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 1f77_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLHDKSELTD LALANAYGQY NHPFIKENIK SDEISGEKDL IFRNQGDSGN DATA SEQUENCE DLRVKFATAD LAQKFKNKNV DIYGASFYYK cEKISENISE cLYGGTTLNS DATA SEQUENCE EKLAQERVIG ANVWVDGIQK ETELIRTNKK NVTLQELDIK IRKILSDKYK DATA SEQUENCE IYYKDSEISK GLIEFDMKTP RDYSFDIYDL KGENDYEIDK IYEDNKTLKS DATA SEQUENCE DDISHIDVNL YT 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 0.000 176.253 176.300 -0.079 0.000 2.045 2 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 2 D CB 0.000 40.734 40.800 -0.111 0.000 0.688 3 L N 3.793 124.983 121.223 -0.056 0.000 2.349 3 L HA 0.387 4.689 4.340 -0.064 0.000 0.275 3 L C 1.069 177.955 176.870 0.026 0.000 1.115 3 L CA -0.668 54.196 54.840 0.041 0.000 0.820 3 L CB 0.756 42.849 42.059 0.056 0.000 1.135 3 L HN 0.401 nan 8.230 nan 0.000 0.445 4 H N 1.486 120.617 119.070 0.102 0.000 2.679 4 H HA 0.061 4.590 4.556 -0.044 0.000 0.369 4 H C -0.719 174.704 175.328 0.158 0.000 1.178 4 H CA 0.072 56.190 56.048 0.116 0.000 1.419 4 H CB 1.362 31.207 29.762 0.138 0.000 1.458 4 H HN 0.557 nan 8.280 nan 0.000 0.605 5 D N 1.258 121.760 120.400 0.170 0.000 2.163 5 D HA 0.014 4.615 4.640 -0.064 0.000 0.248 5 D C 0.954 177.215 176.300 -0.065 0.000 1.035 5 D CA -0.484 53.549 54.000 0.055 0.000 0.872 5 D CB 1.630 42.430 40.800 0.001 0.000 1.183 5 D HN 0.507 nan 8.370 nan 0.000 0.445 6 K N 1.155 121.299 120.400 -0.427 0.000 2.211 6 K HA -0.156 4.126 4.320 -0.064 0.000 0.204 6 K C 1.647 178.118 176.600 -0.215 0.000 1.047 6 K CA 1.455 57.349 56.287 -0.655 0.000 0.935 6 K CB 0.063 31.964 32.500 -0.998 0.000 0.728 6 K HN 0.393 nan 8.250 nan 0.000 0.452 7 S N 0.113 115.738 115.700 -0.125 0.000 2.507 7 S HA -0.109 4.322 4.470 -0.064 0.000 0.235 7 S C 1.255 175.848 174.600 -0.010 0.000 0.988 7 S CA 0.937 59.108 58.200 -0.050 0.000 0.944 7 S CB -0.125 63.056 63.200 -0.033 0.000 0.762 7 S HN 0.405 nan 8.310 nan 0.000 0.526 8 E N 0.643 120.849 120.200 0.010 0.000 2.358 8 E HA 0.174 4.485 4.350 -0.064 0.000 0.195 8 E C -0.045 176.585 176.600 0.049 0.000 1.010 8 E CA 0.168 56.597 56.400 0.048 0.000 0.856 8 E CB -0.083 29.678 29.700 0.102 0.000 0.795 8 E HN 0.579 nan 8.360 nan 0.000 0.504 9 L N 1.786 123.037 121.223 0.046 0.000 2.307 9 L HA 0.217 4.519 4.340 -0.064 0.000 0.282 9 L C 0.865 177.759 176.870 0.039 0.000 1.051 9 L CA -0.828 54.046 54.840 0.057 0.000 0.804 9 L CB 1.083 43.204 42.059 0.104 0.000 1.197 9 L HN 0.004 nan 8.230 nan 0.000 0.431 10 T N -2.695 111.878 114.554 0.031 0.000 2.754 10 T HA 0.077 4.388 4.350 -0.064 0.000 0.286 10 T C 0.658 175.373 174.700 0.026 0.000 0.997 10 T CA -0.608 61.505 62.100 0.022 0.000 0.982 10 T CB 0.967 69.843 68.868 0.013 0.000 1.027 10 T HN 0.511 nan 8.240 nan 0.000 0.529 11 D N -0.218 120.194 120.400 0.019 0.000 2.178 11 D HA -0.034 4.567 4.640 -0.064 0.000 0.202 11 D C 1.905 178.212 176.300 0.012 0.000 0.974 11 D CA 0.588 54.599 54.000 0.019 0.000 0.841 11 D CB -0.434 40.373 40.800 0.012 0.000 0.953 11 D HN 0.419 nan 8.370 nan 0.000 0.478 12 L N 0.944 122.169 121.223 0.003 0.000 2.017 12 L HA -0.093 4.208 4.340 -0.064 0.000 0.208 12 L C 2.084 178.951 176.870 -0.006 0.000 1.073 12 L CA 1.893 56.729 54.840 -0.007 0.000 0.745 12 L CB -0.846 41.203 42.059 -0.016 0.000 0.894 12 L HN -0.008 nan 8.230 nan 0.000 0.432 13 A N -0.625 122.195 122.820 0.001 0.000 1.883 13 A HA -0.208 4.074 4.320 -0.064 0.000 0.217 13 A C 2.187 179.770 177.584 -0.002 0.000 1.186 13 A CA 2.153 54.188 52.037 -0.003 0.000 0.624 13 A CB -0.971 18.041 19.000 0.019 0.000 0.822 13 A HN 0.452 nan 8.150 nan 0.000 0.444 14 L N -0.509 120.737 121.223 0.039 0.000 2.017 14 L HA -0.108 4.193 4.340 -0.064 0.000 0.208 14 L C 3.010 179.895 176.870 0.025 0.000 1.073 14 L CA 1.959 56.844 54.840 0.074 0.000 0.745 14 L CB -0.967 41.163 42.059 0.119 0.000 0.894 14 L HN 0.400 nan 8.230 nan 0.000 0.432 15 A N -0.583 122.246 122.820 0.015 0.000 1.902 15 A HA -0.225 4.056 4.320 -0.064 0.000 0.217 15 A C 2.149 179.759 177.584 0.043 0.000 1.181 15 A CA 1.931 53.982 52.037 0.024 0.000 0.623 15 A CB -0.639 18.364 19.000 0.007 0.000 0.818 15 A HN 0.497 nan 8.150 nan 0.000 0.443 16 N N 0.361 119.059 118.700 -0.004 0.000 2.120 16 N HA -0.086 4.615 4.740 -0.064 0.000 0.188 16 N C 1.892 177.345 175.510 -0.096 0.000 1.024 16 N CA 1.588 54.624 53.050 -0.024 0.000 0.852 16 N CB -0.599 37.865 38.487 -0.038 0.000 1.003 16 N HN 0.471 nan 8.380 nan 0.000 0.424 17 A N 0.241 122.952 122.820 -0.183 0.000 1.873 17 A HA -0.173 4.109 4.320 -0.064 0.000 0.215 17 A C 2.180 179.585 177.584 -0.298 0.000 1.186 17 A CA 1.109 52.921 52.037 -0.376 0.000 0.616 17 A CB -1.076 17.455 19.000 -0.782 0.000 0.823 17 A HN 0.402 nan 8.150 nan 0.000 0.442 18 Y N 0.880 121.016 120.300 -0.273 0.000 2.128 18 Y HA -0.137 4.373 4.550 -0.066 0.000 0.284 18 Y C 2.466 178.351 175.900 -0.025 0.000 1.154 18 Y CA 1.720 59.793 58.100 -0.047 0.000 1.149 18 Y CB -0.797 37.621 38.460 -0.069 0.000 0.976 18 Y HN 0.240 nan 8.280 nan 0.000 0.505 19 G N -0.090 108.784 108.800 0.122 0.000 2.491 19 G HA2 -0.377 3.544 3.960 -0.064 0.000 0.218 19 G HA3 -0.377 3.544 3.960 -0.064 0.000 0.218 19 G C 1.451 176.354 174.900 0.005 0.000 1.180 19 G CA 1.194 46.379 45.100 0.143 0.000 0.774 19 G HN 0.649 nan 8.290 nan 0.000 0.562 20 Q N -1.195 118.524 119.800 -0.134 0.000 2.311 20 Q HA 0.038 4.340 4.340 -0.064 0.000 0.203 20 Q C 1.863 177.659 176.000 -0.341 0.000 0.954 20 Q CA 0.875 56.540 55.803 -0.230 0.000 0.885 20 Q CB -0.360 28.189 28.738 -0.316 0.000 0.963 20 Q HN 0.627 nan 8.270 nan 0.000 0.471 21 Y N 0.225 120.453 120.300 -0.119 0.000 2.490 21 Y HA 0.188 4.694 4.550 -0.073 0.000 0.281 21 Y C 1.516 177.296 175.900 -0.201 0.000 1.174 21 Y CA -0.067 57.971 58.100 -0.102 0.000 1.295 21 Y CB 0.482 38.927 38.460 -0.025 0.000 1.062 21 Y HN 0.254 nan 8.280 nan 0.000 0.522 22 N N -0.984 117.543 118.700 -0.287 0.000 2.273 22 N HA 0.030 4.731 4.740 -0.064 0.000 0.192 22 N C -0.530 174.607 175.510 -0.623 0.000 1.132 22 N CA 0.493 53.223 53.050 -0.533 0.000 0.887 22 N CB 0.357 38.283 38.487 -0.935 0.000 1.048 22 N HN 0.414 nan 8.380 nan 0.000 0.490 23 H N 0.611 119.645 119.070 -0.061 0.000 2.379 23 H HA 0.255 4.772 4.556 -0.065 0.000 0.229 23 H C -2.306 172.991 175.328 -0.052 0.000 1.423 23 H CA -1.275 54.750 56.048 -0.039 0.000 1.375 23 H CB 0.855 30.613 29.762 -0.006 0.000 1.592 23 H HN 0.105 nan 8.280 nan 0.000 0.507 24 P HA -0.070 nan 4.420 nan 0.000 0.271 24 P C -0.336 176.879 177.300 -0.142 0.000 1.218 24 P CA -0.210 62.838 63.100 -0.087 0.000 0.780 24 P CB 1.132 32.747 31.700 -0.142 0.000 0.901 25 F N 3.772 123.567 119.950 -0.259 0.000 2.444 25 F HA 0.395 4.883 4.527 -0.064 0.000 0.360 25 F C -0.143 175.419 175.800 -0.396 0.000 1.106 25 F CA -0.399 57.437 58.000 -0.273 0.000 1.170 25 F CB 0.036 38.887 39.000 -0.248 0.000 1.113 25 F HN 0.118 nan 8.300 nan 0.000 0.521 26 I N 7.178 127.180 120.570 -0.946 0.000 2.466 26 I HA 0.399 4.530 4.170 -0.064 0.000 0.289 26 I C -0.725 174.936 176.117 -0.759 0.000 1.026 26 I CA -0.847 59.974 61.300 -0.799 0.000 1.078 26 I CB 1.712 39.303 38.000 -0.683 0.000 1.249 26 I HN 0.414 nan 8.210 nan 0.000 0.429 27 K N 4.850 124.930 120.400 -0.534 0.000 2.501 27 K HA 0.516 4.797 4.320 -0.064 0.000 0.252 27 K C -1.384 175.096 176.600 -0.201 0.000 0.934 27 K CA -0.745 55.313 56.287 -0.380 0.000 0.797 27 K CB 3.228 35.505 32.500 -0.372 0.000 1.270 27 K HN 0.538 nan 8.250 nan 0.000 0.431 28 E N 1.242 121.359 120.200 -0.137 0.000 2.210 28 E HA 0.190 4.501 4.350 -0.064 0.000 0.266 28 E C -0.784 175.794 176.600 -0.037 0.000 0.883 28 E CA -0.300 56.059 56.400 -0.068 0.000 0.761 28 E CB 0.994 30.663 29.700 -0.052 0.000 1.156 28 E HN 0.630 nan 8.360 nan 0.000 0.412 29 N N 3.524 122.221 118.700 -0.005 0.000 2.648 29 N HA -0.192 4.509 4.740 -0.064 0.000 0.265 29 N C -0.897 174.639 175.510 0.044 0.000 1.100 29 N CA 0.415 53.481 53.050 0.026 0.000 0.715 29 N CB -0.880 37.620 38.487 0.022 0.000 0.881 29 N HN 0.474 nan 8.380 nan 0.000 0.548 30 I N -2.271 118.341 120.570 0.071 0.000 3.002 30 I HA 0.660 4.792 4.170 -0.064 0.000 0.310 30 I C -0.670 175.615 176.117 0.282 0.000 1.087 30 I CA -1.033 60.352 61.300 0.141 0.000 1.017 30 I CB 2.173 40.226 38.000 0.088 0.000 1.226 30 I HN 0.090 nan 8.210 nan 0.000 0.443 31 K N 1.933 122.535 120.400 0.336 0.000 2.469 31 K HA 0.631 4.913 4.320 -0.064 0.000 0.254 31 K C -1.550 175.105 176.600 0.093 0.000 0.939 31 K CA -0.473 55.981 56.287 0.279 0.000 0.812 31 K CB 2.230 34.810 32.500 0.133 0.000 1.301 31 K HN 0.821 nan 8.250 nan 0.000 0.433 32 S N 1.931 117.521 115.700 -0.183 0.000 2.614 32 S HA 0.271 4.703 4.470 -0.064 0.000 0.288 32 S C -1.307 173.141 174.600 -0.253 0.000 1.137 32 S CA -0.578 57.307 58.200 -0.525 0.000 0.992 32 S CB 1.445 63.774 63.200 -1.451 0.000 1.026 32 S HN 0.734 nan 8.310 nan 0.000 0.486 33 D N 3.047 123.340 120.400 -0.178 0.000 2.788 33 D HA 0.227 4.828 4.640 -0.064 0.000 0.289 33 D C -0.341 175.897 176.300 -0.102 0.000 1.340 33 D CA -0.011 53.928 54.000 -0.102 0.000 0.831 33 D CB 0.295 41.058 40.800 -0.061 0.000 1.103 33 D HN 0.621 nan 8.370 nan 0.000 0.476 34 E N 1.308 121.421 120.200 -0.145 0.000 2.325 34 E HA 0.198 4.510 4.350 -0.064 0.000 0.248 34 E C -0.679 175.866 176.600 -0.092 0.000 0.912 34 E CA -0.604 55.730 56.400 -0.110 0.000 0.782 34 E CB 0.650 30.278 29.700 -0.120 0.000 1.264 34 E HN 0.108 nan 8.360 nan 0.000 0.417 35 I N 2.440 122.981 120.570 -0.049 0.000 2.472 35 I HA 0.202 4.334 4.170 -0.064 0.000 0.290 35 I C 0.255 176.367 176.117 -0.009 0.000 1.016 35 I CA -0.159 61.132 61.300 -0.015 0.000 1.348 35 I CB 1.458 39.456 38.000 -0.005 0.000 1.417 35 I HN 0.371 nan 8.210 nan 0.000 0.521 36 S N 3.552 119.257 115.700 0.009 0.000 2.672 36 S HA 0.595 5.026 4.470 -0.064 0.000 0.291 36 S C 0.264 174.877 174.600 0.021 0.000 1.145 36 S CA 0.163 58.365 58.200 0.005 0.000 1.013 36 S CB 1.198 64.393 63.200 -0.008 0.000 1.017 36 S HN 1.110 nan 8.310 nan 0.000 0.487 37 G N 3.937 112.748 108.800 0.018 0.000 2.246 37 G HA2 -0.188 3.734 3.960 -0.064 0.000 0.273 37 G HA3 -0.188 3.734 3.960 -0.064 0.000 0.273 37 G C 0.383 175.308 174.900 0.042 0.000 1.055 37 G CA 0.531 45.647 45.100 0.026 0.000 0.851 37 G HN 1.008 nan 8.290 nan 0.000 0.500 38 E N -1.978 118.244 120.200 0.037 0.000 3.812 38 E HA -0.323 3.989 4.350 -0.064 0.000 0.321 38 E C 1.521 178.163 176.600 0.071 0.000 0.674 38 E CA 2.264 58.689 56.400 0.043 0.000 1.113 38 E CB -1.340 28.384 29.700 0.040 0.000 1.602 38 E HN 1.180 nan 8.360 nan 0.000 0.440 39 K N -0.534 119.929 120.400 0.105 0.000 2.603 39 K HA 0.253 4.534 4.320 -0.064 0.000 0.202 39 K C -0.461 176.305 176.600 0.276 0.000 1.279 39 K CA -0.331 56.063 56.287 0.179 0.000 1.056 39 K CB 0.941 33.548 32.500 0.179 0.000 1.062 39 K HN -0.170 nan 8.250 nan 0.000 0.606 40 D N 1.583 122.097 120.400 0.190 0.000 2.350 40 D HA 0.405 5.007 4.640 -0.064 0.000 0.245 40 D C -0.797 175.605 176.300 0.170 0.000 1.036 40 D CA -0.378 53.731 54.000 0.182 0.000 0.848 40 D CB 2.088 42.926 40.800 0.064 0.000 1.307 40 D HN 0.056 nan 8.370 nan 0.000 0.469 41 L N 2.011 123.370 121.223 0.227 0.000 2.317 41 L HA 0.463 4.764 4.340 -0.064 0.000 0.281 41 L C -0.457 176.422 176.870 0.015 0.000 1.024 41 L CA -0.861 54.047 54.840 0.114 0.000 0.810 41 L CB 1.461 43.672 42.059 0.252 0.000 1.240 41 L HN 0.158 nan 8.230 nan 0.000 0.427 42 I N 3.087 123.565 120.570 -0.154 0.000 2.378 42 I HA 0.291 4.422 4.170 -0.064 0.000 0.291 42 I C -0.721 175.242 176.117 -0.256 0.000 0.992 42 I CA -0.242 60.995 61.300 -0.105 0.000 1.154 42 I CB 1.332 39.285 38.000 -0.077 0.000 1.315 42 I HN 0.344 nan 8.210 nan 0.000 0.448 43 F N 5.204 125.136 119.950 -0.030 0.000 2.359 43 F HA 0.440 4.927 4.527 -0.066 0.000 0.369 43 F C 0.879 176.667 175.800 -0.020 0.000 1.084 43 F CA -0.730 57.264 58.000 -0.011 0.000 1.096 43 F CB 0.660 39.660 39.000 0.000 0.000 1.335 43 F HN 0.246 nan 8.300 nan 0.000 0.457 44 R N 3.156 123.709 120.500 0.089 0.000 2.522 44 R HA 0.071 4.372 4.340 -0.064 0.000 0.284 44 R C 0.503 176.846 176.300 0.072 0.000 1.032 44 R CA 0.032 56.166 56.100 0.056 0.000 1.049 44 R CB 0.111 30.422 30.300 0.020 0.000 0.956 44 R HN 0.652 nan 8.270 nan 0.000 0.422 45 N N 1.584 120.316 118.700 0.054 0.000 2.713 45 N HA -0.233 4.469 4.740 -0.064 0.000 0.251 45 N C -0.305 175.246 175.510 0.069 0.000 1.117 45 N CA 1.243 54.323 53.050 0.051 0.000 0.770 45 N CB -0.680 37.831 38.487 0.040 0.000 1.137 45 N HN 0.709 nan 8.380 nan 0.000 0.566 46 Q N -0.318 119.540 119.800 0.096 0.000 2.175 46 Q HA 0.311 4.613 4.340 -0.064 0.000 0.225 46 Q C 1.102 177.185 176.000 0.139 0.000 0.837 46 Q CA 0.097 55.968 55.803 0.113 0.000 1.032 46 Q CB 0.932 29.760 28.738 0.151 0.000 1.137 46 Q HN 0.365 nan 8.270 nan 0.000 0.483 47 G N -0.205 108.650 108.800 0.092 0.000 2.552 47 G HA2 0.196 4.118 3.960 -0.064 0.000 0.318 47 G HA3 0.196 4.118 3.960 -0.064 0.000 0.318 47 G C -0.516 174.482 174.900 0.164 0.000 1.240 47 G CA -0.596 44.552 45.100 0.080 0.000 1.002 47 G HN 0.028 nan 8.290 nan 0.000 0.493 48 D N 0.081 120.616 120.400 0.225 0.000 2.525 48 D HA 0.137 4.739 4.640 -0.064 0.000 0.235 48 D C 0.733 177.104 176.300 0.119 0.000 1.137 48 D CA 0.942 55.053 54.000 0.185 0.000 0.868 48 D CB 0.829 41.760 40.800 0.217 0.000 1.180 48 D HN 0.339 nan 8.370 nan 0.000 0.465 49 S N 1.119 116.863 115.700 0.072 0.000 3.682 49 S HA -0.147 4.284 4.470 -0.064 0.000 0.354 49 S C 1.266 175.890 174.600 0.040 0.000 1.034 49 S CA 0.792 59.017 58.200 0.042 0.000 1.084 49 S CB -1.485 61.731 63.200 0.027 0.000 0.903 49 S HN 0.985 nan 8.310 nan 0.000 0.470 50 G N 0.164 108.991 108.800 0.045 0.000 2.186 50 G HA2 -0.378 3.544 3.960 -0.064 0.000 0.266 50 G HA3 -0.378 3.544 3.960 -0.064 0.000 0.266 50 G C 0.066 174.990 174.900 0.040 0.000 0.982 50 G CA 0.476 45.599 45.100 0.039 0.000 0.670 50 G HN 0.667 nan 8.290 nan 0.000 0.533 51 N N 1.125 119.857 118.700 0.053 0.000 2.399 51 N HA 0.260 4.962 4.740 -0.064 0.000 0.250 51 N C 0.013 175.537 175.510 0.024 0.000 1.272 51 N CA -0.061 53.019 53.050 0.049 0.000 0.928 51 N CB 0.453 39.001 38.487 0.101 0.000 1.158 51 N HN 0.237 nan 8.380 nan 0.000 0.463 52 D N 0.703 121.105 120.400 0.003 0.000 2.304 52 D HA 0.204 4.805 4.640 -0.064 0.000 0.247 52 D C -0.137 176.118 176.300 -0.075 0.000 1.089 52 D CA -0.173 53.821 54.000 -0.010 0.000 0.910 52 D CB 1.383 42.175 40.800 -0.013 0.000 1.199 52 D HN 0.180 nan 8.370 nan 0.000 0.426 53 L N 1.597 122.789 121.223 -0.051 0.000 2.329 53 L HA 0.384 4.686 4.340 -0.064 0.000 0.279 53 L C -0.490 176.341 176.870 -0.066 0.000 1.014 53 L CA -0.481 54.261 54.840 -0.163 0.000 0.814 53 L CB 1.326 43.269 42.059 -0.194 0.000 1.257 53 L HN 0.270 nan 8.230 nan 0.000 0.424 54 R N 4.455 124.830 120.500 -0.209 0.000 2.409 54 R HA 0.654 4.955 4.340 -0.064 0.000 0.313 54 R C -1.927 174.229 176.300 -0.240 0.000 0.953 54 R CA -0.592 55.416 56.100 -0.153 0.000 0.849 54 R CB 1.520 31.699 30.300 -0.203 0.000 1.171 54 R HN 0.556 nan 8.270 nan 0.000 0.458 55 V N 5.317 125.170 119.914 -0.101 0.000 2.394 55 V HA 0.328 4.409 4.120 -0.064 0.000 0.282 55 V C -0.310 175.590 176.094 -0.323 0.000 1.031 55 V CA -0.660 61.485 62.300 -0.258 0.000 0.881 55 V CB 1.583 33.339 31.823 -0.111 0.000 0.982 55 V HN 0.701 nan 8.190 nan 0.000 0.451 56 K N 5.101 125.225 120.400 -0.461 0.000 2.213 56 K HA 0.660 4.941 4.320 -0.064 0.000 0.270 56 K C -1.204 175.218 176.600 -0.296 0.000 1.002 56 K CA -0.177 55.951 56.287 -0.264 0.000 0.868 56 K CB 1.446 33.801 32.500 -0.243 0.000 1.093 56 K HN 0.417 nan 8.250 nan 0.000 0.454 57 F N 0.060 120.109 119.950 0.165 0.000 2.541 57 F HA 0.360 4.849 4.527 -0.063 0.000 0.331 57 F C 1.322 177.226 175.800 0.173 0.000 1.057 57 F CA -0.820 57.289 58.000 0.181 0.000 0.975 57 F CB 1.426 40.524 39.000 0.163 0.000 1.246 57 F HN 0.592 nan 8.300 nan 0.000 0.484 58 A N 0.037 123.066 122.820 0.348 0.000 1.969 58 A HA 0.086 4.368 4.320 -0.064 0.000 0.218 58 A C 0.840 178.537 177.584 0.187 0.000 1.169 58 A CA 1.756 53.924 52.037 0.218 0.000 0.635 58 A CB -0.785 18.316 19.000 0.167 0.000 0.810 58 A HN 0.739 nan 8.150 nan 0.000 0.445 59 T N -6.290 108.388 114.554 0.207 0.000 2.896 59 T HA 0.645 4.957 4.350 -0.064 0.000 0.297 59 T C 0.760 175.530 174.700 0.118 0.000 1.108 59 T CA -0.045 62.136 62.100 0.135 0.000 1.004 59 T CB 1.532 70.455 68.868 0.092 0.000 1.159 59 T HN 0.562 nan 8.240 nan 0.000 0.499 60 A N 0.770 123.634 122.820 0.074 0.000 1.972 60 A HA -0.008 4.273 4.320 -0.064 0.000 0.219 60 A C 1.760 179.341 177.584 -0.005 0.000 1.169 60 A CA 1.861 53.924 52.037 0.043 0.000 0.635 60 A CB -1.159 17.859 19.000 0.030 0.000 0.810 60 A HN 0.892 nan 8.150 nan 0.000 0.446 61 D N -0.089 120.306 120.400 -0.007 0.000 2.149 61 D HA -0.116 4.485 4.640 -0.064 0.000 0.198 61 D C 1.843 178.083 176.300 -0.099 0.000 0.990 61 D CA 0.978 54.952 54.000 -0.044 0.000 0.839 61 D CB -0.212 40.574 40.800 -0.024 0.000 0.948 61 D HN 0.456 nan 8.370 nan 0.000 0.460 62 L N 0.185 121.359 121.223 -0.082 0.000 2.027 62 L HA -0.100 4.201 4.340 -0.064 0.000 0.206 62 L C 2.443 179.024 176.870 -0.481 0.000 1.074 62 L CA 1.095 55.828 54.840 -0.179 0.000 0.745 62 L CB -0.394 41.665 42.059 0.000 0.000 0.898 62 L HN 0.001 nan 8.230 nan 0.000 0.433 63 A N -0.811 121.744 122.820 -0.441 0.000 1.908 63 A HA -0.229 4.052 4.320 -0.064 0.000 0.218 63 A C 2.238 179.702 177.584 -0.200 0.000 1.181 63 A CA 1.390 53.184 52.037 -0.404 0.000 0.627 63 A CB -0.405 18.602 19.000 0.013 0.000 0.818 63 A HN 0.407 nan 8.150 nan 0.000 0.445 64 Q N -0.448 119.264 119.800 -0.146 0.000 2.167 64 Q HA -0.162 4.140 4.340 -0.064 0.000 0.202 64 Q C 2.058 177.957 176.000 -0.169 0.000 0.970 64 Q CA 1.643 57.377 55.803 -0.115 0.000 0.855 64 Q CB -0.323 28.363 28.738 -0.087 0.000 0.911 64 Q HN 0.830 nan 8.270 nan 0.000 0.438 65 K N -0.080 120.157 120.400 -0.272 0.000 2.209 65 K HA -0.106 4.175 4.320 -0.064 0.000 0.204 65 K C 1.072 177.331 176.600 -0.570 0.000 1.048 65 K CA 0.986 57.008 56.287 -0.442 0.000 0.940 65 K CB 0.036 32.177 32.500 -0.598 0.000 0.729 65 K HN 0.087 nan 8.250 nan 0.000 0.451 66 F N 1.015 120.864 119.950 -0.169 0.000 2.695 66 F HA 0.219 4.707 4.527 -0.065 0.000 0.303 66 F C 0.454 176.230 175.800 -0.040 0.000 1.091 66 F CA -0.489 57.465 58.000 -0.077 0.000 1.300 66 F CB 0.442 39.414 39.000 -0.046 0.000 1.071 66 F HN -0.194 nan 8.300 nan 0.000 0.578 67 K N 1.749 122.169 120.400 0.034 0.000 2.447 67 K HA -0.090 4.191 4.320 -0.064 0.000 0.281 67 K C 0.566 177.167 176.600 0.002 0.000 1.031 67 K CA 0.360 56.648 56.287 0.002 0.000 1.019 67 K CB 0.066 32.545 32.500 -0.036 0.000 0.918 67 K HN 0.158 nan 8.250 nan 0.000 0.476 68 N N 2.056 120.755 118.700 -0.001 0.000 2.800 68 N HA -0.148 4.553 4.740 -0.064 0.000 0.250 68 N C -1.500 174.035 175.510 0.042 0.000 1.078 68 N CA 1.127 54.180 53.050 0.006 0.000 0.804 68 N CB -0.332 38.149 38.487 -0.010 0.000 1.135 68 N HN 0.545 nan 8.380 nan 0.000 0.565 69 K N 0.509 120.965 120.400 0.093 0.000 2.156 69 K HA 0.367 4.649 4.320 -0.064 0.000 0.250 69 K C -0.145 176.555 176.600 0.166 0.000 0.955 69 K CA -0.650 55.710 56.287 0.122 0.000 0.855 69 K CB 0.618 33.212 32.500 0.156 0.000 1.101 69 K HN 0.134 nan 8.250 nan 0.000 0.434 70 N N 1.744 120.527 118.700 0.139 0.000 2.411 70 N HA 0.131 4.832 4.740 -0.064 0.000 0.259 70 N C -0.048 175.559 175.510 0.161 0.000 1.103 70 N CA -0.089 53.044 53.050 0.137 0.000 0.954 70 N CB 0.913 39.456 38.487 0.092 0.000 1.085 70 N HN 0.336 nan 8.380 nan 0.000 0.485 71 V N -0.620 119.397 119.914 0.172 0.000 3.126 71 V HA 0.627 4.708 4.120 -0.064 0.000 0.314 71 V C -0.683 175.437 176.094 0.044 0.000 1.138 71 V CA -0.985 61.394 62.300 0.132 0.000 1.034 71 V CB 2.649 34.563 31.823 0.151 0.000 1.075 71 V HN 0.294 nan 8.190 nan 0.000 0.442 72 D N 1.915 122.320 120.400 0.007 0.000 2.350 72 D HA 0.633 5.235 4.640 -0.064 0.000 0.245 72 D C -0.835 175.430 176.300 -0.059 0.000 1.036 72 D CA -0.115 53.869 54.000 -0.026 0.000 0.848 72 D CB 2.215 43.019 40.800 0.006 0.000 1.307 72 D HN 0.452 nan 8.370 nan 0.000 0.469 73 I N 1.536 122.050 120.570 -0.092 0.000 2.530 73 I HA 0.364 4.496 4.170 -0.064 0.000 0.297 73 I C -0.839 175.257 176.117 -0.034 0.000 1.011 73 I CA -0.751 60.503 61.300 -0.077 0.000 1.107 73 I CB 1.255 39.206 38.000 -0.081 0.000 1.285 73 I HN 0.412 nan 8.210 nan 0.000 0.436 74 Y N 3.920 124.163 120.300 -0.095 0.000 2.301 74 Y HA 0.588 5.098 4.550 -0.067 0.000 0.334 74 Y C -0.196 175.643 175.900 -0.103 0.000 1.158 74 Y CA -0.322 57.720 58.100 -0.097 0.000 1.266 74 Y CB 1.342 39.740 38.460 -0.103 0.000 1.153 74 Y HN 0.761 nan 8.280 nan 0.000 0.453 75 G N 1.756 110.595 108.800 0.065 0.000 2.548 75 G HA2 0.594 4.515 3.960 -0.064 0.000 0.301 75 G HA3 0.594 4.515 3.960 -0.064 0.000 0.301 75 G C -1.791 173.102 174.900 -0.012 0.000 1.349 75 G CA -0.412 44.696 45.100 0.014 0.000 0.792 75 G HN 0.725 nan 8.290 nan 0.000 0.481 76 A N 0.119 122.920 122.820 -0.032 0.000 2.320 76 A HA 0.717 4.998 4.320 -0.064 0.000 0.287 76 A C 0.698 178.296 177.584 0.023 0.000 1.181 76 A CA 0.462 52.489 52.037 -0.016 0.000 0.831 76 A CB 0.193 19.167 19.000 -0.042 0.000 1.102 76 A HN 1.921 nan 8.150 nan 0.000 0.513 77 S N 1.344 117.023 115.700 -0.035 0.000 2.681 77 S HA 0.935 5.366 4.470 -0.064 0.000 0.299 77 S C -0.424 174.129 174.600 -0.079 0.000 1.113 77 S CA -0.516 57.555 58.200 -0.216 0.000 1.013 77 S CB 1.094 64.044 63.200 -0.416 0.000 1.076 77 S HN 1.495 nan 8.310 nan 0.000 0.534 78 F N -2.286 117.456 119.950 -0.346 0.000 2.741 78 F HA 0.663 5.160 4.527 -0.050 0.000 0.313 78 F C -0.832 174.725 175.800 -0.405 0.000 1.153 78 F CA -1.262 56.600 58.000 -0.229 0.000 0.931 78 F CB 0.469 39.453 39.000 -0.026 0.000 1.335 78 F HN 0.483 nan 8.300 nan 0.000 0.460 79 Y N -0.571 119.863 120.300 0.222 0.000 2.664 79 Y HA 0.241 4.753 4.550 -0.063 0.000 0.278 79 Y C 0.346 176.400 175.900 0.258 0.000 1.130 79 Y CA 0.128 58.292 58.100 0.107 0.000 1.260 79 Y CB -0.172 38.329 38.460 0.068 0.000 1.369 79 Y HN 0.607 nan 8.280 nan 0.000 0.499 80 Y N 3.792 124.321 120.300 0.381 0.000 2.729 80 Y HA 0.051 4.560 4.550 -0.069 0.000 0.331 80 Y C 0.801 176.825 175.900 0.206 0.000 1.208 80 Y CA -0.407 57.836 58.100 0.238 0.000 1.521 80 Y CB 0.160 38.737 38.460 0.195 0.000 1.233 80 Y HN 0.153 nan 8.280 nan 0.000 0.539 81 K N 1.772 121.859 120.400 -0.521 0.000 3.547 81 K HA -0.272 4.009 4.320 -0.064 0.000 0.309 81 K C -0.076 176.432 176.600 -0.153 0.000 1.324 81 K CA 1.016 56.932 56.287 -0.618 0.000 0.988 81 K CB -2.052 29.666 32.500 -1.302 0.000 1.261 81 K HN 0.634 nan 8.250 nan 0.000 0.444 82 c N 2.951 121.596 118.600 0.076 0.000 2.383 82 c HA 0.334 4.865 4.570 -0.064 0.000 0.350 82 c C 0.589 174.639 174.090 -0.068 0.000 1.173 82 c CA -0.425 55.906 56.329 0.004 0.000 1.645 82 c CB -0.884 41.485 42.510 -0.235 0.000 2.221 82 c HN 0.215 nan 8.230 nan 0.000 0.528 83 E N 3.366 123.515 120.200 -0.084 0.000 2.266 83 E HA 0.228 4.540 4.350 -0.064 0.000 0.277 83 E C -0.225 176.337 176.600 -0.064 0.000 1.018 83 E CA -0.287 56.066 56.400 -0.079 0.000 0.840 83 E CB 0.720 30.363 29.700 -0.095 0.000 1.082 83 E HN 0.586 nan 8.360 nan 0.000 0.395 84 K N 2.437 122.809 120.400 -0.047 0.000 2.365 84 K HA -0.243 4.039 4.320 -0.064 0.000 0.242 84 K C 0.279 176.855 176.600 -0.040 0.000 1.078 84 K CA 0.409 56.675 56.287 -0.035 0.000 1.143 84 K CB -0.066 32.417 32.500 -0.028 0.000 0.735 84 K HN 0.580 nan 8.250 nan 0.000 0.494 85 I N 0.812 121.359 120.570 -0.039 0.000 2.729 85 I HA -0.115 4.017 4.170 -0.064 0.000 0.256 85 I C 0.873 176.974 176.117 -0.027 0.000 1.115 85 I CA 0.648 61.924 61.300 -0.040 0.000 1.446 85 I CB 0.323 38.294 38.000 -0.048 0.000 1.176 85 I HN 0.765 nan 8.210 nan 0.000 0.446 86 S N -0.623 115.064 115.700 -0.021 0.000 2.655 86 S HA 0.368 4.799 4.470 -0.064 0.000 0.266 86 S C -1.040 173.553 174.600 -0.010 0.000 1.149 86 S CA -0.946 57.245 58.200 -0.014 0.000 0.818 86 S CB 2.053 65.245 63.200 -0.012 0.000 1.130 86 S HN 0.067 nan 8.310 nan 0.000 0.476 87 E N 0.999 121.195 120.200 -0.007 0.000 2.149 87 E HA 0.548 4.860 4.350 -0.064 0.000 0.255 87 E C -1.089 175.509 176.600 -0.002 0.000 0.888 87 E CA -0.343 56.054 56.400 -0.004 0.000 0.742 87 E CB 0.713 30.410 29.700 -0.005 0.000 1.164 87 E HN 0.669 nan 8.360 nan 0.000 0.422 88 N N 3.374 122.074 118.700 0.001 0.000 2.516 88 N HA 0.100 4.802 4.740 -0.064 0.000 0.268 88 N C 0.597 176.114 175.510 0.012 0.000 1.096 88 N CA -0.752 52.300 53.050 0.003 0.000 0.954 88 N CB 0.808 39.298 38.487 0.006 0.000 1.676 88 N HN 0.045 nan 8.380 nan 0.000 0.490 89 I N 0.846 121.427 120.570 0.018 0.000 2.946 89 I HA -0.446 3.685 4.170 -0.064 0.000 0.220 89 I C 0.911 177.078 176.117 0.083 0.000 0.832 89 I CA 2.616 63.946 61.300 0.051 0.000 1.198 89 I CB -2.701 35.334 38.000 0.059 0.000 0.936 89 I HN 1.318 nan 8.210 nan 0.000 0.370 90 S N 0.380 116.112 115.700 0.052 0.000 3.080 90 S HA -0.173 4.259 4.470 -0.064 0.000 0.790 90 S C -0.359 174.185 174.600 -0.094 0.000 0.736 90 S CA 0.612 58.794 58.200 -0.029 0.000 1.493 90 S CB -1.509 61.664 63.200 -0.044 0.000 1.047 90 S HN 0.742 nan 8.310 nan 0.000 0.709 91 E N 2.547 122.574 120.200 -0.288 0.000 2.199 91 E HA 0.708 5.019 4.350 -0.064 0.000 0.269 91 E C -0.285 175.859 176.600 -0.761 0.000 0.899 91 E CA -0.770 55.217 56.400 -0.688 0.000 0.772 91 E CB 1.608 30.849 29.700 -0.765 0.000 1.155 91 E HN 0.825 nan 8.360 nan 0.000 0.408 92 c N 2.842 120.785 118.600 -1.096 0.000 2.822 92 c HA 0.851 5.383 4.570 -0.064 0.000 0.341 92 c C -1.317 172.055 174.090 -1.196 0.000 1.301 92 c CA -0.632 54.992 56.329 -1.175 0.000 1.706 92 c CB 0.900 42.541 42.510 -1.448 0.000 2.178 92 c HN 0.780 nan 8.230 nan 0.000 0.481 93 L N -0.507 120.209 121.223 -0.845 0.000 2.731 93 L HA 0.588 4.889 4.340 -0.064 0.000 0.256 93 L C -1.999 174.625 176.870 -0.410 0.000 0.947 93 L CA -0.579 53.983 54.840 -0.464 0.000 0.914 93 L CB 0.467 42.297 42.059 -0.381 0.000 1.470 93 L HN 0.662 nan 8.230 nan 0.000 0.421 94 Y N 2.064 122.349 120.300 -0.025 0.000 2.342 94 Y HA 0.708 5.237 4.550 -0.035 0.000 0.334 94 Y C 1.496 177.311 175.900 -0.141 0.000 1.067 94 Y CA 0.777 58.832 58.100 -0.076 0.000 1.128 94 Y CB 1.649 40.154 38.460 0.074 0.000 1.200 94 Y HN 1.187 nan 8.280 nan 0.000 0.464 95 G N 1.921 110.606 108.800 -0.192 0.000 2.660 95 G HA2 -0.207 3.714 3.960 -0.064 0.000 0.321 95 G HA3 -0.207 3.714 3.960 -0.064 0.000 0.321 95 G C 1.142 175.955 174.900 -0.144 0.000 1.246 95 G CA 0.528 45.530 45.100 -0.164 0.000 1.000 95 G HN 1.911 nan 8.290 nan 0.000 0.550 96 G N -1.779 106.989 108.800 -0.053 0.000 2.258 96 G HA2 0.034 3.956 3.960 -0.064 0.000 0.274 96 G HA3 0.034 3.956 3.960 -0.064 0.000 0.274 96 G C 0.396 175.250 174.900 -0.077 0.000 1.021 96 G CA 1.712 46.776 45.100 -0.060 0.000 0.798 96 G HN 1.869 nan 8.290 nan 0.000 0.507 97 T N 0.707 115.190 114.554 -0.120 0.000 2.797 97 T HA 0.711 5.023 4.350 -0.064 0.000 0.279 97 T C 0.313 174.798 174.700 -0.358 0.000 0.991 97 T CA 0.282 62.218 62.100 -0.274 0.000 0.979 97 T CB 2.020 70.650 68.868 -0.396 0.000 0.943 97 T HN 0.839 nan 8.240 nan 0.000 0.444 98 T N 0.379 114.818 114.554 -0.191 0.000 2.865 98 T HA 0.683 4.994 4.350 -0.064 0.000 0.294 98 T C -0.496 174.295 174.700 0.151 0.000 1.119 98 T CA -1.064 61.058 62.100 0.038 0.000 1.007 98 T CB 0.821 69.720 68.868 0.051 0.000 1.225 98 T HN 0.380 nan 8.240 nan 0.000 0.515 99 L N 2.695 124.075 121.223 0.263 0.000 2.360 99 L HA 0.310 4.612 4.340 -0.064 0.000 0.276 99 L C 2.016 178.960 176.870 0.123 0.000 1.121 99 L CA -0.626 54.346 54.840 0.220 0.000 0.845 99 L CB 0.532 42.702 42.059 0.185 0.000 1.143 99 L HN 0.840 nan 8.230 nan 0.000 0.452 100 N N 1.523 120.286 118.700 0.105 0.000 2.364 100 N HA -0.171 4.530 4.740 -0.064 0.000 0.183 100 N C 1.520 177.064 175.510 0.056 0.000 1.022 100 N CA 1.409 54.500 53.050 0.068 0.000 0.883 100 N CB 0.368 38.892 38.487 0.062 0.000 0.965 100 N HN 0.772 nan 8.380 nan 0.000 0.438 101 S N -0.611 115.125 115.700 0.060 0.000 2.527 101 S HA 0.052 4.483 4.470 -0.064 0.000 0.222 101 S C 0.333 174.957 174.600 0.041 0.000 0.985 101 S CA -0.036 58.191 58.200 0.045 0.000 0.921 101 S CB -0.082 63.143 63.200 0.042 0.000 0.772 101 S HN 0.260 nan 8.310 nan 0.000 0.529 102 E N 2.106 122.335 120.200 0.048 0.000 1.986 102 E HA 0.334 4.645 4.350 -0.064 0.000 0.264 102 E C -0.568 176.053 176.600 0.034 0.000 1.023 102 E CA -0.344 56.081 56.400 0.042 0.000 0.834 102 E CB 0.504 30.234 29.700 0.051 0.000 1.111 102 E HN 0.234 nan 8.360 nan 0.000 0.417 103 K N 2.008 122.425 120.400 0.027 0.000 2.400 103 K HA 0.560 4.841 4.320 -0.064 0.000 0.246 103 K C -0.259 176.352 176.600 0.019 0.000 0.995 103 K CA -0.901 55.400 56.287 0.022 0.000 0.840 103 K CB 1.999 34.511 32.500 0.020 0.000 1.293 103 K HN 0.261 nan 8.250 nan 0.000 0.445 104 L N 0.697 121.929 121.223 0.016 0.000 2.334 104 L HA 0.414 4.715 4.340 -0.064 0.000 0.272 104 L C 1.338 178.216 176.870 0.013 0.000 1.020 104 L CA -0.592 54.257 54.840 0.015 0.000 0.812 104 L CB 1.613 43.680 42.059 0.014 0.000 1.264 104 L HN 0.799 nan 8.230 nan 0.000 0.439 105 A N 1.110 123.937 122.820 0.012 0.000 1.898 105 A HA -0.010 4.271 4.320 -0.064 0.000 0.216 105 A C 0.841 178.431 177.584 0.010 0.000 1.181 105 A CA 1.107 53.151 52.037 0.011 0.000 0.620 105 A CB -0.059 18.947 19.000 0.010 0.000 0.819 105 A HN 0.692 nan 8.150 nan 0.000 0.442 106 Q N -0.386 119.421 119.800 0.011 0.000 2.301 106 Q HA 0.440 4.741 4.340 -0.064 0.000 0.267 106 Q C -0.902 175.105 176.000 0.010 0.000 1.035 106 Q CA -0.664 55.145 55.803 0.010 0.000 0.856 106 Q CB 1.393 30.137 28.738 0.010 0.000 1.337 106 Q HN 0.452 nan 8.270 nan 0.000 0.450 107 E N 1.193 121.399 120.200 0.010 0.000 2.414 107 E HA -0.012 4.300 4.350 -0.064 0.000 0.263 107 E C -0.577 176.030 176.600 0.011 0.000 1.000 107 E CA -0.008 56.397 56.400 0.009 0.000 0.914 107 E CB 0.480 30.185 29.700 0.008 0.000 0.948 107 E HN 0.208 nan 8.360 nan 0.000 0.444 108 R N 3.671 124.177 120.500 0.011 0.000 2.202 108 R HA 0.284 4.586 4.340 -0.064 0.000 0.334 108 R C -1.645 174.665 176.300 0.017 0.000 1.036 108 R CA -0.540 55.570 56.100 0.016 0.000 0.878 108 R CB 0.468 30.778 30.300 0.017 0.000 1.067 108 R HN 0.307 nan 8.270 nan 0.000 0.457 109 V N 7.019 126.946 119.914 0.021 0.000 2.407 109 V HA 0.432 4.513 4.120 -0.064 0.000 0.278 109 V C 0.347 176.461 176.094 0.034 0.000 1.037 109 V CA -0.526 61.787 62.300 0.023 0.000 0.900 109 V CB 1.218 33.051 31.823 0.018 0.000 0.983 109 V HN 0.673 nan 8.190 nan 0.000 0.459 110 I N 3.709 124.302 120.570 0.039 0.000 2.436 110 I HA 0.575 4.707 4.170 -0.064 0.000 0.289 110 I C 0.695 176.842 176.117 0.050 0.000 1.010 110 I CA -0.426 60.909 61.300 0.058 0.000 1.098 110 I CB 1.986 40.032 38.000 0.076 0.000 1.266 110 I HN 0.703 nan 8.210 nan 0.000 0.434 111 G N 4.068 112.903 108.800 0.059 0.000 2.400 111 G HA2 0.691 4.612 3.960 -0.064 0.000 0.301 111 G HA3 0.691 4.612 3.960 -0.064 0.000 0.301 111 G C -0.846 174.085 174.900 0.051 0.000 1.154 111 G CA -0.409 44.715 45.100 0.041 0.000 0.852 111 G HN 0.743 nan 8.290 nan 0.000 0.511 112 A N 2.474 125.302 122.820 0.014 0.000 2.332 112 A HA 0.618 4.900 4.320 -0.064 0.000 0.300 112 A C -0.243 177.326 177.584 -0.024 0.000 1.153 112 A CA -0.878 51.159 52.037 -0.000 0.000 0.764 112 A CB 0.985 19.961 19.000 -0.039 0.000 1.174 112 A HN 0.570 nan 8.150 nan 0.000 0.467 113 N N 1.205 119.904 118.700 -0.002 0.000 2.472 113 N HA 0.468 5.169 4.740 -0.064 0.000 0.277 113 N C -0.600 174.826 175.510 -0.140 0.000 1.081 113 N CA -0.014 52.976 53.050 -0.100 0.000 0.973 113 N CB 1.887 40.356 38.487 -0.030 0.000 1.105 113 N HN 0.347 nan 8.380 nan 0.000 0.470 114 V N 1.906 121.611 119.914 -0.350 0.000 2.715 114 V HA 0.555 4.636 4.120 -0.064 0.000 0.310 114 V C -0.968 174.777 176.094 -0.581 0.000 1.054 114 V CA -0.716 61.400 62.300 -0.307 0.000 0.928 114 V CB 1.428 33.134 31.823 -0.194 0.000 1.007 114 V HN 0.597 nan 8.190 nan 0.000 0.437 115 W N 1.845 123.020 121.300 -0.208 0.000 3.097 115 W HA 0.727 5.348 4.660 -0.066 0.000 0.335 115 W C -1.143 175.176 176.519 -0.334 0.000 1.114 115 W CA -0.731 56.483 57.345 -0.218 0.000 1.231 115 W CB 1.830 31.175 29.460 -0.192 0.000 1.388 115 W HN 0.272 nan 8.180 nan 0.000 0.485 116 V N 3.387 123.254 119.914 -0.080 0.000 2.378 116 V HA 0.253 4.334 4.120 -0.064 0.000 0.288 116 V C -0.226 175.807 176.094 -0.101 0.000 1.016 116 V CA -0.931 61.260 62.300 -0.180 0.000 0.840 116 V CB 1.375 33.108 31.823 -0.150 0.000 0.994 116 V HN 0.732 nan 8.190 nan 0.000 0.431 117 D N 4.365 124.651 120.400 -0.190 0.000 2.708 117 D HA -0.200 4.401 4.640 -0.064 0.000 0.236 117 D C 1.359 177.665 176.300 0.010 0.000 1.146 117 D CA 1.643 55.618 54.000 -0.042 0.000 0.662 117 D CB -1.032 39.792 40.800 0.039 0.000 1.059 117 D HN 1.412 nan 8.370 nan 0.000 0.428 118 G N -1.127 107.658 108.800 -0.025 0.000 2.184 118 G HA2 -0.319 3.602 3.960 -0.064 0.000 0.264 118 G HA3 -0.319 3.602 3.960 -0.064 0.000 0.264 118 G C 0.314 175.352 174.900 0.230 0.000 0.975 118 G CA 0.384 45.511 45.100 0.044 0.000 0.642 118 G HN 0.484 nan 8.290 nan 0.000 0.536 119 I N 1.286 121.982 120.570 0.211 0.000 2.331 119 I HA 0.327 4.458 4.170 -0.064 0.000 0.292 119 I C 0.739 176.963 176.117 0.178 0.000 0.998 119 I CA -0.866 60.556 61.300 0.204 0.000 1.267 119 I CB 1.229 39.278 38.000 0.082 0.000 1.386 119 I HN 0.294 nan 8.210 nan 0.000 0.476 120 Q N 5.640 125.468 119.800 0.046 0.000 2.313 120 Q HA 0.163 4.464 4.340 -0.064 0.000 0.266 120 Q C -0.582 175.210 176.000 -0.346 0.000 0.989 120 Q CA -0.144 55.316 55.803 -0.571 0.000 0.890 120 Q CB 0.980 29.051 28.738 -1.113 0.000 1.200 120 Q HN 0.400 nan 8.270 nan 0.000 0.396 121 K N 2.129 122.310 120.400 -0.365 0.000 2.354 121 K HA 0.237 4.518 4.320 -0.064 0.000 0.238 121 K C -0.676 175.811 176.600 -0.189 0.000 1.068 121 K CA -0.797 55.387 56.287 -0.172 0.000 0.925 121 K CB 0.515 32.998 32.500 -0.028 0.000 1.286 121 K HN 0.713 nan 8.250 nan 0.000 0.500 122 E N 1.208 121.354 120.200 -0.090 0.000 2.502 122 E HA -0.030 4.281 4.350 -0.064 0.000 0.261 122 E C -0.751 175.790 176.600 -0.098 0.000 0.974 122 E CA 0.456 56.805 56.400 -0.086 0.000 0.936 122 E CB 0.486 30.159 29.700 -0.046 0.000 0.926 122 E HN 0.243 nan 8.360 nan 0.000 0.459 123 T N 4.984 119.473 114.554 -0.109 0.000 2.884 123 T HA 0.108 4.420 4.350 -0.064 0.000 0.298 123 T C -0.257 174.413 174.700 -0.050 0.000 0.998 123 T CA -0.476 61.566 62.100 -0.096 0.000 1.124 123 T CB 0.778 69.592 68.868 -0.090 0.000 0.931 123 T HN 0.369 nan 8.240 nan 0.000 0.531 124 E N 2.154 122.335 120.200 -0.033 0.000 2.232 124 E HA 0.569 4.880 4.350 -0.064 0.000 0.265 124 E C -0.442 176.155 176.600 -0.006 0.000 1.001 124 E CA -0.665 55.728 56.400 -0.011 0.000 0.870 124 E CB 1.783 31.486 29.700 0.006 0.000 1.175 124 E HN 0.452 nan 8.360 nan 0.000 0.407 125 L N 1.995 123.218 121.223 0.001 0.000 2.381 125 L HA 0.606 4.907 4.340 -0.064 0.000 0.268 125 L C 0.016 176.894 176.870 0.013 0.000 0.997 125 L CA -0.887 53.958 54.840 0.008 0.000 0.818 125 L CB 1.551 43.613 42.059 0.005 0.000 1.310 125 L HN 0.477 nan 8.230 nan 0.000 0.416 126 I N -0.168 120.414 120.570 0.019 0.000 2.934 126 I HA 0.821 4.953 4.170 -0.064 0.000 0.306 126 I C -1.095 175.030 176.117 0.015 0.000 1.110 126 I CA -0.842 60.469 61.300 0.018 0.000 1.019 126 I CB 2.557 40.574 38.000 0.028 0.000 1.227 126 I HN 0.672 nan 8.210 nan 0.000 0.434 127 R N 1.233 121.733 120.500 0.000 0.000 2.766 127 R HA 0.834 5.136 4.340 -0.064 0.000 0.270 127 R C -1.203 175.082 176.300 -0.026 0.000 1.035 127 R CA -1.003 55.095 56.100 -0.003 0.000 0.911 127 R CB 1.755 32.057 30.300 0.004 0.000 1.243 127 R HN 0.758 nan 8.270 nan 0.000 0.460 128 T N -0.108 114.434 114.554 -0.019 0.000 2.957 128 T HA 0.191 4.502 4.350 -0.064 0.000 0.336 128 T C -1.154 173.540 174.700 -0.010 0.000 1.462 128 T CA -0.768 61.314 62.100 -0.030 0.000 1.073 128 T CB 1.192 70.025 68.868 -0.059 0.000 1.319 128 T HN 0.816 nan 8.240 nan 0.000 0.485 129 N N 2.388 121.085 118.700 -0.003 0.000 2.214 129 N HA 0.158 4.859 4.740 -0.064 0.000 0.214 129 N C -0.262 175.252 175.510 0.007 0.000 1.132 129 N CA -0.421 52.632 53.050 0.005 0.000 0.856 129 N CB 0.177 38.669 38.487 0.009 0.000 1.020 129 N HN 0.492 nan 8.380 nan 0.000 0.509 130 K N 0.798 121.199 120.400 0.001 0.000 2.172 130 K HA 0.155 4.437 4.320 -0.064 0.000 0.276 130 K C 0.819 177.424 176.600 0.009 0.000 1.013 130 K CA -0.486 55.805 56.287 0.006 0.000 0.913 130 K CB 2.288 34.786 32.500 -0.003 0.000 1.055 130 K HN -0.049 nan 8.250 nan 0.000 0.461 131 K N 1.681 122.092 120.400 0.019 0.000 2.097 131 K HA -0.066 4.215 4.320 -0.064 0.000 0.205 131 K C -0.119 176.493 176.600 0.021 0.000 1.050 131 K CA 1.152 57.452 56.287 0.021 0.000 0.938 131 K CB 0.274 32.790 32.500 0.026 0.000 0.718 131 K HN 0.482 nan 8.250 nan 0.000 0.442 132 N N 0.698 119.412 118.700 0.024 0.000 2.399 132 N HA 0.147 4.849 4.740 -0.064 0.000 0.284 132 N C -1.704 173.810 175.510 0.007 0.000 1.025 132 N CA -0.337 52.726 53.050 0.023 0.000 0.885 132 N CB 2.343 40.858 38.487 0.046 0.000 1.339 132 N HN -0.121 nan 8.380 nan 0.000 0.487 133 V N 1.729 121.629 119.914 -0.023 0.000 2.628 133 V HA 0.514 4.596 4.120 -0.064 0.000 0.306 133 V C 0.326 176.368 176.094 -0.086 0.000 1.045 133 V CA -0.480 61.784 62.300 -0.061 0.000 0.905 133 V CB 1.868 33.639 31.823 -0.087 0.000 0.997 133 V HN 0.816 nan 8.190 nan 0.000 0.436 134 T N 3.752 118.246 114.554 -0.101 0.000 2.918 134 T HA 0.185 4.496 4.350 -0.064 0.000 0.302 134 T C 0.961 175.550 174.700 -0.187 0.000 1.045 134 T CA 0.044 62.077 62.100 -0.112 0.000 1.114 134 T CB 1.132 69.947 68.868 -0.088 0.000 0.965 134 T HN 0.678 nan 8.240 nan 0.000 0.540 135 L N 1.369 122.467 121.223 -0.208 0.000 2.141 135 L HA -0.001 4.301 4.340 -0.064 0.000 0.209 135 L C 2.781 179.502 176.870 -0.250 0.000 1.094 135 L CA 1.727 56.386 54.840 -0.302 0.000 0.763 135 L CB -1.163 40.718 42.059 -0.297 0.000 0.908 135 L HN 0.985 nan 8.230 nan 0.000 0.437 136 Q N -0.336 119.321 119.800 -0.238 0.000 2.030 136 Q HA -0.310 3.991 4.340 -0.064 0.000 0.204 136 Q C 2.208 177.981 176.000 -0.378 0.000 0.986 136 Q CA 2.331 57.815 55.803 -0.532 0.000 0.843 136 Q CB -0.259 28.057 28.738 -0.702 0.000 0.904 136 Q HN 0.722 nan 8.270 nan 0.000 0.420 137 E N -0.008 120.014 120.200 -0.296 0.000 2.049 137 E HA -0.235 4.076 4.350 -0.064 0.000 0.198 137 E C 2.127 178.534 176.600 -0.321 0.000 1.007 137 E CA 1.571 57.728 56.400 -0.405 0.000 0.809 137 E CB -0.228 29.094 29.700 -0.630 0.000 0.749 137 E HN 0.458 nan 8.360 nan 0.000 0.450 138 L N 0.726 121.811 121.223 -0.230 0.000 2.012 138 L HA -0.211 4.090 4.340 -0.064 0.000 0.210 138 L C 2.586 179.526 176.870 0.116 0.000 1.073 138 L CA 1.567 56.381 54.840 -0.044 0.000 0.748 138 L CB -0.672 41.382 42.059 -0.008 0.000 0.891 138 L HN 0.268 nan 8.230 nan 0.000 0.431 139 D N 0.641 121.062 120.400 0.035 0.000 2.123 139 D HA -0.198 4.403 4.640 -0.064 0.000 0.196 139 D C 2.148 178.477 176.300 0.049 0.000 0.992 139 D CA 1.441 55.526 54.000 0.140 0.000 0.833 139 D CB -0.018 40.693 40.800 -0.148 0.000 0.954 139 D HN 0.276 nan 8.370 nan 0.000 0.455 140 I N 0.054 120.654 120.570 0.051 0.000 2.179 140 I HA -0.232 3.899 4.170 -0.064 0.000 0.242 140 I C 2.428 178.620 176.117 0.124 0.000 1.088 140 I CA 1.050 62.465 61.300 0.191 0.000 1.357 140 I CB -0.240 37.900 38.000 0.234 0.000 1.051 140 I HN -0.008 nan 8.210 nan 0.000 0.409 141 K N 0.385 120.823 120.400 0.063 0.000 2.209 141 K HA -0.144 4.137 4.320 -0.064 0.000 0.204 141 K C 1.983 178.612 176.600 0.049 0.000 1.048 141 K CA 1.112 57.430 56.287 0.051 0.000 0.940 141 K CB 0.032 32.531 32.500 -0.003 0.000 0.729 141 K HN 0.262 nan 8.250 nan 0.000 0.451 142 I N 0.871 121.476 120.570 0.058 0.000 2.333 142 I HA -0.157 3.975 4.170 -0.064 0.000 0.246 142 I C 2.110 178.224 176.117 -0.006 0.000 1.106 142 I CA 1.235 62.554 61.300 0.031 0.000 1.411 142 I CB -0.762 37.259 38.000 0.035 0.000 1.082 142 I HN 0.140 nan 8.210 nan 0.000 0.420 143 R N 0.789 121.255 120.500 -0.056 0.000 2.115 143 R HA -0.196 4.105 4.340 -0.064 0.000 0.230 143 R C 2.171 178.466 176.300 -0.007 0.000 1.111 143 R CA 1.082 57.109 56.100 -0.122 0.000 0.976 143 R CB -0.289 29.745 30.300 -0.443 0.000 0.870 143 R HN 0.172 nan 8.270 nan 0.000 0.445 144 K N 1.783 122.205 120.400 0.036 0.000 2.032 144 K HA -0.119 4.162 4.320 -0.064 0.000 0.209 144 K C 1.750 178.369 176.600 0.033 0.000 1.048 144 K CA 1.548 57.858 56.287 0.038 0.000 0.927 144 K CB -0.367 32.160 32.500 0.045 0.000 0.712 144 K HN 0.121 nan 8.250 nan 0.000 0.441 145 I N 0.450 121.041 120.570 0.035 0.000 2.252 145 I HA -0.236 3.895 4.170 -0.064 0.000 0.245 145 I C 2.116 178.275 176.117 0.069 0.000 1.102 145 I CA 1.041 62.364 61.300 0.038 0.000 1.385 145 I CB -0.204 37.818 38.000 0.037 0.000 1.064 145 I HN 0.120 nan 8.210 nan 0.000 0.414 146 L N -0.320 120.956 121.223 0.088 0.000 2.131 146 L HA -0.201 4.101 4.340 -0.064 0.000 0.210 146 L C 2.687 179.648 176.870 0.151 0.000 1.092 146 L CA 1.158 56.100 54.840 0.170 0.000 0.759 146 L CB -0.609 41.475 42.059 0.040 0.000 0.903 146 L HN 0.258 nan 8.230 nan 0.000 0.435 147 S N -0.245 115.517 115.700 0.103 0.000 2.371 147 S HA -0.168 4.264 4.470 -0.064 0.000 0.224 147 S C 1.599 176.332 174.600 0.221 0.000 1.029 147 S CA 1.384 59.691 58.200 0.178 0.000 0.978 147 S CB -0.079 63.210 63.200 0.149 0.000 0.833 147 S HN 0.386 nan 8.310 nan 0.000 0.466 148 D N 0.940 121.414 120.400 0.124 0.000 2.097 148 D HA -0.017 4.584 4.640 -0.064 0.000 0.197 148 D C 2.065 178.357 176.300 -0.013 0.000 0.984 148 D CA 1.055 55.107 54.000 0.087 0.000 0.826 148 D CB -0.212 40.610 40.800 0.037 0.000 0.973 148 D HN 0.383 nan 8.370 nan 0.000 0.460 149 K N -0.792 119.531 120.400 -0.129 0.000 2.137 149 K HA -0.025 4.256 4.320 -0.064 0.000 0.202 149 K C 1.031 177.256 176.600 -0.625 0.000 1.052 149 K CA 0.627 56.653 56.287 -0.436 0.000 0.961 149 K CB 0.232 32.324 32.500 -0.680 0.000 0.741 149 K HN 0.239 nan 8.250 nan 0.000 0.452 150 Y N 0.029 120.351 120.300 0.037 0.000 2.500 150 Y HA 0.209 4.720 4.550 -0.064 0.000 0.246 150 Y C -0.340 175.613 175.900 0.088 0.000 1.146 150 Y CA -0.508 57.614 58.100 0.037 0.000 1.230 150 Y CB 0.643 39.109 38.460 0.010 0.000 1.214 150 Y HN -0.145 nan 8.280 nan 0.000 0.526 151 K N 0.983 121.533 120.400 0.250 0.000 3.156 151 K HA -0.242 4.040 4.320 -0.064 0.000 0.266 151 K C 0.860 177.687 176.600 0.379 0.000 0.966 151 K CA 0.902 57.450 56.287 0.436 0.000 0.719 151 K CB -2.040 30.623 32.500 0.271 0.000 1.333 151 K HN 0.684 nan 8.250 nan 0.000 0.468 152 I N -4.010 116.671 120.570 0.186 0.000 2.657 152 I HA -0.249 3.883 4.170 -0.064 0.000 0.261 152 I C 1.279 177.366 176.117 -0.051 0.000 1.212 152 I CA 1.207 62.510 61.300 0.005 0.000 1.453 152 I CB -0.265 37.536 38.000 -0.331 0.000 1.092 152 I HN 0.246 nan 8.210 nan 0.000 0.452 153 Y N -0.692 119.808 120.300 0.333 0.000 2.555 153 Y HA 0.325 4.835 4.550 -0.067 0.000 0.259 153 Y C -0.177 175.755 175.900 0.053 0.000 1.179 153 Y CA -0.860 57.385 58.100 0.242 0.000 1.230 153 Y CB 0.287 38.903 38.460 0.260 0.000 1.146 153 Y HN 0.018 nan 8.280 nan 0.000 0.526 154 Y N 1.165 121.617 120.300 0.253 0.000 2.341 154 Y HA 0.139 4.652 4.550 -0.062 0.000 0.340 154 Y C 1.490 177.450 175.900 0.101 0.000 0.997 154 Y CA -0.876 57.300 58.100 0.127 0.000 1.149 154 Y CB 1.091 39.599 38.460 0.080 0.000 1.171 154 Y HN -0.013 nan 8.280 nan 0.000 0.494 155 K N 2.005 122.517 120.400 0.187 0.000 2.113 155 K HA -0.236 4.045 4.320 -0.064 0.000 0.208 155 K C 0.952 177.615 176.600 0.105 0.000 1.047 155 K CA 2.239 58.594 56.287 0.113 0.000 0.928 155 K CB 0.042 32.588 32.500 0.077 0.000 0.716 155 K HN 0.859 nan 8.250 nan 0.000 0.446 156 D N 0.614 121.096 120.400 0.138 0.000 2.269 156 D HA -0.106 4.496 4.640 -0.064 0.000 0.208 156 D C 1.017 177.365 176.300 0.079 0.000 0.963 156 D CA 0.587 54.642 54.000 0.093 0.000 0.864 156 D CB -0.331 40.517 40.800 0.078 0.000 0.936 156 D HN 0.255 nan 8.370 nan 0.000 0.505 157 S N 0.853 116.627 115.700 0.123 0.000 2.596 157 S HA 0.025 4.456 4.470 -0.064 0.000 0.260 157 S C 1.139 175.788 174.600 0.082 0.000 1.336 157 S CA -0.351 57.909 58.200 0.101 0.000 0.993 157 S CB 1.328 64.624 63.200 0.160 0.000 0.923 157 S HN 0.368 nan 8.310 nan 0.000 0.567 158 E N -0.198 120.049 120.200 0.080 0.000 2.442 158 E HA 0.087 4.398 4.350 -0.064 0.000 0.195 158 E C 0.032 176.682 176.600 0.084 0.000 1.030 158 E CA -0.150 56.292 56.400 0.070 0.000 0.869 158 E CB -0.149 29.589 29.700 0.063 0.000 0.857 158 E HN 0.515 nan 8.360 nan 0.000 0.505 159 I N 3.161 123.800 120.570 0.114 0.000 2.533 159 I HA -0.048 4.083 4.170 -0.064 0.000 0.284 159 I C 1.016 177.208 176.117 0.126 0.000 1.109 159 I CA 0.216 61.601 61.300 0.143 0.000 1.412 159 I CB 0.932 39.040 38.000 0.180 0.000 1.396 159 I HN 0.197 nan 8.210 nan 0.000 0.543 160 S N 5.275 121.054 115.700 0.131 0.000 2.559 160 S HA 0.311 4.742 4.470 -0.064 0.000 0.226 160 S C 0.453 175.134 174.600 0.136 0.000 1.030 160 S CA -0.326 57.877 58.200 0.004 0.000 0.956 160 S CB 0.675 63.878 63.200 0.005 0.000 0.900 160 S HN 0.642 nan 8.310 nan 0.000 0.510 161 K N -0.229 120.416 120.400 0.408 0.000 2.532 161 K HA 0.686 4.967 4.320 -0.064 0.000 0.265 161 K C -1.150 175.713 176.600 0.438 0.000 0.948 161 K CA -0.637 55.950 56.287 0.499 0.000 0.842 161 K CB 2.215 34.879 32.500 0.274 0.000 1.392 161 K HN 0.230 nan 8.250 nan 0.000 0.436 162 G N 1.084 110.040 108.800 0.259 0.000 2.733 162 G HA2 0.536 4.458 3.960 -0.064 0.000 0.297 162 G HA3 0.536 4.458 3.960 -0.064 0.000 0.297 162 G C -2.423 172.515 174.900 0.063 0.000 1.452 162 G CA -0.570 44.590 45.100 0.100 0.000 0.940 162 G HN 0.334 nan 8.290 nan 0.000 0.547 163 L N 1.786 123.062 121.223 0.087 0.000 2.410 163 L HA 0.803 5.105 4.340 -0.064 0.000 0.270 163 L C -0.949 175.946 176.870 0.041 0.000 0.983 163 L CA -0.794 54.096 54.840 0.084 0.000 0.822 163 L CB 1.662 43.790 42.059 0.116 0.000 1.285 163 L HN 0.489 nan 8.230 nan 0.000 0.409 164 I N 4.027 124.636 120.570 0.065 0.000 2.378 164 I HA 0.484 4.615 4.170 -0.064 0.000 0.291 164 I C -0.539 175.585 176.117 0.011 0.000 0.992 164 I CA -0.467 60.833 61.300 -0.001 0.000 1.154 164 I CB 1.873 39.903 38.000 0.049 0.000 1.315 164 I HN 0.634 nan 8.210 nan 0.000 0.448 165 E N 6.108 126.223 120.200 -0.142 0.000 2.234 165 E HA 0.487 4.799 4.350 -0.064 0.000 0.266 165 E C -1.761 174.699 176.600 -0.234 0.000 0.877 165 E CA -0.624 55.736 56.400 -0.067 0.000 0.758 165 E CB 1.470 31.156 29.700 -0.024 0.000 1.170 165 E HN 0.337 nan 8.360 nan 0.000 0.415 166 F N 3.092 123.073 119.950 0.051 0.000 2.388 166 F HA 0.335 4.822 4.527 -0.067 0.000 0.358 166 F C -0.158 175.635 175.800 -0.010 0.000 1.122 166 F CA -0.788 57.241 58.000 0.048 0.000 1.056 166 F CB 1.214 40.306 39.000 0.153 0.000 1.155 166 F HN 0.248 nan 8.300 nan 0.000 0.461 167 D N 4.435 124.811 120.400 -0.039 0.000 2.217 167 D HA 0.358 4.960 4.640 -0.064 0.000 0.243 167 D C 0.196 176.472 176.300 -0.041 0.000 1.054 167 D CA -0.322 53.599 54.000 -0.132 0.000 0.838 167 D CB 1.802 42.345 40.800 -0.428 0.000 1.162 167 D HN 0.201 nan 8.370 nan 0.000 0.472 168 M N 0.938 120.553 119.600 0.025 0.000 2.245 168 M HA 0.201 4.643 4.480 -0.064 0.000 0.292 168 M C 1.464 177.792 176.300 0.046 0.000 1.176 168 M CA -0.326 55.014 55.300 0.067 0.000 1.035 168 M CB 0.519 33.174 32.600 0.092 0.000 1.440 168 M HN 0.186 nan 8.290 nan 0.000 0.494 169 K N -0.016 120.421 120.400 0.061 0.000 2.439 169 K HA -0.013 4.268 4.320 -0.064 0.000 0.197 169 K C 0.577 177.205 176.600 0.046 0.000 1.041 169 K CA 0.654 56.977 56.287 0.061 0.000 0.970 169 K CB -0.162 32.373 32.500 0.059 0.000 0.773 169 K HN 0.836 nan 8.250 nan 0.000 0.479 170 T N -1.483 113.093 114.554 0.036 0.000 2.937 170 T HA 0.309 4.620 4.350 -0.064 0.000 0.283 170 T C -2.759 171.945 174.700 0.005 0.000 1.012 170 T CA -2.327 59.786 62.100 0.022 0.000 0.997 170 T CB 1.617 70.499 68.868 0.022 0.000 1.136 170 T HN -0.295 nan 8.240 nan 0.000 0.551 171 P HA 0.395 nan 4.420 nan 0.000 0.235 171 P C -0.669 176.594 177.300 -0.062 0.000 1.720 171 P CA -0.046 63.038 63.100 -0.026 0.000 1.003 171 P CB -0.211 31.477 31.700 -0.021 0.000 1.968 172 R N 2.000 122.449 120.500 -0.084 0.000 2.574 172 R HA 0.506 4.808 4.340 -0.064 0.000 0.288 172 R C -1.405 174.737 176.300 -0.263 0.000 1.004 172 R CA -0.388 55.601 56.100 -0.185 0.000 0.895 172 R CB 1.064 31.284 30.300 -0.133 0.000 1.191 172 R HN -0.044 nan 8.270 nan 0.000 0.444 173 D N 2.968 123.112 120.400 -0.427 0.000 2.732 173 D HA 0.302 4.904 4.640 -0.064 0.000 0.229 173 D C -1.058 174.913 176.300 -0.548 0.000 1.152 173 D CA -0.156 53.636 54.000 -0.347 0.000 0.854 173 D CB 1.822 42.531 40.800 -0.153 0.000 1.590 173 D HN 0.374 nan 8.370 nan 0.000 0.468 174 Y N 0.141 120.459 120.300 0.029 0.000 2.425 174 Y HA 0.467 4.975 4.550 -0.070 0.000 0.344 174 Y C 0.452 176.367 175.900 0.024 0.000 0.969 174 Y CA -0.710 57.362 58.100 -0.047 0.000 1.052 174 Y CB 2.191 40.588 38.460 -0.105 0.000 1.215 174 Y HN 0.262 nan 8.280 nan 0.000 0.451 175 S N 1.541 117.214 115.700 -0.046 0.000 2.595 175 S HA 0.861 5.292 4.470 -0.064 0.000 0.281 175 S C -1.518 172.907 174.600 -0.292 0.000 1.117 175 S CA -0.883 57.306 58.200 -0.018 0.000 0.873 175 S CB 1.790 64.996 63.200 0.009 0.000 1.108 175 S HN 0.420 nan 8.310 nan 0.000 0.477 176 F N 0.654 120.715 119.950 0.185 0.000 2.569 176 F HA 0.416 4.893 4.527 -0.084 0.000 0.312 176 F C -0.406 175.434 175.800 0.066 0.000 1.109 176 F CA -0.704 57.372 58.000 0.126 0.000 0.919 176 F CB 1.976 41.072 39.000 0.160 0.000 1.211 176 F HN 0.666 nan 8.300 nan 0.000 0.446 177 D N 4.192 124.739 120.400 0.245 0.000 2.347 177 D HA 0.167 4.768 4.640 -0.064 0.000 0.235 177 D C 1.153 177.502 176.300 0.081 0.000 1.149 177 D CA -0.248 53.840 54.000 0.147 0.000 0.850 177 D CB 1.058 41.963 40.800 0.175 0.000 1.061 177 D HN 0.668 nan 8.370 nan 0.000 0.487 178 I N 1.287 121.809 120.570 -0.079 0.000 2.700 178 I HA -0.162 3.970 4.170 -0.064 0.000 0.261 178 I C 0.424 176.383 176.117 -0.265 0.000 1.219 178 I CA 0.914 62.065 61.300 -0.249 0.000 1.463 178 I CB -0.363 37.314 38.000 -0.539 0.000 1.092 178 I HN 0.278 nan 8.210 nan 0.000 0.452 179 Y N 0.376 120.779 120.300 0.170 0.000 2.481 179 Y HA 0.232 4.740 4.550 -0.070 0.000 0.247 179 Y C 0.454 176.402 175.900 0.080 0.000 1.151 179 Y CA -0.691 57.514 58.100 0.175 0.000 1.238 179 Y CB 0.341 38.904 38.460 0.173 0.000 1.179 179 Y HN 0.120 nan 8.280 nan 0.000 0.524 180 D N 1.721 122.171 120.400 0.083 0.000 2.631 180 D HA 0.186 4.788 4.640 -0.064 0.000 0.227 180 D C -0.617 175.613 176.300 -0.117 0.000 1.146 180 D CA 0.103 53.973 54.000 -0.217 0.000 1.009 180 D CB -0.345 40.287 40.800 -0.281 0.000 1.057 180 D HN 0.185 nan 8.370 nan 0.000 0.509 181 L N 1.705 122.894 121.223 -0.056 0.000 2.305 181 L HA 0.326 4.627 4.340 -0.064 0.000 0.281 181 L C 2.092 178.898 176.870 -0.106 0.000 1.085 181 L CA -0.696 54.112 54.840 -0.054 0.000 0.813 181 L CB 0.820 42.874 42.059 -0.008 0.000 1.157 181 L HN 0.192 nan 8.230 nan 0.000 0.436 182 K N 3.093 123.413 120.400 -0.132 0.000 2.218 182 K HA 0.116 4.397 4.320 -0.064 0.000 0.205 182 K C 0.874 177.391 176.600 -0.138 0.000 1.046 182 K CA 1.478 57.679 56.287 -0.143 0.000 0.933 182 K CB -0.507 31.884 32.500 -0.181 0.000 0.728 182 K HN 1.021 nan 8.250 nan 0.000 0.454 183 G N -1.260 107.452 108.800 -0.146 0.000 2.494 183 G HA2 0.367 4.288 3.960 -0.064 0.000 0.308 183 G HA3 0.367 4.288 3.960 -0.064 0.000 0.308 183 G C -0.212 174.618 174.900 -0.116 0.000 1.263 183 G CA 0.329 45.349 45.100 -0.133 0.000 0.840 183 G HN 0.310 nan 8.290 nan 0.000 0.479 184 E N -0.861 119.277 120.200 -0.102 0.000 2.526 184 E HA 0.213 4.525 4.350 -0.064 0.000 0.208 184 E C -0.314 176.238 176.600 -0.080 0.000 0.997 184 E CA -0.364 55.994 56.400 -0.070 0.000 0.961 184 E CB 0.270 29.952 29.700 -0.029 0.000 1.030 184 E HN 0.184 nan 8.360 nan 0.000 0.483 185 N N 1.493 120.108 118.700 -0.141 0.000 2.361 185 N HA 0.067 4.769 4.740 -0.064 0.000 0.302 185 N C -0.150 175.203 175.510 -0.263 0.000 1.074 185 N CA -0.461 52.533 53.050 -0.093 0.000 0.850 185 N CB 1.758 40.315 38.487 0.118 0.000 1.228 185 N HN -0.025 nan 8.380 nan 0.000 0.491 186 D N 0.580 120.880 120.400 -0.167 0.000 2.133 186 D HA -0.228 4.374 4.640 -0.064 0.000 0.195 186 D C 1.688 177.619 176.300 -0.615 0.000 0.997 186 D CA 1.669 55.497 54.000 -0.287 0.000 0.840 186 D CB -0.294 40.436 40.800 -0.116 0.000 0.947 186 D HN 0.747 nan 8.370 nan 0.000 0.452 187 Y N 0.394 120.135 120.300 -0.931 0.000 2.465 187 Y HA -0.069 4.455 4.550 -0.043 0.000 0.289 187 Y C 1.777 177.499 175.900 -0.297 0.000 1.150 187 Y CA 0.939 58.444 58.100 -0.992 0.000 1.293 187 Y CB -0.145 37.917 38.460 -0.663 0.000 0.977 187 Y HN -0.155 nan 8.280 nan 0.000 0.556 188 E N 0.759 120.421 120.200 -0.897 0.000 2.110 188 E HA 0.057 4.368 4.350 -0.064 0.000 0.193 188 E C 2.270 178.625 176.600 -0.408 0.000 0.950 188 E CA 0.758 56.766 56.400 -0.654 0.000 0.840 188 E CB -0.256 28.994 29.700 -0.751 0.000 0.809 188 E HN 0.581 nan 8.360 nan 0.000 0.465 189 I N 2.184 122.541 120.570 -0.356 0.000 2.194 189 I HA -0.277 3.854 4.170 -0.064 0.000 0.246 189 I C 1.393 177.337 176.117 -0.288 0.000 1.093 189 I CA 1.363 62.508 61.300 -0.257 0.000 1.355 189 I CB -0.197 37.690 38.000 -0.188 0.000 1.046 189 I HN -0.044 nan 8.210 nan 0.000 0.413 190 D N 0.748 121.008 120.400 -0.233 0.000 2.378 190 D HA -0.086 4.515 4.640 -0.064 0.000 0.227 190 D C 1.860 177.865 176.300 -0.491 0.000 1.012 190 D CA 0.555 54.465 54.000 -0.151 0.000 0.905 190 D CB -0.143 40.853 40.800 0.326 0.000 0.895 190 D HN 0.360 nan 8.370 nan 0.000 0.532 191 K N 0.737 120.712 120.400 -0.708 0.000 2.280 191 K HA -0.073 4.209 4.320 -0.064 0.000 0.202 191 K C 2.135 178.435 176.600 -0.500 0.000 1.047 191 K CA 0.461 56.230 56.287 -0.863 0.000 0.942 191 K CB -0.146 32.028 32.500 -0.543 0.000 0.739 191 K HN 0.357 nan 8.250 nan 0.000 0.457 192 I N -2.425 117.862 120.570 -0.472 0.000 2.850 192 I HA -0.229 3.903 4.170 -0.064 0.000 0.266 192 I C 0.917 176.870 176.117 -0.273 0.000 1.257 192 I CA 1.382 62.468 61.300 -0.358 0.000 1.465 192 I CB -0.408 37.363 38.000 -0.380 0.000 1.091 192 I HN 0.091 nan 8.210 nan 0.000 0.467 193 Y N 1.790 122.064 120.300 -0.044 0.000 2.467 193 Y HA 0.126 4.656 4.550 -0.032 0.000 0.250 193 Y C 2.346 178.269 175.900 0.039 0.000 1.155 193 Y CA -0.043 58.072 58.100 0.025 0.000 1.249 193 Y CB 0.006 38.495 38.460 0.049 0.000 1.146 193 Y HN 0.285 nan 8.280 nan 0.000 0.524 194 E N 0.854 121.099 120.200 0.075 0.000 2.265 194 E HA -0.235 4.076 4.350 -0.064 0.000 0.196 194 E C 0.925 177.637 176.600 0.186 0.000 0.996 194 E CA 1.564 58.048 56.400 0.140 0.000 0.832 194 E CB -0.390 29.336 29.700 0.043 0.000 0.756 194 E HN 0.506 nan 8.360 nan 0.000 0.491 195 D N 0.938 121.428 120.400 0.150 0.000 2.350 195 D HA -0.201 4.401 4.640 -0.064 0.000 0.216 195 D C 0.318 176.741 176.300 0.205 0.000 0.968 195 D CA 0.817 54.915 54.000 0.163 0.000 0.894 195 D CB -0.587 40.281 40.800 0.114 0.000 0.909 195 D HN 0.238 nan 8.370 nan 0.000 0.520 196 N N -0.600 118.229 118.700 0.215 0.000 2.735 196 N HA -0.251 4.451 4.740 -0.064 0.000 0.248 196 N C -0.887 174.709 175.510 0.143 0.000 1.083 196 N CA 0.752 53.928 53.050 0.211 0.000 0.703 196 N CB -1.193 37.516 38.487 0.370 0.000 1.005 196 N HN 0.236 nan 8.380 nan 0.000 0.550 197 K N 0.364 120.818 120.400 0.089 0.000 2.466 197 K HA 0.078 4.360 4.320 -0.064 0.000 0.278 197 K C -0.657 175.913 176.600 -0.050 0.000 1.048 197 K CA 0.762 57.047 56.287 -0.004 0.000 1.088 197 K CB 0.150 32.594 32.500 -0.092 0.000 0.884 197 K HN 0.220 nan 8.250 nan 0.000 0.478 198 T N 5.352 119.886 114.554 -0.034 0.000 2.863 198 T HA 0.548 4.860 4.350 -0.064 0.000 0.285 198 T C -0.642 174.020 174.700 -0.063 0.000 1.009 198 T CA -0.794 61.286 62.100 -0.033 0.000 0.989 198 T CB 0.701 69.600 68.868 0.053 0.000 1.004 198 T HN 0.392 nan 8.240 nan 0.000 0.455 199 L N 1.806 122.985 121.223 -0.074 0.000 2.354 199 L HA 0.566 4.867 4.340 -0.064 0.000 0.269 199 L C 0.183 177.050 176.870 -0.005 0.000 1.005 199 L CA -1.166 53.646 54.840 -0.047 0.000 0.819 199 L CB 2.042 44.053 42.059 -0.082 0.000 1.311 199 L HN 0.439 nan 8.230 nan 0.000 0.423 200 K N 1.019 121.432 120.400 0.021 0.000 2.363 200 K HA 0.111 4.392 4.320 -0.064 0.000 0.289 200 K C 0.813 177.429 176.600 0.027 0.000 1.063 200 K CA -0.076 56.227 56.287 0.027 0.000 0.967 200 K CB 0.877 33.398 32.500 0.035 0.000 0.987 200 K HN 0.680 nan 8.250 nan 0.000 0.473 201 S N 3.555 119.266 115.700 0.019 0.000 2.381 201 S HA -0.193 4.238 4.470 -0.064 0.000 0.230 201 S C 0.912 175.532 174.600 0.034 0.000 1.052 201 S CA 1.701 59.913 58.200 0.021 0.000 1.068 201 S CB -0.145 63.062 63.200 0.012 0.000 0.918 201 S HN 0.701 nan 8.310 nan 0.000 0.448 202 D N 0.806 121.225 120.400 0.033 0.000 2.310 202 D HA -0.029 4.572 4.640 -0.064 0.000 0.212 202 D C 0.805 177.131 176.300 0.045 0.000 0.965 202 D CA 0.694 54.716 54.000 0.037 0.000 0.879 202 D CB -0.287 40.532 40.800 0.031 0.000 0.921 202 D HN 0.344 nan 8.370 nan 0.000 0.510 203 D N -0.115 120.314 120.400 0.049 0.000 2.339 203 D HA 0.103 4.705 4.640 -0.064 0.000 0.217 203 D C 0.725 177.068 176.300 0.072 0.000 1.050 203 D CA -0.077 53.957 54.000 0.057 0.000 0.856 203 D CB 0.719 41.553 40.800 0.057 0.000 0.922 203 D HN 0.261 nan 8.370 nan 0.000 0.518 204 I N 0.737 121.352 120.570 0.075 0.000 2.441 204 I HA -0.010 4.121 4.170 -0.064 0.000 0.287 204 I C 1.592 177.763 176.117 0.091 0.000 1.049 204 I CA -0.051 61.304 61.300 0.093 0.000 1.381 204 I CB 1.700 39.762 38.000 0.103 0.000 1.409 204 I HN -0.155 nan 8.210 nan 0.000 0.523 205 S N 5.595 121.346 115.700 0.084 0.000 2.339 205 S HA 0.054 4.485 4.470 -0.064 0.000 0.213 205 S C 0.299 175.022 174.600 0.204 0.000 1.033 205 S CA 0.523 58.806 58.200 0.137 0.000 0.950 205 S CB 0.157 63.461 63.200 0.173 0.000 0.893 205 S HN 0.830 nan 8.310 nan 0.000 0.492 206 H N -1.604 117.508 119.070 0.070 0.000 2.917 206 H HA 0.486 5.004 4.556 -0.063 0.000 0.299 206 H C -1.694 173.649 175.328 0.025 0.000 1.418 206 H CA -0.951 55.124 56.048 0.045 0.000 1.138 206 H CB 0.163 29.944 29.762 0.031 0.000 1.830 206 H HN 0.315 nan 8.280 nan 0.000 0.514 207 I N 1.117 121.712 120.570 0.041 0.000 2.569 207 I HA 0.239 4.370 4.170 -0.064 0.000 0.296 207 I C -0.814 175.309 176.117 0.011 0.000 1.028 207 I CA -0.614 60.604 61.300 -0.137 0.000 1.082 207 I CB 2.046 39.887 38.000 -0.265 0.000 1.264 207 I HN 0.388 nan 8.210 nan 0.000 0.429 208 D N 5.633 126.009 120.400 -0.040 0.000 2.408 208 D HA 0.395 4.996 4.640 -0.064 0.000 0.243 208 D C -0.964 175.342 176.300 0.011 0.000 1.075 208 D CA -0.170 53.879 54.000 0.081 0.000 0.832 208 D CB 2.870 43.750 40.800 0.133 0.000 1.162 208 D HN 0.036 nan 8.370 nan 0.000 0.515 209 V N 3.610 123.557 119.914 0.055 0.000 2.378 209 V HA 0.302 4.383 4.120 -0.064 0.000 0.288 209 V C -0.016 176.111 176.094 0.056 0.000 1.016 209 V CA -0.815 61.484 62.300 -0.003 0.000 0.840 209 V CB 1.523 33.302 31.823 -0.073 0.000 0.994 209 V HN 0.385 nan 8.190 nan 0.000 0.431 210 N N 5.761 124.461 118.700 0.000 0.000 2.443 210 N HA 0.606 5.307 4.740 -0.064 0.000 0.269 210 N C -1.115 174.239 175.510 -0.259 0.000 0.985 210 N CA -0.352 52.632 53.050 -0.111 0.000 0.921 210 N CB 2.474 40.923 38.487 -0.063 0.000 1.195 210 N HN 0.496 nan 8.380 nan 0.000 0.492 211 L N 2.235 123.190 121.223 -0.448 0.000 2.322 211 L HA 0.606 4.908 4.340 -0.064 0.000 0.269 211 L C -1.104 175.393 176.870 -0.623 0.000 1.012 211 L CA -0.907 53.722 54.840 -0.352 0.000 0.815 211 L CB 1.097 42.982 42.059 -0.291 0.000 1.295 211 L HN 0.385 nan 8.230 nan 0.000 0.438 212 Y N -1.170 119.144 120.300 0.024 0.000 2.534 212 Y HA 0.478 4.989 4.550 -0.065 0.000 0.345 212 Y C 0.410 176.337 175.900 0.044 0.000 1.031 212 Y CA -1.021 57.098 58.100 0.032 0.000 1.022 212 Y CB 2.131 40.610 38.460 0.032 0.000 1.292 212 Y HN 0.608 nan 8.280 nan 0.000 0.459 213 T N 0.000 114.660 114.554 0.177 0.000 3.816 213 T HA 0.000 4.311 4.350 -0.064 0.000 0.228 213 T CA 0.000 62.170 62.100 0.116 0.000 1.349 213 T CB 0.000 68.916 68.868 0.081 0.000 0.612 213 T HN 0.000 nan 8.240 nan 0.000 0.658