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 2wn9_1_D DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS XXYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH XXXXPEPYID 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 0.000 176.272 176.300 -0.047 0.000 2.045 -2 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 -2 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 -1 K N 1.368 121.730 120.400 -0.063 0.000 2.057 -1 K HA 0.072 4.392 4.320 0.000 0.000 0.207 -1 K C 2.283 178.857 176.600 -0.043 0.000 1.049 -1 K CA 0.738 57.004 56.287 -0.035 0.000 0.931 -1 K CB 0.203 32.683 32.500 -0.033 0.000 0.714 -1 K HN 0.085 nan 8.250 nan 0.000 0.440 0 L N 0.380 121.541 121.223 -0.103 0.000 2.042 0 L HA -0.254 4.086 4.340 0.000 0.000 0.210 0 L C 2.295 179.158 176.870 -0.012 0.000 1.076 0 L CA 1.618 56.402 54.840 -0.094 0.000 0.749 0 L CB -0.425 41.535 42.059 -0.165 0.000 0.893 0 L HN 0.386 nan 8.230 nan 0.000 0.432 1 H N -1.798 117.267 119.070 -0.009 0.000 2.357 1 H HA -0.144 4.412 4.556 0.000 0.000 0.301 1 H C 2.547 177.871 175.328 -0.007 0.000 1.082 1 H CA 1.213 57.255 56.048 -0.009 0.000 1.342 1 H CB 0.102 29.859 29.762 -0.008 0.000 1.389 1 H HN 0.389 nan 8.280 nan 0.000 0.511 2 S N 0.883 116.652 115.700 0.115 0.000 2.382 2 S HA -0.228 4.242 4.470 0.000 0.000 0.228 2 S C 1.971 176.590 174.600 0.032 0.000 1.027 2 S CA 1.291 59.529 58.200 0.064 0.000 0.991 2 S CB -0.150 63.078 63.200 0.047 0.000 0.823 2 S HN 0.457 nan 8.310 nan 0.000 0.469 3 Q N 1.064 120.877 119.800 0.021 0.000 2.050 3 Q HA 0.034 4.374 4.340 0.000 0.000 0.202 3 Q C 2.703 178.698 176.000 -0.009 0.000 0.980 3 Q CA 1.529 57.330 55.803 -0.002 0.000 0.840 3 Q CB -0.601 28.134 28.738 -0.006 0.000 0.898 3 Q HN 0.778 nan 8.270 nan 0.000 0.424 4 A N 1.509 124.341 122.820 0.019 0.000 1.908 4 A HA -0.245 4.076 4.320 0.000 0.000 0.218 4 A C 1.808 179.390 177.584 -0.002 0.000 1.181 4 A CA 1.674 53.719 52.037 0.015 0.000 0.627 4 A CB -0.596 18.437 19.000 0.055 0.000 0.818 4 A HN 0.302 nan 8.150 nan 0.000 0.445 5 N N -0.300 118.410 118.700 0.017 0.000 2.104 5 N HA -0.149 4.591 4.740 0.000 0.000 0.190 5 N C 1.610 177.101 175.510 -0.032 0.000 1.024 5 N CA 1.601 54.670 53.050 0.032 0.000 0.853 5 N CB -0.531 37.991 38.487 0.059 0.000 1.008 5 N HN 0.433 nan 8.380 nan 0.000 0.424 6 L N 1.134 122.304 121.223 -0.087 0.000 2.056 6 L HA 0.038 4.378 4.340 0.000 0.000 0.207 6 L C 2.134 178.830 176.870 -0.291 0.000 1.078 6 L CA 1.360 56.072 54.840 -0.212 0.000 0.749 6 L CB -0.575 41.397 42.059 -0.145 0.000 0.901 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 M N -0.943 118.549 119.600 -0.180 0.000 2.108 7 M HA -0.245 4.236 4.480 0.000 0.000 0.261 7 M C 2.491 178.674 176.300 -0.195 0.000 1.066 7 M CA 1.864 57.060 55.300 -0.174 0.000 1.107 7 M CB -0.652 31.892 32.600 -0.093 0.000 1.356 7 M HN 0.293 nan 8.290 nan 0.000 0.406 8 R N 0.671 121.091 120.500 -0.133 0.000 2.075 8 R HA -0.165 4.175 4.340 0.000 0.000 0.232 8 R C 2.205 178.403 176.300 -0.170 0.000 1.126 8 R CA 1.186 57.239 56.100 -0.079 0.000 0.963 8 R CB -0.291 30.027 30.300 0.031 0.000 0.858 8 R HN 0.232 nan 8.270 nan 0.000 0.435 9 L N 1.523 122.525 121.223 -0.368 0.000 1.989 9 L HA -0.175 4.165 4.340 0.000 0.000 0.211 9 L C 1.788 178.125 176.870 -0.889 0.000 1.071 9 L CA 1.955 56.253 54.840 -0.904 0.000 0.749 9 L CB -0.438 40.855 42.059 -1.276 0.000 0.890 9 L HN 0.068 nan 8.230 nan 0.000 0.431 10 K N -1.048 118.807 120.400 -0.909 0.000 2.103 10 K HA -0.169 4.152 4.320 0.000 0.000 0.207 10 K C 2.361 178.518 176.600 -0.738 0.000 1.048 10 K CA 1.508 57.145 56.287 -1.084 0.000 0.930 10 K CB -0.334 31.667 32.500 -0.831 0.000 0.716 10 K HN 0.441 nan 8.250 nan 0.000 0.444 11 S N 1.112 116.576 115.700 -0.394 0.000 2.355 11 S HA -0.150 4.320 4.470 0.000 0.000 0.222 11 S C 1.392 175.904 174.600 -0.146 0.000 1.031 11 S CA 1.501 59.591 58.200 -0.184 0.000 0.993 11 S CB -0.196 62.940 63.200 -0.106 0.000 0.859 11 S HN 0.195 nan 8.310 nan 0.000 0.453 12 D N 1.286 121.580 120.400 -0.176 0.000 2.144 12 D HA -0.027 4.613 4.640 0.000 0.000 0.199 12 D C 1.895 178.140 176.300 -0.091 0.000 0.984 12 D CA 0.894 54.841 54.000 -0.088 0.000 0.834 12 D CB -0.312 40.472 40.800 -0.027 0.000 0.955 12 D HN 0.409 nan 8.370 nan 0.000 0.465 13 L N -0.965 120.115 121.223 -0.239 0.000 2.131 13 L HA 0.019 4.360 4.340 0.000 0.000 0.206 13 L C 2.219 179.169 176.870 0.133 0.000 1.087 13 L CA 0.687 55.450 54.840 -0.128 0.000 0.767 13 L CB -0.213 41.656 42.059 -0.317 0.000 0.917 13 L HN 0.010 nan 8.230 nan 0.000 0.441 14 F N -0.502 119.433 119.950 -0.025 0.000 2.343 14 F HA 0.022 4.549 4.527 0.000 0.000 0.286 14 F C 2.024 177.833 175.800 0.014 0.000 1.057 14 F CA 0.395 58.400 58.000 0.009 0.000 1.365 14 F CB 0.057 39.050 39.000 -0.011 0.000 1.114 14 F HN 0.047 nan 8.300 nan 0.000 0.545 15 N N -0.035 118.776 118.700 0.184 0.000 2.387 15 N HA 0.038 4.779 4.740 0.000 0.000 0.176 15 N C 0.638 176.193 175.510 0.074 0.000 1.022 15 N CA 0.100 53.215 53.050 0.109 0.000 0.883 15 N CB 0.078 38.607 38.487 0.071 0.000 1.019 15 N HN -0.022 nan 8.380 nan 0.000 0.435 16 R N 1.233 121.768 120.500 0.058 0.000 3.732 16 R HA 0.185 4.526 4.340 0.000 0.000 0.258 16 R C -0.593 175.745 176.300 0.064 0.000 1.661 16 R CA -0.003 56.127 56.100 0.049 0.000 1.424 16 R CB -0.417 29.903 30.300 0.034 0.000 1.308 16 R HN 0.196 nan 8.270 nan 0.000 0.634 21 P HA 0.417 nan 4.420 nan 0.000 0.257 21 P C 0.349 177.282 177.300 -0.611 0.000 1.325 21 P CA 1.035 63.902 63.100 -0.388 0.000 0.850 21 P CB 0.235 31.792 31.700 -0.238 0.000 1.324 22 G N 1.731 109.629 108.800 -1.504 0.000 2.707 22 G HA2 -0.094 3.867 3.960 0.000 0.000 0.686 22 G HA3 -0.094 3.867 3.960 0.000 0.000 0.686 22 G C -3.215 171.009 174.900 -1.127 0.000 1.315 22 G CA -0.803 43.412 45.100 -1.475 0.000 0.832 22 G HN 0.154 nan 8.290 nan 0.000 0.573 23 P HA 0.509 nan 4.420 nan 0.000 0.274 23 P C 0.271 177.450 177.300 -0.202 0.000 1.246 23 P CA 0.634 63.478 63.100 -0.426 0.000 0.795 23 P CB 1.368 32.794 31.700 -0.457 0.000 1.006 24 T N -3.357 111.142 114.554 -0.091 0.000 2.812 24 T HA 0.313 4.663 4.350 0.000 0.000 0.294 24 T C 0.929 175.637 174.700 0.013 0.000 1.159 24 T CA -0.830 61.270 62.100 0.001 0.000 1.008 24 T CB 1.563 70.418 68.868 -0.022 0.000 1.289 24 T HN 0.287 nan 8.240 nan 0.000 0.514 25 K N -0.244 120.171 120.400 0.024 0.000 2.147 25 K HA -0.110 4.210 4.320 0.000 0.000 0.205 25 K C 0.950 177.530 176.600 -0.033 0.000 1.049 25 K CA 1.583 57.867 56.287 -0.006 0.000 0.936 25 K CB -0.187 32.272 32.500 -0.068 0.000 0.722 25 K HN 0.521 nan 8.250 nan 0.000 0.446 26 D N 0.274 120.656 120.400 -0.030 0.000 2.323 26 D HA -0.073 4.567 4.640 0.000 0.000 0.209 26 D C -0.083 176.208 176.300 -0.015 0.000 0.973 26 D CA 0.916 54.899 54.000 -0.028 0.000 0.874 26 D CB 0.247 41.032 40.800 -0.027 0.000 0.930 26 D HN 0.173 nan 8.370 nan 0.000 0.521 27 D N 0.025 120.417 120.400 -0.013 0.000 2.846 27 D HA 0.140 4.780 4.640 0.000 0.000 0.279 27 D C -2.722 173.572 176.300 -0.009 0.000 1.222 27 D CA -1.682 52.318 54.000 -0.001 0.000 0.769 27 D CB 1.185 41.990 40.800 0.008 0.000 1.299 27 D HN -0.104 nan 8.370 nan 0.000 0.537 28 P HA 0.341 nan 4.420 nan 0.000 0.276 28 P C -0.812 176.483 177.300 -0.009 0.000 1.244 28 P CA -0.785 62.312 63.100 -0.006 0.000 0.801 28 P CB 1.548 33.266 31.700 0.030 0.000 1.006 29 L N 0.874 122.081 121.223 -0.026 0.000 2.341 29 L HA 0.570 4.910 4.340 0.000 0.000 0.267 29 L C -0.487 176.405 176.870 0.035 0.000 1.009 29 L CA -0.182 54.656 54.840 -0.003 0.000 0.819 29 L CB 2.029 44.044 42.059 -0.072 0.000 1.323 29 L HN 0.280 nan 8.230 nan 0.000 0.425 30 T N 2.786 117.387 114.554 0.077 0.000 2.779 30 T HA 0.611 4.962 4.350 0.000 0.000 0.280 30 T C -0.850 173.940 174.700 0.150 0.000 0.987 30 T CA -0.345 61.809 62.100 0.090 0.000 0.966 30 T CB 1.296 70.208 68.868 0.073 0.000 0.933 30 T HN 0.318 nan 8.240 nan 0.000 0.442 31 V N 3.986 123.983 119.914 0.137 0.000 2.398 31 V HA 0.394 4.515 4.120 0.000 0.000 0.286 31 V C 0.424 176.594 176.094 0.126 0.000 1.026 31 V CA -0.692 61.718 62.300 0.185 0.000 0.868 31 V CB 1.661 33.571 31.823 0.145 0.000 0.982 31 V HN 0.935 nan 8.190 nan 0.000 0.443 32 T N 7.110 121.740 114.554 0.127 0.000 2.767 32 T HA 0.619 4.969 4.350 0.000 0.000 0.288 32 T C -0.285 174.426 174.700 0.017 0.000 0.963 32 T CA -0.164 61.970 62.100 0.056 0.000 1.019 32 T CB 0.491 69.382 68.868 0.038 0.000 0.923 32 T HN 0.335 nan 8.240 nan 0.000 0.468 33 L N 2.570 123.768 121.223 -0.042 0.000 2.346 33 L HA 0.844 5.184 4.340 0.000 0.000 0.274 33 L C 0.510 177.243 176.870 -0.228 0.000 1.007 33 L CA -0.847 53.889 54.840 -0.174 0.000 0.818 33 L CB 2.040 43.975 42.059 -0.207 0.000 1.284 33 L HN 0.777 nan 8.230 nan 0.000 0.424 34 G N 1.623 110.188 108.800 -0.392 0.000 2.719 34 G HA2 0.660 4.620 3.960 0.000 0.000 0.298 34 G HA3 0.660 4.620 3.960 0.000 0.000 0.298 34 G C -1.721 172.876 174.900 -0.504 0.000 1.411 34 G CA -0.319 44.603 45.100 -0.296 0.000 0.991 34 G HN 0.221 nan 8.290 nan 0.000 0.509 35 F N 0.531 120.397 119.950 -0.141 0.000 2.480 35 F HA 0.592 5.119 4.527 0.001 0.000 0.329 35 F C 0.616 176.376 175.800 -0.066 0.000 1.091 35 F CA -0.580 57.331 58.000 -0.149 0.000 0.972 35 F CB 2.965 41.782 39.000 -0.304 0.000 1.150 35 F HN 0.225 nan 8.300 nan 0.000 0.467 36 T N 4.625 119.273 114.554 0.157 0.000 2.893 36 T HA 0.320 4.671 4.350 0.000 0.000 0.324 36 T C -0.802 173.931 174.700 0.055 0.000 1.082 36 T CA -0.394 61.748 62.100 0.069 0.000 0.983 36 T CB 0.395 69.279 68.868 0.025 0.000 1.005 36 T HN 0.295 nan 8.240 nan 0.000 0.475 37 L N 3.746 125.026 121.223 0.095 0.000 2.319 37 L HA 0.363 4.703 4.340 0.000 0.000 0.280 37 L C 1.198 178.171 176.870 0.173 0.000 1.099 37 L CA 0.478 55.412 54.840 0.157 0.000 0.828 37 L CB 1.024 43.178 42.059 0.158 0.000 1.150 37 L HN 0.642 nan 8.230 nan 0.000 0.442 38 Q N 1.766 121.593 119.800 0.044 0.000 2.387 38 Q HA 0.146 4.487 4.340 0.000 0.000 0.212 38 Q C -0.601 175.200 176.000 -0.331 0.000 0.925 38 Q CA 0.365 56.083 55.803 -0.141 0.000 0.901 38 Q CB 0.697 29.280 28.738 -0.258 0.000 1.020 38 Q HN 0.777 nan 8.270 nan 0.000 0.545 39 D N -0.967 119.359 120.400 -0.122 0.000 2.836 39 D HA 0.272 4.912 4.640 0.000 0.000 0.215 39 D C -1.563 174.812 176.300 0.126 0.000 1.255 39 D CA -0.408 53.504 54.000 -0.147 0.000 0.822 39 D CB 1.494 42.219 40.800 -0.125 0.000 1.656 39 D HN 0.079 nan 8.370 nan 0.000 0.511 40 I N 3.804 124.517 120.570 0.238 0.000 2.291 40 I HA 0.152 4.322 4.170 0.000 0.000 0.290 40 I C 1.346 177.579 176.117 0.194 0.000 1.050 40 I CA -0.492 60.881 61.300 0.121 0.000 1.245 40 I CB 1.474 39.439 38.000 -0.059 0.000 1.405 40 I HN 0.269 nan 8.210 nan 0.000 0.478 41 V N 5.132 125.116 119.914 0.118 0.000 2.446 41 V HA 0.011 4.132 4.120 0.000 0.000 0.244 41 V C 0.781 176.982 176.094 0.178 0.000 1.039 41 V CA 1.188 63.568 62.300 0.132 0.000 1.045 41 V CB -0.334 31.527 31.823 0.064 0.000 0.681 41 V HN 0.672 nan 8.190 nan 0.000 0.459 42 K N -0.320 120.150 120.400 0.117 0.000 2.525 42 K HA 0.673 4.993 4.320 0.000 0.000 0.254 42 K C -1.642 174.959 176.600 0.001 0.000 0.934 42 K CA -0.306 56.049 56.287 0.113 0.000 0.802 42 K CB 2.222 34.760 32.500 0.064 0.000 1.295 42 K HN 0.133 nan 8.250 nan 0.000 0.433 43 A N 3.094 125.933 122.820 0.032 0.000 2.375 43 A HA 0.307 4.627 4.320 0.000 0.000 0.291 43 A C -1.545 176.056 177.584 0.028 0.000 1.160 43 A CA -0.596 51.414 52.037 -0.044 0.000 0.747 43 A CB 1.061 19.994 19.000 -0.113 0.000 1.170 43 A HN 0.659 nan 8.150 nan 0.000 0.458 44 D N 2.695 123.089 120.400 -0.010 0.000 2.443 44 D HA 0.252 4.892 4.640 0.000 0.000 0.221 44 D C 1.297 177.593 176.300 -0.008 0.000 1.097 44 D CA 0.360 54.362 54.000 0.003 0.000 0.865 44 D CB 1.176 41.971 40.800 -0.009 0.000 1.034 44 D HN 0.421 nan 8.370 nan 0.000 0.511 45 S N 1.479 117.185 115.700 0.010 0.000 2.515 45 S HA -0.144 4.326 4.470 0.000 0.000 0.231 45 S C 1.774 176.372 174.600 -0.003 0.000 0.987 45 S CA 0.822 59.023 58.200 0.002 0.000 0.936 45 S CB -0.179 63.029 63.200 0.013 0.000 0.766 45 S HN 0.363 nan 8.310 nan 0.000 0.528 46 S N 1.720 117.420 115.700 -0.000 0.000 2.461 46 S HA -0.047 4.424 4.470 0.000 0.000 0.228 46 S C 1.711 176.306 174.600 -0.009 0.000 1.005 46 S CA 1.021 59.220 58.200 -0.002 0.000 0.942 46 S CB -0.809 62.393 63.200 0.003 0.000 0.776 46 S HN 0.775 nan 8.310 nan 0.000 0.514 47 T N -2.683 111.861 114.554 -0.016 0.000 3.004 47 T HA 0.296 4.647 4.350 0.000 0.000 0.266 47 T C 0.062 174.740 174.700 -0.038 0.000 0.986 47 T CA -0.177 61.910 62.100 -0.023 0.000 0.902 47 T CB -0.408 68.447 68.868 -0.021 0.000 1.118 47 T HN 0.212 nan 8.240 nan 0.000 0.522 48 N N 2.203 120.876 118.700 -0.046 0.000 2.708 48 N HA -0.125 4.615 4.740 0.000 0.000 0.255 48 N C -1.029 174.410 175.510 -0.119 0.000 1.046 48 N CA 0.852 53.859 53.050 -0.071 0.000 0.715 48 N CB -1.264 37.191 38.487 -0.055 0.000 0.895 48 N HN 0.771 nan 8.380 nan 0.000 0.545 49 E N -0.657 119.464 120.200 -0.132 0.000 2.256 49 E HA 0.627 4.977 4.350 0.000 0.000 0.268 49 E C -0.638 175.825 176.600 -0.229 0.000 0.877 49 E CA -0.844 55.442 56.400 -0.191 0.000 0.757 49 E CB 2.344 31.983 29.700 -0.101 0.000 1.183 49 E HN -0.031 nan 8.360 nan 0.000 0.418 50 V N 2.345 122.014 119.914 -0.409 0.000 2.680 50 V HA 0.324 4.445 4.120 0.000 0.000 0.309 50 V C -0.993 175.013 176.094 -0.146 0.000 1.052 50 V CA -0.891 61.213 62.300 -0.328 0.000 0.908 50 V CB 2.173 33.723 31.823 -0.455 0.000 1.001 50 V HN 0.635 nan 8.190 nan 0.000 0.431 51 D N 3.892 124.276 120.400 -0.028 0.000 2.344 51 D HA 0.629 5.269 4.640 0.000 0.000 0.239 51 D C -0.651 175.715 176.300 0.109 0.000 1.064 51 D CA -0.047 54.000 54.000 0.079 0.000 0.829 51 D CB 1.708 42.537 40.800 0.047 0.000 1.129 51 D HN 0.278 nan 8.370 nan 0.000 0.506 52 L N 1.359 122.704 121.223 0.204 0.000 2.346 52 L HA 0.642 4.982 4.340 0.000 0.000 0.274 52 L C -0.470 176.507 176.870 0.179 0.000 1.007 52 L CA -1.220 53.751 54.840 0.218 0.000 0.818 52 L CB 2.027 44.277 42.059 0.320 0.000 1.284 52 L HN -0.018 nan 8.230 nan 0.000 0.424 53 V N 2.662 122.648 119.914 0.120 0.000 2.495 53 V HA 0.561 4.682 4.120 0.000 0.000 0.298 53 V C -1.004 175.126 176.094 0.058 0.000 1.031 53 V CA -0.527 61.763 62.300 -0.015 0.000 0.871 53 V CB 1.450 33.241 31.823 -0.052 0.000 0.988 53 V HN 0.699 nan 8.190 nan 0.000 0.432 54 Y N 2.381 122.698 120.300 0.029 0.000 2.656 54 Y HA 0.713 5.264 4.550 0.000 0.000 0.334 54 Y C -1.594 174.390 175.900 0.139 0.000 1.179 54 Y CA -1.894 56.213 58.100 0.012 0.000 1.050 54 Y CB 1.257 39.769 38.460 0.087 0.000 1.308 54 Y HN 0.489 nan 8.280 nan 0.000 0.456 55 Y N 0.877 121.293 120.300 0.193 0.000 2.330 55 Y HA 0.388 4.938 4.550 0.001 0.000 0.336 55 Y C -0.065 175.902 175.900 0.112 0.000 1.036 55 Y CA -0.998 57.137 58.100 0.058 0.000 1.125 55 Y CB 1.897 40.354 38.460 -0.005 0.000 1.194 55 Y HN 0.649 nan 8.280 nan 0.000 0.469 56 E N 4.298 124.581 120.200 0.138 0.000 2.102 56 E HA 0.098 4.449 4.350 0.000 0.000 0.263 56 E C -1.104 175.342 176.600 -0.256 0.000 0.894 56 E CA -0.609 55.696 56.400 -0.159 0.000 0.746 56 E CB 0.985 30.641 29.700 -0.073 0.000 1.129 56 E HN 0.643 nan 8.360 nan 0.000 0.416 57 Q N 3.918 123.550 119.800 -0.281 0.000 2.279 57 Q HA 0.158 4.498 4.340 0.000 0.000 0.256 57 Q C -0.982 174.923 176.000 -0.158 0.000 0.937 57 Q CA -0.187 55.507 55.803 -0.182 0.000 0.933 57 Q CB 0.965 29.631 28.738 -0.120 0.000 1.189 57 Q HN 0.546 nan 8.270 nan 0.000 0.417 58 Q N 3.287 123.071 119.800 -0.027 0.000 2.340 58 Q HA 0.495 4.835 4.340 0.000 0.000 0.268 58 Q C -1.113 175.029 176.000 0.237 0.000 1.031 58 Q CA -0.765 55.135 55.803 0.162 0.000 0.804 58 Q CB 2.467 31.424 28.738 0.364 0.000 1.286 58 Q HN 0.409 nan 8.270 nan 0.000 0.448 59 R N 2.840 123.493 120.500 0.255 0.000 2.621 59 R HA 0.536 4.876 4.340 0.000 0.000 0.284 59 R C -2.073 174.422 176.300 0.325 0.000 0.998 59 R CA -0.309 55.855 56.100 0.107 0.000 0.895 59 R CB 1.482 31.776 30.300 -0.010 0.000 1.195 59 R HN 0.806 nan 8.270 nan 0.000 0.450 60 W N 2.408 123.730 121.300 0.036 0.000 2.988 60 W HA 0.596 5.256 4.660 0.000 0.000 0.355 60 W C -1.702 174.814 176.519 -0.005 0.000 1.233 60 W CA -0.977 56.388 57.345 0.034 0.000 1.176 60 W CB 0.965 30.486 29.460 0.102 0.000 1.477 60 W HN 0.509 nan 8.180 nan 0.000 0.582 61 K N 1.676 122.161 120.400 0.141 0.000 2.482 61 K HA 0.649 4.970 4.320 0.000 0.000 0.251 61 K C -1.942 174.677 176.600 0.033 0.000 0.936 61 K CA -0.638 55.638 56.287 -0.019 0.000 0.791 61 K CB 1.683 34.152 32.500 -0.052 0.000 1.213 61 K HN 0.749 nan 8.250 nan 0.000 0.428 62 L N 4.127 125.331 121.223 -0.033 0.000 2.362 62 L HA 0.334 4.674 4.340 0.000 0.000 0.275 62 L C 0.863 177.696 176.870 -0.063 0.000 0.998 62 L CA -1.057 53.726 54.840 -0.095 0.000 0.820 62 L CB 1.695 43.632 42.059 -0.205 0.000 1.270 62 L HN 0.732 nan 8.230 nan 0.000 0.415 63 N N 0.820 119.491 118.700 -0.047 0.000 2.137 63 N HA -0.174 4.566 4.740 0.000 0.000 0.190 63 N C 1.732 177.253 175.510 0.018 0.000 1.017 63 N CA 1.726 54.769 53.050 -0.012 0.000 0.859 63 N CB -0.055 38.434 38.487 0.004 0.000 1.002 63 N HN 0.725 nan 8.380 nan 0.000 0.428 64 S N -0.156 115.550 115.700 0.010 0.000 2.547 64 S HA 0.041 4.511 4.470 0.000 0.000 0.235 64 S C 1.541 176.207 174.600 0.110 0.000 0.980 64 S CA 0.385 58.621 58.200 0.061 0.000 0.941 64 S CB -0.232 63.007 63.200 0.065 0.000 0.763 64 S HN 0.257 nan 8.310 nan 0.000 0.532 65 L N 0.261 121.546 121.223 0.103 0.000 2.769 65 L HA 0.423 4.763 4.340 0.000 0.000 0.240 65 L C 0.295 177.326 176.870 0.268 0.000 1.163 65 L CA -0.176 54.787 54.840 0.205 0.000 0.962 65 L CB -0.087 42.069 42.059 0.162 0.000 1.258 65 L HN 0.261 nan 8.230 nan 0.000 0.513 66 M N 0.463 120.160 119.600 0.162 0.000 2.235 66 M HA 0.255 4.735 4.480 0.000 0.000 0.351 66 M C -0.756 175.719 176.300 0.293 0.000 1.178 66 M CA 0.037 55.394 55.300 0.095 0.000 1.143 66 M CB 0.788 33.396 32.600 0.013 0.000 1.530 66 M HN 0.134 nan 8.290 nan 0.000 0.461 67 W N 1.376 122.731 121.300 0.093 0.000 3.075 67 W HA 0.532 5.192 4.660 0.001 0.000 0.334 67 W C -1.750 174.880 176.519 0.184 0.000 1.243 67 W CA -0.995 56.427 57.345 0.128 0.000 1.170 67 W CB 0.552 30.029 29.460 0.028 0.000 1.452 67 W HN 0.386 nan 8.180 nan 0.000 0.572 68 D N 2.488 123.113 120.400 0.375 0.000 2.313 68 D HA 0.305 4.945 4.640 0.000 0.000 0.239 68 D C -1.492 175.022 176.300 0.357 0.000 1.142 68 D CA -2.418 51.708 54.000 0.209 0.000 0.847 68 D CB 1.964 42.861 40.800 0.162 0.000 1.082 68 D HN 0.069 nan 8.370 nan 0.000 0.480 69 P HA -0.098 nan 4.420 nan 0.000 0.218 69 P C 1.103 178.513 177.300 0.183 0.000 1.148 69 P CA 0.822 64.056 63.100 0.222 0.000 0.822 69 P CB 0.245 31.890 31.700 -0.092 0.000 0.784 70 N N -0.323 118.424 118.700 0.078 0.000 2.272 70 N HA -0.160 4.580 4.740 0.000 0.000 0.185 70 N C 1.367 176.876 175.510 -0.002 0.000 1.014 70 N CA 0.871 53.940 53.050 0.031 0.000 0.870 70 N CB -0.087 38.401 38.487 0.001 0.000 0.975 70 N HN 0.359 nan 8.380 nan 0.000 0.433 71 E N -0.632 119.567 120.200 -0.002 0.000 2.358 71 E HA -0.090 4.260 4.350 0.000 0.000 0.195 71 E C -0.143 176.143 176.600 -0.522 0.000 1.010 71 E CA 0.617 56.856 56.400 -0.269 0.000 0.856 71 E CB 0.232 29.721 29.700 -0.353 0.000 0.795 71 E HN 0.445 nan 8.360 nan 0.000 0.504 72 Y N -0.244 120.088 120.300 0.054 0.000 2.577 72 Y HA 0.312 4.862 4.550 0.000 0.000 0.307 72 Y C 0.799 176.712 175.900 0.021 0.000 0.940 72 Y CA -0.410 57.694 58.100 0.006 0.000 1.132 72 Y CB 1.200 39.632 38.460 -0.047 0.000 1.184 72 Y HN -0.008 nan 8.280 nan 0.000 0.611 73 G N 1.530 110.382 108.800 0.088 0.000 2.305 73 G HA2 -0.397 3.563 3.960 0.000 0.000 0.287 73 G HA3 -0.397 3.563 3.960 0.000 0.000 0.287 73 G C 0.401 175.355 174.900 0.089 0.000 1.036 73 G CA 0.685 45.825 45.100 0.067 0.000 0.887 73 G HN 0.660 nan 8.290 nan 0.000 0.505 74 N N -2.418 116.344 118.700 0.103 0.000 2.800 74 N HA -0.192 4.548 4.740 0.000 0.000 0.250 74 N C 0.625 176.210 175.510 0.124 0.000 1.078 74 N CA 1.487 54.588 53.050 0.085 0.000 0.804 74 N CB -1.535 36.978 38.487 0.043 0.000 1.135 74 N HN 0.796 nan 8.380 nan 0.000 0.565 75 I N 1.189 121.884 120.570 0.208 0.000 2.598 75 I HA -0.030 4.141 4.170 0.000 0.000 0.284 75 I C 1.778 178.149 176.117 0.424 0.000 1.140 75 I CA 0.799 62.258 61.300 0.266 0.000 1.420 75 I CB 0.645 38.777 38.000 0.221 0.000 1.387 75 I HN 0.220 nan 8.210 nan 0.000 0.553 76 T N 0.153 114.900 114.554 0.322 0.000 2.985 76 T HA 0.256 4.606 4.350 0.000 0.000 0.254 76 T C -0.174 174.780 174.700 0.423 0.000 1.021 76 T CA -0.187 62.075 62.100 0.271 0.000 0.957 76 T CB -0.171 68.763 68.868 0.111 0.000 1.047 76 T HN 0.728 nan 8.240 nan 0.000 0.511 77 D N 0.509 121.194 120.400 0.476 0.000 2.653 77 D HA 0.559 5.199 4.640 0.000 0.000 0.258 77 D C -0.956 175.557 176.300 0.355 0.000 1.252 77 D CA -1.095 53.135 54.000 0.385 0.000 0.777 77 D CB 0.703 41.580 40.800 0.127 0.000 1.339 77 D HN 0.265 nan 8.370 nan 0.000 0.422 78 F N -2.529 117.509 119.950 0.147 0.000 2.711 78 F HA 0.837 5.365 4.527 0.001 0.000 0.313 78 F C -1.335 174.489 175.800 0.040 0.000 1.141 78 F CA -1.291 56.730 58.000 0.035 0.000 0.941 78 F CB 1.320 40.271 39.000 -0.081 0.000 1.349 78 F HN 0.231 nan 8.300 nan 0.000 0.464 79 R N 0.545 121.199 120.500 0.257 0.000 2.532 79 R HA 0.765 5.105 4.340 0.000 0.000 0.295 79 R C -0.975 175.503 176.300 0.298 0.000 0.968 79 R CA -0.659 55.533 56.100 0.153 0.000 0.916 79 R CB 1.800 32.162 30.300 0.102 0.000 1.124 79 R HN 0.908 nan 8.270 nan 0.000 0.463 80 T N 0.223 114.908 114.554 0.219 0.000 2.923 80 T HA 0.266 4.616 4.350 0.000 0.000 0.311 80 T C -0.855 173.912 174.700 0.111 0.000 1.183 80 T CA -0.533 61.717 62.100 0.250 0.000 1.020 80 T CB 1.213 70.376 68.868 0.491 0.000 1.165 80 T HN 0.505 nan 8.240 nan 0.000 0.482 81 S N 2.324 118.068 115.700 0.073 0.000 2.593 81 S HA 0.240 4.711 4.470 0.000 0.000 0.300 81 S C 1.684 176.251 174.600 -0.054 0.000 1.267 81 S CA 0.330 58.537 58.200 0.011 0.000 1.065 81 S CB 0.079 63.280 63.200 0.001 0.000 0.807 81 S HN 0.896 nan 8.310 nan 0.000 0.499 82 A N 5.163 127.911 122.820 -0.120 0.000 2.019 82 A HA 0.086 4.406 4.320 0.000 0.000 0.219 82 A C 2.348 179.812 177.584 -0.200 0.000 1.164 82 A CA 1.668 53.537 52.037 -0.280 0.000 0.644 82 A CB -1.163 17.469 19.000 -0.613 0.000 0.805 82 A HN 1.275 nan 8.150 nan 0.000 0.449 83 A N -0.114 122.630 122.820 -0.127 0.000 2.125 83 A HA -0.140 4.180 4.320 0.000 0.000 0.219 83 A C 1.421 178.933 177.584 -0.119 0.000 1.156 83 A CA 1.684 53.660 52.037 -0.102 0.000 0.671 83 A CB -0.379 18.583 19.000 -0.064 0.000 0.794 83 A HN 0.447 nan 8.150 nan 0.000 0.459 84 D N -0.563 119.744 120.400 -0.155 0.000 2.349 84 D HA 0.168 4.808 4.640 0.000 0.000 0.215 84 D C 0.745 176.823 176.300 -0.369 0.000 1.016 84 D CA 0.623 54.451 54.000 -0.286 0.000 0.870 84 D CB 0.031 40.622 40.800 -0.349 0.000 0.917 84 D HN 0.735 nan 8.370 nan 0.000 0.524 85 I N -4.745 115.724 120.570 -0.168 0.000 3.042 85 I HA 0.489 4.660 4.170 0.000 0.000 0.310 85 I C -0.747 175.439 176.117 0.116 0.000 1.117 85 I CA -1.570 59.723 61.300 -0.010 0.000 1.003 85 I CB 1.722 39.783 38.000 0.102 0.000 1.228 85 I HN -0.250 nan 8.210 nan 0.000 0.443 86 W N 3.691 125.055 121.300 0.107 0.000 2.210 86 W HA 0.509 5.169 4.660 0.000 0.000 0.330 86 W C -0.286 176.277 176.519 0.075 0.000 1.334 86 W CA 0.753 58.170 57.345 0.120 0.000 1.227 86 W CB 0.876 30.512 29.460 0.293 0.000 1.178 86 W HN 0.773 nan 8.180 nan 0.000 0.560 87 T N 4.722 118.703 114.554 -0.955 0.000 2.906 87 T HA 0.566 4.916 4.350 0.000 0.000 0.295 87 T C -2.639 170.967 174.700 -1.823 0.000 1.061 87 T CA -2.173 59.241 62.100 -1.143 0.000 1.000 87 T CB 1.715 70.264 68.868 -0.532 0.000 1.103 87 T HN 0.316 nan 8.240 nan 0.000 0.486 88 P HA 0.231 nan 4.420 nan 0.000 0.275 88 P C -0.326 176.769 177.300 -0.342 0.000 1.228 88 P CA -0.195 62.382 63.100 -0.872 0.000 0.786 88 P CB 0.554 31.971 31.700 -0.471 0.000 0.927 89 D N 2.153 122.517 120.400 -0.061 0.000 3.038 89 D HA 0.055 4.695 4.640 0.000 0.000 0.243 89 D C 0.146 176.556 176.300 0.184 0.000 1.245 89 D CA -0.272 53.778 54.000 0.083 0.000 0.871 89 D CB -0.556 40.367 40.800 0.205 0.000 1.089 89 D HN 0.064 nan 8.370 nan 0.000 0.464 90 I N 1.192 121.844 120.570 0.137 0.000 2.533 90 I HA 0.151 4.321 4.170 0.000 0.000 0.284 90 I C 0.530 176.795 176.117 0.246 0.000 1.109 90 I CA 0.170 61.592 61.300 0.203 0.000 1.412 90 I CB 0.443 38.534 38.000 0.151 0.000 1.396 90 I HN -0.000 nan 8.210 nan 0.000 0.543 91 T N 4.931 119.665 114.554 0.300 0.000 2.912 91 T HA 0.611 4.961 4.350 0.000 0.000 0.299 91 T C -0.068 174.708 174.700 0.127 0.000 1.052 91 T CA -0.605 61.648 62.100 0.255 0.000 0.996 91 T CB 2.045 71.094 68.868 0.302 0.000 1.070 91 T HN 0.680 nan 8.240 nan 0.000 0.465 92 A N 1.419 124.206 122.820 -0.055 0.000 2.440 92 A HA 0.459 4.779 4.320 0.000 0.000 0.251 92 A C 0.110 177.684 177.584 -0.017 0.000 1.089 92 A CA -0.055 51.678 52.037 -0.507 0.000 0.779 92 A CB -0.043 18.628 19.000 -0.548 0.000 1.022 92 A HN 0.895 nan 8.150 nan 0.000 0.492 93 Y N 1.141 121.344 120.300 -0.162 0.000 2.523 93 Y HA 0.064 4.615 4.550 0.000 0.000 0.279 93 Y C 1.785 177.707 175.900 0.036 0.000 1.139 93 Y CA 0.671 58.803 58.100 0.054 0.000 1.296 93 Y CB 0.020 38.502 38.460 0.038 0.000 1.045 93 Y HN 0.723 nan 8.280 nan 0.000 0.538 94 S N -1.377 114.390 115.700 0.113 0.000 2.902 94 S HA 0.218 4.688 4.470 0.000 0.000 0.250 94 S C 0.211 174.880 174.600 0.116 0.000 1.046 94 S CA -0.495 57.771 58.200 0.110 0.000 1.069 94 S CB -0.535 62.737 63.200 0.120 0.000 0.967 94 S HN 0.138 nan 8.310 nan 0.000 0.530 95 S N 1.391 117.137 115.700 0.076 0.000 2.584 95 S HA 0.382 4.852 4.470 0.000 0.000 0.270 95 S C 1.004 175.648 174.600 0.072 0.000 1.346 95 S CA 0.364 58.620 58.200 0.094 0.000 1.018 95 S CB 0.893 64.124 63.200 0.052 0.000 0.899 95 S HN 0.659 nan 8.310 nan 0.000 0.542 96 T N -1.409 113.185 114.554 0.067 0.000 3.003 96 T HA 0.379 4.729 4.350 0.000 0.000 0.261 96 T C 0.408 175.121 174.700 0.022 0.000 1.003 96 T CA -0.540 61.581 62.100 0.034 0.000 0.917 96 T CB -0.124 68.755 68.868 0.019 0.000 1.084 96 T HN 0.680 nan 8.240 nan 0.000 0.522 97 R N 1.016 121.533 120.500 0.029 0.000 2.740 97 R HA 0.539 4.880 4.340 0.000 0.000 0.273 97 R C -3.213 173.095 176.300 0.014 0.000 0.998 97 R CA -2.109 54.001 56.100 0.017 0.000 0.900 97 R CB 1.025 31.338 30.300 0.022 0.000 1.223 97 R HN 0.035 nan 8.270 nan 0.000 0.466 98 P HA 0.010 nan 4.420 nan 0.000 0.265 98 P C -0.336 176.971 177.300 0.012 0.000 1.193 98 P CA -0.238 62.858 63.100 -0.006 0.000 0.765 98 P CB 0.447 32.138 31.700 -0.015 0.000 0.823 99 V N 3.991 123.919 119.914 0.023 0.000 2.673 99 V HA -0.061 4.059 4.120 0.000 0.000 0.303 99 V C 0.753 176.853 176.094 0.011 0.000 1.046 99 V CA 0.506 62.828 62.300 0.038 0.000 1.126 99 V CB -0.202 31.666 31.823 0.074 0.000 0.934 99 V HN 0.510 nan 8.190 nan 0.000 0.487 100 Q N 2.759 122.557 119.800 -0.004 0.000 2.307 100 Q HA 0.495 4.835 4.340 0.000 0.000 0.262 100 Q C -0.982 174.995 176.000 -0.037 0.000 0.961 100 Q CA -0.613 55.180 55.803 -0.017 0.000 0.882 100 Q CB 2.202 30.930 28.738 -0.018 0.000 1.264 100 Q HN 0.615 nan 8.270 nan 0.000 0.446 101 V N 4.843 124.741 119.914 -0.026 0.000 2.432 101 V HA 0.121 4.241 4.120 0.000 0.000 0.275 101 V C 0.780 176.851 176.094 -0.037 0.000 1.043 101 V CA 0.039 62.319 62.300 -0.034 0.000 0.925 101 V CB 1.007 32.826 31.823 -0.007 0.000 0.985 101 V HN 0.809 nan 8.190 nan 0.000 0.466 102 L N 3.484 124.675 121.223 -0.054 0.000 2.590 102 L HA 0.213 4.553 4.340 0.000 0.000 0.227 102 L C 0.965 177.807 176.870 -0.047 0.000 1.099 102 L CA 0.283 55.096 54.840 -0.046 0.000 0.872 102 L CB 0.437 42.469 42.059 -0.046 0.000 1.088 102 L HN 0.790 nan 8.230 nan 0.000 0.479 103 S N -1.505 114.160 115.700 -0.058 0.000 2.671 103 S HA 0.697 5.167 4.470 0.000 0.000 0.299 103 S C -2.687 171.895 174.600 -0.029 0.000 1.116 103 S CA -1.405 56.756 58.200 -0.066 0.000 0.912 103 S CB 1.389 64.512 63.200 -0.128 0.000 1.130 103 S HN -0.224 nan 8.310 nan 0.000 0.501 104 P HA 0.203 nan 4.420 nan 0.000 0.269 104 P C -1.059 176.280 177.300 0.065 0.000 1.217 104 P CA -0.142 62.969 63.100 0.019 0.000 0.783 104 P CB 0.131 31.839 31.700 0.014 0.000 0.898 105 Q N 1.359 121.232 119.800 0.122 0.000 2.571 105 Q HA 0.480 4.821 4.340 0.000 0.000 0.243 105 Q C -0.709 175.413 176.000 0.204 0.000 1.055 105 Q CA -0.081 55.896 55.803 0.289 0.000 0.815 105 Q CB 0.464 29.374 28.738 0.285 0.000 1.151 105 Q HN 0.405 nan 8.270 nan 0.000 0.519 106 I N 0.898 121.610 120.570 0.237 0.000 2.582 106 I HA 0.673 4.843 4.170 0.000 0.000 0.292 106 I C -0.504 175.716 176.117 0.172 0.000 1.066 106 I CA -0.985 60.389 61.300 0.124 0.000 1.053 106 I CB 2.039 40.088 38.000 0.081 0.000 1.241 106 I HN 0.384 nan 8.210 nan 0.000 0.421 107 A N 5.437 128.292 122.820 0.057 0.000 2.311 107 A HA 0.868 5.188 4.320 0.000 0.000 0.334 107 A C -0.765 176.793 177.584 -0.043 0.000 1.139 107 A CA -0.561 51.490 52.037 0.025 0.000 0.830 107 A CB 1.491 20.432 19.000 -0.099 0.000 1.234 107 A HN 0.429 nan 8.150 nan 0.000 0.483 108 V N 1.541 121.394 119.914 -0.103 0.000 2.417 108 V HA 0.452 4.572 4.120 0.000 0.000 0.291 108 V C -0.439 175.482 176.094 -0.290 0.000 1.024 108 V CA -0.454 61.744 62.300 -0.170 0.000 0.861 108 V CB 1.274 33.030 31.823 -0.112 0.000 0.985 108 V HN 0.609 nan 8.190 nan 0.000 0.436 109 V N 3.938 123.570 119.914 -0.471 0.000 2.459 109 V HA 0.553 4.673 4.120 0.000 0.000 0.295 109 V C 0.270 176.189 176.094 -0.291 0.000 1.029 109 V CA -0.257 61.745 62.300 -0.496 0.000 0.874 109 V CB 1.983 33.311 31.823 -0.824 0.000 0.985 109 V HN 0.934 nan 8.190 nan 0.000 0.438 110 T N 2.179 116.616 114.554 -0.196 0.000 2.918 110 T HA 0.315 4.665 4.350 0.000 0.000 0.286 110 T C 1.035 175.398 174.700 -0.563 0.000 1.026 110 T CA -0.154 61.818 62.100 -0.213 0.000 1.031 110 T CB 1.217 69.936 68.868 -0.249 0.000 1.046 110 T HN 0.992 nan 8.240 nan 0.000 0.479 111 H N 0.577 119.032 119.070 -1.025 0.000 2.518 111 H HA -0.056 4.500 4.556 0.000 0.000 0.289 111 H C 1.371 176.159 175.328 -0.899 0.000 1.051 111 H CA 1.632 56.511 56.048 -1.947 0.000 1.280 111 H CB -0.101 28.625 29.762 -1.727 0.000 1.380 111 H HN 0.532 nan 8.280 nan 0.000 0.566 112 D N -0.147 119.620 120.400 -1.055 0.000 2.363 112 D HA 0.047 4.687 4.640 0.000 0.000 0.226 112 D C 1.690 177.785 176.300 -0.342 0.000 1.020 112 D CA 0.611 54.248 54.000 -0.605 0.000 0.892 112 D CB -0.440 40.026 40.800 -0.557 0.000 0.900 112 D HN 0.663 nan 8.370 nan 0.000 0.531 113 G N 0.136 108.752 108.800 -0.307 0.000 2.175 113 G HA2 -0.264 3.696 3.960 0.000 0.000 0.244 113 G HA3 -0.264 3.696 3.960 0.000 0.000 0.244 113 G C 0.312 175.099 174.900 -0.188 0.000 0.982 113 G CA 0.287 45.295 45.100 -0.153 0.000 0.641 113 G HN 0.769 nan 8.290 nan 0.000 0.527 114 S N -0.581 114.965 115.700 -0.257 0.000 2.584 114 S HA 0.734 5.204 4.470 0.000 0.000 0.273 114 S C -0.037 174.334 174.600 -0.381 0.000 1.311 114 S CA -0.242 57.783 58.200 -0.293 0.000 1.034 114 S CB 2.705 65.752 63.200 -0.255 0.000 0.939 114 S HN 1.078 nan 8.310 nan 0.000 0.513 115 V N 3.183 122.737 119.914 -0.599 0.000 2.540 115 V HA 0.595 4.715 4.120 0.000 0.000 0.302 115 V C -0.519 175.149 176.094 -0.710 0.000 1.035 115 V CA -0.675 61.168 62.300 -0.762 0.000 0.873 115 V CB 1.564 32.638 31.823 -1.248 0.000 0.992 115 V HN 0.981 nan 8.190 nan 0.000 0.428 116 M N 5.969 125.322 119.600 -0.412 0.000 2.253 116 M HA 0.710 5.190 4.480 0.000 0.000 0.314 116 M C -1.819 174.452 176.300 -0.048 0.000 1.019 116 M CA -0.606 54.565 55.300 -0.215 0.000 0.932 116 M CB 1.418 33.931 32.600 -0.144 0.000 1.606 116 M HN 0.561 nan 8.290 nan 0.000 0.430 117 F N 6.981 126.848 119.950 -0.138 0.000 2.562 117 F HA 0.668 5.196 4.527 0.001 0.000 0.319 117 F C -1.749 174.043 175.800 -0.013 0.000 1.154 117 F CA -1.321 56.658 58.000 -0.034 0.000 0.931 117 F CB 1.242 40.309 39.000 0.111 0.000 1.198 117 F HN 0.554 nan 8.300 nan 0.000 0.444 118 I N 8.434 128.795 120.570 -0.348 0.000 2.782 118 I HA 0.239 4.409 4.170 0.000 0.000 0.279 118 I C -2.476 173.362 176.117 -0.464 0.000 1.247 118 I CA -1.572 59.506 61.300 -0.371 0.000 1.062 118 I CB 1.024 38.900 38.000 -0.207 0.000 1.421 118 I HN 0.312 nan 8.210 nan 0.000 0.558 119 P HA 0.236 nan 4.420 nan 0.000 0.276 119 P C -0.282 176.878 177.300 -0.234 0.000 1.230 119 P CA -0.111 62.726 63.100 -0.439 0.000 0.776 119 P CB 1.540 32.947 31.700 -0.487 0.000 0.888 120 A N 3.787 126.498 122.820 -0.180 0.000 2.331 120 A HA 0.432 4.752 4.320 0.000 0.000 0.283 120 A C 0.005 177.505 177.584 -0.139 0.000 1.142 120 A CA -0.227 51.777 52.037 -0.055 0.000 0.812 120 A CB 0.318 19.312 19.000 -0.011 0.000 1.074 120 A HN 0.602 nan 8.150 nan 0.000 0.497 121 Q N 0.279 119.906 119.800 -0.288 0.000 2.416 121 Q HA 0.479 4.819 4.340 0.000 0.000 0.281 121 Q C -0.921 174.819 176.000 -0.433 0.000 1.067 121 Q CA -0.777 54.809 55.803 -0.361 0.000 0.809 121 Q CB 2.934 31.412 28.738 -0.432 0.000 1.418 121 Q HN 0.783 nan 8.270 nan 0.000 0.411 122 R N 1.781 122.149 120.500 -0.220 0.000 2.387 122 R HA 0.566 4.906 4.340 0.000 0.000 0.314 122 R C -1.736 174.553 176.300 -0.018 0.000 0.958 122 R CA -0.599 55.429 56.100 -0.119 0.000 0.846 122 R CB 0.874 31.144 30.300 -0.050 0.000 1.147 122 R HN 0.518 nan 8.270 nan 0.000 0.447 123 L N 2.829 124.109 121.223 0.096 0.000 2.356 123 L HA 0.472 4.812 4.340 0.000 0.000 0.277 123 L C -1.239 175.778 176.870 0.244 0.000 0.996 123 L CA -0.006 54.962 54.840 0.214 0.000 0.822 123 L CB 2.383 44.683 42.059 0.401 0.000 1.256 123 L HN 0.529 nan 8.230 nan 0.000 0.413 124 S N 5.383 121.196 115.700 0.187 0.000 2.457 124 S HA 0.767 5.237 4.470 0.000 0.000 0.289 124 S C -0.747 173.995 174.600 0.236 0.000 1.163 124 S CA -0.318 57.981 58.200 0.164 0.000 1.078 124 S CB 0.405 63.645 63.200 0.067 0.000 0.987 124 S HN 0.531 nan 8.310 nan 0.000 0.482 125 F N -0.064 119.885 119.950 -0.001 0.000 2.643 125 F HA 0.656 5.183 4.527 0.000 0.000 0.314 125 F C -0.842 174.950 175.800 -0.013 0.000 1.096 125 F CA -1.629 56.362 58.000 -0.016 0.000 0.953 125 F CB 0.993 39.969 39.000 -0.039 0.000 1.345 125 F HN 0.268 nan 8.300 nan 0.000 0.468 126 M N 3.172 122.743 119.600 -0.048 0.000 2.307 126 M HA 0.326 4.807 4.480 0.000 0.000 0.346 126 M C -0.773 175.364 176.300 -0.272 0.000 1.552 126 M CA 0.167 55.392 55.300 -0.124 0.000 1.116 126 M CB 0.273 32.885 32.600 0.020 0.000 1.889 126 M HN 0.717 nan 8.290 nan 0.000 0.460 127 c N 3.950 122.351 118.600 -0.331 0.000 2.989 127 c HA 0.315 4.885 4.570 0.000 0.000 0.397 127 c C -1.348 172.658 174.090 -0.141 0.000 1.022 127 c CA -0.951 55.214 56.329 -0.273 0.000 1.232 127 c CB 1.570 43.730 42.510 -0.583 0.000 1.638 127 c HN 0.869 nan 8.230 nan 0.000 0.534 128 D N 6.534 126.898 120.400 -0.060 0.000 2.380 128 D HA 0.400 5.040 4.640 0.000 0.000 0.230 128 D C -1.362 174.919 176.300 -0.032 0.000 1.154 128 D CA -1.767 52.209 54.000 -0.041 0.000 0.859 128 D CB 1.605 42.387 40.800 -0.030 0.000 1.045 128 D HN 0.544 nan 8.370 nan 0.000 0.495 129 P HA 0.052 nan 4.420 nan 0.000 0.255 129 P C -0.061 177.184 177.300 -0.091 0.000 1.301 129 P CA -0.218 62.855 63.100 -0.044 0.000 0.817 129 P CB -0.098 31.618 31.700 0.027 0.000 1.259 130 T N 0.882 115.398 114.554 -0.064 0.000 2.905 130 T HA 0.282 4.632 4.350 0.000 0.000 0.299 130 T C 1.506 176.152 174.700 -0.090 0.000 1.024 130 T CA 1.642 63.707 62.100 -0.058 0.000 1.151 130 T CB -0.166 68.677 68.868 -0.041 0.000 0.987 130 T HN 0.388 nan 8.240 nan 0.000 0.535 131 G N 1.678 110.431 108.800 -0.078 0.000 2.176 131 G HA2 -0.326 3.634 3.960 0.000 0.000 0.232 131 G HA3 -0.326 3.634 3.960 0.000 0.000 0.232 131 G C 1.123 175.950 174.900 -0.121 0.000 0.986 131 G CA 0.481 45.527 45.100 -0.090 0.000 0.643 131 G HN 1.163 nan 8.290 nan 0.000 0.522 132 V N -0.151 119.676 119.914 -0.144 0.000 2.594 132 V HA 0.037 4.157 4.120 0.000 0.000 0.253 132 V C 1.676 177.757 176.094 -0.021 0.000 1.069 132 V CA 2.490 64.697 62.300 -0.155 0.000 1.082 132 V CB -0.283 31.465 31.823 -0.126 0.000 0.680 132 V HN 0.564 nan 8.190 nan 0.000 0.469 133 D N 1.380 121.778 120.400 -0.003 0.000 2.561 133 D HA 0.183 4.823 4.640 0.000 0.000 0.232 133 D C 0.599 176.894 176.300 -0.009 0.000 1.198 133 D CA 0.644 54.650 54.000 0.010 0.000 0.826 133 D CB -0.091 40.721 40.800 0.019 0.000 0.992 133 D HN 0.737 nan 8.370 nan 0.000 0.490 134 S N -1.846 113.839 115.700 -0.024 0.000 2.632 134 S HA 0.299 4.770 4.470 0.000 0.000 0.289 134 S C 0.880 175.463 174.600 -0.027 0.000 1.115 134 S CA -0.817 57.368 58.200 -0.026 0.000 0.889 134 S CB 2.577 65.757 63.200 -0.034 0.000 1.116 134 S HN -0.019 nan 8.310 nan 0.000 0.486 135 E N 0.614 120.801 120.200 -0.022 0.000 2.118 135 E HA -0.206 4.144 4.350 0.000 0.000 0.195 135 E C 1.287 177.871 176.600 -0.027 0.000 0.992 135 E CA 1.600 57.989 56.400 -0.019 0.000 0.804 135 E CB -0.133 29.558 29.700 -0.015 0.000 0.741 135 E HN 0.814 nan 8.360 nan 0.000 0.458 136 E N -0.309 119.869 120.200 -0.036 0.000 2.358 136 E HA 0.065 4.415 4.350 0.000 0.000 0.195 136 E C 0.976 177.534 176.600 -0.069 0.000 1.010 136 E CA 0.198 56.572 56.400 -0.043 0.000 0.856 136 E CB 0.136 29.811 29.700 -0.041 0.000 0.795 136 E HN 0.370 nan 8.360 nan 0.000 0.504 137 G N 1.198 109.944 108.800 -0.091 0.000 2.752 137 G HA2 -0.161 3.799 3.960 0.000 0.000 0.234 137 G HA3 -0.161 3.799 3.960 0.000 0.000 0.234 137 G C -0.318 174.439 174.900 -0.238 0.000 1.367 137 G CA -0.462 44.537 45.100 -0.168 0.000 0.879 137 G HN 0.453 nan 8.290 nan 0.000 0.563 138 A N -1.216 121.332 122.820 -0.454 0.000 2.311 138 A HA 0.946 5.266 4.320 0.000 0.000 0.334 138 A C 0.207 177.578 177.584 -0.354 0.000 1.139 138 A CA 0.587 52.348 52.037 -0.460 0.000 0.830 138 A CB 1.707 20.300 19.000 -0.678 0.000 1.234 138 A HN 1.611 nan 8.150 nan 0.000 0.483 139 T N 0.443 114.921 114.554 -0.127 0.000 2.848 139 T HA 0.562 4.912 4.350 0.000 0.000 0.285 139 T C -0.859 173.910 174.700 0.116 0.000 0.995 139 T CA -0.200 61.918 62.100 0.030 0.000 0.970 139 T CB 0.784 69.660 68.868 0.014 0.000 0.976 139 T HN 0.768 nan 8.240 nan 0.000 0.441 140 c N 1.993 120.735 118.600 0.238 0.000 3.154 140 c HA 1.034 5.605 4.570 0.000 0.000 0.312 140 c C -0.331 173.898 174.090 0.232 0.000 1.349 140 c CA -0.567 55.916 56.329 0.256 0.000 1.518 140 c CB 1.508 44.229 42.510 0.351 0.000 1.934 140 c HN 1.104 nan 8.230 nan 0.000 0.462 141 A N 0.313 123.281 122.820 0.246 0.000 2.594 141 A HA 0.876 5.196 4.320 0.000 0.000 0.295 141 A C -1.651 175.971 177.584 0.063 0.000 1.071 141 A CA -0.444 51.651 52.037 0.097 0.000 0.685 141 A CB 1.599 20.631 19.000 0.053 0.000 1.285 141 A HN 1.614 nan 8.150 nan 0.000 0.405 142 V N 1.531 121.353 119.914 -0.155 0.000 2.817 142 V HA 0.552 4.672 4.120 0.000 0.000 0.303 142 V C -1.202 174.709 176.094 -0.306 0.000 1.151 142 V CA -0.697 61.427 62.300 -0.292 0.000 0.929 142 V CB 1.961 33.353 31.823 -0.719 0.000 1.030 142 V HN 0.923 nan 8.190 nan 0.000 0.427 143 K N 5.545 125.773 120.400 -0.286 0.000 2.143 143 K HA 0.625 4.945 4.320 0.000 0.000 0.272 143 K C -1.453 174.752 176.600 -0.659 0.000 1.001 143 K CA -0.134 55.986 56.287 -0.277 0.000 0.915 143 K CB 1.530 33.961 32.500 -0.115 0.000 1.047 143 K HN 0.557 nan 8.250 nan 0.000 0.458 144 F N 0.341 120.048 119.950 -0.405 0.000 2.520 144 F HA 0.601 5.128 4.527 0.000 0.000 0.322 144 F C 0.708 176.237 175.800 -0.451 0.000 1.103 144 F CA -0.381 57.384 58.000 -0.390 0.000 0.926 144 F CB 2.457 41.434 39.000 -0.037 0.000 1.154 144 F HN 0.651 nan 8.300 nan 0.000 0.453 145 G N 0.383 108.990 108.800 -0.322 0.000 2.495 145 G HA2 0.379 4.339 3.960 0.000 0.000 0.294 145 G HA3 0.379 4.339 3.960 0.000 0.000 0.294 145 G C -1.583 173.516 174.900 0.332 0.000 1.397 145 G CA -0.887 44.240 45.100 0.045 0.000 0.790 145 G HN 0.594 nan 8.290 nan 0.000 0.486 146 S N -0.635 115.287 115.700 0.371 0.000 2.560 146 S HA 0.104 4.575 4.470 0.000 0.000 0.284 146 S C 1.027 175.942 174.600 0.525 0.000 1.327 146 S CA -0.028 58.428 58.200 0.426 0.000 1.055 146 S CB 0.295 63.741 63.200 0.410 0.000 0.868 146 S HN 0.564 nan 8.310 nan 0.000 0.506 147 W N 3.939 125.393 121.300 0.257 0.000 2.453 147 W HA -0.013 4.648 4.660 0.000 0.000 0.289 147 W C 1.357 177.916 176.519 0.066 0.000 1.215 147 W CA 1.497 58.931 57.345 0.147 0.000 1.297 147 W CB 0.073 29.590 29.460 0.095 0.000 1.113 147 W HN 0.724 nan 8.180 nan 0.000 0.551 148 V N -3.621 116.373 119.914 0.134 0.000 3.502 148 V HA 0.270 4.390 4.120 0.000 0.000 0.288 148 V C -0.625 175.385 176.094 -0.140 0.000 1.461 148 V CA -0.218 62.026 62.300 -0.093 0.000 1.029 148 V CB -0.832 30.895 31.823 -0.160 0.000 0.843 148 V HN -0.043 nan 8.190 nan 0.000 0.438 149 Y N 2.576 122.971 120.300 0.159 0.000 2.330 149 Y HA 0.713 5.263 4.550 0.000 0.000 0.336 149 Y C 1.119 177.085 175.900 0.110 0.000 1.036 149 Y CA -0.020 58.160 58.100 0.134 0.000 1.125 149 Y CB 1.693 40.239 38.460 0.144 0.000 1.194 149 Y HN 0.303 nan 8.280 nan 0.000 0.469 150 S N 0.847 116.653 115.700 0.177 0.000 2.641 150 S HA 0.268 4.738 4.470 0.000 0.000 0.261 150 S C 1.529 176.064 174.600 -0.110 0.000 1.257 150 S CA -0.235 57.874 58.200 -0.152 0.000 0.983 150 S CB 0.890 63.825 63.200 -0.442 0.000 0.990 150 S HN 0.926 nan 8.310 nan 0.000 0.572 151 G N -0.663 107.942 108.800 -0.324 0.000 2.535 151 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 151 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 151 G C 0.869 175.708 174.900 -0.101 0.000 1.122 151 G CA 0.120 45.094 45.100 -0.210 0.000 0.769 151 G HN 0.700 nan 8.290 nan 0.000 0.549 152 F N -0.017 119.886 119.950 -0.078 0.000 2.558 152 F HA 0.108 4.636 4.527 0.001 0.000 0.298 152 F C 2.556 178.351 175.800 -0.009 0.000 1.119 152 F CA 0.617 58.595 58.000 -0.036 0.000 1.451 152 F CB 0.416 39.393 39.000 -0.038 0.000 1.091 152 F HN 0.194 nan 8.300 nan 0.000 0.563 153 E N -0.229 120.083 120.200 0.186 0.000 2.306 153 E HA 0.249 4.599 4.350 0.000 0.000 0.201 153 E C 0.112 176.715 176.600 0.005 0.000 0.874 153 E CA 0.397 56.860 56.400 0.106 0.000 0.972 153 E CB 0.814 30.640 29.700 0.210 0.000 0.957 153 E HN 0.123 nan 8.360 nan 0.000 0.492 154 I N 1.626 122.220 120.570 0.040 0.000 2.439 154 I HA 0.250 4.420 4.170 0.000 0.000 0.285 154 I C -1.078 175.068 176.117 0.048 0.000 1.021 154 I CA -0.886 60.428 61.300 0.023 0.000 1.091 154 I CB 1.746 39.772 38.000 0.043 0.000 1.242 154 I HN -0.049 nan 8.210 nan 0.000 0.439 155 D N 6.531 126.957 120.400 0.044 0.000 2.175 155 D HA 0.548 5.189 4.640 0.000 0.000 0.248 155 D C -0.968 175.365 176.300 0.056 0.000 1.047 155 D CA -0.034 53.991 54.000 0.041 0.000 0.883 155 D CB 1.421 42.245 40.800 0.039 0.000 1.180 155 D HN 0.309 nan 8.370 nan 0.000 0.438 156 L N 3.115 124.370 121.223 0.053 0.000 2.334 156 L HA 0.574 4.914 4.340 0.000 0.000 0.273 156 L C -0.066 176.832 176.870 0.046 0.000 1.013 156 L CA -0.725 54.151 54.840 0.060 0.000 0.816 156 L CB 1.481 43.581 42.059 0.069 0.000 1.278 156 L HN 0.554 nan 8.230 nan 0.000 0.431 157 K N 0.216 120.642 120.400 0.043 0.000 2.578 157 K HA 0.667 4.988 4.320 0.000 0.000 0.287 157 K C -1.329 175.284 176.600 0.022 0.000 1.010 157 K CA -0.809 55.497 56.287 0.032 0.000 0.889 157 K CB 2.047 34.565 32.500 0.030 0.000 1.514 157 K HN 0.497 nan 8.250 nan 0.000 0.424 158 T N -2.108 112.457 114.554 0.018 0.000 2.908 158 T HA 0.303 4.653 4.350 0.000 0.000 0.290 158 T C -0.133 174.570 174.700 0.006 0.000 1.034 158 T CA -0.684 61.421 62.100 0.008 0.000 1.010 158 T CB 1.551 70.429 68.868 0.017 0.000 1.068 158 T HN 0.493 nan 8.240 nan 0.000 0.481 159 D N 0.533 120.933 120.400 -0.001 0.000 2.249 159 D HA 0.123 4.763 4.640 0.000 0.000 0.205 159 D C 0.774 177.075 176.300 0.003 0.000 0.962 159 D CA 1.131 55.131 54.000 -0.001 0.000 0.860 159 D CB 0.457 41.253 40.800 -0.007 0.000 0.955 159 D HN 0.710 nan 8.370 nan 0.000 0.505 160 T N -0.302 114.255 114.554 0.005 0.000 2.894 160 T HA 0.168 4.519 4.350 0.000 0.000 0.309 160 T C -0.745 173.962 174.700 0.013 0.000 1.208 160 T CA -0.739 61.366 62.100 0.008 0.000 1.016 160 T CB 1.802 70.674 68.868 0.007 0.000 1.192 160 T HN -0.154 nan 8.240 nan 0.000 0.491 161 D N 1.862 122.270 120.400 0.013 0.000 2.340 161 D HA 0.039 4.679 4.640 0.000 0.000 0.220 161 D C 0.136 176.444 176.300 0.012 0.000 1.039 161 D CA 0.148 54.157 54.000 0.015 0.000 0.866 161 D CB 0.248 41.056 40.800 0.013 0.000 0.913 161 D HN 0.320 nan 8.370 nan 0.000 0.523 162 Q N 1.139 120.946 119.800 0.011 0.000 2.314 162 Q HA 0.258 4.598 4.340 0.000 0.000 0.257 162 Q C -0.097 175.912 176.000 0.014 0.000 0.975 162 Q CA -0.587 55.221 55.803 0.008 0.000 0.933 162 Q CB 2.016 30.758 28.738 0.006 0.000 1.195 162 Q HN 0.035 nan 8.270 nan 0.000 0.426 163 V N 2.633 122.555 119.914 0.012 0.000 2.788 163 V HA -0.120 4.000 4.120 0.000 0.000 0.307 163 V C 0.606 176.715 176.094 0.025 0.000 1.069 163 V CA 0.027 62.342 62.300 0.026 0.000 1.173 163 V CB 0.567 32.389 31.823 -0.002 0.000 0.925 163 V HN 0.650 nan 8.190 nan 0.000 0.492 164 D N 4.255 124.679 120.400 0.040 0.000 2.346 164 D HA 0.131 4.771 4.640 0.000 0.000 0.260 164 D C 0.459 176.786 176.300 0.045 0.000 1.252 164 D CA 0.257 54.279 54.000 0.038 0.000 0.895 164 D CB 0.548 41.373 40.800 0.041 0.000 1.097 164 D HN 0.455 nan 8.370 nan 0.000 0.489 165 L N 2.949 124.197 121.223 0.042 0.000 2.769 165 L HA 0.057 4.397 4.340 0.000 0.000 0.240 165 L C 2.036 178.960 176.870 0.091 0.000 1.163 165 L CA -0.062 54.819 54.840 0.068 0.000 0.962 165 L CB -0.012 42.057 42.059 0.016 0.000 1.258 165 L HN 0.381 nan 8.230 nan 0.000 0.513 166 S N -1.844 113.894 115.700 0.063 0.000 2.474 166 S HA -0.076 4.394 4.470 0.000 0.000 0.235 166 S C 1.461 176.101 174.600 0.065 0.000 0.997 166 S CA 0.987 59.223 58.200 0.059 0.000 0.949 166 S CB -0.064 63.163 63.200 0.046 0.000 0.766 166 S HN 0.305 nan 8.310 nan 0.000 0.517 167 S N -0.157 115.579 115.700 0.060 0.000 2.650 167 S HA 0.321 4.791 4.470 0.000 0.000 0.240 167 S C -0.337 174.285 174.600 0.036 0.000 1.007 167 S CA -0.728 57.488 58.200 0.026 0.000 0.984 167 S CB -0.173 62.997 63.200 -0.051 0.000 0.910 167 S HN 0.626 nan 8.310 nan 0.000 0.509 168 Y N 2.807 123.110 120.300 0.005 0.000 2.526 168 Y HA 0.155 4.705 4.550 0.000 0.000 0.330 168 Y C 0.095 176.053 175.900 0.096 0.000 1.156 168 Y CA -0.779 57.344 58.100 0.038 0.000 1.419 168 Y CB 0.114 38.593 38.460 0.031 0.000 1.250 168 Y HN 0.301 nan 8.280 nan 0.000 0.540 169 Y N 6.397 126.323 120.300 -0.624 0.000 2.677 169 Y HA 0.195 4.746 4.550 0.001 0.000 0.335 169 Y C 0.979 176.781 175.900 -0.164 0.000 1.162 169 Y CA -0.400 57.485 58.100 -0.358 0.000 1.483 169 Y CB 0.506 38.730 38.460 -0.392 0.000 1.209 169 Y HN 0.795 nan 8.280 nan 0.000 0.528 170 A N 3.606 126.251 122.820 -0.291 0.000 2.019 170 A HA -0.108 4.213 4.320 0.000 0.000 0.219 170 A C 1.784 179.109 177.584 -0.431 0.000 1.164 170 A CA 1.785 53.678 52.037 -0.240 0.000 0.644 170 A CB -0.350 18.575 19.000 -0.124 0.000 0.805 170 A HN 0.644 nan 8.150 nan 0.000 0.449 171 S N -0.322 114.764 115.700 -1.024 0.000 2.601 171 S HA 0.229 4.699 4.470 0.000 0.000 0.244 171 S C 0.554 174.740 174.600 -0.689 0.000 1.001 171 S CA -0.012 57.721 58.200 -0.778 0.000 0.984 171 S CB -0.094 62.781 63.200 -0.542 0.000 0.842 171 S HN 0.509 nan 8.310 nan 0.000 0.474 172 S N 1.838 117.192 115.700 -0.577 0.000 2.566 172 S HA 0.060 4.530 4.470 0.000 0.000 0.280 172 S C 1.396 175.991 174.600 -0.008 0.000 1.343 172 S CA -0.139 58.053 58.200 -0.013 0.000 1.036 172 S CB 0.396 63.683 63.200 0.146 0.000 0.866 172 S HN 0.212 nan 8.310 nan 0.000 0.526 173 K N 2.053 122.451 120.400 -0.004 0.000 2.362 173 K HA -0.022 4.298 4.320 0.000 0.000 0.200 173 K C -0.367 175.948 176.600 -0.476 0.000 1.046 173 K CA 1.119 57.247 56.287 -0.265 0.000 0.952 173 K CB -0.247 32.029 32.500 -0.373 0.000 0.753 173 K HN 0.645 nan 8.250 nan 0.000 0.466 174 Y N 0.281 120.692 120.300 0.185 0.000 2.425 174 Y HA 0.255 4.805 4.550 0.000 0.000 0.344 174 Y C 0.185 176.232 175.900 0.244 0.000 0.969 174 Y CA -1.140 57.100 58.100 0.233 0.000 1.052 174 Y CB 1.720 40.365 38.460 0.309 0.000 1.215 174 Y HN -0.106 nan 8.280 nan 0.000 0.451 175 E N 3.346 123.723 120.200 0.294 0.000 2.266 175 E HA 0.364 4.715 4.350 0.000 0.000 0.277 175 E C -1.063 175.581 176.600 0.074 0.000 1.018 175 E CA -0.653 55.834 56.400 0.145 0.000 0.840 175 E CB 0.780 30.533 29.700 0.089 0.000 1.082 175 E HN 0.462 nan 8.360 nan 0.000 0.395 176 I N 6.279 126.760 120.570 -0.149 0.000 2.325 176 I HA 0.051 4.222 4.170 0.000 0.000 0.291 176 I C 1.045 177.119 176.117 -0.072 0.000 1.019 176 I CA -0.010 61.192 61.300 -0.164 0.000 1.302 176 I CB 0.909 38.651 38.000 -0.430 0.000 1.401 176 I HN 0.778 nan 8.210 nan 0.000 0.485 177 L N 4.264 125.482 121.223 -0.008 0.000 2.202 177 L HA 0.065 4.405 4.340 0.000 0.000 0.205 177 L C 0.684 177.543 176.870 -0.017 0.000 1.083 177 L CA 0.632 55.467 54.840 -0.008 0.000 0.790 177 L CB -0.132 41.929 42.059 0.003 0.000 0.942 177 L HN 0.800 nan 8.230 nan 0.000 0.452 178 S N -1.257 114.435 115.700 -0.013 0.000 2.567 178 S HA 0.774 5.244 4.470 0.000 0.000 0.270 178 S C -1.076 173.511 174.600 -0.021 0.000 1.152 178 S CA -0.448 57.741 58.200 -0.019 0.000 0.835 178 S CB 2.377 65.573 63.200 -0.008 0.000 1.115 178 S HN 0.092 nan 8.310 nan 0.000 0.459 179 A N 1.417 124.218 122.820 -0.032 0.000 2.466 179 A HA 0.835 5.155 4.320 0.000 0.000 0.284 179 A C -0.298 177.266 177.584 -0.034 0.000 1.049 179 A CA -0.279 51.733 52.037 -0.042 0.000 0.760 179 A CB 1.043 20.004 19.000 -0.066 0.000 1.274 179 A HN 1.778 nan 8.150 nan 0.000 0.412 180 T N -0.172 114.361 114.554 -0.036 0.000 2.916 180 T HA 0.775 5.125 4.350 0.000 0.000 0.292 180 T C -0.798 173.883 174.700 -0.033 0.000 1.055 180 T CA -0.683 61.404 62.100 -0.022 0.000 1.009 180 T CB 1.708 70.570 68.868 -0.010 0.000 1.118 180 T HN 0.976 nan 8.240 nan 0.000 0.497 181 Q N 0.661 120.459 119.800 -0.003 0.000 2.294 181 Q HA 0.585 4.926 4.340 0.000 0.000 0.264 181 Q C -1.556 174.462 176.000 0.030 0.000 0.992 181 Q CA -0.863 54.951 55.803 0.018 0.000 0.747 181 Q CB 1.663 30.456 28.738 0.092 0.000 1.262 181 Q HN 0.617 nan 8.270 nan 0.000 0.452 182 T N 2.127 116.697 114.554 0.027 0.000 2.879 182 T HA 0.372 4.722 4.350 0.000 0.000 0.290 182 T C -0.652 174.068 174.700 0.033 0.000 0.993 182 T CA -0.707 61.409 62.100 0.026 0.000 0.975 182 T CB 1.624 70.502 68.868 0.017 0.000 0.981 182 T HN 0.555 nan 8.240 nan 0.000 0.439 183 R N 2.662 123.182 120.500 0.033 0.000 2.537 183 R HA 0.211 4.551 4.340 0.000 0.000 0.280 183 R C -0.530 175.786 176.300 0.027 0.000 1.058 183 R CA 0.135 56.256 56.100 0.034 0.000 1.057 183 R CB 0.442 30.759 30.300 0.029 0.000 0.973 183 R HN 0.617 nan 8.270 nan 0.000 0.438 184 Q N 2.817 122.633 119.800 0.027 0.000 2.356 184 Q HA 0.377 4.717 4.340 0.000 0.000 0.270 184 Q C -1.339 174.662 176.000 0.002 0.000 1.058 184 Q CA -1.012 54.803 55.803 0.020 0.000 0.802 184 Q CB 2.979 31.735 28.738 0.029 0.000 1.303 184 Q HN 0.365 nan 8.270 nan 0.000 0.444 185 V N 2.586 122.483 119.914 -0.029 0.000 2.417 185 V HA 0.320 4.440 4.120 0.000 0.000 0.291 185 V C -0.513 175.488 176.094 -0.154 0.000 1.024 185 V CA -0.678 61.552 62.300 -0.116 0.000 0.861 185 V CB 1.608 33.336 31.823 -0.159 0.000 0.985 185 V HN 0.719 nan 8.190 nan 0.000 0.436 186 Q N 2.952 122.649 119.800 -0.172 0.000 2.337 186 Q HA 0.602 4.942 4.340 0.000 0.000 0.266 186 Q C -1.195 174.679 176.000 -0.210 0.000 1.023 186 Q CA -0.673 55.066 55.803 -0.108 0.000 0.829 186 Q CB 2.550 31.289 28.738 0.002 0.000 1.306 186 Q HN 0.794 nan 8.270 nan 0.000 0.449 193 E N 3.496 123.720 120.200 0.040 0.000 2.313 193 E HA 0.416 4.766 4.350 0.000 0.000 0.272 193 E C -2.574 173.724 176.600 -0.503 0.000 1.038 193 E CA -1.799 54.379 56.400 -0.370 0.000 0.863 193 E CB 1.228 30.695 29.700 -0.388 0.000 1.060 193 E HN 0.142 nan 8.360 nan 0.000 0.402 194 P HA 0.182 nan 4.420 nan 0.000 0.278 194 P C -1.236 175.633 177.300 -0.719 0.000 1.238 194 P CA -0.175 62.597 63.100 -0.546 0.000 0.794 194 P CB 0.224 31.642 31.700 -0.470 0.000 0.955 195 Y N 1.701 121.853 120.300 -0.247 0.000 2.364 195 Y HA 0.423 4.973 4.550 0.000 0.000 0.340 195 Y C 0.442 176.283 175.900 -0.097 0.000 0.975 195 Y CA -0.732 57.289 58.100 -0.132 0.000 1.089 195 Y CB 1.613 40.014 38.460 -0.099 0.000 1.192 195 Y HN 0.132 nan 8.280 nan 0.000 0.454 196 I N 3.162 123.791 120.570 0.100 0.000 2.509 196 I HA 0.409 4.580 4.170 0.000 0.000 0.293 196 I C -0.804 175.392 176.117 0.131 0.000 1.020 196 I CA -1.051 60.288 61.300 0.064 0.000 1.088 196 I CB 1.505 39.522 38.000 0.028 0.000 1.267 196 I HN 0.730 nan 8.210 nan 0.000 0.430 197 D N 3.656 124.113 120.400 0.094 0.000 2.579 197 D HA 0.626 5.267 4.640 0.000 0.000 0.257 197 D C -1.357 174.978 176.300 0.057 0.000 1.176 197 D CA -0.632 53.409 54.000 0.067 0.000 0.914 197 D CB 2.117 42.944 40.800 0.044 0.000 1.431 197 D HN 0.127 nan 8.370 nan 0.000 0.454 198 V N 1.070 121.027 119.914 0.073 0.000 2.409 198 V HA 0.436 4.556 4.120 0.000 0.000 0.291 198 V C -0.615 175.541 176.094 0.103 0.000 1.020 198 V CA -0.833 61.526 62.300 0.099 0.000 0.848 198 V CB 1.090 32.999 31.823 0.143 0.000 0.990 198 V HN 0.625 nan 8.190 nan 0.000 0.430 199 N N 4.116 122.846 118.700 0.050 0.000 2.420 199 N HA 0.337 5.078 4.740 0.000 0.000 0.249 199 N C -0.878 174.617 175.510 -0.025 0.000 1.033 199 N CA -0.392 52.666 53.050 0.013 0.000 0.944 199 N CB 1.192 39.684 38.487 0.008 0.000 1.113 199 N HN 0.582 nan 8.380 nan 0.000 0.502 200 L N 5.160 126.334 121.223 -0.083 0.000 2.278 200 L HA 0.473 4.813 4.340 0.000 0.000 0.287 200 L C -1.184 175.595 176.870 -0.151 0.000 1.072 200 L CA -0.330 54.382 54.840 -0.213 0.000 0.819 200 L CB 0.753 42.533 42.059 -0.465 0.000 1.176 200 L HN 0.278 nan 8.230 nan 0.000 0.435 201 V N 6.241 126.098 119.914 -0.095 0.000 2.407 201 V HA 0.522 4.642 4.120 0.000 0.000 0.291 201 V C -0.501 175.585 176.094 -0.014 0.000 1.018 201 V CA -0.626 61.657 62.300 -0.029 0.000 0.842 201 V CB 1.811 33.631 31.823 -0.004 0.000 0.996 201 V HN 0.494 nan 8.190 nan 0.000 0.426 202 V N 5.425 125.366 119.914 0.043 0.000 2.487 202 V HA 0.485 4.606 4.120 0.000 0.000 0.298 202 V C -0.186 176.041 176.094 0.221 0.000 1.028 202 V CA -0.989 61.360 62.300 0.081 0.000 0.860 202 V CB 1.922 33.766 31.823 0.035 0.000 0.991 202 V HN 0.803 nan 8.190 nan 0.000 0.427 203 K N 5.629 126.127 120.400 0.164 0.000 2.213 203 K HA 0.771 5.091 4.320 0.000 0.000 0.270 203 K C -0.973 175.754 176.600 0.213 0.000 1.002 203 K CA -0.289 56.084 56.287 0.145 0.000 0.868 203 K CB 1.698 34.221 32.500 0.039 0.000 1.093 203 K HN 0.660 nan 8.250 nan 0.000 0.454 204 F N -0.210 119.732 119.950 -0.014 0.000 2.662 204 F HA 0.669 5.197 4.527 0.001 0.000 0.312 204 F C -1.079 174.755 175.800 0.055 0.000 1.113 204 F CA -1.356 56.649 58.000 0.008 0.000 0.951 204 F CB 1.524 40.524 39.000 -0.001 0.000 1.344 204 F HN 0.499 nan 8.300 nan 0.000 0.462 205 R N 0.045 120.661 120.500 0.194 0.000 2.710 205 R HA 0.420 4.760 4.340 0.000 0.000 0.270 205 R C -1.754 174.717 176.300 0.285 0.000 1.021 205 R CA -1.031 55.144 56.100 0.125 0.000 0.889 205 R CB 1.642 31.953 30.300 0.020 0.000 1.243 205 R HN 0.756 nan 8.270 nan 0.000 0.464 206 E N 1.841 122.168 120.200 0.212 0.000 2.480 206 E HA -0.030 4.320 4.350 0.000 0.000 0.258 206 E C -0.450 176.161 176.600 0.018 0.000 0.984 206 E CA 0.208 56.647 56.400 0.065 0.000 0.930 206 E CB 0.669 30.380 29.700 0.019 0.000 0.936 206 E HN 0.209 nan 8.360 nan 0.000 0.466 207 R N 3.968 124.446 120.500 -0.037 0.000 2.399 207 R HA -0.006 4.335 4.340 0.000 0.000 0.324 207 R C 0.417 176.698 176.300 -0.032 0.000 1.030 207 R CA -0.095 55.993 56.100 -0.019 0.000 0.984 207 R CB 0.224 30.502 30.300 -0.038 0.000 0.961 207 R HN 0.360 nan 8.270 nan 0.000 0.433 208 R N 0.000 120.492 120.500 -0.014 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.091 56.100 -0.015 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