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 2byr_1_C DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRX PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER R 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 -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.359 176.300 0.099 0.000 2.045 -2 D CA 0.000 54.086 54.000 0.143 0.000 0.868 -2 D CB 0.000 40.847 40.800 0.078 0.000 0.688 -1 K N 1.348 121.777 120.400 0.047 0.000 2.148 -1 K HA 0.084 4.403 4.320 -0.002 0.000 0.204 -1 K C 2.236 178.839 176.600 0.005 0.000 1.050 -1 K CA 0.611 56.913 56.287 0.026 0.000 0.942 -1 K CB 0.351 32.858 32.500 0.012 0.000 0.724 -1 K HN 0.061 nan 8.250 nan 0.000 0.446 0 L N 0.193 121.395 121.223 -0.036 0.000 2.093 0 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 0 L C 1.996 178.801 176.870 -0.108 0.000 1.085 0 L CA 1.467 56.246 54.840 -0.100 0.000 0.755 0 L CB -0.120 41.834 42.059 -0.174 0.000 0.904 0 L HN 0.287 nan 8.230 nan 0.000 0.435 1 H N -1.266 117.800 119.070 -0.006 0.000 2.326 1 H HA -0.154 4.401 4.556 -0.002 0.000 0.301 1 H C 2.516 177.841 175.328 -0.004 0.000 1.081 1 H CA 1.769 57.813 56.048 -0.006 0.000 1.334 1 H CB 0.027 29.786 29.762 -0.005 0.000 1.385 1 H HN 0.441 nan 8.280 nan 0.000 0.504 2 S N 0.475 116.249 115.700 0.123 0.000 2.399 2 S HA -0.218 4.251 4.470 -0.002 0.000 0.231 2 S C 1.952 176.572 174.600 0.033 0.000 1.022 2 S CA 1.110 59.352 58.200 0.070 0.000 0.983 2 S CB -0.177 63.058 63.200 0.058 0.000 0.803 2 S HN 0.460 nan 8.310 nan 0.000 0.480 3 Q N 1.193 121.002 119.800 0.016 0.000 2.050 3 Q HA -0.028 4.310 4.340 -0.002 0.000 0.202 3 Q C 2.632 178.619 176.000 -0.021 0.000 0.980 3 Q CA 1.572 57.369 55.803 -0.011 0.000 0.840 3 Q CB -0.541 28.185 28.738 -0.020 0.000 0.898 3 Q HN 0.772 nan 8.270 nan 0.000 0.424 4 A N 1.171 123.986 122.820 -0.008 0.000 1.969 4 A HA -0.194 4.125 4.320 -0.002 0.000 0.218 4 A C 1.728 179.315 177.584 0.004 0.000 1.169 4 A CA 1.342 53.375 52.037 -0.007 0.000 0.635 4 A CB -0.425 18.578 19.000 0.004 0.000 0.810 4 A HN 0.307 nan 8.150 nan 0.000 0.445 5 N N -0.075 118.642 118.700 0.028 0.000 2.058 5 N HA -0.145 4.593 4.740 -0.002 0.000 0.191 5 N C 1.646 177.143 175.510 -0.021 0.000 1.037 5 N CA 1.566 54.644 53.050 0.046 0.000 0.848 5 N CB -0.588 37.942 38.487 0.072 0.000 1.021 5 N HN 0.405 nan 8.380 nan 0.000 0.422 6 L N 1.350 122.526 121.223 -0.078 0.000 2.017 6 L HA -0.020 4.318 4.340 -0.002 0.000 0.208 6 L C 2.210 178.919 176.870 -0.268 0.000 1.073 6 L CA 1.446 56.163 54.840 -0.205 0.000 0.745 6 L CB -0.761 41.212 42.059 -0.144 0.000 0.894 6 L HN 0.128 nan 8.230 nan 0.000 0.432 7 M N -0.962 118.542 119.600 -0.160 0.000 2.144 7 M HA -0.259 4.220 4.480 -0.002 0.000 0.260 7 M C 2.405 178.612 176.300 -0.156 0.000 1.067 7 M CA 2.129 57.343 55.300 -0.143 0.000 1.095 7 M CB -0.381 32.172 32.600 -0.078 0.000 1.365 7 M HN 0.301 nan 8.290 nan 0.000 0.406 8 R N 0.329 120.758 120.500 -0.117 0.000 2.127 8 R HA -0.087 4.252 4.340 -0.002 0.000 0.217 8 R C 2.080 178.299 176.300 -0.135 0.000 1.074 8 R CA 0.706 56.766 56.100 -0.067 0.000 0.991 8 R CB -0.199 30.114 30.300 0.023 0.000 0.895 8 R HN 0.277 nan 8.270 nan 0.000 0.450 9 L N 1.860 122.896 121.223 -0.311 0.000 1.989 9 L HA -0.161 4.178 4.340 -0.002 0.000 0.211 9 L C 1.860 178.247 176.870 -0.805 0.000 1.071 9 L CA 1.947 56.304 54.840 -0.806 0.000 0.749 9 L CB -0.344 41.007 42.059 -1.180 0.000 0.890 9 L HN 0.075 nan 8.230 nan 0.000 0.431 10 K N -1.158 118.771 120.400 -0.784 0.000 2.057 10 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 10 K C 2.338 178.650 176.600 -0.480 0.000 1.049 10 K CA 1.509 57.311 56.287 -0.808 0.000 0.931 10 K CB -0.403 31.790 32.500 -0.512 0.000 0.714 10 K HN 0.339 nan 8.250 nan 0.000 0.440 11 S N 1.137 116.679 115.700 -0.264 0.000 2.368 11 S HA -0.155 4.314 4.470 -0.002 0.000 0.225 11 S C 1.392 175.922 174.600 -0.116 0.000 1.030 11 S CA 1.568 59.698 58.200 -0.116 0.000 0.999 11 S CB -0.230 62.927 63.200 -0.071 0.000 0.844 11 S HN 0.208 nan 8.310 nan 0.000 0.459 12 D N 1.084 121.389 120.400 -0.158 0.000 2.144 12 D HA -0.030 4.609 4.640 -0.002 0.000 0.199 12 D C 1.889 178.099 176.300 -0.151 0.000 0.984 12 D CA 0.800 54.739 54.000 -0.102 0.000 0.834 12 D CB -0.281 40.502 40.800 -0.029 0.000 0.955 12 D HN 0.364 nan 8.370 nan 0.000 0.465 13 L N -1.046 119.964 121.223 -0.355 0.000 2.095 13 L HA -0.014 4.325 4.340 -0.002 0.000 0.204 13 L C 1.988 178.755 176.870 -0.172 0.000 1.080 13 L CA 0.903 55.507 54.840 -0.393 0.000 0.759 13 L CB -0.209 41.363 42.059 -0.811 0.000 0.914 13 L HN 0.026 nan 8.230 nan 0.000 0.439 14 F N -1.482 118.457 119.950 -0.018 0.000 2.678 14 F HA 0.109 4.636 4.527 -0.001 0.000 0.291 14 F C 1.742 177.551 175.800 0.014 0.000 1.123 14 F CA -0.247 57.761 58.000 0.014 0.000 1.395 14 F CB 0.214 39.216 39.000 0.002 0.000 1.121 14 F HN 0.054 nan 8.300 nan 0.000 0.592 15 N N 0.343 119.131 118.700 0.147 0.000 2.205 15 N HA 0.192 4.931 4.740 -0.002 0.000 0.201 15 N C 0.047 175.595 175.510 0.063 0.000 1.128 15 N CA 0.246 53.352 53.050 0.092 0.000 0.867 15 N CB 0.828 39.351 38.487 0.060 0.000 0.996 15 N HN 0.232 nan 8.380 nan 0.000 0.503 19 M N 1.844 121.527 119.600 0.138 0.000 2.238 19 M HA 0.180 4.659 4.480 -0.002 0.000 0.347 19 M C -0.257 176.152 176.300 0.181 0.000 1.173 19 M CA -0.353 55.059 55.300 0.186 0.000 1.147 19 M CB 0.481 33.188 32.600 0.178 0.000 1.547 19 M HN 0.502 nan 8.290 nan 0.000 0.455 20 Y N 7.579 127.923 120.300 0.073 0.000 2.729 20 Y HA 0.069 4.617 4.550 -0.002 0.000 0.331 20 Y C -1.608 174.247 175.900 -0.075 0.000 1.208 20 Y CA -1.152 56.928 58.100 -0.034 0.000 1.521 20 Y CB 0.208 38.619 38.460 -0.081 0.000 1.233 20 Y HN 0.425 nan 8.280 nan 0.000 0.539 21 P HA 0.231 nan 4.420 nan 0.000 0.256 21 P C 0.240 177.161 177.300 -0.632 0.000 1.384 21 P CA 0.937 63.815 63.100 -0.370 0.000 0.879 21 P CB -0.203 31.379 31.700 -0.197 0.000 1.403 22 G N 1.517 109.353 108.800 -1.607 0.000 2.756 22 G HA2 -0.119 3.839 3.960 -0.002 0.000 0.678 22 G HA3 -0.119 3.839 3.960 -0.002 0.000 0.678 22 G C -3.158 171.107 174.900 -1.058 0.000 1.349 22 G CA -0.781 43.426 45.100 -1.488 0.000 0.847 22 G HN 0.142 nan 8.290 nan 0.000 0.548 23 P HA 0.549 nan 4.420 nan 0.000 0.278 23 P C 0.182 177.389 177.300 -0.155 0.000 1.258 23 P CA 0.450 63.367 63.100 -0.305 0.000 0.811 23 P CB 1.541 33.058 31.700 -0.306 0.000 1.063 24 T N -3.431 111.087 114.554 -0.061 0.000 2.838 24 T HA 0.330 4.679 4.350 -0.002 0.000 0.292 24 T C 1.073 175.787 174.700 0.023 0.000 1.113 24 T CA -0.839 61.268 62.100 0.011 0.000 1.008 24 T CB 1.513 70.384 68.868 0.004 0.000 1.259 24 T HN 0.253 nan 8.240 nan 0.000 0.520 25 K N -0.129 120.298 120.400 0.045 0.000 2.103 25 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 25 K C 0.992 177.577 176.600 -0.025 0.000 1.048 25 K CA 1.906 58.205 56.287 0.020 0.000 0.930 25 K CB -0.298 32.209 32.500 0.012 0.000 0.716 25 K HN 0.543 nan 8.250 nan 0.000 0.444 26 D N 0.085 120.476 120.400 -0.016 0.000 2.317 26 D HA -0.072 4.567 4.640 -0.002 0.000 0.211 26 D C -0.013 176.277 176.300 -0.016 0.000 0.966 26 D CA 0.959 54.945 54.000 -0.022 0.000 0.876 26 D CB 0.166 40.958 40.800 -0.013 0.000 0.927 26 D HN 0.128 nan 8.370 nan 0.000 0.519 27 D N -0.223 120.171 120.400 -0.010 0.000 2.968 27 D HA 0.134 4.773 4.640 -0.002 0.000 0.301 27 D C -2.636 173.661 176.300 -0.006 0.000 1.226 27 D CA -1.612 52.386 54.000 -0.002 0.000 0.746 27 D CB 1.117 41.925 40.800 0.014 0.000 1.278 27 D HN -0.094 nan 8.370 nan 0.000 0.544 28 P HA 0.253 nan 4.420 nan 0.000 0.272 28 P C -0.708 176.587 177.300 -0.009 0.000 1.240 28 P CA -0.715 62.381 63.100 -0.008 0.000 0.791 28 P CB 1.283 32.994 31.700 0.018 0.000 0.978 29 L N 0.623 121.835 121.223 -0.019 0.000 2.386 29 L HA 0.492 4.831 4.340 -0.002 0.000 0.271 29 L C -0.593 176.303 176.870 0.043 0.000 0.993 29 L CA -0.092 54.751 54.840 0.005 0.000 0.819 29 L CB 1.916 43.954 42.059 -0.035 0.000 1.294 29 L HN 0.255 nan 8.230 nan 0.000 0.414 30 T N 3.972 118.573 114.554 0.078 0.000 2.767 30 T HA 0.616 4.965 4.350 -0.002 0.000 0.284 30 T C -0.642 174.148 174.700 0.149 0.000 0.973 30 T CA -0.348 61.808 62.100 0.094 0.000 0.996 30 T CB 1.195 70.108 68.868 0.076 0.000 0.927 30 T HN 0.346 nan 8.240 nan 0.000 0.456 31 V N 3.951 123.950 119.914 0.141 0.000 2.417 31 V HA 0.451 4.570 4.120 -0.002 0.000 0.291 31 V C 0.290 176.465 176.094 0.135 0.000 1.024 31 V CA -0.763 61.648 62.300 0.184 0.000 0.861 31 V CB 1.908 33.815 31.823 0.141 0.000 0.985 31 V HN 0.946 nan 8.190 nan 0.000 0.436 32 T N 6.688 121.324 114.554 0.137 0.000 2.767 32 T HA 0.676 5.025 4.350 -0.002 0.000 0.284 32 T C -0.372 174.346 174.700 0.029 0.000 0.973 32 T CA -0.282 61.860 62.100 0.071 0.000 0.996 32 T CB 0.800 69.699 68.868 0.051 0.000 0.927 32 T HN 0.347 nan 8.240 nan 0.000 0.456 33 L N 2.398 123.606 121.223 -0.025 0.000 2.329 33 L HA 0.836 5.175 4.340 -0.002 0.000 0.279 33 L C 0.517 177.269 176.870 -0.196 0.000 1.014 33 L CA -0.867 53.876 54.840 -0.162 0.000 0.814 33 L CB 1.949 43.907 42.059 -0.168 0.000 1.257 33 L HN 0.792 nan 8.230 nan 0.000 0.424 34 G N 1.804 110.393 108.800 -0.351 0.000 2.719 34 G HA2 0.668 4.627 3.960 -0.002 0.000 0.298 34 G HA3 0.668 4.627 3.960 -0.002 0.000 0.298 34 G C -1.575 173.058 174.900 -0.445 0.000 1.433 34 G CA -0.313 44.637 45.100 -0.250 0.000 1.034 34 G HN 0.234 nan 8.290 nan 0.000 0.517 35 F N 0.900 120.786 119.950 -0.107 0.000 2.443 35 F HA 0.578 5.103 4.527 -0.003 0.000 0.335 35 F C 0.657 176.436 175.800 -0.035 0.000 1.104 35 F CA -0.520 57.414 58.000 -0.109 0.000 1.013 35 F CB 2.813 41.654 39.000 -0.264 0.000 1.136 35 F HN 0.219 nan 8.300 nan 0.000 0.470 36 T N 4.598 119.259 114.554 0.178 0.000 2.791 36 T HA 0.405 4.754 4.350 -0.002 0.000 0.288 36 T C -0.956 173.797 174.700 0.088 0.000 0.999 36 T CA -0.442 61.718 62.100 0.100 0.000 0.952 36 T CB 1.062 69.969 68.868 0.065 0.000 0.938 36 T HN 0.294 nan 8.240 nan 0.000 0.444 37 L N 4.181 125.464 121.223 0.100 0.000 2.264 37 L HA 0.378 4.717 4.340 -0.002 0.000 0.289 37 L C 1.074 178.058 176.870 0.190 0.000 1.044 37 L CA 0.146 55.084 54.840 0.163 0.000 0.807 37 L CB 1.041 43.193 42.059 0.155 0.000 1.192 37 L HN 0.523 nan 8.230 nan 0.000 0.425 38 Q N 1.906 121.734 119.800 0.047 0.000 2.304 38 Q HA 0.256 4.595 4.340 -0.002 0.000 0.204 38 Q C -0.288 175.560 176.000 -0.254 0.000 0.936 38 Q CA 0.573 56.303 55.803 -0.122 0.000 0.878 38 Q CB 0.501 29.071 28.738 -0.279 0.000 0.983 38 Q HN 0.653 nan 8.270 nan 0.000 0.516 39 D N -1.004 119.338 120.400 -0.096 0.000 2.717 39 D HA 0.348 4.987 4.640 -0.002 0.000 0.223 39 D C -1.330 175.052 176.300 0.137 0.000 1.240 39 D CA -0.416 53.497 54.000 -0.144 0.000 0.801 39 D CB 1.695 42.416 40.800 -0.131 0.000 1.556 39 D HN -0.116 nan 8.370 nan 0.000 0.462 40 I N 3.461 124.174 120.570 0.239 0.000 2.291 40 I HA 0.151 4.320 4.170 -0.002 0.000 0.290 40 I C 1.354 177.583 176.117 0.186 0.000 1.050 40 I CA -0.529 60.849 61.300 0.129 0.000 1.245 40 I CB 1.561 39.530 38.000 -0.051 0.000 1.405 40 I HN 0.244 nan 8.210 nan 0.000 0.478 41 V N 5.207 125.187 119.914 0.111 0.000 2.535 41 V HA 0.012 4.131 4.120 -0.002 0.000 0.246 41 V C 0.772 176.971 176.094 0.174 0.000 1.045 41 V CA 1.248 63.623 62.300 0.125 0.000 1.058 41 V CB -0.357 31.503 31.823 0.062 0.000 0.689 41 V HN 0.697 nan 8.190 nan 0.000 0.461 42 K N -0.470 119.998 120.400 0.113 0.000 2.557 42 K HA 0.628 4.947 4.320 -0.002 0.000 0.257 42 K C -1.793 174.797 176.600 -0.016 0.000 0.933 42 K CA -0.219 56.140 56.287 0.119 0.000 0.820 42 K CB 2.140 34.679 32.500 0.065 0.000 1.330 42 K HN 0.071 nan 8.250 nan 0.000 0.432 43 A N 3.280 126.124 122.820 0.039 0.000 2.483 43 A HA 0.262 4.581 4.320 -0.002 0.000 0.308 43 A C -1.278 176.329 177.584 0.038 0.000 1.291 43 A CA -0.576 51.442 52.037 -0.031 0.000 0.774 43 A CB 0.764 19.721 19.000 -0.073 0.000 1.134 43 A HN 0.637 nan 8.150 nan 0.000 0.471 44 D N 2.760 123.155 120.400 -0.008 0.000 2.380 44 D HA 0.180 4.819 4.640 -0.002 0.000 0.230 44 D C 1.320 177.618 176.300 -0.004 0.000 1.154 44 D CA 0.522 54.523 54.000 0.003 0.000 0.859 44 D CB 1.081 41.871 40.800 -0.016 0.000 1.045 44 D HN 0.461 nan 8.370 nan 0.000 0.495 45 S N 1.421 117.129 115.700 0.015 0.000 2.522 45 S HA -0.131 4.338 4.470 -0.002 0.000 0.227 45 S C 1.784 176.385 174.600 0.002 0.000 0.986 45 S CA 0.668 58.872 58.200 0.007 0.000 0.929 45 S CB -0.088 63.122 63.200 0.017 0.000 0.769 45 S HN 0.365 nan 8.310 nan 0.000 0.529 46 S N 1.711 117.413 115.700 0.003 0.000 2.461 46 S HA -0.040 4.429 4.470 -0.002 0.000 0.228 46 S C 1.684 176.281 174.600 -0.005 0.000 1.005 46 S CA 0.976 59.176 58.200 0.001 0.000 0.942 46 S CB -0.772 62.431 63.200 0.004 0.000 0.776 46 S HN 0.760 nan 8.310 nan 0.000 0.514 47 T N -2.567 111.980 114.554 -0.012 0.000 3.004 47 T HA 0.289 4.637 4.350 -0.002 0.000 0.266 47 T C 0.079 174.762 174.700 -0.028 0.000 0.986 47 T CA -0.158 61.931 62.100 -0.017 0.000 0.902 47 T CB -0.380 68.477 68.868 -0.019 0.000 1.118 47 T HN 0.224 nan 8.240 nan 0.000 0.522 48 N N 2.115 120.794 118.700 -0.034 0.000 2.727 48 N HA -0.126 4.613 4.740 -0.002 0.000 0.251 48 N C -0.932 174.522 175.510 -0.093 0.000 1.040 48 N CA 0.819 53.839 53.050 -0.051 0.000 0.712 48 N CB -1.309 37.160 38.487 -0.031 0.000 0.912 48 N HN 0.758 nan 8.380 nan 0.000 0.545 49 E N -0.540 119.589 120.200 -0.118 0.000 2.222 49 E HA 0.641 4.990 4.350 -0.002 0.000 0.267 49 E C -0.595 175.848 176.600 -0.260 0.000 0.884 49 E CA -0.841 55.444 56.400 -0.191 0.000 0.764 49 E CB 2.290 31.921 29.700 -0.115 0.000 1.169 49 E HN -0.028 nan 8.360 nan 0.000 0.413 50 V N 2.591 122.206 119.914 -0.498 0.000 2.656 50 V HA 0.287 4.406 4.120 -0.002 0.000 0.307 50 V C -1.062 174.788 176.094 -0.406 0.000 1.051 50 V CA -0.937 61.069 62.300 -0.490 0.000 0.893 50 V CB 2.136 33.579 31.823 -0.634 0.000 0.999 50 V HN 0.632 nan 8.190 nan 0.000 0.426 51 D N 4.425 124.730 120.400 -0.159 0.000 2.303 51 D HA 0.632 5.271 4.640 -0.002 0.000 0.236 51 D C -0.524 175.821 176.300 0.075 0.000 1.068 51 D CA -0.039 53.963 54.000 0.003 0.000 0.830 51 D CB 1.665 42.473 40.800 0.013 0.000 1.109 51 D HN 0.284 nan 8.370 nan 0.000 0.496 52 L N 1.117 122.473 121.223 0.222 0.000 2.330 52 L HA 0.657 4.996 4.340 -0.002 0.000 0.271 52 L C -0.408 176.601 176.870 0.233 0.000 1.013 52 L CA -1.277 53.716 54.840 0.255 0.000 0.816 52 L CB 1.969 44.262 42.059 0.391 0.000 1.287 52 L HN -0.017 nan 8.230 nan 0.000 0.435 53 V N 2.071 122.088 119.914 0.173 0.000 2.448 53 V HA 0.517 4.636 4.120 -0.002 0.000 0.295 53 V C -1.087 175.078 176.094 0.118 0.000 1.025 53 V CA -0.534 61.800 62.300 0.057 0.000 0.859 53 V CB 1.352 33.165 31.823 -0.017 0.000 0.988 53 V HN 0.678 nan 8.190 nan 0.000 0.431 54 Y N 2.615 122.942 120.300 0.045 0.000 2.609 54 Y HA 0.728 5.277 4.550 -0.001 0.000 0.336 54 Y C -1.503 174.481 175.900 0.139 0.000 1.129 54 Y CA -1.843 56.272 58.100 0.024 0.000 1.040 54 Y CB 1.250 39.774 38.460 0.107 0.000 1.310 54 Y HN 0.501 nan 8.280 nan 0.000 0.460 55 Y N 1.058 121.450 120.300 0.152 0.000 2.323 55 Y HA 0.379 4.927 4.550 -0.003 0.000 0.331 55 Y C 0.047 175.997 175.900 0.082 0.000 1.092 55 Y CA -0.994 57.118 58.100 0.021 0.000 1.150 55 Y CB 1.798 40.243 38.460 -0.024 0.000 1.200 55 Y HN 0.654 nan 8.280 nan 0.000 0.472 56 E N 4.123 124.379 120.200 0.094 0.000 2.141 56 E HA 0.094 4.443 4.350 -0.002 0.000 0.259 56 E C -1.183 175.259 176.600 -0.264 0.000 0.883 56 E CA -0.671 55.610 56.400 -0.199 0.000 0.744 56 E CB 1.138 30.762 29.700 -0.128 0.000 1.150 56 E HN 0.662 nan 8.360 nan 0.000 0.420 57 Q N 3.886 123.522 119.800 -0.273 0.000 2.295 57 Q HA 0.118 4.457 4.340 -0.002 0.000 0.259 57 Q C -0.942 174.968 176.000 -0.150 0.000 0.976 57 Q CA -0.002 55.692 55.803 -0.180 0.000 0.923 57 Q CB 0.854 29.520 28.738 -0.120 0.000 1.185 57 Q HN 0.518 nan 8.270 nan 0.000 0.410 58 Q N 3.743 123.531 119.800 -0.020 0.000 2.330 58 Q HA 0.497 4.836 4.340 -0.002 0.000 0.269 58 Q C -1.058 175.096 176.000 0.256 0.000 1.022 58 Q CA -0.562 55.344 55.803 0.171 0.000 0.796 58 Q CB 2.288 31.245 28.738 0.365 0.000 1.271 58 Q HN 0.463 nan 8.270 nan 0.000 0.450 59 R N 2.192 122.848 120.500 0.261 0.000 2.621 59 R HA 0.614 4.953 4.340 -0.002 0.000 0.292 59 R C -1.507 175.016 176.300 0.370 0.000 0.969 59 R CA -0.566 55.627 56.100 0.155 0.000 0.887 59 R CB 1.743 32.057 30.300 0.022 0.000 1.180 59 R HN 0.736 nan 8.270 nan 0.000 0.450 60 W N 1.107 122.431 121.300 0.040 0.000 2.959 60 W HA 0.546 5.205 4.660 -0.002 0.000 0.358 60 W C -1.871 174.646 176.519 -0.003 0.000 1.228 60 W CA -0.988 56.381 57.345 0.040 0.000 1.183 60 W CB 1.093 30.622 29.460 0.114 0.000 1.467 60 W HN 0.210 nan 8.180 nan 0.000 0.578 61 K N 1.945 122.444 120.400 0.165 0.000 2.482 61 K HA 0.632 4.951 4.320 -0.002 0.000 0.251 61 K C -1.841 174.769 176.600 0.017 0.000 0.936 61 K CA -0.699 55.582 56.287 -0.011 0.000 0.791 61 K CB 1.659 34.132 32.500 -0.044 0.000 1.213 61 K HN 0.716 nan 8.250 nan 0.000 0.428 62 L N 3.734 124.923 121.223 -0.056 0.000 2.385 62 L HA 0.323 4.662 4.340 -0.002 0.000 0.273 62 L C 0.669 177.477 176.870 -0.105 0.000 0.990 62 L CA -0.915 53.840 54.840 -0.140 0.000 0.821 62 L CB 1.771 43.697 42.059 -0.222 0.000 1.279 62 L HN 0.639 nan 8.230 nan 0.000 0.412 63 N N 0.503 119.144 118.700 -0.097 0.000 2.223 63 N HA -0.151 4.587 4.740 -0.002 0.000 0.185 63 N C 1.795 177.295 175.510 -0.016 0.000 1.016 63 N CA 1.488 54.507 53.050 -0.051 0.000 0.863 63 N CB 0.028 38.494 38.487 -0.035 0.000 0.983 63 N HN 0.704 nan 8.380 nan 0.000 0.429 64 S N -0.331 115.352 115.700 -0.029 0.000 2.507 64 S HA 0.030 4.499 4.470 -0.002 0.000 0.235 64 S C 1.441 176.088 174.600 0.079 0.000 0.988 64 S CA 0.450 58.669 58.200 0.031 0.000 0.944 64 S CB -0.261 62.963 63.200 0.040 0.000 0.762 64 S HN 0.256 nan 8.310 nan 0.000 0.526 65 L N 0.340 121.609 121.223 0.077 0.000 2.700 65 L HA 0.407 4.746 4.340 -0.002 0.000 0.234 65 L C 0.507 177.521 176.870 0.239 0.000 1.156 65 L CA -0.174 54.768 54.840 0.171 0.000 0.946 65 L CB -0.151 42.002 42.059 0.158 0.000 1.216 65 L HN 0.289 nan 8.230 nan 0.000 0.493 66 M N 0.271 119.951 119.600 0.134 0.000 2.250 66 M HA 0.239 4.718 4.480 -0.002 0.000 0.344 66 M C -0.731 175.739 176.300 0.284 0.000 1.150 66 M CA 0.113 55.457 55.300 0.072 0.000 1.147 66 M CB 0.936 33.527 32.600 -0.015 0.000 1.498 66 M HN 0.137 nan 8.290 nan 0.000 0.461 67 W N 0.994 122.328 121.300 0.058 0.000 3.146 67 W HA 0.469 5.128 4.660 -0.002 0.000 0.319 67 W C -1.891 174.729 176.519 0.167 0.000 1.258 67 W CA -0.988 56.417 57.345 0.100 0.000 1.189 67 W CB 0.455 29.909 29.460 -0.010 0.000 1.412 67 W HN 0.397 nan 8.180 nan 0.000 0.567 68 D N 2.665 123.277 120.400 0.353 0.000 2.313 68 D HA 0.309 4.948 4.640 -0.002 0.000 0.239 68 D C -1.426 175.091 176.300 0.361 0.000 1.142 68 D CA -2.366 51.757 54.000 0.204 0.000 0.847 68 D CB 1.929 42.825 40.800 0.161 0.000 1.082 68 D HN 0.068 nan 8.370 nan 0.000 0.480 69 P HA -0.147 nan 4.420 nan 0.000 0.217 69 P C 0.721 178.144 177.300 0.205 0.000 1.151 69 P CA 1.003 64.244 63.100 0.235 0.000 0.849 69 P CB 0.325 31.988 31.700 -0.063 0.000 0.787 70 N N -0.541 118.218 118.700 0.099 0.000 2.289 70 N HA -0.132 4.607 4.740 -0.002 0.000 0.184 70 N C 1.402 176.928 175.510 0.027 0.000 1.016 70 N CA 0.972 54.050 53.050 0.048 0.000 0.872 70 N CB -0.668 37.827 38.487 0.012 0.000 0.973 70 N HN 0.342 nan 8.380 nan 0.000 0.433 71 E N -1.129 119.095 120.200 0.040 0.000 2.511 71 E HA -0.016 4.333 4.350 -0.002 0.000 0.196 71 E C -0.334 176.018 176.600 -0.413 0.000 1.066 71 E CA 0.364 56.663 56.400 -0.168 0.000 0.871 71 E CB 0.169 29.752 29.700 -0.195 0.000 0.863 71 E HN 0.455 nan 8.360 nan 0.000 0.520 72 Y N -0.743 119.599 120.300 0.070 0.000 2.685 72 Y HA 0.273 4.822 4.550 -0.002 0.000 0.284 72 Y C 0.685 176.606 175.900 0.034 0.000 0.944 72 Y CA -0.347 57.769 58.100 0.026 0.000 1.107 72 Y CB 1.250 39.702 38.460 -0.014 0.000 1.188 72 Y HN -0.003 nan 8.280 nan 0.000 0.635 73 G N 1.343 110.207 108.800 0.106 0.000 2.305 73 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.287 73 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.287 73 G C 0.358 175.313 174.900 0.092 0.000 1.036 73 G CA 0.677 45.821 45.100 0.073 0.000 0.887 73 G HN 0.832 nan 8.290 nan 0.000 0.505 74 N N -2.115 116.649 118.700 0.106 0.000 2.725 74 N HA -0.191 4.548 4.740 -0.002 0.000 0.249 74 N C 0.398 175.984 175.510 0.125 0.000 1.103 74 N CA 0.713 53.815 53.050 0.087 0.000 0.707 74 N CB -0.778 37.733 38.487 0.040 0.000 1.043 74 N HN 0.697 nan 8.380 nan 0.000 0.553 75 I N 0.978 121.677 120.570 0.215 0.000 2.452 75 I HA 0.021 4.190 4.170 -0.002 0.000 0.287 75 I C 1.790 178.170 176.117 0.438 0.000 1.079 75 I CA 0.225 61.689 61.300 0.275 0.000 1.387 75 I CB 0.880 39.015 38.000 0.224 0.000 1.404 75 I HN 0.215 nan 8.210 nan 0.000 0.522 76 T N 0.127 114.866 114.554 0.308 0.000 3.015 76 T HA 0.173 4.522 4.350 -0.002 0.000 0.250 76 T C 0.040 174.963 174.700 0.373 0.000 1.057 76 T CA -0.105 62.131 62.100 0.227 0.000 1.066 76 T CB -0.044 68.862 68.868 0.063 0.000 0.959 76 T HN 0.665 nan 8.240 nan 0.000 0.488 77 D N 0.736 121.384 120.400 0.414 0.000 2.643 77 D HA 0.581 5.220 4.640 -0.002 0.000 0.283 77 D C -0.899 175.624 176.300 0.371 0.000 1.242 77 D CA -1.254 52.956 54.000 0.350 0.000 0.863 77 D CB 0.878 41.748 40.800 0.116 0.000 1.382 77 D HN 0.318 nan 8.370 nan 0.000 0.444 78 F N -2.851 117.202 119.950 0.171 0.000 2.713 78 F HA 0.802 5.327 4.527 -0.002 0.000 0.311 78 F C -1.183 174.655 175.800 0.063 0.000 1.141 78 F CA -1.250 56.789 58.000 0.065 0.000 0.939 78 F CB 1.207 40.189 39.000 -0.031 0.000 1.325 78 F HN 0.181 nan 8.300 nan 0.000 0.453 79 R N 0.762 121.448 120.500 0.309 0.000 2.474 79 R HA 0.774 5.113 4.340 -0.002 0.000 0.295 79 R C -0.766 175.733 176.300 0.331 0.000 0.980 79 R CA -0.521 55.697 56.100 0.198 0.000 0.934 79 R CB 1.660 32.035 30.300 0.126 0.000 1.101 79 R HN 0.927 nan 8.270 nan 0.000 0.469 80 T N -0.016 114.678 114.554 0.233 0.000 2.889 80 T HA 0.278 4.627 4.350 -0.002 0.000 0.315 80 T C -1.016 173.735 174.700 0.084 0.000 1.291 80 T CA -0.589 61.651 62.100 0.233 0.000 1.028 80 T CB 1.154 70.291 68.868 0.449 0.000 1.235 80 T HN 0.493 nan 8.240 nan 0.000 0.491 81 S N 2.058 117.776 115.700 0.030 0.000 2.537 81 S HA 0.367 4.836 4.470 -0.002 0.000 0.286 81 S C 1.727 176.273 174.600 -0.091 0.000 1.299 81 S CA 0.235 58.421 58.200 -0.023 0.000 1.067 81 S CB 0.237 63.415 63.200 -0.037 0.000 0.864 81 S HN 0.969 nan 8.310 nan 0.000 0.494 82 A N 4.664 127.404 122.820 -0.133 0.000 2.131 82 A HA 0.066 4.385 4.320 -0.002 0.000 0.220 82 A C 2.180 179.634 177.584 -0.218 0.000 1.158 82 A CA 1.676 53.541 52.037 -0.287 0.000 0.665 82 A CB -1.021 17.634 19.000 -0.574 0.000 0.795 82 A HN 1.294 nan 8.150 nan 0.000 0.460 83 A N -0.716 122.014 122.820 -0.151 0.000 2.206 83 A HA 0.061 4.379 4.320 -0.002 0.000 0.211 83 A C 1.270 178.760 177.584 -0.157 0.000 1.158 83 A CA 1.276 53.237 52.037 -0.127 0.000 0.761 83 A CB -0.263 18.686 19.000 -0.085 0.000 0.801 83 A HN 0.393 nan 8.150 nan 0.000 0.473 84 D N -0.385 119.872 120.400 -0.238 0.000 2.354 84 D HA 0.177 4.816 4.640 -0.002 0.000 0.209 84 D C 0.678 176.684 176.300 -0.490 0.000 1.015 84 D CA 0.527 54.256 54.000 -0.451 0.000 0.867 84 D CB 0.150 40.531 40.800 -0.699 0.000 0.933 84 D HN 0.711 nan 8.370 nan 0.000 0.520 85 I N -4.522 115.922 120.570 -0.211 0.000 3.002 85 I HA 0.508 4.677 4.170 -0.002 0.000 0.310 85 I C -0.744 175.467 176.117 0.157 0.000 1.087 85 I CA -1.575 59.743 61.300 0.029 0.000 1.017 85 I CB 1.719 39.803 38.000 0.140 0.000 1.226 85 I HN -0.216 nan 8.210 nan 0.000 0.443 86 W N 4.017 125.402 121.300 0.142 0.000 2.190 86 W HA 0.536 5.196 4.660 -0.001 0.000 0.330 86 W C -0.365 176.215 176.519 0.103 0.000 1.299 86 W CA 0.664 58.092 57.345 0.138 0.000 1.215 86 W CB 0.965 30.598 29.460 0.288 0.000 1.147 86 W HN 0.783 nan 8.180 nan 0.000 0.563 87 T N 4.465 118.478 114.554 -0.902 0.000 2.909 87 T HA 0.544 4.892 4.350 -0.002 0.000 0.299 87 T C -2.649 171.029 174.700 -1.704 0.000 1.073 87 T CA -2.118 59.348 62.100 -1.056 0.000 0.999 87 T CB 1.642 70.200 68.868 -0.516 0.000 1.098 87 T HN 0.327 nan 8.240 nan 0.000 0.477 88 P HA 0.224 nan 4.420 nan 0.000 0.275 88 P C -0.234 176.826 177.300 -0.400 0.000 1.228 88 P CA -0.173 62.393 63.100 -0.889 0.000 0.786 88 P CB 0.553 31.949 31.700 -0.508 0.000 0.927 89 D N 2.196 122.512 120.400 -0.141 0.000 3.038 89 D HA 0.037 4.675 4.640 -0.002 0.000 0.243 89 D C 0.203 176.574 176.300 0.118 0.000 1.245 89 D CA -0.274 53.736 54.000 0.017 0.000 0.871 89 D CB -0.584 40.297 40.800 0.136 0.000 1.089 89 D HN 0.055 nan 8.370 nan 0.000 0.464 90 I N 1.189 121.807 120.570 0.080 0.000 2.598 90 I HA 0.101 4.270 4.170 -0.002 0.000 0.284 90 I C 0.601 176.816 176.117 0.164 0.000 1.140 90 I CA 0.237 61.620 61.300 0.139 0.000 1.420 90 I CB 0.253 38.327 38.000 0.124 0.000 1.387 90 I HN -0.010 nan 8.210 nan 0.000 0.553 91 T N 5.200 119.843 114.554 0.149 0.000 2.893 91 T HA 0.598 4.947 4.350 -0.002 0.000 0.293 91 T C -0.059 174.577 174.700 -0.107 0.000 1.027 91 T CA -0.602 61.555 62.100 0.094 0.000 0.988 91 T CB 1.959 70.938 68.868 0.185 0.000 1.043 91 T HN 0.676 nan 8.240 nan 0.000 0.461 92 A N 1.938 124.660 122.820 -0.163 0.000 2.404 92 A HA 0.392 4.711 4.320 -0.002 0.000 0.273 92 A C 0.422 177.860 177.584 -0.243 0.000 1.144 92 A CA -0.192 51.468 52.037 -0.628 0.000 0.806 92 A CB -0.295 18.371 19.000 -0.556 0.000 1.080 92 A HN 1.071 nan 8.150 nan 0.000 0.509 93 Y N 1.908 122.096 120.300 -0.187 0.000 2.516 93 Y HA -0.086 4.462 4.550 -0.002 0.000 0.291 93 Y C 1.854 177.759 175.900 0.009 0.000 1.131 93 Y CA 0.785 58.902 58.100 0.028 0.000 1.281 93 Y CB 0.361 38.855 38.460 0.058 0.000 1.013 93 Y HN 0.772 nan 8.280 nan 0.000 0.554 94 S N -0.759 114.979 115.700 0.064 0.000 2.624 94 S HA 0.141 4.610 4.470 -0.002 0.000 0.246 94 S C 0.139 174.805 174.600 0.109 0.000 1.072 94 S CA -0.624 57.630 58.200 0.090 0.000 1.045 94 S CB -0.431 62.826 63.200 0.095 0.000 0.851 94 S HN 0.184 nan 8.310 nan 0.000 0.480 95 S N 1.337 117.078 115.700 0.068 0.000 2.592 95 S HA 0.383 4.851 4.470 -0.002 0.000 0.271 95 S C 0.951 175.591 174.600 0.067 0.000 1.326 95 S CA 0.200 58.454 58.200 0.090 0.000 1.024 95 S CB 0.992 64.221 63.200 0.048 0.000 0.921 95 S HN 0.543 nan 8.310 nan 0.000 0.527 96 T N -1.113 113.478 114.554 0.062 0.000 3.044 96 T HA 0.367 4.716 4.350 -0.002 0.000 0.260 96 T C 0.439 175.149 174.700 0.017 0.000 1.019 96 T CA -0.543 61.575 62.100 0.030 0.000 0.921 96 T CB -0.104 68.773 68.868 0.015 0.000 1.053 96 T HN 0.631 nan 8.240 nan 0.000 0.533 97 R N 1.104 121.619 120.500 0.024 0.000 2.774 97 R HA 0.501 4.840 4.340 -0.002 0.000 0.272 97 R C -3.271 173.037 176.300 0.012 0.000 1.000 97 R CA -2.053 54.055 56.100 0.014 0.000 0.906 97 R CB 0.673 30.984 30.300 0.019 0.000 1.227 97 R HN 0.034 nan 8.270 nan 0.000 0.468 98 P HA 0.017 nan 4.420 nan 0.000 0.264 98 P C -0.144 177.165 177.300 0.015 0.000 1.193 98 P CA -0.201 62.896 63.100 -0.005 0.000 0.763 98 P CB 0.372 32.064 31.700 -0.013 0.000 0.810 99 V N 4.279 124.208 119.914 0.025 0.000 2.694 99 V HA -0.091 4.028 4.120 -0.002 0.000 0.306 99 V C 0.811 176.916 176.094 0.018 0.000 1.054 99 V CA 0.631 62.957 62.300 0.044 0.000 1.161 99 V CB -0.305 31.559 31.823 0.068 0.000 0.916 99 V HN 0.518 nan 8.190 nan 0.000 0.490 100 Q N 2.974 122.779 119.800 0.009 0.000 2.325 100 Q HA 0.479 4.818 4.340 -0.002 0.000 0.262 100 Q C -0.922 175.063 176.000 -0.025 0.000 0.968 100 Q CA -0.597 55.202 55.803 -0.006 0.000 0.877 100 Q CB 2.197 30.931 28.738 -0.006 0.000 1.253 100 Q HN 0.617 nan 8.270 nan 0.000 0.448 101 V N 4.916 124.818 119.914 -0.020 0.000 2.498 101 V HA 0.120 4.239 4.120 -0.002 0.000 0.279 101 V C 0.791 176.865 176.094 -0.033 0.000 1.048 101 V CA 0.142 62.424 62.300 -0.029 0.000 0.967 101 V CB 1.031 32.851 31.823 -0.004 0.000 0.988 101 V HN 0.797 nan 8.190 nan 0.000 0.473 102 L N 3.406 124.599 121.223 -0.050 0.000 2.609 102 L HA 0.229 4.568 4.340 -0.002 0.000 0.230 102 L C 0.877 177.720 176.870 -0.046 0.000 1.087 102 L CA 0.195 55.011 54.840 -0.041 0.000 0.874 102 L CB 0.414 42.453 42.059 -0.035 0.000 1.114 102 L HN 0.745 nan 8.230 nan 0.000 0.488 103 S N -0.469 115.193 115.700 -0.065 0.000 2.607 103 S HA 0.662 5.131 4.470 -0.002 0.000 0.303 103 S C -2.666 171.911 174.600 -0.039 0.000 1.086 103 S CA -1.441 56.711 58.200 -0.079 0.000 0.995 103 S CB 1.273 64.380 63.200 -0.156 0.000 1.084 103 S HN -0.140 nan 8.310 nan 0.000 0.507 104 P HA 0.130 nan 4.420 nan 0.000 0.268 104 P C -0.994 176.342 177.300 0.060 0.000 1.205 104 P CA -0.109 62.997 63.100 0.011 0.000 0.771 104 P CB 0.256 31.959 31.700 0.004 0.000 0.858 105 Q N 2.663 122.525 119.800 0.103 0.000 2.681 105 Q HA 0.381 4.720 4.340 -0.002 0.000 0.222 105 Q C -0.239 175.871 176.000 0.184 0.000 1.258 105 Q CA -0.039 55.904 55.803 0.233 0.000 1.014 105 Q CB 0.032 28.886 28.738 0.194 0.000 1.384 105 Q HN 0.490 nan 8.270 nan 0.000 0.570 106 I N 0.706 121.420 120.570 0.240 0.000 2.582 106 I HA 0.597 4.766 4.170 -0.002 0.000 0.292 106 I C -0.500 175.743 176.117 0.210 0.000 1.066 106 I CA -0.913 60.471 61.300 0.140 0.000 1.053 106 I CB 2.070 40.121 38.000 0.085 0.000 1.241 106 I HN 0.315 nan 8.210 nan 0.000 0.421 107 A N 5.282 128.162 122.820 0.101 0.000 2.322 107 A HA 0.889 5.208 4.320 -0.002 0.000 0.327 107 A C -0.893 176.683 177.584 -0.013 0.000 1.134 107 A CA -0.601 51.483 52.037 0.079 0.000 0.831 107 A CB 1.667 20.639 19.000 -0.046 0.000 1.288 107 A HN 0.416 nan 8.150 nan 0.000 0.472 108 V N 1.289 121.158 119.914 -0.075 0.000 2.384 108 V HA 0.437 4.556 4.120 -0.002 0.000 0.287 108 V C -0.479 175.461 176.094 -0.256 0.000 1.020 108 V CA -0.440 61.776 62.300 -0.141 0.000 0.850 108 V CB 1.255 33.021 31.823 -0.094 0.000 0.987 108 V HN 0.601 nan 8.190 nan 0.000 0.436 109 V N 4.142 123.805 119.914 -0.418 0.000 2.398 109 V HA 0.508 4.627 4.120 -0.002 0.000 0.286 109 V C 0.349 176.273 176.094 -0.284 0.000 1.026 109 V CA -0.243 61.787 62.300 -0.451 0.000 0.868 109 V CB 1.917 33.303 31.823 -0.729 0.000 0.982 109 V HN 0.926 nan 8.190 nan 0.000 0.443 110 T N 2.423 116.852 114.554 -0.209 0.000 2.925 110 T HA 0.295 4.644 4.350 -0.002 0.000 0.285 110 T C 1.148 175.513 174.700 -0.557 0.000 1.021 110 T CA -0.064 61.904 62.100 -0.220 0.000 1.042 110 T CB 1.171 69.890 68.868 -0.248 0.000 1.037 110 T HN 0.996 nan 8.240 nan 0.000 0.481 111 H N 0.853 119.352 119.070 -0.951 0.000 2.457 111 H HA -0.100 4.454 4.556 -0.002 0.000 0.297 111 H C 1.432 176.219 175.328 -0.902 0.000 1.092 111 H CA 1.941 56.920 56.048 -1.782 0.000 1.309 111 H CB -0.149 28.766 29.762 -1.412 0.000 1.382 111 H HN 0.560 nan 8.280 nan 0.000 0.535 112 D N -0.286 119.426 120.400 -1.146 0.000 2.363 112 D HA 0.038 4.677 4.640 -0.002 0.000 0.226 112 D C 1.746 177.811 176.300 -0.392 0.000 1.020 112 D CA 0.729 54.316 54.000 -0.688 0.000 0.892 112 D CB -0.421 40.010 40.800 -0.614 0.000 0.900 112 D HN 0.707 nan 8.370 nan 0.000 0.531 113 G N -0.702 107.882 108.800 -0.360 0.000 2.176 113 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.232 113 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.232 113 G C 0.253 175.026 174.900 -0.211 0.000 0.986 113 G CA 0.131 45.114 45.100 -0.194 0.000 0.643 113 G HN 0.426 nan 8.290 nan 0.000 0.522 114 S N -0.311 115.226 115.700 -0.272 0.000 2.580 114 S HA 0.609 5.078 4.470 -0.002 0.000 0.274 114 S C 0.270 174.641 174.600 -0.382 0.000 1.329 114 S CA -0.153 57.869 58.200 -0.298 0.000 1.036 114 S CB 2.379 65.425 63.200 -0.257 0.000 0.919 114 S HN 0.813 nan 8.310 nan 0.000 0.515 115 V N 3.824 123.384 119.914 -0.590 0.000 2.656 115 V HA 0.486 4.605 4.120 -0.002 0.000 0.307 115 V C -0.360 175.343 176.094 -0.651 0.000 1.051 115 V CA -0.554 61.311 62.300 -0.725 0.000 0.893 115 V CB 1.864 32.953 31.823 -1.223 0.000 0.999 115 V HN 0.830 nan 8.190 nan 0.000 0.426 116 M N 4.963 124.332 119.600 -0.384 0.000 2.190 116 M HA 0.565 5.044 4.480 -0.002 0.000 0.312 116 M C -2.116 174.161 176.300 -0.039 0.000 0.990 116 M CA -0.502 54.672 55.300 -0.210 0.000 0.927 116 M CB 1.775 34.292 32.600 -0.137 0.000 1.571 116 M HN 0.692 nan 8.290 nan 0.000 0.427 117 F N 6.594 126.459 119.950 -0.143 0.000 2.536 117 F HA 0.588 5.113 4.527 -0.003 0.000 0.322 117 F C -1.438 174.352 175.800 -0.017 0.000 1.144 117 F CA -1.044 56.935 58.000 -0.035 0.000 0.924 117 F CB 1.044 40.113 39.000 0.115 0.000 1.181 117 F HN 0.452 nan 8.300 nan 0.000 0.438 118 I N 8.209 128.498 120.570 -0.467 0.000 2.782 118 I HA 0.248 4.417 4.170 -0.002 0.000 0.279 118 I C -2.535 173.227 176.117 -0.592 0.000 1.247 118 I CA -1.645 59.382 61.300 -0.455 0.000 1.062 118 I CB 0.951 38.793 38.000 -0.262 0.000 1.421 118 I HN 0.314 nan 8.210 nan 0.000 0.558 119 P HA 0.266 nan 4.420 nan 0.000 0.281 119 P C -0.296 176.831 177.300 -0.287 0.000 1.252 119 P CA -0.108 62.674 63.100 -0.530 0.000 0.778 119 P CB 1.422 32.808 31.700 -0.523 0.000 0.895 120 A N 4.105 126.791 122.820 -0.225 0.000 2.328 120 A HA 0.457 4.776 4.320 -0.002 0.000 0.284 120 A C -0.090 177.400 177.584 -0.157 0.000 1.160 120 A CA -0.282 51.704 52.037 -0.086 0.000 0.818 120 A CB 0.309 19.297 19.000 -0.019 0.000 1.087 120 A HN 0.584 nan 8.150 nan 0.000 0.504 121 Q N 0.864 120.479 119.800 -0.309 0.000 2.389 121 Q HA 0.452 4.791 4.340 -0.002 0.000 0.277 121 Q C -0.838 174.947 176.000 -0.358 0.000 1.082 121 Q CA -0.754 54.838 55.803 -0.353 0.000 0.810 121 Q CB 2.940 31.416 28.738 -0.437 0.000 1.374 121 Q HN 0.774 nan 8.270 nan 0.000 0.422 122 R N 2.087 122.499 120.500 -0.147 0.000 2.295 122 R HA 0.513 4.852 4.340 -0.002 0.000 0.324 122 R C -1.592 174.737 176.300 0.049 0.000 0.968 122 R CA -0.568 55.507 56.100 -0.042 0.000 0.837 122 R CB 0.745 31.039 30.300 -0.010 0.000 1.133 122 R HN 0.544 nan 8.270 nan 0.000 0.450 123 L N 2.678 124.009 121.223 0.180 0.000 2.362 123 L HA 0.457 4.796 4.340 -0.002 0.000 0.275 123 L C -1.150 175.889 176.870 0.281 0.000 0.998 123 L CA 0.001 55.008 54.840 0.277 0.000 0.820 123 L CB 2.381 44.730 42.059 0.483 0.000 1.270 123 L HN 0.492 nan 8.230 nan 0.000 0.415 124 S N 5.006 120.825 115.700 0.199 0.000 2.433 124 S HA 0.769 5.238 4.470 -0.002 0.000 0.310 124 S C -0.845 173.867 174.600 0.186 0.000 1.097 124 S CA -0.351 57.922 58.200 0.121 0.000 1.103 124 S CB 0.359 63.583 63.200 0.039 0.000 0.992 124 S HN 0.507 nan 8.310 nan 0.000 0.469 125 F N 0.182 120.130 119.950 -0.004 0.000 2.664 125 F HA 0.692 5.217 4.527 -0.002 0.000 0.317 125 F C -0.765 175.026 175.800 -0.015 0.000 1.108 125 F CA -1.677 56.310 58.000 -0.021 0.000 0.957 125 F CB 0.922 39.891 39.000 -0.051 0.000 1.365 125 F HN 0.248 nan 8.300 nan 0.000 0.475 126 M N 2.669 122.331 119.600 0.103 0.000 2.227 126 M HA 0.381 4.860 4.480 -0.002 0.000 0.349 126 M C -0.830 175.462 176.300 -0.014 0.000 1.443 126 M CA 0.057 55.364 55.300 0.011 0.000 1.110 126 M CB 0.574 33.220 32.600 0.077 0.000 1.773 126 M HN 0.735 nan 8.290 nan 0.000 0.463 127 c N 3.894 122.422 118.600 -0.119 0.000 3.018 127 c HA 0.234 4.802 4.570 -0.002 0.000 0.413 127 c C -1.272 172.787 174.090 -0.052 0.000 1.015 127 c CA -1.032 55.247 56.329 -0.083 0.000 1.233 127 c CB 1.055 43.404 42.510 -0.268 0.000 1.630 127 c HN 0.883 nan 8.230 nan 0.000 0.532 128 D N 6.965 127.363 120.400 -0.003 0.000 2.352 128 D HA 0.340 4.979 4.640 -0.002 0.000 0.245 128 D C -1.407 174.890 176.300 -0.005 0.000 1.224 128 D CA -1.485 52.511 54.000 -0.007 0.000 0.879 128 D CB 1.517 42.315 40.800 -0.003 0.000 1.057 128 D HN 0.554 nan 8.370 nan 0.000 0.491 129 P HA 0.070 nan 4.420 nan 0.000 0.253 129 P C -0.135 177.118 177.300 -0.078 0.000 1.459 129 P CA -0.274 62.805 63.100 -0.035 0.000 0.908 129 P CB -0.201 31.514 31.700 0.024 0.000 1.470 130 T N 0.590 115.110 114.554 -0.056 0.000 2.934 130 T HA 0.304 4.653 4.350 -0.002 0.000 0.306 130 T C 1.541 176.188 174.700 -0.088 0.000 1.042 130 T CA 1.519 63.586 62.100 -0.054 0.000 1.145 130 T CB 0.002 68.848 68.868 -0.035 0.000 0.982 130 T HN 0.388 nan 8.240 nan 0.000 0.544 131 G N 1.835 110.590 108.800 -0.076 0.000 2.217 131 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.246 131 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.246 131 G C 1.134 175.963 174.900 -0.119 0.000 0.990 131 G CA 0.264 45.311 45.100 -0.089 0.000 0.627 131 G HN 0.708 nan 8.290 nan 0.000 0.522 132 V N 2.185 122.010 119.914 -0.149 0.000 2.469 132 V HA -0.065 4.054 4.120 -0.002 0.000 0.251 132 V C 2.147 178.225 176.094 -0.026 0.000 1.064 132 V CA 3.067 65.269 62.300 -0.163 0.000 1.066 132 V CB -0.200 31.549 31.823 -0.123 0.000 0.667 132 V HN 0.713 nan 8.190 nan 0.000 0.461 133 D N -0.319 120.078 120.400 -0.006 0.000 2.370 133 D HA 0.098 4.737 4.640 -0.002 0.000 0.230 133 D C 0.636 176.931 176.300 -0.008 0.000 1.143 133 D CA 0.639 54.645 54.000 0.009 0.000 0.834 133 D CB -0.166 40.644 40.800 0.016 0.000 0.944 133 D HN 0.596 nan 8.370 nan 0.000 0.504 134 S N -1.607 114.079 115.700 -0.025 0.000 2.759 134 S HA 0.356 4.825 4.470 -0.002 0.000 0.310 134 S C 0.825 175.409 174.600 -0.026 0.000 1.123 134 S CA -0.782 57.403 58.200 -0.025 0.000 0.959 134 S CB 2.186 65.366 63.200 -0.032 0.000 1.172 134 S HN -0.052 nan 8.310 nan 0.000 0.539 135 E N -0.034 120.153 120.200 -0.021 0.000 2.216 135 E HA -0.076 4.273 4.350 -0.002 0.000 0.192 135 E C 1.219 177.804 176.600 -0.025 0.000 0.988 135 E CA 0.842 57.232 56.400 -0.017 0.000 0.834 135 E CB -0.010 29.683 29.700 -0.013 0.000 0.772 135 E HN 0.710 nan 8.360 nan 0.000 0.479 136 E N -0.365 119.814 120.200 -0.034 0.000 2.158 136 E HA 0.072 4.421 4.350 -0.002 0.000 0.191 136 E C 0.883 177.444 176.600 -0.064 0.000 0.982 136 E CA 0.644 57.020 56.400 -0.040 0.000 0.823 136 E CB 0.039 29.716 29.700 -0.039 0.000 0.766 136 E HN 0.310 nan 8.360 nan 0.000 0.468 137 G N 0.156 108.902 108.800 -0.090 0.000 2.782 137 G HA2 0.006 3.965 3.960 -0.002 0.000 0.228 137 G HA3 0.006 3.965 3.960 -0.002 0.000 0.228 137 G C -0.262 174.496 174.900 -0.237 0.000 1.372 137 G CA -0.626 44.374 45.100 -0.168 0.000 0.862 137 G HN 0.558 nan 8.290 nan 0.000 0.547 138 A N -0.911 121.632 122.820 -0.461 0.000 2.311 138 A HA 0.937 5.256 4.320 -0.002 0.000 0.334 138 A C 0.322 177.708 177.584 -0.330 0.000 1.139 138 A CA 0.595 52.362 52.037 -0.450 0.000 0.830 138 A CB 1.525 20.132 19.000 -0.655 0.000 1.234 138 A HN 1.602 nan 8.150 nan 0.000 0.483 139 T N 0.518 115.010 114.554 -0.103 0.000 2.824 139 T HA 0.553 4.902 4.350 -0.002 0.000 0.282 139 T C -0.912 173.874 174.700 0.143 0.000 0.993 139 T CA -0.183 61.945 62.100 0.047 0.000 0.967 139 T CB 0.775 69.657 68.868 0.024 0.000 0.960 139 T HN 0.708 nan 8.240 nan 0.000 0.441 140 c N 2.430 121.179 118.600 0.248 0.000 2.797 140 c HA 0.929 5.498 4.570 -0.002 0.000 0.306 140 c C -0.228 173.974 174.090 0.186 0.000 1.207 140 c CA -0.681 55.808 56.329 0.266 0.000 1.507 140 c CB 1.100 43.855 42.510 0.407 0.000 2.028 140 c HN 1.062 nan 8.230 nan 0.000 0.475 141 A N 1.769 124.681 122.820 0.154 0.000 2.374 141 A HA 0.853 5.172 4.320 -0.002 0.000 0.305 141 A C -1.263 176.290 177.584 -0.051 0.000 1.053 141 A CA -0.461 51.591 52.037 0.025 0.000 0.726 141 A CB 1.494 20.511 19.000 0.028 0.000 1.229 141 A HN 1.293 nan 8.150 nan 0.000 0.431 142 V N 2.915 122.683 119.914 -0.243 0.000 2.686 142 V HA 0.559 4.678 4.120 -0.002 0.000 0.306 142 V C -1.027 174.859 176.094 -0.346 0.000 1.065 142 V CA -0.716 61.339 62.300 -0.408 0.000 0.894 142 V CB 1.885 33.143 31.823 -0.941 0.000 1.004 142 V HN 0.872 nan 8.190 nan 0.000 0.424 143 K N 6.205 126.435 120.400 -0.283 0.000 2.185 143 K HA 0.573 4.892 4.320 -0.002 0.000 0.269 143 K C -1.416 174.900 176.600 -0.473 0.000 0.987 143 K CA -0.172 56.026 56.287 -0.149 0.000 0.865 143 K CB 1.787 34.355 32.500 0.113 0.000 1.090 143 K HN 0.577 nan 8.250 nan 0.000 0.450 144 F N 0.300 120.082 119.950 -0.280 0.000 2.492 144 F HA 0.641 5.166 4.527 -0.002 0.000 0.327 144 F C 0.871 176.428 175.800 -0.405 0.000 1.079 144 F CA -0.352 57.428 58.000 -0.367 0.000 0.967 144 F CB 2.392 41.363 39.000 -0.049 0.000 1.169 144 F HN 0.660 nan 8.300 nan 0.000 0.472 145 G N 0.207 108.781 108.800 -0.377 0.000 2.349 145 G HA2 0.344 4.303 3.960 -0.002 0.000 0.294 145 G HA3 0.344 4.303 3.960 -0.002 0.000 0.294 145 G C -1.688 173.322 174.900 0.182 0.000 1.380 145 G CA -0.918 44.177 45.100 -0.009 0.000 0.811 145 G HN 0.622 nan 8.290 nan 0.000 0.519 146 S N -0.572 115.328 115.700 0.333 0.000 2.562 146 S HA 0.167 4.636 4.470 -0.002 0.000 0.281 146 S C 0.968 175.871 174.600 0.505 0.000 1.333 146 S CA 0.021 58.454 58.200 0.389 0.000 1.052 146 S CB 0.327 63.761 63.200 0.390 0.000 0.884 146 S HN 0.594 nan 8.310 nan 0.000 0.506 147 W N 4.300 125.752 121.300 0.253 0.000 2.494 147 W HA 0.003 4.663 4.660 0.001 0.000 0.286 147 W C 1.297 177.866 176.519 0.084 0.000 1.218 147 W CA 1.397 58.859 57.345 0.194 0.000 1.313 147 W CB 0.060 29.593 29.460 0.121 0.000 1.105 147 W HN 0.719 nan 8.180 nan 0.000 0.561 148 V N -3.309 116.670 119.914 0.108 0.000 3.604 148 V HA 0.251 4.370 4.120 -0.002 0.000 0.277 148 V C -0.349 175.664 176.094 -0.134 0.000 1.399 148 V CA -0.110 62.120 62.300 -0.116 0.000 1.034 148 V CB -0.869 30.849 31.823 -0.175 0.000 0.824 148 V HN -0.064 nan 8.190 nan 0.000 0.439 149 Y N 2.603 122.987 120.300 0.141 0.000 2.323 149 Y HA 0.695 5.243 4.550 -0.002 0.000 0.331 149 Y C 1.139 177.106 175.900 0.111 0.000 1.092 149 Y CA -0.047 58.127 58.100 0.123 0.000 1.150 149 Y CB 1.631 40.171 38.460 0.134 0.000 1.200 149 Y HN 0.302 nan 8.280 nan 0.000 0.472 150 S N 0.687 116.486 115.700 0.165 0.000 2.661 150 S HA 0.293 4.762 4.470 -0.002 0.000 0.265 150 S C 1.526 176.016 174.600 -0.183 0.000 1.225 150 S CA -0.232 57.805 58.200 -0.271 0.000 0.986 150 S CB 0.889 63.708 63.200 -0.634 0.000 1.008 150 S HN 0.920 nan 8.310 nan 0.000 0.565 151 G N -0.182 108.373 108.800 -0.408 0.000 2.448 151 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.219 151 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.219 151 G C 0.753 175.642 174.900 -0.019 0.000 1.127 151 G CA 0.362 45.337 45.100 -0.208 0.000 0.766 151 G HN 0.614 nan 8.290 nan 0.000 0.552 152 F N 0.639 120.523 119.950 -0.109 0.000 2.661 152 F HA 0.219 4.745 4.527 -0.002 0.000 0.298 152 F C 2.264 178.046 175.800 -0.029 0.000 1.137 152 F CA 0.310 58.276 58.000 -0.056 0.000 1.454 152 F CB 0.083 39.051 39.000 -0.054 0.000 1.103 152 F HN 0.221 nan 8.300 nan 0.000 0.577 153 E N -0.696 119.594 120.200 0.151 0.000 2.288 153 E HA 0.272 4.621 4.350 -0.002 0.000 0.200 153 E C 0.273 176.847 176.600 -0.043 0.000 0.880 153 E CA 0.401 56.833 56.400 0.054 0.000 0.971 153 E CB 0.802 30.574 29.700 0.119 0.000 0.954 153 E HN 0.053 nan 8.360 nan 0.000 0.489 154 I N 1.855 122.426 120.570 0.002 0.000 2.411 154 I HA 0.241 4.410 4.170 -0.002 0.000 0.284 154 I C -1.043 175.111 176.117 0.061 0.000 1.012 154 I CA -0.792 60.516 61.300 0.012 0.000 1.119 154 I CB 1.500 39.520 38.000 0.034 0.000 1.261 154 I HN -0.032 nan 8.210 nan 0.000 0.448 155 D N 7.579 128.016 120.400 0.062 0.000 2.232 155 D HA 0.438 5.076 4.640 -0.002 0.000 0.242 155 D C -0.691 175.656 176.300 0.079 0.000 1.093 155 D CA -0.145 53.897 54.000 0.070 0.000 0.845 155 D CB 1.345 42.186 40.800 0.070 0.000 1.124 155 D HN 0.316 nan 8.370 nan 0.000 0.467 156 L N 3.547 124.820 121.223 0.084 0.000 2.325 156 L HA 0.487 4.826 4.340 -0.002 0.000 0.279 156 L C 0.629 177.545 176.870 0.076 0.000 1.054 156 L CA -0.556 54.337 54.840 0.089 0.000 0.804 156 L CB 1.125 43.247 42.059 0.105 0.000 1.200 156 L HN 0.199 nan 8.230 nan 0.000 0.436 157 K N 1.011 121.453 120.400 0.070 0.000 2.512 157 K HA 0.574 4.893 4.320 -0.002 0.000 0.263 157 K C -0.850 175.780 176.600 0.049 0.000 0.966 157 K CA -0.752 55.570 56.287 0.058 0.000 0.851 157 K CB 2.717 35.248 32.500 0.051 0.000 1.395 157 K HN 0.667 nan 8.250 nan 0.000 0.440 158 T N -2.454 112.126 114.554 0.044 0.000 2.912 158 T HA 0.287 4.635 4.350 -0.002 0.000 0.288 158 T C 0.199 174.914 174.700 0.026 0.000 1.030 158 T CA -0.703 61.417 62.100 0.034 0.000 1.020 158 T CB 1.464 70.360 68.868 0.048 0.000 1.056 158 T HN 0.332 nan 8.240 nan 0.000 0.480 159 D N 0.631 121.041 120.400 0.017 0.000 2.162 159 D HA 0.104 4.743 4.640 -0.002 0.000 0.203 159 D C 0.913 177.223 176.300 0.016 0.000 0.967 159 D CA 1.221 55.229 54.000 0.013 0.000 0.840 159 D CB 0.307 41.110 40.800 0.006 0.000 0.972 159 D HN 0.701 nan 8.370 nan 0.000 0.482 160 T N -0.459 114.106 114.554 0.020 0.000 2.896 160 T HA 0.240 4.589 4.350 -0.002 0.000 0.297 160 T C -0.682 174.035 174.700 0.028 0.000 1.108 160 T CA -0.728 61.384 62.100 0.021 0.000 1.004 160 T CB 1.869 70.748 68.868 0.018 0.000 1.159 160 T HN -0.136 nan 8.240 nan 0.000 0.499 161 D N 1.255 121.670 120.400 0.025 0.000 2.339 161 D HA 0.087 4.726 4.640 -0.002 0.000 0.217 161 D C 0.140 176.452 176.300 0.022 0.000 1.050 161 D CA 0.172 54.188 54.000 0.026 0.000 0.856 161 D CB 0.218 41.030 40.800 0.021 0.000 0.922 161 D HN 0.263 nan 8.370 nan 0.000 0.518 162 Q N 0.944 120.757 119.800 0.021 0.000 2.303 162 Q HA 0.310 4.649 4.340 -0.002 0.000 0.257 162 Q C -0.318 175.698 176.000 0.026 0.000 0.941 162 Q CA -0.700 55.113 55.803 0.017 0.000 0.931 162 Q CB 2.313 31.059 28.738 0.014 0.000 1.215 162 Q HN 0.036 nan 8.270 nan 0.000 0.437 163 V N 2.680 122.606 119.914 0.021 0.000 2.637 163 V HA -0.055 4.064 4.120 -0.002 0.000 0.296 163 V C 0.492 176.605 176.094 0.031 0.000 1.046 163 V CA -0.229 62.092 62.300 0.035 0.000 1.066 163 V CB 0.822 32.649 31.823 0.007 0.000 0.968 163 V HN 0.618 nan 8.190 nan 0.000 0.483 164 D N 4.320 124.748 120.400 0.047 0.000 2.358 164 D HA 0.158 4.797 4.640 -0.002 0.000 0.258 164 D C 0.445 176.775 176.300 0.049 0.000 1.223 164 D CA 0.205 54.231 54.000 0.044 0.000 0.886 164 D CB 0.798 41.627 40.800 0.050 0.000 1.120 164 D HN 0.462 nan 8.370 nan 0.000 0.482 165 L N 2.877 124.125 121.223 0.042 0.000 2.769 165 L HA 0.054 4.393 4.340 -0.002 0.000 0.240 165 L C 2.077 179.003 176.870 0.092 0.000 1.163 165 L CA -0.104 54.771 54.840 0.059 0.000 0.962 165 L CB 0.040 42.095 42.059 -0.007 0.000 1.258 165 L HN 0.339 nan 8.230 nan 0.000 0.513 166 S N -0.801 114.941 115.700 0.071 0.000 2.423 166 S HA -0.125 4.344 4.470 -0.002 0.000 0.231 166 S C 1.705 176.354 174.600 0.082 0.000 1.014 166 S CA 1.072 59.313 58.200 0.068 0.000 0.965 166 S CB -0.260 62.971 63.200 0.052 0.000 0.785 166 S HN 0.464 nan 8.310 nan 0.000 0.495 167 S N -0.576 115.172 115.700 0.080 0.000 2.582 167 S HA 0.298 4.767 4.470 -0.002 0.000 0.234 167 S C -0.040 174.608 174.600 0.080 0.000 0.961 167 S CA -0.846 57.392 58.200 0.064 0.000 0.953 167 S CB -0.795 62.421 63.200 0.026 0.000 0.800 167 S HN 0.518 nan 8.310 nan 0.000 0.471 168 Y N 2.868 123.179 120.300 0.018 0.000 2.511 168 Y HA 0.230 4.779 4.550 -0.002 0.000 0.332 168 Y C 0.208 176.173 175.900 0.108 0.000 1.177 168 Y CA -0.960 57.169 58.100 0.048 0.000 1.422 168 Y CB 0.175 38.659 38.460 0.040 0.000 1.271 168 Y HN 0.358 nan 8.280 nan 0.000 0.550 169 Y N 6.472 126.385 120.300 -0.645 0.000 2.605 169 Y HA 0.243 4.792 4.550 -0.001 0.000 0.336 169 Y C 1.006 176.806 175.900 -0.167 0.000 1.111 169 Y CA -0.532 57.351 58.100 -0.362 0.000 1.422 169 Y CB 0.481 38.701 38.460 -0.401 0.000 1.193 169 Y HN 0.806 nan 8.280 nan 0.000 0.526 170 A N 3.558 126.196 122.820 -0.303 0.000 2.024 170 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 170 A C 1.789 179.108 177.584 -0.443 0.000 1.164 170 A CA 1.958 53.843 52.037 -0.254 0.000 0.643 170 A CB -0.404 18.509 19.000 -0.146 0.000 0.806 170 A HN 0.646 nan 8.150 nan 0.000 0.451 171 S N -0.399 114.670 115.700 -1.052 0.000 2.601 171 S HA 0.238 4.707 4.470 -0.002 0.000 0.244 171 S C 0.553 174.796 174.600 -0.596 0.000 1.001 171 S CA 0.056 57.799 58.200 -0.761 0.000 0.984 171 S CB -0.071 62.775 63.200 -0.590 0.000 0.842 171 S HN 0.520 nan 8.310 nan 0.000 0.474 172 S N 1.786 117.209 115.700 -0.462 0.000 2.569 172 S HA 0.067 4.536 4.470 -0.002 0.000 0.274 172 S C 1.440 176.038 174.600 -0.003 0.000 1.353 172 S CA -0.135 58.079 58.200 0.023 0.000 1.023 172 S CB 0.412 63.690 63.200 0.130 0.000 0.876 172 S HN 0.200 nan 8.310 nan 0.000 0.540 173 K N 1.807 122.193 120.400 -0.024 0.000 2.211 173 K HA -0.028 4.291 4.320 -0.002 0.000 0.203 173 K C -0.312 176.011 176.600 -0.462 0.000 1.050 173 K CA 1.218 57.326 56.287 -0.298 0.000 0.945 173 K CB -0.241 31.970 32.500 -0.480 0.000 0.732 173 K HN 0.647 nan 8.250 nan 0.000 0.451 174 Y N 1.105 121.517 120.300 0.187 0.000 2.364 174 Y HA 0.191 4.740 4.550 -0.003 0.000 0.340 174 Y C 0.373 176.434 175.900 0.268 0.000 0.975 174 Y CA -1.461 56.786 58.100 0.246 0.000 1.089 174 Y CB 1.312 39.972 38.460 0.334 0.000 1.192 174 Y HN -0.012 nan 8.280 nan 0.000 0.454 175 E N 2.905 123.293 120.200 0.314 0.000 2.248 175 E HA 0.491 4.840 4.350 -0.002 0.000 0.272 175 E C -1.082 175.584 176.600 0.110 0.000 1.008 175 E CA -0.722 55.792 56.400 0.190 0.000 0.856 175 E CB 1.367 31.132 29.700 0.109 0.000 1.120 175 E HN 0.428 nan 8.360 nan 0.000 0.397 176 I N 3.984 124.489 120.570 -0.107 0.000 2.315 176 I HA 0.061 4.229 4.170 -0.002 0.000 0.291 176 I C 1.094 177.180 176.117 -0.050 0.000 1.006 176 I CA -0.402 60.820 61.300 -0.131 0.000 1.265 176 I CB 0.999 38.762 38.000 -0.395 0.000 1.387 176 I HN 0.781 nan 8.210 nan 0.000 0.475 177 L N 4.375 125.604 121.223 0.011 0.000 2.162 177 L HA 0.016 4.355 4.340 -0.002 0.000 0.205 177 L C 0.714 177.579 176.870 -0.008 0.000 1.086 177 L CA 0.750 55.592 54.840 0.004 0.000 0.778 177 L CB -0.210 41.857 42.059 0.013 0.000 0.928 177 L HN 0.795 nan 8.230 nan 0.000 0.446 178 S N -1.424 114.273 115.700 -0.004 0.000 2.567 178 S HA 0.762 5.231 4.470 -0.002 0.000 0.270 178 S C -1.057 173.534 174.600 -0.016 0.000 1.152 178 S CA -0.471 57.721 58.200 -0.013 0.000 0.835 178 S CB 2.328 65.526 63.200 -0.003 0.000 1.115 178 S HN 0.098 nan 8.310 nan 0.000 0.459 179 A N 1.529 124.333 122.820 -0.027 0.000 2.476 179 A HA 0.820 5.139 4.320 -0.002 0.000 0.280 179 A C -0.258 177.308 177.584 -0.029 0.000 1.081 179 A CA -0.331 51.684 52.037 -0.037 0.000 0.753 179 A CB 0.933 19.897 19.000 -0.060 0.000 1.248 179 A HN 1.672 nan 8.150 nan 0.000 0.424 180 T N -0.127 114.408 114.554 -0.031 0.000 2.924 180 T HA 0.778 5.127 4.350 -0.002 0.000 0.291 180 T C -0.705 173.974 174.700 -0.036 0.000 1.045 180 T CA -0.702 61.386 62.100 -0.020 0.000 1.015 180 T CB 1.676 70.539 68.868 -0.008 0.000 1.103 180 T HN 0.955 nan 8.240 nan 0.000 0.496 181 Q N 0.410 120.206 119.800 -0.008 0.000 2.294 181 Q HA 0.585 4.923 4.340 -0.002 0.000 0.264 181 Q C -1.600 174.418 176.000 0.031 0.000 0.992 181 Q CA -0.879 54.926 55.803 0.003 0.000 0.747 181 Q CB 1.656 30.433 28.738 0.065 0.000 1.262 181 Q HN 0.626 nan 8.270 nan 0.000 0.452 182 T N 2.066 116.637 114.554 0.029 0.000 2.841 182 T HA 0.383 4.732 4.350 -0.002 0.000 0.285 182 T C -0.585 174.146 174.700 0.052 0.000 0.991 182 T CA -0.735 61.387 62.100 0.036 0.000 0.966 182 T CB 1.524 70.407 68.868 0.025 0.000 0.962 182 T HN 0.576 nan 8.240 nan 0.000 0.438 183 R N 2.768 123.302 120.500 0.057 0.000 2.489 183 R HA 0.226 4.565 4.340 -0.002 0.000 0.287 183 R C -0.527 175.806 176.300 0.056 0.000 1.053 183 R CA 0.154 56.293 56.100 0.065 0.000 1.036 183 R CB 0.424 30.760 30.300 0.060 0.000 0.966 183 R HN 0.643 nan 8.270 nan 0.000 0.432 184 Q N 2.535 122.374 119.800 0.064 0.000 2.397 184 Q HA 0.422 4.760 4.340 -0.002 0.000 0.275 184 Q C -1.375 174.654 176.000 0.048 0.000 1.090 184 Q CA -1.102 54.732 55.803 0.052 0.000 0.809 184 Q CB 3.048 31.817 28.738 0.051 0.000 1.362 184 Q HN 0.362 nan 8.270 nan 0.000 0.431 185 V N 1.628 121.560 119.914 0.030 0.000 2.459 185 V HA 0.437 4.556 4.120 -0.002 0.000 0.295 185 V C -0.591 175.492 176.094 -0.018 0.000 1.029 185 V CA -0.624 61.677 62.300 0.001 0.000 0.874 185 V CB 1.686 33.515 31.823 0.010 0.000 0.985 185 V HN 0.711 nan 8.190 nan 0.000 0.438 186 Q N 2.309 122.059 119.800 -0.084 0.000 2.413 186 Q HA 0.532 4.871 4.340 -0.002 0.000 0.276 186 Q C -1.532 174.307 176.000 -0.268 0.000 1.099 186 Q CA -0.719 54.997 55.803 -0.146 0.000 0.814 186 Q CB 2.171 30.772 28.738 -0.229 0.000 1.379 186 Q HN 0.836 nan 8.270 nan 0.000 0.436 187 H N 1.661 120.627 119.070 -0.174 0.000 2.538 187 H HA 0.309 4.864 4.556 -0.002 0.000 0.353 187 H C -1.297 173.877 175.328 -0.257 0.000 1.109 187 H CA -0.412 55.588 56.048 -0.080 0.000 1.192 187 H CB 1.173 30.919 29.762 -0.026 0.000 1.555 187 H HN 0.602 nan 8.280 nan 0.000 0.518 188 Y N 0.260 120.614 120.300 0.090 0.000 2.387 188 Y HA 0.007 4.555 4.550 -0.002 0.000 0.330 188 Y C 1.841 177.761 175.900 0.034 0.000 1.133 188 Y CA -0.456 57.641 58.100 -0.005 0.000 1.152 188 Y CB 1.576 39.958 38.460 -0.130 0.000 1.215 188 Y HN 0.656 nan 8.280 nan 0.000 0.466 189 S N -0.393 115.397 115.700 0.149 0.000 2.383 189 S HA -0.254 4.215 4.470 -0.002 0.000 0.229 189 S C 1.955 176.606 174.600 0.085 0.000 1.030 189 S CA 1.364 59.617 58.200 0.089 0.000 1.002 189 S CB -1.288 61.943 63.200 0.052 0.000 0.829 189 S HN 0.945 nan 8.310 nan 0.000 0.467 190 C N 0.792 120.141 119.300 0.081 0.000 2.403 190 C HA 0.170 4.628 4.460 -0.002 0.000 0.282 190 C C 1.235 176.269 174.990 0.072 0.000 1.297 190 C CA -0.962 58.084 59.018 0.047 0.000 1.785 190 C CB -2.260 25.478 27.740 -0.003 0.000 1.963 190 C HN 0.644 nan 8.230 nan 0.000 0.507 191 C N 0.665 120.042 119.300 0.128 0.000 2.482 191 C HA 0.523 4.982 4.460 -0.002 0.000 0.317 191 C C -1.330 173.779 174.990 0.198 0.000 1.197 191 C CA -0.564 58.553 59.018 0.164 0.000 1.432 191 C CB 1.583 29.457 27.740 0.223 0.000 2.062 191 C HN 0.299 nan 8.230 nan 0.000 0.471 192 P HA 0.036 nan 4.420 nan 0.000 0.227 192 P C -0.065 177.336 177.300 0.169 0.000 1.161 192 P CA 0.944 64.148 63.100 0.174 0.000 0.788 192 P CB 0.222 32.011 31.700 0.149 0.000 0.822 193 E N 1.864 122.081 120.200 0.029 0.000 2.373 193 E HA 0.266 4.615 4.350 -0.002 0.000 0.263 193 E C -2.230 174.029 176.600 -0.569 0.000 1.073 193 E CA -2.441 53.698 56.400 -0.434 0.000 0.894 193 E CB -0.884 28.470 29.700 -0.576 0.000 1.008 193 E HN 0.227 nan 8.360 nan 0.000 0.420 194 P HA 0.173 nan 4.420 nan 0.000 0.282 194 P C -1.282 175.528 177.300 -0.818 0.000 1.249 194 P CA -0.408 62.162 63.100 -0.883 0.000 0.806 194 P CB 0.450 31.768 31.700 -0.635 0.000 0.984 195 Y N 1.420 121.532 120.300 -0.314 0.000 2.376 195 Y HA 0.407 4.955 4.550 -0.002 0.000 0.340 195 Y C 0.486 176.355 175.900 -0.052 0.000 0.965 195 Y CA -0.979 57.059 58.100 -0.102 0.000 1.078 195 Y CB 1.681 40.170 38.460 0.048 0.000 1.193 195 Y HN 0.119 nan 8.280 nan 0.000 0.452 196 I N 2.956 123.609 120.570 0.138 0.000 2.525 196 I HA 0.415 4.584 4.170 -0.002 0.000 0.301 196 I C -0.648 175.593 176.117 0.207 0.000 0.992 196 I CA -0.989 60.385 61.300 0.123 0.000 1.162 196 I CB 1.446 39.498 38.000 0.086 0.000 1.332 196 I HN 0.741 nan 8.210 nan 0.000 0.458 197 D N 3.047 123.556 120.400 0.182 0.000 2.602 197 D HA 0.537 5.176 4.640 -0.002 0.000 0.236 197 D C -1.367 175.024 176.300 0.150 0.000 1.209 197 D CA -0.592 53.532 54.000 0.207 0.000 0.831 197 D CB 1.969 42.941 40.800 0.288 0.000 1.478 197 D HN 0.125 nan 8.370 nan 0.000 0.438 198 V N 1.448 121.459 119.914 0.162 0.000 2.370 198 V HA 0.429 4.548 4.120 -0.002 0.000 0.283 198 V C -0.415 175.754 176.094 0.124 0.000 1.023 198 V CA -0.797 61.592 62.300 0.147 0.000 0.857 198 V CB 1.099 33.040 31.823 0.197 0.000 0.985 198 V HN 0.630 nan 8.190 nan 0.000 0.443 199 N N 4.404 123.142 118.700 0.063 0.000 2.462 199 N HA 0.268 5.007 4.740 -0.002 0.000 0.242 199 N C -0.853 174.628 175.510 -0.049 0.000 1.010 199 N CA -0.414 52.645 53.050 0.015 0.000 0.939 199 N CB 1.145 39.643 38.487 0.019 0.000 1.127 199 N HN 0.585 nan 8.380 nan 0.000 0.509 200 L N 5.181 126.329 121.223 -0.125 0.000 2.295 200 L HA 0.389 4.728 4.340 -0.002 0.000 0.288 200 L C -1.049 175.724 176.870 -0.161 0.000 1.079 200 L CA -0.278 54.419 54.840 -0.238 0.000 0.830 200 L CB 0.537 42.314 42.059 -0.470 0.000 1.200 200 L HN 0.250 nan 8.230 nan 0.000 0.438 201 V N 6.341 126.198 119.914 -0.094 0.000 2.347 201 V HA 0.424 4.543 4.120 -0.002 0.000 0.280 201 V C -0.260 175.824 176.094 -0.017 0.000 1.021 201 V CA -0.593 61.686 62.300 -0.035 0.000 0.847 201 V CB 1.617 33.435 31.823 -0.009 0.000 0.990 201 V HN 0.458 nan 8.190 nan 0.000 0.444 202 V N 5.793 125.724 119.914 0.028 0.000 2.417 202 V HA 0.463 4.582 4.120 -0.002 0.000 0.291 202 V C 0.021 176.238 176.094 0.204 0.000 1.024 202 V CA -0.947 61.395 62.300 0.069 0.000 0.861 202 V CB 1.768 33.606 31.823 0.024 0.000 0.985 202 V HN 0.750 nan 8.190 nan 0.000 0.436 203 K N 5.485 125.983 120.400 0.163 0.000 2.235 203 K HA 0.722 5.041 4.320 -0.002 0.000 0.266 203 K C -0.989 175.760 176.600 0.249 0.000 0.980 203 K CA -0.267 56.120 56.287 0.167 0.000 0.849 203 K CB 1.762 34.294 32.500 0.053 0.000 1.098 203 K HN 0.675 nan 8.250 nan 0.000 0.445 204 F N 0.073 120.016 119.950 -0.012 0.000 2.662 204 F HA 0.656 5.182 4.527 -0.002 0.000 0.312 204 F C -0.949 174.883 175.800 0.055 0.000 1.113 204 F CA -1.373 56.633 58.000 0.011 0.000 0.951 204 F CB 1.450 40.452 39.000 0.004 0.000 1.344 204 F HN 0.461 nan 8.300 nan 0.000 0.462 205 R N 0.171 120.769 120.500 0.162 0.000 2.764 205 R HA 0.471 4.809 4.340 -0.002 0.000 0.270 205 R C -1.705 174.776 176.300 0.302 0.000 1.014 205 R CA -1.023 55.142 56.100 0.107 0.000 0.904 205 R CB 1.746 32.059 30.300 0.022 0.000 1.236 205 R HN 0.789 nan 8.270 nan 0.000 0.466 206 E N 1.661 121.995 120.200 0.224 0.000 2.414 206 E HA 0.027 4.376 4.350 -0.002 0.000 0.263 206 E C -0.358 176.260 176.600 0.029 0.000 1.000 206 E CA -0.040 56.408 56.400 0.079 0.000 0.914 206 E CB 0.842 30.551 29.700 0.015 0.000 0.948 206 E HN 0.231 nan 8.360 nan 0.000 0.444 207 R N 2.358 122.844 120.500 -0.022 0.000 2.679 207 R HA 0.054 4.393 4.340 -0.002 0.000 0.268 207 R C 0.355 176.642 176.300 -0.022 0.000 1.044 207 R CA 0.169 56.263 56.100 -0.010 0.000 1.105 207 R CB 0.563 30.846 30.300 -0.029 0.000 0.989 207 R HN 0.454 nan 8.270 nan 0.000 0.447 208 R N 0.000 120.493 120.500 -0.012 0.000 2.786 208 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 208 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 208 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535