966 121 T CB 1.019 69.791 68.868 -0.159 0.000 1.054 121 T HN 0.075 nan 8.240 nan 0.000 0.533 122 L N -0.205 121.197 121.223 0.299 0.000 2.313 122 L HA 0.071 4.411 4.340 -0.000 0.000 0.214 122 L C 2.862 179.746 176.870 0.024 0.000 1.119 122 L CA 1.227 56.150 54.840 0.137 0.000 0.809 122 L CB -0.422 41.666 42.059 0.049 0.000 0.933 122 L HN 0.960 nan 8.230 nan 0.000 0.449 123 E N 0.085 120.300 120.200 0.025 0.000 2.058 123 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 123 E C 1.538 178.131 176.600 -0.012 0.000 0.997 123 E CA 1.846 58.245 56.400 -0.002 0.000 0.801 123 E CB 0.099 29.794 29.700 -0.009 0.000 0.746 123 E HN 0.496 nan 8.360 nan 0.000 0.450 124 D N 0.803 121.196 120.400 -0.011 0.000 2.106 124 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 124 D C 2.214 178.503 176.300 -0.019 0.000 0.997 124 D CA 0.950 54.941 54.000 -0.015 0.000 0.834 124 D CB -0.583 40.209 40.800 -0.013 0.000 0.956 124 D HN 0.259 nan 8.370 nan 0.000 0.448 125 L N 0.594 121.805 121.223 -0.020 0.000 2.021 125 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 125 L C 2.608 179.450 176.870 -0.047 0.000 1.074 125 L CA 1.450 56.267 54.840 -0.039 0.000 0.760 125 L CB -0.233 41.788 42.059 -0.064 0.000 0.889 125 L HN 0.021 nan 8.230 nan 0.000 0.433 126 R N -0.275 120.196 120.500 -0.049 0.000 2.237 126 R HA -0.137 4.203 4.340 -0.000 0.000 0.219 126 R C 2.087 178.363 176.300 -0.041 0.000 1.080 126 R CA 0.874 56.943 56.100 -0.052 0.000 0.995 126 R CB -0.144 30.126 30.300 -0.049 0.000 0.875 126 R HN 0.516 nan 8.270 nan 0.000 0.462 127 K N 0.684 121.065 120.400 -0.032 0.000 2.005 127 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 127 K C 0.793 177.378 176.600 -0.026 0.000 1.044 127 K CA 0.942 57.214 56.287 -0.026 0.000 0.942 127 K CB -0.108 32.380 32.500 -0.021 0.000 0.727 127 K HN 0.210 nan 8.250 nan 0.000 0.439 128 N N 2.265 120.950 118.700 -0.025 0.000 3.111 128 N HA -0.016 4.724 4.740 -0.000 0.000 0.302 128 N C 0.388 175.883 175.510 -0.026 0.000 1.317 128 N CA -0.153 52.884 53.050 -0.022 0.000 1.151 128 N CB 0.354 38.829 38.487 -0.019 0.000 1.456 128 N HN 0.250 nan 8.380 nan 0.000 0.547 129 E N 0.870 121.053 120.200 -0.029 0.000 2.347 129 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 129 E C 0.756 177.342 176.600 -0.024 0.000 1.008 129 E CA 0.876 57.255 56.400 -0.035 0.000 0.852 129 E CB 0.291 29.965 29.700 -0.044 0.000 0.783 129 E HN 0.547 nan 8.360 nan 0.000 0.505 130 D N 0.062 120.452 120.400 -0.016 0.000 2.234 130 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 130 D C 1.239 177.536 176.300 -0.005 0.000 0.962 130 D CA 0.687 54.683 54.000 -0.008 0.000 0.855 130 D CB -0.167 40.630 40.800 -0.006 0.000 0.951 130 D HN 0.016 nan 8.370 nan 0.000 0.500 131 K N -0.370 120.024 120.400 -0.010 0.000 2.555 131 K HA 0.065 4.385 4.320 -0.000 0.000 0.193 131 K C 0.009 176.604 176.600 -0.009 0.000 1.032 131 K CA 0.079 56.361 56.287 -0.008 0.000 1.004 131 K CB 0.285 32.778 32.500 -0.011 0.000 0.804 131 K HN 0.184 nan 8.250 nan 0.000 0.496 132 L N 1.582 122.799 121.223 -0.011 0.000 2.352 132 L HA 0.190 4.530 4.340 -0.000 0.000 0.269 132 L C 0.377 177.252 176.870 0.009 0.000 1.034 132 L CA -0.786 54.048 54.840 -0.010 0.000 0.806 132 L CB 0.904 42.948 42.059 -0.024 0.000 1.244 132 L HN 0.149 nan 8.230 nan 0.000 0.447 133 N N -1.002 117.712 118.700 0.024 0.000 2.405 133 N HA 0.029 4.769 4.740 -0.000 0.000 0.269 133 N C 0.917 176.484 175.510 0.096 0.000 1.249 133 N CA -0.120 52.968 53.050 0.065 0.000 0.974 133 N CB 0.211 38.742 38.487 0.073 0.000 1.204 133 N HN 0.611 nan 8.380 nan 0.000 0.565 134 H N -1.230 117.867 119.070 0.045 0.000 2.267 134 H HA -0.220 4.336 4.556 -0.000 0.000 0.297 134 H C 1.808 177.189 175.328 0.087 0.000 1.080 134 H CA 2.391 58.465 56.048 0.044 0.000 1.278 134 H CB -0.377 29.404 29.762 0.031 0.000 1.365 134 H HN 0.700 nan 8.280 nan 0.000 0.489 135 H N 0.826 119.943 119.070 0.079 0.000 2.255 135 H HA -0.206 4.350 4.556 0.000 0.000 0.290 135 H C 2.187 177.484 175.328 -0.051 0.000 1.087 135 H CA 2.545 58.600 56.048 0.013 0.000 1.213 135 H CB -0.498 29.290 29.762 0.043 0.000 1.349 135 H HN 0.606 nan 8.280 nan 0.000 0.487 136 Q N -0.132 119.763 119.800 0.158 0.000 2.135 136 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 136 Q C 2.662 178.662 176.000 -0.000 0.000 0.981 136 Q CA 1.574 57.402 55.803 0.043 0.000 0.856 136 Q CB -0.119 28.605 28.738 -0.023 0.000 0.902 136 Q HN 0.379 nan 8.270 nan 0.000 0.425 137 R N 0.480 120.950 120.500 -0.050 0.000 2.105 137 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 137 R C 1.971 178.166 176.300 -0.175 0.000 1.135 137 R CA 1.242 57.273 56.100 -0.115 0.000 0.967 137 R CB -0.066 30.156 30.300 -0.130 0.000 0.861 137 R HN 0.272 nan 8.270 nan 0.000 0.442 138 I N -0.780 119.668 120.570 -0.203 0.000 2.400 138 I HA -0.068 4.102 4.170 -0.000 0.000 0.248 138 I C 2.311 178.387 176.117 -0.068 0.000 1.109 138 I CA 1.080 62.250 61.300 -0.216 0.000 1.425 138 I CB -0.368 37.499 38.000 -0.221 0.000 1.094 138 I HN 0.363 nan 8.210 nan 0.000 0.425 139 G N 1.072 109.943 108.800 0.119 0.000 2.462 139 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 139 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 139 G C 1.712 176.709 174.900 0.161 0.000 1.121 139 G CA 0.694 45.966 45.100 0.286 0.000 0.758 139 G HN 0.428 nan 8.290 nan 0.000 0.559 140 L N -0.457 120.773 121.223 0.012 0.000 2.270 140 L HA 0.322 4.662 4.340 -0.000 0.000 0.210 140 L C 2.520 179.322 176.870 -0.113 0.000 1.104 140 L CA 1.400 56.212 54.840 -0.048 0.000 0.804 140 L CB -0.192 41.805 42.059 -0.104 0.000 0.937 140 L HN 0.178 nan 8.230 nan 0.000 0.450 141 K N -0.182 120.064 120.400 -0.257 0.000 2.057 141 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 141 K C 0.306 176.597 176.600 -0.516 0.000 1.049 141 K CA 1.509 57.516 56.287 -0.468 0.000 0.931 141 K CB -0.120 31.918 32.500 -0.770 0.000 0.714 141 K HN 0.411 nan 8.250 nan 0.000 0.440 142 Y N -0.047 120.043 120.300 -0.349 0.000 2.833 142 Y HA 0.140 4.690 4.550 0.000 0.000 0.339 142 Y C 0.654 176.229 175.900 -0.542 0.000 1.032 142 Y CA -1.001 56.733 58.100 -0.610 0.000 1.450 142 Y CB -0.329 37.410 38.460 -1.202 0.000 1.296 142 Y HN 0.066 nan 8.280 nan 0.000 0.535 143 F N 1.765 121.596 119.950 -0.199 0.000 2.186 143 F HA -0.116 4.411 4.527 0.000 0.000 0.299 143 F C 2.007 177.790 175.800 -0.030 0.000 1.090 143 F CA 2.071 60.024 58.000 -0.078 0.000 1.307 143 F CB -0.308 38.649 39.000 -0.072 0.000 1.019 143 F HN 0.265 nan 8.300 nan 0.000 0.489 144 E N 0.082 120.271 120.200 -0.019 0.000 2.047 144 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 144 E C 1.802 178.349 176.600 -0.089 0.000 0.987 144 E CA 1.697 58.058 56.400 -0.064 0.000 0.799 144 E CB -1.172 28.548 29.700 0.033 0.000 0.752 144 E HN 0.464 nan 8.360 nan 0.000 0.449 145 D N -0.509 119.850 120.400 -0.068 0.000 2.144 145 D HA -0.047 4.593 4.640 -0.000 0.000 0.200 145 D C 1.458 177.811 176.300 0.088 0.000 0.978 145 D CA 0.721 54.709 54.000 -0.020 0.000 0.833 145 D CB -0.327 40.442 40.800 -0.052 0.000 0.961 145 D HN 0.412 nan 8.370 nan 0.000 0.470 146 F N 1.248 121.161 119.950 -0.061 0.000 2.699 146 F HA 0.039 4.565 4.527 -0.000 0.000 0.298 146 F C 2.106 177.811 175.800 -0.158 0.000 1.154 146 F CA 0.330 58.276 58.000 -0.090 0.000 1.457 146 F CB -0.170 38.796 39.000 -0.057 0.000 1.106 146 F HN -0.026 nan 8.300 nan 0.000 0.585 147 E N 0.228 120.398 120.200 -0.050 0.000 2.216 147 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 147 E C 0.655 177.224 176.600 -0.051 0.000 0.973 147 E CA 0.144 56.464 56.400 -0.132 0.000 0.851 147 E CB 0.089 29.617 29.700 -0.286 0.000 0.804 147 E HN 0.297 nan 8.360 nan 0.000 0.477 148 K N 1.947 122.334 120.400 -0.020 0.000 2.436 148 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 148 K C 0.586 177.195 176.600 0.015 0.000 0.999 148 K CA 0.004 56.293 56.287 0.003 0.000 0.980 148 K CB 0.716 33.226 32.500 0.017 0.000 0.919 148 K HN -0.147 nan 8.250 nan 0.000 0.484 149 R N 1.828 122.337 120.500 0.014 0.000 2.637 149 R HA 0.299 4.639 4.340 -0.000 0.000 0.269 149 R C 0.382 176.699 176.300 0.028 0.000 1.089 149 R CA -0.241 55.870 56.100 0.018 0.000 1.177 149 R CB 0.282 30.593 30.300 0.019 0.000 1.091 149 R HN 0.553 nan 8.270 nan 0.000 0.540 150 I N 2.954 123.541 120.570 0.028 0.000 2.378 150 I HA 0.270 4.440 4.170 -0.000 0.000 0.291 150 I C -2.108 174.037 176.117 0.047 0.000 0.992 150 I CA -2.473 58.846 61.300 0.033 0.000 1.154 150 I CB 1.844 39.849 38.000 0.009 0.000 1.315 150 I HN 0.136 nan 8.210 nan 0.000 0.448 151 P HA 0.171 nan 4.420 nan 0.000 0.272 151 P C 0.430 177.780 177.300 0.083 0.000 1.223 151 P CA -0.454 62.686 63.100 0.066 0.000 0.784 151 P CB 0.846 32.587 31.700 0.070 0.000 0.923 152 R N 1.832 122.394 120.500 0.104 0.000 2.096 152 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 152 R C 1.856 178.241 176.300 0.142 0.000 1.127 152 R CA 1.666 57.865 56.100 0.165 0.000 0.968 152 R CB -0.350 30.029 30.300 0.130 0.000 0.861 152 R HN 0.446 nan 8.270 nan 0.000 0.440 153 E N 1.000 121.254 120.200 0.090 0.000 2.085 153 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 153 E C 1.420 178.046 176.600 0.043 0.000 0.994 153 E CA 2.070 58.512 56.400 0.069 0.000 0.801 153 E CB -0.068 29.671 29.700 0.065 0.000 0.743 153 E HN 0.493 nan 8.360 nan 0.000 0.453 154 E N -0.860 119.359 120.200 0.032 0.000 2.152 154 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 154 E C 2.034 178.594 176.600 -0.067 0.000 0.983 154 E CA 0.971 57.346 56.400 -0.041 0.000 0.818 154 E CB -0.077 29.608 29.700 -0.026 0.000 0.758 154 E HN 0.325 nan 8.360 nan 0.000 0.467 155 M N 0.353 119.930 119.600 -0.039 0.000 2.159 155 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 155 M C 2.274 178.470 176.300 -0.174 0.000 1.063 155 M CA 1.308 56.502 55.300 -0.177 0.000 1.110 155 M CB -0.673 31.795 32.600 -0.221 0.000 1.374 155 M HN 0.186 nan 8.290 nan 0.000 0.411 156 L N -0.455 120.788 121.223 0.035 0.000 2.027 156 L HA -0.240 4.100 4.340 -0.000 0.000 0.206 156 L C 2.615 179.466 176.870 -0.032 0.000 1.074 156 L CA 1.280 56.165 54.840 0.075 0.000 0.745 156 L CB -0.721 41.408 42.059 0.117 0.000 0.898 156 L HN 0.356 nan 8.230 nan 0.000 0.433 157 Q N -0.457 119.307 119.800 -0.060 0.000 2.061 157 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 157 Q C 2.301 178.202 176.000 -0.166 0.000 0.984 157 Q CA 1.842 57.578 55.803 -0.112 0.000 0.846 157 Q CB -0.235 28.416 28.738 -0.144 0.000 0.902 157 Q HN 0.479 nan 8.270 nan 0.000 0.421 158 M N 0.274 119.788 119.600 -0.144 0.000 2.080 158 M HA -0.275 4.205 4.480 -0.000 0.000 0.260 158 M C 2.375 178.537 176.300 -0.231 0.000 1.068 158 M CA 1.745 56.974 55.300 -0.117 0.000 1.109 158 M CB -0.303 32.315 32.600 0.029 0.000 1.342 158 M HN 0.217 nan 8.290 nan 0.000 0.405 159 Q N 0.572 120.260 119.800 -0.187 0.000 2.096 159 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 159 Q C 1.359 177.265 176.000 -0.157 0.000 0.982 159 Q CA 1.957 57.664 55.803 -0.160 0.000 0.850 159 Q CB -0.033 28.644 28.738 -0.102 0.000 0.901 159 Q HN 0.459 nan 8.270 nan 0.000 0.422 160 D N 0.549 120.860 120.400 -0.148 0.000 2.104 160 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 160 D C 1.974 178.149 176.300 -0.208 0.000 0.994 160 D CA 1.332 55.251 54.000 -0.136 0.000 0.830 160 D CB -0.317 40.418 40.800 -0.107 0.000 0.959 160 D HN 0.390 nan 8.370 nan 0.000 0.452 161 I N 0.658 121.023 120.570 -0.342 0.000 2.151 161 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 161 I C 2.468 178.338 176.117 -0.412 0.000 1.080 161 I CA 0.867 61.888 61.300 -0.466 0.000 1.339 161 I CB -0.409 37.056 38.000 -0.891 0.000 1.039 161 I HN -0.080 nan 8.210 nan 0.000 0.409 162 V N 1.112 120.771 119.914 -0.425 0.000 2.237 162 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 162 V C 2.436 178.437 176.094 -0.154 0.000 1.046 162 V CA 1.768 63.923 62.300 -0.242 0.000 1.007 162 V CB -0.557 31.183 31.823 -0.139 0.000 0.638 162 V HN 0.348 nan 8.190 nan 0.000 0.445 163 L N -0.043 121.107 121.223 -0.122 0.000 2.012 163 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 163 L C 2.404 179.236 176.870 -0.063 0.000 1.073 163 L CA 2.028 56.826 54.840 -0.070 0.000 0.748 163 L CB -0.760 41.277 42.059 -0.037 0.000 0.891 163 L HN 0.396 nan 8.230 nan 0.000 0.431 164 N N -0.534 118.118 118.700 -0.080 0.000 2.084 164 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 164 N C 1.820 177.296 175.510 -0.055 0.000 1.030 164 N CA 1.014 54.027 53.050 -0.061 0.000 0.849 164 N CB -0.017 38.428 38.487 -0.071 0.000 1.012 164 N HN 0.200 nan 8.380 nan 0.000 0.423 165 E N 0.111 120.260 120.200 -0.085 0.000 2.110 165 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 165 E C 2.046 178.612 176.600 -0.057 0.000 0.988 165 E CA 0.583 56.941 56.400 -0.069 0.000 0.804 165 E CB -0.395 29.250 29.700 -0.092 0.000 0.745 165 E HN 0.184 nan 8.360 nan 0.000 0.458 166 V N 1.062 120.922 119.914 -0.089 0.000 2.407 166 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 166 V C 2.377 178.492 176.094 0.035 0.000 1.055 166 V CA 1.760 63.986 62.300 -0.124 0.000 1.049 166 V CB -0.297 31.419 31.823 -0.179 0.000 0.662 166 V HN 0.152 nan 8.190 nan 0.000 0.455 167 K N -0.380 120.042 120.400 0.036 0.000 2.314 167 K HA -0.016 4.304 4.320 -0.000 0.000 0.198 167 K C 2.172 178.811 176.600 0.065 0.000 1.045 167 K CA 0.438 56.769 56.287 0.074 0.000 0.988 167 K CB 0.049 32.572 32.500 0.039 0.000 0.783 167 K HN 0.279 nan 8.250 nan 0.000 0.484 168 K N 0.238 120.662 120.400 0.039 0.000 2.217 168 K HA -0.090 4.230 4.320 -0.000 0.000 0.202 168 K C 1.705 178.339 176.600 0.056 0.000 1.051 168 K CA 0.626 56.932 56.287 0.032 0.000 0.952 168 K CB 0.174 32.679 32.500 0.008 0.000 0.736 168 K HN 0.022 nan 8.250 nan 0.000 0.453 169 L N 0.578 121.857 121.223 0.094 0.000 2.049 169 L HA 0.027 4.367 4.340 -0.000 0.000 0.203 169 L C 0.093 177.058 176.870 0.158 0.000 1.074 169 L CA 1.509 56.428 54.840 0.132 0.000 0.749 169 L CB 0.107 42.271 42.059 0.176 0.000 0.907 169 L HN 0.099 nan 8.230 nan 0.000 0.439 170 D N -2.756 117.786 120.400 0.235 0.000 2.927 170 D HA 0.244 4.884 4.640 -0.000 0.000 0.219 170 D C -2.266 174.101 176.300 0.112 0.000 1.248 170 D CA -1.461 52.603 54.000 0.107 0.000 0.861 170 D CB 2.044 42.791 40.800 -0.088 0.000 1.677 170 D HN -0.204 nan 8.370 nan 0.000 0.511 171 P HA 0.049 nan 4.420 nan 0.000 0.224 171 P C 0.680 177.968 177.300 -0.020 0.000 1.157 171 P CA 0.722 63.836 63.100 0.022 0.000 0.799 171 P CB 0.490 32.191 31.700 0.002 0.000 0.809 172 E N -1.593 118.535 120.200 -0.120 0.000 2.418 172 E HA -0.084 4.266 4.350 -0.000 0.000 0.197 172 E C 0.065 176.493 176.600 -0.288 0.000 1.026 172 E CA 0.051 56.294 56.400 -0.262 0.000 0.862 172 E CB -0.331 29.092 29.700 -0.462 0.000 0.799 172 E HN 0.256 nan 8.360 nan 0.000 0.518 173 Y N 0.638 120.862 120.300 -0.127 0.000 2.683 173 Y HA -0.020 4.530 4.550 -0.000 0.000 0.340 173 Y C 0.554 176.387 175.900 -0.111 0.000 1.245 173 Y CA 0.449 58.509 58.100 -0.066 0.000 1.485 173 Y CB 0.287 38.756 38.460 0.016 0.000 1.328 173 Y HN -0.104 nan 8.280 nan 0.000 0.603 174 I N 2.968 123.571 120.570 0.055 0.000 2.468 174 I HA 0.531 4.701 4.170 -0.000 0.000 0.285 174 I C -0.701 175.356 176.117 -0.100 0.000 1.039 174 I CA -0.805 60.443 61.300 -0.087 0.000 1.074 174 I CB 1.471 39.303 38.000 -0.280 0.000 1.228 174 I HN 0.582 nan 8.210 nan 0.000 0.436 175 A N 4.014 126.845 122.820 0.019 0.000 2.331 175 A HA 0.884 5.204 4.320 -0.000 0.000 0.320 175 A C -0.443 177.239 177.584 0.164 0.000 1.138 175 A CA -0.488 51.598 52.037 0.081 0.000 0.790 175 A CB 1.284 20.288 19.000 0.006 0.000 1.206 175 A HN 0.587 nan 8.150 nan 0.000 0.470 176 T N 1.998 116.701 114.554 0.249 0.000 2.847 176 T HA 0.380 4.730 4.350 -0.000 0.000 0.291 176 T C -0.392 174.398 174.700 0.150 0.000 0.998 176 T CA -0.356 61.869 62.100 0.208 0.000 0.967 176 T CB 1.152 70.153 68.868 0.221 0.000 0.954 176 T HN 0.432 nan 8.240 nan 0.000 0.441 177 V N 3.938 123.937 119.914 0.141 0.000 2.403 177 V HA 0.101 4.221 4.120 -0.000 0.000 0.265 177 V C 0.761 176.985 176.094 0.217 0.000 1.034 177 V CA -0.226 62.144 62.300 0.118 0.000 1.036 177 V CB -1.083 30.762 31.823 0.038 0.000 1.032 177 V HN 1.053 nan 8.190 nan 0.000 0.478 178 C N 3.604 122.994 119.300 0.149 0.000 2.566 178 C HA 1.000 5.460 4.460 -0.000 0.000 0.401 178 C C 1.159 176.247 174.990 0.164 0.000 2.232 178 C CA 0.272 59.385 59.018 0.158 0.000 1.808 178 C CB 0.623 28.439 27.740 0.126 0.000 2.068 178 C HN 1.271 nan 8.230 nan 0.000 0.441 179 G N 0.403 109.279 108.800 0.126 0.000 2.660 179 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.247 179 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.247 179 G C 0.698 175.656 174.900 0.098 0.000 1.328 179 G CA 0.546 45.708 45.100 0.103 0.000 0.884 179 G HN 1.590 nan 8.290 nan 0.000 0.531 180 S N -0.842 114.905 115.700 0.079 0.000 2.419 180 S HA -0.085 4.385 4.470 -0.000 0.000 0.233 180 S C 2.153 176.795 174.600 0.070 0.000 1.016 180 S CA 2.083 60.312 58.200 0.049 0.000 0.974 180 S CB -0.385 62.839 63.200 0.038 0.000 0.786 180 S HN 1.638 nan 8.310 nan 0.000 0.492 181 F N 2.780 122.723 119.950 -0.011 0.000 2.091 181 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 181 F C 2.629 178.422 175.800 -0.011 0.000 1.103 181 F CA 1.999 59.993 58.000 -0.009 0.000 1.228 181 F CB -0.321 38.678 39.000 -0.003 0.000 0.984 181 F HN 0.174 nan 8.300 nan 0.000 0.477 182 R N 0.460 120.936 120.500 -0.040 0.000 2.237 182 R HA -0.017 4.323 4.340 -0.000 0.000 0.219 182 R C 1.644 177.835 176.300 -0.182 0.000 1.080 182 R CA 0.809 56.822 56.100 -0.146 0.000 0.995 182 R CB -0.148 30.180 30.300 0.047 0.000 0.875 182 R HN 0.281 nan 8.270 nan 0.000 0.462 183 R N -0.428 119.985 120.500 -0.144 0.000 2.363 183 R HA 0.123 4.463 4.340 -0.000 0.000 0.236 183 R C 0.353 176.554 176.300 -0.164 0.000 0.966 183 R CA 0.554 56.565 56.100 -0.148 0.000 1.100 183 R CB 0.591 30.823 30.300 -0.114 0.000 1.125 183 R HN 0.384 nan 8.270 nan 0.000 0.514 184 G N 1.221 109.879 108.800 -0.235 0.000 2.225 184 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.264 184 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.264 184 G C 0.201 175.018 174.900 -0.137 0.000 1.060 184 G CA 0.137 45.105 45.100 -0.219 0.000 0.833 184 G HN 0.507 nan 8.290 nan 0.000 0.498 185 A N -0.560 122.197 122.820 -0.106 0.000 2.445 185 A HA 0.625 4.945 4.320 -0.000 0.000 0.242 185 A C 1.285 178.869 177.584 -0.000 0.000 1.075 185 A CA 0.467 52.488 52.037 -0.027 0.000 0.777 185 A CB 0.391 19.404 19.000 0.022 0.000 1.013 185 A HN 0.271 nan 8.150 nan 0.000 0.493 186 E N 0.143 120.350 120.200 0.011 0.000 2.442 186 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 186 E C 0.376 177.009 176.600 0.055 0.000 1.030 186 E CA 1.092 57.508 56.400 0.026 0.000 0.869 186 E CB 0.060 29.768 29.700 0.013 0.000 0.857 186 E HN 0.737 nan 8.360 nan 0.000 0.505 187 S N -1.407 114.330 115.700 0.060 0.000 2.579 187 S HA 0.686 5.156 4.470 -0.000 0.000 0.272 187 S C -0.378 174.268 174.600 0.077 0.000 1.141 187 S CA -0.817 57.424 58.200 0.069 0.000 0.843 187 S CB 2.414 65.641 63.200 0.045 0.000 1.122 187 S HN -0.138 nan 8.310 nan 0.000 0.468 188 S N -0.230 115.512 115.700 0.070 0.000 2.632 188 S HA 0.764 5.234 4.470 -0.000 0.000 0.289 188 S C 0.925 175.536 174.600 0.018 0.000 1.115 188 S CA -0.435 57.798 58.200 0.056 0.000 0.889 188 S CB 1.566 64.805 63.200 0.065 0.000 1.116 188 S HN 1.101 nan 8.310 nan 0.000 0.486 189 G N 0.338 109.138 108.800 0.001 0.000 2.608 189 G HA2 0.260 4.220 3.960 -0.000 0.000 0.210 189 G HA3 0.260 4.220 3.960 -0.000 0.000 0.210 189 G C -0.041 174.828 174.900 -0.053 0.000 1.139 189 G CA 0.213 45.301 45.100 -0.020 0.000 0.812 189 G HN 0.800 nan 8.290 nan 0.000 0.529 190 D N -1.877 118.486 120.400 -0.063 0.000 2.671 190 D HA 0.199 4.839 4.640 -0.000 0.000 0.273 190 D C -1.080 175.163 176.300 -0.096 0.000 1.264 190 D CA -0.797 53.141 54.000 -0.103 0.000 0.788 190 D CB 0.987 41.699 40.800 -0.146 0.000 1.324 190 D HN 0.012 nan 8.370 nan 0.000 0.424 191 M N 1.593 121.126 119.600 -0.111 0.000 2.061 191 M HA 0.273 4.753 4.480 -0.000 0.000 0.346 191 M C -1.393 174.856 176.300 -0.085 0.000 1.112 191 M CA -0.349 54.885 55.300 -0.111 0.000 1.021 191 M CB 0.727 33.268 32.600 -0.098 0.000 1.530 191 M HN 0.292 nan 8.290 nan 0.000 0.437 192 D N 4.471 124.826 120.400 -0.074 0.000 2.329 192 D HA 0.445 5.085 4.640 -0.000 0.000 0.232 192 D C -1.377 174.900 176.300 -0.037 0.000 1.088 192 D CA -0.164 53.793 54.000 -0.072 0.000 0.835 192 D CB 1.316 42.062 40.800 -0.090 0.000 1.078 192 D HN 0.399 nan 8.370 nan 0.000 0.495 193 V N 4.737 124.638 119.914 -0.021 0.000 2.513 193 V HA 0.435 4.555 4.120 -0.000 0.000 0.299 193 V C 0.007 176.126 176.094 0.042 0.000 1.035 193 V CA -0.853 61.460 62.300 0.021 0.000 0.889 193 V CB 1.676 33.517 31.823 0.029 0.000 0.988 193 V HN 0.464 nan 8.190 nan 0.000 0.440 194 L N 5.213 126.500 121.223 0.107 0.000 2.313 194 L HA 0.606 4.946 4.340 -0.000 0.000 0.283 194 L C -0.747 176.331 176.870 0.347 0.000 1.013 194 L CA -0.550 54.411 54.840 0.201 0.000 0.816 194 L CB 1.621 43.766 42.059 0.142 0.000 1.236 194 L HN 0.427 nan 8.230 nan 0.000 0.419 195 L N 2.529 123.917 121.223 0.274 0.000 2.330 195 L HA 0.842 5.182 4.340 -0.000 0.000 0.271 195 L C -0.179 176.775 176.870 0.141 0.000 1.013 195 L CA 0.256 55.182 54.840 0.143 0.000 0.816 195 L CB 2.226 44.305 42.059 0.033 0.000 1.287 195 L HN 0.680 nan 8.230 nan 0.000 0.435 196 T N 1.613 116.155 114.554 -0.021 0.000 2.739 196 T HA 0.445 4.795 4.350 -0.000 0.000 0.303 196 T C -2.141 172.655 174.700 0.160 0.000 1.389 196 T CA -0.449 61.663 62.100 0.021 0.000 1.001 196 T CB 0.716 69.353 68.868 -0.386 0.000 1.436 196 T HN 0.790 nan 8.240 nan 0.000 0.500 197 H N 1.143 120.269 119.070 0.094 0.000 3.026 197 H HA 0.327 4.883 4.556 -0.000 0.000 0.352 197 H C -2.475 172.879 175.328 0.042 0.000 1.090 197 H CA -1.389 54.681 56.048 0.038 0.000 1.268 197 H CB 2.662 32.432 29.762 0.012 0.000 1.816 197 H HN 0.333 nan 8.280 nan 0.000 0.518 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 0.919 178.302 177.300 0.138 0.000 1.150 198 P CA 1.160 64.248 63.100 -0.019 0.000 0.843 198 P CB 0.421 32.047 31.700 -0.124 0.000 0.787 199 N N -1.629 117.289 118.700 0.363 0.000 2.571 199 N HA -0.055 4.685 4.740 -0.000 0.000 0.189 199 N C -0.088 175.582 175.510 0.266 0.000 1.154 199 N CA 0.417 53.631 53.050 0.274 0.000 0.907 199 N CB -0.372 38.255 38.487 0.234 0.000 0.977 199 N HN 0.179 nan 8.380 nan 0.000 0.449 200 F N 1.528 121.549 119.950 0.119 0.000 2.443 200 F HA 0.295 4.822 4.527 -0.000 0.000 0.369 200 F C 0.551 176.398 175.800 0.078 0.000 1.090 200 F CA -1.048 56.996 58.000 0.074 0.000 1.129 200 F CB 0.053 39.092 39.000 0.065 0.000 1.367 200 F HN -0.196 nan 8.300 nan 0.000 0.465 201 T N 0.100 114.472 114.554 -0.303 0.000 2.891 201 T HA 0.309 4.659 4.350 -0.000 0.000 0.294 201 T C 1.171 175.539 174.700 -0.554 0.000 1.065 201 T CA 0.160 62.038 62.100 -0.371 0.000 0.936 201 T CB 0.922 69.712 68.868 -0.129 0.000 1.415 201 T HN 0.451 nan 8.240 nan 0.000 0.572 202 S N -0.957 114.566 115.700 -0.296 0.000 2.548 202 S HA 0.136 4.606 4.470 -0.000 0.000 0.215 202 S C 0.934 175.480 174.600 -0.089 0.000 0.976 202 S CA -0.354 57.727 58.200 -0.197 0.000 0.908 202 S CB -0.200 62.931 63.200 -0.116 0.000 0.781 202 S HN 0.699 nan 8.310 nan 0.000 0.519 203 E N 2.258 122.414 120.200 -0.073 0.000 2.451 203 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 203 E C 0.208 176.811 176.600 0.005 0.000 1.027 203 E CA 0.022 56.408 56.400 -0.023 0.000 0.914 203 E CB 0.572 30.262 29.700 -0.016 0.000 1.054 203 E HN 0.687 nan 8.360 nan 0.000 0.461 204 S N -0.231 115.481 115.700 0.021 0.000 2.677 204 S HA 0.489 4.959 4.470 -0.000 0.000 0.304 204 S C 0.284 174.969 174.600 0.141 0.000 1.108 204 S CA -0.780 57.471 58.200 0.084 0.000 0.944 204 S CB 1.833 65.107 63.200 0.123 0.000 1.127 204 S HN 0.048 nan 8.310 nan 0.000 0.511 205 S N 0.760 116.537 115.700 0.130 0.000 2.576 205 S HA 0.244 4.714 4.470 -0.000 0.000 0.272 205 S C -0.124 174.576 174.600 0.167 0.000 1.352 205 S CA -0.594 57.676 58.200 0.117 0.000 1.021 205 S CB -0.434 62.809 63.200 0.071 0.000 0.887 205 S HN 0.764 nan 8.310 nan 0.000 0.542 206 K N 1.293 121.758 120.400 0.109 0.000 2.414 206 K HA 0.086 4.406 4.320 -0.000 0.000 0.272 206 K C -0.022 176.537 176.600 -0.067 0.000 0.993 206 K CA 0.278 56.592 56.287 0.045 0.000 0.964 206 K CB 0.093 32.608 32.500 0.025 0.000 0.925 206 K HN 0.646 nan 8.250 nan 0.000 0.487 207 Q N 1.867 121.505 119.800 -0.269 0.000 3.180 207 Q HA 0.124 4.463 4.340 -0.000 0.000 0.317 207 Q C -2.159 173.648 176.000 -0.321 0.000 0.824 207 Q CA -1.343 54.295 55.803 -0.276 0.000 0.926 207 Q CB 1.188 29.744 28.738 -0.304 0.000 1.487 207 Q HN 0.399 nan 8.270 nan 0.000 0.389 208 P HA -0.200 nan 4.420 nan 0.000 0.218 208 P C 1.045 178.161 177.300 -0.306 0.000 1.146 208 P CA 1.076 64.002 63.100 -0.290 0.000 0.813 208 P CB 0.407 32.069 31.700 -0.065 0.000 0.778 209 K N -0.497 119.848 120.400 -0.093 0.000 2.442 209 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 209 K C 1.754 178.324 176.600 -0.051 0.000 1.042 209 K CA 0.676 56.960 56.287 -0.005 0.000 0.958 209 K CB -1.018 31.488 32.500 0.010 0.000 0.766 209 K HN 0.117 nan 8.250 nan 0.000 0.474 210 L N -0.357 120.793 121.223 -0.122 0.000 2.156 210 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 210 L C 1.924 178.798 176.870 0.006 0.000 1.095 210 L CA 0.460 55.282 54.840 -0.030 0.000 0.770 210 L CB -0.289 41.702 42.059 -0.113 0.000 0.914 210 L HN 0.206 nan 8.230 nan 0.000 0.439 211 L N -1.395 119.728 121.223 -0.166 0.000 2.130 211 L HA -0.074 4.266 4.340 -0.000 0.000 0.200 211 L C 2.661 179.424 176.870 -0.177 0.000 1.075 211 L CA 1.628 56.345 54.840 -0.205 0.000 0.768 211 L CB -0.773 41.109 42.059 -0.295 0.000 0.933 211 L HN 0.140 nan 8.230 nan 0.000 0.451 212 H N 0.105 119.133 119.070 -0.070 0.000 2.353 212 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 212 H C 2.360 177.634 175.328 -0.090 0.000 1.103 212 H CA 1.863 57.860 56.048 -0.085 0.000 1.293 212 H CB -0.336 29.394 29.762 -0.052 0.000 1.372 212 H HN 0.335 nan 8.280 nan 0.000 0.501 213 R N 0.627 121.163 120.500 0.059 0.000 2.094 213 R HA -0.124 4.216 4.340 -0.000 0.000 0.239 213 R C 2.319 178.605 176.300 -0.024 0.000 1.137 213 R CA 1.780 57.898 56.100 0.030 0.000 0.943 213 R CB -0.385 29.955 30.300 0.066 0.000 0.850 213 R HN 0.069 nan 8.270 nan 0.000 0.433 214 V N 0.029 119.895 119.914 -0.080 0.000 2.407 214 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 214 V C 2.281 178.272 176.094 -0.172 0.000 1.055 214 V CA 1.616 63.813 62.300 -0.170 0.000 1.049 214 V CB -0.107 31.524 31.823 -0.319 0.000 0.662 214 V HN 0.242 nan 8.190 nan 0.000 0.455 215 V N -0.282 119.508 119.914 -0.207 0.000 2.358 215 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 215 V C 2.361 178.308 176.094 -0.246 0.000 1.047 215 V CA 1.920 64.006 62.300 -0.357 0.000 1.035 215 V CB -0.556 30.945 31.823 -0.537 0.000 0.658 215 V HN 0.602 nan 8.190 nan 0.000 0.452 216 E N -0.261 119.860 120.200 -0.132 0.000 2.106 216 E HA -0.274 4.076 4.350 -0.000 0.000 0.192 216 E C 2.246 178.814 176.600 -0.053 0.000 0.984 216 E CA 1.249 57.603 56.400 -0.077 0.000 0.806 216 E CB -0.111 29.566 29.700 -0.039 0.000 0.750 216 E HN 0.507 nan 8.360 nan 0.000 0.458 217 Q N 1.053 120.823 119.800 -0.051 0.000 2.119 217 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 217 Q C 1.839 177.826 176.000 -0.022 0.000 0.972 217 Q CA 1.223 57.008 55.803 -0.031 0.000 0.847 217 Q CB -0.165 28.555 28.738 -0.030 0.000 0.903 217 Q HN 0.287 nan 8.270 nan 0.000 0.433 218 L N 0.218 121.422 121.223 -0.032 0.000 2.456 218 L HA -0.138 4.202 4.340 -0.000 0.000 0.224 218 L C 2.244 179.152 176.870 0.064 0.000 1.148 218 L CA 0.817 55.679 54.840 0.037 0.000 0.825 218 L CB -0.245 41.852 42.059 0.064 0.000 0.937 218 L HN 0.351 nan 8.230 nan 0.000 0.450 219 Q N -0.295 119.510 119.800 0.008 0.000 2.134 219 Q HA -0.109 4.231 4.340 -0.000 0.000 0.195 219 Q C 2.027 178.046 176.000 0.032 0.000 0.958 219 Q CA 0.674 56.490 55.803 0.022 0.000 0.840 219 Q CB 0.004 28.741 28.738 -0.002 0.000 0.918 219 Q HN 0.404 nan 8.270 nan 0.000 0.467 220 K N 0.837 121.248 120.400 0.017 0.000 2.059 220 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 220 K C 2.031 178.648 176.600 0.029 0.000 1.050 220 K CA 1.967 58.265 56.287 0.018 0.000 0.927 220 K CB -0.412 32.093 32.500 0.008 0.000 0.714 220 K HN 0.212 nan 8.250 nan 0.000 0.447 221 V N -1.190 118.744 119.914 0.034 0.000 3.592 221 V HA 0.102 4.222 4.120 -0.000 0.000 0.272 221 V C -0.007 176.132 176.094 0.076 0.000 1.228 221 V CA 0.148 62.472 62.300 0.039 0.000 1.173 221 V CB -1.158 30.676 31.823 0.018 0.000 0.873 221 V HN 0.321 nan 8.190 nan 0.000 0.476 222 R N -1.977 118.573 120.500 0.084 0.000 3.422 222 R HA -0.233 4.107 4.340 -0.000 0.000 0.267 222 R C 0.494 176.883 176.300 0.148 0.000 1.074 222 R CA 0.994 57.150 56.100 0.093 0.000 0.718 222 R CB -2.505 27.838 30.300 0.072 0.000 1.157 222 R HN 0.644 nan 8.270 nan 0.000 0.440 223 F N 0.425 120.369 119.950 -0.010 0.000 2.274 223 F HA 0.301 4.828 4.527 0.000 0.000 0.288 223 F C 1.034 176.839 175.800 0.008 0.000 1.069 223 F CA 0.357 58.344 58.000 -0.021 0.000 1.343 223 F CB 0.467 39.442 39.000 -0.043 0.000 1.089 223 F HN 0.017 nan 8.300 nan 0.000 0.517 224 I N 1.770 122.301 120.570 -0.065 0.000 2.396 224 I HA 0.068 4.238 4.170 -0.000 0.000 0.289 224 I C 1.394 177.518 176.117 0.011 0.000 1.056 224 I CA 0.391 61.637 61.300 -0.090 0.000 1.365 224 I CB 1.287 39.299 38.000 0.019 0.000 1.407 224 I HN 0.237 nan 8.210 nan 0.000 0.509 225 T N 0.518 115.088 114.554 0.026 0.000 3.033 225 T HA 0.184 4.534 4.350 -0.000 0.000 0.248 225 T C 0.258 175.043 174.700 0.140 0.000 1.040 225 T CA 0.258 62.417 62.100 0.099 0.000 1.133 225 T CB 0.086 69.046 68.868 0.153 0.000 0.895 225 T HN 0.537 nan 8.240 nan 0.000 0.465 226 D N -0.122 120.376 120.400 0.163 0.000 2.602 226 D HA 0.514 5.154 4.640 -0.000 0.000 0.236 226 D C -1.419 175.003 176.300 0.202 0.000 1.209 226 D CA -0.518 53.597 54.000 0.192 0.000 0.831 226 D CB 2.122 43.050 40.800 0.212 0.000 1.478 226 D HN -0.029 nan 8.370 nan 0.000 0.438 227 T N 1.261 115.949 114.554 0.224 0.000 2.795 227 T HA 0.333 4.683 4.350 -0.000 0.000 0.282 227 T C 0.983 175.714 174.700 0.051 0.000 0.980 227 T CA -0.446 61.740 62.100 0.145 0.000 1.012 227 T CB 0.991 69.994 68.868 0.225 0.000 0.936 227 T HN 0.233 nan 8.240 nan 0.000 0.457 228 L N 1.608 122.680 121.223 -0.252 0.000 2.189 228 L HA 0.320 4.660 4.340 -0.000 0.000 0.199 228 L C 1.159 177.810 176.870 -0.365 0.000 1.074 228 L CA 0.300 54.873 54.840 -0.445 0.000 0.783 228 L CB 0.177 41.774 42.059 -0.769 0.000 0.955 228 L HN 0.538 nan 8.230 nan 0.000 0.460 229 S N -0.560 114.924 115.700 -0.361 0.000 2.603 229 S HA 0.274 4.744 4.470 -0.000 0.000 0.274 229 S C -0.873 173.638 174.600 -0.149 0.000 1.168 229 S CA -0.710 57.392 58.200 -0.163 0.000 0.963 229 S CB 1.306 64.458 63.200 -0.080 0.000 1.078 229 S HN 0.104 nan 8.310 nan 0.000 0.477 230 K N 3.830 124.249 120.400 0.032 0.000 2.459 230 K HA 0.410 4.730 4.320 -0.000 0.000 0.218 230 K C 0.683 177.412 176.600 0.216 0.000 1.067 230 K CA -0.445 55.977 56.287 0.225 0.000 1.045 230 K CB -0.019 32.638 32.500 0.262 0.000 1.623 230 K HN 0.767 nan 8.250 nan 0.000 0.509 231 G N 1.252 110.151 108.800 0.165 0.000 2.683 231 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.260 231 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.260 231 G C 0.433 175.439 174.900 0.176 0.000 1.238 231 G CA -0.280 44.903 45.100 0.139 0.000 0.934 231 G HN 0.625 nan 8.290 nan 0.000 0.534 232 E N -1.002 119.265 120.200 0.112 0.000 2.046 232 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 232 E C 2.627 179.189 176.600 -0.063 0.000 0.982 232 E CA 1.744 58.172 56.400 0.047 0.000 0.800 232 E CB -0.066 29.662 29.700 0.047 0.000 0.756 232 E HN 0.603 nan 8.360 nan 0.000 0.449 233 T N -1.508 113.050 114.554 0.006 0.000 3.040 233 T HA 0.122 4.472 4.350 -0.000 0.000 0.252 233 T C 0.799 175.525 174.700 0.044 0.000 1.064 233 T CA -0.023 62.087 62.100 0.017 0.000 1.110 233 T CB 0.376 69.297 68.868 0.088 0.000 0.921 233 T HN -0.156 nan 8.240 nan 0.000 0.480 234 K N 0.291 120.730 120.400 0.064 0.000 2.378 234 K HA 0.549 4.869 4.320 -0.000 0.000 0.252 234 K C -2.079 174.597 176.600 0.126 0.000 0.931 234 K CA -1.211 55.122 56.287 0.077 0.000 0.794 234 K CB 1.673 34.201 32.500 0.046 0.000 1.181 234 K HN 0.185 nan 8.250 nan 0.000 0.425 235 F N 5.843 125.786 119.950 -0.011 0.000 2.375 235 F HA 0.426 4.953 4.527 0.000 0.000 0.361 235 F C -0.891 174.892 175.800 -0.028 0.000 1.117 235 F CA -0.694 57.304 58.000 -0.002 0.000 1.037 235 F CB 0.835 39.838 39.000 0.006 0.000 1.192 235 F HN 0.381 nan 8.300 nan 0.000 0.452 236 M N 5.980 125.173 119.600 -0.678 0.000 2.209 236 M HA 0.627 5.107 4.480 -0.000 0.000 0.355 236 M C 0.261 175.902 176.300 -1.098 0.000 1.171 236 M CA -0.263 54.639 55.300 -0.662 0.000 1.069 236 M CB 1.338 33.715 32.600 -0.371 0.000 1.622 236 M HN 0.830 nan 8.290 nan 0.000 0.459 237 G N 1.630 109.985 108.800 -0.742 0.000 2.554 237 G HA2 0.652 4.612 3.960 -0.000 0.000 0.306 237 G HA3 0.652 4.612 3.960 -0.000 0.000 0.306 237 G C -1.948 172.873 174.900 -0.131 0.000 1.320 237 G CA -0.572 44.248 45.100 -0.468 0.000 0.800 237 G HN 0.513 nan 8.290 nan 0.000 0.481 238 V N -0.333 119.599 119.914 0.029 0.000 2.680 238 V HA 0.712 4.832 4.120 -0.000 0.000 0.309 238 V C 0.214 176.282 176.094 -0.043 0.000 1.052 238 V CA -0.544 61.793 62.300 0.062 0.000 0.908 238 V CB 0.906 32.846 31.823 0.196 0.000 1.001 238 V HN 1.508 nan 8.190 nan 0.000 0.431 239 C N 2.702 121.890 119.300 -0.186 0.000 3.090 239 C HA 0.893 5.353 4.460 -0.000 0.000 0.305 239 C C -0.978 173.758 174.990 -0.424 0.000 1.292 239 C CA -0.583 58.138 59.018 -0.494 0.000 1.482 239 C CB 1.557 28.591 27.740 -1.176 0.000 1.897 239 C HN 0.988 nan 8.230 nan 0.000 0.469 240 Q N 0.895 120.431 119.800 -0.439 0.000 2.389 240 Q HA 0.632 4.972 4.340 -0.000 0.000 0.277 240 Q C -1.524 174.427 176.000 -0.081 0.000 1.082 240 Q CA -0.665 54.966 55.803 -0.286 0.000 0.810 240 Q CB 2.146 30.661 28.738 -0.371 0.000 1.374 240 Q HN 0.884 nan 8.270 nan 0.000 0.422 241 L N 3.738 124.918 121.223 -0.072 0.000 2.397 241 L HA 0.361 4.701 4.340 -0.000 0.000 0.271 241 L C -2.038 174.844 176.870 0.021 0.000 1.148 241 L CA -1.801 52.990 54.840 -0.082 0.000 0.825 241 L CB 0.653 42.346 42.059 -0.610 0.000 1.117 241 L HN 0.496 nan 8.230 nan 0.000 0.456 242 P HA -0.012 nan 4.420 nan 0.000 0.268 242 P C -0.565 176.838 177.300 0.173 0.000 1.204 242 P CA 0.067 63.218 63.100 0.084 0.000 0.768 242 P CB 0.832 32.563 31.700 0.050 0.000 0.842 243 S N 2.031 117.830 115.700 0.166 0.000 2.472 243 S HA 0.138 4.608 4.470 -0.000 0.000 0.191 243 S C -0.169 174.476 174.600 0.074 0.000 1.244 243 S CA -0.580 57.719 58.200 0.165 0.000 1.227 243 S CB -0.444 62.840 63.200 0.140 0.000 1.381 243 S HN 0.269 nan 8.310 nan 0.000 0.394 244 E N 1.738 121.976 120.200 0.063 0.000 2.392 244 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 244 E C -0.343 176.274 176.600 0.029 0.000 1.108 244 E CA -0.413 56.010 56.400 0.038 0.000 0.916 244 E CB 0.483 30.203 29.700 0.033 0.000 0.989 244 E HN 0.387 nan 8.360 nan 0.000 0.432 245 N N 1.730 120.440 118.700 0.017 0.000 2.372 245 N HA 0.041 4.781 4.740 -0.000 0.000 0.285 245 N C -1.192 174.324 175.510 0.009 0.000 1.008 245 N CA -0.192 52.868 53.050 0.016 0.000 0.880 245 N CB 0.805 39.300 38.487 0.013 0.000 1.239 245 N HN 0.397 nan 8.380 nan 0.000 0.484 246 D N 0.285 120.690 120.400 0.010 0.000 2.772 246 D HA -0.192 4.448 4.640 -0.000 0.000 0.233 246 D C -0.671 175.626 176.300 -0.005 0.000 1.143 246 D CA 0.931 54.934 54.000 0.004 0.000 0.700 246 D CB -0.262 40.540 40.800 0.004 0.000 1.076 246 D HN 0.500 nan 8.370 nan 0.000 0.430 247 E N 0.945 121.140 120.200 -0.008 0.000 2.145 247 E HA 0.201 4.551 4.350 -0.000 0.000 0.270 247 E C -0.056 176.511 176.600 -0.055 0.000 0.906 247 E CA -0.798 55.586 56.400 -0.028 0.000 0.761 247 E CB 0.738 30.426 29.700 -0.020 0.000 1.116 247 E HN -0.000 nan 8.360 nan 0.000 0.408 248 N N 3.422 122.077 118.700 -0.074 0.000 2.223 248 N HA -0.101 4.639 4.740 -0.000 0.000 0.271 248 N C -0.060 175.364 175.510 -0.143 0.000 1.315 248 N CA 0.492 53.488 53.050 -0.090 0.000 0.835 248 N CB 0.364 38.794 38.487 -0.096 0.000 1.066 248 N HN 0.322 nan 8.380 nan 0.000 0.486 249 E N 1.827 121.973 120.200 -0.091 0.000 2.404 249 E HA 0.014 4.364 4.350 -0.000 0.000 0.261 249 E C -0.013 176.507 176.600 -0.133 0.000 1.074 249 E CA 0.091 56.446 56.400 -0.075 0.000 0.917 249 E CB 0.306 29.990 29.700 -0.028 0.000 0.965 249 E HN 0.377 nan 8.360 nan 0.000 0.433 250 Y N 0.824 121.070 120.300 -0.089 0.000 2.379 250 Y HA 0.117 4.667 4.550 -0.000 0.000 0.337 250 Y C -1.521 174.282 175.900 -0.161 0.000 1.238 250 Y CA -1.501 56.541 58.100 -0.097 0.000 1.405 250 Y CB -0.182 38.227 38.460 -0.085 0.000 1.310 250 Y HN 0.315 nan 8.280 nan 0.000 0.569 251 P HA -0.031 nan 4.420 nan 0.000 0.271 251 P C -0.784 176.428 177.300 -0.146 0.000 1.238 251 P CA 0.196 63.283 63.100 -0.022 0.000 0.794 251 P CB 0.441 32.163 31.700 0.035 0.000 0.959 252 H N 1.700 120.678 119.070 -0.154 0.000 2.548 252 H HA 0.316 4.872 4.556 0.000 0.000 0.331 252 H C 0.514 175.836 175.328 -0.010 0.000 1.093 252 H CA 0.027 55.914 56.048 -0.269 0.000 1.367 252 H CB 0.813 30.068 29.762 -0.844 0.000 1.455 252 H HN 0.205 nan 8.280 nan 0.000 0.519 253 R N 2.107 122.679 120.500 0.119 0.000 2.803 253 R HA 0.369 4.708 4.340 -0.000 0.000 0.276 253 R C 0.189 176.493 176.300 0.006 0.000 0.978 253 R CA -1.135 55.034 56.100 0.114 0.000 0.939 253 R CB 1.669 31.954 30.300 -0.025 0.000 1.179 253 R HN 0.498 nan 8.270 nan 0.000 0.472 254 R N 1.429 121.776 120.500 -0.256 0.000 2.389 254 R HA 0.368 4.708 4.340 -0.000 0.000 0.295 254 R C -0.053 176.111 176.300 -0.227 0.000 1.075 254 R CA -0.246 55.596 56.100 -0.430 0.000 1.005 254 R CB 0.461 30.403 30.300 -0.597 0.000 0.987 254 R HN 0.608 nan 8.270 nan 0.000 0.452 255 I N 2.244 122.707 120.570 -0.179 0.000 2.498 255 I HA 0.251 4.421 4.170 -0.000 0.000 0.290 255 I C -1.073 175.004 176.117 -0.065 0.000 1.032 255 I CA -0.701 60.547 61.300 -0.087 0.000 1.073 255 I CB 2.101 40.086 38.000 -0.024 0.000 1.251 255 I HN 0.405 nan 8.210 nan 0.000 0.426 256 D N 7.265 127.636 120.400 -0.048 0.000 2.252 256 D HA 0.622 5.262 4.640 -0.000 0.000 0.245 256 D C -0.812 175.516 176.300 0.045 0.000 1.009 256 D CA 0.102 54.081 54.000 -0.035 0.000 0.870 256 D CB 2.306 43.047 40.800 -0.098 0.000 1.251 256 D HN 0.334 nan 8.370 nan 0.000 0.460 257 I N 1.958 122.588 120.570 0.101 0.000 2.560 257 I HA 0.257 4.427 4.170 -0.000 0.000 0.278 257 I C -0.380 175.783 176.117 0.078 0.000 1.089 257 I CA -0.661 60.699 61.300 0.100 0.000 1.086 257 I CB 1.106 39.191 38.000 0.142 0.000 1.202 257 I HN 0.006 nan 8.210 nan 0.000 0.471 258 R N 4.441 124.965 120.500 0.040 0.000 2.254 258 R HA 0.512 4.852 4.340 -0.000 0.000 0.318 258 R C -0.702 175.669 176.300 0.119 0.000 1.031 258 R CA -0.911 55.225 56.100 0.059 0.000 0.905 258 R CB 1.877 32.185 30.300 0.013 0.000 1.050 258 R HN 0.357 nan 8.270 nan 0.000 0.456 259 L N 4.839 126.135 121.223 0.122 0.000 2.305 259 L HA 0.425 4.765 4.340 -0.000 0.000 0.281 259 L C -0.737 176.320 176.870 0.312 0.000 1.085 259 L CA 0.172 55.114 54.840 0.169 0.000 0.813 259 L CB 0.675 42.759 42.059 0.042 0.000 1.157 259 L HN 0.541 nan 8.230 nan 0.000 0.436 260 I N 5.844 126.664 120.570 0.416 0.000 2.619 260 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 260 I C -2.321 174.027 176.117 0.386 0.000 1.100 260 I CA -2.100 59.461 61.300 0.436 0.000 1.043 260 I CB 2.156 40.405 38.000 0.415 0.000 1.239 260 I HN 0.465 nan 8.210 nan 0.000 0.420 261 P HA -0.001 nan 4.420 nan 0.000 0.264 261 P C 0.313 177.601 177.300 -0.021 0.000 1.193 261 P CA -0.126 62.790 63.100 -0.305 0.000 0.763 261 P CB 0.739 32.212 31.700 -0.379 0.000 0.810 262 K N 4.478 124.855 120.400 -0.038 0.000 2.089 262 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 262 K C 1.235 177.906 176.600 0.118 0.000 1.048 262 K CA 2.215 58.531 56.287 0.048 0.000 0.926 262 K CB -0.771 31.745 32.500 0.026 0.000 0.714 262 K HN 0.509 nan 8.250 nan 0.000 0.448 263 D N -0.570 119.868 120.400 0.062 0.000 2.371 263 D HA -0.144 4.496 4.640 -0.000 0.000 0.221 263 D C 0.639 177.020 176.300 0.135 0.000 0.986 263 D CA 0.842 54.902 54.000 0.099 0.000 0.899 263 D CB 0.028 40.854 40.800 0.043 0.000 0.902 263 D HN 0.492 nan 8.370 nan 0.000 0.530 264 Q N -1.394 118.491 119.800 0.141 0.000 2.139 264 Q HA 0.069 4.409 4.340 -0.000 0.000 0.219 264 Q C 0.566 176.673 176.000 0.179 0.000 0.805 264 Q CA -0.460 55.439 55.803 0.160 0.000 1.024 264 Q CB 0.357 29.194 28.738 0.164 0.000 1.163 264 Q HN 0.171 nan 8.270 nan 0.000 0.485 265 Y N 0.256 120.585 120.300 0.048 0.000 2.109 265 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 265 Y C 1.365 177.229 175.900 -0.060 0.000 1.131 265 Y CA 1.778 59.844 58.100 -0.057 0.000 1.121 265 Y CB -0.113 38.204 38.460 -0.237 0.000 0.987 265 Y HN 0.087 nan 8.280 nan 0.000 0.495 266 Y N -1.684 118.693 120.300 0.129 0.000 2.483 266 Y HA -0.184 4.366 4.550 0.000 0.000 0.291 266 Y C 2.699 178.623 175.900 0.040 0.000 1.143 266 Y CA 1.016 59.150 58.100 0.056 0.000 1.289 266 Y CB -0.846 37.713 38.460 0.165 0.000 0.983 266 Y HN 0.231 nan 8.280 nan 0.000 0.556 267 C N -0.770 118.621 119.300 0.151 0.000 2.475 267 C HA 0.022 4.482 4.460 -0.000 0.000 0.279 267 C C 2.961 177.951 174.990 0.000 0.000 1.322 267 C CA 1.243 60.312 59.018 0.085 0.000 1.734 267 C CB -1.252 26.528 27.740 0.066 0.000 2.005 267 C HN 0.733 nan 8.230 nan 0.000 0.495 268 G N -0.023 108.750 108.800 -0.045 0.000 2.394 268 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.215 268 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.215 268 G C 1.702 176.633 174.900 0.051 0.000 1.165 268 G CA 1.133 46.211 45.100 -0.037 0.000 0.784 268 G HN 0.360 nan 8.290 nan 0.000 0.535 269 V N 0.926 120.789 119.914 -0.086 0.000 2.332 269 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 269 V C 2.697 178.846 176.094 0.090 0.000 1.055 269 V CA 1.722 63.994 62.300 -0.046 0.000 1.038 269 V CB -0.464 31.250 31.823 -0.181 0.000 0.651 269 V HN 0.377 nan 8.190 nan 0.000 0.450 270 L N -0.255 121.043 121.223 0.125 0.000 2.012 270 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 270 L C 2.289 179.243 176.870 0.141 0.000 1.073 270 L CA 2.425 57.375 54.840 0.182 0.000 0.748 270 L CB -1.079 41.102 42.059 0.204 0.000 0.891 270 L HN 0.483 nan 8.230 nan 0.000 0.431 271 Y N -0.946 119.310 120.300 -0.073 0.000 2.163 271 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 271 Y C 2.015 177.809 175.900 -0.176 0.000 1.136 271 Y CA 1.780 59.756 58.100 -0.207 0.000 1.147 271 Y CB -0.391 37.778 38.460 -0.487 0.000 0.987 271 Y HN 0.189 nan 8.280 nan 0.000 0.509 272 F N -0.377 119.589 119.950 0.026 0.000 2.780 272 F HA 0.004 4.530 4.527 -0.000 0.000 0.299 272 F C 2.116 177.878 175.800 -0.063 0.000 1.146 272 F CA 1.050 59.014 58.000 -0.059 0.000 1.428 272 F CB -0.600 38.436 39.000 0.060 0.000 1.115 272 F HN 0.016 nan 8.300 nan 0.000 0.583 273 T N -1.096 113.528 114.554 0.117 0.000 2.898 273 T HA 0.173 4.523 4.350 -0.000 0.000 0.241 273 T C 1.817 176.524 174.700 0.011 0.000 1.024 273 T CA 0.720 62.862 62.100 0.069 0.000 1.174 273 T CB -0.956 67.952 68.868 0.067 0.000 0.873 273 T HN 0.290 nan 8.240 nan 0.000 0.422 274 G N 2.070 110.884 108.800 0.023 0.000 2.448 274 G HA2 -0.131 3.829 3.960 -0.000 0.000 1.023 274 G HA3 -0.131 3.829 3.960 -0.000 0.000 1.023 274 G C 0.074 174.982 174.900 0.013 0.000 1.373 274 G CA 0.687 45.828 45.100 0.070 0.000 0.841 274 G HN 1.074 nan 8.290 nan 0.000 0.583 275 S N -1.934 113.826 115.700 0.101 0.000 2.548 275 S HA 0.478 4.948 4.470 -0.000 0.000 0.276 275 S C 0.323 174.967 174.600 0.073 0.000 1.129 275 S CA 0.210 58.444 58.200 0.057 0.000 0.931 275 S CB 2.370 65.602 63.200 0.053 0.000 1.068 275 S HN 0.456 nan 8.310 nan 0.000 0.480 276 D N 1.912 122.319 120.400 0.012 0.000 2.191 276 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 276 D C 1.669 177.987 176.300 0.031 0.000 1.007 276 D CA 2.091 56.088 54.000 -0.005 0.000 0.865 276 D CB -0.292 40.508 40.800 -0.000 0.000 0.929 276 D HN 0.708 nan 8.370 nan 0.000 0.447 277 I N -0.359 120.249 120.570 0.063 0.000 2.252 277 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 277 I C 2.333 178.511 176.117 0.102 0.000 1.102 277 I CA 0.494 61.836 61.300 0.070 0.000 1.385 277 I CB -0.337 37.709 38.000 0.076 0.000 1.064 277 I HN -0.073 nan 8.210 nan 0.000 0.414 278 F N 2.706 122.672 119.950 0.026 0.000 2.095 278 F HA -0.266 4.261 4.527 -0.000 0.000 0.298 278 F C 2.372 178.208 175.800 0.061 0.000 1.104 278 F CA 1.814 59.856 58.000 0.069 0.000 1.232 278 F CB -0.379 38.662 39.000 0.067 0.000 0.987 278 F HN 0.056 nan 8.300 nan 0.000 0.475 279 N N 0.901 119.614 118.700 0.023 0.000 2.149 279 N HA -0.219 4.521 4.740 -0.000 0.000 0.188 279 N C 1.829 177.239 175.510 -0.167 0.000 1.019 279 N CA 1.449 54.436 53.050 -0.104 0.000 0.857 279 N CB -0.492 37.989 38.487 -0.010 0.000 0.997 279 N HN 0.400 nan 8.380 nan 0.000 0.426 280 K N 0.645 120.985 120.400 -0.101 0.000 2.026 280 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 280 K C 1.381 177.887 176.600 -0.156 0.000 1.048 280 K CA 1.070 57.303 56.287 -0.091 0.000 0.929 280 K CB 0.077 32.554 32.500 -0.039 0.000 0.713 280 K HN 0.097 nan 8.250 nan 0.000 0.439 281 N N 0.447 119.033 118.700 -0.190 0.000 2.244 281 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 281 N C 1.592 176.821 175.510 -0.468 0.000 1.016 281 N CA 1.116 54.031 53.050 -0.225 0.000 0.866 281 N CB -0.073 38.361 38.487 -0.087 0.000 0.980 281 N HN 0.262 nan 8.380 nan 0.000 0.430 282 M N 0.571 119.798 119.600 -0.623 0.000 2.098 282 M HA -0.038 4.442 4.480 -0.000 0.000 0.262 282 M C 1.969 177.980 176.300 -0.482 0.000 1.072 282 M CA 1.335 56.174 55.300 -0.768 0.000 1.133 282 M CB 0.112 32.291 32.600 -0.703 0.000 1.344 282 M HN -0.055 nan 8.290 nan 0.000 0.414 283 R N 0.200 120.513 120.500 -0.312 0.000 2.105 283 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 283 R C 2.236 178.428 176.300 -0.181 0.000 1.135 283 R CA 1.448 57.431 56.100 -0.195 0.000 0.967 283 R CB -0.706 29.520 30.300 -0.124 0.000 0.861 283 R HN 0.525 nan 8.270 nan 0.000 0.442 284 A N 0.596 123.299 122.820 -0.195 0.000 1.841 284 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 284 A C 1.940 179.408 177.584 -0.193 0.000 1.199 284 A CA 2.001 53.941 52.037 -0.162 0.000 0.621 284 A CB -1.055 17.861 19.000 -0.141 0.000 0.835 284 A HN 0.469 nan 8.150 nan 0.000 0.445 285 H N -0.154 118.671 119.070 -0.407 0.000 2.289 285 H HA -0.130 4.426 4.556 -0.000 0.000 0.294 285 H C 2.233 177.359 175.328 -0.336 0.000 1.095 285 H CA 2.719 58.480 56.048 -0.479 0.000 1.256 285 H CB -0.381 28.781 29.762 -1.000 0.000 1.359 285 H HN 0.435 nan 8.280 nan 0.000 0.487 286 A N 0.585 123.263 122.820 -0.236 0.000 1.884 286 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 286 A C 2.621 180.181 177.584 -0.041 0.000 1.197 286 A CA 2.050 54.014 52.037 -0.122 0.000 0.637 286 A CB -1.200 17.733 19.000 -0.110 0.000 0.827 286 A HN 0.511 nan 8.150 nan 0.000 0.450 287 L N -0.748 120.425 121.223 -0.082 0.000 2.079 287 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 287 L C 2.620 179.436 176.870 -0.090 0.000 1.081 287 L CA 1.812 56.612 54.840 -0.067 0.000 0.752 287 L CB -0.425 41.587 42.059 -0.078 0.000 0.896 287 L HN 0.684 nan 8.230 nan 0.000 0.433 288 E N 0.044 120.150 120.200 -0.156 0.000 2.418 288 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 288 E C 1.490 177.988 176.600 -0.169 0.000 1.026 288 E CA 0.671 56.963 56.400 -0.179 0.000 0.862 288 E CB 0.304 29.850 29.700 -0.256 0.000 0.799 288 E HN 0.280 nan 8.360 nan 0.000 0.518 289 K N -0.428 119.902 120.400 -0.117 0.000 2.374 289 K HA 0.127 4.447 4.320 -0.000 0.000 0.202 289 K C 0.446 177.128 176.600 0.136 0.000 1.040 289 K CA 0.630 56.928 56.287 0.018 0.000 1.085 289 K CB 1.412 33.943 32.500 0.052 0.000 0.873 289 K HN 0.214 nan 8.250 nan 0.000 0.539 290 G N 1.797 110.611 108.800 0.023 0.000 2.325 290 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.248 290 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.248 290 G C -0.491 174.167 174.900 -0.403 0.000 1.108 290 G CA -0.404 44.600 45.100 -0.161 0.000 0.881 290 G HN 0.150 nan 8.290 nan 0.000 0.494 291 F N -0.924 118.972 119.950 -0.091 0.000 2.608 291 F HA 0.685 5.212 4.527 -0.000 0.000 0.309 291 F C 0.191 175.931 175.800 -0.100 0.000 1.103 291 F CA -0.473 57.471 58.000 -0.093 0.000 0.954 291 F CB 2.540 41.489 39.000 -0.085 0.000 1.267 291 F HN 0.099 nan 8.300 nan 0.000 0.444 292 T N 4.414 119.015 114.554 0.078 0.000 2.809 292 T HA 0.629 4.979 4.350 -0.000 0.000 0.296 292 T C -0.719 173.988 174.700 0.012 0.000 1.015 292 T CA -0.285 61.823 62.100 0.014 0.000 0.954 292 T CB -0.075 68.779 68.868 -0.022 0.000 0.950 292 T HN 0.436 nan 8.240 nan 0.000 0.450 293 I N 6.768 127.329 120.570 -0.015 0.000 2.331 293 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 293 I C 0.083 176.169 176.117 -0.052 0.000 0.998 293 I CA -0.745 60.534 61.300 -0.036 0.000 1.267 293 I CB 0.871 38.830 38.000 -0.068 0.000 1.386 293 I HN 0.676 nan 8.210 nan 0.000 0.476 294 N N 4.996 123.659 118.700 -0.062 0.000 2.455 294 N HA 0.123 4.863 4.740 -0.000 0.000 0.278 294 N C 0.379 175.741 175.510 -0.246 0.000 1.291 294 N CA -0.872 52.098 53.050 -0.133 0.000 0.780 294 N CB 1.153 39.600 38.487 -0.068 0.000 1.520 294 N HN 0.609 nan 8.380 nan 0.000 0.486 295 E N -0.206 119.642 120.200 -0.587 0.000 2.233 295 E HA -0.318 4.032 4.350 -0.000 0.000 0.210 295 E C 0.159 176.403 176.600 -0.593 0.000 1.046 295 E CA 2.053 57.924 56.400 -0.881 0.000 0.844 295 E CB -0.106 28.689 29.700 -1.508 0.000 0.741 295 E HN 0.653 nan 8.360 nan 0.000 0.465 296 Y N -0.277 119.932 120.300 -0.152 0.000 2.389 296 Y HA 0.142 4.692 4.550 -0.000 0.000 0.292 296 Y C 1.140 177.022 175.900 -0.030 0.000 1.117 296 Y CA 0.996 59.056 58.100 -0.066 0.000 1.195 296 Y CB 0.492 38.917 38.460 -0.059 0.000 1.076 296 Y HN 0.056 nan 8.280 nan 0.000 0.548 297 T N -2.336 112.276 114.554 0.097 0.000 2.693 297 T HA 0.456 4.806 4.350 -0.000 0.000 0.304 297 T C -1.427 173.284 174.700 0.018 0.000 1.471 297 T CA -0.765 61.371 62.100 0.060 0.000 0.993 297 T CB 1.602 70.504 68.868 0.056 0.000 1.554 297 T HN 0.005 nan 8.240 nan 0.000 0.496 298 I N 0.639 121.207 120.570 -0.004 0.000 2.498 298 I HA 0.750 4.920 4.170 -0.000 0.000 0.290 298 I C -1.381 174.712 176.117 -0.041 0.000 1.032 298 I CA -0.939 60.347 61.300 -0.023 0.000 1.073 298 I CB 1.471 39.431 38.000 -0.066 0.000 1.251 298 I HN 0.737 nan 8.210 nan 0.000 0.426 299 R N 7.109 127.613 120.500 0.008 0.000 2.808 299 R HA 0.606 4.946 4.340 -0.000 0.000 0.272 299 R C -2.842 173.411 176.300 -0.078 0.000 0.995 299 R CA -1.635 54.443 56.100 -0.037 0.000 0.917 299 R CB 1.659 31.926 30.300 -0.054 0.000 1.217 299 R HN 0.337 nan 8.270 nan 0.000 0.471 300 P HA 0.218 nan 4.420 nan 0.000 0.296 300 P C -0.735 176.350 177.300 -0.359 0.000 1.306 300 P CA -0.414 62.349 63.100 -0.561 0.000 0.818 300 P CB 0.923 32.309 31.700 -0.523 0.000 0.969 301 L N 3.074 124.073 121.223 -0.374 0.000 2.369 301 L HA 0.300 4.640 4.340 -0.000 0.000 0.279 301 L C 1.627 178.373 176.870 -0.205 0.000 1.108 301 L CA -0.081 54.624 54.840 -0.224 0.000 0.852 301 L CB 0.124 42.076 42.059 -0.179 0.000 1.169 301 L HN 0.464 nan 8.230 nan 0.000 0.452 302 G N 1.807 110.519 108.800 -0.147 0.000 2.631 302 G HA2 0.166 4.126 3.960 -0.000 0.000 0.271 302 G HA3 0.166 4.126 3.960 -0.000 0.000 0.271 302 G C 0.984 175.827 174.900 -0.095 0.000 1.302 302 G CA -0.360 44.671 45.100 -0.115 0.000 1.002 302 G HN 0.444 nan 8.290 nan 0.000 0.519 303 V N -0.042 119.828 119.914 -0.074 0.000 2.427 303 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 303 V C 3.110 179.172 176.094 -0.053 0.000 1.051 303 V CA 3.212 65.476 62.300 -0.060 0.000 1.048 303 V CB -0.779 31.016 31.823 -0.046 0.000 0.666 303 V HN 0.983 nan 8.190 nan 0.000 0.456 304 T N -2.739 111.785 114.554 -0.050 0.000 2.812 304 T HA 0.208 4.558 4.350 -0.000 0.000 0.264 304 T C 1.540 176.211 174.700 -0.048 0.000 1.042 304 T CA 1.372 63.446 62.100 -0.043 0.000 1.140 304 T CB 0.149 68.995 68.868 -0.038 0.000 0.870 304 T HN 1.218 nan 8.240 nan 0.000 0.445 305 G N 0.051 108.816 108.800 -0.058 0.000 2.507 305 G HA2 0.031 3.991 3.960 -0.000 0.000 0.205 305 G HA3 0.031 3.991 3.960 -0.000 0.000 0.205 305 G C -0.157 174.704 174.900 -0.065 0.000 0.996 305 G CA -0.241 44.821 45.100 -0.063 0.000 0.776 305 G HN 0.567 nan 8.290 nan 0.000 0.532 306 V N 2.355 122.231 119.914 -0.063 0.000 2.427 306 V HA 0.618 4.738 4.120 -0.000 0.000 0.268 306 V C 1.204 177.254 176.094 -0.073 0.000 1.046 306 V CA 0.003 62.267 62.300 -0.059 0.000 0.970 306 V CB 0.829 32.622 31.823 -0.050 0.000 1.001 306 V HN 0.908 nan 8.190 nan 0.000 0.476 307 A N 4.967 127.746 122.820 -0.069 0.000 2.540 307 A HA 0.521 4.841 4.320 -0.000 0.000 0.239 307 A C 1.004 178.543 177.584 -0.076 0.000 1.061 307 A CA 0.603 52.593 52.037 -0.079 0.000 0.758 307 A CB 0.040 19.003 19.000 -0.062 0.000 0.991 307 A HN 1.018 nan 8.150 nan 0.000 0.502 308 G N 0.992 109.736 108.800 -0.094 0.000 2.510 308 G HA2 0.484 4.444 3.960 -0.000 0.000 0.280 308 G HA3 0.484 4.444 3.960 -0.000 0.000 0.280 308 G C 0.093 174.957 174.900 -0.060 0.000 1.386 308 G CA -0.125 44.928 45.100 -0.080 0.000 1.047 308 G HN 1.003 nan 8.290 nan 0.000 0.527 309 E N 0.030 120.201 120.200 -0.048 0.000 2.383 309 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 309 E C -2.471 174.108 176.600 -0.036 0.000 1.050 309 E CA -1.444 54.936 56.400 -0.033 0.000 0.896 309 E CB 0.485 30.174 29.700 -0.019 0.000 0.982 309 E HN 0.003 nan 8.360 nan 0.000 0.424 310 P HA -0.059 nan 4.420 nan 0.000 0.260 310 P C -0.659 176.629 177.300 -0.021 0.000 1.185 310 P CA 0.506 63.594 63.100 -0.020 0.000 0.763 310 P CB 0.283 31.983 31.700 -0.001 0.000 0.776 311 L N 6.475 127.659 121.223 -0.064 0.000 2.418 311 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 311 L C -1.768 175.133 176.870 0.051 0.000 1.143 311 L CA -2.050 52.743 54.840 -0.079 0.000 0.809 311 L CB 0.091 41.885 42.059 -0.442 0.000 1.124 311 L HN 0.218 nan 8.230 nan 0.000 0.456 312 P HA 0.185 nan 4.420 nan 0.000 0.276 312 P C -1.224 176.235 177.300 0.265 0.000 1.235 312 P CA -0.075 63.136 63.100 0.186 0.000 0.772 312 P CB 0.921 32.723 31.700 0.170 0.000 0.871 313 V N 3.601 123.641 119.914 0.211 0.000 2.612 313 V HA 0.225 4.345 4.120 -0.000 0.000 0.301 313 V C -0.368 175.834 176.094 0.180 0.000 1.059 313 V CA -0.266 62.165 62.300 0.219 0.000 0.886 313 V CB 2.156 34.130 31.823 0.253 0.000 1.007 313 V HN 0.415 nan 8.190 nan 0.000 0.426 314 D N 2.465 122.881 120.400 0.028 0.000 2.599 314 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 314 D C 0.294 176.167 176.300 -0.712 0.000 1.313 314 D CA 0.526 54.456 54.000 -0.117 0.000 0.815 314 D CB 1.245 42.025 40.800 -0.033 0.000 1.077 314 D HN 0.720 nan 8.370 nan 0.000 0.492 315 S N -1.850 113.433 115.700 -0.695 0.000 2.656 315 S HA 0.202 4.672 4.470 -0.000 0.000 0.265 315 S C 0.502 175.020 174.600 -0.137 0.000 1.110 315 S CA -0.726 56.997 58.200 -0.796 0.000 0.821 315 S CB 1.308 64.253 63.200 -0.424 0.000 1.099 315 S HN -0.158 nan 8.310 nan 0.000 0.471 316 E N 0.329 120.587 120.200 0.096 0.000 2.072 316 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 316 E C 1.650 178.525 176.600 0.459 0.000 0.985 316 E CA 1.443 58.073 56.400 0.383 0.000 0.801 316 E CB -0.266 29.764 29.700 0.549 0.000 0.750 316 E HN 0.562 nan 8.360 nan 0.000 0.452 317 Q N 1.106 121.012 119.800 0.177 0.000 2.062 317 Q HA -0.221 4.119 4.340 -0.000 0.000 0.209 317 Q C 1.771 177.868 176.000 0.161 0.000 0.996 317 Q CA 1.865 57.726 55.803 0.096 0.000 0.859 317 Q CB -0.299 28.320 28.738 -0.198 0.000 0.920 317 Q HN 0.238 nan 8.270 nan 0.000 0.415 318 D N -0.215 120.211 120.400 0.044 0.000 2.149 318 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 318 D C 1.786 178.146 176.300 0.100 0.000 1.001 318 D CA 1.321 55.304 54.000 -0.028 0.000 0.849 318 D CB -0.316 40.484 40.800 -0.000 0.000 0.939 318 D HN 0.352 nan 8.370 nan 0.000 0.449 319 I N -0.619 120.102 120.570 0.252 0.000 2.394 319 I HA -0.208 3.962 4.170 -0.000 0.000 0.251 319 I C 1.973 178.161 176.117 0.119 0.000 1.136 319 I CA 0.711 62.153 61.300 0.236 0.000 1.425 319 I CB -0.296 37.784 38.000 0.133 0.000 1.079 319 I HN -0.112 nan 8.210 nan 0.000 0.425 320 F N 1.092 121.148 119.950 0.178 0.000 2.367 320 F HA -0.112 4.415 4.527 0.000 0.000 0.298 320 F C 2.073 177.943 175.800 0.117 0.000 1.094 320 F CA 1.044 59.167 58.000 0.206 0.000 1.409 320 F CB -0.267 38.902 39.000 0.282 0.000 1.064 320 F HN 0.032 nan 8.300 nan 0.000 0.528 321 D N -0.847 119.660 120.400 0.178 0.000 2.091 321 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 321 D C 2.054 178.326 176.300 -0.047 0.000 0.980 321 D CA 1.330 55.341 54.000 0.019 0.000 0.831 321 D CB -0.650 40.075 40.800 -0.124 0.000 0.987 321 D HN 0.136 nan 8.370 nan 0.000 0.460 322 Y N 1.148 121.387 120.300 -0.103 0.000 2.062 322 Y HA -0.197 4.353 4.550 0.000 0.000 0.276 322 Y C 2.224 177.801 175.900 -0.538 0.000 1.189 322 Y CA 1.238 59.143 58.100 -0.326 0.000 1.130 322 Y CB -0.785 37.399 38.460 -0.460 0.000 0.959 322 Y HN 0.116 nan 8.280 nan 0.000 0.499 323 I N -1.774 118.635 120.570 -0.268 0.000 3.735 323 I HA 0.090 4.260 4.170 -0.000 0.000 0.310 323 I C 0.140 176.330 176.117 0.122 0.000 1.270 323 I CA 0.180 61.357 61.300 -0.206 0.000 1.207 323 I CB -0.671 37.248 38.000 -0.135 0.000 1.013 323 I HN 0.158 nan 8.210 nan 0.000 0.452 324 Q N 0.455 120.340 119.800 0.141 0.000 2.435 324 Q HA -0.224 4.116 4.340 -0.000 0.000 0.312 324 Q C -0.904 175.324 176.000 0.381 0.000 1.333 324 Q CA 0.623 56.556 55.803 0.217 0.000 0.883 324 Q CB -1.388 27.458 28.738 0.179 0.000 1.170 324 Q HN 0.753 nan 8.270 nan 0.000 0.443 325 W N 1.585 122.977 121.300 0.154 0.000 2.606 325 W HA 0.371 5.031 4.660 0.000 0.000 0.332 325 W C 0.121 176.760 176.519 0.201 0.000 1.052 325 W CA -1.492 55.911 57.345 0.097 0.000 1.223 325 W CB 0.845 30.279 29.460 -0.043 0.000 1.383 325 W HN 0.163 nan 8.180 nan 0.000 0.524 326 R N 3.836 124.244 120.500 -0.153 0.000 2.484 326 R HA 0.096 4.436 4.340 -0.000 0.000 0.293 326 R C -0.494 175.664 176.300 -0.237 0.000 1.023 326 R CA -0.293 55.699 56.100 -0.180 0.000 1.037 326 R CB 0.184 30.318 30.300 -0.276 0.000 0.951 326 R HN 0.536 nan 8.270 nan 0.000 0.418 327 Y N 2.813 122.902 120.300 -0.351 0.000 2.610 327 Y HA 0.095 4.645 4.550 -0.000 0.000 0.332 327 Y C -0.357 175.158 175.900 -0.641 0.000 1.201 327 Y CA -0.092 57.529 58.100 -0.799 0.000 1.465 327 Y CB 0.621 38.704 38.460 -0.629 0.000 1.283 327 Y HN 0.553 nan 8.280 nan 0.000 0.563 328 R N 4.835 124.410 120.500 -1.541 0.000 2.387 328 R HA 0.261 4.601 4.340 -0.000 0.000 0.314 328 R C -0.782 174.722 176.300 -1.326 0.000 0.958 328 R CA -0.748 54.728 56.100 -1.039 0.000 0.846 328 R CB 0.847 30.775 30.300 -0.620 0.000 1.147 328 R HN 0.663 nan 8.270 nan 0.000 0.447 329 E N 4.346 124.106 120.200 -0.733 0.000 2.392 329 E HA 0.050 4.400 4.350 -0.000 0.000 0.264 329 E C -1.576 174.798 176.600 -0.376 0.000 1.024 329 E CA -1.659 54.499 56.400 -0.403 0.000 0.903 329 E CB 0.594 30.206 29.700 -0.146 0.000 0.963 329 E HN 0.312 nan 8.360 nan 0.000 0.432 330 P HA -0.250 nan 4.420 nan 0.000 0.220 330 P C 0.944 178.093 177.300 -0.252 0.000 1.155 330 P CA 1.750 64.701 63.100 -0.249 0.000 0.880 330 P CB 0.241 31.857 31.700 -0.141 0.000 0.790 331 K N -0.906 119.370 120.400 -0.206 0.000 2.147 331 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 331 K C 0.527 177.015 176.600 -0.187 0.000 1.049 331 K CA 1.172 57.354 56.287 -0.175 0.000 0.936 331 K CB -0.854 31.560 32.500 -0.143 0.000 0.722 331 K HN 0.263 nan 8.250 nan 0.000 0.446 332 D N 0.840 121.097 120.400 -0.239 0.000 2.561 332 D HA 0.067 4.707 4.640 -0.000 0.000 0.232 332 D C 0.037 176.158 176.300 -0.298 0.000 1.198 332 D CA 0.110 53.971 54.000 -0.231 0.000 0.826 332 D CB 0.120 40.780 40.800 -0.233 0.000 0.992 332 D HN 0.074 nan 8.370 nan 0.000 0.490 333 R N -0.081 120.214 120.500 -0.342 0.000 2.816 333 R HA 0.126 4.466 4.340 -0.000 0.000 0.382 333 R C 1.349 177.536 176.300 -0.188 0.000 1.140 333 R CA -0.007 55.815 56.100 -0.464 0.000 1.050 333 R CB 0.532 30.289 30.300 -0.904 0.000 1.396 333 R HN 0.003 nan 8.270 nan 0.000 0.583 334 S N -0.228 115.416 115.700 -0.094 0.000 2.355 334 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 334 S C 0.714 175.340 174.600 0.043 0.000 1.031 334 S CA 0.597 58.781 58.200 -0.027 0.000 0.993 334 S CB 0.057 63.240 63.200 -0.028 0.000 0.859 334 S HN 0.324 nan 8.310 nan 0.000 0.453 335 E N 0.000 120.250 120.200 0.083 0.000 2.725 335 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 335 E CA 0.000 56.493 56.400 0.156 0.000 0.976 335 E CB 0.000 29.772 29.700 0.120 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440