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 3gtf_1_A DATA FIRST_RESID 127 DATA SEQUENCE GDAPGGAHMT AQTVTGAVAA AQLGATLPHE HVIFGYPGYA GDVTLGPFDH DATA SEQUENCE AAALASCTET ARALLARGIQ TVVDATPNGC GRNPAFLREV SEATGLQILC DATA SEQUENCE ATGFYYEGGG ATTYFKFRAS LGDAESEIYE MMRTEVTEGI AGTGIRAGVI DATA SEQUENCE XLASSRDAIT PYEQLFFRAA ARVQRETGVP IITHTQEGQQ GPQQAELLTS DATA SEQUENCE LGADPARIMI GHMDGNTDPA YHRETLRHGV SIAFDRIGLQ GMLGTPTDAE DATA SEQUENCE RLSVLTTLLG EGYADRLLLS HDSIWHWLGR PPAIPEAALP AVKDWHPLHI DATA SEQUENCE SDDILPDLRR RGITEEQVGQ MTVGNPARLF G 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 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 127 G C 0.000 174.902 174.900 0.004 0.000 0.946 127 G CA 0.000 45.102 45.100 0.003 0.000 0.502 128 D N 1.085 121.490 120.400 0.008 0.000 2.411 128 D HA 0.620 5.260 4.640 -0.000 0.000 0.225 128 D C 0.514 176.817 176.300 0.004 0.000 1.156 128 D CA 0.359 54.364 54.000 0.008 0.000 0.874 128 D CB 0.764 41.573 40.800 0.015 0.000 1.034 128 D HN 0.653 nan 8.370 nan 0.000 0.502 129 A N 4.308 127.128 122.820 0.000 0.000 2.293 129 A HA 0.643 4.963 4.320 -0.000 0.000 0.302 129 A C -2.260 175.325 177.584 0.001 0.000 1.119 129 A CA -1.344 50.691 52.037 -0.003 0.000 0.823 129 A CB 0.366 19.359 19.000 -0.011 0.000 1.097 129 A HN 0.431 nan 8.150 nan 0.000 0.491 130 P HA 0.319 nan 4.420 nan 0.000 0.268 130 P C 0.004 177.316 177.300 0.020 0.000 1.204 130 P CA 0.477 63.590 63.100 0.023 0.000 0.768 130 P CB 0.862 32.598 31.700 0.059 0.000 0.842 131 G N 1.513 110.328 108.800 0.024 0.000 2.557 131 G HA2 0.640 4.600 3.960 -0.000 0.000 0.310 131 G HA3 0.640 4.600 3.960 -0.000 0.000 0.310 131 G C -0.269 174.649 174.900 0.031 0.000 1.328 131 G CA -0.117 44.996 45.100 0.020 0.000 0.945 131 G HN 0.805 nan 8.290 nan 0.000 0.494 132 G N 0.334 109.155 108.800 0.034 0.000 2.318 132 G HA2 0.463 4.423 3.960 -0.000 0.000 0.367 132 G HA3 0.463 4.423 3.960 -0.000 0.000 0.367 132 G C 0.261 175.201 174.900 0.066 0.000 1.260 132 G CA -0.088 45.037 45.100 0.042 0.000 1.055 132 G HN 1.991 nan 8.290 nan 0.000 0.484 133 A N 0.189 123.046 122.820 0.063 0.000 2.561 133 A HA 0.514 4.834 4.320 -0.000 0.000 0.234 133 A C 0.364 178.026 177.584 0.131 0.000 1.055 133 A CA 1.440 53.523 52.037 0.078 0.000 0.756 133 A CB 0.007 19.039 19.000 0.053 0.000 0.986 133 A HN 1.891 nan 8.150 nan 0.000 0.505 134 H N 1.774 120.852 119.070 0.013 0.000 2.974 134 H HA 0.600 5.156 4.556 -0.000 0.000 0.366 134 H C -1.519 173.819 175.328 0.016 0.000 1.155 134 H CA -0.670 55.386 56.048 0.014 0.000 1.186 134 H CB 1.295 31.064 29.762 0.012 0.000 1.799 134 H HN 0.693 nan 8.280 nan 0.000 0.541 135 M N 1.981 121.365 119.600 -0.361 0.000 2.602 135 M HA 0.181 4.661 4.480 -0.000 0.000 0.312 135 M C 0.324 176.458 176.300 -0.278 0.000 1.181 135 M CA -0.983 54.211 55.300 -0.177 0.000 0.910 135 M CB 2.299 34.825 32.600 -0.123 0.000 1.723 135 M HN 0.591 nan 8.290 nan 0.000 0.459 136 T N 1.627 116.160 114.554 -0.035 0.000 2.916 136 T HA 0.416 4.766 4.350 -0.000 0.000 0.303 136 T C 0.282 174.967 174.700 -0.026 0.000 1.025 136 T CA -0.524 61.593 62.100 0.029 0.000 1.142 136 T CB 0.302 69.208 68.868 0.063 0.000 0.947 136 T HN 0.717 nan 8.240 nan 0.000 0.544 137 A N 5.366 128.188 122.820 0.005 0.000 2.598 137 A HA 0.154 4.474 4.320 -0.000 0.000 0.239 137 A C 0.522 178.107 177.584 0.003 0.000 1.032 137 A CA 0.181 52.225 52.037 0.013 0.000 0.760 137 A CB 0.025 19.062 19.000 0.062 0.000 0.946 137 A HN 0.810 nan 8.150 nan 0.000 0.512 138 Q N 1.335 121.130 119.800 -0.009 0.000 2.307 138 Q HA 0.483 4.823 4.340 -0.000 0.000 0.262 138 Q C 0.245 176.229 176.000 -0.025 0.000 0.961 138 Q CA -0.091 55.702 55.803 -0.016 0.000 0.882 138 Q CB 1.829 30.555 28.738 -0.021 0.000 1.264 138 Q HN 0.936 nan 8.270 nan 0.000 0.446 139 T N -3.055 111.483 114.554 -0.027 0.000 2.949 139 T HA 0.368 4.718 4.350 -0.000 0.000 0.287 139 T C 1.302 175.978 174.700 -0.039 0.000 1.034 139 T CA -0.418 61.656 62.100 -0.042 0.000 1.018 139 T CB 0.887 69.733 68.868 -0.038 0.000 1.135 139 T HN 0.300 nan 8.240 nan 0.000 0.532 140 V N -1.168 118.716 119.914 -0.049 0.000 3.026 140 V HA 0.019 4.139 4.120 -0.000 0.000 0.265 140 V C 1.740 177.814 176.094 -0.034 0.000 1.121 140 V CA 1.750 64.024 62.300 -0.043 0.000 1.142 140 V CB -2.060 29.730 31.823 -0.055 0.000 0.730 140 V HN 1.118 nan 8.190 nan 0.000 0.503 141 T N -2.771 111.764 114.554 -0.031 0.000 3.174 141 T HA 0.635 4.985 4.350 -0.000 0.000 0.269 141 T C 0.784 175.475 174.700 -0.016 0.000 1.017 141 T CA 0.421 62.508 62.100 -0.023 0.000 0.899 141 T CB 0.044 68.898 68.868 -0.023 0.000 1.077 141 T HN 1.726 nan 8.240 nan 0.000 0.552 142 G N 1.007 109.798 108.800 -0.016 0.000 2.422 142 G HA2 0.379 4.339 3.960 -0.000 0.000 0.607 142 G HA3 0.379 4.339 3.960 -0.000 0.000 0.607 142 G C -0.286 174.610 174.900 -0.006 0.000 1.270 142 G CA -0.507 44.587 45.100 -0.010 0.000 0.992 142 G HN 0.979 nan 8.290 nan 0.000 0.499 143 A N -1.224 121.597 122.820 0.000 0.000 2.498 143 A HA 0.635 4.955 4.320 -0.000 0.000 0.239 143 A C 0.485 178.077 177.584 0.013 0.000 1.068 143 A CA 0.768 52.810 52.037 0.008 0.000 0.766 143 A CB 0.985 19.993 19.000 0.013 0.000 1.003 143 A HN 2.295 nan 8.150 nan 0.000 0.497 144 V N 2.345 122.272 119.914 0.021 0.000 2.686 144 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 144 V C 0.359 176.480 176.094 0.046 0.000 1.065 144 V CA -0.073 62.243 62.300 0.027 0.000 0.894 144 V CB 1.500 33.336 31.823 0.020 0.000 1.004 144 V HN 1.617 nan 8.190 nan 0.000 0.424 145 A N 4.860 127.708 122.820 0.046 0.000 2.445 145 A HA 0.655 4.975 4.320 -0.000 0.000 0.242 145 A C 1.588 179.211 177.584 0.066 0.000 1.075 145 A CA 0.454 52.526 52.037 0.058 0.000 0.777 145 A CB 0.785 19.811 19.000 0.043 0.000 1.013 145 A HN 2.031 nan 8.150 nan 0.000 0.493 146 A N 1.764 124.633 122.820 0.082 0.000 1.986 146 A HA 0.062 4.382 4.320 -0.000 0.000 0.220 146 A C 2.199 179.823 177.584 0.067 0.000 1.171 146 A CA 2.413 54.503 52.037 0.088 0.000 0.640 146 A CB -0.809 18.244 19.000 0.088 0.000 0.811 146 A HN 1.723 nan 8.150 nan 0.000 0.451 147 A N -1.791 121.059 122.820 0.050 0.000 2.119 147 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 147 A C 1.890 179.496 177.584 0.037 0.000 1.152 147 A CA 1.045 53.106 52.037 0.039 0.000 0.708 147 A CB -0.165 18.852 19.000 0.029 0.000 0.805 147 A HN 0.459 nan 8.150 nan 0.000 0.460 148 Q N -0.552 119.271 119.800 0.039 0.000 2.360 148 Q HA 0.214 4.554 4.340 -0.000 0.000 0.202 148 Q C 1.641 177.661 176.000 0.034 0.000 0.915 148 Q CA 0.192 56.015 55.803 0.032 0.000 0.943 148 Q CB 0.101 28.856 28.738 0.027 0.000 1.064 148 Q HN 0.706 nan 8.270 nan 0.000 0.511 149 L N -0.646 120.605 121.223 0.047 0.000 2.044 149 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 149 L C 1.345 178.242 176.870 0.044 0.000 1.075 149 L CA 0.962 55.831 54.840 0.049 0.000 0.747 149 L CB -0.756 41.351 42.059 0.081 0.000 0.903 149 L HN 0.315 nan 8.230 nan 0.000 0.435 150 G N -0.275 108.554 108.800 0.049 0.000 2.645 150 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.246 150 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.246 150 G C 0.073 175.003 174.900 0.050 0.000 1.322 150 G CA -0.393 44.733 45.100 0.043 0.000 0.898 150 G HN 0.630 nan 8.290 nan 0.000 0.573 151 A N -0.415 122.431 122.820 0.044 0.000 2.546 151 A HA 0.560 4.880 4.320 -0.000 0.000 0.243 151 A C 0.772 178.387 177.584 0.053 0.000 1.063 151 A CA 1.787 53.853 52.037 0.049 0.000 0.757 151 A CB -0.118 18.907 19.000 0.042 0.000 0.991 151 A HN 1.687 nan 8.150 nan 0.000 0.503 152 T N 2.813 117.405 114.554 0.063 0.000 2.893 152 T HA 0.523 4.873 4.350 -0.000 0.000 0.293 152 T C -0.530 174.209 174.700 0.064 0.000 1.027 152 T CA -0.389 61.742 62.100 0.051 0.000 0.988 152 T CB 1.113 70.010 68.868 0.047 0.000 1.043 152 T HN 0.468 nan 8.240 nan 0.000 0.461 153 L N 4.710 125.968 121.223 0.058 0.000 2.262 153 L HA 0.343 4.683 4.340 -0.000 0.000 0.288 153 L C -1.349 175.540 176.870 0.030 0.000 1.035 153 L CA -2.083 52.812 54.840 0.091 0.000 0.820 153 L CB 1.776 43.937 42.059 0.171 0.000 1.204 153 L HN 0.449 nan 8.230 nan 0.000 0.424 154 P HA -0.087 nan 4.420 nan 0.000 0.245 154 P C -0.075 177.272 177.300 0.079 0.000 1.212 154 P CA 0.794 63.915 63.100 0.034 0.000 0.774 154 P CB 0.074 31.934 31.700 0.268 0.000 0.999 155 H N -0.725 118.331 119.070 -0.023 0.000 3.139 155 H HA 0.272 4.828 4.556 -0.000 0.000 0.322 155 H C -0.826 174.438 175.328 -0.107 0.000 1.345 155 H CA -0.370 55.640 56.048 -0.064 0.000 1.637 155 H CB 0.716 30.506 29.762 0.046 0.000 1.959 155 H HN -0.207 nan 8.280 nan 0.000 0.586 156 E N 2.450 122.558 120.200 -0.152 0.000 2.433 156 E HA 0.319 4.669 4.350 -0.000 0.000 0.273 156 E C -0.945 175.237 176.600 -0.697 0.000 0.950 156 E CA -0.946 55.323 56.400 -0.218 0.000 0.796 156 E CB 2.032 31.708 29.700 -0.041 0.000 1.330 156 E HN 0.556 nan 8.360 nan 0.000 0.455 157 H N 0.659 119.507 119.070 -0.370 0.000 2.906 157 H HA 0.212 4.768 4.556 -0.000 0.000 0.324 157 H C 1.006 175.872 175.328 -0.771 0.000 0.973 157 H CA -0.270 55.498 56.048 -0.468 0.000 1.321 157 H CB 1.377 30.909 29.762 -0.384 0.000 1.535 157 H HN 0.126 nan 8.280 nan 0.000 0.518 158 V N 3.938 123.381 119.914 -0.785 0.000 2.255 158 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 158 V C 1.321 177.268 176.094 -0.244 0.000 1.051 158 V CA 1.810 63.594 62.300 -0.860 0.000 1.018 158 V CB -0.167 31.337 31.823 -0.531 0.000 0.641 158 V HN 0.638 nan 8.190 nan 0.000 0.445 159 I N -4.037 116.442 120.570 -0.151 0.000 2.892 159 I HA 0.768 4.938 4.170 -0.000 0.000 0.306 159 I C -1.123 174.899 176.117 -0.159 0.000 1.078 159 I CA -0.917 60.314 61.300 -0.116 0.000 1.032 159 I CB 2.518 40.440 38.000 -0.130 0.000 1.229 159 I HN 0.066 nan 8.210 nan 0.000 0.435 160 F N 1.925 121.589 119.950 -0.476 0.000 2.690 160 F HA 0.736 5.262 4.527 -0.000 0.000 0.311 160 F C -1.104 174.364 175.800 -0.553 0.000 1.111 160 F CA -0.216 57.432 58.000 -0.587 0.000 1.003 160 F CB 2.040 40.578 39.000 -0.770 0.000 1.283 160 F HN 0.814 nan 8.300 nan 0.000 0.442 161 G N 3.668 111.761 108.800 -1.178 0.000 2.719 161 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 161 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 161 G C -2.019 172.478 174.900 -0.672 0.000 1.433 161 G CA -0.598 44.015 45.100 -0.811 0.000 1.034 161 G HN 0.683 nan 8.290 nan 0.000 0.517 162 Y N 1.444 121.763 120.300 0.032 0.000 2.426 162 Y HA 0.186 4.736 4.550 -0.000 0.000 0.344 162 Y C -1.476 174.503 175.900 0.131 0.000 1.256 162 Y CA -1.157 57.008 58.100 0.109 0.000 1.451 162 Y CB 0.787 39.429 38.460 0.303 0.000 1.342 162 Y HN 0.291 nan 8.280 nan 0.000 0.600 163 P HA -0.024 nan 4.420 nan 0.000 0.260 163 P C 0.451 177.806 177.300 0.092 0.000 1.185 163 P CA 1.926 65.100 63.100 0.124 0.000 0.763 163 P CB 0.160 31.918 31.700 0.096 0.000 0.776 164 G N 3.289 112.074 108.800 -0.024 0.000 2.284 164 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.201 164 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.201 164 G C 0.870 175.704 174.900 -0.111 0.000 0.998 164 G CA 0.187 45.246 45.100 -0.067 0.000 0.651 164 G HN 0.538 nan 8.290 nan 0.000 0.489 165 Y N 0.675 120.976 120.300 0.001 0.000 2.241 165 Y HA 0.251 4.801 4.550 -0.000 0.000 0.286 165 Y C 2.615 178.505 175.900 -0.017 0.000 1.166 165 Y CA 1.671 59.773 58.100 0.004 0.000 1.203 165 Y CB -0.896 37.565 38.460 0.001 0.000 0.977 165 Y HN 0.558 nan 8.280 nan 0.000 0.529 166 A N 1.157 123.308 122.820 -1.115 0.000 2.067 166 A HA 0.070 4.390 4.320 -0.000 0.000 0.219 166 A C 2.354 179.772 177.584 -0.277 0.000 1.158 166 A CA 1.088 52.727 52.037 -0.664 0.000 0.661 166 A CB -1.432 17.131 19.000 -0.729 0.000 0.801 166 A HN 0.642 nan 8.150 nan 0.000 0.452 167 G N -1.038 107.626 108.800 -0.226 0.000 2.650 167 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.214 167 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.214 167 G C 0.716 175.578 174.900 -0.063 0.000 1.136 167 G CA 0.940 45.968 45.100 -0.121 0.000 0.789 167 G HN 0.442 nan 8.290 nan 0.000 0.536 168 D N -0.140 120.236 120.400 -0.041 0.000 2.615 168 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 168 D C 1.896 178.213 176.300 0.028 0.000 1.233 168 D CA -0.345 53.659 54.000 0.007 0.000 0.829 168 D CB 0.412 41.235 40.800 0.039 0.000 1.024 168 D HN -0.032 nan 8.370 nan 0.000 0.490 169 V N -0.305 119.615 119.914 0.009 0.000 2.490 169 V HA -0.199 3.921 4.120 -0.000 0.000 0.250 169 V C 1.911 178.027 176.094 0.038 0.000 1.061 169 V CA 2.315 64.635 62.300 0.033 0.000 1.064 169 V CB -0.302 31.525 31.823 0.007 0.000 0.670 169 V HN 0.294 nan 8.190 nan 0.000 0.461 170 T N 0.854 115.421 114.554 0.021 0.000 2.674 170 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 170 T C 1.619 176.335 174.700 0.027 0.000 1.039 170 T CA 2.138 64.250 62.100 0.020 0.000 1.150 170 T CB -0.257 68.616 68.868 0.009 0.000 0.864 170 T HN 0.463 nan 8.240 nan 0.000 0.427 171 L N -0.087 121.152 121.223 0.027 0.000 2.585 171 L HA 0.331 4.671 4.340 -0.000 0.000 0.226 171 L C 1.548 178.442 176.870 0.040 0.000 1.113 171 L CA 0.026 54.883 54.840 0.028 0.000 0.876 171 L CB 0.265 42.336 42.059 0.019 0.000 1.072 171 L HN 0.244 nan 8.230 nan 0.000 0.468 172 G N 1.109 109.944 108.800 0.058 0.000 4.951 172 G HA2 0.291 4.251 3.960 -0.000 0.000 0.282 172 G HA3 0.291 4.251 3.960 -0.000 0.000 0.282 172 G C -2.639 172.333 174.900 0.119 0.000 1.301 172 G CA -0.554 44.596 45.100 0.083 0.000 0.975 172 G HN -0.101 nan 8.290 nan 0.000 0.589 173 P HA 0.193 nan 4.420 nan 0.000 0.272 173 P C -0.723 176.702 177.300 0.208 0.000 1.240 173 P CA -0.493 62.692 63.100 0.142 0.000 0.791 173 P CB 1.372 33.130 31.700 0.097 0.000 0.978 174 F N 1.422 121.411 119.950 0.064 0.000 2.424 174 F HA 0.167 4.694 4.527 -0.000 0.000 0.356 174 F C 0.469 176.307 175.800 0.063 0.000 1.110 174 F CA -0.421 57.614 58.000 0.059 0.000 1.161 174 F CB 0.383 39.394 39.000 0.019 0.000 1.115 174 F HN 0.131 nan 8.300 nan 0.000 0.507 175 D N 5.955 126.107 120.400 -0.413 0.000 2.411 175 D HA 0.021 4.661 4.640 -0.000 0.000 0.225 175 D C 1.155 176.974 176.300 -0.802 0.000 1.156 175 D CA 0.207 53.977 54.000 -0.383 0.000 0.874 175 D CB 0.178 40.872 40.800 -0.176 0.000 1.034 175 D HN 0.736 nan 8.370 nan 0.000 0.502 176 H N 3.906 122.548 119.070 -0.714 0.000 2.319 176 H HA -0.200 4.356 4.556 -0.000 0.000 0.299 176 H C 1.365 176.528 175.328 -0.275 0.000 1.092 176 H CA 1.998 57.712 56.048 -0.557 0.000 1.302 176 H CB 0.360 30.078 29.762 -0.074 0.000 1.373 176 H HN 0.524 nan 8.280 nan 0.000 0.497 177 A N 1.127 123.890 122.820 -0.095 0.000 1.877 177 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 177 A C 2.745 180.235 177.584 -0.157 0.000 1.186 177 A CA 2.087 54.086 52.037 -0.063 0.000 0.620 177 A CB -1.132 17.868 19.000 0.000 0.000 0.822 177 A HN 0.583 nan 8.150 nan 0.000 0.443 178 A N -0.275 122.427 122.820 -0.198 0.000 1.898 178 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 178 A C 2.518 179.913 177.584 -0.315 0.000 1.181 178 A CA 2.084 54.015 52.037 -0.176 0.000 0.620 178 A CB -1.044 17.898 19.000 -0.097 0.000 0.819 178 A HN 1.049 nan 8.150 nan 0.000 0.442 179 A N -0.390 122.050 122.820 -0.634 0.000 1.858 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 179 A C 2.150 179.634 177.584 -0.167 0.000 1.190 179 A CA 1.800 53.322 52.037 -0.858 0.000 0.617 179 A CB -0.758 17.581 19.000 -1.102 0.000 0.827 179 A HN 0.659 nan 8.150 nan 0.000 0.443 180 L N -0.264 120.911 121.223 -0.080 0.000 2.042 180 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 180 L C 2.721 179.563 176.870 -0.048 0.000 1.076 180 L CA 2.291 57.122 54.840 -0.016 0.000 0.749 180 L CB -0.713 41.260 42.059 -0.143 0.000 0.893 180 L HN 0.370 nan 8.230 nan 0.000 0.432 181 A N -1.955 120.823 122.820 -0.070 0.000 1.898 181 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 181 A C 2.526 180.092 177.584 -0.030 0.000 1.181 181 A CA 1.875 53.885 52.037 -0.046 0.000 0.620 181 A CB -1.037 17.936 19.000 -0.045 0.000 0.819 181 A HN 0.505 nan 8.150 nan 0.000 0.442 182 S N -1.527 114.157 115.700 -0.026 0.000 2.406 182 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 182 S C 1.870 176.500 174.600 0.050 0.000 1.020 182 S CA 1.391 59.598 58.200 0.011 0.000 0.965 182 S CB -0.633 62.599 63.200 0.054 0.000 0.798 182 S HN 0.649 nan 8.310 nan 0.000 0.488 183 C N 1.523 120.893 119.300 0.117 0.000 2.492 183 C HA 0.059 4.519 4.460 -0.000 0.000 0.279 183 C C 3.026 178.097 174.990 0.135 0.000 1.335 183 C CA 1.150 60.326 59.018 0.264 0.000 1.734 183 C CB -1.395 26.577 27.740 0.387 0.000 2.027 183 C HN 0.862 nan 8.230 nan 0.000 0.496 184 T N -0.565 114.010 114.554 0.034 0.000 2.867 184 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 184 T C 1.416 176.091 174.700 -0.042 0.000 1.057 184 T CA 1.432 63.525 62.100 -0.011 0.000 1.136 184 T CB -0.377 68.469 68.868 -0.037 0.000 0.874 184 T HN 0.627 nan 8.240 nan 0.000 0.466 185 E N 0.755 120.920 120.200 -0.057 0.000 2.072 185 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 185 E C 2.411 178.918 176.600 -0.156 0.000 0.982 185 E CA 1.416 57.764 56.400 -0.087 0.000 0.803 185 E CB -0.221 29.432 29.700 -0.078 0.000 0.755 185 E HN 0.480 nan 8.360 nan 0.000 0.453 186 T N 0.846 115.260 114.554 -0.234 0.000 2.821 186 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 186 T C 1.953 176.363 174.700 -0.483 0.000 1.046 186 T CA 1.044 62.858 62.100 -0.477 0.000 1.139 186 T CB -0.163 68.192 68.868 -0.855 0.000 0.871 186 T HN 0.219 nan 8.240 nan 0.000 0.454 187 A N 1.946 124.592 122.820 -0.290 0.000 1.883 187 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 187 A C 2.366 179.893 177.584 -0.096 0.000 1.186 187 A CA 1.553 53.526 52.037 -0.107 0.000 0.624 187 A CB -0.520 18.520 19.000 0.067 0.000 0.822 187 A HN 0.408 nan 8.150 nan 0.000 0.444 188 R N -0.671 119.775 120.500 -0.090 0.000 2.081 188 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 188 R C 2.487 178.739 176.300 -0.080 0.000 1.131 188 R CA 1.192 57.251 56.100 -0.068 0.000 0.960 188 R CB -0.488 29.777 30.300 -0.059 0.000 0.856 188 R HN 0.529 nan 8.270 nan 0.000 0.436 189 A N 1.243 123.991 122.820 -0.120 0.000 1.908 189 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 189 A C 2.167 179.697 177.584 -0.090 0.000 1.181 189 A CA 1.192 53.163 52.037 -0.110 0.000 0.627 189 A CB -0.527 18.384 19.000 -0.149 0.000 0.818 189 A HN 0.179 nan 8.150 nan 0.000 0.445 190 L N -0.712 120.442 121.223 -0.116 0.000 1.994 190 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 190 L C 2.613 179.471 176.870 -0.020 0.000 1.071 190 L CA 1.299 56.102 54.840 -0.061 0.000 0.745 190 L CB -0.613 41.414 42.059 -0.053 0.000 0.892 190 L HN 0.382 nan 8.230 nan 0.000 0.431 191 L N -0.336 120.875 121.223 -0.021 0.000 2.042 191 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 191 L C 2.870 179.735 176.870 -0.009 0.000 1.076 191 L CA 1.201 56.037 54.840 -0.007 0.000 0.749 191 L CB -0.811 41.242 42.059 -0.009 0.000 0.893 191 L HN 0.281 nan 8.230 nan 0.000 0.432 192 A N 0.097 122.905 122.820 -0.019 0.000 1.978 192 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 192 A C 2.179 179.759 177.584 -0.006 0.000 1.170 192 A CA 1.484 53.512 52.037 -0.016 0.000 0.636 192 A CB -0.440 18.545 19.000 -0.025 0.000 0.810 192 A HN 0.401 nan 8.150 nan 0.000 0.448 193 R N -1.647 118.851 120.500 -0.003 0.000 2.388 193 R HA 0.278 4.618 4.340 -0.000 0.000 0.247 193 R C 1.181 177.490 176.300 0.015 0.000 0.931 193 R CA 0.487 56.593 56.100 0.009 0.000 1.082 193 R CB 0.010 30.320 30.300 0.016 0.000 1.135 193 R HN 0.655 nan 8.270 nan 0.000 0.525 194 G N 1.215 110.023 108.800 0.012 0.000 2.199 194 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 194 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 194 G C 0.240 175.154 174.900 0.024 0.000 0.982 194 G CA -0.361 44.749 45.100 0.017 0.000 0.632 194 G HN 0.256 nan 8.290 nan 0.000 0.529 195 I N 1.422 122.009 120.570 0.029 0.000 2.471 195 I HA 0.192 4.362 4.170 -0.000 0.000 0.286 195 I C 1.429 177.567 176.117 0.035 0.000 1.079 195 I CA -0.229 61.095 61.300 0.040 0.000 1.398 195 I CB 1.293 39.327 38.000 0.057 0.000 1.403 195 I HN 0.038 nan 8.210 nan 0.000 0.530 196 Q N 3.763 123.583 119.800 0.034 0.000 2.392 196 Q HA 0.215 4.555 4.340 -0.000 0.000 0.219 196 Q C -0.017 175.998 176.000 0.024 0.000 0.895 196 Q CA 0.570 56.389 55.803 0.026 0.000 0.929 196 Q CB 0.936 29.687 28.738 0.023 0.000 1.077 196 Q HN 0.628 nan 8.270 nan 0.000 0.532 197 T N 0.296 114.864 114.554 0.024 0.000 2.909 197 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 197 T C -0.904 173.794 174.700 -0.005 0.000 1.073 197 T CA -0.458 61.641 62.100 -0.001 0.000 0.999 197 T CB 2.645 71.498 68.868 -0.025 0.000 1.098 197 T HN -0.252 nan 8.240 nan 0.000 0.477 198 V N 2.213 122.105 119.914 -0.036 0.000 2.709 198 V HA 0.537 4.657 4.120 -0.000 0.000 0.308 198 V C -0.628 175.357 176.094 -0.182 0.000 1.062 198 V CA -0.777 61.490 62.300 -0.055 0.000 0.901 198 V CB 2.285 34.121 31.823 0.021 0.000 1.003 198 V HN 0.744 nan 8.190 nan 0.000 0.425 199 V N 3.611 123.377 119.914 -0.247 0.000 2.333 199 V HA 0.319 4.439 4.120 -0.000 0.000 0.274 199 V C -0.018 175.886 176.094 -0.317 0.000 1.028 199 V CA -0.441 61.652 62.300 -0.344 0.000 0.851 199 V CB 1.435 32.953 31.823 -0.508 0.000 1.000 199 V HN 0.884 nan 8.190 nan 0.000 0.456 200 D N 4.571 124.785 120.400 -0.310 0.000 2.316 200 D HA 0.331 4.971 4.640 -0.000 0.000 0.245 200 D C 0.535 176.639 176.300 -0.327 0.000 1.171 200 D CA -0.197 53.592 54.000 -0.352 0.000 0.856 200 D CB 2.029 42.661 40.800 -0.280 0.000 1.090 200 D HN 0.610 nan 8.370 nan 0.000 0.476 201 A N 3.478 125.998 122.820 -0.500 0.000 2.415 201 A HA 0.130 4.450 4.320 -0.000 0.000 0.248 201 A C 0.786 178.363 177.584 -0.013 0.000 1.299 201 A CA -0.281 51.523 52.037 -0.390 0.000 0.899 201 A CB -0.063 18.410 19.000 -0.879 0.000 0.997 201 A HN 0.484 nan 8.150 nan 0.000 0.506 202 T N 3.574 118.206 114.554 0.130 0.000 2.829 202 T HA 0.275 4.625 4.350 -0.000 0.000 0.293 202 T C -2.469 172.216 174.700 -0.026 0.000 0.970 202 T CA -0.289 61.921 62.100 0.183 0.000 1.168 202 T CB 0.465 69.405 68.868 0.121 0.000 0.911 202 T HN 0.184 nan 8.240 nan 0.000 0.535 203 P HA 0.159 nan 4.420 nan 0.000 0.269 203 P C 0.775 177.941 177.300 -0.223 0.000 1.215 203 P CA -0.446 62.564 63.100 -0.150 0.000 0.780 203 P CB 0.517 32.090 31.700 -0.212 0.000 0.898 204 N N 1.357 119.918 118.700 -0.233 0.000 2.091 204 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 204 N C 1.689 177.004 175.510 -0.326 0.000 1.021 204 N CA 2.057 54.959 53.050 -0.246 0.000 0.862 204 N CB -0.918 37.443 38.487 -0.211 0.000 1.018 204 N HN 0.582 nan 8.380 nan 0.000 0.429 205 G N -1.682 106.827 108.800 -0.485 0.000 3.284 205 G HA2 0.062 4.022 3.960 -0.000 0.000 0.236 205 G HA3 0.062 4.022 3.960 -0.000 0.000 0.236 205 G C 0.392 175.151 174.900 -0.235 0.000 1.158 205 G CA -0.136 44.753 45.100 -0.351 0.000 0.774 205 G HN 0.316 nan 8.290 nan 0.000 0.545 206 C N 0.613 119.712 119.300 -0.336 0.000 2.668 206 C HA 0.592 5.052 4.460 -0.000 0.000 0.301 206 C C 1.827 176.416 174.990 -0.669 0.000 1.351 206 C CA -0.093 58.590 59.018 -0.558 0.000 1.757 206 C CB -0.890 26.313 27.740 -0.895 0.000 2.179 206 C HN 0.685 nan 8.230 nan 0.000 0.586 207 G N 1.363 109.950 108.800 -0.355 0.000 2.163 207 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.213 207 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.213 207 G C 0.263 174.986 174.900 -0.295 0.000 0.991 207 G CA -0.189 44.671 45.100 -0.400 0.000 0.653 207 G HN 0.592 nan 8.290 nan 0.000 0.518 208 R N 0.652 121.017 120.500 -0.225 0.000 2.504 208 R HA 0.188 4.528 4.340 -0.000 0.000 0.291 208 R C -0.467 175.756 176.300 -0.128 0.000 0.974 208 R CA 0.649 56.657 56.100 -0.153 0.000 1.077 208 R CB 0.080 30.307 30.300 -0.121 0.000 0.926 208 R HN 0.175 nan 8.270 nan 0.000 0.407 209 N N 5.856 124.501 118.700 -0.092 0.000 2.675 209 N HA 0.198 4.938 4.740 -0.000 0.000 0.254 209 N C -2.420 173.102 175.510 0.020 0.000 1.224 209 N CA -1.732 51.289 53.050 -0.049 0.000 0.777 209 N CB 1.732 40.165 38.487 -0.089 0.000 1.256 209 N HN 0.350 nan 8.380 nan 0.000 0.531 210 P HA -0.085 nan 4.420 nan 0.000 0.216 210 P C 1.118 178.429 177.300 0.018 0.000 1.153 210 P CA 1.374 64.472 63.100 -0.003 0.000 0.858 210 P CB 0.406 32.097 31.700 -0.014 0.000 0.789 211 A N -1.158 121.687 122.820 0.042 0.000 1.877 211 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 211 A C 2.131 179.770 177.584 0.091 0.000 1.186 211 A CA 1.506 53.577 52.037 0.056 0.000 0.620 211 A CB -1.831 17.209 19.000 0.067 0.000 0.822 211 A HN 0.152 nan 8.150 nan 0.000 0.443 212 F N 0.331 120.294 119.950 0.021 0.000 2.095 212 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 212 F C 1.821 177.627 175.800 0.010 0.000 1.104 212 F CA 1.583 59.616 58.000 0.055 0.000 1.232 212 F CB -0.360 38.666 39.000 0.042 0.000 0.987 212 F HN 0.135 nan 8.300 nan 0.000 0.475 213 L N 0.792 121.994 121.223 -0.036 0.000 2.043 213 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 213 L C 2.609 179.378 176.870 -0.169 0.000 1.075 213 L CA 1.950 56.706 54.840 -0.140 0.000 0.752 213 L CB -1.419 40.597 42.059 -0.072 0.000 0.891 213 L HN 0.196 nan 8.230 nan 0.000 0.432 214 R N -0.337 120.100 120.500 -0.105 0.000 2.096 214 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 214 R C 2.170 178.402 176.300 -0.112 0.000 1.127 214 R CA 1.431 57.481 56.100 -0.084 0.000 0.968 214 R CB -0.066 30.209 30.300 -0.042 0.000 0.861 214 R HN 0.453 nan 8.270 nan 0.000 0.440 215 E N -0.388 119.717 120.200 -0.158 0.000 2.051 215 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 215 E C 1.994 178.464 176.600 -0.216 0.000 0.991 215 E CA 1.690 57.990 56.400 -0.167 0.000 0.799 215 E CB 0.001 29.588 29.700 -0.188 0.000 0.748 215 E HN 0.169 nan 8.360 nan 0.000 0.449 216 V N 0.794 120.498 119.914 -0.351 0.000 2.287 216 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 216 V C 2.434 178.459 176.094 -0.115 0.000 1.053 216 V CA 2.001 64.153 62.300 -0.248 0.000 1.027 216 V CB -0.537 31.138 31.823 -0.246 0.000 0.646 216 V HN 0.252 nan 8.190 nan 0.000 0.447 217 S N -0.727 114.910 115.700 -0.104 0.000 2.368 217 S HA -0.226 4.244 4.470 -0.000 0.000 0.225 217 S C 1.953 176.525 174.600 -0.047 0.000 1.030 217 S CA 1.837 60.002 58.200 -0.057 0.000 0.999 217 S CB -0.267 62.898 63.200 -0.058 0.000 0.844 217 S HN 0.721 nan 8.310 nan 0.000 0.459 218 E N 0.359 120.525 120.200 -0.055 0.000 2.204 218 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 218 E C 2.117 178.696 176.600 -0.035 0.000 0.989 218 E CA 0.815 57.192 56.400 -0.038 0.000 0.824 218 E CB -0.166 29.513 29.700 -0.035 0.000 0.756 218 E HN 0.612 nan 8.360 nan 0.000 0.477 219 A N 0.815 123.607 122.820 -0.047 0.000 2.021 219 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 219 A C 2.252 179.818 177.584 -0.030 0.000 1.163 219 A CA 1.560 53.574 52.037 -0.039 0.000 0.676 219 A CB -0.189 18.779 19.000 -0.052 0.000 0.818 219 A HN 0.332 nan 8.150 nan 0.000 0.453 220 T N -6.385 108.153 114.554 -0.027 0.000 2.964 220 T HA 0.432 4.782 4.350 -0.000 0.000 0.249 220 T C 1.423 176.117 174.700 -0.011 0.000 1.000 220 T CA 1.147 63.236 62.100 -0.017 0.000 0.992 220 T CB 0.371 69.233 68.868 -0.010 0.000 1.087 220 T HN 1.613 nan 8.240 nan 0.000 0.489 221 G N 1.288 110.082 108.800 -0.011 0.000 2.157 221 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 221 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 221 G C -0.188 174.712 174.900 0.000 0.000 0.982 221 G CA 0.037 45.133 45.100 -0.007 0.000 0.650 221 G HN 0.771 nan 8.290 nan 0.000 0.527 222 L N 1.293 122.521 121.223 0.007 0.000 2.380 222 L HA 0.631 4.971 4.340 -0.000 0.000 0.273 222 L C 0.508 177.384 176.870 0.009 0.000 1.138 222 L CA -0.223 54.632 54.840 0.024 0.000 0.832 222 L CB 0.773 42.870 42.059 0.063 0.000 1.124 222 L HN 0.319 nan 8.230 nan 0.000 0.454 223 Q N 5.597 125.400 119.800 0.004 0.000 2.256 223 Q HA 0.556 4.896 4.340 -0.000 0.000 0.254 223 Q C -1.133 174.847 176.000 -0.034 0.000 0.916 223 Q CA 0.010 55.803 55.803 -0.017 0.000 0.932 223 Q CB 1.640 30.369 28.738 -0.015 0.000 1.207 223 Q HN 0.596 nan 8.270 nan 0.000 0.426 224 I N 3.299 123.834 120.570 -0.058 0.000 2.499 224 I HA 0.292 4.462 4.170 -0.000 0.000 0.288 224 I C -1.189 174.862 176.117 -0.110 0.000 1.048 224 I CA -0.919 60.323 61.300 -0.096 0.000 1.062 224 I CB 1.394 39.329 38.000 -0.109 0.000 1.238 224 I HN 0.308 nan 8.210 nan 0.000 0.426 225 L N 6.236 127.370 121.223 -0.149 0.000 2.322 225 L HA 0.566 4.906 4.340 -0.000 0.000 0.279 225 L C 0.080 176.857 176.870 -0.154 0.000 1.036 225 L CA -0.231 54.523 54.840 -0.144 0.000 0.807 225 L CB 1.486 43.432 42.059 -0.187 0.000 1.226 225 L HN 0.768 nan 8.230 nan 0.000 0.433 226 C N 0.440 119.671 119.300 -0.114 0.000 2.531 226 C HA 1.019 5.479 4.460 -0.000 0.000 0.369 226 C C 0.305 175.247 174.990 -0.081 0.000 1.258 226 C CA -0.790 58.163 59.018 -0.109 0.000 1.876 226 C CB 1.091 28.780 27.740 -0.085 0.000 2.256 226 C HN 0.968 nan 8.230 nan 0.000 0.510 227 A N 0.196 122.974 122.820 -0.071 0.000 2.312 227 A HA 0.887 5.207 4.320 -0.000 0.000 0.310 227 A C -0.214 177.365 177.584 -0.009 0.000 1.139 227 A CA -0.295 51.719 52.037 -0.038 0.000 0.886 227 A CB 1.139 20.112 19.000 -0.044 0.000 1.350 227 A HN 1.368 nan 8.150 nan 0.000 0.479 228 T N -1.172 113.395 114.554 0.022 0.000 2.928 228 T HA 0.660 5.010 4.350 -0.000 0.000 0.296 228 T C -0.380 174.386 174.700 0.109 0.000 1.000 228 T CA 0.496 62.635 62.100 0.065 0.000 0.989 228 T CB 0.812 69.713 68.868 0.056 0.000 1.005 228 T HN 2.347 nan 8.240 nan 0.000 0.442 229 G N 2.967 111.881 108.800 0.191 0.000 2.339 229 G HA2 0.422 4.382 3.960 -0.000 0.000 0.302 229 G HA3 0.422 4.382 3.960 -0.000 0.000 0.302 229 G C -2.269 172.836 174.900 0.342 0.000 1.425 229 G CA -0.794 44.467 45.100 0.269 0.000 0.899 229 G HN 0.565 nan 8.290 nan 0.000 0.619 230 F N -0.494 119.407 119.950 -0.081 0.000 2.575 230 F HA 0.753 5.280 4.527 -0.000 0.000 0.330 230 F C 0.271 176.052 175.800 -0.032 0.000 1.056 230 F CA -1.032 56.901 58.000 -0.112 0.000 0.964 230 F CB 1.580 40.386 39.000 -0.324 0.000 1.258 230 F HN 0.526 nan 8.300 nan 0.000 0.484 231 Y N 1.068 121.406 120.300 0.064 0.000 2.240 231 Y HA 0.170 4.720 4.550 -0.000 0.000 0.341 231 Y C 0.063 176.030 175.900 0.112 0.000 1.326 231 Y CA -1.544 56.601 58.100 0.075 0.000 1.569 231 Y CB 0.176 38.678 38.460 0.071 0.000 1.426 231 Y HN 0.518 nan 8.280 nan 0.000 0.587 232 Y N -0.229 119.929 120.300 -0.235 0.000 2.457 232 Y HA 0.149 4.699 4.550 -0.000 0.000 0.341 232 Y C 1.486 177.412 175.900 0.043 0.000 1.240 232 Y CA -0.245 57.789 58.100 -0.109 0.000 1.437 232 Y CB 0.307 38.620 38.460 -0.244 0.000 1.328 232 Y HN 0.766 nan 8.280 nan 0.000 0.588 233 E N 2.322 122.617 120.200 0.158 0.000 2.086 233 E HA -0.237 4.113 4.350 -0.000 0.000 0.200 233 E C 2.163 178.617 176.600 -0.244 0.000 1.012 233 E CA 1.805 58.213 56.400 0.013 0.000 0.812 233 E CB -0.522 29.258 29.700 0.135 0.000 0.743 233 E HN 1.132 nan 8.360 nan 0.000 0.453 234 G N -0.447 108.143 108.800 -0.349 0.000 2.422 234 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.218 234 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.218 234 G C 1.213 175.689 174.900 -0.706 0.000 1.146 234 G CA 0.797 45.646 45.100 -0.418 0.000 0.769 234 G HN 0.389 nan 8.290 nan 0.000 0.547 235 G N -0.505 107.398 108.800 -1.494 0.000 3.774 235 G HA2 0.542 4.502 3.960 -0.000 0.000 0.287 235 G HA3 0.542 4.502 3.960 -0.000 0.000 0.287 235 G C 0.338 175.171 174.900 -0.112 0.000 1.030 235 G CA 0.495 45.224 45.100 -0.618 0.000 0.824 235 G HN 0.641 nan 8.290 nan 0.000 0.518 236 G N -1.034 107.682 108.800 -0.140 0.000 3.042 236 G HA2 0.599 4.559 3.960 -0.000 0.000 0.278 236 G HA3 0.599 4.559 3.960 -0.000 0.000 0.278 236 G C -0.761 174.175 174.900 0.059 0.000 1.371 236 G CA -0.248 44.913 45.100 0.102 0.000 1.009 236 G HN 0.554 nan 8.290 nan 0.000 0.523 237 A N 0.203 123.094 122.820 0.117 0.000 2.478 237 A HA 0.521 4.841 4.320 -0.000 0.000 0.327 237 A C 1.111 178.839 177.584 0.239 0.000 1.431 237 A CA 0.310 52.415 52.037 0.113 0.000 1.014 237 A CB -0.156 18.895 19.000 0.084 0.000 1.143 237 A HN 1.173 nan 8.150 nan 0.000 0.532 238 T N -1.322 113.279 114.554 0.079 0.000 3.086 238 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 238 T C 1.421 176.120 174.700 -0.001 0.000 1.074 238 T CA 1.269 63.326 62.100 -0.071 0.000 0.988 238 T CB -0.199 68.251 68.868 -0.698 0.000 0.988 238 T HN 0.337 nan 8.240 nan 0.000 0.530 239 T N 1.072 115.671 114.554 0.075 0.000 2.777 239 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 239 T C 1.289 176.101 174.700 0.187 0.000 1.040 239 T CA 1.397 63.549 62.100 0.087 0.000 1.141 239 T CB -0.570 68.320 68.868 0.038 0.000 0.868 239 T HN 0.507 nan 8.240 nan 0.000 0.444 240 Y N 1.022 121.389 120.300 0.111 0.000 2.053 240 Y HA -0.197 4.353 4.550 -0.000 0.000 0.277 240 Y C 1.842 177.788 175.900 0.076 0.000 1.159 240 Y CA 1.267 59.402 58.100 0.058 0.000 1.125 240 Y CB -0.710 37.753 38.460 0.005 0.000 0.969 240 Y HN 0.255 nan 8.280 nan 0.000 0.492 241 F N -0.056 120.052 119.950 0.263 0.000 2.456 241 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 241 F C 2.286 178.227 175.800 0.234 0.000 1.104 241 F CA 0.806 58.897 58.000 0.151 0.000 1.435 241 F CB -0.119 39.053 39.000 0.286 0.000 1.078 241 F HN -0.054 nan 8.300 nan 0.000 0.546 242 K N -0.502 120.167 120.400 0.448 0.000 2.148 242 K HA -0.183 4.137 4.320 -0.000 0.000 0.204 242 K C 1.889 178.626 176.600 0.228 0.000 1.050 242 K CA 1.152 57.629 56.287 0.316 0.000 0.942 242 K CB -0.245 32.341 32.500 0.145 0.000 0.724 242 K HN 0.200 nan 8.250 nan 0.000 0.446 243 F N 1.793 121.753 119.950 0.015 0.000 2.128 243 F HA -0.071 4.456 4.527 -0.000 0.000 0.295 243 F C 2.019 177.775 175.800 -0.073 0.000 1.100 243 F CA 1.236 59.211 58.000 -0.042 0.000 1.260 243 F CB 0.043 38.996 39.000 -0.077 0.000 1.009 243 F HN -0.163 nan 8.300 nan 0.000 0.476 244 R N -0.046 120.381 120.500 -0.122 0.000 2.152 244 R HA -0.094 4.245 4.340 -0.000 0.000 0.232 244 R C 2.237 178.468 176.300 -0.114 0.000 1.117 244 R CA 0.998 56.974 56.100 -0.207 0.000 0.981 244 R CB -0.671 29.486 30.300 -0.238 0.000 0.870 244 R HN 0.378 nan 8.270 nan 0.000 0.451 245 A N 0.893 123.701 122.820 -0.020 0.000 1.930 245 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 245 A C 2.205 179.755 177.584 -0.056 0.000 1.176 245 A CA 1.398 53.429 52.037 -0.010 0.000 0.632 245 A CB -0.261 18.778 19.000 0.065 0.000 0.819 245 A HN 0.381 nan 8.150 nan 0.000 0.445 246 S N -0.193 115.456 115.700 -0.084 0.000 2.428 246 S HA 0.020 4.490 4.470 -0.000 0.000 0.230 246 S C 1.722 176.217 174.600 -0.176 0.000 1.014 246 S CA 1.270 59.407 58.200 -0.104 0.000 0.957 246 S CB -0.454 62.696 63.200 -0.083 0.000 0.784 246 S HN 0.422 nan 8.310 nan 0.000 0.499 247 L N 0.423 121.478 121.223 -0.280 0.000 2.298 247 L HA 0.392 4.732 4.340 -0.000 0.000 0.209 247 L C 1.573 178.342 176.870 -0.169 0.000 1.084 247 L CA 0.550 55.223 54.840 -0.278 0.000 0.816 247 L CB -0.333 41.462 42.059 -0.440 0.000 0.967 247 L HN 0.559 nan 8.230 nan 0.000 0.460 248 G N -1.771 106.945 108.800 -0.140 0.000 2.871 248 G HA2 0.088 4.048 3.960 -0.000 0.000 0.282 248 G HA3 0.088 4.048 3.960 -0.000 0.000 0.282 248 G C -1.552 173.306 174.900 -0.069 0.000 1.212 248 G CA -0.263 44.782 45.100 -0.091 0.000 0.812 248 G HN -0.158 nan 8.290 nan 0.000 0.547 249 D N 0.931 121.298 120.400 -0.055 0.000 2.631 249 D HA 0.500 5.140 4.640 -0.000 0.000 0.227 249 D C 1.550 177.815 176.300 -0.058 0.000 1.146 249 D CA 0.331 54.298 54.000 -0.055 0.000 1.009 249 D CB 0.547 41.320 40.800 -0.046 0.000 1.057 249 D HN 0.454 nan 8.370 nan 0.000 0.509 250 A N 2.801 125.580 122.820 -0.068 0.000 1.908 250 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 250 A C 1.989 179.432 177.584 -0.235 0.000 1.181 250 A CA 1.502 53.486 52.037 -0.089 0.000 0.627 250 A CB -0.412 18.548 19.000 -0.066 0.000 0.818 250 A HN 0.611 nan 8.150 nan 0.000 0.445 251 E N 0.573 120.636 120.200 -0.228 0.000 2.070 251 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 251 E C 2.107 178.612 176.600 -0.159 0.000 1.004 251 E CA 1.948 58.195 56.400 -0.255 0.000 0.805 251 E CB -0.174 29.416 29.700 -0.184 0.000 0.744 251 E HN 0.732 nan 8.360 nan 0.000 0.451 252 S N -0.136 115.513 115.700 -0.086 0.000 2.453 252 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 252 S C 1.668 176.307 174.600 0.065 0.000 1.005 252 S CA 0.920 59.124 58.200 0.007 0.000 0.949 252 S CB -0.131 63.063 63.200 -0.010 0.000 0.774 252 S HN 0.322 nan 8.310 nan 0.000 0.510 253 E N 1.170 121.369 120.200 -0.001 0.000 2.072 253 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 253 E C 1.947 178.540 176.600 -0.011 0.000 0.982 253 E CA 1.128 57.560 56.400 0.053 0.000 0.803 253 E CB -0.324 29.465 29.700 0.149 0.000 0.755 253 E HN 0.551 nan 8.360 nan 0.000 0.453 254 I N 0.680 121.095 120.570 -0.257 0.000 2.226 254 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 254 I C 2.511 178.536 176.117 -0.153 0.000 1.100 254 I CA 1.120 62.160 61.300 -0.434 0.000 1.374 254 I CB -0.289 37.149 38.000 -0.935 0.000 1.057 254 I HN 0.138 nan 8.210 nan 0.000 0.413 255 Y N 2.024 122.211 120.300 -0.188 0.000 2.165 255 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 255 Y C 2.329 178.201 175.900 -0.046 0.000 1.155 255 Y CA 1.863 59.901 58.100 -0.102 0.000 1.164 255 Y CB -0.337 38.069 38.460 -0.091 0.000 0.978 255 Y HN 0.167 nan 8.280 nan 0.000 0.513 256 E N 0.043 120.152 120.200 -0.152 0.000 2.110 256 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 256 E C 2.330 178.834 176.600 -0.161 0.000 0.988 256 E CA 1.537 57.806 56.400 -0.218 0.000 0.804 256 E CB -0.274 29.422 29.700 -0.007 0.000 0.745 256 E HN 0.649 nan 8.360 nan 0.000 0.458 257 M N 0.154 119.722 119.600 -0.054 0.000 2.067 257 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 257 M C 2.114 178.400 176.300 -0.024 0.000 1.069 257 M CA 1.648 56.960 55.300 0.021 0.000 1.117 257 M CB -0.017 32.662 32.600 0.132 0.000 1.334 257 M HN 0.125 nan 8.290 nan 0.000 0.407 258 M N -0.605 118.959 119.600 -0.059 0.000 2.117 258 M HA -0.201 4.279 4.480 -0.000 0.000 0.262 258 M C 2.348 178.573 176.300 -0.126 0.000 1.065 258 M CA 1.468 56.734 55.300 -0.057 0.000 1.114 258 M CB -0.676 31.900 32.600 -0.040 0.000 1.361 258 M HN 0.278 nan 8.290 nan 0.000 0.408 259 R N 0.177 120.510 120.500 -0.278 0.000 2.096 259 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 259 R C 1.915 178.117 176.300 -0.164 0.000 1.127 259 R CA 1.801 57.725 56.100 -0.292 0.000 0.968 259 R CB -0.795 29.143 30.300 -0.603 0.000 0.861 259 R HN 0.344 nan 8.270 nan 0.000 0.440 260 T N 0.858 115.330 114.554 -0.137 0.000 2.737 260 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 260 T C 1.602 176.277 174.700 -0.041 0.000 1.038 260 T CA 1.346 63.404 62.100 -0.070 0.000 1.144 260 T CB -0.059 68.784 68.868 -0.041 0.000 0.866 260 T HN 0.424 nan 8.240 nan 0.000 0.434 261 E N 0.311 120.492 120.200 -0.031 0.000 2.150 261 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 261 E C 2.259 178.847 176.600 -0.020 0.000 0.985 261 E CA 0.753 57.146 56.400 -0.012 0.000 0.814 261 E CB -0.057 29.650 29.700 0.012 0.000 0.752 261 E HN 0.254 nan 8.360 nan 0.000 0.466 262 V N 0.851 120.746 119.914 -0.032 0.000 2.535 262 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 262 V C 2.554 178.629 176.094 -0.032 0.000 1.045 262 V CA 2.018 64.299 62.300 -0.031 0.000 1.058 262 V CB -0.122 31.680 31.823 -0.035 0.000 0.689 262 V HN 0.462 nan 8.190 nan 0.000 0.461 263 T N -2.780 111.751 114.554 -0.038 0.000 3.039 263 T HA 0.064 4.414 4.350 -0.000 0.000 0.250 263 T C 1.463 176.149 174.700 -0.022 0.000 1.052 263 T CA 0.913 62.995 62.100 -0.030 0.000 1.125 263 T CB 0.221 69.069 68.868 -0.034 0.000 0.908 263 T HN 0.528 nan 8.240 nan 0.000 0.473 264 E N 0.444 120.631 120.200 -0.023 0.000 2.279 264 E HA 0.526 4.876 4.350 -0.000 0.000 0.199 264 E C 0.929 177.522 176.600 -0.011 0.000 0.893 264 E CA 0.151 56.542 56.400 -0.015 0.000 0.978 264 E CB 0.911 30.602 29.700 -0.015 0.000 0.964 264 E HN 0.613 nan 8.360 nan 0.000 0.486 265 G N 0.739 109.533 108.800 -0.011 0.000 2.350 265 G HA2 0.212 4.172 3.960 -0.000 0.000 0.304 265 G HA3 0.212 4.172 3.960 -0.000 0.000 0.304 265 G C -1.674 173.225 174.900 -0.002 0.000 1.421 265 G CA -1.066 44.029 45.100 -0.007 0.000 0.934 265 G HN 0.024 nan 8.290 nan 0.000 0.632 266 I N 1.196 121.765 120.570 -0.001 0.000 2.336 266 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 266 I C 1.253 177.372 176.117 0.005 0.000 0.991 266 I CA 0.429 61.732 61.300 0.005 0.000 1.227 266 I CB 1.638 39.639 38.000 0.000 0.000 1.366 266 I HN 1.885 nan 8.210 nan 0.000 0.466 267 A N 4.883 127.710 122.820 0.010 0.000 2.783 267 A HA -0.155 4.165 4.320 -0.000 0.000 0.292 267 A C 1.555 179.142 177.584 0.004 0.000 1.495 267 A CA 0.947 52.988 52.037 0.007 0.000 0.787 267 A CB -1.998 17.002 19.000 -0.001 0.000 1.017 267 A HN 1.816 nan 8.150 nan 0.000 0.516 268 G N -2.585 106.218 108.800 0.005 0.000 2.189 268 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.267 268 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.267 268 G C 1.807 176.708 174.900 0.002 0.000 0.975 268 G CA 1.897 46.999 45.100 0.004 0.000 0.644 268 G HN 2.422 nan 8.290 nan 0.000 0.537 269 T N -2.008 112.547 114.554 0.001 0.000 3.007 269 T HA 0.338 4.688 4.350 -0.000 0.000 0.270 269 T C 2.684 177.384 174.700 -0.001 0.000 1.107 269 T CA 1.817 63.918 62.100 0.000 0.000 1.118 269 T CB -0.208 68.660 68.868 0.001 0.000 0.889 269 T HN 2.286 nan 8.240 nan 0.000 0.506 270 G N 1.187 109.986 108.800 -0.002 0.000 2.179 270 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 270 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 270 G C 0.065 174.961 174.900 -0.007 0.000 0.977 270 G CA 0.157 45.255 45.100 -0.004 0.000 0.641 270 G HN 0.668 nan 8.290 nan 0.000 0.533 271 I N 1.641 122.206 120.570 -0.008 0.000 2.371 271 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 271 I C 0.967 177.075 176.117 -0.014 0.000 1.028 271 I CA -0.586 60.707 61.300 -0.012 0.000 1.345 271 I CB 0.844 38.836 38.000 -0.014 0.000 1.407 271 I HN 0.039 nan 8.210 nan 0.000 0.501 272 R N 4.470 124.960 120.500 -0.017 0.000 2.598 272 R HA 0.710 5.050 4.340 -0.000 0.000 0.279 272 R C -0.382 175.905 176.300 -0.022 0.000 0.984 272 R CA -0.911 55.178 56.100 -0.018 0.000 0.999 272 R CB 1.599 31.888 30.300 -0.018 0.000 1.114 272 R HN 0.681 nan 8.270 nan 0.000 0.493 273 A N 0.643 123.452 122.820 -0.020 0.000 2.401 273 A HA 0.354 4.674 4.320 -0.000 0.000 0.259 273 A C 1.060 178.632 177.584 -0.020 0.000 1.103 273 A CA -0.073 51.951 52.037 -0.022 0.000 0.789 273 A CB 0.557 19.551 19.000 -0.010 0.000 1.035 273 A HN 0.931 nan 8.150 nan 0.000 0.491 274 G N 0.685 109.470 108.800 -0.025 0.000 2.986 274 G HA2 0.401 4.361 3.960 -0.000 0.000 0.213 274 G HA3 0.401 4.361 3.960 -0.000 0.000 0.213 274 G C 0.364 175.284 174.900 0.034 0.000 1.156 274 G CA 0.959 46.054 45.100 -0.008 0.000 0.763 274 G HN 1.744 nan 8.290 nan 0.000 0.547 275 V N -2.874 117.054 119.914 0.024 0.000 3.232 275 V HA 0.714 4.834 4.120 -0.000 0.000 0.303 275 V C -0.811 175.300 176.094 0.029 0.000 1.311 275 V CA -1.515 60.821 62.300 0.061 0.000 1.061 275 V CB 1.868 33.755 31.823 0.107 0.000 1.085 275 V HN -0.048 nan 8.190 nan 0.000 0.447 279 A N 1.196 124.135 122.820 0.198 0.000 2.520 279 A HA 0.924 5.244 4.320 -0.000 0.000 0.298 279 A C -0.854 176.985 177.584 0.426 0.000 1.051 279 A CA -0.190 52.040 52.037 0.321 0.000 0.690 279 A CB 2.124 21.239 19.000 0.192 0.000 1.281 279 A HN 0.688 nan 8.150 nan 0.000 0.402 280 S N 0.543 116.482 115.700 0.398 0.000 2.667 280 S HA 0.862 5.332 4.470 -0.000 0.000 0.292 280 S C 0.055 174.772 174.600 0.195 0.000 1.126 280 S CA -0.479 57.898 58.200 0.295 0.000 0.881 280 S CB 1.478 64.786 63.200 0.180 0.000 1.132 280 S HN 0.844 nan 8.310 nan 0.000 0.492 281 S N 0.306 116.115 115.700 0.182 0.000 2.661 281 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 281 S C 1.284 175.905 174.600 0.035 0.000 1.225 281 S CA -0.879 57.409 58.200 0.147 0.000 0.986 281 S CB 0.585 63.916 63.200 0.220 0.000 1.008 281 S HN 0.737 nan 8.310 nan 0.000 0.565 282 R N 0.668 121.178 120.500 0.016 0.000 2.057 282 R HA -0.068 4.272 4.340 -0.000 0.000 0.229 282 R C 0.573 176.874 176.300 0.002 0.000 1.136 282 R CA 1.481 57.572 56.100 -0.015 0.000 0.952 282 R CB -0.568 29.717 30.300 -0.024 0.000 0.848 282 R HN 0.583 nan 8.270 nan 0.000 0.430 283 D N -0.257 120.154 120.400 0.018 0.000 2.317 283 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 283 D C 0.017 176.325 176.300 0.013 0.000 0.966 283 D CA 0.788 54.796 54.000 0.014 0.000 0.876 283 D CB 0.712 41.523 40.800 0.019 0.000 0.927 283 D HN 0.319 nan 8.370 nan 0.000 0.519 284 A N -0.399 122.431 122.820 0.018 0.000 2.549 284 A HA 0.403 4.723 4.320 -0.000 0.000 0.291 284 A C -1.408 176.174 177.584 -0.003 0.000 1.034 284 A CA -0.768 51.269 52.037 -0.000 0.000 0.655 284 A CB 0.264 19.265 19.000 0.001 0.000 1.299 284 A HN -0.005 nan 8.150 nan 0.000 0.427 285 I N 2.899 123.432 120.570 -0.062 0.000 2.347 285 I HA 0.232 4.402 4.170 -0.000 0.000 0.294 285 I C 1.371 177.457 176.117 -0.051 0.000 1.090 285 I CA 0.074 61.303 61.300 -0.119 0.000 1.314 285 I CB 0.884 38.675 38.000 -0.349 0.000 1.423 285 I HN 0.809 nan 8.210 nan 0.000 0.503 286 T N 3.709 118.290 114.554 0.044 0.000 2.748 286 T HA 0.159 4.509 4.350 -0.000 0.000 0.304 286 T C -1.782 172.972 174.700 0.090 0.000 1.041 286 T CA -1.294 60.859 62.100 0.089 0.000 1.033 286 T CB 0.999 69.968 68.868 0.168 0.000 0.995 286 T HN 0.280 nan 8.240 nan 0.000 0.536 287 P HA -0.048 nan 4.420 nan 0.000 0.217 287 P C 1.181 178.567 177.300 0.142 0.000 1.150 287 P CA 0.764 63.917 63.100 0.088 0.000 0.832 287 P CB -0.203 31.545 31.700 0.079 0.000 0.787 288 Y N 1.294 121.662 120.300 0.113 0.000 2.145 288 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 288 Y C 2.015 178.099 175.900 0.307 0.000 1.145 288 Y CA 1.722 59.935 58.100 0.188 0.000 1.148 288 Y CB -0.736 37.845 38.460 0.202 0.000 0.981 288 Y HN -0.031 nan 8.280 nan 0.000 0.507 289 E N -0.160 120.186 120.200 0.243 0.000 2.110 289 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 289 E C 2.140 178.922 176.600 0.303 0.000 0.988 289 E CA 1.405 57.961 56.400 0.261 0.000 0.804 289 E CB -0.155 29.703 29.700 0.264 0.000 0.745 289 E HN 0.649 nan 8.360 nan 0.000 0.458 290 Q N 0.171 120.038 119.800 0.111 0.000 2.291 290 Q HA -0.125 4.215 4.340 -0.000 0.000 0.205 290 Q C 2.186 178.231 176.000 0.075 0.000 0.970 290 Q CA 0.660 56.504 55.803 0.068 0.000 0.876 290 Q CB -0.028 28.689 28.738 -0.035 0.000 0.935 290 Q HN 0.348 nan 8.270 nan 0.000 0.455 291 L N -0.660 120.538 121.223 -0.041 0.000 2.017 291 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 291 L C 2.013 178.696 176.870 -0.311 0.000 1.073 291 L CA 1.324 56.013 54.840 -0.252 0.000 0.745 291 L CB -0.492 41.266 42.059 -0.500 0.000 0.894 291 L HN 0.175 nan 8.230 nan 0.000 0.432 292 F N -1.097 118.764 119.950 -0.149 0.000 2.186 292 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 292 F C 2.210 178.002 175.800 -0.012 0.000 1.090 292 F CA 1.148 59.073 58.000 -0.125 0.000 1.307 292 F CB -0.691 38.228 39.000 -0.135 0.000 1.019 292 F HN -0.118 nan 8.300 nan 0.000 0.489 293 F N 0.449 120.452 119.950 0.088 0.000 2.171 293 F HA -0.132 4.395 4.527 -0.000 0.000 0.300 293 F C 2.411 178.215 175.800 0.007 0.000 1.090 293 F CA 1.345 59.375 58.000 0.051 0.000 1.293 293 F CB -0.586 38.437 39.000 0.038 0.000 1.013 293 F HN -0.183 nan 8.300 nan 0.000 0.486 294 R N -0.409 120.179 120.500 0.148 0.000 2.090 294 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 294 R C 2.401 178.704 176.300 0.006 0.000 1.110 294 R CA 0.990 57.117 56.100 0.046 0.000 0.973 294 R CB -0.704 29.590 30.300 -0.009 0.000 0.869 294 R HN 0.263 nan 8.270 nan 0.000 0.440 295 A N 1.524 124.333 122.820 -0.018 0.000 1.877 295 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 295 A C 2.402 180.044 177.584 0.097 0.000 1.186 295 A CA 1.684 53.740 52.037 0.031 0.000 0.620 295 A CB -0.673 18.300 19.000 -0.046 0.000 0.822 295 A HN 0.365 nan 8.150 nan 0.000 0.443 296 A N -0.075 122.771 122.820 0.042 0.000 1.908 296 A HA 0.090 4.410 4.320 -0.000 0.000 0.218 296 A C 2.522 180.128 177.584 0.037 0.000 1.181 296 A CA 2.369 54.422 52.037 0.026 0.000 0.627 296 A CB -1.107 17.867 19.000 -0.043 0.000 0.818 296 A HN 1.135 nan 8.150 nan 0.000 0.445 297 A N -0.686 122.155 122.820 0.034 0.000 1.908 297 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 297 A C 2.277 179.885 177.584 0.041 0.000 1.181 297 A CA 1.739 53.797 52.037 0.034 0.000 0.627 297 A CB -0.505 18.520 19.000 0.041 0.000 0.818 297 A HN 0.540 nan 8.150 nan 0.000 0.445 298 R N -0.567 119.962 120.500 0.048 0.000 2.073 298 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 298 R C 2.054 178.452 176.300 0.164 0.000 1.134 298 R CA 1.762 57.892 56.100 0.050 0.000 0.952 298 R CB -0.426 29.834 30.300 -0.067 0.000 0.850 298 R HN 0.353 nan 8.270 nan 0.000 0.433 299 V N 1.138 121.190 119.914 0.230 0.000 2.343 299 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 299 V C 2.537 178.679 176.094 0.079 0.000 1.051 299 V CA 1.656 64.054 62.300 0.164 0.000 1.036 299 V CB -0.530 31.329 31.823 0.061 0.000 0.654 299 V HN 0.416 nan 8.190 nan 0.000 0.451 300 Q N 0.487 120.320 119.800 0.055 0.000 2.084 300 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 300 Q C 2.431 178.451 176.000 0.034 0.000 0.978 300 Q CA 1.822 57.643 55.803 0.030 0.000 0.844 300 Q CB -0.170 28.579 28.738 0.018 0.000 0.898 300 Q HN 0.581 nan 8.270 nan 0.000 0.426 301 R N -0.020 120.504 120.500 0.041 0.000 2.115 301 R HA -0.085 4.255 4.340 -0.000 0.000 0.230 301 R C 2.246 178.571 176.300 0.042 0.000 1.111 301 R CA 1.343 57.464 56.100 0.035 0.000 0.976 301 R CB -0.006 30.310 30.300 0.026 0.000 0.870 301 R HN 0.353 nan 8.270 nan 0.000 0.445 302 E N -0.817 119.418 120.200 0.060 0.000 2.112 302 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 302 E C 1.520 178.148 176.600 0.047 0.000 0.979 302 E CA 1.631 58.070 56.400 0.064 0.000 0.814 302 E CB 0.303 30.068 29.700 0.109 0.000 0.762 302 E HN 0.410 nan 8.360 nan 0.000 0.460 303 T N -4.526 110.049 114.554 0.035 0.000 2.975 303 T HA 0.285 4.635 4.350 -0.000 0.000 0.257 303 T C 1.469 176.167 174.700 -0.004 0.000 1.003 303 T CA 0.453 62.560 62.100 0.012 0.000 0.932 303 T CB 1.020 69.886 68.868 -0.004 0.000 1.087 303 T HN 0.220 nan 8.240 nan 0.000 0.512 304 G N 1.257 110.063 108.800 0.010 0.000 2.168 304 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 304 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 304 G C 0.278 175.161 174.900 -0.028 0.000 0.977 304 G CA 0.195 45.299 45.100 0.007 0.000 0.659 304 G HN 1.019 nan 8.290 nan 0.000 0.533 305 V N 1.640 121.535 119.914 -0.031 0.000 2.788 305 V HA 0.437 4.557 4.120 -0.000 0.000 0.307 305 V C -1.182 174.906 176.094 -0.010 0.000 1.069 305 V CA -0.778 61.504 62.300 -0.030 0.000 1.173 305 V CB 0.930 32.744 31.823 -0.016 0.000 0.925 305 V HN 0.181 nan 8.190 nan 0.000 0.492 306 P HA 0.366 nan 4.420 nan 0.000 0.272 306 P C -0.846 176.470 177.300 0.027 0.000 1.230 306 P CA 0.032 63.133 63.100 0.001 0.000 0.788 306 P CB 0.516 32.227 31.700 0.018 0.000 0.949 307 I N 2.514 123.086 120.570 0.002 0.000 2.465 307 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 307 I C 0.066 176.196 176.117 0.021 0.000 1.014 307 I CA -0.839 60.459 61.300 -0.002 0.000 1.093 307 I CB 1.205 39.178 38.000 -0.045 0.000 1.267 307 I HN 0.227 nan 8.210 nan 0.000 0.431 308 I N 2.745 123.344 120.570 0.048 0.000 2.646 308 I HA 0.792 4.962 4.170 -0.000 0.000 0.299 308 I C -0.292 175.856 176.117 0.052 0.000 1.036 308 I CA -0.345 61.006 61.300 0.085 0.000 1.074 308 I CB 2.285 40.378 38.000 0.156 0.000 1.258 308 I HN 0.551 nan 8.210 nan 0.000 0.430 309 T N 0.164 114.754 114.554 0.059 0.000 2.887 309 T HA 0.513 4.863 4.350 -0.000 0.000 0.292 309 T C -1.064 173.658 174.700 0.038 0.000 1.087 309 T CA -0.618 61.519 62.100 0.062 0.000 1.009 309 T CB 1.651 70.546 68.868 0.047 0.000 1.203 309 T HN 0.939 nan 8.240 nan 0.000 0.518 310 H N 0.064 119.109 119.070 -0.041 0.000 2.495 310 H HA 0.664 5.220 4.556 -0.000 0.000 0.348 310 H C -0.436 174.863 175.328 -0.048 0.000 1.113 310 H CA -0.479 55.440 56.048 -0.216 0.000 1.195 310 H CB 1.670 31.557 29.762 0.208 0.000 1.521 310 H HN 0.982 nan 8.280 nan 0.000 0.509 311 T N 2.028 116.411 114.554 -0.284 0.000 2.885 311 T HA 0.272 4.622 4.350 -0.000 0.000 0.285 311 T C -0.265 174.193 174.700 -0.402 0.000 1.019 311 T CA -1.136 60.878 62.100 -0.144 0.000 1.010 311 T CB 1.906 70.748 68.868 -0.044 0.000 1.022 311 T HN 0.596 nan 8.240 nan 0.000 0.466 312 Q N 0.989 120.618 119.800 -0.284 0.000 2.257 312 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 312 Q C -0.212 175.663 176.000 -0.210 0.000 0.920 312 Q CA 0.035 55.638 55.803 -0.333 0.000 0.927 312 Q CB 0.512 29.052 28.738 -0.330 0.000 1.229 312 Q HN 0.824 nan 8.270 nan 0.000 0.433 313 E N 3.148 123.226 120.200 -0.203 0.000 2.165 313 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 313 E C 0.227 176.717 176.600 -0.184 0.000 1.335 313 E CA 0.607 56.909 56.400 -0.163 0.000 0.708 313 E CB -1.725 27.905 29.700 -0.117 0.000 1.105 313 E HN 1.074 nan 8.360 nan 0.000 0.346 314 G N 0.315 108.987 108.800 -0.213 0.000 2.283 314 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.280 314 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.280 314 G C 0.017 174.668 174.900 -0.416 0.000 1.029 314 G CA 1.035 45.940 45.100 -0.326 0.000 0.840 314 G HN 0.414 nan 8.290 nan 0.000 0.505 315 Q N -1.993 117.714 119.800 -0.155 0.000 2.495 315 Q HA 0.593 4.933 4.340 -0.000 0.000 0.287 315 Q C 0.543 176.619 176.000 0.127 0.000 1.078 315 Q CA -0.936 54.864 55.803 -0.004 0.000 0.793 315 Q CB 1.491 30.202 28.738 -0.044 0.000 1.459 315 Q HN 0.158 nan 8.270 nan 0.000 0.422 316 Q N -1.359 118.542 119.800 0.170 0.000 2.342 316 Q HA -0.192 4.148 4.340 -0.000 0.000 0.196 316 Q C 0.838 176.847 176.000 0.015 0.000 0.629 316 Q CA 1.171 57.014 55.803 0.066 0.000 1.365 316 Q CB -2.221 26.531 28.738 0.023 0.000 1.406 316 Q HN 1.054 nan 8.270 nan 0.000 0.840 317 G N 1.459 110.269 108.800 0.018 0.000 2.480 317 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 317 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 317 G C -0.993 173.758 174.900 -0.250 0.000 1.200 317 G CA 1.398 46.393 45.100 -0.174 0.000 0.782 317 G HN 0.399 nan 8.290 nan 0.000 0.554 318 P HA -0.073 nan 4.420 nan 0.000 0.215 318 P C 1.793 178.955 177.300 -0.230 0.000 1.153 318 P CA 1.347 64.306 63.100 -0.235 0.000 0.853 318 P CB -0.016 31.581 31.700 -0.172 0.000 0.788 319 Q N -0.630 119.081 119.800 -0.148 0.000 2.170 319 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 319 Q C 2.263 178.173 176.000 -0.149 0.000 0.976 319 Q CA 1.527 57.250 55.803 -0.133 0.000 0.858 319 Q CB -0.755 27.927 28.738 -0.093 0.000 0.907 319 Q HN 0.426 nan 8.270 nan 0.000 0.433 320 Q N -0.753 118.986 119.800 -0.102 0.000 2.083 320 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 320 Q C 2.063 178.060 176.000 -0.006 0.000 0.969 320 Q CA 1.113 56.929 55.803 0.022 0.000 0.838 320 Q CB -0.138 28.704 28.738 0.173 0.000 0.900 320 Q HN 0.421 nan 8.270 nan 0.000 0.436 321 A N 1.282 124.004 122.820 -0.163 0.000 1.898 321 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 321 A C 1.921 179.272 177.584 -0.388 0.000 1.181 321 A CA 1.421 53.307 52.037 -0.252 0.000 0.620 321 A CB -0.430 18.372 19.000 -0.330 0.000 0.819 321 A HN 0.370 nan 8.150 nan 0.000 0.442 322 E N -0.573 119.277 120.200 -0.583 0.000 2.051 322 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 322 E C 1.948 178.476 176.600 -0.120 0.000 0.991 322 E CA 1.384 57.566 56.400 -0.364 0.000 0.799 322 E CB -0.185 29.378 29.700 -0.229 0.000 0.748 322 E HN 0.440 nan 8.360 nan 0.000 0.449 323 L N 1.122 122.288 121.223 -0.095 0.000 2.017 323 L HA -0.175 4.164 4.340 -0.000 0.000 0.208 323 L C 2.159 179.055 176.870 0.043 0.000 1.073 323 L CA 1.608 56.430 54.840 -0.029 0.000 0.745 323 L CB -0.645 41.370 42.059 -0.074 0.000 0.894 323 L HN 0.212 nan 8.230 nan 0.000 0.432 324 L N -0.732 120.544 121.223 0.090 0.000 2.017 324 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 324 L C 2.549 179.448 176.870 0.049 0.000 1.073 324 L CA 1.985 56.888 54.840 0.105 0.000 0.745 324 L CB -1.227 40.893 42.059 0.101 0.000 0.894 324 L HN 0.525 nan 8.230 nan 0.000 0.432 325 T N -3.429 111.140 114.554 0.025 0.000 2.821 325 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 325 T C 2.019 176.740 174.700 0.035 0.000 1.046 325 T CA 1.200 63.322 62.100 0.035 0.000 1.139 325 T CB -0.573 68.332 68.868 0.060 0.000 0.871 325 T HN 0.442 nan 8.240 nan 0.000 0.454 326 S N 1.892 117.609 115.700 0.028 0.000 2.423 326 S HA 0.085 4.555 4.470 -0.000 0.000 0.231 326 S C 1.842 176.453 174.600 0.019 0.000 1.014 326 S CA 0.532 58.746 58.200 0.023 0.000 0.965 326 S CB -0.905 62.303 63.200 0.015 0.000 0.785 326 S HN 0.557 nan 8.310 nan 0.000 0.495 327 L N 1.056 122.294 121.223 0.025 0.000 2.612 327 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 327 L C 1.786 178.667 176.870 0.018 0.000 1.140 327 L CA 0.334 55.187 54.840 0.021 0.000 0.896 327 L CB -0.531 41.550 42.059 0.037 0.000 1.065 327 L HN 0.602 nan 8.230 nan 0.000 0.447 328 G N -0.119 108.693 108.800 0.021 0.000 2.157 328 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 328 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 328 G C 0.372 175.285 174.900 0.022 0.000 0.982 328 G CA -0.063 45.048 45.100 0.018 0.000 0.650 328 G HN 0.479 nan 8.290 nan 0.000 0.527 329 A N 0.095 122.931 122.820 0.026 0.000 2.425 329 A HA 0.518 4.838 4.320 -0.000 0.000 0.249 329 A C 0.399 177.996 177.584 0.022 0.000 1.084 329 A CA 0.473 52.524 52.037 0.023 0.000 0.781 329 A CB 0.434 19.448 19.000 0.023 0.000 1.019 329 A HN 0.448 nan 8.150 nan 0.000 0.490 330 D N 3.150 123.561 120.400 0.017 0.000 2.346 330 D HA 0.157 4.797 4.640 -0.000 0.000 0.260 330 D C -1.111 175.196 176.300 0.012 0.000 1.252 330 D CA -1.829 52.181 54.000 0.017 0.000 0.895 330 D CB 0.954 41.764 40.800 0.017 0.000 1.097 330 D HN 0.225 nan 8.370 nan 0.000 0.489 331 P HA -0.190 nan 4.420 nan 0.000 0.217 331 P C 0.839 178.143 177.300 0.006 0.000 1.148 331 P CA 0.946 64.060 63.100 0.023 0.000 0.828 331 P CB 0.122 31.848 31.700 0.043 0.000 0.783 332 A N -0.617 122.204 122.820 0.002 0.000 2.239 332 A HA -0.024 4.296 4.320 -0.000 0.000 0.209 332 A C 1.844 179.402 177.584 -0.043 0.000 1.171 332 A CA 0.721 52.750 52.037 -0.013 0.000 0.768 332 A CB -0.532 18.466 19.000 -0.004 0.000 0.790 332 A HN 0.007 nan 8.150 nan 0.000 0.478 333 R N -0.814 119.660 120.500 -0.042 0.000 2.596 333 R HA 0.433 4.773 4.340 -0.000 0.000 0.369 333 R C -0.826 175.426 176.300 -0.080 0.000 1.042 333 R CA 0.093 56.148 56.100 -0.075 0.000 1.120 333 R CB 0.038 30.315 30.300 -0.039 0.000 1.353 333 R HN 0.426 nan 8.270 nan 0.000 0.564 334 I N 1.023 121.557 120.570 -0.060 0.000 2.465 334 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 334 I C -0.352 175.744 176.117 -0.036 0.000 1.014 334 I CA -0.593 60.683 61.300 -0.040 0.000 1.093 334 I CB 2.242 40.234 38.000 -0.014 0.000 1.267 334 I HN -0.188 nan 8.210 nan 0.000 0.431 335 M N 7.313 126.902 119.600 -0.018 0.000 2.093 335 M HA 0.478 4.958 4.480 -0.000 0.000 0.297 335 M C -1.393 174.925 176.300 0.030 0.000 0.938 335 M CA -0.724 54.584 55.300 0.014 0.000 0.920 335 M CB 0.976 33.603 32.600 0.045 0.000 1.517 335 M HN 0.332 nan 8.290 nan 0.000 0.427 336 I N 4.389 124.970 120.570 0.018 0.000 2.379 336 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 336 I C 0.967 177.080 176.117 -0.006 0.000 1.063 336 I CA 0.129 61.431 61.300 0.004 0.000 1.351 336 I CB 0.095 38.083 38.000 -0.021 0.000 1.410 336 I HN 0.770 nan 8.210 nan 0.000 0.505 337 G N 4.455 113.229 108.800 -0.044 0.000 2.522 337 G HA2 0.349 4.309 3.960 -0.000 0.000 0.304 337 G HA3 0.349 4.309 3.960 -0.000 0.000 0.304 337 G C 0.153 174.956 174.900 -0.161 0.000 1.210 337 G CA -0.278 44.751 45.100 -0.119 0.000 0.960 337 G HN 0.784 nan 8.290 nan 0.000 0.497 338 H N -1.137 117.864 119.070 -0.115 0.000 2.822 338 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 338 H C 1.788 176.990 175.328 -0.210 0.000 1.151 338 H CA 0.809 56.745 56.048 -0.188 0.000 1.151 338 H CB -1.363 28.247 29.762 -0.254 0.000 1.343 338 H HN 0.327 nan 8.280 nan 0.000 0.382 339 M N 0.378 119.899 119.600 -0.132 0.000 2.460 339 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 339 M C 1.658 177.715 176.300 -0.405 0.000 1.071 339 M CA 1.445 56.609 55.300 -0.227 0.000 1.096 339 M CB -0.407 32.062 32.600 -0.218 0.000 1.408 339 M HN 0.354 nan 8.290 nan 0.000 0.463 340 D N -0.772 119.283 120.400 -0.574 0.000 2.350 340 D HA -0.075 4.565 4.640 -0.000 0.000 0.216 340 D C 1.762 177.958 176.300 -0.172 0.000 0.968 340 D CA 1.084 54.799 54.000 -0.476 0.000 0.894 340 D CB -1.111 39.595 40.800 -0.157 0.000 0.909 340 D HN 0.358 nan 8.370 nan 0.000 0.520 341 G N -0.179 108.519 108.800 -0.170 0.000 2.559 341 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 341 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 341 G C 0.461 175.259 174.900 -0.170 0.000 1.126 341 G CA -0.080 44.925 45.100 -0.158 0.000 0.778 341 G HN 0.424 nan 8.290 nan 0.000 0.543 342 N N -0.841 117.760 118.700 -0.164 0.000 2.342 342 N HA 0.376 5.116 4.740 -0.000 0.000 0.293 342 N C 0.777 176.338 175.510 0.086 0.000 1.026 342 N CA -0.232 52.697 53.050 -0.201 0.000 0.857 342 N CB 1.344 39.446 38.487 -0.641 0.000 1.256 342 N HN -0.075 nan 8.380 nan 0.000 0.484 343 T N -1.254 113.324 114.554 0.040 0.000 3.176 343 T HA 0.126 4.476 4.350 -0.000 0.000 0.263 343 T C -0.123 174.639 174.700 0.105 0.000 1.021 343 T CA -0.364 61.788 62.100 0.087 0.000 0.905 343 T CB -0.189 68.698 68.868 0.032 0.000 1.057 343 T HN 0.365 nan 8.240 nan 0.000 0.558 344 D N 2.716 123.203 120.400 0.146 0.000 2.412 344 D HA 0.296 4.936 4.640 -0.000 0.000 0.224 344 D C -1.433 175.059 176.300 0.320 0.000 1.093 344 D CA -2.695 51.397 54.000 0.154 0.000 0.850 344 D CB 2.047 42.902 40.800 0.092 0.000 1.046 344 D HN -0.018 nan 8.370 nan 0.000 0.507 345 P HA -0.114 nan 4.420 nan 0.000 0.228 345 P C 0.995 178.464 177.300 0.281 0.000 1.151 345 P CA 0.519 63.796 63.100 0.295 0.000 0.770 345 P CB 0.256 32.022 31.700 0.110 0.000 0.786 346 A N -0.422 122.525 122.820 0.212 0.000 1.933 346 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 346 A C 2.304 179.980 177.584 0.152 0.000 1.175 346 A CA 1.287 53.414 52.037 0.151 0.000 0.628 346 A CB -1.829 17.242 19.000 0.118 0.000 0.814 346 A HN 0.182 nan 8.150 nan 0.000 0.444 347 Y N 0.339 120.663 120.300 0.039 0.000 2.181 347 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 347 Y C 2.515 178.315 175.900 -0.166 0.000 1.146 347 Y CA 2.190 60.245 58.100 -0.075 0.000 1.164 347 Y CB -0.350 38.029 38.460 -0.134 0.000 0.982 347 Y HN 0.508 nan 8.280 nan 0.000 0.515 348 H N -0.241 118.885 119.070 0.093 0.000 2.353 348 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 348 H C 2.316 177.543 175.328 -0.168 0.000 1.090 348 H CA 1.691 57.715 56.048 -0.039 0.000 1.327 348 H CB -0.134 29.661 29.762 0.055 0.000 1.383 348 H HN 0.369 nan 8.280 nan 0.000 0.508 349 R N 0.689 121.178 120.500 -0.018 0.000 2.092 349 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 349 R C 2.391 178.649 176.300 -0.071 0.000 1.119 349 R CA 0.983 57.023 56.100 -0.099 0.000 0.970 349 R CB -0.081 30.244 30.300 0.041 0.000 0.864 349 R HN 0.459 nan 8.270 nan 0.000 0.440 350 E N 0.079 120.238 120.200 -0.068 0.000 2.110 350 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 350 E C 1.245 177.806 176.600 -0.065 0.000 0.988 350 E CA 1.562 57.920 56.400 -0.070 0.000 0.804 350 E CB 0.165 29.821 29.700 -0.074 0.000 0.745 350 E HN 0.222 nan 8.360 nan 0.000 0.458 351 T N 1.331 115.791 114.554 -0.157 0.000 2.777 351 T HA -0.080 4.270 4.350 -0.000 0.000 0.266 351 T C 1.873 176.591 174.700 0.031 0.000 1.040 351 T CA 0.874 62.922 62.100 -0.086 0.000 1.141 351 T CB -0.143 68.559 68.868 -0.275 0.000 0.868 351 T HN 0.158 nan 8.240 nan 0.000 0.444 352 L N 0.697 121.880 121.223 -0.065 0.000 2.265 352 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 352 L C 2.813 179.692 176.870 0.014 0.000 1.117 352 L CA 0.869 55.680 54.840 -0.048 0.000 0.782 352 L CB -0.424 41.496 42.059 -0.231 0.000 0.914 352 L HN 0.119 nan 8.230 nan 0.000 0.441 353 R N -0.563 119.914 120.500 -0.038 0.000 2.127 353 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 353 R C 1.799 177.993 176.300 -0.177 0.000 1.134 353 R CA 1.044 57.076 56.100 -0.114 0.000 0.975 353 R CB -0.811 29.356 30.300 -0.222 0.000 0.865 353 R HN 0.569 nan 8.270 nan 0.000 0.447 354 H N -0.292 118.772 119.070 -0.010 0.000 2.567 354 H HA 0.018 4.574 4.556 -0.000 0.000 0.276 354 H C 1.313 176.644 175.328 0.004 0.000 1.016 354 H CA 0.988 57.032 56.048 -0.006 0.000 1.186 354 H CB 0.109 29.860 29.762 -0.019 0.000 1.351 354 H HN 0.484 nan 8.280 nan 0.000 0.605 355 G N 0.930 109.780 108.800 0.084 0.000 2.162 355 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 355 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 355 G C 0.701 175.640 174.900 0.064 0.000 0.976 355 G CA 0.558 45.699 45.100 0.069 0.000 0.655 355 G HN 0.454 nan 8.290 nan 0.000 0.533 356 V N -1.860 118.097 119.914 0.072 0.000 3.214 356 V HA 0.860 4.979 4.120 -0.000 0.000 0.306 356 V C 0.765 176.880 176.094 0.034 0.000 1.078 356 V CA -0.025 62.300 62.300 0.041 0.000 1.077 356 V CB 1.488 33.329 31.823 0.032 0.000 1.121 356 V HN 0.429 nan 8.190 nan 0.000 0.468 357 S N 1.838 117.550 115.700 0.020 0.000 2.654 357 S HA 0.786 5.256 4.470 -0.000 0.000 0.283 357 S C -0.151 174.476 174.600 0.044 0.000 1.180 357 S CA -0.411 57.809 58.200 0.034 0.000 1.021 357 S CB 1.108 64.318 63.200 0.015 0.000 1.018 357 S HN 0.945 nan 8.310 nan 0.000 0.532 358 I N -1.170 119.449 120.570 0.082 0.000 2.785 358 I HA 0.959 5.129 4.170 -0.000 0.000 0.302 358 I C -0.718 175.500 176.117 0.168 0.000 1.069 358 I CA -1.327 60.030 61.300 0.096 0.000 1.045 358 I CB 1.992 40.049 38.000 0.095 0.000 1.236 358 I HN 0.581 nan 8.210 nan 0.000 0.429 359 A N 4.016 126.916 122.820 0.134 0.000 2.343 359 A HA 0.750 5.070 4.320 -0.000 0.000 0.316 359 A C -1.355 176.314 177.584 0.141 0.000 1.104 359 A CA -0.355 51.799 52.037 0.194 0.000 0.768 359 A CB 0.717 19.812 19.000 0.158 0.000 1.213 359 A HN 0.588 nan 8.150 nan 0.000 0.456 360 F N 2.608 122.597 119.950 0.065 0.000 2.451 360 F HA 0.221 4.748 4.527 -0.000 0.000 0.356 360 F C 0.473 176.290 175.800 0.030 0.000 1.178 360 F CA -0.578 57.454 58.000 0.053 0.000 1.210 360 F CB 0.948 39.962 39.000 0.023 0.000 1.504 360 F HN 0.664 nan 8.300 nan 0.000 0.598 361 D N 0.029 120.492 120.400 0.105 0.000 2.462 361 D HA 0.080 4.720 4.640 -0.000 0.000 0.221 361 D C 0.627 176.956 176.300 0.049 0.000 1.173 361 D CA -0.084 53.960 54.000 0.074 0.000 0.831 361 D CB -0.024 40.800 40.800 0.039 0.000 1.001 361 D HN 0.373 nan 8.370 nan 0.000 0.499 362 R N 0.537 121.062 120.500 0.042 0.000 2.776 362 R HA 0.360 4.700 4.340 -0.000 0.000 0.391 362 R C -0.240 176.115 176.300 0.092 0.000 1.116 362 R CA -0.525 55.604 56.100 0.048 0.000 1.056 362 R CB 0.565 30.784 30.300 -0.135 0.000 1.369 362 R HN 0.116 nan 8.270 nan 0.000 0.590 363 I N 0.753 121.410 120.570 0.144 0.000 2.587 363 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 363 I C 1.303 177.660 176.117 0.401 0.000 1.134 363 I CA 1.139 62.551 61.300 0.187 0.000 1.410 363 I CB 0.864 38.901 38.000 0.062 0.000 1.392 363 I HN 0.650 nan 8.210 nan 0.000 0.545 364 G N 5.161 114.161 108.800 0.334 0.000 2.352 364 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.204 364 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.204 364 G C -0.217 174.709 174.900 0.043 0.000 1.004 364 G CA -0.616 44.614 45.100 0.217 0.000 0.648 364 G HN 0.450 nan 8.290 nan 0.000 0.491 365 L N 2.681 123.822 121.223 -0.136 0.000 2.282 365 L HA 0.675 5.015 4.340 -0.000 0.000 0.287 365 L C 0.048 176.778 176.870 -0.235 0.000 1.075 365 L CA -0.411 54.160 54.840 -0.447 0.000 0.839 365 L CB 0.563 42.057 42.059 -0.941 0.000 1.219 365 L HN 0.355 nan 8.230 nan 0.000 0.434 366 Q N 4.007 123.719 119.800 -0.146 0.000 2.333 366 Q HA 0.597 4.937 4.340 -0.000 0.000 0.268 366 Q C 0.887 176.840 176.000 -0.078 0.000 1.007 366 Q CA -0.243 55.510 55.803 -0.084 0.000 0.810 366 Q CB 1.742 30.462 28.738 -0.030 0.000 1.264 366 Q HN 0.885 nan 8.270 nan 0.000 0.452 367 G N 2.341 111.096 108.800 -0.075 0.000 2.212 367 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 367 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 367 G C 0.155 175.012 174.900 -0.073 0.000 0.978 367 G CA 0.449 45.513 45.100 -0.060 0.000 0.632 367 G HN 0.542 nan 8.290 nan 0.000 0.537 368 M N 1.539 121.073 119.600 -0.110 0.000 2.455 368 M HA 0.608 5.088 4.480 -0.000 0.000 0.331 368 M C 0.562 176.799 176.300 -0.106 0.000 1.481 368 M CA -0.491 54.740 55.300 -0.115 0.000 1.362 368 M CB -0.374 32.113 32.600 -0.189 0.000 1.564 368 M HN 0.624 nan 8.290 nan 0.000 0.458 369 L N 5.295 126.478 121.223 -0.067 0.000 3.468 369 L HA -0.151 4.189 4.340 -0.000 0.000 0.537 369 L C 1.046 177.877 176.870 -0.066 0.000 1.321 369 L CA 1.417 56.225 54.840 -0.053 0.000 0.899 369 L CB -2.752 39.284 42.059 -0.040 0.000 1.635 369 L HN 1.083 nan 8.230 nan 0.000 0.856 370 G N -1.182 107.581 108.800 -0.062 0.000 2.220 370 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.269 370 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.269 370 G C 0.720 175.570 174.900 -0.084 0.000 0.977 370 G CA 0.964 46.024 45.100 -0.067 0.000 0.634 370 G HN 0.724 nan 8.290 nan 0.000 0.539 371 T N 3.377 117.869 114.554 -0.103 0.000 2.946 371 T HA 0.433 4.783 4.350 -0.000 0.000 0.311 371 T C -0.945 173.701 174.700 -0.090 0.000 1.063 371 T CA 0.012 62.038 62.100 -0.123 0.000 1.139 371 T CB 1.169 69.936 68.868 -0.169 0.000 0.994 371 T HN 0.334 nan 8.240 nan 0.000 0.547 372 P HA 0.246 nan 4.420 nan 0.000 0.289 372 P C -0.310 176.974 177.300 -0.026 0.000 1.299 372 P CA -0.484 62.591 63.100 -0.041 0.000 0.766 372 P CB 0.319 32.004 31.700 -0.025 0.000 1.226 373 T N -3.280 111.271 114.554 -0.005 0.000 2.902 373 T HA 0.210 4.560 4.350 -0.000 0.000 0.280 373 T C 0.868 175.591 174.700 0.038 0.000 0.992 373 T CA -0.398 61.709 62.100 0.011 0.000 1.015 373 T CB 0.138 69.015 68.868 0.015 0.000 1.044 373 T HN 0.173 nan 8.240 nan 0.000 0.520 374 D N 0.754 121.191 120.400 0.061 0.000 2.178 374 D HA 0.011 4.651 4.640 -0.000 0.000 0.202 374 D C 2.273 178.613 176.300 0.067 0.000 0.974 374 D CA 1.395 55.451 54.000 0.092 0.000 0.841 374 D CB -0.621 40.270 40.800 0.151 0.000 0.953 374 D HN 0.744 nan 8.370 nan 0.000 0.478 375 A N 0.686 123.537 122.820 0.051 0.000 1.972 375 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 375 A C 2.061 179.664 177.584 0.031 0.000 1.169 375 A CA 1.336 53.394 52.037 0.036 0.000 0.635 375 A CB -0.373 18.645 19.000 0.029 0.000 0.810 375 A HN 0.186 nan 8.150 nan 0.000 0.446 376 E N -0.604 119.618 120.200 0.036 0.000 2.072 376 E HA -0.115 4.235 4.350 -0.000 0.000 0.190 376 E C 2.346 178.984 176.600 0.063 0.000 0.982 376 E CA 0.794 57.217 56.400 0.038 0.000 0.803 376 E CB -0.095 29.622 29.700 0.029 0.000 0.755 376 E HN 0.538 nan 8.360 nan 0.000 0.453 377 R N 0.419 120.975 120.500 0.093 0.000 2.081 377 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 377 R C 2.404 178.749 176.300 0.074 0.000 1.131 377 R CA 0.988 57.195 56.100 0.178 0.000 0.960 377 R CB -0.316 30.118 30.300 0.223 0.000 0.856 377 R HN 0.186 nan 8.270 nan 0.000 0.436 378 L N 0.133 121.366 121.223 0.017 0.000 2.141 378 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 378 L C 2.649 179.490 176.870 -0.049 0.000 1.094 378 L CA 0.832 55.644 54.840 -0.046 0.000 0.763 378 L CB -0.429 41.613 42.059 -0.028 0.000 0.908 378 L HN 0.216 nan 8.230 nan 0.000 0.437 379 S N -0.095 115.597 115.700 -0.014 0.000 2.356 379 S HA -0.156 4.314 4.470 -0.000 0.000 0.223 379 S C 1.963 176.547 174.600 -0.027 0.000 1.032 379 S CA 1.522 59.714 58.200 -0.012 0.000 1.005 379 S CB -0.106 63.097 63.200 0.006 0.000 0.867 379 S HN 0.180 nan 8.310 nan 0.000 0.449 380 V N 2.003 121.905 119.914 -0.021 0.000 2.307 380 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 380 V C 2.457 178.466 176.094 -0.140 0.000 1.045 380 V CA 1.651 63.919 62.300 -0.053 0.000 1.024 380 V CB -0.647 31.157 31.823 -0.033 0.000 0.651 380 V HN 0.486 nan 8.190 nan 0.000 0.449 381 L N 0.646 121.705 121.223 -0.273 0.000 2.042 381 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 381 L C 2.801 179.531 176.870 -0.233 0.000 1.076 381 L CA 2.491 57.046 54.840 -0.476 0.000 0.749 381 L CB -0.700 40.981 42.059 -0.630 0.000 0.893 381 L HN 0.659 nan 8.230 nan 0.000 0.432 382 T N -5.334 109.134 114.554 -0.144 0.000 2.821 382 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 382 T C 1.743 176.416 174.700 -0.044 0.000 1.046 382 T CA 1.519 63.570 62.100 -0.083 0.000 1.139 382 T CB -0.596 68.238 68.868 -0.057 0.000 0.871 382 T HN 0.200 nan 8.240 nan 0.000 0.454 383 T N 2.512 117.046 114.554 -0.033 0.000 2.674 383 T HA 0.087 4.437 4.350 -0.000 0.000 0.265 383 T C 1.901 176.631 174.700 0.051 0.000 1.039 383 T CA 1.370 63.475 62.100 0.008 0.000 1.150 383 T CB -0.561 68.315 68.868 0.014 0.000 0.864 383 T HN 0.305 nan 8.240 nan 0.000 0.427 384 L N 0.354 121.606 121.223 0.050 0.000 2.042 384 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 384 L C 2.492 179.478 176.870 0.193 0.000 1.076 384 L CA 1.136 56.088 54.840 0.186 0.000 0.749 384 L CB -0.611 41.499 42.059 0.085 0.000 0.893 384 L HN 0.246 nan 8.230 nan 0.000 0.432 385 L N -0.436 120.815 121.223 0.047 0.000 2.141 385 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 385 L C 2.615 179.490 176.870 0.008 0.000 1.094 385 L CA 1.180 56.033 54.840 0.021 0.000 0.763 385 L CB -0.892 41.148 42.059 -0.033 0.000 0.908 385 L HN 0.298 nan 8.230 nan 0.000 0.437 386 G N -0.518 108.286 108.800 0.007 0.000 2.470 386 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 386 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 386 G C 1.175 176.065 174.900 -0.017 0.000 1.121 386 G CA 0.354 45.451 45.100 -0.005 0.000 0.766 386 G HN 0.455 nan 8.290 nan 0.000 0.553 387 E N -0.311 119.885 120.200 -0.007 0.000 2.419 387 E HA 0.343 4.693 4.350 -0.000 0.000 0.190 387 E C 1.473 177.888 176.600 -0.307 0.000 1.040 387 E CA 0.097 56.436 56.400 -0.102 0.000 0.900 387 E CB 0.234 29.931 29.700 -0.005 0.000 1.054 387 E HN 0.323 nan 8.360 nan 0.000 0.462 388 G N 1.024 109.713 108.800 -0.184 0.000 2.143 388 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.249 388 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.249 388 G C 0.279 175.071 174.900 -0.180 0.000 0.981 388 G CA 0.020 45.001 45.100 -0.199 0.000 0.665 388 G HN 0.367 nan 8.290 nan 0.000 0.528 389 Y N 0.421 120.722 120.300 0.001 0.000 2.462 389 Y HA 0.459 5.009 4.550 -0.000 0.000 0.293 389 Y C 2.582 178.487 175.900 0.007 0.000 1.195 389 Y CA 0.693 58.800 58.100 0.012 0.000 1.276 389 Y CB -0.273 38.206 38.460 0.031 0.000 1.082 389 Y HN 0.401 nan 8.280 nan 0.000 0.514 390 A N 0.094 122.979 122.820 0.109 0.000 1.986 390 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 390 A C 1.640 179.264 177.584 0.066 0.000 1.171 390 A CA 2.258 54.334 52.037 0.064 0.000 0.640 390 A CB -0.617 18.398 19.000 0.025 0.000 0.811 390 A HN 0.454 nan 8.150 nan 0.000 0.451 391 D N -1.379 119.062 120.400 0.069 0.000 2.371 391 D HA -0.027 4.613 4.640 -0.000 0.000 0.221 391 D C 1.541 177.882 176.300 0.070 0.000 0.986 391 D CA 0.571 54.606 54.000 0.058 0.000 0.899 391 D CB 0.154 40.982 40.800 0.046 0.000 0.902 391 D HN 0.236 nan 8.370 nan 0.000 0.530 392 R N -0.189 120.372 120.500 0.101 0.000 2.535 392 R HA 0.271 4.611 4.340 -0.000 0.000 0.323 392 R C -0.362 176.000 176.300 0.103 0.000 0.979 392 R CA -0.136 56.022 56.100 0.096 0.000 1.120 392 R CB 0.751 31.123 30.300 0.120 0.000 1.306 392 R HN 0.186 nan 8.270 nan 0.000 0.540 393 L N 1.863 123.147 121.223 0.103 0.000 2.296 393 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 393 L C -0.623 176.306 176.870 0.099 0.000 1.023 393 L CA -0.774 54.132 54.840 0.110 0.000 0.812 393 L CB 1.299 43.388 42.059 0.050 0.000 1.223 393 L HN -0.228 nan 8.230 nan 0.000 0.421 394 L N 4.231 125.541 121.223 0.146 0.000 2.333 394 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 394 L C -0.712 176.247 176.870 0.148 0.000 1.014 394 L CA -0.254 54.667 54.840 0.135 0.000 0.820 394 L CB 2.277 44.433 42.059 0.162 0.000 1.352 394 L HN 0.378 nan 8.230 nan 0.000 0.421 395 L N 0.657 121.938 121.223 0.095 0.000 2.385 395 L HA 0.816 5.156 4.340 -0.000 0.000 0.273 395 L C -0.317 176.553 176.870 -0.000 0.000 0.990 395 L CA -0.181 54.689 54.840 0.050 0.000 0.821 395 L CB 1.879 43.920 42.059 -0.029 0.000 1.279 395 L HN 0.576 nan 8.230 nan 0.000 0.412 396 S N -0.947 114.737 115.700 -0.027 0.000 2.752 396 S HA 0.502 4.972 4.470 -0.000 0.000 0.284 396 S C -0.132 174.384 174.600 -0.139 0.000 1.189 396 S CA -0.546 57.606 58.200 -0.080 0.000 0.835 396 S CB 1.361 64.627 63.200 0.109 0.000 1.192 396 S HN 0.734 nan 8.310 nan 0.000 0.506 397 H N 0.332 119.512 119.070 0.184 0.000 2.855 397 H HA 0.220 4.776 4.556 -0.000 0.000 0.259 397 H C -0.253 175.291 175.328 0.360 0.000 0.972 397 H CA 0.476 56.683 56.048 0.264 0.000 1.213 397 H CB 0.283 30.196 29.762 0.251 0.000 1.451 397 H HN 0.696 nan 8.280 nan 0.000 0.484 398 D N 2.259 122.893 120.400 0.390 0.000 2.800 398 D HA -0.152 4.488 4.640 -0.000 0.000 0.232 398 D C -0.018 176.543 176.300 0.436 0.000 1.137 398 D CA 0.785 55.029 54.000 0.407 0.000 0.718 398 D CB -1.120 39.855 40.800 0.291 0.000 1.084 398 D HN 0.478 nan 8.370 nan 0.000 0.432 399 S N -0.740 115.064 115.700 0.173 0.000 2.617 399 S HA 0.613 5.083 4.470 -0.000 0.000 0.269 399 S C 0.297 174.701 174.600 -0.327 0.000 1.292 399 S CA -0.791 57.194 58.200 -0.359 0.000 1.010 399 S CB 1.604 64.666 63.200 -0.230 0.000 0.944 399 S HN 0.212 nan 8.310 nan 0.000 0.536 400 I N 2.277 122.450 120.570 -0.663 0.000 2.355 400 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 400 I C -0.009 175.949 176.117 -0.264 0.000 0.999 400 I CA -0.470 60.443 61.300 -0.645 0.000 1.163 400 I CB 1.187 38.317 38.000 -1.450 0.000 1.316 400 I HN 0.773 nan 8.210 nan 0.000 0.454 401 W N 3.293 124.406 121.300 -0.311 0.000 2.518 401 W HA 0.030 4.690 4.660 -0.000 0.000 0.273 401 W C 0.761 177.260 176.519 -0.034 0.000 1.247 401 W CA 0.138 57.396 57.345 -0.145 0.000 1.288 401 W CB -0.696 28.737 29.460 -0.046 0.000 1.107 401 W HN 0.488 nan 8.180 nan 0.000 0.586 402 H N -2.734 116.345 119.070 0.016 0.000 3.240 402 H HA 0.209 4.765 4.556 -0.000 0.000 0.329 402 H C -1.255 174.054 175.328 -0.033 0.000 1.024 402 H CA -1.337 54.736 56.048 0.042 0.000 1.487 402 H CB 0.086 29.913 29.762 0.108 0.000 1.909 402 H HN -0.206 nan 8.280 nan 0.000 0.465 403 W N 5.600 126.721 121.300 -0.298 0.000 2.190 403 W HA 0.334 4.994 4.660 -0.000 0.000 0.330 403 W C -0.193 176.195 176.519 -0.218 0.000 1.299 403 W CA -0.367 56.852 57.345 -0.209 0.000 1.215 403 W CB 0.639 30.006 29.460 -0.156 0.000 1.147 403 W HN 0.354 nan 8.180 nan 0.000 0.563 404 L N 3.232 124.506 121.223 0.085 0.000 2.360 404 L HA 0.783 5.123 4.340 -0.000 0.000 0.271 404 L C 1.015 177.939 176.870 0.090 0.000 1.057 404 L CA -0.300 54.520 54.840 -0.035 0.000 0.803 404 L CB 0.820 42.545 42.059 -0.556 0.000 1.207 404 L HN 0.776 nan 8.230 nan 0.000 0.445 405 G N 1.743 110.656 108.800 0.190 0.000 2.615 405 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 405 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 405 G C -0.589 174.381 174.900 0.117 0.000 1.339 405 G CA -0.660 44.563 45.100 0.206 0.000 0.884 405 G HN 0.576 nan 8.290 nan 0.000 0.559 406 R N 1.884 122.428 120.500 0.073 0.000 2.389 406 R HA 0.458 4.798 4.340 -0.000 0.000 0.295 406 R C -1.624 174.658 176.300 -0.029 0.000 1.075 406 R CA -0.666 55.448 56.100 0.023 0.000 1.005 406 R CB 0.550 30.857 30.300 0.011 0.000 0.987 406 R HN 0.542 nan 8.270 nan 0.000 0.452 407 P HA -0.004 nan 4.420 nan 0.000 0.265 407 P C -2.415 174.766 177.300 -0.198 0.000 1.187 407 P CA -0.861 62.172 63.100 -0.112 0.000 0.766 407 P CB -0.073 31.592 31.700 -0.058 0.000 0.820 408 P HA 0.051 nan 4.420 nan 0.000 0.260 408 P C -0.342 176.847 177.300 -0.185 0.000 1.172 408 P CA 0.501 63.359 63.100 -0.402 0.000 0.760 408 P CB 0.096 31.386 31.700 -0.683 0.000 0.773 409 A N 5.077 127.823 122.820 -0.123 0.000 2.506 409 A HA 0.362 4.682 4.320 -0.000 0.000 0.320 409 A C 0.150 177.707 177.584 -0.045 0.000 1.424 409 A CA -0.571 51.428 52.037 -0.064 0.000 1.044 409 A CB -0.601 18.372 19.000 -0.046 0.000 1.140 409 A HN 0.511 nan 8.150 nan 0.000 0.538 410 I N 5.006 125.560 120.570 -0.026 0.000 2.301 410 I HA 0.232 4.402 4.170 -0.000 0.000 0.292 410 I C -1.705 174.416 176.117 0.007 0.000 1.046 410 I CA -1.761 59.540 61.300 0.002 0.000 1.282 410 I CB 1.037 39.057 38.000 0.033 0.000 1.409 410 I HN 0.486 nan 8.210 nan 0.000 0.484 411 P HA 0.059 nan 4.420 nan 0.000 0.265 411 P C 0.322 177.628 177.300 0.011 0.000 1.193 411 P CA -0.007 63.096 63.100 0.005 0.000 0.765 411 P CB 1.180 32.881 31.700 0.003 0.000 0.823 412 E N 3.019 123.225 120.200 0.009 0.000 2.108 412 E HA -0.255 4.094 4.350 -0.000 0.000 0.203 412 E C 2.119 178.727 176.600 0.013 0.000 1.022 412 E CA 2.673 59.080 56.400 0.012 0.000 0.823 412 E CB -0.852 28.853 29.700 0.008 0.000 0.744 412 E HN 0.642 nan 8.360 nan 0.000 0.456 413 A N -0.082 122.743 122.820 0.009 0.000 2.186 413 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 413 A C 2.014 179.604 177.584 0.010 0.000 1.159 413 A CA 1.638 53.680 52.037 0.008 0.000 0.680 413 A CB -0.353 18.649 19.000 0.004 0.000 0.787 413 A HN 0.262 nan 8.150 nan 0.000 0.467 414 A N -1.216 121.613 122.820 0.015 0.000 2.390 414 A HA 0.493 4.813 4.320 -0.000 0.000 0.232 414 A C 1.628 179.232 177.584 0.034 0.000 1.233 414 A CA -0.113 51.935 52.037 0.019 0.000 0.907 414 A CB -0.218 18.793 19.000 0.019 0.000 0.967 414 A HN 0.381 nan 8.150 nan 0.000 0.512 415 L N 0.476 121.720 121.223 0.036 0.000 2.083 415 L HA -0.079 4.261 4.340 -0.000 0.000 0.209 415 L C -0.337 176.564 176.870 0.052 0.000 1.083 415 L CA 1.465 56.335 54.840 0.050 0.000 0.752 415 L CB -1.076 41.007 42.059 0.039 0.000 0.899 415 L HN 0.288 nan 8.230 nan 0.000 0.433 416 P HA -0.126 nan 4.420 nan 0.000 0.223 416 P C 1.222 178.538 177.300 0.025 0.000 1.151 416 P CA 1.500 64.617 63.100 0.029 0.000 0.787 416 P CB 0.117 31.828 31.700 0.018 0.000 0.788 417 A N 0.419 123.251 122.820 0.020 0.000 2.014 417 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 417 A C 2.067 179.658 177.584 0.013 0.000 1.163 417 A CA 1.678 53.711 52.037 -0.007 0.000 0.652 417 A CB -1.095 17.888 19.000 -0.029 0.000 0.808 417 A HN 0.218 nan 8.150 nan 0.000 0.449 418 V N -3.492 116.481 119.914 0.098 0.000 3.578 418 V HA 0.230 4.350 4.120 -0.000 0.000 0.290 418 V C 1.626 177.874 176.094 0.256 0.000 1.376 418 V CA 0.890 63.339 62.300 0.248 0.000 1.083 418 V CB -0.312 31.747 31.823 0.394 0.000 0.911 418 V HN 0.417 nan 8.190 nan 0.000 0.433 419 K N 1.002 121.487 120.400 0.143 0.000 2.044 419 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 419 K C 1.189 177.878 176.600 0.147 0.000 1.049 419 K CA 2.237 58.595 56.287 0.118 0.000 0.927 419 K CB -0.069 32.469 32.500 0.062 0.000 0.713 419 K HN 0.526 nan 8.250 nan 0.000 0.443 420 D N -0.912 119.517 120.400 0.048 0.000 2.325 420 D HA -0.044 4.596 4.640 -0.000 0.000 0.225 420 D C -0.361 175.880 176.300 -0.100 0.000 1.096 420 D CA 0.085 53.984 54.000 -0.169 0.000 0.844 420 D CB -0.102 40.256 40.800 -0.737 0.000 0.925 420 D HN 0.289 nan 8.370 nan 0.000 0.513 421 W N 4.506 125.785 121.300 -0.035 0.000 1.611 421 W HA 0.093 4.753 4.660 -0.000 0.000 0.395 421 W C -0.116 176.430 176.519 0.046 0.000 0.698 421 W CA -0.532 56.821 57.345 0.013 0.000 1.845 421 W CB -0.905 28.604 29.460 0.080 0.000 1.818 421 W HN 0.053 nan 8.180 nan 0.000 0.270 422 H N 1.336 120.394 119.070 -0.021 0.000 2.985 422 H HA 0.396 4.952 4.556 -0.000 0.000 0.360 422 H C -2.465 172.589 175.328 -0.457 0.000 1.221 422 H CA -2.039 53.871 56.048 -0.230 0.000 1.121 422 H CB 1.409 31.072 29.762 -0.165 0.000 1.854 422 H HN -0.095 nan 8.280 nan 0.000 0.551 423 P HA 0.091 nan 4.420 nan 0.000 0.253 423 P C 0.660 177.713 177.300 -0.411 0.000 1.281 423 P CA 0.191 62.842 63.100 -0.748 0.000 0.792 423 P CB 0.156 31.732 31.700 -0.206 0.000 1.193 424 L N -2.085 119.066 121.223 -0.119 0.000 2.638 424 L HA 0.156 4.496 4.340 -0.000 0.000 0.232 424 L C 2.499 179.471 176.870 0.170 0.000 1.099 424 L CA -0.005 54.897 54.840 0.104 0.000 0.883 424 L CB -0.914 41.261 42.059 0.192 0.000 1.136 424 L HN 0.019 nan 8.230 nan 0.000 0.492 425 H N 1.377 120.314 119.070 -0.221 0.000 2.387 425 H HA -0.148 4.408 4.556 -0.000 0.000 0.299 425 H C 2.037 177.473 175.328 0.180 0.000 1.099 425 H CA 1.912 57.932 56.048 -0.048 0.000 1.315 425 H CB 0.050 29.637 29.762 -0.291 0.000 1.380 425 H HN 0.227 nan 8.280 nan 0.000 0.513 426 I N -0.624 120.091 120.570 0.243 0.000 2.233 426 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 426 I C 2.441 178.553 176.117 -0.008 0.000 1.093 426 I CA 1.234 62.494 61.300 -0.066 0.000 1.380 426 I CB -0.230 37.688 38.000 -0.137 0.000 1.067 426 I HN 0.201 nan 8.210 nan 0.000 0.413 427 S N 0.452 116.198 115.700 0.076 0.000 2.370 427 S HA -0.190 4.280 4.470 -0.000 0.000 0.226 427 S C 1.472 176.100 174.600 0.046 0.000 1.033 427 S CA 1.537 59.769 58.200 0.054 0.000 1.011 427 S CB -0.265 62.975 63.200 0.067 0.000 0.852 427 S HN 0.443 nan 8.310 nan 0.000 0.457 428 D N 0.483 120.929 120.400 0.076 0.000 2.301 428 D HA 0.056 4.696 4.640 -0.000 0.000 0.206 428 D C 0.956 177.302 176.300 0.077 0.000 0.979 428 D CA 0.759 54.809 54.000 0.083 0.000 0.874 428 D CB -0.065 40.811 40.800 0.126 0.000 0.968 428 D HN 0.364 nan 8.370 nan 0.000 0.510 429 D N -0.599 119.837 120.400 0.061 0.000 2.461 429 D HA 0.062 4.702 4.640 -0.000 0.000 0.266 429 D C 2.049 178.324 176.300 -0.043 0.000 1.085 429 D CA -0.140 53.891 54.000 0.052 0.000 0.887 429 D CB 0.832 41.751 40.800 0.197 0.000 1.309 429 D HN 0.054 nan 8.370 nan 0.000 0.498 430 I N 1.510 121.992 120.570 -0.148 0.000 2.206 430 I HA -0.056 4.114 4.170 -0.000 0.000 0.239 430 I C 2.624 178.692 176.117 -0.081 0.000 1.078 430 I CA 0.697 61.907 61.300 -0.149 0.000 1.367 430 I CB -1.043 36.820 38.000 -0.229 0.000 1.078 430 I HN -0.046 nan 8.210 nan 0.000 0.413 431 L N 0.832 122.017 121.223 -0.063 0.000 2.012 431 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 431 L C -0.166 176.689 176.870 -0.025 0.000 1.073 431 L CA 1.753 56.569 54.840 -0.040 0.000 0.748 431 L CB -2.324 39.721 42.059 -0.024 0.000 0.891 431 L HN 0.171 nan 8.230 nan 0.000 0.431 432 P HA -0.153 nan 4.420 nan 0.000 0.218 432 P C 1.063 178.358 177.300 -0.007 0.000 1.149 432 P CA 1.337 64.435 63.100 -0.004 0.000 0.817 432 P CB 0.048 31.752 31.700 0.008 0.000 0.785 433 D N -0.901 119.491 120.400 -0.013 0.000 2.117 433 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 433 D C 1.883 178.169 176.300 -0.022 0.000 0.982 433 D CA 0.985 54.977 54.000 -0.012 0.000 0.828 433 D CB -0.572 40.222 40.800 -0.010 0.000 0.967 433 D HN 0.050 nan 8.370 nan 0.000 0.464 434 L N 0.105 121.307 121.223 -0.035 0.000 2.017 434 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 434 L C 2.775 179.628 176.870 -0.029 0.000 1.073 434 L CA 1.031 55.846 54.840 -0.041 0.000 0.745 434 L CB -0.337 41.688 42.059 -0.056 0.000 0.894 434 L HN -0.032 nan 8.230 nan 0.000 0.432 435 R N 0.349 120.835 120.500 -0.023 0.000 2.080 435 R HA -0.206 4.134 4.340 -0.000 0.000 0.236 435 R C 2.350 178.643 176.300 -0.012 0.000 1.137 435 R CA 1.888 57.979 56.100 -0.016 0.000 0.943 435 R CB -0.580 29.714 30.300 -0.011 0.000 0.846 435 R HN 0.452 nan 8.270 nan 0.000 0.431 436 R N 1.208 121.703 120.500 -0.009 0.000 2.241 436 R HA -0.075 4.264 4.340 -0.000 0.000 0.224 436 R C 1.291 177.587 176.300 -0.008 0.000 1.101 436 R CA 1.275 57.372 56.100 -0.006 0.000 0.995 436 R CB -0.152 30.147 30.300 -0.001 0.000 0.870 436 R HN 0.166 nan 8.270 nan 0.000 0.463 437 R N 0.087 120.579 120.500 -0.012 0.000 2.334 437 R HA 0.142 4.482 4.340 -0.000 0.000 0.220 437 R C 0.600 176.891 176.300 -0.015 0.000 0.917 437 R CA 0.472 56.564 56.100 -0.014 0.000 1.073 437 R CB 0.766 31.055 30.300 -0.019 0.000 1.056 437 R HN 0.608 nan 8.270 nan 0.000 0.506 438 G N 0.697 109.488 108.800 -0.014 0.000 2.213 438 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 438 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 438 G C 0.201 175.091 174.900 -0.017 0.000 0.992 438 G CA -0.597 44.494 45.100 -0.014 0.000 0.632 438 G HN 0.105 nan 8.290 nan 0.000 0.511 439 I N 2.995 123.552 120.570 -0.022 0.000 2.648 439 I HA 0.292 4.462 4.170 -0.000 0.000 0.284 439 I C 1.591 177.697 176.117 -0.019 0.000 1.153 439 I CA 0.543 61.828 61.300 -0.025 0.000 1.426 439 I CB 0.330 38.309 38.000 -0.035 0.000 1.381 439 I HN 0.423 nan 8.210 nan 0.000 0.571 440 T N 1.596 116.141 114.554 -0.016 0.000 2.899 440 T HA 0.188 4.538 4.350 -0.000 0.000 0.284 440 T C 1.027 175.721 174.700 -0.010 0.000 1.004 440 T CA -0.628 61.465 62.100 -0.012 0.000 1.043 440 T CB 1.424 70.286 68.868 -0.010 0.000 1.013 440 T HN 0.702 nan 8.240 nan 0.000 0.518 441 E N 0.283 120.479 120.200 -0.007 0.000 2.160 441 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 441 E C 1.846 178.444 176.600 -0.002 0.000 0.991 441 E CA 1.333 57.730 56.400 -0.004 0.000 0.810 441 E CB 0.002 29.701 29.700 -0.002 0.000 0.742 441 E HN 0.877 nan 8.360 nan 0.000 0.466 442 E N -0.068 120.130 120.200 -0.003 0.000 2.107 442 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 442 E C 2.116 178.716 176.600 -0.000 0.000 0.982 442 E CA 0.945 57.344 56.400 -0.001 0.000 0.809 442 E CB 0.120 29.819 29.700 -0.002 0.000 0.756 442 E HN 0.377 nan 8.360 nan 0.000 0.459 443 Q N -0.138 119.659 119.800 -0.005 0.000 2.079 443 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 443 Q C 2.329 178.325 176.000 -0.006 0.000 0.974 443 Q CA 1.326 57.126 55.803 -0.006 0.000 0.840 443 Q CB 0.100 28.830 28.738 -0.013 0.000 0.898 443 Q HN 0.186 nan 8.270 nan 0.000 0.430 444 V N 0.682 120.590 119.914 -0.009 0.000 2.343 444 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 444 V C 2.229 178.325 176.094 0.003 0.000 1.051 444 V CA 2.062 64.356 62.300 -0.009 0.000 1.036 444 V CB -1.072 30.745 31.823 -0.010 0.000 0.654 444 V HN 0.550 nan 8.190 nan 0.000 0.451 445 G N -1.224 107.580 108.800 0.007 0.000 2.422 445 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 445 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 445 G C 1.502 176.415 174.900 0.021 0.000 1.140 445 G CA 0.961 46.070 45.100 0.015 0.000 0.775 445 G HN 0.502 nan 8.290 nan 0.000 0.545 446 Q N 0.217 120.027 119.800 0.017 0.000 2.046 446 Q HA 0.041 4.381 4.340 -0.000 0.000 0.200 446 Q C 2.559 178.578 176.000 0.032 0.000 0.975 446 Q CA 1.385 57.202 55.803 0.023 0.000 0.836 446 Q CB -0.333 28.416 28.738 0.019 0.000 0.896 446 Q HN 0.517 nan 8.270 nan 0.000 0.428 447 M N -0.518 119.098 119.600 0.026 0.000 2.086 447 M HA -0.123 4.356 4.480 -0.000 0.000 0.261 447 M C 2.134 178.464 176.300 0.051 0.000 1.067 447 M CA 2.141 57.462 55.300 0.035 0.000 1.116 447 M CB -0.569 32.038 32.600 0.012 0.000 1.348 447 M HN 0.400 nan 8.290 nan 0.000 0.407 448 T N -3.044 111.535 114.554 0.042 0.000 3.054 448 T HA 0.102 4.452 4.350 -0.000 0.000 0.259 448 T C 1.485 176.223 174.700 0.064 0.000 1.092 448 T CA 0.565 62.696 62.100 0.052 0.000 1.121 448 T CB -0.069 68.820 68.868 0.035 0.000 0.912 448 T HN 0.186 nan 8.240 nan 0.000 0.489 449 V N 0.478 120.426 119.914 0.057 0.000 3.029 449 V HA 0.388 4.508 4.120 -0.000 0.000 0.230 449 V C 2.896 179.028 176.094 0.064 0.000 1.254 449 V CA 0.631 62.967 62.300 0.060 0.000 1.276 449 V CB -0.788 31.061 31.823 0.044 0.000 1.080 449 V HN 0.480 nan 8.190 nan 0.000 0.495 450 G N 1.121 109.951 108.800 0.049 0.000 2.480 450 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 450 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 450 G C 1.325 176.254 174.900 0.048 0.000 1.200 450 G CA 1.394 46.520 45.100 0.043 0.000 0.782 450 G HN 0.480 nan 8.290 nan 0.000 0.554 451 N N 1.532 120.263 118.700 0.051 0.000 2.061 451 N HA -0.068 4.672 4.740 -0.000 0.000 0.193 451 N C -0.302 175.238 175.510 0.051 0.000 1.030 451 N CA 1.587 54.662 53.050 0.043 0.000 0.856 451 N CB -1.352 37.166 38.487 0.053 0.000 1.023 451 N HN 0.260 nan 8.380 nan 0.000 0.424 452 P HA 0.002 nan 4.420 nan 0.000 0.217 452 P C 1.054 178.497 177.300 0.239 0.000 1.150 452 P CA 1.414 64.688 63.100 0.290 0.000 0.832 452 P CB -0.066 31.820 31.700 0.311 0.000 0.787 453 A N -0.031 122.874 122.820 0.142 0.000 1.933 453 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 453 A C 2.399 180.035 177.584 0.086 0.000 1.175 453 A CA 1.750 53.857 52.037 0.117 0.000 0.628 453 A CB -1.077 17.970 19.000 0.078 0.000 0.814 453 A HN 0.075 nan 8.150 nan 0.000 0.444 454 R N -0.857 119.667 120.500 0.039 0.000 2.100 454 R HA 0.171 4.511 4.340 -0.000 0.000 0.220 454 R C 2.041 178.310 176.300 -0.051 0.000 1.091 454 R CA 0.776 56.880 56.100 0.008 0.000 0.986 454 R CB -0.264 30.034 30.300 -0.003 0.000 0.888 454 R HN 0.490 nan 8.270 nan 0.000 0.444 455 L N 0.055 121.176 121.223 -0.171 0.000 2.056 455 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 455 L C 1.179 177.736 176.870 -0.521 0.000 1.078 455 L CA 1.581 56.163 54.840 -0.430 0.000 0.749 455 L CB -0.027 41.582 42.059 -0.750 0.000 0.901 455 L HN 0.256 nan 8.230 nan 0.000 0.433 456 F N -1.073 118.901 119.950 0.040 0.000 2.678 456 F HA 0.247 4.774 4.527 -0.000 0.000 0.291 456 F C 1.661 177.483 175.800 0.036 0.000 1.123 456 F CA -0.034 57.980 58.000 0.024 0.000 1.395 456 F CB -0.375 38.634 39.000 0.014 0.000 1.121 456 F HN -0.028 nan 8.300 nan 0.000 0.592 457 G N 0.000 108.922 108.800 0.203 0.000 5.446 457 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 457 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 457 G CA 0.000 45.217 45.100 0.195 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925