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 1sos_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.035 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 0.112 114.694 114.554 0.047 0.000 2.987 2 T HA 0.300 4.650 4.350 -0.000 0.000 0.248 2 T C 0.361 175.118 174.700 0.096 0.000 0.997 2 T CA 0.914 63.055 62.100 0.068 0.000 1.013 2 T CB 0.040 68.946 68.868 0.064 0.000 1.077 2 T HN 0.565 nan 8.240 nan 0.000 0.483 3 K N 0.657 121.108 120.400 0.086 0.000 2.464 3 K HA 0.805 5.125 4.320 -0.000 0.000 0.253 3 K C -1.308 175.339 176.600 0.079 0.000 0.933 3 K CA -0.679 55.671 56.287 0.105 0.000 0.801 3 K CB 2.761 35.321 32.500 0.100 0.000 1.271 3 K HN 0.177 nan 8.250 nan 0.000 0.430 4 A N 1.237 124.123 122.820 0.109 0.000 2.530 4 A HA 0.882 5.202 4.320 -0.000 0.000 0.288 4 A C -1.621 176.043 177.584 0.133 0.000 1.172 4 A CA -0.747 51.346 52.037 0.094 0.000 0.733 4 A CB 2.051 21.072 19.000 0.035 0.000 1.320 4 A HN 0.408 nan 8.150 nan 0.000 0.419 5 V N -1.169 118.810 119.914 0.108 0.000 3.120 5 V HA 0.836 4.956 4.120 -0.000 0.000 0.303 5 V C -1.238 174.911 176.094 0.091 0.000 1.238 5 V CA 0.233 62.577 62.300 0.073 0.000 1.008 5 V CB 2.072 33.887 31.823 -0.013 0.000 1.064 5 V HN 2.238 nan 8.190 nan 0.000 0.434 6 A N 3.957 126.828 122.820 0.084 0.000 2.402 6 A HA 0.730 5.050 4.320 -0.000 0.000 0.291 6 A C -1.125 176.472 177.584 0.021 0.000 1.051 6 A CA -0.096 51.982 52.037 0.068 0.000 0.716 6 A CB 1.694 20.775 19.000 0.135 0.000 1.223 6 A HN 1.809 nan 8.150 nan 0.000 0.425 7 V N 5.182 125.098 119.914 0.003 0.000 2.406 7 V HA 0.587 4.707 4.120 -0.000 0.000 0.272 7 V C -0.479 175.612 176.094 -0.006 0.000 1.043 7 V CA -0.412 61.883 62.300 -0.008 0.000 0.915 7 V CB 0.421 32.237 31.823 -0.012 0.000 0.988 7 V HN 0.677 nan 8.190 nan 0.000 0.466 8 L N 7.835 129.055 121.223 -0.005 0.000 2.312 8 L HA 0.693 5.033 4.340 -0.000 0.000 0.281 8 L C 0.072 176.930 176.870 -0.019 0.000 1.070 8 L CA -0.551 54.283 54.840 -0.011 0.000 0.805 8 L CB 1.095 43.155 42.059 0.001 0.000 1.174 8 L HN 0.527 nan 8.230 nan 0.000 0.434 9 K N 1.644 122.029 120.400 -0.025 0.000 2.512 9 K HA 0.804 5.124 4.320 -0.000 0.000 0.263 9 K C -0.272 176.309 176.600 -0.031 0.000 0.966 9 K CA -0.601 55.671 56.287 -0.025 0.000 0.851 9 K CB 2.549 35.037 32.500 -0.021 0.000 1.395 9 K HN 0.766 nan 8.250 nan 0.000 0.440 10 G N -0.236 108.546 108.800 -0.029 0.000 2.871 10 G HA2 0.287 4.247 3.960 -0.000 0.000 0.282 10 G HA3 0.287 4.247 3.960 -0.000 0.000 0.282 10 G C -1.164 173.722 174.900 -0.023 0.000 1.212 10 G CA -0.421 44.660 45.100 -0.031 0.000 0.812 10 G HN 0.424 nan 8.290 nan 0.000 0.547 11 D N 0.538 120.926 120.400 -0.019 0.000 2.643 11 D HA 0.369 5.009 4.640 -0.000 0.000 0.244 11 D C 0.715 177.008 176.300 -0.011 0.000 1.257 11 D CA 0.283 54.275 54.000 -0.013 0.000 0.831 11 D CB 1.243 42.037 40.800 -0.010 0.000 1.043 11 D HN 0.527 nan 8.370 nan 0.000 0.488 12 G N 1.308 110.099 108.800 -0.015 0.000 3.135 12 G HA2 0.393 4.352 3.960 -0.000 0.000 0.278 12 G HA3 0.393 4.352 3.960 -0.000 0.000 0.278 12 G C -1.930 172.960 174.900 -0.016 0.000 1.302 12 G CA -0.655 44.438 45.100 -0.013 0.000 0.880 12 G HN -0.182 nan 8.290 nan 0.000 0.574 13 P HA 0.166 nan 4.420 nan 0.000 0.245 13 P C 0.187 177.470 177.300 -0.030 0.000 1.206 13 P CA 0.088 63.175 63.100 -0.020 0.000 0.781 13 P CB 0.346 32.036 31.700 -0.017 0.000 0.994 14 V N 2.735 122.626 119.914 -0.037 0.000 2.530 14 V HA 0.218 4.337 4.120 -0.000 0.000 0.282 14 V C 0.415 176.485 176.094 -0.040 0.000 1.048 14 V CA 0.168 62.438 62.300 -0.050 0.000 0.997 14 V CB 0.404 32.188 31.823 -0.065 0.000 0.987 14 V HN 0.322 nan 8.190 nan 0.000 0.477 15 Q N 3.774 123.551 119.800 -0.038 0.000 2.479 15 Q HA 0.768 5.108 4.340 -0.000 0.000 0.276 15 Q C -0.690 175.292 176.000 -0.029 0.000 0.989 15 Q CA -0.797 54.988 55.803 -0.029 0.000 0.864 15 Q CB 2.404 31.127 28.738 -0.024 0.000 1.444 15 Q HN 0.862 nan 8.270 nan 0.000 0.388 16 G N 0.825 109.611 108.800 -0.023 0.000 2.451 16 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 16 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 16 G C -1.908 172.976 174.900 -0.027 0.000 1.427 16 G CA -0.829 44.255 45.100 -0.027 0.000 0.792 16 G HN 0.560 nan 8.290 nan 0.000 0.498 17 I N 0.716 121.259 120.570 -0.045 0.000 2.465 17 I HA 0.491 4.661 4.170 -0.000 0.000 0.291 17 I C -0.762 175.280 176.117 -0.124 0.000 1.014 17 I CA -0.878 60.382 61.300 -0.066 0.000 1.093 17 I CB 1.940 39.903 38.000 -0.062 0.000 1.267 17 I HN 0.178 nan 8.210 nan 0.000 0.431 18 I N 5.292 125.770 120.570 -0.154 0.000 2.509 18 I HA 0.388 4.557 4.170 -0.000 0.000 0.293 18 I C -0.661 175.169 176.117 -0.479 0.000 1.020 18 I CA -0.718 60.398 61.300 -0.307 0.000 1.088 18 I CB 1.887 39.795 38.000 -0.153 0.000 1.267 18 I HN 0.571 nan 8.210 nan 0.000 0.430 19 N N 5.020 123.202 118.700 -0.863 0.000 2.319 19 N HA 0.689 5.429 4.740 -0.000 0.000 0.305 19 N C -1.409 173.490 175.510 -1.018 0.000 1.103 19 N CA -0.349 52.145 53.050 -0.926 0.000 0.815 19 N CB 1.992 39.581 38.487 -1.497 0.000 1.288 19 N HN 0.227 nan 8.380 nan 0.000 0.493 20 F N 0.161 119.900 119.950 -0.353 0.000 2.551 20 F HA 0.476 5.003 4.527 -0.000 0.000 0.316 20 F C -0.026 175.792 175.800 0.030 0.000 1.089 20 F CA -0.678 57.264 58.000 -0.098 0.000 0.915 20 F CB 2.105 41.085 39.000 -0.033 0.000 1.186 20 F HN 0.324 nan 8.300 nan 0.000 0.456 21 E N 2.540 122.964 120.200 0.374 0.000 2.311 21 E HA 0.280 4.630 4.350 -0.000 0.000 0.281 21 E C -1.903 174.848 176.600 0.251 0.000 0.905 21 E CA -0.661 55.934 56.400 0.326 0.000 0.778 21 E CB 2.026 32.013 29.700 0.478 0.000 1.240 21 E HN 0.737 nan 8.360 nan 0.000 0.410 22 Q N 4.535 124.441 119.800 0.176 0.000 2.303 22 Q HA 0.262 4.602 4.340 -0.000 0.000 0.267 22 Q C -0.224 175.834 176.000 0.097 0.000 1.011 22 Q CA -0.570 55.310 55.803 0.129 0.000 0.740 22 Q CB 0.956 29.762 28.738 0.113 0.000 1.250 22 Q HN 0.475 nan 8.270 nan 0.000 0.458 23 K N 1.931 122.380 120.400 0.081 0.000 2.352 23 K HA 0.222 4.541 4.320 -0.000 0.000 0.194 23 K C 0.077 176.706 176.600 0.048 0.000 1.038 23 K CA 0.199 56.523 56.287 0.062 0.000 1.023 23 K CB 0.857 33.388 32.500 0.052 0.000 0.840 23 K HN 0.426 nan 8.250 nan 0.000 0.519 24 E N 1.417 121.645 120.200 0.047 0.000 2.222 24 E HA 0.140 4.490 4.350 -0.000 0.000 0.267 24 E C 0.139 176.762 176.600 0.039 0.000 0.884 24 E CA -0.109 56.313 56.400 0.037 0.000 0.764 24 E CB 2.003 31.722 29.700 0.033 0.000 1.169 24 E HN 0.049 nan 8.360 nan 0.000 0.413 25 S N 2.198 117.916 115.700 0.031 0.000 2.547 25 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 25 S C 0.514 175.130 174.600 0.028 0.000 0.980 25 S CA 0.615 58.832 58.200 0.030 0.000 0.941 25 S CB -0.444 62.769 63.200 0.021 0.000 0.763 25 S HN 0.467 nan 8.310 nan 0.000 0.532 26 N N 0.321 119.037 118.700 0.027 0.000 2.733 26 N HA 0.574 5.314 4.740 -0.000 0.000 0.271 26 N C -0.346 175.183 175.510 0.031 0.000 1.720 26 N CA -0.292 52.772 53.050 0.024 0.000 0.803 26 N CB 0.819 39.312 38.487 0.011 0.000 1.208 26 N HN 0.279 nan 8.380 nan 0.000 0.498 27 G N 0.084 108.910 108.800 0.044 0.000 2.708 27 G HA2 0.703 4.663 3.960 -0.000 0.000 0.289 27 G HA3 0.703 4.663 3.960 -0.000 0.000 0.289 27 G C -3.277 171.663 174.900 0.067 0.000 1.416 27 G CA -1.455 43.675 45.100 0.050 0.000 0.829 27 G HN 0.119 nan 8.290 nan 0.000 0.480 28 P HA 0.422 nan 4.420 nan 0.000 0.276 28 P C -0.658 176.712 177.300 0.116 0.000 1.244 28 P CA -0.384 62.770 63.100 0.090 0.000 0.801 28 P CB 1.988 33.734 31.700 0.076 0.000 1.006 29 V N 3.747 123.751 119.914 0.150 0.000 2.347 29 V HA 0.164 4.284 4.120 -0.000 0.000 0.280 29 V C 0.641 176.879 176.094 0.240 0.000 1.021 29 V CA -0.704 61.720 62.300 0.207 0.000 0.847 29 V CB 0.912 32.873 31.823 0.231 0.000 0.990 29 V HN 0.419 nan 8.190 nan 0.000 0.444 30 K N 4.059 124.617 120.400 0.262 0.000 2.378 30 K HA 0.244 4.564 4.320 -0.000 0.000 0.288 30 K C -0.251 176.585 176.600 0.392 0.000 1.057 30 K CA 0.041 56.513 56.287 0.307 0.000 0.971 30 K CB 1.511 34.203 32.500 0.319 0.000 0.975 30 K HN 0.547 nan 8.250 nan 0.000 0.475 31 V N 4.435 124.504 119.914 0.260 0.000 2.398 31 V HA 0.735 4.855 4.120 -0.000 0.000 0.286 31 V C -1.228 174.924 176.094 0.098 0.000 1.026 31 V CA -0.518 61.750 62.300 -0.054 0.000 0.868 31 V CB 0.307 32.035 31.823 -0.158 0.000 0.982 31 V HN 0.819 nan 8.190 nan 0.000 0.443 32 W N 4.478 125.654 121.300 -0.206 0.000 3.062 32 W HA 1.013 5.673 4.660 -0.000 0.000 0.336 32 W C -0.335 176.097 176.519 -0.146 0.000 1.224 32 W CA -0.343 56.917 57.345 -0.142 0.000 1.159 32 W CB 1.067 30.474 29.460 -0.088 0.000 1.454 32 W HN 1.133 nan 8.180 nan 0.000 0.569 33 G N 0.108 108.871 108.800 -0.063 0.000 2.333 33 G HA2 0.420 4.380 3.960 -0.000 0.000 0.288 33 G HA3 0.420 4.380 3.960 -0.000 0.000 0.288 33 G C -1.852 173.018 174.900 -0.049 0.000 1.286 33 G CA -0.673 44.345 45.100 -0.136 0.000 0.865 33 G HN 0.709 nan 8.290 nan 0.000 0.506 34 S N -0.989 114.677 115.700 -0.056 0.000 2.536 34 S HA 0.844 5.314 4.470 -0.000 0.000 0.298 34 S C -0.549 174.014 174.600 -0.062 0.000 1.083 34 S CA -0.580 57.592 58.200 -0.048 0.000 0.995 34 S CB 1.008 64.194 63.200 -0.024 0.000 1.058 34 S HN 0.564 nan 8.310 nan 0.000 0.488 35 I N 3.013 123.541 120.570 -0.071 0.000 2.647 35 I HA 0.513 4.683 4.170 -0.000 0.000 0.295 35 I C -0.502 175.576 176.117 -0.064 0.000 1.078 35 I CA -0.857 60.404 61.300 -0.066 0.000 1.048 35 I CB 2.286 40.236 38.000 -0.083 0.000 1.239 35 I HN 0.575 nan 8.210 nan 0.000 0.421 36 K N 2.560 122.927 120.400 -0.056 0.000 2.395 36 K HA 0.815 5.135 4.320 -0.000 0.000 0.245 36 K C 0.389 176.954 176.600 -0.059 0.000 1.017 36 K CA -0.387 55.870 56.287 -0.050 0.000 0.852 36 K CB 2.019 34.499 32.500 -0.034 0.000 1.311 36 K HN 0.760 nan 8.250 nan 0.000 0.452 37 G N 0.591 109.361 108.800 -0.050 0.000 2.176 37 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.252 37 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.252 37 G C -0.470 174.388 174.900 -0.070 0.000 1.024 37 G CA 0.120 45.191 45.100 -0.047 0.000 0.755 37 G HN 0.237 nan 8.290 nan 0.000 0.507 38 L N 1.127 122.289 121.223 -0.102 0.000 2.360 38 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 38 L C 1.482 178.330 176.870 -0.037 0.000 1.057 38 L CA 0.169 54.902 54.840 -0.179 0.000 0.803 38 L CB 0.866 42.685 42.059 -0.400 0.000 1.207 38 L HN 0.437 nan 8.230 nan 0.000 0.445 39 T N -1.399 113.192 114.554 0.061 0.000 2.918 39 T HA 0.139 4.489 4.350 -0.000 0.000 0.302 39 T C 0.240 175.068 174.700 0.212 0.000 1.045 39 T CA -0.677 61.503 62.100 0.133 0.000 1.114 39 T CB 0.888 69.848 68.868 0.153 0.000 0.965 39 T HN 0.587 nan 8.240 nan 0.000 0.540 40 E N 1.041 121.310 120.200 0.115 0.000 2.415 40 E HA 0.409 4.759 4.350 -0.000 0.000 0.263 40 E C 0.794 177.443 176.600 0.080 0.000 0.995 40 E CA 0.675 57.129 56.400 0.090 0.000 0.915 40 E CB -0.540 29.187 29.700 0.046 0.000 0.951 40 E HN 1.117 nan 8.360 nan 0.000 0.449 41 G N 2.549 111.393 108.800 0.073 0.000 2.297 41 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 41 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 41 G C -1.495 173.400 174.900 -0.008 0.000 1.267 41 G CA -0.577 44.526 45.100 0.005 0.000 1.127 41 G HN 0.461 nan 8.290 nan 0.000 0.498 42 L N 1.968 123.115 121.223 -0.126 0.000 2.350 42 L HA 0.660 5.000 4.340 -0.000 0.000 0.275 42 L C 0.172 176.808 176.870 -0.389 0.000 1.099 42 L CA -0.342 54.423 54.840 -0.126 0.000 0.808 42 L CB 0.843 42.858 42.059 -0.073 0.000 1.149 42 L HN 0.627 nan 8.230 nan 0.000 0.442 43 H N 1.730 120.824 119.070 0.040 0.000 3.096 43 H HA 0.249 4.805 4.556 -0.000 0.000 0.335 43 H C 0.092 175.473 175.328 0.087 0.000 0.990 43 H CA -0.748 55.341 56.048 0.068 0.000 1.393 43 H CB 1.727 31.526 29.762 0.061 0.000 1.742 43 H HN 0.725 nan 8.280 nan 0.000 0.501 44 G N 2.600 111.497 108.800 0.162 0.000 2.202 44 G HA2 0.042 4.002 3.960 -0.000 0.000 0.251 44 G HA3 0.042 4.002 3.960 -0.000 0.000 0.251 44 G C -0.626 174.272 174.900 -0.003 0.000 1.219 44 G CA 0.162 45.275 45.100 0.022 0.000 0.943 44 G HN 0.346 nan 8.290 nan 0.000 0.465 45 F N 3.623 123.433 119.950 -0.233 0.000 2.375 45 F HA 0.542 5.069 4.527 -0.000 0.000 0.361 45 F C 0.294 176.023 175.800 -0.117 0.000 1.117 45 F CA -0.992 56.941 58.000 -0.112 0.000 1.037 45 F CB 0.965 39.971 39.000 0.009 0.000 1.192 45 F HN 0.615 nan 8.300 nan 0.000 0.452 46 H N 2.335 121.390 119.070 -0.026 0.000 2.985 46 H HA 0.690 5.245 4.556 -0.000 0.000 0.360 46 H C -1.355 173.966 175.328 -0.011 0.000 1.221 46 H CA -1.438 54.581 56.048 -0.048 0.000 1.121 46 H CB 2.087 31.772 29.762 -0.128 0.000 1.854 46 H HN 0.224 nan 8.280 nan 0.000 0.551 47 V N 1.893 121.898 119.914 0.151 0.000 2.459 47 V HA 0.214 4.334 4.120 -0.000 0.000 0.295 47 V C -0.216 176.014 176.094 0.227 0.000 1.029 47 V CA -0.570 61.806 62.300 0.127 0.000 0.874 47 V CB 1.112 32.965 31.823 0.050 0.000 0.985 47 V HN 0.708 nan 8.190 nan 0.000 0.438 48 H N 2.167 121.271 119.070 0.057 0.000 2.616 48 H HA 0.323 4.879 4.556 -0.000 0.000 0.353 48 H C 0.592 175.867 175.328 -0.089 0.000 1.170 48 H CA -0.610 55.480 56.048 0.070 0.000 1.212 48 H CB 2.647 32.468 29.762 0.099 0.000 1.653 48 H HN 0.714 nan 8.280 nan 0.000 0.537 49 E N 1.551 121.657 120.200 -0.157 0.000 2.118 49 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 49 E C -0.501 175.782 176.600 -0.527 0.000 0.992 49 E CA 1.224 57.345 56.400 -0.465 0.000 0.804 49 E CB 0.305 29.453 29.700 -0.921 0.000 0.741 49 E HN 0.212 nan 8.360 nan 0.000 0.458 50 F N -1.554 118.403 119.950 0.012 0.000 2.546 50 F HA 0.410 4.937 4.527 -0.000 0.000 0.320 50 F C 0.962 176.741 175.800 -0.034 0.000 1.076 50 F CA -0.951 57.034 58.000 -0.025 0.000 0.928 50 F CB 1.701 40.698 39.000 -0.004 0.000 1.189 50 F HN -0.241 nan 8.300 nan 0.000 0.465 51 G N 0.431 109.327 108.800 0.160 0.000 3.474 51 G HA2 0.038 3.998 3.960 -0.000 0.000 0.269 51 G HA3 0.038 3.998 3.960 -0.000 0.000 0.269 51 G C -0.590 174.343 174.900 0.055 0.000 1.339 51 G CA -0.082 45.055 45.100 0.061 0.000 1.258 51 G HN 0.477 nan 8.290 nan 0.000 0.560 52 D N 0.297 120.751 120.400 0.090 0.000 2.412 52 D HA 0.134 4.774 4.640 -0.000 0.000 0.224 52 D C 0.156 176.475 176.300 0.033 0.000 1.093 52 D CA -0.392 53.627 54.000 0.031 0.000 0.850 52 D CB 0.232 41.025 40.800 -0.010 0.000 1.046 52 D HN 0.186 nan 8.370 nan 0.000 0.507 53 N N 2.059 120.765 118.700 0.009 0.000 2.389 53 N HA 0.005 4.745 4.740 -0.000 0.000 0.260 53 N C 1.234 176.741 175.510 -0.005 0.000 1.191 53 N CA -0.045 53.006 53.050 0.003 0.000 0.885 53 N CB 0.782 39.267 38.487 -0.005 0.000 1.162 53 N HN 0.418 nan 8.380 nan 0.000 0.512 54 T N -2.571 111.978 114.554 -0.008 0.000 2.812 54 T HA -0.009 4.341 4.350 -0.000 0.000 0.264 54 T C 1.577 176.272 174.700 -0.009 0.000 1.042 54 T CA 0.449 62.541 62.100 -0.012 0.000 1.140 54 T CB -0.029 68.828 68.868 -0.019 0.000 0.870 54 T HN 0.081 nan 8.240 nan 0.000 0.445 55 A N 1.385 124.202 122.820 -0.005 0.000 2.734 55 A HA 0.675 4.995 4.320 -0.000 0.000 0.279 55 A C 1.418 179.001 177.584 -0.001 0.000 1.386 55 A CA 0.142 52.178 52.037 -0.001 0.000 0.987 55 A CB -1.577 17.425 19.000 0.004 0.000 1.041 55 A HN 1.201 nan 8.150 nan 0.000 0.569 56 G N -1.023 107.773 108.800 -0.006 0.000 2.569 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.259 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.259 56 G C 1.004 175.896 174.900 -0.014 0.000 1.263 56 G CA -0.056 45.037 45.100 -0.012 0.000 0.928 56 G HN 0.747 nan 8.290 nan 0.000 0.572 57 c N 0.531 119.113 118.600 -0.030 0.000 2.432 57 c HA 0.086 4.656 4.570 -0.000 0.000 0.282 57 c C 3.151 177.225 174.090 -0.027 0.000 1.388 57 c CA 1.921 58.220 56.329 -0.051 0.000 1.777 57 c CB -1.670 40.780 42.510 -0.099 0.000 1.882 57 c HN 0.845 nan 8.230 nan 0.000 0.520 58 T N 1.406 115.961 114.554 0.001 0.000 2.788 58 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 58 T C 1.792 176.532 174.700 0.068 0.000 1.044 58 T CA 1.914 64.034 62.100 0.034 0.000 1.139 58 T CB -0.360 68.525 68.868 0.029 0.000 0.867 58 T HN 0.747 nan 8.240 nan 0.000 0.454 59 S N 1.550 117.286 115.700 0.061 0.000 2.607 59 S HA 0.330 4.800 4.470 -0.000 0.000 0.224 59 S C 2.228 176.941 174.600 0.187 0.000 0.969 59 S CA 0.358 58.615 58.200 0.094 0.000 0.927 59 S CB -0.386 62.838 63.200 0.040 0.000 0.772 59 S HN 0.516 nan 8.310 nan 0.000 0.533 60 A N 1.730 124.644 122.820 0.157 0.000 2.076 60 A HA 0.410 4.730 4.320 -0.000 0.000 0.220 60 A C 1.617 179.369 177.584 0.280 0.000 1.160 60 A CA 1.017 53.170 52.037 0.194 0.000 0.653 60 A CB -1.244 17.801 19.000 0.076 0.000 0.801 60 A HN 1.422 nan 8.150 nan 0.000 0.455 61 G N -1.492 107.484 108.800 0.292 0.000 2.627 61 G HA2 -0.090 3.869 3.960 -0.000 0.000 0.214 61 G HA3 -0.090 3.869 3.960 -0.000 0.000 0.214 61 G C -2.444 172.533 174.900 0.128 0.000 1.331 61 G CA -0.266 44.972 45.100 0.230 0.000 0.891 61 G HN 0.535 nan 8.290 nan 0.000 0.539 62 P HA 0.246 nan 4.420 nan 0.000 0.297 62 P C -0.202 176.875 177.300 -0.371 0.000 1.303 62 P CA -0.258 62.713 63.100 -0.214 0.000 0.753 62 P CB 0.367 31.937 31.700 -0.218 0.000 1.281 63 H N -1.290 117.454 119.070 -0.545 0.000 2.764 63 H HA 0.104 4.660 4.556 -0.000 0.000 0.341 63 H C 0.074 175.186 175.328 -0.361 0.000 1.072 63 H CA -0.726 55.000 56.048 -0.537 0.000 1.444 63 H CB -0.051 29.429 29.762 -0.471 0.000 1.458 63 H HN 0.262 nan 8.280 nan 0.000 0.572 64 F N 3.529 123.346 119.950 -0.223 0.000 2.571 64 F HA -0.040 4.487 4.527 -0.000 0.000 0.390 64 F C 0.194 175.866 175.800 -0.213 0.000 1.043 64 F CA -0.376 57.488 58.000 -0.227 0.000 1.164 64 F CB -0.071 38.825 39.000 -0.174 0.000 1.049 64 F HN 0.493 nan 8.300 nan 0.000 0.552 65 N N 8.081 126.476 118.700 -0.507 0.000 2.703 65 N HA 0.304 5.044 4.740 -0.000 0.000 0.283 65 N C -2.059 173.191 175.510 -0.434 0.000 1.851 65 N CA -1.677 51.098 53.050 -0.459 0.000 0.826 65 N CB 0.422 38.690 38.487 -0.365 0.000 1.239 65 N HN 0.300 nan 8.380 nan 0.000 0.495 66 P HA -0.054 nan 4.420 nan 0.000 0.228 66 P C 0.454 177.658 177.300 -0.162 0.000 1.151 66 P CA 0.798 63.704 63.100 -0.323 0.000 0.770 66 P CB 0.437 31.943 31.700 -0.324 0.000 0.786 67 L N -1.216 119.908 121.223 -0.165 0.000 2.910 67 L HA 0.228 4.568 4.340 -0.000 0.000 0.252 67 L C 0.395 177.234 176.870 -0.051 0.000 1.195 67 L CA -0.294 54.504 54.840 -0.069 0.000 1.003 67 L CB -0.461 41.569 42.059 -0.048 0.000 1.328 67 L HN -0.244 nan 8.230 nan 0.000 0.540 68 S N 1.379 117.044 115.700 -0.059 0.000 3.378 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.365 68 S C 0.699 175.303 174.600 0.005 0.000 0.951 68 S CA 0.669 58.855 58.200 -0.023 0.000 1.274 68 S CB -1.021 62.166 63.200 -0.021 0.000 0.915 68 S HN 0.427 nan 8.310 nan 0.000 0.513 69 R N 0.617 121.137 120.500 0.035 0.000 2.893 69 R HA 0.579 4.919 4.340 -0.000 0.000 0.223 69 R C 0.341 176.669 176.300 0.047 0.000 1.433 69 R CA -0.752 55.357 56.100 0.016 0.000 1.063 69 R CB 0.606 30.889 30.300 -0.029 0.000 1.758 69 R HN 0.249 nan 8.270 nan 0.000 0.524 70 K N -0.022 120.336 120.400 -0.069 0.000 2.238 70 K HA 0.243 4.563 4.320 -0.000 0.000 0.239 70 K C -0.594 175.733 176.600 -0.455 0.000 0.987 70 K CA -0.813 55.393 56.287 -0.135 0.000 0.857 70 K CB 1.135 33.594 32.500 -0.068 0.000 1.154 70 K HN 0.392 nan 8.250 nan 0.000 0.439 71 H N -0.404 118.274 119.070 -0.652 0.000 3.038 71 H HA 0.206 4.762 4.556 -0.000 0.000 0.338 71 H C 0.069 175.209 175.328 -0.314 0.000 1.041 71 H CA 1.652 57.324 56.048 -0.627 0.000 1.394 71 H CB 0.426 30.021 29.762 -0.278 0.000 1.357 71 H HN 0.692 nan 8.280 nan 0.000 0.600 72 G N 1.620 109.945 108.800 -0.791 0.000 2.682 72 G HA2 0.503 4.463 3.960 -0.000 0.000 0.303 72 G HA3 0.503 4.463 3.960 -0.000 0.000 0.303 72 G C -0.407 174.204 174.900 -0.481 0.000 1.341 72 G CA -0.428 44.414 45.100 -0.430 0.000 0.784 72 G HN 0.877 nan 8.290 nan 0.000 0.497 73 G N -1.028 107.642 108.800 -0.218 0.000 2.535 73 G HA2 0.599 4.559 3.960 -0.000 0.000 0.303 73 G HA3 0.599 4.559 3.960 -0.000 0.000 0.303 73 G C -1.107 173.732 174.900 -0.101 0.000 1.237 73 G CA -0.935 44.091 45.100 -0.123 0.000 0.986 73 G HN 0.368 nan 8.290 nan 0.000 0.494 74 P HA -0.005 nan 4.420 nan 0.000 0.223 74 P C 0.863 178.157 177.300 -0.010 0.000 1.151 74 P CA 1.022 64.117 63.100 -0.010 0.000 0.787 74 P CB 0.325 32.050 31.700 0.042 0.000 0.788 75 K N -0.458 119.934 120.400 -0.013 0.000 2.437 75 K HA 0.106 4.426 4.320 -0.000 0.000 0.198 75 K C -0.124 176.462 176.600 -0.023 0.000 1.024 75 K CA -0.036 56.246 56.287 -0.009 0.000 1.148 75 K CB 0.085 32.583 32.500 -0.002 0.000 0.860 75 K HN 0.180 nan 8.250 nan 0.000 0.515 76 D N 0.788 121.161 120.400 -0.045 0.000 2.268 76 D HA 0.101 4.741 4.640 -0.000 0.000 0.249 76 D C 0.818 177.086 176.300 -0.053 0.000 1.008 76 D CA -0.381 53.586 54.000 -0.054 0.000 0.939 76 D CB 1.381 42.131 40.800 -0.083 0.000 1.170 76 D HN -0.087 nan 8.370 nan 0.000 0.468 77 E N 0.055 120.228 120.200 -0.045 0.000 2.112 77 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 77 E C 0.042 176.606 176.600 -0.060 0.000 0.979 77 E CA 0.743 57.119 56.400 -0.040 0.000 0.814 77 E CB 0.284 29.967 29.700 -0.028 0.000 0.762 77 E HN 0.269 nan 8.360 nan 0.000 0.460 78 E N 1.100 121.255 120.200 -0.075 0.000 1.993 78 E HA 0.123 4.473 4.350 -0.000 0.000 0.271 78 E C -1.032 175.474 176.600 -0.158 0.000 1.008 78 E CA -0.276 56.066 56.400 -0.097 0.000 0.814 78 E CB 0.136 29.788 29.700 -0.079 0.000 1.098 78 E HN 0.072 nan 8.360 nan 0.000 0.407 79 R N 1.385 121.777 120.500 -0.180 0.000 2.664 79 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 79 R C -1.112 175.063 176.300 -0.208 0.000 1.046 79 R CA -0.853 55.081 56.100 -0.276 0.000 0.885 79 R CB 0.377 30.545 30.300 -0.220 0.000 1.254 79 R HN 0.329 nan 8.270 nan 0.000 0.465 80 H N 0.123 119.088 119.070 -0.175 0.000 2.607 80 H HA 0.144 4.700 4.556 -0.000 0.000 0.367 80 H C 0.864 176.053 175.328 -0.231 0.000 1.181 80 H CA -0.582 55.352 56.048 -0.189 0.000 1.402 80 H CB 1.316 31.005 29.762 -0.122 0.000 1.474 80 H HN 0.278 nan 8.280 nan 0.000 0.596 81 V N 2.079 121.858 119.914 -0.224 0.000 2.392 81 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 81 V C 2.220 178.273 176.094 -0.068 0.000 1.059 81 V CA 2.377 64.519 62.300 -0.264 0.000 1.051 81 V CB -0.666 30.787 31.823 -0.616 0.000 0.658 81 V HN 1.071 nan 8.190 nan 0.000 0.455 82 G N -0.812 107.982 108.800 -0.010 0.000 3.124 82 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.212 82 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.212 82 G C 0.049 174.938 174.900 -0.017 0.000 1.181 82 G CA -0.124 45.007 45.100 0.052 0.000 0.803 82 G HN 0.429 nan 8.290 nan 0.000 0.529 83 D N 0.736 121.108 120.400 -0.047 0.000 2.441 83 D HA 0.247 4.887 4.640 -0.000 0.000 0.221 83 D C 1.038 177.363 176.300 0.041 0.000 1.156 83 D CA -0.130 53.824 54.000 -0.077 0.000 0.896 83 D CB 1.374 42.013 40.800 -0.268 0.000 1.028 83 D HN 0.087 nan 8.370 nan 0.000 0.509 84 L N 1.390 122.720 121.223 0.177 0.000 2.667 84 L HA 0.234 4.574 4.340 -0.000 0.000 0.232 84 L C 1.539 178.557 176.870 0.248 0.000 1.138 84 L CA -0.164 54.806 54.840 0.218 0.000 0.921 84 L CB -0.197 42.029 42.059 0.278 0.000 1.180 84 L HN 0.551 nan 8.230 nan 0.000 0.487 85 G N 0.903 109.843 108.800 0.234 0.000 2.509 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.259 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.259 85 G C -0.253 174.779 174.900 0.220 0.000 1.169 85 G CA -0.315 44.903 45.100 0.197 0.000 0.953 85 G HN 0.297 nan 8.290 nan 0.000 0.563 86 N N -0.260 118.530 118.700 0.150 0.000 2.312 86 N HA 0.654 5.394 4.740 -0.000 0.000 0.296 86 N C -0.043 175.496 175.510 0.049 0.000 1.193 86 N CA 0.210 53.331 53.050 0.118 0.000 0.773 86 N CB 2.312 40.845 38.487 0.077 0.000 1.435 86 N HN 1.269 nan 8.380 nan 0.000 0.484 87 V N -1.937 117.978 119.914 0.001 0.000 2.994 87 V HA 0.738 4.858 4.120 -0.000 0.000 0.318 87 V C -0.035 176.056 176.094 -0.004 0.000 1.085 87 V CA -0.509 61.727 62.300 -0.106 0.000 0.998 87 V CB 1.645 33.270 31.823 -0.329 0.000 1.063 87 V HN 0.581 nan 8.190 nan 0.000 0.447 88 T N 2.544 117.087 114.554 -0.018 0.000 2.809 88 T HA 0.735 5.084 4.350 -0.000 0.000 0.296 88 T C 0.006 174.719 174.700 0.023 0.000 1.015 88 T CA 0.105 62.218 62.100 0.023 0.000 0.954 88 T CB 1.035 69.905 68.868 0.004 0.000 0.950 88 T HN 1.288 nan 8.240 nan 0.000 0.450 89 A N 3.724 126.590 122.820 0.076 0.000 2.320 89 A HA 0.573 4.893 4.320 -0.000 0.000 0.287 89 A C 0.469 178.075 177.584 0.036 0.000 1.181 89 A CA -0.875 51.188 52.037 0.043 0.000 0.831 89 A CB 0.073 19.109 19.000 0.060 0.000 1.102 89 A HN 0.868 nan 8.150 nan 0.000 0.513 90 D N 1.884 122.292 120.400 0.013 0.000 2.380 90 D HA 0.060 4.700 4.640 -0.000 0.000 0.254 90 D C 1.179 177.488 176.300 0.015 0.000 1.288 90 D CA 0.037 54.044 54.000 0.011 0.000 1.008 90 D CB 0.383 41.185 40.800 0.002 0.000 1.099 90 D HN 0.557 nan 8.370 nan 0.000 0.537 91 K N -0.885 119.522 120.400 0.012 0.000 2.152 91 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 91 K C 0.475 177.080 176.600 0.009 0.000 1.048 91 K CA 1.294 57.589 56.287 0.012 0.000 0.933 91 K CB -0.326 32.179 32.500 0.008 0.000 0.721 91 K HN 0.268 nan 8.250 nan 0.000 0.447 92 D N 0.759 121.162 120.400 0.004 0.000 2.352 92 D HA 0.017 4.657 4.640 -0.000 0.000 0.232 92 D C 0.897 177.195 176.300 -0.003 0.000 1.055 92 D CA 1.053 55.054 54.000 0.000 0.000 0.891 92 D CB 0.337 41.135 40.800 -0.003 0.000 0.897 92 D HN 0.582 nan 8.370 nan 0.000 0.529 93 G N 0.488 109.289 108.800 0.001 0.000 2.153 93 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 93 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 93 G C 0.293 175.177 174.900 -0.026 0.000 0.994 93 G CA 0.167 45.263 45.100 -0.007 0.000 0.698 93 G HN 0.303 nan 8.290 nan 0.000 0.521 94 V N 0.471 120.372 119.914 -0.021 0.000 2.427 94 V HA 0.765 4.885 4.120 -0.000 0.000 0.286 94 V C 0.595 176.667 176.094 -0.037 0.000 1.034 94 V CA -0.128 62.152 62.300 -0.032 0.000 0.893 94 V CB 1.756 33.566 31.823 -0.023 0.000 0.982 94 V HN 1.117 nan 8.190 nan 0.000 0.452 95 A N 3.751 126.535 122.820 -0.060 0.000 2.273 95 A HA 0.533 4.853 4.320 -0.000 0.000 0.320 95 A C -0.350 177.184 177.584 -0.083 0.000 1.358 95 A CA -0.642 51.349 52.037 -0.075 0.000 0.910 95 A CB 0.032 18.963 19.000 -0.116 0.000 1.159 95 A HN 0.771 nan 8.150 nan 0.000 0.526 96 D N 2.460 122.825 120.400 -0.058 0.000 2.325 96 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 96 D C 0.229 176.490 176.300 -0.064 0.000 1.196 96 D CA 0.308 54.283 54.000 -0.042 0.000 0.866 96 D CB 1.887 42.678 40.800 -0.015 0.000 1.101 96 D HN 0.407 nan 8.370 nan 0.000 0.476 97 V N 0.611 120.473 119.914 -0.086 0.000 2.612 97 V HA 0.678 4.798 4.120 -0.000 0.000 0.301 97 V C -0.325 175.768 176.094 -0.002 0.000 1.046 97 V CA -0.274 61.954 62.300 -0.121 0.000 0.946 97 V CB 2.021 33.640 31.823 -0.340 0.000 1.003 97 V HN 0.363 nan 8.190 nan 0.000 0.459 98 S N 5.575 121.278 115.700 0.004 0.000 2.707 98 S HA 0.767 5.237 4.470 -0.000 0.000 0.303 98 S C -0.805 173.830 174.600 0.060 0.000 1.132 98 S CA -0.445 57.793 58.200 0.064 0.000 1.046 98 S CB 0.796 64.013 63.200 0.029 0.000 1.004 98 S HN 0.745 nan 8.310 nan 0.000 0.483 99 I N 2.592 123.225 120.570 0.105 0.000 2.686 99 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 99 I C -0.451 175.745 176.117 0.131 0.000 1.114 99 I CA -0.600 60.767 61.300 0.111 0.000 1.038 99 I CB 2.373 40.465 38.000 0.154 0.000 1.238 99 I HN 0.504 nan 8.210 nan 0.000 0.420 100 E N 4.256 124.521 120.200 0.108 0.000 2.176 100 E HA 0.450 4.799 4.350 -0.000 0.000 0.267 100 E C -1.787 174.882 176.600 0.114 0.000 0.893 100 E CA -0.503 55.965 56.400 0.114 0.000 0.761 100 E CB 1.898 31.645 29.700 0.078 0.000 1.133 100 E HN 0.540 nan 8.360 nan 0.000 0.409 101 D N 1.786 122.266 120.400 0.135 0.000 2.671 101 D HA 0.319 4.959 4.640 -0.000 0.000 0.232 101 D C -0.470 175.895 176.300 0.108 0.000 1.114 101 D CA -0.521 53.551 54.000 0.120 0.000 0.858 101 D CB 2.160 43.047 40.800 0.144 0.000 1.544 101 D HN 0.252 nan 8.370 nan 0.000 0.471 102 S N 0.744 116.496 115.700 0.086 0.000 2.523 102 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 102 S C 1.404 176.059 174.600 0.092 0.000 0.996 102 S CA -0.169 58.080 58.200 0.081 0.000 0.921 102 S CB 0.500 63.737 63.200 0.061 0.000 0.829 102 S HN 0.401 nan 8.310 nan 0.000 0.495 103 V N 2.396 122.363 119.914 0.090 0.000 2.685 103 V HA 0.224 4.344 4.120 -0.000 0.000 0.244 103 V C 1.022 177.194 176.094 0.129 0.000 1.054 103 V CA 0.390 62.751 62.300 0.103 0.000 1.076 103 V CB -0.405 31.440 31.823 0.036 0.000 0.725 103 V HN 0.517 nan 8.190 nan 0.000 0.467 104 I N -1.218 119.418 120.570 0.109 0.000 2.823 104 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 104 I C 0.078 176.277 176.117 0.136 0.000 1.091 104 I CA 0.419 61.792 61.300 0.121 0.000 1.365 104 I CB 1.086 39.147 38.000 0.102 0.000 1.427 104 I HN 0.102 nan 8.210 nan 0.000 0.583 105 S N 3.008 118.784 115.700 0.127 0.000 2.607 105 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 105 S C 0.000 174.622 174.600 0.036 0.000 1.148 105 S CA -0.895 57.363 58.200 0.097 0.000 0.833 105 S CB 1.710 64.981 63.200 0.119 0.000 1.130 105 S HN 0.725 nan 8.310 nan 0.000 0.470 106 L N 2.102 123.338 121.223 0.021 0.000 2.607 106 L HA 0.338 4.678 4.340 -0.000 0.000 0.228 106 L C 0.087 176.955 176.870 -0.004 0.000 1.123 106 L CA 0.026 54.855 54.840 -0.019 0.000 0.890 106 L CB 0.021 42.080 42.059 -0.000 0.000 1.103 106 L HN 0.655 nan 8.230 nan 0.000 0.468 107 S N -1.425 114.288 115.700 0.021 0.000 2.570 107 S HA 0.829 5.299 4.470 -0.000 0.000 0.270 107 S C -0.130 174.490 174.600 0.034 0.000 1.149 107 S CA -0.279 57.933 58.200 0.020 0.000 0.837 107 S CB 2.342 65.552 63.200 0.017 0.000 1.124 107 S HN 0.288 nan 8.310 nan 0.000 0.465 108 G N 1.253 110.070 108.800 0.028 0.000 2.728 108 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.294 108 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.294 108 G C -0.196 174.744 174.900 0.065 0.000 1.342 108 G CA 0.171 45.286 45.100 0.026 0.000 0.866 108 G HN 0.692 nan 8.290 nan 0.000 0.534 109 D N -0.356 120.080 120.400 0.059 0.000 2.158 109 D HA -0.086 4.554 4.640 -0.000 0.000 0.197 109 D C 1.653 178.187 176.300 0.391 0.000 0.995 109 D CA 1.750 55.848 54.000 0.163 0.000 0.846 109 D CB -0.230 40.643 40.800 0.121 0.000 0.941 109 D HN 0.661 nan 8.370 nan 0.000 0.456 110 H N -0.310 118.853 119.070 0.155 0.000 2.555 110 H HA 0.159 4.715 4.556 -0.000 0.000 0.283 110 H C 0.556 176.023 175.328 0.232 0.000 1.037 110 H CA -0.552 55.641 56.048 0.242 0.000 1.169 110 H CB 0.336 30.166 29.762 0.115 0.000 1.375 110 H HN -0.092 nan 8.280 nan 0.000 0.582 111 S N 1.438 117.266 115.700 0.213 0.000 2.562 111 S HA 0.054 4.524 4.470 -0.000 0.000 0.281 111 S C 1.227 175.760 174.600 -0.112 0.000 1.333 111 S CA -0.645 57.579 58.200 0.039 0.000 1.052 111 S CB 0.286 63.484 63.200 -0.003 0.000 0.884 111 S HN 0.522 nan 8.310 nan 0.000 0.506 112 I N 2.639 123.098 120.570 -0.183 0.000 3.914 112 I HA 0.426 4.596 4.170 -0.000 0.000 0.333 112 I C -0.355 175.572 176.117 -0.317 0.000 1.449 112 I CA -0.609 60.494 61.300 -0.329 0.000 1.135 112 I CB 0.044 37.851 38.000 -0.322 0.000 1.073 112 I HN 0.340 nan 8.210 nan 0.000 0.401 113 I N 3.399 123.831 120.570 -0.230 0.000 2.556 113 I HA 0.205 4.375 4.170 -0.000 0.000 0.284 113 I C 1.496 177.517 176.117 -0.160 0.000 1.114 113 I CA 0.926 62.121 61.300 -0.175 0.000 1.418 113 I CB 0.155 38.087 38.000 -0.113 0.000 1.394 113 I HN 0.604 nan 8.210 nan 0.000 0.552 114 G N 6.016 114.739 108.800 -0.129 0.000 2.143 114 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 114 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 114 G C 0.522 175.362 174.900 -0.100 0.000 0.981 114 G CA -0.117 44.928 45.100 -0.092 0.000 0.665 114 G HN 0.604 nan 8.290 nan 0.000 0.528 115 R N -0.966 119.441 120.500 -0.154 0.000 3.006 115 R HA 0.737 5.077 4.340 -0.000 0.000 0.235 115 R C -0.601 175.640 176.300 -0.099 0.000 1.362 115 R CA -0.449 55.560 56.100 -0.152 0.000 1.067 115 R CB 0.915 31.030 30.300 -0.308 0.000 1.396 115 R HN 0.113 nan 8.270 nan 0.000 0.504 116 T N 1.643 116.163 114.554 -0.056 0.000 2.792 116 T HA 0.295 4.645 4.350 -0.000 0.000 0.280 116 T C -0.933 173.748 174.700 -0.031 0.000 0.990 116 T CA -0.601 61.480 62.100 -0.032 0.000 0.960 116 T CB 1.155 70.021 68.868 -0.003 0.000 0.939 116 T HN 0.133 nan 8.240 nan 0.000 0.439 117 L N 5.103 126.294 121.223 -0.054 0.000 2.305 117 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 117 L C -0.764 176.021 176.870 -0.142 0.000 1.085 117 L CA -0.003 54.780 54.840 -0.094 0.000 0.813 117 L CB 0.709 42.727 42.059 -0.068 0.000 1.157 117 L HN 0.425 nan 8.230 nan 0.000 0.436 118 V N 5.587 125.387 119.914 -0.191 0.000 2.604 118 V HA 0.524 4.644 4.120 -0.000 0.000 0.305 118 V C -0.663 175.314 176.094 -0.194 0.000 1.043 118 V CA -0.778 61.349 62.300 -0.287 0.000 0.888 118 V CB 2.033 33.485 31.823 -0.617 0.000 0.995 118 V HN 0.541 nan 8.190 nan 0.000 0.429 119 V N 4.738 124.576 119.914 -0.126 0.000 2.448 119 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 119 V C -0.376 175.685 176.094 -0.054 0.000 1.025 119 V CA -0.258 62.075 62.300 0.054 0.000 0.859 119 V CB 1.355 33.276 31.823 0.163 0.000 0.988 119 V HN 0.912 nan 8.190 nan 0.000 0.431 120 H N 3.428 122.549 119.070 0.086 0.000 2.517 120 H HA 0.303 4.859 4.556 -0.000 0.000 0.346 120 H C 0.639 176.104 175.328 0.228 0.000 1.222 120 H CA 0.151 56.270 56.048 0.117 0.000 1.314 120 H CB 2.014 31.843 29.762 0.113 0.000 1.609 120 H HN 0.839 nan 8.280 nan 0.000 0.571 121 E N 1.055 121.461 120.200 0.344 0.000 2.047 121 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 121 E C -0.224 176.526 176.600 0.250 0.000 0.987 121 E CA 1.042 57.616 56.400 0.289 0.000 0.799 121 E CB 0.390 30.198 29.700 0.180 0.000 0.752 121 E HN 0.394 nan 8.360 nan 0.000 0.449 122 K N -0.385 120.104 120.400 0.148 0.000 2.280 122 K HA 0.548 4.868 4.320 -0.000 0.000 0.234 122 K C -0.806 175.777 176.600 -0.028 0.000 1.028 122 K CA -0.631 55.654 56.287 -0.004 0.000 0.882 122 K CB 1.605 34.116 32.500 0.019 0.000 1.194 122 K HN 0.062 nan 8.250 nan 0.000 0.458 123 A N 1.222 123.993 122.820 -0.081 0.000 2.462 123 A HA 0.045 4.365 4.320 -0.000 0.000 0.243 123 A C -0.442 177.160 177.584 0.029 0.000 1.076 123 A CA 0.060 52.076 52.037 -0.035 0.000 0.773 123 A CB 0.082 19.055 19.000 -0.045 0.000 1.010 123 A HN 0.687 nan 8.150 nan 0.000 0.493 124 D N 0.734 121.183 120.400 0.082 0.000 2.198 124 D HA 0.282 4.921 4.640 -0.000 0.000 0.245 124 D C 0.174 176.541 176.300 0.112 0.000 1.079 124 D CA -0.408 53.674 54.000 0.137 0.000 0.854 124 D CB 1.229 42.199 40.800 0.285 0.000 1.148 124 D HN 0.484 nan 8.370 nan 0.000 0.456 125 D N 3.193 123.648 120.400 0.090 0.000 2.328 125 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 125 D C 0.960 177.313 176.300 0.089 0.000 1.066 125 D CA -0.174 53.868 54.000 0.070 0.000 0.861 125 D CB -0.720 40.104 40.800 0.040 0.000 0.912 125 D HN 0.533 nan 8.370 nan 0.000 0.521 126 L N -1.125 120.190 121.223 0.153 0.000 3.843 126 L HA -0.214 4.126 4.340 -0.000 0.000 0.411 126 L C 1.333 178.258 176.870 0.092 0.000 1.205 126 L CA 0.253 55.161 54.840 0.114 0.000 0.945 126 L CB -2.194 39.888 42.059 0.038 0.000 1.929 126 L HN 0.408 nan 8.230 nan 0.000 0.934 127 G N -0.872 108.036 108.800 0.181 0.000 2.159 127 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.256 127 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.256 127 G C 0.552 175.476 174.900 0.040 0.000 0.977 127 G CA 0.533 45.700 45.100 0.112 0.000 0.652 127 G HN 0.503 nan 8.290 nan 0.000 0.531 128 K N 0.177 120.599 120.400 0.036 0.000 2.498 128 K HA 0.369 4.689 4.320 -0.000 0.000 0.207 128 K C 1.861 178.470 176.600 0.015 0.000 1.033 128 K CA 0.340 56.638 56.287 0.017 0.000 1.138 128 K CB 0.603 33.112 32.500 0.014 0.000 0.860 128 K HN 0.271 nan 8.250 nan 0.000 0.490 129 G N 0.068 108.878 108.800 0.016 0.000 3.088 129 G HA2 0.119 4.079 3.960 -0.000 0.000 0.217 129 G HA3 0.119 4.079 3.960 -0.000 0.000 0.217 129 G C 0.877 175.779 174.900 0.004 0.000 1.159 129 G CA 0.132 45.237 45.100 0.009 0.000 0.760 129 G HN 0.340 nan 8.290 nan 0.000 0.550 130 G N 0.584 109.386 108.800 0.003 0.000 2.225 130 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 130 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 130 G C 0.126 175.025 174.900 -0.002 0.000 1.024 130 G CA 0.593 45.693 45.100 0.000 0.000 0.784 130 G HN 1.108 nan 8.290 nan 0.000 0.507 131 N N -1.806 116.892 118.700 -0.003 0.000 2.647 131 N HA 0.355 5.095 4.740 -0.000 0.000 0.266 131 N C 0.585 176.089 175.510 -0.009 0.000 1.373 131 N CA -0.442 52.605 53.050 -0.005 0.000 0.807 131 N CB 0.542 39.025 38.487 -0.005 0.000 1.513 131 N HN 0.057 nan 8.380 nan 0.000 0.505 132 E N -0.165 120.029 120.200 -0.010 0.000 2.070 132 E HA -0.257 4.092 4.350 -0.000 0.000 0.197 132 E C 0.655 177.242 176.600 -0.021 0.000 1.004 132 E CA 1.721 58.114 56.400 -0.012 0.000 0.805 132 E CB 0.086 29.779 29.700 -0.011 0.000 0.744 132 E HN 0.691 nan 8.360 nan 0.000 0.451 133 E N 0.149 120.333 120.200 -0.026 0.000 2.204 133 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 133 E C 1.900 178.458 176.600 -0.069 0.000 0.989 133 E CA 0.879 57.252 56.400 -0.045 0.000 0.824 133 E CB -0.223 29.457 29.700 -0.034 0.000 0.756 133 E HN 0.043 nan 8.360 nan 0.000 0.477 134 S N -0.974 114.699 115.700 -0.045 0.000 2.383 134 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 134 S C 1.740 176.319 174.600 -0.035 0.000 1.030 134 S CA 1.939 60.115 58.200 -0.040 0.000 1.002 134 S CB -0.473 62.723 63.200 -0.006 0.000 0.829 134 S HN 0.573 nan 8.310 nan 0.000 0.467 135 T N -1.582 112.965 114.554 -0.012 0.000 3.107 135 T HA 0.330 4.680 4.350 -0.000 0.000 0.249 135 T C 1.189 175.913 174.700 0.040 0.000 1.096 135 T CA -0.110 62.004 62.100 0.024 0.000 1.012 135 T CB 0.169 69.040 68.868 0.007 0.000 0.977 135 T HN 0.368 nan 8.240 nan 0.000 0.527 136 K N 1.141 121.527 120.400 -0.024 0.000 2.354 136 K HA 0.122 4.442 4.320 -0.000 0.000 0.210 136 K C 2.059 178.553 176.600 -0.176 0.000 1.184 136 K CA 1.015 57.292 56.287 -0.017 0.000 0.880 136 K CB 0.331 32.790 32.500 -0.068 0.000 1.328 136 K HN 0.373 nan 8.250 nan 0.000 0.466 137 T N -2.817 111.538 114.554 -0.332 0.000 3.043 137 T HA 0.244 4.594 4.350 -0.000 0.000 0.272 137 T C 1.197 175.530 174.700 -0.612 0.000 0.990 137 T CA 0.486 62.304 62.100 -0.470 0.000 0.897 137 T CB 0.981 69.692 68.868 -0.261 0.000 1.111 137 T HN 0.363 nan 8.240 nan 0.000 0.529 138 G N 2.585 110.997 108.800 -0.646 0.000 2.148 138 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 138 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 138 G C 0.406 175.241 174.900 -0.108 0.000 0.981 138 G CA 0.076 44.980 45.100 -0.327 0.000 0.670 138 G HN 0.660 nan 8.290 nan 0.000 0.528 139 N N -2.189 116.448 118.700 -0.104 0.000 2.747 139 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 139 N C 1.339 176.839 175.510 -0.017 0.000 1.107 139 N CA 1.441 54.466 53.050 -0.042 0.000 0.707 139 N CB -1.373 37.102 38.487 -0.019 0.000 1.054 139 N HN 1.573 nan 8.380 nan 0.000 0.555 140 A N -0.126 122.672 122.820 -0.036 0.000 2.238 140 A HA 0.441 4.761 4.320 -0.000 0.000 0.208 140 A C 1.629 179.252 177.584 0.066 0.000 1.177 140 A CA 1.621 53.647 52.037 -0.018 0.000 0.804 140 A CB -0.179 18.740 19.000 -0.135 0.000 0.823 140 A HN 1.106 nan 8.150 nan 0.000 0.482 141 G N -0.525 108.323 108.800 0.081 0.000 2.547 141 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.271 141 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.271 141 G C 0.346 175.409 174.900 0.273 0.000 1.209 141 G CA -0.015 45.168 45.100 0.139 0.000 0.959 141 G HN 0.866 nan 8.290 nan 0.000 0.563 142 S N 0.641 116.470 115.700 0.214 0.000 2.584 142 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 142 S C 0.829 175.512 174.600 0.139 0.000 1.346 142 S CA -0.124 58.176 58.200 0.167 0.000 1.018 142 S CB 0.593 63.849 63.200 0.093 0.000 0.899 142 S HN 0.601 nan 8.310 nan 0.000 0.542 143 R N 2.221 122.704 120.500 -0.029 0.000 2.296 143 R HA 0.234 4.574 4.340 -0.000 0.000 0.327 143 R C 0.483 176.707 176.300 -0.126 0.000 1.137 143 R CA -0.163 55.792 56.100 -0.241 0.000 1.020 143 R CB -0.025 30.144 30.300 -0.219 0.000 1.110 143 R HN 0.575 nan 8.270 nan 0.000 0.499 144 L N 1.163 122.329 121.223 -0.096 0.000 2.179 144 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 144 L C 0.860 177.690 176.870 -0.067 0.000 1.096 144 L CA 0.636 55.445 54.840 -0.052 0.000 0.779 144 L CB 0.047 42.087 42.059 -0.032 0.000 0.922 144 L HN 0.540 nan 8.230 nan 0.000 0.443 145 A N -0.992 121.772 122.820 -0.093 0.000 2.589 145 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 145 A C -1.006 176.519 177.584 -0.099 0.000 1.062 145 A CA -0.682 51.309 52.037 -0.077 0.000 0.686 145 A CB 1.129 20.098 19.000 -0.052 0.000 1.282 145 A HN 0.218 nan 8.150 nan 0.000 0.404 146 c N -0.474 118.075 118.600 -0.084 0.000 3.323 146 c HA 1.075 5.645 4.570 -0.000 0.000 0.324 146 c C 0.145 174.204 174.090 -0.051 0.000 1.428 146 c CA -0.095 56.181 56.329 -0.089 0.000 1.368 146 c CB 1.255 43.687 42.510 -0.129 0.000 1.731 146 c HN 2.402 nan 8.230 nan 0.000 0.455 147 G N -0.027 108.750 108.800 -0.039 0.000 2.703 147 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 147 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 147 G C -1.505 173.384 174.900 -0.019 0.000 1.451 147 G CA -0.466 44.621 45.100 -0.021 0.000 0.869 147 G HN 1.231 nan 8.290 nan 0.000 0.516 148 V N 1.594 121.497 119.914 -0.018 0.000 2.686 148 V HA 0.255 4.375 4.120 -0.000 0.000 0.295 148 V C 0.659 176.736 176.094 -0.029 0.000 1.055 148 V CA -0.199 62.086 62.300 -0.026 0.000 1.050 148 V CB 1.219 33.029 31.823 -0.021 0.000 0.984 148 V HN 0.534 nan 8.190 nan 0.000 0.482 149 I N 4.196 124.729 120.570 -0.062 0.000 2.337 149 I HA 0.463 4.633 4.170 -0.000 0.000 0.291 149 I C 0.907 176.980 176.117 -0.073 0.000 1.046 149 I CA 0.438 61.690 61.300 -0.079 0.000 1.324 149 I CB 0.626 38.498 38.000 -0.214 0.000 1.409 149 I HN 0.747 nan 8.210 nan 0.000 0.494 150 G N 6.384 115.162 108.800 -0.036 0.000 2.568 150 G HA2 0.697 4.657 3.960 -0.000 0.000 0.313 150 G HA3 0.697 4.657 3.960 -0.000 0.000 0.313 150 G C -0.487 174.401 174.900 -0.019 0.000 1.227 150 G CA -0.864 44.218 45.100 -0.031 0.000 0.979 150 G HN 0.466 nan 8.290 nan 0.000 0.486 151 I N 0.999 121.559 120.570 -0.016 0.000 2.588 151 I HA 0.388 4.558 4.170 -0.000 0.000 0.283 151 I C 0.869 176.991 176.117 0.008 0.000 1.119 151 I CA 0.089 61.386 61.300 -0.004 0.000 1.419 151 I CB 1.124 39.121 38.000 -0.005 0.000 1.394 151 I HN 0.530 nan 8.210 nan 0.000 0.562 152 A N 5.348 128.180 122.820 0.019 0.000 2.387 152 A HA 0.675 4.994 4.320 -0.000 0.000 0.298 152 A C -0.575 177.027 177.584 0.029 0.000 1.165 152 A CA -0.565 51.485 52.037 0.022 0.000 0.814 152 A CB 1.518 20.532 19.000 0.023 0.000 1.357 152 A HN 0.614 nan 8.150 nan 0.000 0.443 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481