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 3jsk_1_P DATA FIRST_RESID 35 DATA SEQUENCE GLSKPLLELM PTLGTDAFTF SPIRESTVSR AMTRRYFADL DAHAETDIVI DATA SEQUENCE VGAGSCGLSA AYVLSTLRPD LRITIVEAGV APGGGAWLGG QLFSAMVMRK DATA SEQUENCE PADVFLDEVG VPYEDEGDYV VVKHAALFTS TVLSKVLQRP NVKLFNATTV DATA SEQUENCE EDLITRKHXX XXXXXXXXXX XXXXXKVRIA GVVTNWTLVS MHHDDQSXMD DATA SEQUENCE PNTINAPVII STTGHDGPFG AFSVKRLVSM KQMERLNGMR GLDMQSAEDA DATA SEQUENCE IVNNTREIVP GLIVGGMELS EIDGANRMGP TFGAMALSGV KAAHEAIRVF DATA SEQUENCE DLRKAQND 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 35 G C 0.000 174.896 174.900 -0.007 0.000 0.946 35 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 36 L N 0.569 121.788 121.223 -0.008 0.000 2.456 36 L HA 0.406 4.746 4.340 0.000 0.000 0.246 36 L C 1.574 178.440 176.870 -0.006 0.000 1.238 36 L CA -0.250 54.586 54.840 -0.008 0.000 0.826 36 L CB 0.566 42.619 42.059 -0.010 0.000 1.150 36 L HN 0.753 nan 8.230 nan 0.000 0.514 37 S N -0.782 114.915 115.700 -0.005 0.000 2.601 37 S HA 0.187 4.657 4.470 0.000 0.000 0.271 37 S C 0.596 175.193 174.600 -0.004 0.000 1.305 37 S CA -0.750 57.448 58.200 -0.003 0.000 1.022 37 S CB 1.401 64.601 63.200 -0.000 0.000 0.940 37 S HN 0.534 nan 8.310 nan 0.000 0.525 38 K N 1.438 121.836 120.400 -0.003 0.000 2.057 38 K HA -0.026 4.294 4.320 0.000 0.000 0.207 38 K C -0.975 175.624 176.600 -0.002 0.000 1.049 38 K CA 1.482 57.767 56.287 -0.003 0.000 0.931 38 K CB -1.250 31.249 32.500 -0.002 0.000 0.714 38 K HN 0.503 nan 8.250 nan 0.000 0.440 39 P HA -0.181 nan 4.420 nan 0.000 0.215 39 P C 1.266 178.566 177.300 0.001 0.000 1.153 39 P CA 0.898 64.000 63.100 0.003 0.000 0.853 39 P CB 0.125 31.829 31.700 0.007 0.000 0.788 40 L N -1.079 120.143 121.223 -0.002 0.000 2.072 40 L HA -0.058 4.282 4.340 0.000 0.000 0.205 40 L C 2.154 179.014 176.870 -0.017 0.000 1.079 40 L CA 1.632 56.467 54.840 -0.009 0.000 0.752 40 L CB -1.400 40.653 42.059 -0.009 0.000 0.906 40 L HN -0.130 nan 8.230 nan 0.000 0.436 41 L N -0.537 120.678 121.223 -0.013 0.000 2.079 41 L HA -0.237 4.103 4.340 0.000 0.000 0.210 41 L C 2.350 179.211 176.870 -0.015 0.000 1.081 41 L CA 1.571 56.402 54.840 -0.015 0.000 0.752 41 L CB -0.493 41.559 42.059 -0.011 0.000 0.896 41 L HN 0.394 nan 8.230 nan 0.000 0.433 42 E N -0.524 119.671 120.200 -0.010 0.000 2.427 42 E HA -0.174 4.176 4.350 0.000 0.000 0.196 42 E C 1.858 178.454 176.600 -0.007 0.000 1.028 42 E CA 0.388 56.784 56.400 -0.007 0.000 0.864 42 E CB 0.206 29.905 29.700 -0.002 0.000 0.813 42 E HN 0.301 nan 8.360 nan 0.000 0.514 43 L N -0.166 121.049 121.223 -0.013 0.000 2.221 43 L HA 0.045 4.385 4.340 0.000 0.000 0.202 43 L C 1.951 178.789 176.870 -0.053 0.000 1.074 43 L CA 1.125 55.955 54.840 -0.018 0.000 0.795 43 L CB -0.074 41.975 42.059 -0.017 0.000 0.960 43 L HN 0.051 nan 8.230 nan 0.000 0.458 44 M N 0.221 119.783 119.600 -0.064 0.000 2.113 44 M HA -0.235 4.245 4.480 0.000 0.000 0.255 44 M C -0.205 176.050 176.300 -0.076 0.000 1.073 44 M CA 2.652 57.901 55.300 -0.084 0.000 1.091 44 M CB -1.810 30.753 32.600 -0.061 0.000 1.309 44 M HN 0.163 nan 8.290 nan 0.000 0.407 45 P HA -0.139 nan 4.420 nan 0.000 0.217 45 P C 1.173 178.455 177.300 -0.030 0.000 1.148 45 P CA 1.420 64.500 63.100 -0.033 0.000 0.834 45 P CB -0.245 31.444 31.700 -0.019 0.000 0.783 46 T N -0.548 113.990 114.554 -0.026 0.000 2.904 46 T HA -0.001 4.349 4.350 0.000 0.000 0.267 46 T C 0.778 175.469 174.700 -0.014 0.000 1.059 46 T CA 0.383 62.488 62.100 0.009 0.000 1.137 46 T CB -0.653 68.251 68.868 0.060 0.000 0.879 46 T HN 0.051 nan 8.240 nan 0.000 0.467 47 L N 1.689 122.821 121.223 -0.151 0.000 2.562 47 L HA 0.348 4.688 4.340 0.000 0.000 0.271 47 L C 1.506 178.299 176.870 -0.128 0.000 1.167 47 L CA 0.305 54.971 54.840 -0.291 0.000 0.917 47 L CB -0.113 41.715 42.059 -0.385 0.000 1.187 47 L HN 0.445 nan 8.230 nan 0.000 0.482 48 G N 1.705 110.469 108.800 -0.060 0.000 2.184 48 G HA2 -0.209 3.751 3.960 0.000 0.000 0.206 48 G HA3 -0.209 3.751 3.960 0.000 0.000 0.206 48 G C 0.153 175.066 174.900 0.022 0.000 0.995 48 G CA 0.006 45.099 45.100 -0.013 0.000 0.651 48 G HN 0.785 nan 8.290 nan 0.000 0.511 49 T N -3.070 111.514 114.554 0.050 0.000 2.907 49 T HA 0.610 4.960 4.350 0.000 0.000 0.290 49 T C 0.425 175.169 174.700 0.073 0.000 1.066 49 T CA 0.246 62.375 62.100 0.049 0.000 1.012 49 T CB 1.958 70.847 68.868 0.034 0.000 1.184 49 T HN -0.182 nan 8.240 nan 0.000 0.522 50 D N 0.413 120.839 120.400 0.044 0.000 2.350 50 D HA 0.050 4.690 4.640 0.000 0.000 0.216 50 D C 2.030 178.341 176.300 0.020 0.000 0.968 50 D CA 0.985 55.003 54.000 0.031 0.000 0.894 50 D CB -0.305 40.504 40.800 0.015 0.000 0.909 50 D HN 0.725 nan 8.370 nan 0.000 0.520 51 A N 0.355 123.197 122.820 0.037 0.000 2.066 51 A HA -0.052 4.268 4.320 0.000 0.000 0.218 51 A C 0.827 178.431 177.584 0.034 0.000 1.157 51 A CA 0.097 52.150 52.037 0.026 0.000 0.670 51 A CB -0.336 18.684 19.000 0.034 0.000 0.804 51 A HN 0.181 nan 8.150 nan 0.000 0.453 52 F N 0.114 120.022 119.950 -0.070 0.000 2.404 52 F HA 0.583 5.110 4.527 0.000 0.000 0.339 52 F C 0.004 175.728 175.800 -0.126 0.000 1.105 52 F CA 0.166 58.096 58.000 -0.117 0.000 1.087 52 F CB 1.503 40.419 39.000 -0.139 0.000 1.143 52 F HN -0.074 nan 8.300 nan 0.000 0.491 53 T N 5.796 119.462 114.554 -1.481 0.000 2.977 53 T HA 0.393 4.743 4.350 0.000 0.000 0.345 53 T C -1.313 172.766 174.700 -1.035 0.000 1.562 53 T CA -0.540 60.908 62.100 -1.087 0.000 1.090 53 T CB 0.274 68.893 68.868 -0.415 0.000 1.383 53 T HN 0.404 nan 8.240 nan 0.000 0.484 54 F N 2.229 121.858 119.950 -0.536 0.000 2.382 54 F HA 0.520 5.047 4.527 0.000 0.000 0.331 54 F C 1.564 177.267 175.800 -0.162 0.000 1.121 54 F CA -0.196 57.648 58.000 -0.259 0.000 1.183 54 F CB 1.201 40.139 39.000 -0.103 0.000 1.207 54 F HN 0.465 nan 8.300 nan 0.000 0.555 55 S N 2.084 117.858 115.700 0.123 0.000 2.576 55 S HA 0.155 4.625 4.470 0.000 0.000 0.272 55 S C -2.121 172.510 174.600 0.051 0.000 1.352 55 S CA -0.987 57.244 58.200 0.051 0.000 1.021 55 S CB 0.027 63.259 63.200 0.054 0.000 0.887 55 S HN 0.303 nan 8.310 nan 0.000 0.542 56 P HA 0.388 nan 4.420 nan 0.000 0.269 56 P C -0.758 176.548 177.300 0.010 0.000 1.217 56 P CA -0.148 62.959 63.100 0.012 0.000 0.783 56 P CB 0.355 32.058 31.700 0.004 0.000 0.898 57 I N 0.269 120.839 120.570 0.000 0.000 2.984 57 I HA 0.574 4.744 4.170 0.000 0.000 0.303 57 I C -1.523 174.587 176.117 -0.011 0.000 1.381 57 I CA -0.917 60.377 61.300 -0.009 0.000 0.988 57 I CB 2.325 40.309 38.000 -0.026 0.000 1.307 57 I HN 0.172 nan 8.210 nan 0.000 0.460 58 R N 2.999 123.491 120.500 -0.012 0.000 2.538 58 R HA 0.547 4.887 4.340 0.000 0.000 0.292 58 R C 0.198 176.489 176.300 -0.015 0.000 1.008 58 R CA -0.271 55.822 56.100 -0.012 0.000 0.896 58 R CB 1.396 31.692 30.300 -0.007 0.000 1.187 58 R HN 0.630 nan 8.270 nan 0.000 0.440 59 E N 1.033 121.222 120.200 -0.019 0.000 2.065 59 E HA -0.273 4.077 4.350 0.000 0.000 0.201 59 E C 1.330 177.921 176.600 -0.016 0.000 1.016 59 E CA 2.713 59.100 56.400 -0.022 0.000 0.818 59 E CB -0.093 29.593 29.700 -0.023 0.000 0.749 59 E HN 0.797 nan 8.360 nan 0.000 0.453 60 S N -0.220 115.473 115.700 -0.011 0.000 2.407 60 S HA -0.278 4.192 4.470 0.000 0.000 0.235 60 S C 2.056 176.655 174.600 -0.001 0.000 1.036 60 S CA 1.809 60.005 58.200 -0.006 0.000 1.013 60 S CB -1.032 62.166 63.200 -0.004 0.000 0.820 60 S HN 0.235 nan 8.310 nan 0.000 0.476 61 T N 2.388 116.941 114.554 -0.002 0.000 2.674 61 T HA -0.051 4.299 4.350 0.000 0.000 0.265 61 T C 1.952 176.655 174.700 0.005 0.000 1.039 61 T CA 1.567 63.669 62.100 0.004 0.000 1.150 61 T CB -0.712 68.157 68.868 0.002 0.000 0.864 61 T HN 0.344 nan 8.240 nan 0.000 0.427 62 V N 1.459 121.371 119.914 -0.004 0.000 2.287 62 V HA -0.186 3.934 4.120 0.000 0.000 0.248 62 V C 2.739 178.833 176.094 0.000 0.000 1.053 62 V CA 2.021 64.317 62.300 -0.006 0.000 1.027 62 V CB -1.027 30.782 31.823 -0.023 0.000 0.646 62 V HN 0.541 nan 8.190 nan 0.000 0.447 63 S N -0.144 115.553 115.700 -0.004 0.000 2.359 63 S HA -0.262 4.208 4.470 0.000 0.000 0.224 63 S C 2.200 176.811 174.600 0.019 0.000 1.035 63 S CA 1.915 60.115 58.200 -0.001 0.000 1.018 63 S CB -0.285 62.911 63.200 -0.007 0.000 0.876 63 S HN 0.570 nan 8.310 nan 0.000 0.448 64 R N 0.447 120.960 120.500 0.022 0.000 2.115 64 R HA 0.088 4.428 4.340 0.000 0.000 0.230 64 R C 2.622 178.954 176.300 0.054 0.000 1.111 64 R CA 1.109 57.232 56.100 0.038 0.000 0.976 64 R CB -0.518 29.800 30.300 0.030 0.000 0.870 64 R HN 0.527 nan 8.270 nan 0.000 0.445 65 A N 0.656 123.502 122.820 0.043 0.000 1.972 65 A HA -0.152 4.168 4.320 0.000 0.000 0.219 65 A C 2.039 179.665 177.584 0.070 0.000 1.169 65 A CA 1.313 53.380 52.037 0.050 0.000 0.635 65 A CB -0.258 18.761 19.000 0.033 0.000 0.810 65 A HN 0.191 nan 8.150 nan 0.000 0.446 66 M N -0.764 118.876 119.600 0.067 0.000 2.299 66 M HA -0.054 4.426 4.480 0.000 0.000 0.264 66 M C 2.476 178.866 176.300 0.151 0.000 1.095 66 M CA 1.680 57.035 55.300 0.092 0.000 1.165 66 M CB -0.755 31.872 32.600 0.046 0.000 1.349 66 M HN 0.588 nan 8.290 nan 0.000 0.446 67 T N -0.624 114.005 114.554 0.125 0.000 2.708 67 T HA -0.183 4.167 4.350 0.000 0.000 0.266 67 T C 1.910 176.764 174.700 0.257 0.000 1.037 67 T CA 1.437 63.644 62.100 0.178 0.000 1.146 67 T CB -0.525 68.409 68.868 0.109 0.000 0.865 67 T HN 0.305 nan 8.240 nan 0.000 0.435 68 R N 1.025 121.644 120.500 0.198 0.000 2.094 68 R HA -0.078 4.262 4.340 0.000 0.000 0.239 68 R C 2.919 179.368 176.300 0.249 0.000 1.137 68 R CA 1.661 57.898 56.100 0.228 0.000 0.943 68 R CB -0.167 30.223 30.300 0.150 0.000 0.850 68 R HN 0.445 nan 8.270 nan 0.000 0.433 69 R N -1.419 119.196 120.500 0.191 0.000 2.092 69 R HA -0.156 4.184 4.340 0.000 0.000 0.231 69 R C 2.177 178.581 176.300 0.173 0.000 1.119 69 R CA 1.455 57.642 56.100 0.146 0.000 0.970 69 R CB -0.384 29.985 30.300 0.115 0.000 0.864 69 R HN 0.329 nan 8.270 nan 0.000 0.440 70 Y N 0.618 121.007 120.300 0.149 0.000 2.200 70 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 70 Y C 2.034 178.076 175.900 0.236 0.000 1.137 70 Y CA 1.492 59.708 58.100 0.192 0.000 1.163 70 Y CB -0.304 38.287 38.460 0.218 0.000 0.988 70 Y HN 0.012 nan 8.280 nan 0.000 0.518 71 F N 0.208 120.308 119.950 0.251 0.000 2.095 71 F HA -0.228 4.299 4.527 0.000 0.000 0.298 71 F C 2.299 178.156 175.800 0.095 0.000 1.104 71 F CA 1.627 59.726 58.000 0.165 0.000 1.232 71 F CB -0.572 38.511 39.000 0.138 0.000 0.987 71 F HN 0.041 nan 8.300 nan 0.000 0.475 72 A N 0.597 123.255 122.820 -0.270 0.000 1.917 72 A HA -0.267 4.053 4.320 0.000 0.000 0.219 72 A C 1.946 179.387 177.584 -0.239 0.000 1.182 72 A CA 2.230 54.037 52.037 -0.382 0.000 0.633 72 A CB -1.125 17.801 19.000 -0.123 0.000 0.819 72 A HN 0.561 nan 8.150 nan 0.000 0.448 73 D N -0.417 119.914 120.400 -0.114 0.000 2.097 73 D HA -0.109 4.531 4.640 0.000 0.000 0.197 73 D C 1.841 178.224 176.300 0.138 0.000 0.984 73 D CA 1.020 55.017 54.000 -0.005 0.000 0.826 73 D CB -0.426 40.242 40.800 -0.220 0.000 0.973 73 D HN 0.267 nan 8.370 nan 0.000 0.460 74 L N 1.340 122.566 121.223 0.004 0.000 2.042 74 L HA -0.165 4.175 4.340 0.000 0.000 0.210 74 L C 1.980 178.835 176.870 -0.026 0.000 1.076 74 L CA 1.604 56.438 54.840 -0.010 0.000 0.749 74 L CB -0.836 41.250 42.059 0.044 0.000 0.893 74 L HN -0.046 nan 8.230 nan 0.000 0.432 75 D N -1.032 119.252 120.400 -0.194 0.000 2.117 75 D HA -0.113 4.527 4.640 0.000 0.000 0.198 75 D C 2.114 178.338 176.300 -0.127 0.000 0.982 75 D CA 1.253 55.117 54.000 -0.225 0.000 0.828 75 D CB 0.195 40.606 40.800 -0.649 0.000 0.967 75 D HN 0.257 nan 8.370 nan 0.000 0.464 76 A N -0.447 122.307 122.820 -0.111 0.000 1.898 76 A HA -0.139 4.181 4.320 0.000 0.000 0.216 76 A C 1.984 179.494 177.584 -0.124 0.000 1.181 76 A CA 1.183 53.160 52.037 -0.099 0.000 0.620 76 A CB -0.740 18.207 19.000 -0.088 0.000 0.819 76 A HN 0.428 nan 8.150 nan 0.000 0.442 77 H N -0.936 118.135 119.070 0.002 0.000 2.548 77 H HA 0.248 4.804 4.556 0.000 0.000 0.265 77 H C 2.208 177.545 175.328 0.015 0.000 0.969 77 H CA 0.576 56.656 56.048 0.054 0.000 1.155 77 H CB 0.060 29.953 29.762 0.218 0.000 1.394 77 H HN 0.556 nan 8.280 nan 0.000 0.570 78 A N 1.173 124.028 122.820 0.059 0.000 2.131 78 A HA -0.156 4.164 4.320 0.000 0.000 0.220 78 A C 0.899 178.488 177.584 0.008 0.000 1.158 78 A CA 1.209 53.252 52.037 0.009 0.000 0.665 78 A CB -0.030 18.968 19.000 -0.003 0.000 0.795 78 A HN 0.240 nan 8.150 nan 0.000 0.460 79 E N -0.907 119.293 120.200 0.000 0.000 2.460 79 E HA 0.462 4.812 4.350 0.000 0.000 0.249 79 E C -0.443 176.144 176.600 -0.021 0.000 0.962 79 E CA -0.094 56.303 56.400 -0.005 0.000 0.787 79 E CB 0.937 30.629 29.700 -0.013 0.000 1.341 79 E HN 0.160 nan 8.360 nan 0.000 0.407 80 T N 1.559 116.119 114.554 0.010 0.000 2.883 80 T HA 0.341 4.691 4.350 0.000 0.000 0.284 80 T C 0.100 174.838 174.700 0.063 0.000 1.041 80 T CA -0.442 61.657 62.100 -0.002 0.000 1.007 80 T CB 1.005 69.899 68.868 0.043 0.000 1.220 80 T HN 0.306 nan 8.240 nan 0.000 0.552 81 D N 0.215 120.661 120.400 0.076 0.000 2.320 81 D HA 0.266 4.906 4.640 0.000 0.000 0.228 81 D C 0.372 176.799 176.300 0.212 0.000 0.978 81 D CA 0.906 55.025 54.000 0.199 0.000 0.905 81 D CB 0.375 41.213 40.800 0.064 0.000 1.051 81 D HN 0.437 nan 8.370 nan 0.000 0.471 82 I N 1.257 121.885 120.570 0.096 0.000 2.498 82 I HA 0.240 4.410 4.170 0.000 0.000 0.290 82 I C -0.838 175.332 176.117 0.088 0.000 1.032 82 I CA -0.768 60.588 61.300 0.093 0.000 1.073 82 I CB 3.039 41.059 38.000 0.033 0.000 1.251 82 I HN -0.329 nan 8.210 nan 0.000 0.426 83 V N 6.952 126.921 119.914 0.092 0.000 2.495 83 V HA 0.481 4.601 4.120 0.000 0.000 0.298 83 V C -0.114 176.027 176.094 0.077 0.000 1.031 83 V CA -0.474 61.881 62.300 0.092 0.000 0.871 83 V CB 2.112 33.988 31.823 0.088 0.000 0.988 83 V HN 0.460 nan 8.190 nan 0.000 0.432 84 I N 4.992 125.605 120.570 0.073 0.000 2.355 84 I HA 0.401 4.571 4.170 0.000 0.000 0.288 84 I C -0.532 175.622 176.117 0.062 0.000 0.999 84 I CA -0.753 60.585 61.300 0.064 0.000 1.163 84 I CB 1.915 39.950 38.000 0.058 0.000 1.316 84 I HN 0.265 nan 8.210 nan 0.000 0.454 85 V N 5.472 125.422 119.914 0.060 0.000 2.364 85 V HA 0.714 4.834 4.120 0.000 0.000 0.272 85 V C 0.536 176.661 176.094 0.052 0.000 1.036 85 V CA -0.373 61.956 62.300 0.049 0.000 0.880 85 V CB 0.733 32.586 31.823 0.049 0.000 0.991 85 V HN 1.061 nan 8.190 nan 0.000 0.460 86 G N 4.205 113.033 108.800 0.047 0.000 3.224 86 G HA2 0.211 4.171 3.960 0.000 0.000 0.684 86 G HA3 0.211 4.171 3.960 0.000 0.000 0.684 86 G C -0.016 174.916 174.900 0.054 0.000 1.180 86 G CA -0.327 44.802 45.100 0.049 0.000 1.099 86 G HN 1.407 nan 8.290 nan 0.000 0.476 87 A N 1.597 124.452 122.820 0.059 0.000 2.648 87 A HA 0.689 5.009 4.320 0.000 0.000 0.269 87 A C 1.579 179.193 177.584 0.050 0.000 1.392 87 A CA 1.253 53.324 52.037 0.056 0.000 1.019 87 A CB -0.339 18.700 19.000 0.066 0.000 1.009 87 A HN 1.985 nan 8.150 nan 0.000 0.565 88 G N -0.623 108.208 108.800 0.051 0.000 2.508 88 G HA2 0.329 4.289 3.960 0.000 0.000 0.278 88 G HA3 0.329 4.289 3.960 0.000 0.000 0.278 88 G C 1.254 176.194 174.900 0.066 0.000 1.389 88 G CA 0.401 45.532 45.100 0.051 0.000 1.050 88 G HN 0.550 nan 8.290 nan 0.000 0.522 89 S N -1.309 114.463 115.700 0.120 0.000 2.359 89 S HA -0.256 4.214 4.470 0.000 0.000 0.224 89 S C 2.394 177.099 174.600 0.175 0.000 1.035 89 S CA 1.471 59.810 58.200 0.231 0.000 1.018 89 S CB -1.090 62.318 63.200 0.348 0.000 0.876 89 S HN 0.662 nan 8.310 nan 0.000 0.448 90 C N 2.488 121.849 119.300 0.102 0.000 2.462 90 C HA 0.126 4.586 4.460 0.000 0.000 0.278 90 C C 3.061 178.084 174.990 0.055 0.000 1.253 90 C CA 0.884 59.934 59.018 0.052 0.000 1.713 90 C CB -1.809 25.948 27.740 0.028 0.000 2.049 90 C HN 0.643 nan 8.230 nan 0.000 0.477 91 G N 0.441 109.276 108.800 0.059 0.000 2.446 91 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 91 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 91 G C 1.649 176.592 174.900 0.072 0.000 1.168 91 G CA 1.156 46.292 45.100 0.060 0.000 0.771 91 G HN 0.600 nan 8.290 nan 0.000 0.551 92 L N 0.609 121.874 121.223 0.070 0.000 2.046 92 L HA -0.086 4.254 4.340 0.000 0.000 0.208 92 L C 3.200 180.154 176.870 0.140 0.000 1.077 92 L CA 1.263 56.145 54.840 0.070 0.000 0.747 92 L CB -0.271 41.788 42.059 0.000 0.000 0.896 92 L HN 0.180 nan 8.230 nan 0.000 0.432 93 S N -0.416 115.381 115.700 0.161 0.000 2.402 93 S HA -0.131 4.339 4.470 0.000 0.000 0.229 93 S C 2.106 176.842 174.600 0.225 0.000 1.021 93 S CA 1.082 59.427 58.200 0.240 0.000 0.974 93 S CB -0.184 62.980 63.200 -0.061 0.000 0.800 93 S HN 0.507 nan 8.310 nan 0.000 0.484 94 A N 1.585 124.480 122.820 0.126 0.000 1.872 94 A HA 0.243 4.563 4.320 0.000 0.000 0.214 94 A C 2.366 180.026 177.584 0.126 0.000 1.187 94 A CA 1.443 53.546 52.037 0.110 0.000 0.614 94 A CB -1.108 17.934 19.000 0.069 0.000 0.826 94 A HN 0.490 nan 8.150 nan 0.000 0.442 95 A N -1.309 121.582 122.820 0.118 0.000 1.940 95 A HA -0.147 4.173 4.320 0.000 0.000 0.219 95 A C 2.114 179.758 177.584 0.100 0.000 1.176 95 A CA 1.791 53.880 52.037 0.087 0.000 0.631 95 A CB -0.825 18.218 19.000 0.072 0.000 0.814 95 A HN 0.745 nan 8.150 nan 0.000 0.446 96 Y N 0.567 120.910 120.300 0.072 0.000 2.070 96 Y HA -0.197 4.353 4.550 0.000 0.000 0.279 96 Y C 2.421 178.373 175.900 0.086 0.000 1.134 96 Y CA 2.222 60.368 58.100 0.076 0.000 1.113 96 Y CB -0.587 37.950 38.460 0.128 0.000 0.981 96 Y HN 0.049 nan 8.280 nan 0.000 0.487 97 V N 0.427 120.504 119.914 0.271 0.000 2.324 97 V HA -0.326 3.794 4.120 0.000 0.000 0.250 97 V C 2.388 178.479 176.094 -0.005 0.000 1.060 97 V CA 1.983 64.376 62.300 0.154 0.000 1.042 97 V CB -1.049 30.932 31.823 0.264 0.000 0.650 97 V HN 0.512 nan 8.190 nan 0.000 0.450 98 L N 1.017 122.247 121.223 0.012 0.000 2.056 98 L HA -0.125 4.215 4.340 0.000 0.000 0.207 98 L C 2.682 179.502 176.870 -0.083 0.000 1.078 98 L CA 2.511 57.337 54.840 -0.025 0.000 0.749 98 L CB -0.745 41.311 42.059 -0.005 0.000 0.901 98 L HN 0.526 nan 8.230 nan 0.000 0.433 99 S N -3.135 112.498 115.700 -0.110 0.000 2.428 99 S HA -0.125 4.345 4.470 0.000 0.000 0.230 99 S C 1.793 176.288 174.600 -0.174 0.000 1.014 99 S CA 1.272 59.393 58.200 -0.132 0.000 0.957 99 S CB -0.868 62.260 63.200 -0.120 0.000 0.784 99 S HN 0.476 nan 8.310 nan 0.000 0.499 100 T N 2.186 116.585 114.554 -0.258 0.000 2.985 100 T HA 0.281 4.631 4.350 0.000 0.000 0.266 100 T C 1.470 176.083 174.700 -0.145 0.000 1.076 100 T CA 0.807 62.747 62.100 -0.266 0.000 1.135 100 T CB -0.253 68.332 68.868 -0.470 0.000 0.890 100 T HN 0.323 nan 8.240 nan 0.000 0.480 101 L N -0.072 121.088 121.223 -0.104 0.000 2.477 101 L HA 0.238 4.578 4.340 0.000 0.000 0.220 101 L C 0.803 177.634 176.870 -0.065 0.000 1.106 101 L CA 0.415 55.222 54.840 -0.056 0.000 0.851 101 L CB 0.281 42.333 42.059 -0.012 0.000 0.994 101 L HN -0.088 nan 8.230 nan 0.000 0.462 102 R N -0.411 120.034 120.500 -0.092 0.000 2.653 102 R HA 0.236 4.576 4.340 0.000 0.000 0.269 102 R C -2.153 174.079 176.300 -0.113 0.000 1.603 102 R CA -1.495 54.540 56.100 -0.109 0.000 1.671 102 R CB 0.319 30.528 30.300 -0.151 0.000 1.300 102 R HN -0.118 nan 8.270 nan 0.000 0.668 103 P HA -0.136 nan 4.420 nan 0.000 0.234 103 P C 0.754 178.004 177.300 -0.083 0.000 1.162 103 P CA 1.120 64.170 63.100 -0.085 0.000 0.759 103 P CB 0.281 31.940 31.700 -0.070 0.000 0.813 104 D N -1.411 118.933 120.400 -0.094 0.000 2.327 104 D HA -0.033 4.607 4.640 0.000 0.000 0.205 104 D C 0.574 176.802 176.300 -0.121 0.000 0.989 104 D CA 0.323 54.269 54.000 -0.091 0.000 0.873 104 D CB -0.254 40.499 40.800 -0.078 0.000 0.955 104 D HN 0.189 nan 8.370 nan 0.000 0.515 105 L N 1.379 122.499 121.223 -0.172 0.000 2.305 105 L HA 0.319 4.659 4.340 0.000 0.000 0.281 105 L C 0.762 177.547 176.870 -0.142 0.000 1.085 105 L CA -0.811 53.897 54.840 -0.220 0.000 0.813 105 L CB 1.542 43.375 42.059 -0.377 0.000 1.157 105 L HN -0.131 nan 8.230 nan 0.000 0.436 106 R N 4.000 124.431 120.500 -0.116 0.000 2.389 106 R HA 0.439 4.779 4.340 0.000 0.000 0.295 106 R C -0.926 175.355 176.300 -0.032 0.000 1.075 106 R CA -0.289 55.758 56.100 -0.090 0.000 1.005 106 R CB 0.505 30.703 30.300 -0.170 0.000 0.987 106 R HN 0.584 nan 8.270 nan 0.000 0.452 107 I N 4.251 124.836 120.570 0.025 0.000 2.355 107 I HA 0.185 4.355 4.170 0.000 0.000 0.288 107 I C -0.373 175.822 176.117 0.130 0.000 0.999 107 I CA -0.645 60.687 61.300 0.053 0.000 1.163 107 I CB 2.147 40.152 38.000 0.008 0.000 1.316 107 I HN 0.601 nan 8.210 nan 0.000 0.454 108 T N 7.278 121.929 114.554 0.163 0.000 2.801 108 T HA 0.515 4.865 4.350 0.000 0.000 0.306 108 T C 0.032 174.797 174.700 0.107 0.000 1.020 108 T CA -0.269 61.940 62.100 0.182 0.000 0.948 108 T CB 0.425 69.495 68.868 0.336 0.000 0.962 108 T HN 0.281 nan 8.240 nan 0.000 0.465 109 I N 3.562 124.156 120.570 0.040 0.000 2.304 109 I HA 0.315 4.485 4.170 0.000 0.000 0.291 109 I C -0.240 175.935 176.117 0.097 0.000 1.018 109 I CA -0.876 60.455 61.300 0.051 0.000 1.260 109 I CB 1.206 39.216 38.000 0.016 0.000 1.390 109 I HN 0.262 nan 8.210 nan 0.000 0.475 110 V N 5.694 125.673 119.914 0.108 0.000 2.328 110 V HA 0.297 4.417 4.120 0.000 0.000 0.278 110 V C -0.073 176.067 176.094 0.076 0.000 1.021 110 V CA -0.522 61.849 62.300 0.117 0.000 0.838 110 V CB 1.310 33.168 31.823 0.059 0.000 0.999 110 V HN 0.691 nan 8.190 nan 0.000 0.447 111 E N 4.343 124.601 120.200 0.097 0.000 2.176 111 E HA 0.689 5.039 4.350 0.000 0.000 0.267 111 E C 0.675 177.324 176.600 0.083 0.000 0.893 111 E CA -0.022 56.427 56.400 0.081 0.000 0.761 111 E CB 1.932 31.688 29.700 0.093 0.000 1.133 111 E HN 0.569 nan 8.360 nan 0.000 0.409 112 A N 3.850 126.703 122.820 0.055 0.000 1.902 112 A HA 0.132 4.452 4.320 0.000 0.000 0.217 112 A C 1.279 178.907 177.584 0.073 0.000 1.181 112 A CA 1.288 53.354 52.037 0.048 0.000 0.623 112 A CB -0.908 18.103 19.000 0.019 0.000 0.818 112 A HN 0.613 nan 8.150 nan 0.000 0.443 113 G N -1.788 107.060 108.800 0.081 0.000 2.507 113 G HA2 0.394 4.354 3.960 0.000 0.000 0.271 113 G HA3 0.394 4.354 3.960 0.000 0.000 0.271 113 G C 0.843 175.799 174.900 0.094 0.000 1.189 113 G CA 0.086 45.237 45.100 0.084 0.000 0.859 113 G HN 0.091 nan 8.290 nan 0.000 0.542 114 V N 1.438 121.396 119.914 0.073 0.000 2.295 114 V HA -0.017 4.103 4.120 0.000 0.000 0.246 114 V C 2.024 178.162 176.094 0.074 0.000 1.049 114 V CA 2.109 64.448 62.300 0.065 0.000 1.024 114 V CB -0.777 31.063 31.823 0.029 0.000 0.648 114 V HN 0.832 nan 8.190 nan 0.000 0.447 115 A N 1.655 124.519 122.820 0.073 0.000 2.301 115 A HA 0.623 4.943 4.320 0.000 0.000 0.298 115 A C -1.967 175.736 177.584 0.200 0.000 1.185 115 A CA -1.213 50.887 52.037 0.104 0.000 0.830 115 A CB 0.264 19.281 19.000 0.028 0.000 1.112 115 A HN 0.316 nan 8.150 nan 0.000 0.508 116 P HA 0.534 nan 4.420 nan 0.000 0.302 116 P C 0.700 178.217 177.300 0.362 0.000 1.307 116 P CA 0.766 64.005 63.100 0.232 0.000 0.754 116 P CB 0.961 32.758 31.700 0.161 0.000 1.298 117 G N -2.698 106.197 108.800 0.158 0.000 2.218 117 G HA2 -0.028 3.932 3.960 0.000 0.000 0.216 117 G HA3 -0.028 3.932 3.960 0.000 0.000 0.216 117 G C 0.724 175.598 174.900 -0.043 0.000 0.994 117 G CA 0.292 45.350 45.100 -0.070 0.000 0.637 117 G HN 0.909 nan 8.290 nan 0.000 0.505 118 G N -0.061 108.807 108.800 0.113 0.000 2.652 118 G HA2 0.133 4.093 3.960 0.000 0.000 0.318 118 G HA3 0.133 4.093 3.960 0.000 0.000 0.318 118 G C 1.393 176.380 174.900 0.145 0.000 1.295 118 G CA 1.760 46.925 45.100 0.109 0.000 0.999 118 G HN 1.948 nan 8.290 nan 0.000 0.548 119 G N -0.079 108.794 108.800 0.122 0.000 3.440 119 G HA2 0.588 4.548 3.960 0.000 0.000 0.263 119 G HA3 0.588 4.548 3.960 0.000 0.000 0.263 119 G C 0.705 175.767 174.900 0.270 0.000 1.236 119 G CA 1.140 46.344 45.100 0.173 0.000 0.927 119 G HN 1.716 nan 8.290 nan 0.000 0.530 120 A N -0.533 122.367 122.820 0.133 0.000 2.708 120 A HA 0.455 4.775 4.320 0.000 0.000 0.293 120 A C 0.798 178.265 177.584 -0.194 0.000 1.303 120 A CA -0.658 51.409 52.037 0.050 0.000 0.949 120 A CB -0.323 18.683 19.000 0.010 0.000 1.121 120 A HN 0.530 nan 8.150 nan 0.000 0.542 121 W N -0.728 120.672 121.300 0.166 0.000 3.058 121 W HA 0.484 5.144 4.660 0.000 0.000 0.306 121 W C 0.139 176.786 176.519 0.212 0.000 1.188 121 W CA -0.138 57.304 57.345 0.161 0.000 1.651 121 W CB 0.479 30.013 29.460 0.124 0.000 1.051 121 W HN 0.128 nan 8.180 nan 0.000 0.592 122 L N -1.603 119.826 121.223 0.343 0.000 2.403 122 L HA 0.709 5.049 4.340 0.000 0.000 0.253 122 L C 0.912 177.905 176.870 0.205 0.000 1.045 122 L CA -0.810 54.164 54.840 0.224 0.000 0.845 122 L CB 1.094 43.267 42.059 0.191 0.000 1.447 122 L HN -0.168 nan 8.230 nan 0.000 0.411 123 G N -0.585 108.301 108.800 0.143 0.000 3.286 123 G HA2 0.515 4.475 3.960 0.000 0.000 0.173 123 G HA3 0.515 4.475 3.960 0.000 0.000 0.173 123 G C -0.135 174.875 174.900 0.184 0.000 1.704 123 G CA 0.151 45.386 45.100 0.225 0.000 1.041 123 G HN 0.729 nan 8.290 nan 0.000 0.561 124 G N -1.895 106.992 108.800 0.144 0.000 2.417 124 G HA2 0.450 4.410 3.960 0.000 0.000 0.334 124 G HA3 0.450 4.410 3.960 0.000 0.000 0.334 124 G C 0.082 174.910 174.900 -0.118 0.000 1.150 124 G CA 0.108 45.239 45.100 0.052 0.000 0.923 124 G HN 0.799 nan 8.290 nan 0.000 0.485 125 Q N 0.275 119.947 119.800 -0.214 0.000 2.435 125 Q HA -0.193 4.147 4.340 0.000 0.000 0.312 125 Q C 0.690 176.186 176.000 -0.841 0.000 1.333 125 Q CA 0.734 56.257 55.803 -0.468 0.000 0.883 125 Q CB -1.261 27.199 28.738 -0.463 0.000 1.170 125 Q HN 0.823 nan 8.270 nan 0.000 0.443 126 L N -2.917 118.054 121.223 -0.420 0.000 4.884 126 L HA -0.300 4.040 4.340 0.000 0.000 0.430 126 L C 0.042 176.777 176.870 -0.225 0.000 1.087 126 L CA 0.861 55.531 54.840 -0.284 0.000 1.033 126 L CB -1.592 40.322 42.059 -0.242 0.000 2.030 126 L HN 0.302 nan 8.230 nan 0.000 0.762 127 F N -0.611 119.355 119.950 0.027 0.000 2.368 127 F HA 0.285 4.812 4.527 0.000 0.000 0.308 127 F C 1.831 177.590 175.800 -0.068 0.000 1.198 127 F CA 0.251 58.247 58.000 -0.007 0.000 1.130 127 F CB 0.421 39.420 39.000 -0.002 0.000 1.300 127 F HN -0.233 nan 8.300 nan 0.000 0.537 128 S N -0.253 115.480 115.700 0.056 0.000 2.398 128 S HA 0.232 4.702 4.470 0.000 0.000 0.220 128 S C 0.791 175.250 174.600 -0.235 0.000 1.046 128 S CA 0.254 58.253 58.200 -0.335 0.000 0.953 128 S CB -0.383 62.483 63.200 -0.557 0.000 0.856 128 S HN 0.682 nan 8.310 nan 0.000 0.506 129 A N 2.613 125.391 122.820 -0.069 0.000 2.591 129 A HA 0.141 4.461 4.320 0.000 0.000 0.244 129 A C 0.037 177.628 177.584 0.012 0.000 1.031 129 A CA 0.531 52.563 52.037 -0.009 0.000 0.767 129 A CB -0.503 18.519 19.000 0.036 0.000 0.942 129 A HN 0.551 nan 8.150 nan 0.000 0.514 130 M N 4.812 124.396 119.600 -0.026 0.000 2.061 130 M HA 0.457 4.937 4.480 0.000 0.000 0.346 130 M C -1.289 175.023 176.300 0.018 0.000 1.112 130 M CA -0.403 54.844 55.300 -0.089 0.000 1.021 130 M CB 0.748 33.129 32.600 -0.364 0.000 1.530 130 M HN 0.379 nan 8.290 nan 0.000 0.437 131 V N 7.131 127.121 119.914 0.126 0.000 2.432 131 V HA 0.417 4.537 4.120 0.000 0.000 0.275 131 V C 0.006 176.163 176.094 0.105 0.000 1.043 131 V CA -0.080 62.288 62.300 0.112 0.000 0.925 131 V CB 1.488 33.326 31.823 0.025 0.000 0.985 131 V HN 0.899 nan 8.190 nan 0.000 0.466 132 M N 5.681 125.327 119.600 0.077 0.000 2.151 132 M HA 0.493 4.973 4.480 0.000 0.000 0.290 132 M C -0.423 175.908 176.300 0.052 0.000 0.965 132 M CA -0.528 54.784 55.300 0.020 0.000 0.930 132 M CB 2.247 34.802 32.600 -0.075 0.000 1.560 132 M HN 0.557 nan 8.290 nan 0.000 0.438 133 R N 2.067 122.590 120.500 0.038 0.000 2.490 133 R HA 0.331 4.671 4.340 0.000 0.000 0.280 133 R C -0.156 176.154 176.300 0.017 0.000 1.077 133 R CA -0.323 55.815 56.100 0.064 0.000 1.065 133 R CB 0.989 31.302 30.300 0.021 0.000 1.003 133 R HN 0.503 nan 8.270 nan 0.000 0.470 134 K N 2.899 123.311 120.400 0.021 0.000 2.276 134 K HA 0.053 4.373 4.320 0.000 0.000 0.259 134 K C -1.442 175.155 176.600 -0.005 0.000 1.001 134 K CA -1.075 55.205 56.287 -0.012 0.000 0.927 134 K CB 0.384 32.878 32.500 -0.011 0.000 0.969 134 K HN 0.454 nan 8.250 nan 0.000 0.490 135 P HA 0.055 nan 4.420 nan 0.000 0.255 135 P C 0.127 177.421 177.300 -0.010 0.000 1.427 135 P CA 0.222 63.317 63.100 -0.009 0.000 0.863 135 P CB 0.137 31.838 31.700 0.001 0.000 1.444 136 A N 1.440 124.246 122.820 -0.023 0.000 2.225 136 A HA -0.147 4.173 4.320 0.000 0.000 0.215 136 A C 1.869 179.439 177.584 -0.024 0.000 1.164 136 A CA 1.291 53.319 52.037 -0.015 0.000 0.710 136 A CB -0.766 18.210 19.000 -0.040 0.000 0.780 136 A HN 0.322 nan 8.150 nan 0.000 0.473 137 D N -0.027 120.310 120.400 -0.105 0.000 2.269 137 D HA -0.094 4.546 4.640 0.000 0.000 0.208 137 D C 1.662 177.926 176.300 -0.059 0.000 0.963 137 D CA 1.195 55.048 54.000 -0.245 0.000 0.864 137 D CB -0.719 39.836 40.800 -0.407 0.000 0.936 137 D HN 0.248 nan 8.370 nan 0.000 0.505 138 V N 0.766 120.694 119.914 0.023 0.000 2.255 138 V HA -0.248 3.872 4.120 0.000 0.000 0.247 138 V C 2.367 178.528 176.094 0.111 0.000 1.051 138 V CA 1.700 64.044 62.300 0.073 0.000 1.018 138 V CB -0.946 30.924 31.823 0.078 0.000 0.641 138 V HN 0.080 nan 8.190 nan 0.000 0.445 139 F N 0.297 120.247 119.950 0.000 0.000 2.161 139 F HA -0.179 4.348 4.527 0.000 0.000 0.300 139 F C 2.046 177.858 175.800 0.020 0.000 1.089 139 F CA 1.567 59.576 58.000 0.015 0.000 1.282 139 F CB -0.261 38.752 39.000 0.022 0.000 1.010 139 F HN 0.025 nan 8.300 nan 0.000 0.485 140 L N -0.279 120.984 121.223 0.067 0.000 2.083 140 L HA -0.219 4.121 4.340 0.000 0.000 0.209 140 L C 2.064 178.945 176.870 0.018 0.000 1.083 140 L CA 1.306 56.171 54.840 0.042 0.000 0.752 140 L CB -0.817 41.302 42.059 0.099 0.000 0.899 140 L HN 0.074 nan 8.230 nan 0.000 0.433 141 D N -0.296 120.144 120.400 0.066 0.000 2.144 141 D HA -0.197 4.443 4.640 0.000 0.000 0.200 141 D C 2.005 178.275 176.300 -0.050 0.000 0.978 141 D CA 1.017 55.054 54.000 0.062 0.000 0.833 141 D CB 0.014 40.869 40.800 0.093 0.000 0.961 141 D HN 0.279 nan 8.370 nan 0.000 0.470 142 E N 1.093 121.213 120.200 -0.132 0.000 2.038 142 E HA -0.152 4.198 4.350 0.000 0.000 0.195 142 E C 1.862 178.288 176.600 -0.291 0.000 1.000 142 E CA 1.426 57.714 56.400 -0.186 0.000 0.803 142 E CB -0.157 29.395 29.700 -0.248 0.000 0.750 142 E HN 0.226 nan 8.360 nan 0.000 0.448 143 V N -2.501 117.089 119.914 -0.541 0.000 3.649 143 V HA 0.409 4.529 4.120 0.000 0.000 0.275 143 V C 1.155 177.086 176.094 -0.271 0.000 1.281 143 V CA 0.350 62.307 62.300 -0.572 0.000 1.143 143 V CB -0.673 30.615 31.823 -0.891 0.000 0.892 143 V HN 0.373 nan 8.190 nan 0.000 0.441 144 G N 0.413 109.117 108.800 -0.160 0.000 2.353 144 G HA2 -0.154 3.806 3.960 0.000 0.000 0.294 144 G HA3 -0.154 3.806 3.960 0.000 0.000 0.294 144 G C -0.281 174.593 174.900 -0.042 0.000 1.077 144 G CA 0.211 45.265 45.100 -0.076 0.000 1.098 144 G HN 0.966 nan 8.290 nan 0.000 0.511 145 V N 2.814 122.737 119.914 0.015 0.000 2.349 145 V HA 0.457 4.577 4.120 0.000 0.000 0.284 145 V C -1.016 175.163 176.094 0.141 0.000 1.014 145 V CA -1.350 60.999 62.300 0.082 0.000 0.826 145 V CB 1.870 33.793 31.823 0.167 0.000 1.009 145 V HN 0.431 nan 8.190 nan 0.000 0.431 146 P HA 0.235 nan 4.420 nan 0.000 0.270 146 P C -1.366 175.972 177.300 0.063 0.000 1.227 146 P CA 0.287 63.350 63.100 -0.061 0.000 0.788 146 P CB 0.668 32.322 31.700 -0.075 0.000 0.926 147 Y N -3.772 116.530 120.300 0.003 0.000 2.741 147 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 147 Y C -1.298 174.594 175.900 -0.012 0.000 1.226 147 Y CA -1.278 56.822 58.100 0.001 0.000 1.072 147 Y CB 0.471 38.932 38.460 0.001 0.000 1.331 147 Y HN 0.270 nan 8.280 nan 0.000 0.453 148 E N 1.527 121.853 120.200 0.209 0.000 2.156 148 E HA 0.207 4.557 4.350 0.000 0.000 0.279 148 E C -1.442 175.254 176.600 0.159 0.000 0.965 148 E CA -0.990 55.470 56.400 0.101 0.000 0.789 148 E CB 1.484 31.212 29.700 0.047 0.000 1.098 148 E HN 0.483 nan 8.360 nan 0.000 0.397 149 D N 2.672 123.148 120.400 0.126 0.000 2.351 149 D HA 0.009 4.649 4.640 0.000 0.000 0.251 149 D C -0.017 176.210 176.300 -0.122 0.000 1.137 149 D CA 0.178 54.212 54.000 0.057 0.000 0.879 149 D CB 0.904 41.755 40.800 0.085 0.000 1.181 149 D HN 0.377 nan 8.370 nan 0.000 0.448 150 E N 2.133 122.131 120.200 -0.337 0.000 2.693 150 E HA 0.254 4.604 4.350 0.000 0.000 0.214 150 E C 1.008 177.355 176.600 -0.422 0.000 0.990 150 E CA -0.032 56.066 56.400 -0.502 0.000 1.047 150 E CB 0.941 29.985 29.700 -1.094 0.000 1.039 150 E HN 0.784 nan 8.360 nan 0.000 0.475 151 G N 2.155 110.806 108.800 -0.248 0.000 3.185 151 G HA2 -0.268 3.692 3.960 0.000 0.000 0.242 151 G HA3 -0.268 3.692 3.960 0.000 0.000 0.242 151 G C 0.543 175.395 174.900 -0.081 0.000 1.754 151 G CA 0.069 45.096 45.100 -0.122 0.000 1.225 151 G HN 0.207 nan 8.290 nan 0.000 0.539 152 D N 1.018 121.419 120.400 0.001 0.000 2.348 152 D HA 0.261 4.901 4.640 0.000 0.000 0.216 152 D C 0.876 177.270 176.300 0.155 0.000 0.970 152 D CA 1.876 55.931 54.000 0.092 0.000 0.889 152 D CB 0.015 40.905 40.800 0.150 0.000 0.912 152 D HN 0.635 nan 8.370 nan 0.000 0.524 153 Y N -1.813 118.473 120.300 -0.023 0.000 2.689 153 Y HA 0.532 5.082 4.550 0.000 0.000 0.333 153 Y C -0.755 175.119 175.900 -0.045 0.000 1.190 153 Y CA -1.653 56.421 58.100 -0.043 0.000 1.063 153 Y CB 0.844 39.286 38.460 -0.030 0.000 1.294 153 Y HN -0.238 nan 8.280 nan 0.000 0.466 154 V N -1.217 118.691 119.914 -0.010 0.000 3.141 154 V HA 0.939 5.059 4.120 0.000 0.000 0.312 154 V C -1.559 174.599 176.094 0.107 0.000 1.157 154 V CA -1.263 60.986 62.300 -0.085 0.000 1.041 154 V CB 1.561 33.190 31.823 -0.324 0.000 1.071 154 V HN 0.845 nan 8.190 nan 0.000 0.441 155 V N 1.670 121.660 119.914 0.126 0.000 2.482 155 V HA 0.450 4.570 4.120 0.000 0.000 0.295 155 V C -0.238 175.942 176.094 0.142 0.000 1.026 155 V CA -0.517 61.871 62.300 0.145 0.000 0.856 155 V CB 1.676 33.594 31.823 0.158 0.000 1.001 155 V HN 0.811 nan 8.190 nan 0.000 0.424 156 V N 4.985 124.955 119.914 0.093 0.000 2.455 156 V HA 0.196 4.316 4.120 0.000 0.000 0.273 156 V C 1.666 177.814 176.094 0.090 0.000 1.045 156 V CA -0.217 62.145 62.300 0.104 0.000 0.976 156 V CB 0.981 32.834 31.823 0.051 0.000 0.993 156 V HN 0.941 nan 8.190 nan 0.000 0.475 157 K N 2.387 122.851 120.400 0.107 0.000 2.137 157 K HA -0.244 4.076 4.320 0.000 0.000 0.216 157 K C 0.654 177.338 176.600 0.141 0.000 1.052 157 K CA 1.945 58.298 56.287 0.110 0.000 0.939 157 K CB -0.011 32.554 32.500 0.109 0.000 0.724 157 K HN 0.800 nan 8.250 nan 0.000 0.465 158 H N -2.773 116.330 119.070 0.056 0.000 3.026 158 H HA 0.268 4.824 4.556 0.000 0.000 0.352 158 H C 0.107 175.456 175.328 0.035 0.000 1.090 158 H CA 0.209 56.294 56.048 0.062 0.000 1.268 158 H CB 2.033 31.848 29.762 0.088 0.000 1.816 158 H HN 0.099 nan 8.280 nan 0.000 0.518 159 A N 4.304 127.229 122.820 0.174 0.000 1.915 159 A HA -0.252 4.068 4.320 0.000 0.000 0.220 159 A C 2.359 180.052 177.584 0.182 0.000 1.198 159 A CA 2.588 54.639 52.037 0.023 0.000 0.647 159 A CB -1.033 17.890 19.000 -0.127 0.000 0.825 159 A HN 0.826 nan 8.150 nan 0.000 0.456 160 A N -0.957 122.144 122.820 0.469 0.000 2.042 160 A HA -0.114 4.206 4.320 0.000 0.000 0.222 160 A C 2.103 179.775 177.584 0.147 0.000 1.167 160 A CA 1.932 54.157 52.037 0.314 0.000 0.649 160 A CB -0.566 18.556 19.000 0.203 0.000 0.809 160 A HN 0.782 nan 8.150 nan 0.000 0.457 161 L N -1.462 119.844 121.223 0.139 0.000 2.027 161 L HA -0.048 4.292 4.340 0.000 0.000 0.206 161 L C 2.190 179.100 176.870 0.067 0.000 1.074 161 L CA 2.390 57.286 54.840 0.094 0.000 0.745 161 L CB -0.901 41.226 42.059 0.112 0.000 0.898 161 L HN 0.472 nan 8.230 nan 0.000 0.433 162 F N -0.003 119.905 119.950 -0.070 0.000 2.075 162 F HA -0.210 4.317 4.527 0.000 0.000 0.297 162 F C 2.248 177.953 175.800 -0.158 0.000 1.113 162 F CA 2.303 60.238 58.000 -0.108 0.000 1.218 162 F CB -0.929 37.989 39.000 -0.137 0.000 0.984 162 F HN 0.051 nan 8.300 nan 0.000 0.472 163 T N 0.120 114.485 114.554 -0.315 0.000 2.759 163 T HA -0.204 4.146 4.350 0.000 0.000 0.269 163 T C 2.228 176.652 174.700 -0.461 0.000 1.042 163 T CA 1.812 63.549 62.100 -0.605 0.000 1.140 163 T CB -0.627 67.691 68.868 -0.917 0.000 0.864 163 T HN 0.540 nan 8.240 nan 0.000 0.455 164 S N 0.758 116.324 115.700 -0.224 0.000 2.377 164 S HA -0.092 4.378 4.470 0.000 0.000 0.223 164 S C 2.187 176.736 174.600 -0.086 0.000 1.030 164 S CA 1.298 59.488 58.200 -0.016 0.000 0.970 164 S CB -0.924 62.355 63.200 0.132 0.000 0.830 164 S HN 0.398 nan 8.310 nan 0.000 0.473 165 T N 2.668 117.139 114.554 -0.138 0.000 2.643 165 T HA -0.046 4.304 4.350 0.000 0.000 0.264 165 T C 1.950 176.527 174.700 -0.206 0.000 1.045 165 T CA 1.642 63.657 62.100 -0.142 0.000 1.155 165 T CB -0.772 68.017 68.868 -0.133 0.000 0.863 165 T HN 0.249 nan 8.240 nan 0.000 0.420 166 V N 1.691 121.380 119.914 -0.375 0.000 2.231 166 V HA -0.171 3.949 4.120 0.000 0.000 0.248 166 V C 2.492 178.473 176.094 -0.188 0.000 1.054 166 V CA 1.646 63.717 62.300 -0.382 0.000 1.015 166 V CB -0.813 30.627 31.823 -0.638 0.000 0.638 166 V HN 0.304 nan 8.190 nan 0.000 0.444 167 L N 0.324 121.428 121.223 -0.199 0.000 2.021 167 L HA -0.231 4.109 4.340 0.000 0.000 0.215 167 L C 2.706 179.558 176.870 -0.030 0.000 1.074 167 L CA 2.578 57.367 54.840 -0.085 0.000 0.760 167 L CB -1.078 40.945 42.059 -0.060 0.000 0.889 167 L HN 0.417 nan 8.230 nan 0.000 0.433 168 S N -1.121 114.559 115.700 -0.034 0.000 2.359 168 S HA -0.238 4.231 4.470 0.000 0.000 0.224 168 S C 2.035 176.636 174.600 0.003 0.000 1.035 168 S CA 1.685 59.879 58.200 -0.009 0.000 1.018 168 S CB -0.203 62.990 63.200 -0.012 0.000 0.876 168 S HN 0.562 nan 8.310 nan 0.000 0.448 169 K N 0.277 120.681 120.400 0.008 0.000 2.097 169 K HA -0.004 4.316 4.320 0.000 0.000 0.205 169 K C 2.094 178.747 176.600 0.088 0.000 1.050 169 K CA 1.343 57.668 56.287 0.064 0.000 0.938 169 K CB -0.410 32.161 32.500 0.119 0.000 0.718 169 K HN 0.268 nan 8.250 nan 0.000 0.442 170 V N 2.108 122.081 119.914 0.098 0.000 2.343 170 V HA -0.216 3.904 4.120 0.000 0.000 0.247 170 V C 2.163 178.266 176.094 0.015 0.000 1.051 170 V CA 1.572 63.917 62.300 0.074 0.000 1.036 170 V CB -0.423 31.447 31.823 0.079 0.000 0.654 170 V HN 0.270 nan 8.190 nan 0.000 0.451 171 L N -0.477 120.750 121.223 0.007 0.000 2.362 171 L HA -0.172 4.168 4.340 0.000 0.000 0.219 171 L C 2.507 179.368 176.870 -0.015 0.000 1.134 171 L CA 1.130 55.962 54.840 -0.012 0.000 0.807 171 L CB -0.549 41.506 42.059 -0.007 0.000 0.927 171 L HN 0.417 nan 8.230 nan 0.000 0.447 172 Q N -0.397 119.400 119.800 -0.005 0.000 2.245 172 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 172 Q C 0.423 176.411 176.000 -0.020 0.000 0.955 172 Q CA 0.210 56.008 55.803 -0.009 0.000 0.870 172 Q CB 0.152 28.890 28.738 -0.000 0.000 0.945 172 Q HN 0.300 nan 8.270 nan 0.000 0.461 173 R N 2.222 122.705 120.500 -0.027 0.000 2.502 173 R HA -0.027 4.313 4.340 0.000 0.000 0.292 173 R C -1.580 174.697 176.300 -0.038 0.000 0.998 173 R CA -0.759 55.315 56.100 -0.043 0.000 1.056 173 R CB -0.180 30.084 30.300 -0.060 0.000 0.939 173 R HN 0.170 nan 8.270 nan 0.000 0.411 174 P HA -0.104 nan 4.420 nan 0.000 0.226 174 P C 0.270 177.552 177.300 -0.030 0.000 1.153 174 P CA 1.000 64.082 63.100 -0.031 0.000 0.777 174 P CB 0.285 31.967 31.700 -0.030 0.000 0.794 175 N N -0.317 118.361 118.700 -0.037 0.000 2.268 175 N HA 0.060 4.800 4.740 0.000 0.000 0.204 175 N C -0.174 175.330 175.510 -0.009 0.000 1.124 175 N CA -0.126 52.904 53.050 -0.033 0.000 0.838 175 N CB 0.041 38.494 38.487 -0.057 0.000 0.994 175 N HN -0.021 nan 8.380 nan 0.000 0.489 176 V N 0.704 120.608 119.914 -0.016 0.000 2.513 176 V HA 0.404 4.524 4.120 0.000 0.000 0.299 176 V C -0.257 175.795 176.094 -0.071 0.000 1.035 176 V CA -0.808 61.479 62.300 -0.021 0.000 0.889 176 V CB 1.775 33.576 31.823 -0.037 0.000 0.988 176 V HN 0.123 nan 8.190 nan 0.000 0.440 177 K N 3.932 124.243 120.400 -0.149 0.000 2.371 177 K HA 0.697 5.017 4.320 0.000 0.000 0.251 177 K C -1.638 174.698 176.600 -0.440 0.000 0.934 177 K CA -0.617 55.410 56.287 -0.433 0.000 0.798 177 K CB 1.745 33.654 32.500 -0.985 0.000 1.204 177 K HN 0.482 nan 8.250 nan 0.000 0.427 178 L N 5.274 126.233 121.223 -0.441 0.000 2.301 178 L HA 0.527 4.867 4.340 0.000 0.000 0.278 178 L C -1.667 175.032 176.870 -0.285 0.000 1.022 178 L CA -0.185 54.498 54.840 -0.261 0.000 0.854 178 L CB 0.190 42.187 42.059 -0.105 0.000 1.226 178 L HN 0.592 nan 8.230 nan 0.000 0.429 179 F N 5.161 125.087 119.950 -0.041 0.000 2.573 179 F HA 0.346 4.873 4.527 0.000 0.000 0.349 179 F C 0.782 176.628 175.800 0.077 0.000 1.213 179 F CA -0.846 57.161 58.000 0.012 0.000 1.300 179 F CB -0.505 38.459 39.000 -0.060 0.000 1.661 179 F HN 0.583 nan 8.300 nan 0.000 0.616 180 N N 0.749 119.606 118.700 0.261 0.000 2.424 180 N HA 0.367 5.107 4.740 0.000 0.000 0.257 180 N C 0.853 176.525 175.510 0.269 0.000 1.250 180 N CA 0.386 53.563 53.050 0.212 0.000 0.946 180 N CB 0.990 39.568 38.487 0.152 0.000 1.175 180 N HN 0.453 nan 8.380 nan 0.000 0.477 181 A N -1.694 121.251 122.820 0.208 0.000 2.899 181 A HA -0.158 4.162 4.320 0.000 0.000 0.257 181 A C -0.127 177.647 177.584 0.315 0.000 1.335 181 A CA 1.233 53.408 52.037 0.230 0.000 0.924 181 A CB -2.434 16.703 19.000 0.228 0.000 1.105 181 A HN 0.816 nan 8.150 nan 0.000 0.765 182 T N 1.083 115.766 114.554 0.216 0.000 2.812 182 T HA 0.605 4.955 4.350 0.000 0.000 0.282 182 T C -0.053 174.656 174.700 0.015 0.000 0.990 182 T CA 0.311 62.472 62.100 0.101 0.000 0.960 182 T CB 1.692 70.569 68.868 0.015 0.000 0.948 182 T HN 0.398 nan 8.240 nan 0.000 0.438 183 T N 2.050 116.580 114.554 -0.039 0.000 2.929 183 T HA 0.481 4.831 4.350 0.000 0.000 0.284 183 T C 0.031 174.613 174.700 -0.197 0.000 1.014 183 T CA -0.564 61.473 62.100 -0.105 0.000 1.051 183 T CB 1.356 70.168 68.868 -0.092 0.000 1.028 183 T HN 0.320 nan 8.240 nan 0.000 0.485 184 V N 3.355 123.069 119.914 -0.332 0.000 2.320 184 V HA 0.158 4.278 4.120 0.000 0.000 0.265 184 V C 1.179 176.791 176.094 -0.804 0.000 1.048 184 V CA -0.019 61.997 62.300 -0.473 0.000 0.865 184 V CB 0.537 32.065 31.823 -0.493 0.000 1.043 184 V HN 0.910 nan 8.190 nan 0.000 0.474 185 E N 2.372 122.345 120.200 -0.378 0.000 2.230 185 E HA 0.024 4.374 4.350 0.000 0.000 0.192 185 E C 0.323 177.025 176.600 0.171 0.000 0.987 185 E CA 0.553 56.863 56.400 -0.151 0.000 0.841 185 E CB 0.475 30.179 29.700 0.008 0.000 0.783 185 E HN 0.719 nan 8.360 nan 0.000 0.481 186 D N -1.261 119.251 120.400 0.186 0.000 2.779 186 D HA 0.330 4.970 4.640 0.000 0.000 0.331 186 D C -1.526 174.940 176.300 0.277 0.000 1.331 186 D CA -0.523 53.721 54.000 0.406 0.000 0.866 186 D CB 1.147 42.059 40.800 0.186 0.000 1.409 186 D HN -0.150 nan 8.370 nan 0.000 0.486 187 L N 1.075 122.423 121.223 0.209 0.000 2.333 187 L HA 0.566 4.906 4.340 0.000 0.000 0.269 187 L C -0.063 176.850 176.870 0.072 0.000 1.010 187 L CA -0.981 53.941 54.840 0.137 0.000 0.818 187 L CB 2.050 44.186 42.059 0.128 0.000 1.306 187 L HN 0.317 nan 8.230 nan 0.000 0.430 188 I N 1.505 122.106 120.570 0.051 0.000 2.342 188 I HA 0.270 4.440 4.170 0.000 0.000 0.291 188 I C 0.302 176.436 176.117 0.028 0.000 1.010 188 I CA -0.116 61.202 61.300 0.031 0.000 1.308 188 I CB 1.463 39.475 38.000 0.020 0.000 1.400 188 I HN 0.643 nan 8.210 nan 0.000 0.488 189 T N 4.135 118.702 114.554 0.022 0.000 2.908 189 T HA 0.674 5.024 4.350 0.000 0.000 0.290 189 T C -0.289 174.419 174.700 0.015 0.000 1.034 189 T CA -1.059 61.052 62.100 0.019 0.000 1.010 189 T CB 2.354 71.233 68.868 0.018 0.000 1.068 189 T HN 0.415 nan 8.240 nan 0.000 0.481 190 R N 1.026 121.536 120.500 0.016 0.000 2.771 190 R HA 0.450 4.790 4.340 0.000 0.000 0.274 190 R C -0.766 175.552 176.300 0.029 0.000 0.987 190 R CA -0.910 55.200 56.100 0.017 0.000 0.908 190 R CB 2.302 32.609 30.300 0.012 0.000 1.213 190 R HN 0.719 nan 8.270 nan 0.000 0.468 191 K N 1.295 121.716 120.400 0.035 0.000 2.298 191 K HA 0.190 4.510 4.320 0.000 0.000 0.280 191 K C 0.135 176.811 176.600 0.127 0.000 1.032 191 K CA 0.018 56.337 56.287 0.054 0.000 0.958 191 K CB 0.417 32.933 32.500 0.028 0.000 0.978 191 K HN 0.606 nan 8.250 nan 0.000 0.472 211 V N 0.382 120.323 119.914 0.046 0.000 3.155 211 V HA 0.819 4.939 4.120 0.000 0.000 0.313 211 V C -0.785 175.332 176.094 0.038 0.000 1.162 211 V CA -1.024 61.302 62.300 0.043 0.000 1.048 211 V CB 2.007 33.843 31.823 0.023 0.000 1.092 211 V HN 0.801 nan 8.190 nan 0.000 0.447 212 R N 0.982 121.500 120.500 0.029 0.000 2.686 212 R HA 0.659 4.999 4.340 0.000 0.000 0.283 212 R C -1.584 174.726 176.300 0.015 0.000 0.978 212 R CA -0.823 55.286 56.100 0.015 0.000 0.897 212 R CB 1.843 32.145 30.300 0.004 0.000 1.192 212 R HN 0.743 nan 8.270 nan 0.000 0.457 213 I N 3.645 124.224 120.570 0.016 0.000 2.342 213 I HA 0.294 4.464 4.170 0.000 0.000 0.291 213 I C 0.544 176.673 176.117 0.021 0.000 1.010 213 I CA -0.229 61.086 61.300 0.025 0.000 1.308 213 I CB 1.075 39.096 38.000 0.036 0.000 1.400 213 I HN 0.878 nan 8.210 nan 0.000 0.488 214 A N 4.515 127.348 122.820 0.021 0.000 2.594 214 A HA 0.726 5.046 4.320 0.000 0.000 0.292 214 A C 0.526 178.122 177.584 0.021 0.000 1.026 214 A CA 0.201 52.247 52.037 0.015 0.000 0.983 214 A CB 0.110 19.112 19.000 0.003 0.000 1.233 214 A HN 0.961 nan 8.150 nan 0.000 0.519 215 G N -1.133 107.686 108.800 0.032 0.000 2.336 215 G HA2 0.527 4.487 3.960 0.000 0.000 0.300 215 G HA3 0.527 4.487 3.960 0.000 0.000 0.300 215 G C -1.167 173.755 174.900 0.037 0.000 1.375 215 G CA 0.159 45.278 45.100 0.031 0.000 0.885 215 G HN 1.482 nan 8.290 nan 0.000 0.599 216 V N -2.187 117.740 119.914 0.022 0.000 2.735 216 V HA 0.866 4.986 4.120 0.000 0.000 0.310 216 V C -0.178 175.903 176.094 -0.021 0.000 1.061 216 V CA -1.116 61.193 62.300 0.015 0.000 0.913 216 V CB 1.615 33.438 31.823 -0.001 0.000 1.005 216 V HN 1.042 nan 8.190 nan 0.000 0.428 217 V N 4.560 124.465 119.914 -0.015 0.000 2.385 217 V HA 0.575 4.695 4.120 0.000 0.000 0.269 217 V C 0.866 176.903 176.094 -0.094 0.000 1.043 217 V CA 0.562 62.838 62.300 -0.040 0.000 0.906 217 V CB 0.994 32.817 31.823 -0.001 0.000 0.995 217 V HN 1.228 nan 8.190 nan 0.000 0.467 218 T N 2.006 116.482 114.554 -0.131 0.000 2.949 218 T HA 0.713 5.063 4.350 0.000 0.000 0.287 218 T C -0.502 174.081 174.700 -0.195 0.000 1.034 218 T CA -0.791 61.199 62.100 -0.184 0.000 1.018 218 T CB 2.419 71.136 68.868 -0.250 0.000 1.135 218 T HN 0.536 nan 8.240 nan 0.000 0.532 219 N N -1.223 117.344 118.700 -0.222 0.000 3.322 219 N HA 0.162 4.902 4.740 0.000 0.000 0.233 219 N C -1.964 173.438 175.510 -0.181 0.000 1.399 219 N CA -0.799 52.115 53.050 -0.227 0.000 0.894 219 N CB 1.107 39.568 38.487 -0.043 0.000 1.440 219 N HN 0.852 nan 8.380 nan 0.000 0.503 220 W N 1.532 122.821 121.300 -0.019 0.000 2.322 220 W HA 0.076 4.736 4.660 0.000 0.000 0.328 220 W C 1.795 178.287 176.519 -0.046 0.000 1.395 220 W CA -0.237 57.095 57.345 -0.021 0.000 1.267 220 W CB 0.341 29.790 29.460 -0.018 0.000 1.259 220 W HN 0.474 nan 8.180 nan 0.000 0.560 221 T N 3.032 117.724 114.554 0.231 0.000 2.624 221 T HA -0.295 4.055 4.350 0.000 0.000 0.268 221 T C 1.858 176.572 174.700 0.023 0.000 1.041 221 T CA 1.503 63.654 62.100 0.085 0.000 1.159 221 T CB -0.344 68.572 68.868 0.080 0.000 0.863 221 T HN 0.405 nan 8.240 nan 0.000 0.434 222 L N 0.647 121.904 121.223 0.057 0.000 2.187 222 L HA -0.105 4.235 4.340 0.000 0.000 0.213 222 L C 2.528 179.388 176.870 -0.016 0.000 1.100 222 L CA 0.773 55.619 54.840 0.010 0.000 0.765 222 L CB -0.546 41.547 42.059 0.057 0.000 0.904 222 L HN 0.201 nan 8.230 nan 0.000 0.437 223 V N -1.522 118.406 119.914 0.023 0.000 2.407 223 V HA -0.192 3.928 4.120 0.000 0.000 0.245 223 V C 2.447 178.305 176.094 -0.393 0.000 1.041 223 V CA 1.679 63.935 62.300 -0.073 0.000 1.040 223 V CB -0.121 31.736 31.823 0.056 0.000 0.671 223 V HN 0.343 nan 8.190 nan 0.000 0.455 224 S N 0.011 115.546 115.700 -0.276 0.000 2.420 224 S HA -0.151 4.319 4.470 0.000 0.000 0.237 224 S C 1.685 176.126 174.600 -0.265 0.000 1.023 224 S CA 1.624 59.665 58.200 -0.265 0.000 0.991 224 S CB -0.328 62.844 63.200 -0.048 0.000 0.792 224 S HN 0.530 nan 8.310 nan 0.000 0.488 225 M N 0.231 119.621 119.600 -0.349 0.000 2.495 225 M HA 0.127 4.607 4.480 0.000 0.000 0.237 225 M C -0.069 175.856 176.300 -0.624 0.000 1.131 225 M CA 0.547 55.582 55.300 -0.442 0.000 1.032 225 M CB 0.215 32.502 32.600 -0.523 0.000 1.513 225 M HN 0.163 nan 8.290 nan 0.000 0.488 226 H N -1.563 117.425 119.070 -0.136 0.000 2.767 226 H HA 0.233 4.789 4.556 0.000 0.000 0.235 226 H C 0.107 175.396 175.328 -0.066 0.000 1.256 226 H CA -0.286 55.717 56.048 -0.077 0.000 0.957 226 H CB -0.136 29.591 29.762 -0.059 0.000 2.117 226 H HN 0.195 nan 8.280 nan 0.000 0.602 227 H N 1.002 120.130 119.070 0.097 0.000 2.832 227 H HA 0.026 4.582 4.556 0.000 0.000 0.297 227 H C 0.109 175.480 175.328 0.072 0.000 1.103 227 H CA 0.445 56.538 56.048 0.075 0.000 1.201 227 H CB 0.256 30.048 29.762 0.050 0.000 1.291 227 H HN 0.517 nan 8.280 nan 0.000 0.614 228 D N -1.148 119.357 120.400 0.174 0.000 2.119 228 D HA -0.058 4.582 4.640 0.000 0.000 0.311 228 D C 0.638 176.993 176.300 0.091 0.000 1.155 228 D CA -0.012 54.061 54.000 0.121 0.000 1.036 228 D CB -0.313 40.551 40.800 0.108 0.000 1.855 228 D HN 0.192 nan 8.370 nan 0.000 0.523 229 D N 1.380 121.839 120.400 0.097 0.000 2.370 229 D HA 0.036 4.676 4.640 0.000 0.000 0.256 229 D C 0.453 176.763 176.300 0.017 0.000 1.197 229 D CA 1.055 55.070 54.000 0.025 0.000 0.922 229 D CB 0.227 40.983 40.800 -0.074 0.000 0.911 229 D HN 0.061 nan 8.370 nan 0.000 0.517 230 Q N -1.544 118.288 119.800 0.052 0.000 2.919 230 Q HA 0.252 4.592 4.340 0.000 0.000 0.323 230 Q C -0.543 175.496 176.000 0.065 0.000 0.829 230 Q CA -0.549 55.282 55.803 0.047 0.000 0.803 230 Q CB 0.612 29.381 28.738 0.052 0.000 1.423 230 Q HN -0.011 nan 8.270 nan 0.000 0.478 234 D N 4.751 125.200 120.400 0.082 0.000 2.419 234 D HA 0.282 4.922 4.640 0.000 0.000 0.236 234 D C -1.895 174.429 176.300 0.040 0.000 1.165 234 D CA -0.139 53.887 54.000 0.042 0.000 0.882 234 D CB 0.676 41.487 40.800 0.019 0.000 1.201 234 D HN 0.251 nan 8.370 nan 0.000 0.443 235 P HA 0.219 nan 4.420 nan 0.000 0.284 235 P C -0.276 176.987 177.300 -0.061 0.000 1.292 235 P CA -0.558 62.526 63.100 -0.028 0.000 0.800 235 P CB 1.245 32.931 31.700 -0.023 0.000 1.188 236 N N -1.337 117.296 118.700 -0.112 0.000 2.879 236 N HA 0.549 5.289 4.740 0.000 0.000 0.329 236 N C -0.987 174.461 175.510 -0.103 0.000 1.337 236 N CA -0.271 52.710 53.050 -0.116 0.000 0.844 236 N CB 1.047 39.424 38.487 -0.183 0.000 1.236 236 N HN 0.599 nan 8.380 nan 0.000 0.601 237 T N -1.975 112.520 114.554 -0.098 0.000 2.883 237 T HA 0.691 5.041 4.350 0.000 0.000 0.301 237 T C -0.837 173.817 174.700 -0.077 0.000 1.158 237 T CA -0.710 61.346 62.100 -0.074 0.000 1.007 237 T CB 0.690 69.535 68.868 -0.040 0.000 1.186 237 T HN 0.306 nan 8.240 nan 0.000 0.499 238 I N 2.029 122.568 120.570 -0.052 0.000 2.529 238 I HA 0.320 4.490 4.170 0.000 0.000 0.284 238 I C -1.176 174.941 176.117 0.001 0.000 1.088 238 I CA -0.906 60.377 61.300 -0.027 0.000 1.062 238 I CB 1.950 39.933 38.000 -0.028 0.000 1.218 238 I HN 0.645 nan 8.210 nan 0.000 0.442 239 N N 5.038 123.742 118.700 0.007 0.000 2.455 239 N HA 0.778 5.518 4.740 0.000 0.000 0.280 239 N C -0.649 174.877 175.510 0.027 0.000 1.055 239 N CA -0.282 52.775 53.050 0.013 0.000 0.961 239 N CB 1.893 40.383 38.487 0.005 0.000 1.121 239 N HN 0.717 nan 8.380 nan 0.000 0.476 240 A N 2.309 125.149 122.820 0.033 0.000 2.594 240 A HA 0.515 4.835 4.320 0.000 0.000 0.296 240 A C -2.279 175.330 177.584 0.040 0.000 1.061 240 A CA -1.013 51.056 52.037 0.053 0.000 0.689 240 A CB 1.443 20.491 19.000 0.079 0.000 1.280 240 A HN 0.490 nan 8.150 nan 0.000 0.406 241 P HA 0.048 nan 4.420 nan 0.000 0.227 241 P C 0.391 177.704 177.300 0.021 0.000 1.161 241 P CA 1.139 64.228 63.100 -0.019 0.000 0.788 241 P CB 0.342 31.956 31.700 -0.142 0.000 0.822 242 V N 0.144 120.115 119.914 0.095 0.000 2.569 242 V HA 0.514 4.634 4.120 0.000 0.000 0.301 242 V C -1.509 174.644 176.094 0.097 0.000 1.044 242 V CA -1.132 61.230 62.300 0.103 0.000 0.874 242 V CB 1.688 33.608 31.823 0.161 0.000 1.002 242 V HN -0.303 nan 8.190 nan 0.000 0.424 243 I N 7.673 128.289 120.570 0.076 0.000 2.389 243 I HA 0.506 4.676 4.170 0.000 0.000 0.288 243 I C -0.060 176.099 176.117 0.071 0.000 0.999 243 I CA -0.137 61.208 61.300 0.075 0.000 1.129 243 I CB 1.773 39.817 38.000 0.073 0.000 1.288 243 I HN 0.499 nan 8.210 nan 0.000 0.444 244 I N 4.849 125.461 120.570 0.070 0.000 2.291 244 I HA 0.226 4.396 4.170 0.000 0.000 0.290 244 I C 0.281 176.439 176.117 0.068 0.000 1.050 244 I CA -0.181 61.158 61.300 0.065 0.000 1.245 244 I CB 1.017 39.053 38.000 0.061 0.000 1.405 244 I HN 0.492 nan 8.210 nan 0.000 0.478 245 S N 4.741 120.484 115.700 0.072 0.000 2.410 245 S HA 0.394 4.864 4.470 0.000 0.000 0.304 245 S C 0.217 174.860 174.600 0.070 0.000 1.095 245 S CA -0.490 57.760 58.200 0.084 0.000 1.089 245 S CB 0.128 63.394 63.200 0.109 0.000 0.968 245 S HN 0.689 nan 8.310 nan 0.000 0.480 246 T N 1.111 115.704 114.554 0.065 0.000 3.410 246 T HA 0.246 4.596 4.350 0.000 0.000 0.328 246 T C 0.523 175.253 174.700 0.050 0.000 1.567 246 T CA -0.572 61.559 62.100 0.052 0.000 1.626 246 T CB -0.045 68.851 68.868 0.046 0.000 0.939 246 T HN 0.529 nan 8.240 nan 0.000 0.656 247 T N -1.057 113.532 114.554 0.058 0.000 3.223 247 T HA 0.571 4.921 4.350 0.000 0.000 0.259 247 T C 1.247 175.955 174.700 0.013 0.000 1.015 247 T CA 0.024 62.155 62.100 0.051 0.000 0.908 247 T CB -0.567 68.357 68.868 0.092 0.000 1.054 247 T HN 1.441 nan 8.240 nan 0.000 0.567 248 G N 2.427 111.222 108.800 -0.008 0.000 2.855 248 G HA2 -0.102 3.858 3.960 0.000 0.000 0.352 248 G HA3 -0.102 3.858 3.960 0.000 0.000 0.352 248 G C -0.370 174.496 174.900 -0.056 0.000 1.415 248 G CA -0.324 44.726 45.100 -0.082 0.000 0.871 248 G HN 1.214 nan 8.290 nan 0.000 0.543 249 H N -0.121 118.959 119.070 0.016 0.000 2.603 249 H HA 0.653 5.209 4.556 0.000 0.000 0.370 249 H C 0.621 175.962 175.328 0.020 0.000 1.225 249 H CA -0.257 55.798 56.048 0.011 0.000 1.410 249 H CB 0.359 30.117 29.762 -0.005 0.000 1.495 249 H HN 0.604 nan 8.280 nan 0.000 0.602 250 D N -0.349 120.215 120.400 0.273 0.000 2.667 250 D HA 0.290 4.930 4.640 0.000 0.000 0.226 250 D C 0.625 177.058 176.300 0.221 0.000 1.137 250 D CA 2.317 56.426 54.000 0.182 0.000 0.855 250 D CB 0.209 41.072 40.800 0.105 0.000 1.194 250 D HN 0.965 nan 8.370 nan 0.000 0.492 251 G N 2.156 111.030 108.800 0.123 0.000 2.317 251 G HA2 0.190 4.150 3.960 0.000 0.000 0.293 251 G HA3 0.190 4.150 3.960 0.000 0.000 0.293 251 G C -2.217 172.728 174.900 0.075 0.000 1.287 251 G CA -0.410 44.750 45.100 0.100 0.000 0.850 251 G HN 0.320 nan 8.290 nan 0.000 0.515 252 P HA 0.106 nan 4.420 nan 0.000 0.215 252 P C 1.912 179.255 177.300 0.072 0.000 1.157 252 P CA 3.152 66.288 63.100 0.060 0.000 0.863 252 P CB -0.023 31.704 31.700 0.045 0.000 0.787 253 F N -0.274 119.713 119.950 0.062 0.000 2.446 253 F HA 0.444 4.971 4.527 0.000 0.000 0.292 253 F C 1.600 177.453 175.800 0.090 0.000 1.096 253 F CA 0.030 58.071 58.000 0.068 0.000 1.438 253 F CB -1.230 37.793 39.000 0.040 0.000 1.107 253 F HN -0.037 nan 8.300 nan 0.000 0.546 254 G N -1.421 107.418 108.800 0.065 0.000 2.667 254 G HA2 0.501 4.461 3.960 0.000 0.000 0.250 254 G HA3 0.501 4.461 3.960 0.000 0.000 0.250 254 G C 1.011 175.972 174.900 0.103 0.000 1.212 254 G CA 0.179 45.314 45.100 0.058 0.000 0.874 254 G HN 2.022 nan 8.290 nan 0.000 0.561 255 A N -0.500 122.375 122.820 0.092 0.000 2.261 255 A HA -0.229 4.091 4.320 0.000 0.000 0.282 255 A C 0.931 178.577 177.584 0.103 0.000 1.403 255 A CA 1.347 53.439 52.037 0.092 0.000 0.753 255 A CB -1.671 17.372 19.000 0.071 0.000 1.125 255 A HN 1.492 nan 8.150 nan 0.000 0.358 256 F N 0.945 120.907 119.950 0.020 0.000 2.098 256 F HA -0.065 4.462 4.527 0.000 0.000 0.294 256 F C 2.262 178.073 175.800 0.019 0.000 1.107 256 F CA 2.406 60.418 58.000 0.020 0.000 1.234 256 F CB -0.304 38.709 39.000 0.021 0.000 1.002 256 F HN 0.367 nan 8.300 nan 0.000 0.472 257 S N 0.222 115.950 115.700 0.045 0.000 2.356 257 S HA -0.183 4.287 4.470 0.000 0.000 0.223 257 S C 2.178 176.701 174.600 -0.128 0.000 1.032 257 S CA 1.429 59.596 58.200 -0.055 0.000 1.005 257 S CB -0.753 62.514 63.200 0.111 0.000 0.867 257 S HN 0.264 nan 8.310 nan 0.000 0.449 258 V N 1.927 121.805 119.914 -0.059 0.000 2.282 258 V HA -0.255 3.865 4.120 0.000 0.000 0.249 258 V C 2.285 178.320 176.094 -0.098 0.000 1.057 258 V CA 1.844 64.112 62.300 -0.053 0.000 1.032 258 V CB -0.562 31.252 31.823 -0.015 0.000 0.645 258 V HN 0.424 nan 8.190 nan 0.000 0.447 259 K N -0.603 119.712 120.400 -0.141 0.000 2.148 259 K HA -0.176 4.144 4.320 0.000 0.000 0.204 259 K C 2.366 178.829 176.600 -0.228 0.000 1.050 259 K CA 1.127 57.318 56.287 -0.159 0.000 0.942 259 K CB -0.181 32.231 32.500 -0.146 0.000 0.724 259 K HN 0.140 nan 8.250 nan 0.000 0.446 260 R N 1.375 121.647 120.500 -0.380 0.000 2.090 260 R HA 0.025 4.365 4.340 0.000 0.000 0.228 260 R C 1.772 177.963 176.300 -0.182 0.000 1.110 260 R CA 1.154 57.036 56.100 -0.363 0.000 0.973 260 R CB -0.583 29.362 30.300 -0.592 0.000 0.869 260 R HN 0.148 nan 8.270 nan 0.000 0.440 261 L N -0.320 120.820 121.223 -0.139 0.000 2.191 261 L HA -0.149 4.191 4.340 0.000 0.000 0.212 261 L C 1.994 178.826 176.870 -0.063 0.000 1.103 261 L CA 0.840 55.634 54.840 -0.076 0.000 0.769 261 L CB -0.259 41.769 42.059 -0.052 0.000 0.908 261 L HN 0.041 nan 8.230 nan 0.000 0.438 262 V N -0.869 119.000 119.914 -0.075 0.000 2.346 262 V HA -0.184 3.936 4.120 0.000 0.000 0.244 262 V C 2.488 178.550 176.094 -0.053 0.000 1.037 262 V CA 1.727 63.994 62.300 -0.055 0.000 1.029 262 V CB -0.371 31.420 31.823 -0.053 0.000 0.663 262 V HN 0.582 nan 8.190 nan 0.000 0.454 263 S N -0.392 115.267 115.700 -0.069 0.000 2.507 263 S HA -0.062 4.408 4.470 0.000 0.000 0.235 263 S C 1.684 176.257 174.600 -0.045 0.000 0.988 263 S CA 1.155 59.321 58.200 -0.056 0.000 0.944 263 S CB -0.469 62.691 63.200 -0.067 0.000 0.762 263 S HN 0.534 nan 8.310 nan 0.000 0.526 264 M N 0.582 120.153 119.600 -0.049 0.000 2.495 264 M HA 0.238 4.718 4.480 0.000 0.000 0.237 264 M C -0.339 175.946 176.300 -0.025 0.000 1.131 264 M CA 0.081 55.361 55.300 -0.034 0.000 1.032 264 M CB 0.011 32.590 32.600 -0.034 0.000 1.513 264 M HN -0.004 nan 8.290 nan 0.000 0.488 265 K N 1.426 121.809 120.400 -0.027 0.000 3.239 265 K HA -0.148 4.172 4.320 0.000 0.000 0.270 265 K C -0.022 176.567 176.600 -0.018 0.000 1.083 265 K CA 0.449 56.723 56.287 -0.021 0.000 0.782 265 K CB -1.851 30.639 32.500 -0.017 0.000 1.290 265 K HN 0.452 nan 8.250 nan 0.000 0.474 266 Q N -1.183 118.605 119.800 -0.020 0.000 2.157 266 Q HA 0.308 4.648 4.340 0.000 0.000 0.235 266 Q C 0.414 176.406 176.000 -0.014 0.000 0.803 266 Q CA 0.317 56.111 55.803 -0.014 0.000 0.967 266 Q CB 0.889 29.619 28.738 -0.013 0.000 1.150 266 Q HN 0.304 nan 8.270 nan 0.000 0.482 267 M N 0.147 119.735 119.600 -0.019 0.000 2.501 267 M HA 0.289 4.769 4.480 0.000 0.000 0.293 267 M C 0.552 176.842 176.300 -0.017 0.000 1.192 267 M CA -0.334 54.955 55.300 -0.018 0.000 0.886 267 M CB 2.200 34.786 32.600 -0.023 0.000 1.710 267 M HN -0.204 nan 8.290 nan 0.000 0.457 268 E N 1.854 122.045 120.200 -0.014 0.000 2.072 268 E HA -0.035 4.315 4.350 0.000 0.000 0.191 268 E C 0.485 177.076 176.600 -0.015 0.000 0.985 268 E CA 1.147 57.539 56.400 -0.013 0.000 0.801 268 E CB 0.370 30.064 29.700 -0.010 0.000 0.750 268 E HN 0.721 nan 8.360 nan 0.000 0.452 269 R N -2.127 118.363 120.500 -0.016 0.000 3.000 269 R HA 0.281 4.621 4.340 0.000 0.000 0.280 269 R C -1.605 174.685 176.300 -0.017 0.000 0.950 269 R CA -0.774 55.316 56.100 -0.017 0.000 0.822 269 R CB 0.020 30.312 30.300 -0.014 0.000 1.445 269 R HN -0.085 nan 8.270 nan 0.000 0.492 270 L N 2.176 123.389 121.223 -0.016 0.000 2.282 270 L HA 0.403 4.743 4.340 0.000 0.000 0.288 270 L C 0.933 177.796 176.870 -0.012 0.000 1.033 270 L CA -0.477 54.354 54.840 -0.014 0.000 0.807 270 L CB 1.446 43.497 42.059 -0.014 0.000 1.209 270 L HN 0.642 nan 8.230 nan 0.000 0.423 271 N N 2.575 121.269 118.700 -0.011 0.000 2.223 271 N HA -0.033 4.707 4.740 0.000 0.000 0.185 271 N C 0.648 176.150 175.510 -0.014 0.000 1.016 271 N CA 0.984 54.027 53.050 -0.012 0.000 0.863 271 N CB 0.062 38.542 38.487 -0.011 0.000 0.983 271 N HN 0.803 nan 8.380 nan 0.000 0.429 272 G N 1.191 109.983 108.800 -0.013 0.000 2.879 272 G HA2 -0.246 3.715 3.960 0.000 0.000 0.686 272 G HA3 -0.246 3.715 3.960 0.000 0.000 0.686 272 G C -0.246 174.640 174.900 -0.024 0.000 1.115 272 G CA -0.156 44.934 45.100 -0.017 0.000 0.770 272 G HN 0.274 nan 8.290 nan 0.000 0.601 273 M N 2.086 121.667 119.600 -0.032 0.000 2.250 273 M HA 0.343 4.823 4.480 0.000 0.000 0.337 273 M C 0.823 177.086 176.300 -0.061 0.000 1.161 273 M CA 0.084 55.355 55.300 -0.050 0.000 1.088 273 M CB 0.282 32.832 32.600 -0.083 0.000 1.639 273 M HN 0.700 nan 8.290 nan 0.000 0.447 274 R N 3.114 123.580 120.500 -0.056 0.000 2.893 274 R HA 0.611 4.951 4.340 0.000 0.000 0.223 274 R C 0.185 176.448 176.300 -0.062 0.000 1.433 274 R CA -0.313 55.755 56.100 -0.053 0.000 1.063 274 R CB -0.512 29.764 30.300 -0.039 0.000 1.758 274 R HN 0.921 nan 8.270 nan 0.000 0.524 275 G N 0.246 109.016 108.800 -0.051 0.000 2.664 275 G HA2 0.167 4.127 3.960 0.000 0.000 0.242 275 G HA3 0.167 4.127 3.960 0.000 0.000 0.242 275 G C -0.384 174.484 174.900 -0.053 0.000 1.225 275 G CA -0.534 44.536 45.100 -0.051 0.000 0.849 275 G HN 0.391 nan 8.290 nan 0.000 0.581 276 L N 0.891 122.081 121.223 -0.053 0.000 2.361 276 L HA 0.290 4.630 4.340 0.000 0.000 0.278 276 L C -0.526 176.316 176.870 -0.046 0.000 1.113 276 L CA -0.141 54.667 54.840 -0.054 0.000 0.849 276 L CB 0.619 42.645 42.059 -0.054 0.000 1.155 276 L HN 0.441 nan 8.230 nan 0.000 0.452 277 D N 5.258 125.630 120.400 -0.046 0.000 2.527 277 D HA 0.124 4.764 4.640 0.000 0.000 0.242 277 D C 0.807 177.081 176.300 -0.045 0.000 1.285 277 D CA -0.311 53.665 54.000 -0.041 0.000 0.886 277 D CB 0.801 41.581 40.800 -0.034 0.000 1.402 277 D HN 0.557 nan 8.370 nan 0.000 0.528 278 M N 0.536 120.105 119.600 -0.052 0.000 2.113 278 M HA -0.278 4.202 4.480 0.000 0.000 0.255 278 M C 2.027 178.298 176.300 -0.048 0.000 1.073 278 M CA 1.943 57.209 55.300 -0.058 0.000 1.091 278 M CB -0.174 32.386 32.600 -0.068 0.000 1.309 278 M HN 0.375 nan 8.290 nan 0.000 0.407 279 Q N -0.126 119.649 119.800 -0.041 0.000 2.077 279 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 279 Q C 2.231 178.214 176.000 -0.028 0.000 0.989 279 Q CA 2.314 58.098 55.803 -0.032 0.000 0.853 279 Q CB -0.299 28.423 28.738 -0.026 0.000 0.907 279 Q HN 0.698 nan 8.270 nan 0.000 0.418 280 S N -0.408 115.276 115.700 -0.028 0.000 2.458 280 S HA 0.147 4.617 4.470 0.000 0.000 0.223 280 S C 2.040 176.624 174.600 -0.028 0.000 1.019 280 S CA 0.444 58.629 58.200 -0.024 0.000 0.937 280 S CB 0.068 63.255 63.200 -0.022 0.000 0.788 280 S HN 0.362 nan 8.310 nan 0.000 0.511 281 A N 2.690 125.489 122.820 -0.034 0.000 1.845 281 A HA -0.088 4.232 4.320 0.000 0.000 0.215 281 A C 2.205 179.767 177.584 -0.038 0.000 1.195 281 A CA 1.463 53.477 52.037 -0.037 0.000 0.616 281 A CB -0.813 18.159 19.000 -0.047 0.000 0.832 281 A HN 0.560 nan 8.150 nan 0.000 0.443 282 E N -0.080 120.093 120.200 -0.044 0.000 2.070 282 E HA -0.247 4.103 4.350 0.000 0.000 0.197 282 E C 1.660 178.239 176.600 -0.035 0.000 1.004 282 E CA 1.566 57.939 56.400 -0.045 0.000 0.805 282 E CB -0.384 29.286 29.700 -0.050 0.000 0.744 282 E HN 0.582 nan 8.360 nan 0.000 0.451 283 D N 0.575 120.957 120.400 -0.029 0.000 2.097 283 D HA -0.121 4.519 4.640 0.000 0.000 0.195 283 D C 1.903 178.192 176.300 -0.019 0.000 0.989 283 D CA 1.450 55.437 54.000 -0.022 0.000 0.827 283 D CB -0.396 40.394 40.800 -0.018 0.000 0.966 283 D HN 0.183 nan 8.370 nan 0.000 0.456 284 A N 0.985 123.794 122.820 -0.019 0.000 1.892 284 A HA -0.190 4.130 4.320 0.000 0.000 0.218 284 A C 2.167 179.743 177.584 -0.014 0.000 1.188 284 A CA 1.082 53.110 52.037 -0.015 0.000 0.631 284 A CB -0.636 18.354 19.000 -0.016 0.000 0.822 284 A HN 0.135 nan 8.150 nan 0.000 0.447 285 I N -0.212 120.347 120.570 -0.019 0.000 2.179 285 I HA -0.178 3.992 4.170 0.000 0.000 0.242 285 I C 2.565 178.672 176.117 -0.016 0.000 1.088 285 I CA 1.233 62.523 61.300 -0.017 0.000 1.357 285 I CB -1.312 36.673 38.000 -0.025 0.000 1.051 285 I HN 0.157 nan 8.210 nan 0.000 0.409 286 V N 1.497 121.397 119.914 -0.022 0.000 2.261 286 V HA -0.238 3.882 4.120 0.000 0.000 0.246 286 V C 2.033 178.121 176.094 -0.010 0.000 1.047 286 V CA 1.759 64.046 62.300 -0.022 0.000 1.015 286 V CB -0.785 31.020 31.823 -0.030 0.000 0.642 286 V HN 0.425 nan 8.190 nan 0.000 0.446 287 N N 0.749 119.444 118.700 -0.008 0.000 2.512 287 N HA -0.061 4.679 4.740 0.000 0.000 0.183 287 N C 1.076 176.590 175.510 0.006 0.000 1.073 287 N CA 0.673 53.723 53.050 0.000 0.000 0.911 287 N CB -0.261 38.225 38.487 -0.001 0.000 0.964 287 N HN 0.520 nan 8.380 nan 0.000 0.447 288 N N -0.029 118.673 118.700 0.003 0.000 2.203 288 N HA 0.031 4.771 4.740 0.000 0.000 0.207 288 N C -0.370 175.147 175.510 0.011 0.000 1.130 288 N CA 0.121 53.175 53.050 0.007 0.000 0.861 288 N CB 0.557 39.046 38.487 0.003 0.000 1.005 288 N HN -0.035 nan 8.380 nan 0.000 0.507 289 T N 2.683 117.244 114.554 0.013 0.000 2.817 289 T HA 0.296 4.646 4.350 0.000 0.000 0.295 289 T C 0.500 175.216 174.700 0.027 0.000 0.958 289 T CA 0.194 62.305 62.100 0.018 0.000 1.157 289 T CB 0.352 69.230 68.868 0.017 0.000 0.898 289 T HN 0.406 nan 8.240 nan 0.000 0.536 290 R N 1.447 121.962 120.500 0.026 0.000 2.855 290 R HA 0.367 4.707 4.340 0.000 0.000 0.274 290 R C -1.328 174.987 176.300 0.025 0.000 0.997 290 R CA -1.043 55.073 56.100 0.028 0.000 0.856 290 R CB 0.500 30.815 30.300 0.024 0.000 1.378 290 R HN 0.432 nan 8.270 nan 0.000 0.462 291 E N 1.052 121.265 120.200 0.022 0.000 2.029 291 E HA 0.091 4.441 4.350 0.000 0.000 0.276 291 E C 0.351 176.960 176.600 0.014 0.000 1.163 291 E CA -0.350 56.061 56.400 0.019 0.000 0.909 291 E CB 0.385 30.093 29.700 0.014 0.000 1.046 291 E HN 0.483 nan 8.360 nan 0.000 0.406 292 I N 4.191 124.770 120.570 0.015 0.000 2.353 292 I HA -0.047 4.123 4.170 0.000 0.000 0.248 292 I C 0.929 177.050 176.117 0.008 0.000 1.119 292 I CA 0.846 62.153 61.300 0.011 0.000 1.417 292 I CB -0.319 37.688 38.000 0.011 0.000 1.078 292 I HN 0.317 nan 8.210 nan 0.000 0.421 293 V N 0.245 120.165 119.914 0.010 0.000 3.049 293 V HA 0.364 4.484 4.120 0.000 0.000 0.309 293 V C -2.457 173.639 176.094 0.005 0.000 1.148 293 V CA -1.918 60.386 62.300 0.007 0.000 0.990 293 V CB 2.552 34.380 31.823 0.009 0.000 1.039 293 V HN -0.100 nan 8.190 nan 0.000 0.430 294 P HA 0.217 nan 4.420 nan 0.000 0.258 294 P C 0.728 178.026 177.300 -0.004 0.000 1.172 294 P CA 1.878 64.969 63.100 -0.014 0.000 0.762 294 P CB 0.304 31.985 31.700 -0.032 0.000 0.764 295 G N 2.040 110.840 108.800 -0.001 0.000 2.217 295 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 295 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 295 G C -0.369 174.549 174.900 0.030 0.000 0.990 295 G CA -0.128 44.979 45.100 0.011 0.000 0.627 295 G HN 0.585 nan 8.290 nan 0.000 0.522 296 L N 1.198 122.438 121.223 0.028 0.000 2.333 296 L HA 0.860 5.200 4.340 0.000 0.000 0.280 296 L C -0.379 176.512 176.870 0.036 0.000 1.004 296 L CA -1.163 53.699 54.840 0.038 0.000 0.820 296 L CB 1.425 43.505 42.059 0.035 0.000 1.247 296 L HN 0.156 nan 8.230 nan 0.000 0.416 297 I N 5.299 125.895 120.570 0.044 0.000 2.465 297 I HA 0.523 4.693 4.170 0.000 0.000 0.291 297 I C -0.963 175.180 176.117 0.043 0.000 1.014 297 I CA -0.810 60.514 61.300 0.041 0.000 1.093 297 I CB 2.145 40.172 38.000 0.046 0.000 1.267 297 I HN 0.271 nan 8.210 nan 0.000 0.431 298 V N 4.978 124.914 119.914 0.036 0.000 2.555 298 V HA 0.877 4.997 4.120 0.000 0.000 0.302 298 V C 0.322 176.435 176.094 0.031 0.000 1.038 298 V CA -0.343 61.979 62.300 0.037 0.000 0.887 298 V CB 1.529 33.371 31.823 0.032 0.000 0.991 298 V HN 0.930 nan 8.190 nan 0.000 0.434 299 G N 1.220 110.039 108.800 0.031 0.000 2.827 299 G HA2 0.772 4.732 3.960 0.000 0.000 0.296 299 G HA3 0.772 4.732 3.960 0.000 0.000 0.296 299 G C 0.087 174.998 174.900 0.019 0.000 1.362 299 G CA 0.202 45.315 45.100 0.022 0.000 0.809 299 G HN 1.480 nan 8.290 nan 0.000 0.522 300 G N -0.659 108.145 108.800 0.007 0.000 2.564 300 G HA2 -0.162 3.798 3.960 0.000 0.000 0.273 300 G HA3 -0.162 3.798 3.960 0.000 0.000 0.273 300 G C 1.057 175.961 174.900 0.007 0.000 1.242 300 G CA 0.686 45.788 45.100 0.003 0.000 0.951 300 G HN 0.810 nan 8.290 nan 0.000 0.564 301 M N 0.836 120.443 119.600 0.012 0.000 2.562 301 M HA 0.091 4.571 4.480 0.000 0.000 0.257 301 M C 2.173 178.508 176.300 0.059 0.000 1.099 301 M CA 1.606 56.929 55.300 0.039 0.000 1.099 301 M CB -0.960 31.678 32.600 0.063 0.000 1.427 301 M HN 0.763 nan 8.290 nan 0.000 0.489 302 E N 0.282 120.509 120.200 0.044 0.000 2.204 302 E HA -0.204 4.146 4.350 0.000 0.000 0.194 302 E C 1.887 178.511 176.600 0.041 0.000 0.989 302 E CA 0.703 57.134 56.400 0.052 0.000 0.824 302 E CB 0.071 29.803 29.700 0.052 0.000 0.756 302 E HN 0.313 nan 8.360 nan 0.000 0.477 303 L N 0.878 122.119 121.223 0.030 0.000 2.141 303 L HA -0.139 4.201 4.340 0.000 0.000 0.209 303 L C 2.307 179.186 176.870 0.016 0.000 1.094 303 L CA 2.055 56.907 54.840 0.020 0.000 0.763 303 L CB -0.524 41.543 42.059 0.014 0.000 0.908 303 L HN 0.178 nan 8.230 nan 0.000 0.437 304 S N -1.679 114.033 115.700 0.021 0.000 2.419 304 S HA -0.150 4.320 4.470 0.000 0.000 0.233 304 S C 1.764 176.370 174.600 0.009 0.000 1.016 304 S CA 1.020 59.227 58.200 0.011 0.000 0.974 304 S CB -0.494 62.714 63.200 0.014 0.000 0.786 304 S HN 0.537 nan 8.310 nan 0.000 0.492 305 E N 1.249 121.462 120.200 0.022 0.000 2.051 305 E HA 0.097 4.447 4.350 0.000 0.000 0.189 305 E C 2.051 178.653 176.600 0.004 0.000 0.979 305 E CA 0.931 57.340 56.400 0.015 0.000 0.803 305 E CB -0.418 29.301 29.700 0.030 0.000 0.761 305 E HN 0.681 nan 8.360 nan 0.000 0.451 306 I N 1.091 121.664 120.570 0.005 0.000 2.439 306 I HA -0.198 3.972 4.170 0.000 0.000 0.251 306 I C 0.764 176.879 176.117 -0.003 0.000 1.139 306 I CA 1.367 62.666 61.300 -0.001 0.000 1.438 306 I CB 0.236 38.236 38.000 -0.000 0.000 1.085 306 I HN -0.165 nan 8.210 nan 0.000 0.427 307 D N 1.187 121.586 120.400 -0.001 0.000 2.339 307 D HA 0.166 4.806 4.640 0.000 0.000 0.217 307 D C 1.298 177.594 176.300 -0.008 0.000 1.050 307 D CA 0.890 54.887 54.000 -0.004 0.000 0.856 307 D CB 0.249 41.047 40.800 -0.002 0.000 0.922 307 D HN 0.466 nan 8.370 nan 0.000 0.518 308 G N 0.822 109.616 108.800 -0.009 0.000 2.323 308 G HA2 -0.149 3.811 3.960 0.000 0.000 0.292 308 G HA3 -0.149 3.811 3.960 0.000 0.000 0.292 308 G C 0.463 175.353 174.900 -0.017 0.000 1.040 308 G CA 0.434 45.525 45.100 -0.014 0.000 0.942 308 G HN 0.550 nan 8.290 nan 0.000 0.506 309 A N -0.362 122.448 122.820 -0.017 0.000 2.252 309 A HA 0.763 5.083 4.320 0.000 0.000 0.305 309 A C 0.673 178.240 177.584 -0.028 0.000 1.097 309 A CA -0.624 51.402 52.037 -0.020 0.000 0.849 309 A CB 0.586 19.576 19.000 -0.016 0.000 1.142 309 A HN 0.394 nan 8.150 nan 0.000 0.499 310 N N 0.180 118.861 118.700 -0.031 0.000 2.381 310 N HA 0.266 5.006 4.740 0.000 0.000 0.254 310 N C -0.111 175.371 175.510 -0.046 0.000 1.264 310 N CA -0.021 53.005 53.050 -0.040 0.000 0.942 310 N CB 0.622 39.087 38.487 -0.038 0.000 1.190 310 N HN 0.714 nan 8.380 nan 0.000 0.495 311 R N -0.196 120.269 120.500 -0.058 0.000 2.720 311 R HA 0.410 4.750 4.340 0.000 0.000 0.272 311 R C 0.944 177.203 176.300 -0.069 0.000 0.991 311 R CA -0.687 55.375 56.100 -0.064 0.000 1.010 311 R CB 0.838 31.085 30.300 -0.088 0.000 1.141 311 R HN 0.481 nan 8.270 nan 0.000 0.494 312 M N -0.364 119.187 119.600 -0.082 0.000 2.367 312 M HA 0.265 4.745 4.480 0.000 0.000 0.256 312 M C 0.606 176.838 176.300 -0.113 0.000 1.091 312 M CA 0.903 56.145 55.300 -0.097 0.000 1.049 312 M CB -0.516 32.017 32.600 -0.112 0.000 1.406 312 M HN 0.969 nan 8.290 nan 0.000 0.498 313 G N 2.615 111.345 108.800 -0.116 0.000 2.525 313 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 313 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 313 G C -2.387 172.399 174.900 -0.190 0.000 1.238 313 G CA -0.057 44.974 45.100 -0.114 0.000 0.926 313 G HN 0.435 nan 8.290 nan 0.000 0.574 314 P HA 0.316 nan 4.420 nan 0.000 0.232 314 P C -0.280 176.939 177.300 -0.135 0.000 1.738 314 P CA 1.004 64.018 63.100 -0.144 0.000 0.948 314 P CB 0.005 31.713 31.700 0.013 0.000 1.943 315 T N 0.480 114.841 114.554 -0.322 0.000 3.109 315 T HA 0.418 4.768 4.350 0.000 0.000 0.311 315 T C -0.116 174.401 174.700 -0.305 0.000 1.011 315 T CA -0.340 61.670 62.100 -0.150 0.000 1.026 315 T CB 0.339 69.144 68.868 -0.105 0.000 1.047 315 T HN -0.181 nan 8.240 nan 0.000 0.448 316 F N 2.416 122.293 119.950 -0.122 0.000 2.727 316 F HA 0.307 4.834 4.527 0.000 0.000 0.302 316 F C 2.202 177.895 175.800 -0.178 0.000 1.097 316 F CA -0.213 57.689 58.000 -0.162 0.000 1.330 316 F CB -0.202 38.644 39.000 -0.256 0.000 1.084 316 F HN 0.703 nan 8.300 nan 0.000 0.578 317 G N 0.777 109.577 108.800 0.001 0.000 2.491 317 G HA2 -0.304 3.656 3.960 0.000 0.000 0.218 317 G HA3 -0.304 3.656 3.960 0.000 0.000 0.218 317 G C 1.962 176.822 174.900 -0.066 0.000 1.180 317 G CA 1.117 46.191 45.100 -0.042 0.000 0.774 317 G HN 0.416 nan 8.290 nan 0.000 0.562 318 A N 0.147 122.927 122.820 -0.067 0.000 1.902 318 A HA 0.031 4.351 4.320 0.000 0.000 0.217 318 A C 2.456 179.995 177.584 -0.074 0.000 1.181 318 A CA 2.108 54.103 52.037 -0.070 0.000 0.623 318 A CB -0.348 18.613 19.000 -0.064 0.000 0.818 318 A HN 0.290 nan 8.150 nan 0.000 0.443 319 M N -0.082 119.480 119.600 -0.064 0.000 2.106 319 M HA -0.174 4.306 4.480 0.000 0.000 0.259 319 M C 2.452 178.712 176.300 -0.067 0.000 1.068 319 M CA 1.655 56.933 55.300 -0.036 0.000 1.100 319 M CB -1.727 30.886 32.600 0.021 0.000 1.351 319 M HN 0.491 nan 8.290 nan 0.000 0.404 320 A N 0.162 122.910 122.820 -0.120 0.000 1.841 320 A HA -0.096 4.224 4.320 0.000 0.000 0.214 320 A C 2.246 179.563 177.584 -0.446 0.000 1.195 320 A CA 1.310 53.156 52.037 -0.320 0.000 0.611 320 A CB -0.950 17.861 19.000 -0.314 0.000 0.835 320 A HN 0.491 nan 8.150 nan 0.000 0.443 321 L N -0.174 120.881 121.223 -0.280 0.000 2.376 321 L HA -0.061 4.279 4.340 0.000 0.000 0.219 321 L C 2.653 179.443 176.870 -0.134 0.000 1.133 321 L CA 1.064 55.779 54.840 -0.208 0.000 0.816 321 L CB -0.324 41.666 42.059 -0.116 0.000 0.933 321 L HN 0.503 nan 8.230 nan 0.000 0.449 322 S N 0.272 115.905 115.700 -0.110 0.000 2.428 322 S HA -0.059 4.411 4.470 0.000 0.000 0.230 322 S C 1.960 176.531 174.600 -0.048 0.000 1.014 322 S CA 1.149 59.314 58.200 -0.059 0.000 0.957 322 S CB -0.082 63.093 63.200 -0.041 0.000 0.784 322 S HN 0.497 nan 8.310 nan 0.000 0.499 323 G N 0.585 109.335 108.800 -0.084 0.000 2.430 323 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 323 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 323 G C 1.397 176.280 174.900 -0.027 0.000 1.146 323 G CA 0.832 45.903 45.100 -0.047 0.000 0.793 323 G HN 0.449 nan 8.290 nan 0.000 0.537 324 V N 1.006 120.869 119.914 -0.086 0.000 2.358 324 V HA -0.117 4.003 4.120 0.000 0.000 0.246 324 V C 2.668 178.783 176.094 0.034 0.000 1.047 324 V CA 2.135 64.430 62.300 -0.009 0.000 1.035 324 V CB -0.274 31.521 31.823 -0.045 0.000 0.658 324 V HN 0.346 nan 8.190 nan 0.000 0.452 325 K N 1.274 121.680 120.400 0.010 0.000 2.097 325 K HA -0.041 4.279 4.320 0.000 0.000 0.205 325 K C 2.013 178.671 176.600 0.096 0.000 1.050 325 K CA 1.702 58.022 56.287 0.055 0.000 0.938 325 K CB -0.684 31.830 32.500 0.023 0.000 0.718 325 K HN 0.375 nan 8.250 nan 0.000 0.442 326 A N 0.591 123.448 122.820 0.061 0.000 1.873 326 A HA 0.007 4.327 4.320 0.000 0.000 0.215 326 A C 2.397 180.028 177.584 0.079 0.000 1.186 326 A CA 1.914 53.988 52.037 0.062 0.000 0.616 326 A CB -1.125 17.902 19.000 0.045 0.000 0.823 326 A HN 0.403 nan 8.150 nan 0.000 0.442 327 A N -0.823 122.050 122.820 0.087 0.000 1.883 327 A HA -0.241 4.079 4.320 0.000 0.000 0.217 327 A C 2.049 179.700 177.584 0.112 0.000 1.186 327 A CA 2.326 54.416 52.037 0.089 0.000 0.624 327 A CB -1.016 18.044 19.000 0.100 0.000 0.822 327 A HN 0.712 nan 8.150 nan 0.000 0.444 328 H N -0.133 118.954 119.070 0.029 0.000 2.289 328 H HA -0.131 4.425 4.556 0.000 0.000 0.296 328 H C 2.119 177.465 175.328 0.030 0.000 1.091 328 H CA 2.090 58.155 56.048 0.027 0.000 1.274 328 H CB -0.045 29.734 29.762 0.027 0.000 1.364 328 H HN 0.429 nan 8.280 nan 0.000 0.490 329 E N 0.151 120.383 120.200 0.053 0.000 2.049 329 E HA -0.209 4.141 4.350 0.000 0.000 0.198 329 E C 2.432 179.029 176.600 -0.005 0.000 1.007 329 E CA 1.107 57.504 56.400 -0.005 0.000 0.809 329 E CB -0.732 28.991 29.700 0.038 0.000 0.749 329 E HN 0.590 nan 8.360 nan 0.000 0.450 330 A N 1.084 123.923 122.820 0.031 0.000 1.948 330 A HA -0.199 4.122 4.320 0.000 0.000 0.220 330 A C 2.337 179.960 177.584 0.064 0.000 1.177 330 A CA 1.475 53.547 52.037 0.059 0.000 0.636 330 A CB -0.692 18.343 19.000 0.059 0.000 0.815 330 A HN 0.217 nan 8.150 nan 0.000 0.449 331 I N -1.329 119.241 120.570 -0.000 0.000 2.286 331 I HA -0.205 3.965 4.170 0.000 0.000 0.245 331 I C 2.666 178.776 176.117 -0.011 0.000 1.104 331 I CA 1.478 62.770 61.300 -0.013 0.000 1.397 331 I CB -0.351 37.614 38.000 -0.059 0.000 1.072 331 I HN 0.388 nan 8.210 nan 0.000 0.417 332 R N 0.904 121.344 120.500 -0.100 0.000 2.105 332 R HA -0.151 4.189 4.340 0.000 0.000 0.239 332 R C 1.887 178.176 176.300 -0.019 0.000 1.135 332 R CA 1.618 57.660 56.100 -0.096 0.000 0.967 332 R CB 0.026 30.237 30.300 -0.148 0.000 0.861 332 R HN 0.223 nan 8.270 nan 0.000 0.442 333 V N 0.226 120.149 119.914 0.016 0.000 3.471 333 V HA -0.051 4.069 4.120 0.000 0.000 0.258 333 V C 1.595 177.717 176.094 0.047 0.000 1.192 333 V CA 0.385 62.698 62.300 0.022 0.000 1.116 333 V CB -0.462 31.369 31.823 0.014 0.000 0.792 333 V HN 0.234 nan 8.190 nan 0.000 0.459 334 F N 2.426 122.355 119.950 -0.035 0.000 2.045 334 F HA -0.319 4.208 4.527 0.000 0.000 0.297 334 F C 2.227 178.011 175.800 -0.026 0.000 1.114 334 F CA 2.449 60.433 58.000 -0.027 0.000 1.207 334 F CB -0.396 38.589 39.000 -0.026 0.000 0.964 334 F HN 0.249 nan 8.300 nan 0.000 0.486 335 D N 0.313 120.671 120.400 -0.069 0.000 2.106 335 D HA -0.224 4.416 4.640 0.000 0.000 0.191 335 D C 2.295 178.467 176.300 -0.214 0.000 0.997 335 D CA 1.769 55.668 54.000 -0.168 0.000 0.834 335 D CB -0.877 39.921 40.800 -0.003 0.000 0.956 335 D HN 0.346 nan 8.370 nan 0.000 0.448 336 L N 1.515 122.659 121.223 -0.133 0.000 1.990 336 L HA -0.198 4.142 4.340 0.000 0.000 0.213 336 L C 2.170 178.943 176.870 -0.161 0.000 1.072 336 L CA 1.804 56.572 54.840 -0.120 0.000 0.755 336 L CB -0.364 41.646 42.059 -0.080 0.000 0.889 336 L HN -0.149 nan 8.230 nan 0.000 0.432 337 R N 0.102 120.487 120.500 -0.191 0.000 2.081 337 R HA -0.161 4.179 4.340 0.000 0.000 0.235 337 R C 2.222 178.363 176.300 -0.265 0.000 1.131 337 R CA 1.485 57.470 56.100 -0.191 0.000 0.960 337 R CB -1.047 29.164 30.300 -0.147 0.000 0.856 337 R HN 0.380 nan 8.270 nan 0.000 0.436 338 K N 1.268 121.380 120.400 -0.479 0.000 2.015 338 K HA -0.144 4.176 4.320 0.000 0.000 0.216 338 K C 1.955 178.402 176.600 -0.254 0.000 1.052 338 K CA 2.128 58.119 56.287 -0.493 0.000 0.937 338 K CB -0.709 31.320 32.500 -0.785 0.000 0.719 338 K HN 0.114 nan 8.250 nan 0.000 0.446 339 A N 0.565 123.256 122.820 -0.216 0.000 1.892 339 A HA -0.295 4.025 4.320 0.000 0.000 0.218 339 A C 2.199 179.721 177.584 -0.103 0.000 1.188 339 A CA 2.215 54.174 52.037 -0.130 0.000 0.631 339 A CB -0.832 18.103 19.000 -0.108 0.000 0.822 339 A HN 0.627 nan 8.150 nan 0.000 0.447 340 Q N -1.118 118.616 119.800 -0.110 0.000 2.170 340 Q HA -0.153 4.187 4.340 0.000 0.000 0.203 340 Q C 1.784 177.742 176.000 -0.069 0.000 0.976 340 Q CA 1.417 57.170 55.803 -0.082 0.000 0.858 340 Q CB -0.226 28.461 28.738 -0.086 0.000 0.907 340 Q HN 0.827 nan 8.270 nan 0.000 0.433 341 N N 0.063 118.712 118.700 -0.085 0.000 2.398 341 N HA -0.045 4.695 4.740 0.000 0.000 0.188 341 N C -0.441 175.038 175.510 -0.052 0.000 1.122 341 N CA -0.205 52.808 53.050 -0.063 0.000 0.866 341 N CB 0.518 38.964 38.487 -0.068 0.000 0.970 341 N HN 0.133 nan 8.380 nan 0.000 0.462 342 D N 0.000 120.365 120.400 -0.058 0.000 6.856 342 D HA 0.000 4.640 4.640 0.000 0.000 0.175 342 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 342 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 342 D HN 0.000 nan 8.370 nan 0.000 0.683