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 3h3u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDEILARAGI FQGVEPSAIA ALTKQLQPVD FPRGHTVFAE GEPGDRLYII DATA SEQUENCE ISGKVKIGRR APDGRENLLT IMGPSDMFGE LSIFDPGPRT SSATTITEVR DATA SEQUENCE AVSMDRDALR SWIADRPEIS EQLLRVLARR LRRTNNNLAD LIFTDVPGRV DATA SEQUENCE AKQLLQLAQR FGTQEGGALR VTHDLTQEEI AQLVGASRET VNKALADFAH DATA SEQUENCE RGWIRLEGKS VLIS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 D N 2.331 122.721 120.400 -0.017 0.000 2.144 2 D HA -0.125 4.515 4.640 0.000 0.000 0.199 2 D C 0.834 177.111 176.300 -0.038 0.000 0.984 2 D CA 1.644 55.619 54.000 -0.042 0.000 0.834 2 D CB 0.274 41.042 40.800 -0.054 0.000 0.955 2 D HN 0.802 nan 8.370 nan 0.000 0.465 3 E N 0.481 120.672 120.200 -0.016 0.000 2.051 3 E HA -0.124 4.226 4.350 0.000 0.000 0.192 3 E C 2.447 179.058 176.600 0.018 0.000 0.991 3 E CA 0.505 56.903 56.400 -0.003 0.000 0.799 3 E CB -0.069 29.634 29.700 0.004 0.000 0.748 3 E HN 0.314 nan 8.360 nan 0.000 0.449 4 I N 1.246 121.832 120.570 0.028 0.000 2.127 4 I HA -0.323 3.847 4.170 0.000 0.000 0.241 4 I C 2.508 178.670 176.117 0.074 0.000 1.075 4 I CA 1.203 62.533 61.300 0.050 0.000 1.334 4 I CB -0.356 37.675 38.000 0.053 0.000 1.040 4 I HN 0.118 nan 8.210 nan 0.000 0.405 5 L N 0.536 121.797 121.223 0.063 0.000 2.046 5 L HA -0.191 4.149 4.340 0.000 0.000 0.208 5 L C 2.728 179.692 176.870 0.156 0.000 1.077 5 L CA 1.351 56.254 54.840 0.105 0.000 0.747 5 L CB -0.691 41.394 42.059 0.044 0.000 0.896 5 L HN 0.258 nan 8.230 nan 0.000 0.432 6 A N -0.389 122.438 122.820 0.011 0.000 2.172 6 A HA -0.114 4.206 4.320 0.000 0.000 0.216 6 A C 2.222 179.907 177.584 0.169 0.000 1.154 6 A CA 0.835 52.844 52.037 -0.046 0.000 0.701 6 A CB -0.413 18.507 19.000 -0.133 0.000 0.789 6 A HN 0.331 nan 8.150 nan 0.000 0.465 7 R N -0.221 120.373 120.500 0.156 0.000 2.299 7 R HA 0.197 4.537 4.340 0.000 0.000 0.197 7 R C 0.917 177.319 176.300 0.170 0.000 0.971 7 R CA 0.351 56.535 56.100 0.140 0.000 1.030 7 R CB -0.294 30.058 30.300 0.085 0.000 0.932 7 R HN 0.472 nan 8.270 nan 0.000 0.477 8 A N 0.265 123.235 122.820 0.250 0.000 2.520 8 A HA 0.184 4.504 4.320 0.000 0.000 0.235 8 A C 1.441 179.078 177.584 0.089 0.000 1.065 8 A CA 0.488 52.614 52.037 0.149 0.000 0.764 8 A CB 0.274 19.330 19.000 0.093 0.000 1.002 8 A HN 0.367 nan 8.150 nan 0.000 0.502 9 G N 0.756 109.572 108.800 0.026 0.000 2.471 9 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 9 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 9 G C 1.202 176.099 174.900 -0.005 0.000 1.125 9 G CA 0.938 46.055 45.100 0.029 0.000 0.775 9 G HN 0.791 nan 8.290 nan 0.000 0.548 10 I N -0.578 119.910 120.570 -0.136 0.000 2.916 10 I HA 0.037 4.207 4.170 0.000 0.000 0.267 10 I C 1.047 177.056 176.117 -0.179 0.000 1.263 10 I CA 0.602 61.787 61.300 -0.192 0.000 1.471 10 I CB 0.095 37.869 38.000 -0.376 0.000 1.089 10 I HN 0.126 nan 8.210 nan 0.000 0.468 11 F N -0.099 119.940 119.950 0.148 0.000 2.678 11 F HA 0.241 4.767 4.527 -0.002 0.000 0.305 11 F C 1.188 177.058 175.800 0.118 0.000 1.090 11 F CA -0.399 57.698 58.000 0.161 0.000 1.272 11 F CB -0.549 38.517 39.000 0.110 0.000 1.060 11 F HN 0.006 nan 8.300 nan 0.000 0.576 12 Q N 0.937 120.865 119.800 0.214 0.000 2.244 12 Q HA 0.339 4.679 4.340 0.000 0.000 0.278 12 Q C 1.129 177.201 176.000 0.121 0.000 1.093 12 Q CA 0.975 56.863 55.803 0.143 0.000 0.916 12 Q CB 0.153 28.945 28.738 0.090 0.000 1.159 12 Q HN 0.626 nan 8.270 nan 0.000 0.384 13 G N 2.558 111.422 108.800 0.108 0.000 2.141 13 G HA2 -0.215 3.746 3.960 0.000 0.000 0.242 13 G HA3 -0.215 3.746 3.960 0.000 0.000 0.242 13 G C -0.265 174.688 174.900 0.089 0.000 0.982 13 G CA 0.021 45.169 45.100 0.078 0.000 0.662 13 G HN 0.556 nan 8.290 nan 0.000 0.527 14 V N 0.768 120.764 119.914 0.138 0.000 2.547 14 V HA 0.507 4.627 4.120 0.000 0.000 0.299 14 V C 0.551 176.717 176.094 0.120 0.000 1.040 14 V CA -1.329 61.063 62.300 0.153 0.000 0.913 14 V CB 1.867 33.870 31.823 0.301 0.000 0.992 14 V HN 0.261 nan 8.190 nan 0.000 0.449 15 E N 5.859 126.112 120.200 0.088 0.000 2.480 15 E HA 0.030 4.380 4.350 0.000 0.000 0.258 15 E C -1.434 175.207 176.600 0.068 0.000 0.984 15 E CA -1.559 54.879 56.400 0.063 0.000 0.930 15 E CB 0.884 30.611 29.700 0.045 0.000 0.936 15 E HN 0.402 nan 8.360 nan 0.000 0.466 16 P HA -0.214 nan 4.420 nan 0.000 0.218 16 P C 1.173 178.473 177.300 -0.000 0.000 1.146 16 P CA 1.423 64.525 63.100 0.003 0.000 0.813 16 P CB 0.251 31.950 31.700 -0.002 0.000 0.778 17 S N -0.533 115.182 115.700 0.024 0.000 2.436 17 S HA 0.077 4.547 4.470 0.000 0.000 0.228 17 S C 2.151 176.794 174.600 0.071 0.000 1.014 17 S CA 0.777 58.995 58.200 0.030 0.000 0.950 17 S CB -1.023 62.194 63.200 0.028 0.000 0.784 17 S HN 0.138 nan 8.310 nan 0.000 0.504 18 A N 1.646 124.539 122.820 0.122 0.000 1.975 18 A HA 0.318 4.638 4.320 0.000 0.000 0.215 18 A C 2.099 179.914 177.584 0.385 0.000 1.170 18 A CA 0.694 52.889 52.037 0.264 0.000 0.656 18 A CB -0.633 18.498 19.000 0.219 0.000 0.821 18 A HN 0.535 nan 8.150 nan 0.000 0.449 19 I N -0.015 120.658 120.570 0.172 0.000 2.179 19 I HA -0.283 3.887 4.170 0.000 0.000 0.242 19 I C 2.968 178.931 176.117 -0.257 0.000 1.088 19 I CA 1.172 62.370 61.300 -0.170 0.000 1.357 19 I CB -0.319 37.456 38.000 -0.376 0.000 1.051 19 I HN 0.337 nan 8.210 nan 0.000 0.409 20 A N 0.714 123.454 122.820 -0.133 0.000 1.933 20 A HA -0.164 4.156 4.320 0.000 0.000 0.218 20 A C 2.525 180.068 177.584 -0.068 0.000 1.175 20 A CA 1.789 53.760 52.037 -0.111 0.000 0.628 20 A CB -0.852 18.112 19.000 -0.060 0.000 0.814 20 A HN 0.444 nan 8.150 nan 0.000 0.444 21 A N -0.742 122.085 122.820 0.010 0.000 2.024 21 A HA -0.038 4.282 4.320 0.000 0.000 0.220 21 A C 2.164 179.736 177.584 -0.020 0.000 1.164 21 A CA 1.527 53.594 52.037 0.050 0.000 0.643 21 A CB -0.399 18.700 19.000 0.166 0.000 0.806 21 A HN 0.537 nan 8.150 nan 0.000 0.451 22 L N -1.523 119.610 121.223 -0.150 0.000 2.145 22 L HA -0.055 4.285 4.340 0.000 0.000 0.201 22 L C 2.599 179.321 176.870 -0.246 0.000 1.075 22 L CA 1.626 56.245 54.840 -0.369 0.000 0.773 22 L CB -0.536 40.997 42.059 -0.877 0.000 0.936 22 L HN 0.364 nan 8.230 nan 0.000 0.451 23 T N 0.285 114.697 114.554 -0.236 0.000 2.665 23 T HA -0.263 4.087 4.350 0.000 0.000 0.268 23 T C 1.763 176.397 174.700 -0.108 0.000 1.035 23 T CA 1.682 63.678 62.100 -0.172 0.000 1.151 23 T CB -0.147 68.602 68.868 -0.197 0.000 0.862 23 T HN 0.263 nan 8.240 nan 0.000 0.438 24 K N 0.804 121.149 120.400 -0.091 0.000 2.218 24 K HA -0.113 4.208 4.320 0.000 0.000 0.205 24 K C 2.299 178.868 176.600 -0.051 0.000 1.046 24 K CA 1.168 57.420 56.287 -0.058 0.000 0.933 24 K CB -0.106 32.368 32.500 -0.042 0.000 0.728 24 K HN 0.474 nan 8.250 nan 0.000 0.454 25 Q N 0.143 119.905 119.800 -0.063 0.000 2.444 25 Q HA 0.102 4.442 4.340 0.000 0.000 0.206 25 Q C -0.189 175.777 176.000 -0.056 0.000 0.948 25 Q CA 0.188 55.959 55.803 -0.053 0.000 0.946 25 Q CB 0.265 28.970 28.738 -0.055 0.000 1.027 25 Q HN 0.246 nan 8.270 nan 0.000 0.513 26 L N 0.890 122.077 121.223 -0.060 0.000 2.322 26 L HA 0.400 4.740 4.340 0.000 0.000 0.281 26 L C -0.360 176.492 176.870 -0.031 0.000 1.014 26 L CA -0.545 54.264 54.840 -0.051 0.000 0.815 26 L CB 1.610 43.633 42.059 -0.060 0.000 1.247 26 L HN -0.018 nan 8.230 nan 0.000 0.421 27 Q N 3.859 123.646 119.800 -0.022 0.000 2.293 27 Q HA 0.455 4.795 4.340 0.000 0.000 0.261 27 Q C -2.380 173.622 176.000 0.003 0.000 0.960 27 Q CA -1.758 54.037 55.803 -0.012 0.000 0.882 27 Q CB 2.145 30.873 28.738 -0.017 0.000 1.275 27 Q HN 0.330 nan 8.270 nan 0.000 0.445 28 P HA 0.047 nan 4.420 nan 0.000 0.269 28 P C -1.283 176.026 177.300 0.015 0.000 1.209 28 P CA -0.200 62.923 63.100 0.038 0.000 0.776 28 P CB 0.739 32.459 31.700 0.035 0.000 0.876 29 V N 2.556 122.492 119.914 0.037 0.000 2.715 29 V HA 0.272 4.392 4.120 0.000 0.000 0.310 29 V C -0.142 175.858 176.094 -0.156 0.000 1.054 29 V CA -0.558 61.679 62.300 -0.105 0.000 0.928 29 V CB 2.064 33.779 31.823 -0.179 0.000 1.007 29 V HN 0.487 nan 8.190 nan 0.000 0.437 30 D N 3.023 123.248 120.400 -0.292 0.000 2.317 30 D HA 0.417 5.057 4.640 0.000 0.000 0.234 30 D C -1.050 174.992 176.300 -0.430 0.000 1.112 30 D CA 0.143 54.013 54.000 -0.218 0.000 0.840 30 D CB 1.374 42.095 40.800 -0.133 0.000 1.078 30 D HN 0.251 nan 8.370 nan 0.000 0.486 31 F N 2.996 122.897 119.950 -0.083 0.000 2.444 31 F HA 0.325 4.851 4.527 -0.002 0.000 0.342 31 F C -1.869 173.867 175.800 -0.106 0.000 1.121 31 F CA -2.123 55.773 58.000 -0.173 0.000 0.997 31 F CB 1.578 40.502 39.000 -0.126 0.000 1.130 31 F HN 0.058 nan 8.300 nan 0.000 0.454 32 P HA 0.122 nan 4.420 nan 0.000 0.274 32 P C -0.476 176.885 177.300 0.101 0.000 1.246 32 P CA -0.711 62.424 63.100 0.059 0.000 0.795 32 P CB 0.618 32.346 31.700 0.047 0.000 1.006 33 R N 1.030 121.567 120.500 0.062 0.000 2.623 33 R HA 0.260 4.600 4.340 0.000 0.000 0.271 33 R C 0.963 177.293 176.300 0.049 0.000 1.043 33 R CA 1.087 57.211 56.100 0.040 0.000 1.083 33 R CB -0.877 29.434 30.300 0.018 0.000 0.974 33 R HN 0.814 nan 8.270 nan 0.000 0.436 34 G N 2.136 110.946 108.800 0.018 0.000 2.168 34 G HA2 -0.331 3.629 3.960 0.000 0.000 0.257 34 G HA3 -0.331 3.629 3.960 0.000 0.000 0.257 34 G C -0.214 174.698 174.900 0.020 0.000 0.997 34 G CA 0.840 45.939 45.100 -0.003 0.000 0.708 34 G HN 0.923 nan 8.290 nan 0.000 0.520 35 H N 0.421 119.472 119.070 -0.031 0.000 2.548 35 H HA 0.595 5.150 4.556 -0.001 0.000 0.331 35 H C 0.298 175.586 175.328 -0.068 0.000 1.093 35 H CA 0.335 56.383 56.048 -0.001 0.000 1.367 35 H CB 0.916 30.738 29.762 0.101 0.000 1.455 35 H HN 0.023 nan 8.280 nan 0.000 0.519 36 T N 6.386 120.588 114.554 -0.585 0.000 2.739 36 T HA 0.085 4.435 4.350 0.000 0.000 0.298 36 T C 1.324 175.803 174.700 -0.369 0.000 0.929 36 T CA -0.431 61.422 62.100 -0.411 0.000 1.014 36 T CB 0.495 69.188 68.868 -0.292 0.000 0.914 36 T HN 0.506 nan 8.240 nan 0.000 0.509 37 V N 3.871 123.625 119.914 -0.267 0.000 2.270 37 V HA 0.093 4.213 4.120 0.000 0.000 0.245 37 V C 0.486 176.574 176.094 -0.010 0.000 1.043 37 V CA 1.322 63.526 62.300 -0.160 0.000 1.014 37 V CB -0.505 30.986 31.823 -0.554 0.000 0.645 37 V HN 0.913 nan 8.190 nan 0.000 0.447 38 F N -2.042 117.877 119.950 -0.052 0.000 2.641 38 F HA 0.865 5.392 4.527 -0.000 0.000 0.308 38 F C -0.589 175.197 175.800 -0.023 0.000 1.105 38 F CA -1.115 56.886 58.000 0.003 0.000 0.964 38 F CB 1.086 40.124 39.000 0.063 0.000 1.294 38 F HN -0.064 nan 8.300 nan 0.000 0.442 39 A N 1.554 124.529 122.820 0.259 0.000 2.299 39 A HA 0.612 4.932 4.320 0.000 0.000 0.332 39 A C -0.593 177.100 177.584 0.182 0.000 1.131 39 A CA -0.934 51.191 52.037 0.147 0.000 0.844 39 A CB 0.794 19.828 19.000 0.058 0.000 1.251 39 A HN 0.865 nan 8.150 nan 0.000 0.486 40 E N -0.331 119.941 120.200 0.119 0.000 2.413 40 E HA 0.352 4.702 4.350 0.000 0.000 0.263 40 E C 1.082 177.718 176.600 0.060 0.000 1.015 40 E CA 1.116 57.571 56.400 0.092 0.000 0.916 40 E CB 0.366 30.102 29.700 0.059 0.000 0.947 40 E HN 1.285 nan 8.360 nan 0.000 0.440 41 G N 2.727 111.553 108.800 0.043 0.000 2.317 41 G HA2 -0.297 3.663 3.960 0.000 0.000 0.227 41 G HA3 -0.297 3.663 3.960 0.000 0.000 0.227 41 G C 0.086 174.999 174.900 0.022 0.000 1.042 41 G CA -0.081 45.035 45.100 0.026 0.000 0.623 41 G HN 0.571 nan 8.290 nan 0.000 0.509 42 E N 2.279 122.501 120.200 0.037 0.000 2.415 42 E HA 0.322 4.672 4.350 0.000 0.000 0.262 42 E C -2.303 174.295 176.600 -0.004 0.000 1.038 42 E CA -1.333 55.087 56.400 0.033 0.000 0.921 42 E CB 0.500 30.244 29.700 0.074 0.000 0.950 42 E HN 0.191 nan 8.360 nan 0.000 0.438 43 P HA 0.019 nan 4.420 nan 0.000 0.264 43 P C -0.571 176.692 177.300 -0.062 0.000 1.193 43 P CA 0.152 63.236 63.100 -0.027 0.000 0.763 43 P CB 0.623 32.316 31.700 -0.011 0.000 0.810 44 G N 2.200 110.942 108.800 -0.097 0.000 2.574 44 G HA2 0.482 4.442 3.960 0.000 0.000 0.306 44 G HA3 0.482 4.442 3.960 0.000 0.000 0.306 44 G C -0.530 174.293 174.900 -0.129 0.000 1.334 44 G CA -0.441 44.562 45.100 -0.161 0.000 0.954 44 G HN 0.529 nan 8.290 nan 0.000 0.500 45 D N 0.948 121.271 120.400 -0.127 0.000 2.672 45 D HA 0.076 4.716 4.640 0.000 0.000 0.287 45 D C 0.382 176.585 176.300 -0.162 0.000 1.559 45 D CA -0.420 53.506 54.000 -0.124 0.000 0.796 45 D CB 0.101 40.850 40.800 -0.086 0.000 1.181 45 D HN 0.662 nan 8.370 nan 0.000 0.458 46 R N -0.218 120.162 120.500 -0.200 0.000 2.707 46 R HA 0.681 5.021 4.340 0.000 0.000 0.272 46 R C -1.313 174.783 176.300 -0.341 0.000 1.011 46 R CA -1.150 54.778 56.100 -0.286 0.000 0.893 46 R CB 1.456 31.558 30.300 -0.330 0.000 1.233 46 R HN 0.010 nan 8.270 nan 0.000 0.464 47 L N -0.797 120.179 121.223 -0.411 0.000 2.333 47 L HA 0.665 5.005 4.340 0.000 0.000 0.269 47 L C -1.488 175.044 176.870 -0.563 0.000 1.010 47 L CA -0.843 53.781 54.840 -0.360 0.000 0.818 47 L CB 1.341 43.244 42.059 -0.260 0.000 1.306 47 L HN 0.603 nan 8.230 nan 0.000 0.430 48 Y N 2.679 122.677 120.300 -0.503 0.000 2.409 48 Y HA 0.737 5.289 4.550 0.002 0.000 0.339 48 Y C -0.196 175.453 175.900 -0.417 0.000 1.033 48 Y CA -0.836 56.911 58.100 -0.589 0.000 1.094 48 Y CB 1.712 39.434 38.460 -1.231 0.000 1.210 48 Y HN 0.489 nan 8.280 nan 0.000 0.456 49 I N 4.325 124.872 120.570 -0.037 0.000 2.433 49 I HA 0.401 4.571 4.170 0.000 0.000 0.292 49 I C -0.525 175.683 176.117 0.152 0.000 1.001 49 I CA -0.712 60.624 61.300 0.061 0.000 1.119 49 I CB 1.545 39.587 38.000 0.070 0.000 1.289 49 I HN 0.444 nan 8.210 nan 0.000 0.438 50 I N 6.017 126.712 120.570 0.209 0.000 2.474 50 I HA 0.208 4.378 4.170 0.000 0.000 0.287 50 I C 0.878 177.090 176.117 0.158 0.000 1.048 50 I CA 0.062 61.494 61.300 0.219 0.000 1.383 50 I CB 1.439 39.580 38.000 0.235 0.000 1.412 50 I HN 0.631 nan 8.210 nan 0.000 0.531 51 I N 3.217 123.873 120.570 0.143 0.000 2.729 51 I HA 0.007 4.177 4.170 0.000 0.000 0.256 51 I C 0.620 176.797 176.117 0.100 0.000 1.115 51 I CA 0.573 61.939 61.300 0.109 0.000 1.446 51 I CB 0.103 38.159 38.000 0.094 0.000 1.176 51 I HN 0.667 nan 8.210 nan 0.000 0.446 52 S N -0.017 115.747 115.700 0.106 0.000 2.541 52 S HA 0.807 5.277 4.470 0.000 0.000 0.271 52 S C -0.347 174.308 174.600 0.091 0.000 1.133 52 S CA -0.164 58.091 58.200 0.091 0.000 0.876 52 S CB 2.036 65.280 63.200 0.072 0.000 1.105 52 S HN 0.669 nan 8.310 nan 0.000 0.470 53 G N 1.055 109.900 108.800 0.075 0.000 2.541 53 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 53 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 53 G C -1.842 173.075 174.900 0.029 0.000 1.286 53 G CA -1.030 44.098 45.100 0.046 0.000 0.894 53 G HN 0.816 nan 8.290 nan 0.000 0.575 54 K N -0.995 119.383 120.400 -0.035 0.000 2.324 54 K HA 0.772 5.092 4.320 0.000 0.000 0.253 54 K C -0.373 176.121 176.600 -0.176 0.000 0.932 54 K CA -0.630 55.596 56.287 -0.102 0.000 0.799 54 K CB 2.382 34.772 32.500 -0.184 0.000 1.154 54 K HN 0.663 nan 8.250 nan 0.000 0.425 55 V N 2.643 122.411 119.914 -0.244 0.000 2.540 55 V HA 0.383 4.503 4.120 0.000 0.000 0.302 55 V C -0.536 175.329 176.094 -0.381 0.000 1.035 55 V CA -0.967 61.088 62.300 -0.408 0.000 0.873 55 V CB 1.766 33.136 31.823 -0.754 0.000 0.992 55 V HN 0.603 nan 8.190 nan 0.000 0.428 56 K N 5.230 125.417 120.400 -0.355 0.000 2.258 56 K HA 0.491 4.811 4.320 0.000 0.000 0.284 56 K C -1.034 175.385 176.600 -0.302 0.000 1.051 56 K CA -0.526 55.593 56.287 -0.279 0.000 0.923 56 K CB 0.732 33.100 32.500 -0.220 0.000 1.046 56 K HN 0.483 nan 8.250 nan 0.000 0.474 57 I N 3.512 123.955 120.570 -0.212 0.000 2.354 57 I HA 0.450 4.620 4.170 0.000 0.000 0.292 57 I C 0.520 176.582 176.117 -0.091 0.000 0.989 57 I CA -0.401 60.807 61.300 -0.152 0.000 1.188 57 I CB 0.834 38.793 38.000 -0.069 0.000 1.342 57 I HN 0.844 nan 8.210 nan 0.000 0.457 58 G N 6.386 115.141 108.800 -0.074 0.000 2.692 58 G HA2 0.727 4.687 3.960 0.000 0.000 0.291 58 G HA3 0.727 4.687 3.960 0.000 0.000 0.291 58 G C -1.204 173.685 174.900 -0.018 0.000 1.423 58 G CA -0.870 44.201 45.100 -0.048 0.000 0.843 58 G HN 0.673 nan 8.290 nan 0.000 0.486 59 R N -0.476 120.016 120.500 -0.012 0.000 2.888 59 R HA 0.718 5.058 4.340 0.000 0.000 0.266 59 R C -0.631 175.663 176.300 -0.010 0.000 1.020 59 R CA -1.063 55.036 56.100 -0.000 0.000 0.963 59 R CB 1.926 32.231 30.300 0.008 0.000 1.197 59 R HN 0.409 nan 8.270 nan 0.000 0.481 60 R N 0.502 120.999 120.500 -0.005 0.000 2.389 60 R HA 0.333 4.673 4.340 0.000 0.000 0.295 60 R C -0.357 175.938 176.300 -0.009 0.000 1.075 60 R CA 0.017 56.112 56.100 -0.009 0.000 1.005 60 R CB 1.388 31.684 30.300 -0.005 0.000 0.987 60 R HN 0.712 nan 8.270 nan 0.000 0.452 61 A N 4.628 127.441 122.820 -0.012 0.000 2.282 61 A HA 0.419 4.739 4.320 0.000 0.000 0.319 61 A C -1.724 175.854 177.584 -0.011 0.000 1.121 61 A CA -1.659 50.371 52.037 -0.012 0.000 0.836 61 A CB 0.538 19.529 19.000 -0.015 0.000 1.146 61 A HN 0.498 nan 8.150 nan 0.000 0.494 62 P HA -0.184 nan 4.420 nan 0.000 0.216 62 P C 0.586 177.881 177.300 -0.009 0.000 1.153 62 P CA 1.782 64.877 63.100 -0.009 0.000 0.858 62 P CB 0.021 31.716 31.700 -0.009 0.000 0.789 63 D N -1.976 118.417 120.400 -0.011 0.000 2.347 63 D HA 0.010 4.650 4.640 0.000 0.000 0.215 63 D C 1.478 177.771 176.300 -0.013 0.000 0.976 63 D CA 1.168 55.161 54.000 -0.012 0.000 0.884 63 D CB -0.811 39.982 40.800 -0.013 0.000 0.915 63 D HN 0.309 nan 8.370 nan 0.000 0.526 64 G N -0.166 108.626 108.800 -0.013 0.000 2.201 64 G HA2 -0.229 3.731 3.960 0.000 0.000 0.212 64 G HA3 -0.229 3.731 3.960 0.000 0.000 0.212 64 G C 0.334 175.223 174.900 -0.018 0.000 0.994 64 G CA -0.291 44.801 45.100 -0.015 0.000 0.644 64 G HN 0.311 nan 8.290 nan 0.000 0.508 65 R N 0.786 121.275 120.500 -0.020 0.000 2.637 65 R HA 0.454 4.794 4.340 0.000 0.000 0.269 65 R C -0.160 176.124 176.300 -0.026 0.000 1.089 65 R CA -0.189 55.897 56.100 -0.024 0.000 1.177 65 R CB 0.524 30.811 30.300 -0.023 0.000 1.091 65 R HN 0.390 nan 8.270 nan 0.000 0.540 66 E N 2.042 122.221 120.200 -0.033 0.000 2.113 66 E HA 0.153 4.503 4.350 0.000 0.000 0.273 66 E C -0.720 175.856 176.600 -0.039 0.000 0.924 66 E CA -0.665 55.713 56.400 -0.037 0.000 0.764 66 E CB 1.187 30.858 29.700 -0.049 0.000 1.104 66 E HN 0.276 nan 8.360 nan 0.000 0.406 67 N N 2.808 121.489 118.700 -0.032 0.000 2.452 67 N HA 0.022 4.762 4.740 0.000 0.000 0.266 67 N C -0.151 175.335 175.510 -0.039 0.000 1.175 67 N CA -0.283 52.748 53.050 -0.031 0.000 0.945 67 N CB 0.580 39.054 38.487 -0.022 0.000 1.063 67 N HN 0.360 nan 8.380 nan 0.000 0.472 68 L N 4.047 125.243 121.223 -0.045 0.000 2.600 68 L HA 0.046 4.386 4.340 0.000 0.000 0.278 68 L C 0.875 177.721 176.870 -0.040 0.000 1.139 68 L CA 0.384 55.191 54.840 -0.054 0.000 0.933 68 L CB -0.376 41.646 42.059 -0.062 0.000 1.266 68 L HN 0.549 nan 8.230 nan 0.000 0.471 69 L N 2.795 123.997 121.223 -0.035 0.000 2.007 69 L HA 0.076 4.416 4.340 0.000 0.000 0.205 69 L C 1.196 178.060 176.870 -0.011 0.000 1.073 69 L CA 1.165 55.996 54.840 -0.016 0.000 0.744 69 L CB -0.403 41.654 42.059 -0.003 0.000 0.898 69 L HN 0.723 nan 8.230 nan 0.000 0.435 70 T N -1.744 112.799 114.554 -0.017 0.000 2.671 70 T HA 0.588 4.938 4.350 0.000 0.000 0.300 70 T C -1.636 173.044 174.700 -0.032 0.000 1.238 70 T CA -0.537 61.563 62.100 0.001 0.000 1.020 70 T CB 1.528 70.419 68.868 0.040 0.000 1.503 70 T HN -0.052 nan 8.240 nan 0.000 0.497 71 I N 2.529 123.104 120.570 0.008 0.000 2.478 71 I HA 0.440 4.610 4.170 0.000 0.000 0.287 71 I C -0.630 175.572 176.117 0.141 0.000 1.042 71 I CA -0.912 60.352 61.300 -0.061 0.000 1.067 71 I CB 1.909 39.750 38.000 -0.264 0.000 1.233 71 I HN 0.404 nan 8.210 nan 0.000 0.431 72 M N 4.467 124.110 119.600 0.073 0.000 2.300 72 M HA 0.577 5.057 4.480 0.000 0.000 0.348 72 M C 0.371 176.822 176.300 0.251 0.000 1.151 72 M CA -0.400 55.031 55.300 0.218 0.000 1.046 72 M CB 1.258 33.942 32.600 0.140 0.000 1.647 72 M HN 0.714 nan 8.290 nan 0.000 0.451 73 G N 2.348 111.402 108.800 0.424 0.000 3.119 73 G HA2 0.761 4.721 3.960 0.000 0.000 0.206 73 G HA3 0.761 4.721 3.960 0.000 0.000 0.206 73 G C -2.978 172.056 174.900 0.222 0.000 1.313 73 G CA -1.344 43.984 45.100 0.380 0.000 1.010 73 G HN 0.359 nan 8.290 nan 0.000 0.578 74 P HA 0.180 nan 4.420 nan 0.000 0.267 74 P C 0.366 177.731 177.300 0.107 0.000 1.200 74 P CA 0.929 64.107 63.100 0.130 0.000 0.772 74 P CB 1.108 32.872 31.700 0.106 0.000 0.855 75 S N -1.520 114.246 115.700 0.110 0.000 2.829 75 S HA -0.186 4.284 4.470 0.000 0.000 0.267 75 S C 0.388 175.052 174.600 0.107 0.000 1.293 75 S CA 1.490 59.752 58.200 0.103 0.000 1.375 75 S CB -1.855 61.391 63.200 0.076 0.000 1.700 75 S HN 0.621 nan 8.310 nan 0.000 0.668 76 D N 0.961 121.437 120.400 0.128 0.000 2.304 76 D HA 0.539 5.179 4.640 0.000 0.000 0.247 76 D C 0.394 176.807 176.300 0.188 0.000 1.089 76 D CA 0.312 54.399 54.000 0.146 0.000 0.910 76 D CB 0.438 41.340 40.800 0.170 0.000 1.199 76 D HN 0.335 nan 8.370 nan 0.000 0.426 77 M N 1.491 121.191 119.600 0.166 0.000 2.472 77 M HA 0.515 4.995 4.480 0.000 0.000 0.331 77 M C -0.717 175.754 176.300 0.285 0.000 1.170 77 M CA -0.951 54.435 55.300 0.143 0.000 1.009 77 M CB 1.341 33.970 32.600 0.048 0.000 1.672 77 M HN 0.293 nan 8.290 nan 0.000 0.453 78 F N -1.379 118.664 119.950 0.155 0.000 2.591 78 F HA 0.783 5.311 4.527 0.002 0.000 0.309 78 F C 0.401 176.390 175.800 0.315 0.000 1.098 78 F CA -0.749 57.364 58.000 0.188 0.000 0.937 78 F CB 1.282 40.352 39.000 0.116 0.000 1.250 78 F HN 0.807 nan 8.300 nan 0.000 0.447 79 G N 1.541 110.567 108.800 0.377 0.000 2.143 79 G HA2 -0.324 3.636 3.960 0.000 0.000 0.249 79 G HA3 -0.324 3.636 3.960 0.000 0.000 0.249 79 G C 0.889 175.804 174.900 0.026 0.000 0.981 79 G CA 0.473 45.690 45.100 0.195 0.000 0.665 79 G HN 1.058 nan 8.290 nan 0.000 0.528 80 E N 0.632 120.856 120.200 0.040 0.000 2.204 80 E HA -0.078 4.272 4.350 0.000 0.000 0.195 80 E C 2.474 179.072 176.600 -0.003 0.000 0.990 80 E CA 1.177 57.561 56.400 -0.026 0.000 0.821 80 E CB -0.476 29.246 29.700 0.036 0.000 0.750 80 E HN 0.592 nan 8.360 nan 0.000 0.477 81 L N 1.115 122.386 121.223 0.080 0.000 2.141 81 L HA -0.078 4.262 4.340 0.000 0.000 0.209 81 L C 2.489 179.392 176.870 0.055 0.000 1.094 81 L CA 1.204 56.129 54.840 0.143 0.000 0.763 81 L CB -0.422 41.706 42.059 0.114 0.000 0.908 81 L HN 0.051 nan 8.230 nan 0.000 0.437 82 S N -0.024 115.652 115.700 -0.039 0.000 2.469 82 S HA -0.116 4.355 4.470 0.000 0.000 0.238 82 S C 1.822 176.335 174.600 -0.145 0.000 0.998 82 S CA 0.798 58.946 58.200 -0.087 0.000 0.957 82 S CB -0.187 62.930 63.200 -0.138 0.000 0.764 82 S HN 0.236 nan 8.310 nan 0.000 0.514 83 I N 0.266 120.677 120.570 -0.264 0.000 2.617 83 I HA 0.018 4.188 4.170 0.000 0.000 0.256 83 I C 1.188 177.026 176.117 -0.464 0.000 1.167 83 I CA 1.215 62.252 61.300 -0.438 0.000 1.469 83 I CB -0.045 37.549 38.000 -0.676 0.000 1.098 83 I HN 0.230 nan 8.210 nan 0.000 0.436 84 F N -0.902 119.034 119.950 -0.023 0.000 2.453 84 F HA 0.178 4.707 4.527 0.004 0.000 0.284 84 F C 0.802 176.593 175.800 -0.015 0.000 1.065 84 F CA -0.092 57.900 58.000 -0.014 0.000 1.411 84 F CB 0.090 39.084 39.000 -0.010 0.000 1.131 84 F HN -0.117 nan 8.300 nan 0.000 0.582 85 D N 1.639 122.131 120.400 0.153 0.000 2.434 85 D HA 0.234 4.874 4.640 0.000 0.000 0.275 85 D C -2.585 173.727 176.300 0.019 0.000 1.172 85 D CA -2.679 51.365 54.000 0.074 0.000 0.916 85 D CB 0.652 41.496 40.800 0.074 0.000 1.041 85 D HN -0.122 nan 8.370 nan 0.000 0.501 86 P HA 0.467 nan 4.420 nan 0.000 0.272 86 P C 0.487 177.770 177.300 -0.028 0.000 1.254 86 P CA 0.050 63.127 63.100 -0.038 0.000 0.795 86 P CB 0.914 32.588 31.700 -0.044 0.000 1.022 87 G N -1.213 107.563 108.800 -0.040 0.000 2.359 87 G HA2 0.103 4.063 3.960 0.000 0.000 0.303 87 G HA3 0.103 4.063 3.960 0.000 0.000 0.303 87 G C -3.363 171.513 174.900 -0.039 0.000 1.293 87 G CA -0.962 44.121 45.100 -0.029 0.000 0.964 87 G HN 0.372 nan 8.290 nan 0.000 0.531 88 P HA 0.268 nan 4.420 nan 0.000 0.265 88 P C -0.101 177.180 177.300 -0.031 0.000 1.193 88 P CA 0.026 63.112 63.100 -0.023 0.000 0.765 88 P CB 0.306 32.002 31.700 -0.007 0.000 0.823 89 R N 1.587 122.062 120.500 -0.042 0.000 2.389 89 R HA 0.134 4.474 4.340 0.000 0.000 0.295 89 R C 1.197 177.509 176.300 0.020 0.000 1.075 89 R CA 0.089 56.163 56.100 -0.045 0.000 1.005 89 R CB -0.147 30.090 30.300 -0.106 0.000 0.987 89 R HN 0.518 nan 8.270 nan 0.000 0.452 90 T N -2.155 112.417 114.554 0.030 0.000 3.088 90 T HA -0.019 4.332 4.350 0.000 0.000 0.259 90 T C 0.889 175.629 174.700 0.066 0.000 1.122 90 T CA 0.191 62.316 62.100 0.041 0.000 1.095 90 T CB 0.085 68.973 68.868 0.033 0.000 0.930 90 T HN 0.577 nan 8.240 nan 0.000 0.508 91 S N 0.797 116.566 115.700 0.115 0.000 2.697 91 S HA 0.743 5.213 4.470 0.000 0.000 0.289 91 S C -0.671 174.079 174.600 0.249 0.000 1.149 91 S CA -0.721 57.565 58.200 0.143 0.000 0.850 91 S CB 1.946 65.231 63.200 0.142 0.000 1.151 91 S HN 0.551 nan 8.310 nan 0.000 0.491 92 S N -0.261 115.522 115.700 0.138 0.000 2.568 92 S HA 0.871 5.341 4.470 0.000 0.000 0.302 92 S C -0.606 173.838 174.600 -0.261 0.000 1.082 92 S CA -0.769 57.452 58.200 0.036 0.000 1.009 92 S CB 1.389 64.568 63.200 -0.035 0.000 1.069 92 S HN 1.609 nan 8.310 nan 0.000 0.500 93 A N 1.827 124.188 122.820 -0.765 0.000 2.319 93 A HA 0.759 5.079 4.320 0.000 0.000 0.310 93 A C -0.330 176.832 177.584 -0.704 0.000 1.152 93 A CA -0.656 50.822 52.037 -0.932 0.000 0.783 93 A CB 0.973 19.033 19.000 -1.567 0.000 1.184 93 A HN 0.795 nan 8.150 nan 0.000 0.474 94 T N 1.931 116.172 114.554 -0.522 0.000 2.881 94 T HA 0.528 4.878 4.350 0.000 0.000 0.290 94 T C 0.163 174.661 174.700 -0.337 0.000 1.000 94 T CA -0.217 61.660 62.100 -0.371 0.000 0.978 94 T CB 1.375 70.091 68.868 -0.254 0.000 0.997 94 T HN 0.904 nan 8.240 nan 0.000 0.443 95 T N 1.276 115.678 114.554 -0.254 0.000 2.888 95 T HA 0.332 4.682 4.350 0.000 0.000 0.301 95 T C 1.394 176.012 174.700 -0.137 0.000 1.001 95 T CA -0.450 61.533 62.100 -0.195 0.000 1.147 95 T CB 0.039 68.858 68.868 -0.082 0.000 0.931 95 T HN 0.503 nan 8.240 nan 0.000 0.541 96 I N 2.233 122.714 120.570 -0.147 0.000 2.585 96 I HA 0.074 4.244 4.170 0.000 0.000 0.254 96 I C 1.791 177.866 176.117 -0.070 0.000 1.129 96 I CA 0.455 61.685 61.300 -0.116 0.000 1.455 96 I CB -0.264 37.647 38.000 -0.148 0.000 1.111 96 I HN 0.861 nan 8.210 nan 0.000 0.433 97 T N -2.034 112.485 114.554 -0.057 0.000 2.768 97 T HA 0.420 4.770 4.350 0.000 0.000 0.268 97 T C -0.299 174.403 174.700 0.003 0.000 0.969 97 T CA -0.793 61.295 62.100 -0.021 0.000 1.008 97 T CB 1.124 69.984 68.868 -0.014 0.000 1.371 97 T HN -0.170 nan 8.240 nan 0.000 0.587 98 E N 0.241 120.453 120.200 0.021 0.000 2.316 98 E HA 0.537 4.887 4.350 0.000 0.000 0.275 98 E C -0.855 175.781 176.600 0.061 0.000 1.029 98 E CA -0.215 56.212 56.400 0.044 0.000 0.871 98 E CB 0.944 30.666 29.700 0.035 0.000 1.022 98 E HN 0.511 nan 8.360 nan 0.000 0.418 99 V N 4.133 124.111 119.914 0.108 0.000 2.680 99 V HA 0.465 4.585 4.120 0.000 0.000 0.309 99 V C -0.113 176.110 176.094 0.214 0.000 1.052 99 V CA -0.911 61.472 62.300 0.139 0.000 0.908 99 V CB 1.913 33.797 31.823 0.103 0.000 1.001 99 V HN 0.558 nan 8.190 nan 0.000 0.431 100 R N 2.572 123.181 120.500 0.183 0.000 2.343 100 R HA 0.833 5.173 4.340 0.000 0.000 0.320 100 R C -0.697 175.744 176.300 0.236 0.000 0.956 100 R CA -0.397 55.820 56.100 0.195 0.000 0.836 100 R CB 2.019 32.387 30.300 0.113 0.000 1.151 100 R HN 0.828 nan 8.270 nan 0.000 0.450 101 A N 2.599 125.615 122.820 0.327 0.000 2.515 101 A HA 0.578 4.898 4.320 0.000 0.000 0.298 101 A C -0.918 176.834 177.584 0.280 0.000 1.059 101 A CA -0.625 51.606 52.037 0.323 0.000 0.698 101 A CB 1.867 21.102 19.000 0.391 0.000 1.289 101 A HN 0.403 nan 8.150 nan 0.000 0.404 102 V N 1.064 121.087 119.914 0.182 0.000 2.539 102 V HA 0.690 4.810 4.120 0.000 0.000 0.292 102 V C 0.560 176.671 176.094 0.028 0.000 1.045 102 V CA -0.157 62.201 62.300 0.097 0.000 0.945 102 V CB 1.707 33.561 31.823 0.052 0.000 0.993 102 V HN 0.959 nan 8.190 nan 0.000 0.464 103 S N 4.777 120.446 115.700 -0.051 0.000 2.600 103 S HA 0.946 5.416 4.470 0.000 0.000 0.300 103 S C -0.801 173.657 174.600 -0.236 0.000 1.087 103 S CA -0.753 57.287 58.200 -0.266 0.000 0.965 103 S CB 1.397 64.415 63.200 -0.304 0.000 1.089 103 S HN 0.768 nan 8.310 nan 0.000 0.496 104 M N 2.166 121.576 119.600 -0.317 0.000 2.333 104 M HA 0.497 4.977 4.480 0.000 0.000 0.286 104 M C -1.658 174.491 176.300 -0.251 0.000 1.113 104 M CA -0.827 54.331 55.300 -0.236 0.000 0.959 104 M CB 1.670 34.140 32.600 -0.216 0.000 1.776 104 M HN 0.523 nan 8.290 nan 0.000 0.492 105 D N 2.291 122.580 120.400 -0.185 0.000 2.478 105 D HA 0.451 5.092 4.640 0.000 0.000 0.263 105 D C 0.407 176.627 176.300 -0.134 0.000 1.153 105 D CA -0.565 53.336 54.000 -0.165 0.000 1.038 105 D CB 1.002 41.729 40.800 -0.122 0.000 1.120 105 D HN 0.803 nan 8.370 nan 0.000 0.564 106 R N -0.527 119.901 120.500 -0.120 0.000 2.105 106 R HA -0.121 4.219 4.340 0.000 0.000 0.239 106 R C 1.332 177.606 176.300 -0.044 0.000 1.135 106 R CA 1.557 57.600 56.100 -0.094 0.000 0.967 106 R CB -0.266 29.985 30.300 -0.081 0.000 0.861 106 R HN 0.529 nan 8.270 nan 0.000 0.442 107 D N 0.664 121.042 120.400 -0.036 0.000 2.104 107 D HA -0.169 4.471 4.640 0.000 0.000 0.194 107 D C 1.875 178.178 176.300 0.006 0.000 0.994 107 D CA 1.670 55.663 54.000 -0.011 0.000 0.830 107 D CB -0.300 40.490 40.800 -0.016 0.000 0.959 107 D HN 0.247 nan 8.370 nan 0.000 0.452 108 A N 0.862 123.673 122.820 -0.015 0.000 1.883 108 A HA -0.183 4.137 4.320 0.000 0.000 0.217 108 A C 2.249 179.873 177.584 0.066 0.000 1.186 108 A CA 1.355 53.389 52.037 -0.004 0.000 0.624 108 A CB -0.877 18.083 19.000 -0.066 0.000 0.822 108 A HN 0.250 nan 8.150 nan 0.000 0.444 109 L N -0.296 120.957 121.223 0.051 0.000 1.994 109 L HA -0.155 4.185 4.340 0.000 0.000 0.208 109 L C 2.570 179.567 176.870 0.212 0.000 1.071 109 L CA 1.992 56.932 54.840 0.166 0.000 0.745 109 L CB -0.487 41.593 42.059 0.036 0.000 0.892 109 L HN 0.317 nan 8.230 nan 0.000 0.431 110 R N -1.115 119.448 120.500 0.104 0.000 2.091 110 R HA -0.158 4.182 4.340 0.000 0.000 0.238 110 R C 2.491 178.849 176.300 0.097 0.000 1.136 110 R CA 1.497 57.648 56.100 0.084 0.000 0.959 110 R CB -0.803 29.523 30.300 0.044 0.000 0.856 110 R HN 0.453 nan 8.270 nan 0.000 0.437 111 S N -0.083 115.682 115.700 0.108 0.000 2.419 111 S HA -0.154 4.316 4.470 0.000 0.000 0.233 111 S C 1.431 176.141 174.600 0.183 0.000 1.016 111 S CA 0.826 59.092 58.200 0.111 0.000 0.974 111 S CB -0.163 63.090 63.200 0.088 0.000 0.786 111 S HN 0.495 nan 8.310 nan 0.000 0.492 112 W N 2.858 124.165 121.300 0.011 0.000 2.441 112 W HA 0.111 4.769 4.660 -0.002 0.000 0.302 112 W C 1.734 178.272 176.519 0.032 0.000 1.191 112 W CA 1.165 58.526 57.345 0.026 0.000 1.327 112 W CB -0.574 28.909 29.460 0.038 0.000 1.128 112 W HN 0.402 nan 8.180 nan 0.000 0.522 113 I N -0.761 119.796 120.570 -0.022 0.000 3.251 113 I HA 0.196 4.366 4.170 0.000 0.000 0.277 113 I C 1.987 178.052 176.117 -0.087 0.000 1.268 113 I CA 1.082 62.268 61.300 -0.190 0.000 1.449 113 I CB -1.061 36.867 38.000 -0.120 0.000 1.083 113 I HN -0.052 nan 8.210 nan 0.000 0.464 114 A N 1.763 124.575 122.820 -0.014 0.000 1.948 114 A HA -0.217 4.103 4.320 0.000 0.000 0.220 114 A C 1.802 179.372 177.584 -0.022 0.000 1.177 114 A CA 2.269 54.304 52.037 -0.003 0.000 0.636 114 A CB -0.513 18.501 19.000 0.024 0.000 0.815 114 A HN 0.548 nan 8.150 nan 0.000 0.449 115 D N -1.493 118.888 120.400 -0.033 0.000 2.398 115 D HA 0.121 4.762 4.640 0.000 0.000 0.210 115 D C 0.154 176.411 176.300 -0.073 0.000 1.094 115 D CA 0.217 54.196 54.000 -0.035 0.000 0.839 115 D CB 0.228 41.023 40.800 -0.007 0.000 0.963 115 D HN 0.419 nan 8.370 nan 0.000 0.506 116 R N 0.799 121.220 120.500 -0.132 0.000 2.629 116 R HA 0.233 4.573 4.340 0.000 0.000 0.277 116 R C -2.100 174.090 176.300 -0.183 0.000 1.637 116 R CA -1.283 54.707 56.100 -0.183 0.000 1.663 116 R CB 1.458 31.570 30.300 -0.314 0.000 1.228 116 R HN -0.154 nan 8.270 nan 0.000 0.632 117 P HA -0.175 nan 4.420 nan 0.000 0.219 117 P C 0.358 177.600 177.300 -0.097 0.000 1.146 117 P CA 1.181 64.226 63.100 -0.092 0.000 0.808 117 P CB 0.396 32.060 31.700 -0.060 0.000 0.779 118 E N -0.566 119.573 120.200 -0.102 0.000 2.160 118 E HA -0.143 4.207 4.350 0.000 0.000 0.195 118 E C 1.876 178.412 176.600 -0.107 0.000 0.991 118 E CA 0.938 57.286 56.400 -0.087 0.000 0.810 118 E CB -0.890 28.765 29.700 -0.075 0.000 0.742 118 E HN 0.319 nan 8.360 nan 0.000 0.466 119 I N 0.507 120.970 120.570 -0.178 0.000 2.406 119 I HA -0.188 3.982 4.170 0.000 0.000 0.249 119 I C 1.921 177.955 176.117 -0.139 0.000 1.122 119 I CA 0.655 61.823 61.300 -0.220 0.000 1.431 119 I CB -0.201 37.492 38.000 -0.512 0.000 1.087 119 I HN 0.035 nan 8.210 nan 0.000 0.424 120 S N 0.504 116.133 115.700 -0.119 0.000 2.359 120 S HA -0.266 4.204 4.470 0.000 0.000 0.224 120 S C 1.943 176.507 174.600 -0.061 0.000 1.035 120 S CA 1.635 59.797 58.200 -0.063 0.000 1.018 120 S CB -0.339 62.831 63.200 -0.050 0.000 0.876 120 S HN 0.471 nan 8.310 nan 0.000 0.448 121 E N 0.601 120.765 120.200 -0.061 0.000 2.077 121 E HA -0.242 4.108 4.350 0.000 0.000 0.193 121 E C 2.213 178.784 176.600 -0.048 0.000 0.989 121 E CA 1.130 57.499 56.400 -0.051 0.000 0.800 121 E CB -0.083 29.591 29.700 -0.044 0.000 0.746 121 E HN 0.338 nan 8.360 nan 0.000 0.452 122 Q N 0.494 120.268 119.800 -0.043 0.000 2.123 122 Q HA -0.070 4.270 4.340 0.000 0.000 0.199 122 Q C 2.070 178.053 176.000 -0.027 0.000 0.966 122 Q CA 1.120 56.908 55.803 -0.025 0.000 0.845 122 Q CB -0.136 28.598 28.738 -0.008 0.000 0.907 122 Q HN 0.360 nan 8.270 nan 0.000 0.439 123 L N -0.474 120.727 121.223 -0.037 0.000 2.046 123 L HA -0.178 4.162 4.340 0.000 0.000 0.208 123 L C 2.243 179.029 176.870 -0.139 0.000 1.077 123 L CA 0.945 55.750 54.840 -0.057 0.000 0.747 123 L CB -0.454 41.589 42.059 -0.026 0.000 0.896 123 L HN 0.280 nan 8.230 nan 0.000 0.432 124 L N -0.728 120.417 121.223 -0.130 0.000 2.042 124 L HA -0.233 4.107 4.340 0.000 0.000 0.210 124 L C 2.884 179.697 176.870 -0.094 0.000 1.076 124 L CA 1.358 56.119 54.840 -0.132 0.000 0.749 124 L CB -0.495 41.506 42.059 -0.097 0.000 0.893 124 L HN 0.196 nan 8.230 nan 0.000 0.432 125 R N -0.684 119.778 120.500 -0.063 0.000 2.083 125 R HA -0.144 4.196 4.340 0.000 0.000 0.237 125 R C 2.235 178.512 176.300 -0.038 0.000 1.137 125 R CA 1.502 57.577 56.100 -0.042 0.000 0.951 125 R CB -0.604 29.681 30.300 -0.026 0.000 0.851 125 R HN 0.201 nan 8.270 nan 0.000 0.434 126 V N 1.236 121.128 119.914 -0.036 0.000 2.358 126 V HA -0.206 3.914 4.120 0.000 0.000 0.246 126 V C 2.210 178.280 176.094 -0.040 0.000 1.047 126 V CA 1.330 63.616 62.300 -0.023 0.000 1.035 126 V CB -0.382 31.440 31.823 -0.002 0.000 0.658 126 V HN 0.206 nan 8.190 nan 0.000 0.452 127 L N 0.598 121.770 121.223 -0.085 0.000 2.046 127 L HA -0.060 4.280 4.340 0.000 0.000 0.208 127 L C 2.429 179.251 176.870 -0.080 0.000 1.077 127 L CA 2.325 57.097 54.840 -0.112 0.000 0.747 127 L CB -0.850 41.063 42.059 -0.244 0.000 0.896 127 L HN 0.245 nan 8.230 nan 0.000 0.432 128 A N -0.933 121.841 122.820 -0.076 0.000 1.929 128 A HA -0.188 4.132 4.320 0.000 0.000 0.216 128 A C 2.516 180.081 177.584 -0.032 0.000 1.176 128 A CA 1.433 53.438 52.037 -0.053 0.000 0.628 128 A CB -0.570 18.398 19.000 -0.052 0.000 0.816 128 A HN 0.432 nan 8.150 nan 0.000 0.444 129 R N -0.356 120.128 120.500 -0.027 0.000 2.115 129 R HA -0.073 4.267 4.340 0.000 0.000 0.230 129 R C 2.347 178.642 176.300 -0.008 0.000 1.111 129 R CA 1.329 57.421 56.100 -0.013 0.000 0.976 129 R CB -0.242 30.053 30.300 -0.009 0.000 0.870 129 R HN 0.563 nan 8.270 nan 0.000 0.445 130 R N 0.370 120.863 120.500 -0.011 0.000 2.115 130 R HA -0.110 4.230 4.340 0.000 0.000 0.226 130 R C 2.128 178.427 176.300 -0.002 0.000 1.100 130 R CA 0.887 56.986 56.100 -0.002 0.000 0.980 130 R CB -0.185 30.115 30.300 -0.000 0.000 0.875 130 R HN 0.188 nan 8.270 nan 0.000 0.445 131 L N 1.217 122.433 121.223 -0.011 0.000 2.141 131 L HA -0.057 4.283 4.340 0.000 0.000 0.209 131 L C 2.018 178.886 176.870 -0.002 0.000 1.094 131 L CA 1.622 56.457 54.840 -0.008 0.000 0.763 131 L CB -0.287 41.761 42.059 -0.017 0.000 0.908 131 L HN 0.085 nan 8.230 nan 0.000 0.437 132 R N -0.888 119.610 120.500 -0.003 0.000 2.115 132 R HA -0.041 4.299 4.340 0.000 0.000 0.226 132 R C 2.257 178.561 176.300 0.008 0.000 1.100 132 R CA 1.126 57.228 56.100 0.003 0.000 0.980 132 R CB -0.199 30.102 30.300 0.001 0.000 0.875 132 R HN 0.418 nan 8.270 nan 0.000 0.445 133 R N -0.298 120.207 120.500 0.007 0.000 2.075 133 R HA -0.026 4.314 4.340 0.000 0.000 0.232 133 R C 2.071 178.378 176.300 0.012 0.000 1.126 133 R CA 1.582 57.688 56.100 0.011 0.000 0.963 133 R CB -0.360 29.946 30.300 0.010 0.000 0.858 133 R HN 0.127 nan 8.270 nan 0.000 0.435 134 T N 1.217 115.777 114.554 0.010 0.000 2.904 134 T HA -0.046 4.304 4.350 0.000 0.000 0.267 134 T C 1.445 176.150 174.700 0.008 0.000 1.059 134 T CA 0.971 63.077 62.100 0.010 0.000 1.137 134 T CB -0.176 68.699 68.868 0.011 0.000 0.879 134 T HN 0.200 nan 8.240 nan 0.000 0.467 135 N N 2.469 121.174 118.700 0.009 0.000 2.039 135 N HA -0.098 4.642 4.740 0.000 0.000 0.193 135 N C 1.704 177.224 175.510 0.018 0.000 1.044 135 N CA 1.557 54.613 53.050 0.010 0.000 0.847 135 N CB -0.551 37.943 38.487 0.011 0.000 1.030 135 N HN 0.591 nan 8.380 nan 0.000 0.422 136 N N 0.420 119.135 118.700 0.026 0.000 2.494 136 N HA -0.053 4.687 4.740 0.000 0.000 0.182 136 N C 1.082 176.615 175.510 0.038 0.000 1.076 136 N CA 0.489 53.563 53.050 0.041 0.000 0.908 136 N CB -0.501 38.012 38.487 0.042 0.000 0.967 136 N HN 0.218 nan 8.380 nan 0.000 0.449 137 N N 0.635 119.349 118.700 0.023 0.000 2.135 137 N HA -0.090 4.650 4.740 0.000 0.000 0.186 137 N C 1.445 176.958 175.510 0.004 0.000 1.027 137 N CA 0.709 53.768 53.050 0.016 0.000 0.849 137 N CB -0.136 38.358 38.487 0.011 0.000 1.002 137 N HN 0.268 nan 8.380 nan 0.000 0.425 138 L N 1.612 122.830 121.223 -0.008 0.000 2.012 138 L HA -0.069 4.271 4.340 0.000 0.000 0.210 138 L C 2.366 179.197 176.870 -0.065 0.000 1.073 138 L CA 2.051 56.868 54.840 -0.037 0.000 0.748 138 L CB -1.068 40.969 42.059 -0.036 0.000 0.891 138 L HN 0.181 nan 8.230 nan 0.000 0.431 139 A N -0.596 122.214 122.820 -0.017 0.000 1.873 139 A HA -0.335 3.985 4.320 0.000 0.000 0.218 139 A C 2.126 179.761 177.584 0.086 0.000 1.193 139 A CA 2.153 54.207 52.037 0.028 0.000 0.629 139 A CB -1.250 17.840 19.000 0.150 0.000 0.826 139 A HN 0.614 nan 8.150 nan 0.000 0.447 140 D N -0.899 119.565 120.400 0.107 0.000 2.123 140 D HA -0.148 4.492 4.640 0.000 0.000 0.196 140 D C 1.706 178.046 176.300 0.066 0.000 0.992 140 D CA 1.356 55.433 54.000 0.128 0.000 0.833 140 D CB -0.202 40.645 40.800 0.077 0.000 0.954 140 D HN 0.243 nan 8.370 nan 0.000 0.455 141 L N 0.146 121.363 121.223 -0.009 0.000 2.109 141 L HA 0.067 4.407 4.340 0.000 0.000 0.207 141 L C 2.196 179.003 176.870 -0.105 0.000 1.086 141 L CA 1.021 55.837 54.840 -0.040 0.000 0.760 141 L CB -0.319 41.714 42.059 -0.044 0.000 0.910 141 L HN 0.193 nan 8.230 nan 0.000 0.437 142 I N -1.234 119.191 120.570 -0.241 0.000 2.163 142 I HA -0.306 3.864 4.170 0.000 0.000 0.243 142 I C 0.710 176.579 176.117 -0.413 0.000 1.085 142 I CA 1.227 62.269 61.300 -0.429 0.000 1.347 142 I CB -0.238 37.295 38.000 -0.780 0.000 1.044 142 I HN 0.081 nan 8.210 nan 0.000 0.408 143 F N 1.264 121.215 119.950 0.002 0.000 2.733 143 F HA 0.214 4.742 4.527 0.000 0.000 0.344 143 F C 0.240 176.042 175.800 0.002 0.000 1.179 143 F CA -0.024 57.977 58.000 0.002 0.000 1.316 143 F CB -0.406 38.596 39.000 0.004 0.000 1.577 143 F HN -0.126 nan 8.300 nan 0.000 0.591 144 T N -1.217 113.388 114.554 0.085 0.000 2.889 144 T HA 0.152 4.502 4.350 0.000 0.000 0.315 144 T C -0.756 173.958 174.700 0.024 0.000 1.291 144 T CA -1.171 60.963 62.100 0.057 0.000 1.028 144 T CB 2.044 70.933 68.868 0.035 0.000 1.235 144 T HN 0.219 nan 8.240 nan 0.000 0.491 145 D N 0.941 121.354 120.400 0.022 0.000 2.384 145 D HA 0.125 4.765 4.640 0.000 0.000 0.244 145 D C 1.503 177.801 176.300 -0.004 0.000 1.251 145 D CA -0.481 53.524 54.000 0.009 0.000 0.961 145 D CB 0.451 41.258 40.800 0.011 0.000 1.116 145 D HN 0.187 nan 8.370 nan 0.000 0.484 146 V N 0.483 120.393 119.914 -0.008 0.000 2.255 146 V HA -0.172 3.948 4.120 0.000 0.000 0.247 146 V C -0.621 175.466 176.094 -0.011 0.000 1.051 146 V CA 1.998 64.291 62.300 -0.012 0.000 1.018 146 V CB -1.831 29.983 31.823 -0.014 0.000 0.641 146 V HN 0.568 nan 8.190 nan 0.000 0.445 147 P HA -0.064 nan 4.420 nan 0.000 0.217 147 P C 1.736 179.031 177.300 -0.008 0.000 1.150 147 P CA 1.735 64.829 63.100 -0.009 0.000 0.832 147 P CB -0.353 31.333 31.700 -0.024 0.000 0.787 148 G N 0.045 108.835 108.800 -0.016 0.000 2.432 148 G HA2 -0.239 3.722 3.960 0.000 0.000 0.219 148 G HA3 -0.239 3.722 3.960 0.000 0.000 0.219 148 G C 1.637 176.520 174.900 -0.029 0.000 1.135 148 G CA 0.436 45.520 45.100 -0.027 0.000 0.767 148 G HN 0.228 nan 8.290 nan 0.000 0.550 149 R N -0.266 120.222 120.500 -0.020 0.000 2.062 149 R HA -0.013 4.327 4.340 0.000 0.000 0.231 149 R C 2.666 178.951 176.300 -0.026 0.000 1.136 149 R CA 1.252 57.339 56.100 -0.023 0.000 0.948 149 R CB -0.670 29.616 30.300 -0.024 0.000 0.845 149 R HN 0.288 nan 8.270 nan 0.000 0.430 150 V N 1.298 121.203 119.914 -0.015 0.000 2.407 150 V HA -0.241 3.879 4.120 0.000 0.000 0.248 150 V C 2.482 178.557 176.094 -0.033 0.000 1.055 150 V CA 1.917 64.213 62.300 -0.007 0.000 1.049 150 V CB -0.767 31.073 31.823 0.029 0.000 0.662 150 V HN 0.406 nan 8.190 nan 0.000 0.455 151 A N -0.107 122.687 122.820 -0.043 0.000 1.877 151 A HA -0.249 4.071 4.320 0.000 0.000 0.216 151 A C 2.312 179.804 177.584 -0.154 0.000 1.186 151 A CA 2.057 54.010 52.037 -0.141 0.000 0.620 151 A CB -0.469 18.426 19.000 -0.174 0.000 0.822 151 A HN 0.525 nan 8.150 nan 0.000 0.443 152 K N -0.747 119.594 120.400 -0.097 0.000 2.032 152 K HA -0.233 4.087 4.320 0.000 0.000 0.209 152 K C 2.450 179.018 176.600 -0.053 0.000 1.048 152 K CA 1.679 57.927 56.287 -0.066 0.000 0.927 152 K CB -0.207 32.272 32.500 -0.036 0.000 0.712 152 K HN 0.674 nan 8.250 nan 0.000 0.441 153 Q N 1.050 120.821 119.800 -0.048 0.000 2.061 153 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 153 Q C 2.140 178.114 176.000 -0.044 0.000 0.984 153 Q CA 1.438 57.221 55.803 -0.034 0.000 0.846 153 Q CB -0.070 28.651 28.738 -0.029 0.000 0.902 153 Q HN 0.323 nan 8.270 nan 0.000 0.421 154 L N 0.468 121.641 121.223 -0.083 0.000 2.083 154 L HA -0.205 4.135 4.340 0.000 0.000 0.209 154 L C 2.533 179.349 176.870 -0.090 0.000 1.083 154 L CA 0.425 55.199 54.840 -0.110 0.000 0.752 154 L CB -0.402 41.530 42.059 -0.211 0.000 0.899 154 L HN 0.295 nan 8.230 nan 0.000 0.433 155 L N -0.314 120.851 121.223 -0.096 0.000 2.046 155 L HA -0.236 4.104 4.340 0.000 0.000 0.208 155 L C 2.595 179.462 176.870 -0.007 0.000 1.077 155 L CA 1.748 56.557 54.840 -0.052 0.000 0.747 155 L CB -0.425 41.603 42.059 -0.051 0.000 0.896 155 L HN 0.243 nan 8.230 nan 0.000 0.432 156 Q N -0.870 118.928 119.800 -0.004 0.000 2.124 156 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 156 Q C 2.279 178.307 176.000 0.046 0.000 0.977 156 Q CA 1.723 57.535 55.803 0.015 0.000 0.850 156 Q CB -0.242 28.504 28.738 0.013 0.000 0.901 156 Q HN 0.533 nan 8.270 nan 0.000 0.429 157 L N -0.009 121.256 121.223 0.070 0.000 2.093 157 L HA -0.163 4.177 4.340 0.000 0.000 0.208 157 L C 2.506 179.500 176.870 0.207 0.000 1.085 157 L CA 0.888 55.833 54.840 0.175 0.000 0.755 157 L CB -0.565 41.560 42.059 0.110 0.000 0.904 157 L HN 0.203 nan 8.230 nan 0.000 0.435 158 A N -0.316 122.561 122.820 0.095 0.000 1.877 158 A HA -0.251 4.069 4.320 0.000 0.000 0.216 158 A C 2.189 179.819 177.584 0.076 0.000 1.186 158 A CA 1.513 53.602 52.037 0.086 0.000 0.620 158 A CB -0.499 18.524 19.000 0.038 0.000 0.822 158 A HN 0.476 nan 8.150 nan 0.000 0.443 159 Q N -1.008 118.817 119.800 0.043 0.000 2.364 159 Q HA -0.108 4.232 4.340 0.000 0.000 0.209 159 Q C 2.140 178.120 176.000 -0.033 0.000 0.977 159 Q CA 1.221 57.031 55.803 0.012 0.000 0.885 159 Q CB -0.069 28.674 28.738 0.007 0.000 0.941 159 Q HN 0.624 nan 8.270 nan 0.000 0.464 160 R N -1.163 119.298 120.500 -0.065 0.000 2.146 160 R HA 0.080 4.420 4.340 0.000 0.000 0.206 160 R C 0.732 176.753 176.300 -0.465 0.000 1.049 160 R CA 0.595 56.518 56.100 -0.295 0.000 1.029 160 R CB 0.429 30.476 30.300 -0.421 0.000 0.949 160 R HN 0.154 nan 8.270 nan 0.000 0.471 161 F N -0.344 119.611 119.950 0.008 0.000 2.661 161 F HA 0.355 4.881 4.527 -0.001 0.000 0.306 161 F C 0.964 176.773 175.800 0.015 0.000 1.094 161 F CA -0.558 57.449 58.000 0.011 0.000 1.254 161 F CB 1.144 40.147 39.000 0.006 0.000 1.040 161 F HN -0.079 nan 8.300 nan 0.000 0.562 162 G N 0.055 108.930 108.800 0.125 0.000 2.400 162 G HA2 0.501 4.461 3.960 0.000 0.000 0.333 162 G HA3 0.501 4.461 3.960 0.000 0.000 0.333 162 G C -0.610 174.321 174.900 0.052 0.000 1.143 162 G CA -0.389 44.766 45.100 0.090 0.000 0.914 162 G HN -0.061 nan 8.290 nan 0.000 0.480 163 T N 1.423 116.006 114.554 0.049 0.000 2.845 163 T HA 0.288 4.638 4.350 0.000 0.000 0.288 163 T C 0.239 174.956 174.700 0.028 0.000 0.980 163 T CA -0.283 61.837 62.100 0.033 0.000 1.071 163 T CB 1.462 70.350 68.868 0.033 0.000 0.941 163 T HN 0.485 nan 8.240 nan 0.000 0.487 164 Q N 2.100 121.913 119.800 0.020 0.000 2.281 164 Q HA 0.119 4.459 4.340 0.000 0.000 0.267 164 Q C 0.123 176.133 176.000 0.016 0.000 1.053 164 Q CA 0.321 56.135 55.803 0.018 0.000 0.905 164 Q CB 0.485 29.231 28.738 0.013 0.000 1.195 164 Q HN 0.611 nan 8.270 nan 0.000 0.398 165 E N 2.392 122.602 120.200 0.017 0.000 2.795 165 E HA 0.280 4.630 4.350 0.000 0.000 0.226 165 E C -0.588 176.018 176.600 0.010 0.000 1.088 165 E CA -0.460 55.948 56.400 0.014 0.000 0.812 165 E CB 0.305 30.015 29.700 0.017 0.000 1.328 165 E HN 0.859 nan 8.360 nan 0.000 0.410 166 G N 2.424 111.228 108.800 0.007 0.000 2.415 166 G HA2 -0.192 3.768 3.960 0.000 0.000 0.283 166 G HA3 -0.192 3.768 3.960 0.000 0.000 0.283 166 G C 0.877 175.777 174.900 0.000 0.000 1.014 166 G CA 0.250 45.352 45.100 0.002 0.000 1.323 166 G HN 1.261 nan 8.290 nan 0.000 0.502 167 G N -1.377 107.424 108.800 0.002 0.000 2.186 167 G HA2 0.170 4.130 3.960 0.000 0.000 0.266 167 G HA3 0.170 4.130 3.960 0.000 0.000 0.266 167 G C 0.816 175.718 174.900 0.004 0.000 0.982 167 G CA 1.538 46.638 45.100 0.000 0.000 0.670 167 G HN 2.511 nan 8.290 nan 0.000 0.533 168 A N -1.122 121.704 122.820 0.010 0.000 2.437 168 A HA 0.912 5.233 4.320 0.000 0.000 0.292 168 A C -0.582 177.019 177.584 0.028 0.000 1.173 168 A CA -0.743 51.306 52.037 0.019 0.000 0.785 168 A CB 1.319 20.328 19.000 0.014 0.000 1.351 168 A HN 0.735 nan 8.150 nan 0.000 0.431 169 L N 0.907 122.153 121.223 0.039 0.000 2.325 169 L HA 0.560 4.900 4.340 0.000 0.000 0.281 169 L C 0.203 177.102 176.870 0.048 0.000 1.004 169 L CA -0.375 54.491 54.840 0.043 0.000 0.823 169 L CB 1.672 43.761 42.059 0.050 0.000 1.236 169 L HN 0.810 nan 8.230 nan 0.000 0.415 170 R N 3.067 123.596 120.500 0.047 0.000 2.229 170 R HA 0.582 4.922 4.340 0.000 0.000 0.328 170 R C -1.463 174.878 176.300 0.068 0.000 1.009 170 R CA -0.442 55.690 56.100 0.053 0.000 0.864 170 R CB 1.269 31.594 30.300 0.042 0.000 1.085 170 R HN 0.403 nan 8.270 nan 0.000 0.453 171 V N 4.885 124.847 119.914 0.081 0.000 2.326 171 V HA 0.253 4.373 4.120 0.000 0.000 0.281 171 V C -0.329 175.840 176.094 0.125 0.000 1.015 171 V CA -0.601 61.762 62.300 0.104 0.000 0.823 171 V CB 1.583 33.464 31.823 0.097 0.000 1.009 171 V HN 0.846 nan 8.190 nan 0.000 0.436 172 T N 5.685 120.300 114.554 0.102 0.000 2.806 172 T HA 0.499 4.849 4.350 0.000 0.000 0.290 172 T C -0.239 174.518 174.700 0.094 0.000 0.966 172 T CA -0.257 61.885 62.100 0.070 0.000 1.060 172 T CB 0.297 69.177 68.868 0.020 0.000 0.927 172 T HN 0.863 nan 8.240 nan 0.000 0.485 173 H N 0.803 119.870 119.070 -0.005 0.000 2.855 173 H HA 0.583 5.139 4.556 -0.000 0.000 0.363 173 H C -1.393 173.926 175.328 -0.015 0.000 1.185 173 H CA -1.127 54.909 56.048 -0.020 0.000 1.174 173 H CB 1.863 31.603 29.762 -0.037 0.000 1.857 173 H HN 0.449 nan 8.280 nan 0.000 0.565 174 D N 1.303 121.717 120.400 0.023 0.000 2.963 174 D HA 0.306 4.946 4.640 0.000 0.000 0.361 174 D C -0.939 175.404 176.300 0.072 0.000 1.317 174 D CA -0.155 53.828 54.000 -0.029 0.000 0.832 174 D CB -0.422 40.366 40.800 -0.020 0.000 1.135 174 D HN 0.397 nan 8.370 nan 0.000 0.476 175 L N 0.562 121.937 121.223 0.253 0.000 2.346 175 L HA 0.531 4.871 4.340 0.000 0.000 0.274 175 L C 0.887 177.852 176.870 0.159 0.000 1.007 175 L CA -0.933 54.019 54.840 0.186 0.000 0.818 175 L CB 2.024 44.165 42.059 0.136 0.000 1.284 175 L HN 0.070 nan 8.230 nan 0.000 0.424 176 T N -2.157 112.440 114.554 0.070 0.000 2.849 176 T HA 0.122 4.472 4.350 0.000 0.000 0.284 176 T C 0.845 175.568 174.700 0.039 0.000 1.004 176 T CA -0.726 61.404 62.100 0.051 0.000 1.021 176 T CB 1.112 69.994 68.868 0.024 0.000 1.013 176 T HN 0.503 nan 8.240 nan 0.000 0.527 177 Q N 0.483 120.304 119.800 0.033 0.000 2.181 177 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 177 Q C 2.038 178.037 176.000 -0.002 0.000 0.980 177 Q CA 1.647 57.460 55.803 0.017 0.000 0.862 177 Q CB -0.225 28.525 28.738 0.019 0.000 0.905 177 Q HN 0.830 nan 8.270 nan 0.000 0.429 178 E N 0.475 120.674 120.200 -0.002 0.000 2.152 178 E HA -0.125 4.225 4.350 0.000 0.000 0.192 178 E C 1.763 178.350 176.600 -0.020 0.000 0.983 178 E CA 0.413 56.806 56.400 -0.011 0.000 0.818 178 E CB 0.158 29.853 29.700 -0.008 0.000 0.758 178 E HN 0.457 nan 8.360 nan 0.000 0.467 179 E N 0.480 120.669 120.200 -0.018 0.000 2.150 179 E HA -0.136 4.214 4.350 0.000 0.000 0.193 179 E C 2.055 178.623 176.600 -0.053 0.000 0.985 179 E CA 0.638 57.019 56.400 -0.031 0.000 0.814 179 E CB 0.017 29.706 29.700 -0.019 0.000 0.752 179 E HN 0.281 nan 8.360 nan 0.000 0.466 180 I N 0.996 121.531 120.570 -0.057 0.000 2.394 180 I HA -0.219 3.951 4.170 0.000 0.000 0.251 180 I C 2.480 178.556 176.117 -0.069 0.000 1.136 180 I CA 0.742 61.988 61.300 -0.089 0.000 1.425 180 I CB -0.234 37.702 38.000 -0.107 0.000 1.079 180 I HN 0.066 nan 8.210 nan 0.000 0.425 181 A N 0.271 123.063 122.820 -0.047 0.000 1.929 181 A HA -0.199 4.121 4.320 0.000 0.000 0.216 181 A C 2.260 179.817 177.584 -0.044 0.000 1.176 181 A CA 1.234 53.248 52.037 -0.039 0.000 0.628 181 A CB -0.453 18.531 19.000 -0.027 0.000 0.816 181 A HN 0.436 nan 8.150 nan 0.000 0.444 182 Q N -1.108 118.663 119.800 -0.048 0.000 2.167 182 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 182 Q C 1.999 177.958 176.000 -0.068 0.000 0.970 182 Q CA 1.193 56.964 55.803 -0.053 0.000 0.855 182 Q CB -0.241 28.465 28.738 -0.052 0.000 0.911 182 Q HN 0.594 nan 8.270 nan 0.000 0.438 183 L N -0.131 121.045 121.223 -0.078 0.000 2.027 183 L HA -0.116 4.224 4.340 0.000 0.000 0.206 183 L C 1.979 178.797 176.870 -0.087 0.000 1.074 183 L CA 1.473 56.254 54.840 -0.097 0.000 0.745 183 L CB -0.311 41.678 42.059 -0.117 0.000 0.898 183 L HN -0.040 nan 8.230 nan 0.000 0.433 184 V N 0.266 120.137 119.914 -0.072 0.000 2.591 184 V HA 0.161 4.281 4.120 0.000 0.000 0.249 184 V C 1.704 177.770 176.094 -0.047 0.000 1.053 184 V CA 1.029 63.295 62.300 -0.057 0.000 1.068 184 V CB -1.231 30.567 31.823 -0.043 0.000 0.689 184 V HN 0.733 nan 8.190 nan 0.000 0.462 185 G N -0.102 108.670 108.800 -0.047 0.000 2.204 185 G HA2 0.079 4.039 3.960 0.000 0.000 0.244 185 G HA3 0.079 4.039 3.960 0.000 0.000 0.244 185 G C -0.067 174.814 174.900 -0.031 0.000 1.062 185 G CA 0.346 45.422 45.100 -0.040 0.000 0.798 185 G HN 1.192 nan 8.290 nan 0.000 0.496 186 A N -0.785 122.018 122.820 -0.028 0.000 2.532 186 A HA 0.935 5.255 4.320 0.000 0.000 0.290 186 A C 0.532 178.103 177.584 -0.021 0.000 1.143 186 A CA 0.398 52.422 52.037 -0.022 0.000 0.728 186 A CB 0.815 19.805 19.000 -0.018 0.000 1.317 186 A HN 1.278 nan 8.150 nan 0.000 0.414 187 S N -0.025 115.665 115.700 -0.018 0.000 2.566 187 S HA 0.080 4.550 4.470 0.000 0.000 0.280 187 S C 1.450 176.041 174.600 -0.015 0.000 1.343 187 S CA -0.080 58.110 58.200 -0.016 0.000 1.036 187 S CB 0.486 63.676 63.200 -0.015 0.000 0.866 187 S HN 0.716 nan 8.310 nan 0.000 0.526 188 R N 1.219 121.711 120.500 -0.013 0.000 2.189 188 R HA -0.089 4.251 4.340 0.000 0.000 0.223 188 R C 1.492 177.788 176.300 -0.008 0.000 1.092 188 R CA 1.281 57.375 56.100 -0.011 0.000 0.989 188 R CB -0.060 30.235 30.300 -0.009 0.000 0.876 188 R HN 0.749 nan 8.270 nan 0.000 0.457 189 E N -0.903 119.291 120.200 -0.010 0.000 2.076 189 E HA -0.071 4.279 4.350 0.000 0.000 0.190 189 E C 1.714 178.307 176.600 -0.012 0.000 0.979 189 E CA 1.562 57.956 56.400 -0.010 0.000 0.807 189 E CB 0.075 29.768 29.700 -0.012 0.000 0.761 189 E HN 0.307 nan 8.360 nan 0.000 0.454 190 T N 1.061 115.606 114.554 -0.014 0.000 2.788 190 T HA -0.114 4.236 4.350 0.000 0.000 0.268 190 T C 2.149 176.844 174.700 -0.007 0.000 1.044 190 T CA 0.905 62.996 62.100 -0.016 0.000 1.139 190 T CB -0.177 68.681 68.868 -0.016 0.000 0.867 190 T HN -0.039 nan 8.240 nan 0.000 0.454 191 V N 2.331 122.244 119.914 -0.002 0.000 2.270 191 V HA -0.190 3.930 4.120 0.000 0.000 0.245 191 V C 2.193 178.299 176.094 0.021 0.000 1.043 191 V CA 1.752 64.059 62.300 0.010 0.000 1.014 191 V CB -0.768 31.054 31.823 -0.002 0.000 0.645 191 V HN 0.537 nan 8.190 nan 0.000 0.447 192 N N -0.229 118.477 118.700 0.011 0.000 2.289 192 N HA -0.205 4.535 4.740 0.000 0.000 0.184 192 N C 1.814 177.330 175.510 0.011 0.000 1.016 192 N CA 0.885 53.945 53.050 0.017 0.000 0.872 192 N CB -0.099 38.394 38.487 0.011 0.000 0.973 192 N HN 0.292 nan 8.380 nan 0.000 0.433 193 K N 1.192 121.588 120.400 -0.007 0.000 2.103 193 K HA 0.085 4.405 4.320 0.000 0.000 0.204 193 K C 1.776 178.344 176.600 -0.053 0.000 1.052 193 K CA 0.868 57.136 56.287 -0.031 0.000 0.945 193 K CB -0.154 32.321 32.500 -0.041 0.000 0.722 193 K HN 0.118 nan 8.250 nan 0.000 0.443 194 A N 0.274 123.074 122.820 -0.032 0.000 1.897 194 A HA -0.022 4.298 4.320 0.000 0.000 0.215 194 A C 2.102 179.711 177.584 0.042 0.000 1.181 194 A CA 1.115 53.114 52.037 -0.062 0.000 0.620 194 A CB -0.591 18.436 19.000 0.045 0.000 0.821 194 A HN 0.265 nan 8.150 nan 0.000 0.443 195 L N -0.589 120.718 121.223 0.140 0.000 2.083 195 L HA -0.185 4.155 4.340 0.000 0.000 0.209 195 L C 3.023 179.983 176.870 0.151 0.000 1.083 195 L CA 0.982 55.944 54.840 0.203 0.000 0.752 195 L CB -0.431 41.703 42.059 0.124 0.000 0.899 195 L HN 0.437 nan 8.230 nan 0.000 0.433 196 A N -0.237 122.626 122.820 0.071 0.000 1.969 196 A HA -0.269 4.051 4.320 0.000 0.000 0.218 196 A C 1.957 179.575 177.584 0.058 0.000 1.169 196 A CA 2.046 54.118 52.037 0.059 0.000 0.635 196 A CB -0.501 18.509 19.000 0.017 0.000 0.810 196 A HN 0.468 nan 8.150 nan 0.000 0.445 197 D N -1.563 118.815 120.400 -0.036 0.000 2.137 197 D HA -0.079 4.561 4.640 0.000 0.000 0.202 197 D C 1.477 177.768 176.300 -0.015 0.000 0.970 197 D CA 0.994 54.930 54.000 -0.108 0.000 0.837 197 D CB -0.237 40.375 40.800 -0.314 0.000 0.981 197 D HN 0.316 nan 8.370 nan 0.000 0.475 198 F N 0.927 120.943 119.950 0.111 0.000 2.186 198 F HA 0.119 4.646 4.527 0.000 0.000 0.299 198 F C 2.494 178.427 175.800 0.221 0.000 1.090 198 F CA 0.957 59.051 58.000 0.156 0.000 1.307 198 F CB -0.841 38.217 39.000 0.096 0.000 1.019 198 F HN 0.034 nan 8.300 nan 0.000 0.489 199 A N -1.021 122.000 122.820 0.336 0.000 1.930 199 A HA -0.247 4.073 4.320 0.000 0.000 0.217 199 A C 1.969 179.674 177.584 0.201 0.000 1.175 199 A CA 1.839 54.016 52.037 0.234 0.000 0.627 199 A CB -1.194 17.909 19.000 0.172 0.000 0.815 199 A HN 0.483 nan 8.150 nan 0.000 0.443 200 H N -0.146 118.993 119.070 0.116 0.000 2.421 200 H HA -0.022 4.534 4.556 -0.000 0.000 0.298 200 H C 1.798 177.187 175.328 0.101 0.000 1.087 200 H CA 1.855 57.951 56.048 0.079 0.000 1.330 200 H CB 0.024 29.812 29.762 0.044 0.000 1.388 200 H HN 0.434 nan 8.280 nan 0.000 0.526 201 R N -1.055 119.589 120.500 0.241 0.000 2.317 201 R HA 0.204 4.544 4.340 0.000 0.000 0.208 201 R C 1.097 177.450 176.300 0.088 0.000 0.914 201 R CA 0.529 56.765 56.100 0.227 0.000 1.060 201 R CB 0.672 31.259 30.300 0.477 0.000 1.015 201 R HN 0.456 nan 8.270 nan 0.000 0.498 202 G N -0.254 108.590 108.800 0.073 0.000 2.143 202 G HA2 -0.251 3.709 3.960 0.000 0.000 0.249 202 G HA3 -0.251 3.709 3.960 0.000 0.000 0.249 202 G C 0.362 175.221 174.900 -0.070 0.000 0.981 202 G CA 0.100 45.174 45.100 -0.044 0.000 0.665 202 G HN 0.464 nan 8.290 nan 0.000 0.528 203 W N -0.331 121.025 121.300 0.093 0.000 2.576 203 W HA 0.490 5.150 4.660 0.000 0.000 0.270 203 W C 0.998 177.548 176.519 0.051 0.000 1.255 203 W CA 0.190 57.584 57.345 0.082 0.000 1.314 203 W CB 0.403 29.948 29.460 0.142 0.000 1.101 203 W HN 0.114 nan 8.180 nan 0.000 0.595 204 I N 0.642 121.380 120.570 0.280 0.000 2.533 204 I HA 0.263 4.433 4.170 0.000 0.000 0.290 204 I C -0.418 175.775 176.117 0.127 0.000 1.056 204 I CA -1.365 60.044 61.300 0.181 0.000 1.057 204 I CB 1.844 39.962 38.000 0.196 0.000 1.240 204 I HN -0.210 nan 8.210 nan 0.000 0.423 205 R N 5.810 126.362 120.500 0.087 0.000 2.275 205 R HA 0.476 4.816 4.340 0.000 0.000 0.326 205 R C -1.373 174.967 176.300 0.068 0.000 0.973 205 R CA -0.672 55.468 56.100 0.067 0.000 0.854 205 R CB 0.955 31.281 30.300 0.043 0.000 1.156 205 R HN 0.483 nan 8.270 nan 0.000 0.487 206 L N 4.734 126.001 121.223 0.074 0.000 2.334 206 L HA 0.282 4.622 4.340 0.000 0.000 0.286 206 L C -0.644 176.264 176.870 0.063 0.000 1.108 206 L CA 0.441 55.326 54.840 0.076 0.000 0.875 206 L CB 0.618 42.726 42.059 0.082 0.000 1.246 206 L HN 0.639 nan 8.230 nan 0.000 0.439 207 E N 2.780 123.016 120.200 0.060 0.000 2.227 207 E HA 0.492 4.842 4.350 0.000 0.000 0.268 207 E C 0.028 176.655 176.600 0.044 0.000 0.990 207 E CA -0.918 55.508 56.400 0.043 0.000 0.856 207 E CB 0.951 30.669 29.700 0.030 0.000 1.159 207 E HN 0.699 nan 8.360 nan 0.000 0.401 208 G N 1.352 110.166 108.800 0.024 0.000 2.254 208 G HA2 -0.023 3.937 3.960 0.000 0.000 0.253 208 G HA3 -0.023 3.937 3.960 0.000 0.000 0.253 208 G C 0.270 175.144 174.900 -0.045 0.000 1.246 208 G CA 0.302 45.406 45.100 0.006 0.000 0.946 208 G HN 0.664 nan 8.290 nan 0.000 0.474 209 K N -0.807 119.523 120.400 -0.116 0.000 3.604 209 K HA -0.200 4.120 4.320 0.000 0.000 0.271 209 K C 0.694 177.107 176.600 -0.311 0.000 1.180 209 K CA 1.397 57.464 56.287 -0.367 0.000 1.017 209 K CB -1.613 30.754 32.500 -0.222 0.000 1.292 209 K HN 1.121 nan 8.250 nan 0.000 0.501 210 S N -0.741 114.949 115.700 -0.017 0.000 2.638 210 S HA 0.779 5.250 4.470 0.000 0.000 0.274 210 S C -0.666 174.015 174.600 0.135 0.000 1.157 210 S CA -0.737 57.517 58.200 0.090 0.000 0.826 210 S CB 3.161 66.382 63.200 0.036 0.000 1.139 210 S HN -0.006 nan 8.310 nan 0.000 0.474 211 V N 1.422 121.408 119.914 0.120 0.000 2.686 211 V HA 0.584 4.704 4.120 0.000 0.000 0.306 211 V C -1.243 174.891 176.094 0.068 0.000 1.065 211 V CA -0.623 61.730 62.300 0.088 0.000 0.894 211 V CB 1.529 33.393 31.823 0.068 0.000 1.004 211 V HN 0.897 nan 8.190 nan 0.000 0.424 212 L N 5.966 127.225 121.223 0.061 0.000 2.262 212 L HA 0.660 5.000 4.340 0.000 0.000 0.288 212 L C -0.692 176.214 176.870 0.061 0.000 1.035 212 L CA 0.207 55.078 54.840 0.053 0.000 0.820 212 L CB 0.824 42.907 42.059 0.041 0.000 1.204 212 L HN 0.522 nan 8.230 nan 0.000 0.424 213 I N 3.499 124.107 120.570 0.062 0.000 2.385 213 I HA 0.385 4.555 4.170 0.000 0.000 0.294 213 I C 0.864 177.036 176.117 0.091 0.000 0.988 213 I CA 0.152 61.504 61.300 0.087 0.000 1.265 213 I CB 1.642 39.684 38.000 0.070 0.000 1.388 213 I HN 0.639 nan 8.210 nan 0.000 0.480 214 S N 0.000 115.777 115.700 0.128 0.000 2.498 214 S HA 0.000 4.470 4.470 0.000 0.000 0.327 214 S CA 0.000 58.230 58.200 0.051 0.000 1.107 214 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 214 S HN 0.000 nan 8.310 nan 0.000 0.517