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 1jhf_1_A DATA FIRST_RESID 2 DATA SEQUENCE KALTARQQEV FDLIRDHISQ TGMPPTRAEI AQRLGFRSPN AAEEHLKALA DATA SEQUENCE RKGVIEIVSG ASRGIRLLQE EEEGLPLVGR VAADEPLLAQ QHIEGHYQVD DATA SEQUENCE PSLFKPNADF LLRVSGMSMK DIGIMDGDLL AVHKTQDVRN GQVVVARIDD DATA SEQUENCE EVTVKRLKKQ GNKVELLPEN SEFKPIVVDL RQQSFTIEGL AVGVIRN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.584 176.600 -0.026 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 2 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 3 A N 3.429 126.235 122.820 -0.023 0.000 2.422 3 A HA 0.735 5.055 4.320 0.000 0.000 0.302 3 A C -0.851 176.722 177.584 -0.017 0.000 1.041 3 A CA -0.775 51.252 52.037 -0.016 0.000 0.708 3 A CB 0.972 19.969 19.000 -0.005 0.000 1.257 3 A HN 0.505 nan 8.150 nan 0.000 0.414 4 L N 2.419 123.633 121.223 -0.015 0.000 2.349 4 L HA 0.400 4.740 4.340 0.000 0.000 0.275 4 L C 1.349 178.227 176.870 0.014 0.000 1.115 4 L CA -0.522 54.313 54.840 -0.008 0.000 0.820 4 L CB 1.361 43.416 42.059 -0.007 0.000 1.135 4 L HN 0.961 nan 8.230 nan 0.000 0.445 5 T N -0.628 113.938 114.554 0.020 0.000 2.754 5 T HA 0.277 4.627 4.350 0.000 0.000 0.286 5 T C 1.250 175.969 174.700 0.031 0.000 0.997 5 T CA -0.077 62.039 62.100 0.027 0.000 0.982 5 T CB 1.272 70.161 68.868 0.035 0.000 1.027 5 T HN 0.643 nan 8.240 nan 0.000 0.529 6 A N 0.537 123.374 122.820 0.029 0.000 1.883 6 A HA -0.077 4.243 4.320 0.000 0.000 0.217 6 A C 2.509 180.108 177.584 0.026 0.000 1.186 6 A CA 1.933 53.987 52.037 0.029 0.000 0.624 6 A CB -0.947 18.069 19.000 0.026 0.000 0.822 6 A HN 0.945 nan 8.150 nan 0.000 0.444 7 R N -0.559 119.948 120.500 0.013 0.000 2.092 7 R HA -0.131 4.210 4.340 0.000 0.000 0.231 7 R C 2.335 178.604 176.300 -0.051 0.000 1.119 7 R CA 1.701 57.783 56.100 -0.030 0.000 0.970 7 R CB -0.301 29.941 30.300 -0.097 0.000 0.864 7 R HN 0.680 nan 8.270 nan 0.000 0.440 8 Q N -0.383 119.416 119.800 -0.002 0.000 2.124 8 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 8 Q C 2.043 178.097 176.000 0.089 0.000 0.977 8 Q CA 1.702 57.533 55.803 0.046 0.000 0.850 8 Q CB -0.007 28.765 28.738 0.056 0.000 0.901 8 Q HN 0.282 nan 8.270 nan 0.000 0.429 9 Q N 1.159 121.010 119.800 0.085 0.000 2.079 9 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 9 Q C 1.422 177.497 176.000 0.125 0.000 0.974 9 Q CA 1.628 57.512 55.803 0.136 0.000 0.840 9 Q CB 0.127 28.921 28.738 0.094 0.000 0.898 9 Q HN 0.372 nan 8.270 nan 0.000 0.430 10 E N -1.018 119.222 120.200 0.066 0.000 2.110 10 E HA -0.140 4.211 4.350 0.000 0.000 0.193 10 E C 1.945 178.571 176.600 0.044 0.000 0.988 10 E CA 1.328 57.748 56.400 0.033 0.000 0.804 10 E CB 0.064 29.768 29.700 0.007 0.000 0.745 10 E HN 0.198 nan 8.360 nan 0.000 0.458 11 V N 0.916 120.878 119.914 0.080 0.000 2.358 11 V HA -0.219 3.901 4.120 0.000 0.000 0.246 11 V C 1.975 178.170 176.094 0.169 0.000 1.047 11 V CA 1.469 63.836 62.300 0.111 0.000 1.035 11 V CB -0.458 31.457 31.823 0.153 0.000 0.658 11 V HN 0.239 nan 8.190 nan 0.000 0.452 12 F N 1.711 121.674 119.950 0.021 0.000 2.134 12 F HA -0.157 4.370 4.527 0.000 0.000 0.299 12 F C 2.124 177.931 175.800 0.011 0.000 1.097 12 F CA 1.705 59.717 58.000 0.019 0.000 1.264 12 F CB -0.533 38.478 39.000 0.018 0.000 1.001 12 F HN 0.235 nan 8.300 nan 0.000 0.479 13 D N 0.182 120.556 120.400 -0.043 0.000 2.117 13 D HA -0.168 4.472 4.640 0.000 0.000 0.197 13 D C 2.315 178.536 176.300 -0.132 0.000 0.987 13 D CA 1.220 55.123 54.000 -0.163 0.000 0.829 13 D CB -0.672 40.081 40.800 -0.079 0.000 0.961 13 D HN 0.316 nan 8.370 nan 0.000 0.460 14 L N 0.829 122.025 121.223 -0.045 0.000 2.046 14 L HA -0.089 4.251 4.340 0.000 0.000 0.208 14 L C 2.111 179.017 176.870 0.060 0.000 1.077 14 L CA 1.265 56.113 54.840 0.012 0.000 0.747 14 L CB -0.446 41.636 42.059 0.038 0.000 0.896 14 L HN -0.006 nan 8.230 nan 0.000 0.432 15 I N -0.818 119.761 120.570 0.015 0.000 2.179 15 I HA -0.320 3.850 4.170 0.000 0.000 0.242 15 I C 2.643 178.736 176.117 -0.041 0.000 1.088 15 I CA 1.358 62.667 61.300 0.015 0.000 1.357 15 I CB -0.340 37.692 38.000 0.054 0.000 1.051 15 I HN 0.236 nan 8.210 nan 0.000 0.409 16 R N 0.568 120.954 120.500 -0.190 0.000 2.081 16 R HA -0.170 4.171 4.340 0.000 0.000 0.235 16 R C 1.912 178.127 176.300 -0.141 0.000 1.131 16 R CA 1.652 57.619 56.100 -0.223 0.000 0.960 16 R CB -0.403 29.653 30.300 -0.407 0.000 0.856 16 R HN 0.375 nan 8.270 nan 0.000 0.436 17 D N -0.443 119.875 120.400 -0.137 0.000 2.144 17 D HA -0.141 4.499 4.640 0.000 0.000 0.199 17 D C 1.860 178.084 176.300 -0.126 0.000 0.984 17 D CA 1.116 55.027 54.000 -0.149 0.000 0.834 17 D CB -0.314 40.378 40.800 -0.180 0.000 0.955 17 D HN 0.322 nan 8.370 nan 0.000 0.465 18 H N 0.246 119.259 119.070 -0.094 0.000 2.353 18 H HA -0.007 4.550 4.556 0.000 0.000 0.300 18 H C 2.368 177.659 175.328 -0.060 0.000 1.090 18 H CA 0.798 56.805 56.048 -0.068 0.000 1.327 18 H CB 0.050 29.780 29.762 -0.053 0.000 1.383 18 H HN 0.190 nan 8.280 nan 0.000 0.508 19 I N 0.007 120.612 120.570 0.058 0.000 2.252 19 I HA -0.209 3.961 4.170 0.000 0.000 0.245 19 I C 2.439 178.541 176.117 -0.025 0.000 1.102 19 I CA 0.771 62.078 61.300 0.013 0.000 1.385 19 I CB -0.183 37.815 38.000 -0.004 0.000 1.064 19 I HN 0.055 nan 8.210 nan 0.000 0.414 20 S N 0.010 115.675 115.700 -0.058 0.000 2.399 20 S HA -0.243 4.228 4.470 0.000 0.000 0.231 20 S C 1.905 176.459 174.600 -0.077 0.000 1.022 20 S CA 1.350 59.502 58.200 -0.079 0.000 0.983 20 S CB -0.169 62.963 63.200 -0.113 0.000 0.803 20 S HN 0.418 nan 8.310 nan 0.000 0.480 21 Q N 0.635 120.386 119.800 -0.081 0.000 2.297 21 Q HA 0.023 4.363 4.340 0.000 0.000 0.203 21 Q C 1.891 177.861 176.000 -0.050 0.000 0.931 21 Q CA 1.477 57.231 55.803 -0.082 0.000 0.885 21 Q CB 0.105 28.766 28.738 -0.129 0.000 0.991 21 Q HN 0.593 nan 8.270 nan 0.000 0.498 22 T N -5.835 108.705 114.554 -0.023 0.000 2.975 22 T HA 0.361 4.711 4.350 0.000 0.000 0.261 22 T C 1.284 175.989 174.700 0.008 0.000 0.984 22 T CA 0.418 62.520 62.100 0.003 0.000 0.911 22 T CB 0.658 69.549 68.868 0.039 0.000 1.127 22 T HN 0.387 nan 8.240 nan 0.000 0.514 23 G N 1.678 110.480 108.800 0.004 0.000 2.162 23 G HA2 -0.261 3.700 3.960 0.000 0.000 0.260 23 G HA3 -0.261 3.700 3.960 0.000 0.000 0.260 23 G C -0.152 174.757 174.900 0.014 0.000 0.976 23 G CA 0.582 45.685 45.100 0.004 0.000 0.655 23 G HN 0.800 nan 8.290 nan 0.000 0.533 24 M N 1.289 120.906 119.600 0.028 0.000 2.464 24 M HA 0.571 5.051 4.480 0.000 0.000 0.308 24 M C -2.463 173.858 176.300 0.034 0.000 1.127 24 M CA -2.357 52.959 55.300 0.026 0.000 0.913 24 M CB 2.623 35.238 32.600 0.025 0.000 1.689 24 M HN -0.038 nan 8.290 nan 0.000 0.445 25 P HA 0.379 nan 4.420 nan 0.000 0.276 25 P C -2.957 174.264 177.300 -0.131 0.000 1.252 25 P CA -1.118 61.965 63.100 -0.028 0.000 0.802 25 P CB 0.039 31.731 31.700 -0.014 0.000 1.035 26 P HA 0.121 nan 4.420 nan 0.000 0.282 26 P C -0.054 177.122 177.300 -0.205 0.000 1.259 26 P CA -0.030 62.793 63.100 -0.463 0.000 0.826 26 P CB 0.428 31.669 31.700 -0.764 0.000 1.064 27 T N -0.648 113.808 114.554 -0.162 0.000 2.816 27 T HA 0.272 4.622 4.350 0.000 0.000 0.282 27 T C 1.361 176.030 174.700 -0.051 0.000 0.993 27 T CA -0.413 61.641 62.100 -0.076 0.000 0.994 27 T CB 0.618 69.456 68.868 -0.051 0.000 1.025 27 T HN 0.133 nan 8.240 nan 0.000 0.529 28 R N 0.584 121.077 120.500 -0.011 0.000 2.120 28 R HA 0.140 4.480 4.340 0.000 0.000 0.234 28 R C 2.661 178.978 176.300 0.028 0.000 1.123 28 R CA 1.576 57.691 56.100 0.024 0.000 0.975 28 R CB -1.304 29.018 30.300 0.037 0.000 0.866 28 R HN 0.838 nan 8.270 nan 0.000 0.446 29 A N 0.591 123.416 122.820 0.008 0.000 1.898 29 A HA -0.155 4.166 4.320 0.000 0.000 0.216 29 A C 1.888 179.466 177.584 -0.010 0.000 1.181 29 A CA 1.421 53.463 52.037 0.009 0.000 0.620 29 A CB -0.335 18.667 19.000 0.003 0.000 0.819 29 A HN 0.347 nan 8.150 nan 0.000 0.442 30 E N -0.283 119.896 120.200 -0.036 0.000 2.110 30 E HA -0.145 4.205 4.350 0.000 0.000 0.193 30 E C 1.847 178.410 176.600 -0.063 0.000 0.988 30 E CA 1.184 57.553 56.400 -0.051 0.000 0.804 30 E CB -0.274 29.366 29.700 -0.100 0.000 0.745 30 E HN 0.700 nan 8.360 nan 0.000 0.458 31 I N 0.990 121.521 120.570 -0.064 0.000 2.179 31 I HA -0.262 3.908 4.170 0.000 0.000 0.242 31 I C 2.530 178.547 176.117 -0.167 0.000 1.088 31 I CA 0.986 62.239 61.300 -0.079 0.000 1.357 31 I CB -0.286 37.722 38.000 0.014 0.000 1.051 31 I HN 0.086 nan 8.210 nan 0.000 0.409 32 A N 0.163 122.959 122.820 -0.040 0.000 1.933 32 A HA -0.273 4.047 4.320 0.000 0.000 0.218 32 A C 2.215 179.729 177.584 -0.116 0.000 1.175 32 A CA 1.957 53.981 52.037 -0.022 0.000 0.628 32 A CB -0.552 18.538 19.000 0.150 0.000 0.814 32 A HN 0.461 nan 8.150 nan 0.000 0.444 33 Q N -0.122 119.632 119.800 -0.077 0.000 2.049 33 Q HA -0.140 4.200 4.340 0.000 0.000 0.198 33 Q C 2.127 178.065 176.000 -0.104 0.000 0.971 33 Q CA 2.103 57.867 55.803 -0.064 0.000 0.833 33 Q CB -0.316 28.403 28.738 -0.032 0.000 0.896 33 Q HN 0.457 nan 8.270 nan 0.000 0.434 34 R N -0.324 120.101 120.500 -0.126 0.000 2.092 34 R HA 0.083 4.423 4.340 0.000 0.000 0.231 34 R C 1.427 177.602 176.300 -0.207 0.000 1.119 34 R CA 1.374 57.398 56.100 -0.127 0.000 0.970 34 R CB -0.203 30.047 30.300 -0.084 0.000 0.864 34 R HN 0.431 nan 8.270 nan 0.000 0.440 35 L N -0.816 120.173 121.223 -0.390 0.000 2.667 35 L HA 0.344 4.684 4.340 0.000 0.000 0.232 35 L C 0.771 177.358 176.870 -0.472 0.000 1.138 35 L CA 0.227 54.736 54.840 -0.552 0.000 0.921 35 L CB 0.229 41.667 42.059 -1.035 0.000 1.180 35 L HN 0.467 nan 8.230 nan 0.000 0.487 36 G N 0.644 109.282 108.800 -0.270 0.000 2.249 36 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 36 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 36 G C 0.206 175.172 174.900 0.109 0.000 1.036 36 G CA -0.072 44.988 45.100 -0.067 0.000 0.824 36 G HN 0.306 nan 8.290 nan 0.000 0.504 37 F N -0.613 119.352 119.950 0.025 0.000 2.406 37 F HA 0.239 4.766 4.527 0.000 0.000 0.327 37 F C 2.241 178.059 175.800 0.031 0.000 1.153 37 F CA -0.587 57.437 58.000 0.040 0.000 1.218 37 F CB 0.558 39.596 39.000 0.063 0.000 1.215 37 F HN 0.203 nan 8.300 nan 0.000 0.570 38 R N 0.429 121.064 120.500 0.225 0.000 2.152 38 R HA -0.028 4.312 4.340 0.000 0.000 0.232 38 R C -0.119 176.241 176.300 0.101 0.000 1.117 38 R CA 1.127 57.299 56.100 0.119 0.000 0.981 38 R CB -0.326 30.014 30.300 0.068 0.000 0.870 38 R HN 0.624 nan 8.270 nan 0.000 0.451 39 S N -2.481 113.296 115.700 0.128 0.000 2.645 39 S HA 0.231 4.701 4.470 0.000 0.000 0.268 39 S C -2.696 171.972 174.600 0.114 0.000 1.110 39 S CA -1.293 56.964 58.200 0.094 0.000 0.823 39 S CB 1.920 65.151 63.200 0.052 0.000 1.091 39 S HN -0.202 nan 8.310 nan 0.000 0.466 40 P HA -0.018 nan 4.420 nan 0.000 0.218 40 P C 1.042 178.382 177.300 0.067 0.000 1.148 40 P CA 1.421 64.572 63.100 0.084 0.000 0.822 40 P CB -0.260 31.470 31.700 0.050 0.000 0.784 41 N N -0.728 117.994 118.700 0.036 0.000 2.166 41 N HA -0.152 4.588 4.740 0.000 0.000 0.186 41 N C 1.725 177.221 175.510 -0.023 0.000 1.019 41 N CA 0.926 53.977 53.050 0.003 0.000 0.856 41 N CB -0.359 38.121 38.487 -0.011 0.000 0.993 41 N HN 0.060 nan 8.380 nan 0.000 0.426 42 A N 0.974 123.784 122.820 -0.017 0.000 1.933 42 A HA -0.020 4.300 4.320 0.000 0.000 0.218 42 A C 2.269 179.799 177.584 -0.090 0.000 1.175 42 A CA 1.645 53.611 52.037 -0.118 0.000 0.628 42 A CB -0.682 18.244 19.000 -0.124 0.000 0.814 42 A HN 0.366 nan 8.150 nan 0.000 0.444 43 A N -0.403 122.509 122.820 0.152 0.000 1.930 43 A HA -0.087 4.233 4.320 0.000 0.000 0.217 43 A C 1.933 179.608 177.584 0.152 0.000 1.175 43 A CA 1.950 54.173 52.037 0.311 0.000 0.627 43 A CB -0.420 18.782 19.000 0.337 0.000 0.815 43 A HN 0.515 nan 8.150 nan 0.000 0.443 44 E N 0.572 120.809 120.200 0.061 0.000 2.110 44 E HA -0.189 4.161 4.350 0.000 0.000 0.193 44 E C 1.811 178.394 176.600 -0.028 0.000 0.988 44 E CA 1.770 58.182 56.400 0.021 0.000 0.804 44 E CB -0.259 29.442 29.700 0.002 0.000 0.745 44 E HN 0.732 nan 8.360 nan 0.000 0.458 45 E N -0.792 119.339 120.200 -0.115 0.000 2.077 45 E HA -0.197 4.154 4.350 0.000 0.000 0.193 45 E C 2.102 178.576 176.600 -0.210 0.000 0.989 45 E CA 1.188 57.463 56.400 -0.208 0.000 0.800 45 E CB -0.250 29.241 29.700 -0.349 0.000 0.746 45 E HN 0.481 nan 8.360 nan 0.000 0.452 46 H N 0.445 119.486 119.070 -0.049 0.000 2.389 46 H HA -0.040 4.517 4.556 0.000 0.000 0.299 46 H C 2.321 177.656 175.328 0.012 0.000 1.081 46 H CA 0.859 56.897 56.048 -0.018 0.000 1.345 46 H CB -0.083 29.689 29.762 0.017 0.000 1.393 46 H HN 0.161 nan 8.280 nan 0.000 0.520 47 L N 0.571 121.872 121.223 0.130 0.000 2.093 47 L HA -0.162 4.179 4.340 0.000 0.000 0.208 47 L C 2.521 179.412 176.870 0.036 0.000 1.085 47 L CA 1.096 55.988 54.840 0.087 0.000 0.755 47 L CB -0.236 41.869 42.059 0.077 0.000 0.904 47 L HN 0.153 nan 8.230 nan 0.000 0.435 48 K N 0.082 120.487 120.400 0.008 0.000 2.057 48 K HA -0.141 4.179 4.320 0.000 0.000 0.207 48 K C 2.235 178.825 176.600 -0.016 0.000 1.049 48 K CA 1.361 57.641 56.287 -0.012 0.000 0.931 48 K CB -0.221 32.260 32.500 -0.032 0.000 0.714 48 K HN 0.280 nan 8.250 nan 0.000 0.440 49 A N 1.301 124.113 122.820 -0.014 0.000 1.930 49 A HA -0.104 4.216 4.320 0.000 0.000 0.217 49 A C 2.074 179.643 177.584 -0.026 0.000 1.175 49 A CA 1.132 53.160 52.037 -0.016 0.000 0.627 49 A CB -0.516 18.485 19.000 0.002 0.000 0.815 49 A HN 0.149 nan 8.150 nan 0.000 0.443 50 L N -0.962 120.249 121.223 -0.019 0.000 2.093 50 L HA -0.155 4.185 4.340 0.000 0.000 0.208 50 L C 3.063 179.885 176.870 -0.079 0.000 1.085 50 L CA 0.957 55.753 54.840 -0.074 0.000 0.755 50 L CB -0.524 41.502 42.059 -0.054 0.000 0.904 50 L HN 0.445 nan 8.230 nan 0.000 0.435 51 A N 0.083 122.881 122.820 -0.037 0.000 1.898 51 A HA -0.220 4.100 4.320 0.000 0.000 0.216 51 A C 2.400 179.962 177.584 -0.037 0.000 1.181 51 A CA 1.466 53.485 52.037 -0.030 0.000 0.620 51 A CB -0.494 18.499 19.000 -0.011 0.000 0.819 51 A HN 0.289 nan 8.150 nan 0.000 0.442 52 R N 0.006 120.485 120.500 -0.035 0.000 2.120 52 R HA -0.079 4.262 4.340 0.000 0.000 0.234 52 R C 1.377 177.651 176.300 -0.043 0.000 1.123 52 R CA 1.622 57.702 56.100 -0.034 0.000 0.975 52 R CB -0.132 30.150 30.300 -0.031 0.000 0.866 52 R HN 0.452 nan 8.270 nan 0.000 0.446 53 K N -1.086 119.278 120.400 -0.061 0.000 2.458 53 K HA 0.128 4.448 4.320 0.000 0.000 0.194 53 K C 0.618 177.165 176.600 -0.087 0.000 1.024 53 K CA 0.539 56.781 56.287 -0.075 0.000 1.108 53 K CB 0.802 33.246 32.500 -0.094 0.000 0.846 53 K HN 0.421 nan 8.250 nan 0.000 0.518 54 G N 1.553 110.308 108.800 -0.076 0.000 2.155 54 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 54 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 54 G C 0.832 175.680 174.900 -0.086 0.000 0.983 54 G CA 0.576 45.637 45.100 -0.065 0.000 0.676 54 G HN 0.285 nan 8.290 nan 0.000 0.528 55 V N -1.565 118.251 119.914 -0.162 0.000 3.235 55 V HA 0.620 4.740 4.120 0.000 0.000 0.259 55 V C 1.183 177.238 176.094 -0.065 0.000 1.133 55 V CA 1.317 63.483 62.300 -0.224 0.000 1.128 55 V CB -0.555 30.840 31.823 -0.714 0.000 0.757 55 V HN 1.159 nan 8.190 nan 0.000 0.469 56 I N -2.527 118.021 120.570 -0.038 0.000 3.191 56 I HA 0.759 4.930 4.170 0.000 0.000 0.313 56 I C -0.931 175.197 176.117 0.019 0.000 1.193 56 I CA -0.974 60.350 61.300 0.039 0.000 0.968 56 I CB 2.294 40.339 38.000 0.074 0.000 1.262 56 I HN 0.085 nan 8.210 nan 0.000 0.456 57 E N 2.677 122.896 120.200 0.031 0.000 2.248 57 E HA 0.633 4.983 4.350 0.000 0.000 0.267 57 E C -1.779 174.834 176.600 0.022 0.000 0.877 57 E CA -0.812 55.599 56.400 0.020 0.000 0.759 57 E CB 2.433 32.145 29.700 0.019 0.000 1.182 57 E HN 0.661 nan 8.360 nan 0.000 0.418 58 I N 4.752 125.331 120.570 0.015 0.000 2.362 58 I HA 0.274 4.444 4.170 0.000 0.000 0.289 58 I C -0.453 175.670 176.117 0.010 0.000 0.994 58 I CA -1.138 60.171 61.300 0.015 0.000 1.158 58 I CB 1.647 39.655 38.000 0.012 0.000 1.315 58 I HN 0.339 nan 8.210 nan 0.000 0.451 59 V N 2.586 122.507 119.914 0.011 0.000 2.409 59 V HA 0.481 4.601 4.120 0.000 0.000 0.291 59 V C 0.133 176.231 176.094 0.006 0.000 1.020 59 V CA -0.466 61.839 62.300 0.008 0.000 0.848 59 V CB 1.399 33.227 31.823 0.009 0.000 0.990 59 V HN 0.751 nan 8.190 nan 0.000 0.430 60 S N 4.047 119.750 115.700 0.004 0.000 2.562 60 S HA 0.719 5.189 4.470 0.000 0.000 0.281 60 S C 0.723 175.325 174.600 0.003 0.000 1.333 60 S CA 1.017 59.218 58.200 0.003 0.000 1.052 60 S CB 0.262 63.463 63.200 0.002 0.000 0.884 60 S HN 2.416 nan 8.310 nan 0.000 0.506 61 G N 2.701 111.503 108.800 0.003 0.000 2.217 61 G HA2 0.353 4.313 3.960 0.000 0.000 0.126 61 G HA3 0.353 4.313 3.960 0.000 0.000 0.126 61 G C -0.025 174.876 174.900 0.002 0.000 1.293 61 G CA -0.071 45.031 45.100 0.003 0.000 1.219 61 G HN 1.434 nan 8.290 nan 0.000 0.477 62 A N 0.074 122.895 122.820 0.003 0.000 2.577 62 A HA 0.534 4.854 4.320 0.000 0.000 0.233 62 A C 1.342 178.927 177.584 0.001 0.000 1.076 62 A CA 1.398 53.436 52.037 0.002 0.000 0.767 62 A CB -0.455 18.547 19.000 0.003 0.000 1.017 62 A HN 2.374 nan 8.150 nan 0.000 0.511 63 S N 0.441 116.141 115.700 -0.000 0.000 2.585 63 S HA 0.458 4.928 4.470 0.000 0.000 0.273 63 S C 0.391 174.988 174.600 -0.005 0.000 1.339 63 S CA 0.110 58.308 58.200 -0.003 0.000 1.028 63 S CB 0.358 63.556 63.200 -0.004 0.000 0.906 63 S HN 0.849 nan 8.310 nan 0.000 0.528 64 R N -0.075 120.420 120.500 -0.010 0.000 3.418 64 R HA -0.112 4.229 4.340 0.000 0.000 0.274 64 R C 0.483 176.780 176.300 -0.004 0.000 1.108 64 R CA 0.545 56.636 56.100 -0.014 0.000 0.741 64 R CB -2.263 28.026 30.300 -0.017 0.000 1.223 64 R HN 0.970 nan 8.270 nan 0.000 0.434 65 G N 0.898 109.698 108.800 0.001 0.000 3.636 65 G HA2 0.443 4.403 3.960 0.000 0.000 0.260 65 G HA3 0.443 4.403 3.960 0.000 0.000 0.260 65 G C 0.144 175.052 174.900 0.013 0.000 1.014 65 G CA -0.262 44.842 45.100 0.007 0.000 1.797 65 G HN 0.216 nan 8.290 nan 0.000 0.637 66 I N 0.132 120.711 120.570 0.015 0.000 2.509 66 I HA 0.534 4.704 4.170 0.000 0.000 0.293 66 I C -0.052 176.085 176.117 0.034 0.000 1.020 66 I CA -1.024 60.292 61.300 0.028 0.000 1.088 66 I CB 2.525 40.545 38.000 0.033 0.000 1.267 66 I HN 0.148 nan 8.210 nan 0.000 0.430 67 R N 6.324 126.850 120.500 0.043 0.000 2.686 67 R HA 0.641 4.981 4.340 0.000 0.000 0.283 67 R C -1.693 174.649 176.300 0.069 0.000 0.978 67 R CA -0.683 55.444 56.100 0.046 0.000 0.897 67 R CB 1.817 32.137 30.300 0.034 0.000 1.192 67 R HN 0.585 nan 8.270 nan 0.000 0.457 68 L N 4.797 126.067 121.223 0.079 0.000 2.395 68 L HA 0.438 4.778 4.340 0.000 0.000 0.269 68 L C -0.189 176.734 176.870 0.088 0.000 1.133 68 L CA -0.533 54.378 54.840 0.118 0.000 0.812 68 L CB 0.874 43.002 42.059 0.115 0.000 1.125 68 L HN 0.451 nan 8.230 nan 0.000 0.452 69 L N 1.884 123.163 121.223 0.095 0.000 2.301 69 L HA 0.368 4.709 4.340 0.000 0.000 0.264 69 L C -0.047 176.862 176.870 0.066 0.000 1.016 69 L CA -0.799 54.076 54.840 0.060 0.000 0.821 69 L CB 1.670 43.749 42.059 0.033 0.000 1.346 69 L HN 0.642 nan 8.230 nan 0.000 0.429 70 Q N 0.274 120.101 119.800 0.045 0.000 2.451 70 Q HA -0.217 4.123 4.340 0.000 0.000 0.305 70 Q C 0.574 176.610 176.000 0.059 0.000 1.345 70 Q CA 0.612 56.441 55.803 0.042 0.000 0.854 70 Q CB -0.924 27.832 28.738 0.030 0.000 1.162 70 Q HN 0.646 nan 8.270 nan 0.000 0.440 71 E N 0.605 120.841 120.200 0.060 0.000 2.152 71 E HA -0.081 4.270 4.350 0.000 0.000 0.192 71 E C -0.059 176.574 176.600 0.054 0.000 0.983 71 E CA 0.450 56.887 56.400 0.062 0.000 0.818 71 E CB 0.164 29.895 29.700 0.053 0.000 0.758 71 E HN 0.466 nan 8.360 nan 0.000 0.467 72 E N 2.082 122.310 120.200 0.046 0.000 2.366 72 E HA 0.020 4.370 4.350 0.000 0.000 0.266 72 E C -0.143 176.483 176.600 0.043 0.000 1.015 72 E CA 0.468 56.895 56.400 0.046 0.000 0.906 72 E CB 0.543 30.267 29.700 0.040 0.000 0.979 72 E HN 0.095 nan 8.360 nan 0.000 0.443 73 E N 2.617 122.848 120.200 0.052 0.000 2.288 73 E HA 0.240 4.590 4.350 0.000 0.000 0.268 73 E C -0.627 176.010 176.600 0.061 0.000 0.885 73 E CA -0.634 55.791 56.400 0.042 0.000 0.767 73 E CB 1.727 31.454 29.700 0.044 0.000 1.220 73 E HN 0.411 nan 8.360 nan 0.000 0.427 74 E N 0.472 120.702 120.200 0.050 0.000 2.301 74 E HA 0.490 4.840 4.350 0.000 0.000 0.275 74 E C 0.527 177.189 176.600 0.104 0.000 1.030 74 E CA -0.139 56.301 56.400 0.067 0.000 0.852 74 E CB 1.008 30.736 29.700 0.048 0.000 1.060 74 E HN 0.740 nan 8.360 nan 0.000 0.401 75 G N 1.768 110.640 108.800 0.122 0.000 2.568 75 G HA2 -0.230 3.730 3.960 0.000 0.000 0.222 75 G HA3 -0.230 3.730 3.960 0.000 0.000 0.222 75 G C -0.981 174.032 174.900 0.188 0.000 1.321 75 G CA -0.714 44.483 45.100 0.162 0.000 0.893 75 G HN 0.414 nan 8.290 nan 0.000 0.569 76 L N 1.276 122.629 121.223 0.216 0.000 2.436 76 L HA 0.549 4.889 4.340 0.000 0.000 0.268 76 L C -2.220 174.714 176.870 0.108 0.000 0.974 76 L CA -1.950 52.990 54.840 0.166 0.000 0.826 76 L CB 2.835 44.955 42.059 0.101 0.000 1.291 76 L HN 0.544 nan 8.230 nan 0.000 0.406 77 P HA 0.201 nan 4.420 nan 0.000 0.278 77 P C -1.218 175.972 177.300 -0.183 0.000 1.238 77 P CA -0.523 62.383 63.100 -0.323 0.000 0.794 77 P CB 2.040 33.537 31.700 -0.337 0.000 0.955 78 L N 3.977 125.056 121.223 -0.239 0.000 2.287 78 L HA 0.344 4.684 4.340 0.000 0.000 0.287 78 L C -0.852 175.942 176.870 -0.125 0.000 1.022 78 L CA -0.605 54.113 54.840 -0.204 0.000 0.814 78 L CB 1.272 43.139 42.059 -0.320 0.000 1.217 78 L HN 0.053 nan 8.230 nan 0.000 0.420 79 V N 6.148 126.021 119.914 -0.069 0.000 2.407 79 V HA 0.697 4.817 4.120 0.000 0.000 0.278 79 V C 0.870 176.928 176.094 -0.060 0.000 1.037 79 V CA 0.158 62.419 62.300 -0.064 0.000 0.900 79 V CB 0.616 32.389 31.823 -0.084 0.000 0.983 79 V HN 0.963 nan 8.190 nan 0.000 0.459 80 G N 4.034 112.800 108.800 -0.056 0.000 3.022 80 G HA2 0.303 4.263 3.960 0.000 0.000 0.157 80 G HA3 0.303 4.263 3.960 0.000 0.000 0.157 80 G C 0.062 174.895 174.900 -0.110 0.000 1.468 80 G CA -0.747 44.316 45.100 -0.061 0.000 1.058 80 G HN 0.623 nan 8.290 nan 0.000 0.581 81 R N -0.516 119.924 120.500 -0.100 0.000 2.522 81 R HA 0.299 4.640 4.340 0.000 0.000 0.284 81 R C -0.817 175.296 176.300 -0.312 0.000 1.032 81 R CA -0.162 55.853 56.100 -0.142 0.000 1.049 81 R CB 0.278 30.532 30.300 -0.077 0.000 0.956 81 R HN 0.095 nan 8.270 nan 0.000 0.422 82 V N 4.307 123.983 119.914 -0.397 0.000 2.427 82 V HA 0.440 4.560 4.120 0.000 0.000 0.286 82 V C 0.330 176.234 176.094 -0.316 0.000 1.034 82 V CA -0.646 61.228 62.300 -0.710 0.000 0.893 82 V CB 1.288 32.812 31.823 -0.499 0.000 0.982 82 V HN 0.959 nan 8.190 nan 0.000 0.452 83 A N 3.903 126.643 122.820 -0.133 0.000 2.293 83 A HA 0.841 5.161 4.320 0.000 0.000 0.302 83 A C 0.554 178.153 177.584 0.025 0.000 1.119 83 A CA -0.067 51.992 52.037 0.038 0.000 0.823 83 A CB 0.714 19.802 19.000 0.148 0.000 1.097 83 A HN 1.324 nan 8.150 nan 0.000 0.491 84 A N 1.097 123.919 122.820 0.003 0.000 2.466 84 A HA 0.430 4.750 4.320 0.000 0.000 0.238 84 A C 0.404 177.987 177.584 -0.003 0.000 1.074 84 A CA 0.568 52.601 52.037 -0.006 0.000 0.774 84 A CB -0.208 18.786 19.000 -0.010 0.000 1.015 84 A HN 1.100 nan 8.150 nan 0.000 0.498 85 D N -0.464 119.927 120.400 -0.015 0.000 2.983 85 D HA -0.107 4.533 4.640 0.000 0.000 0.225 85 D C -0.202 176.076 176.300 -0.038 0.000 1.174 85 D CA 1.805 55.788 54.000 -0.028 0.000 0.831 85 D CB -0.725 40.056 40.800 -0.032 0.000 1.104 85 D HN 0.685 nan 8.370 nan 0.000 0.421 86 E N -0.153 120.042 120.200 -0.009 0.000 2.293 86 E HA 0.382 4.732 4.350 0.000 0.000 0.270 86 E C -2.297 174.312 176.600 0.014 0.000 0.879 86 E CA -1.574 54.818 56.400 -0.013 0.000 0.756 86 E CB 2.530 32.252 29.700 0.036 0.000 1.208 86 E HN -0.033 nan 8.360 nan 0.000 0.428 87 P HA 0.061 nan 4.420 nan 0.000 0.272 87 P C 0.984 178.290 177.300 0.010 0.000 1.230 87 P CA -0.460 62.610 63.100 -0.050 0.000 0.788 87 P CB 1.174 32.816 31.700 -0.097 0.000 0.949 88 L N 2.361 123.557 121.223 -0.045 0.000 2.043 88 L HA -0.147 4.193 4.340 0.000 0.000 0.212 88 L C 1.886 178.726 176.870 -0.051 0.000 1.075 88 L CA 1.866 56.667 54.840 -0.066 0.000 0.752 88 L CB -0.944 41.011 42.059 -0.174 0.000 0.891 88 L HN 0.339 nan 8.230 nan 0.000 0.432 89 L N 0.030 121.150 121.223 -0.172 0.000 2.715 89 L HA 0.253 4.593 4.340 0.000 0.000 0.238 89 L C 0.854 177.617 176.870 -0.179 0.000 1.212 89 L CA -0.375 54.336 54.840 -0.216 0.000 1.017 89 L CB -0.928 40.964 42.059 -0.278 0.000 1.269 89 L HN 0.217 nan 8.230 nan 0.000 0.452 90 A N -0.165 122.535 122.820 -0.200 0.000 2.531 90 A HA 0.034 4.354 4.320 0.000 0.000 0.236 90 A C 1.294 178.665 177.584 -0.355 0.000 1.062 90 A CA -0.229 51.592 52.037 -0.361 0.000 0.760 90 A CB 0.431 19.067 19.000 -0.608 0.000 0.995 90 A HN 0.342 nan 8.150 nan 0.000 0.501 91 Q N 1.006 120.649 119.800 -0.263 0.000 2.197 91 Q HA -0.254 4.086 4.340 0.000 0.000 0.207 91 Q C 2.130 178.030 176.000 -0.167 0.000 0.984 91 Q CA 2.211 57.906 55.803 -0.182 0.000 0.869 91 Q CB -0.349 28.301 28.738 -0.148 0.000 0.906 91 Q HN 1.045 nan 8.270 nan 0.000 0.426 92 Q N -0.656 118.995 119.800 -0.248 0.000 2.437 92 Q HA -0.143 4.197 4.340 0.000 0.000 0.210 92 Q C 0.794 176.755 176.000 -0.064 0.000 0.972 92 Q CA 1.075 56.779 55.803 -0.165 0.000 0.903 92 Q CB -0.102 28.528 28.738 -0.179 0.000 0.967 92 Q HN 0.463 nan 8.270 nan 0.000 0.486 93 H N 0.449 119.471 119.070 -0.080 0.000 2.562 93 H HA 0.232 4.788 4.556 0.000 0.000 0.267 93 H C 0.405 175.679 175.328 -0.091 0.000 0.959 93 H CA -0.237 55.759 56.048 -0.087 0.000 1.204 93 H CB 0.460 30.154 29.762 -0.114 0.000 1.430 93 H HN 0.171 nan 8.280 nan 0.000 0.545 94 I N 2.337 122.910 120.570 0.006 0.000 2.379 94 I HA -0.001 4.169 4.170 0.000 0.000 0.290 94 I C 1.092 177.196 176.117 -0.022 0.000 1.063 94 I CA 0.269 61.541 61.300 -0.046 0.000 1.351 94 I CB 0.625 38.577 38.000 -0.080 0.000 1.410 94 I HN 0.218 nan 8.210 nan 0.000 0.505 95 E N 4.136 124.322 120.200 -0.024 0.000 2.250 95 E HA 0.252 4.602 4.350 0.000 0.000 0.192 95 E C 0.988 177.618 176.600 0.050 0.000 0.986 95 E CA 0.182 56.592 56.400 0.017 0.000 0.849 95 E CB 0.571 30.284 29.700 0.021 0.000 0.797 95 E HN 0.878 nan 8.360 nan 0.000 0.482 96 G N -0.337 108.476 108.800 0.021 0.000 2.342 96 G HA2 0.171 4.132 3.960 0.000 0.000 0.297 96 G HA3 0.171 4.132 3.960 0.000 0.000 0.297 96 G C -1.781 173.127 174.900 0.014 0.000 1.313 96 G CA -0.870 44.297 45.100 0.112 0.000 0.830 96 G HN 0.055 nan 8.290 nan 0.000 0.506 97 H N -0.295 118.909 119.070 0.223 0.000 2.609 97 H HA 0.440 4.996 4.556 0.000 0.000 0.344 97 H C -1.163 174.371 175.328 0.343 0.000 1.040 97 H CA -0.272 55.916 56.048 0.234 0.000 1.216 97 H CB 1.893 31.736 29.762 0.134 0.000 1.529 97 H HN 0.321 nan 8.280 nan 0.000 0.519 98 Y N 1.651 122.025 120.300 0.124 0.000 2.330 98 Y HA 0.088 4.638 4.550 0.000 0.000 0.336 98 Y C 0.669 176.632 175.900 0.104 0.000 1.036 98 Y CA -0.952 57.205 58.100 0.096 0.000 1.125 98 Y CB 1.178 39.679 38.460 0.069 0.000 1.194 98 Y HN 0.436 nan 8.280 nan 0.000 0.469 99 Q N 3.359 123.259 119.800 0.167 0.000 2.553 99 Q HA 0.319 4.659 4.340 0.000 0.000 0.221 99 Q C -0.996 175.084 176.000 0.133 0.000 1.219 99 Q CA -0.150 55.728 55.803 0.126 0.000 0.955 99 Q CB 0.293 29.070 28.738 0.064 0.000 1.399 99 Q HN 0.377 nan 8.270 nan 0.000 0.551 100 V N 1.667 121.684 119.914 0.171 0.000 2.638 100 V HA 0.133 4.254 4.120 0.000 0.000 0.306 100 V C -0.227 175.961 176.094 0.157 0.000 1.052 100 V CA -1.155 61.249 62.300 0.172 0.000 0.885 100 V CB 2.402 34.372 31.823 0.244 0.000 0.999 100 V HN 0.453 nan 8.190 nan 0.000 0.424 101 D N 6.515 126.979 120.400 0.106 0.000 2.389 101 D HA 0.124 4.764 4.640 0.000 0.000 0.263 101 D C -1.548 174.829 176.300 0.127 0.000 1.255 101 D CA -1.428 52.619 54.000 0.079 0.000 0.914 101 D CB 1.750 42.559 40.800 0.015 0.000 1.116 101 D HN 0.215 nan 8.370 nan 0.000 0.502 102 P HA -0.118 nan 4.420 nan 0.000 0.220 102 P C 1.024 178.447 177.300 0.204 0.000 1.148 102 P CA 0.947 64.183 63.100 0.227 0.000 0.803 102 P CB 0.090 31.886 31.700 0.161 0.000 0.782 103 S N -1.490 114.264 115.700 0.090 0.000 2.607 103 S HA 0.035 4.505 4.470 0.000 0.000 0.224 103 S C 1.628 176.196 174.600 -0.052 0.000 0.969 103 S CA 0.287 58.510 58.200 0.038 0.000 0.927 103 S CB -1.368 61.844 63.200 0.020 0.000 0.772 103 S HN 0.097 nan 8.310 nan 0.000 0.533 104 L N -0.416 120.702 121.223 -0.176 0.000 2.291 104 L HA 0.206 4.546 4.340 0.000 0.000 0.214 104 L C 0.124 176.665 176.870 -0.548 0.000 1.120 104 L CA 0.548 55.131 54.840 -0.428 0.000 0.799 104 L CB -0.331 41.316 42.059 -0.686 0.000 0.925 104 L HN 0.306 nan 8.230 nan 0.000 0.446 105 F N -0.564 119.379 119.950 -0.012 0.000 2.432 105 F HA 0.511 5.039 4.527 0.000 0.000 0.329 105 F C 0.251 176.028 175.800 -0.038 0.000 1.076 105 F CA -0.889 57.095 58.000 -0.026 0.000 1.018 105 F CB 1.138 40.120 39.000 -0.030 0.000 1.201 105 F HN -0.354 nan 8.300 nan 0.000 0.489 106 K N 2.731 123.205 120.400 0.124 0.000 2.578 106 K HA 0.523 4.843 4.320 0.000 0.000 0.250 106 K C -2.842 173.738 176.600 -0.033 0.000 0.955 106 K CA -1.998 54.300 56.287 0.018 0.000 0.825 106 K CB 1.152 33.647 32.500 -0.007 0.000 1.151 106 K HN 0.171 nan 8.250 nan 0.000 0.432 107 P HA 0.118 nan 4.420 nan 0.000 0.271 107 P C -0.715 176.534 177.300 -0.086 0.000 1.244 107 P CA -0.321 62.634 63.100 -0.242 0.000 0.793 107 P CB 0.430 31.708 31.700 -0.704 0.000 0.984 108 N N -0.432 118.271 118.700 0.005 0.000 2.395 108 N HA 0.228 4.968 4.740 0.000 0.000 0.246 108 N C -0.148 175.494 175.510 0.220 0.000 1.246 108 N CA -0.429 52.713 53.050 0.152 0.000 0.879 108 N CB 0.299 38.875 38.487 0.149 0.000 1.098 108 N HN 0.442 nan 8.380 nan 0.000 0.444 109 A N 1.132 124.054 122.820 0.170 0.000 2.340 109 A HA 0.118 4.439 4.320 0.000 0.000 0.268 109 A C 0.285 177.886 177.584 0.028 0.000 1.100 109 A CA -0.319 51.717 52.037 -0.001 0.000 0.803 109 A CB 0.504 19.395 19.000 -0.182 0.000 1.043 109 A HN 0.737 nan 8.150 nan 0.000 0.488 110 D N -0.304 120.059 120.400 -0.060 0.000 2.455 110 D HA 0.248 4.888 4.640 0.000 0.000 0.228 110 D C -0.319 176.094 176.300 0.188 0.000 1.070 110 D CA 1.197 55.236 54.000 0.064 0.000 0.881 110 D CB 0.399 41.253 40.800 0.090 0.000 1.087 110 D HN 0.569 nan 8.370 nan 0.000 0.498 111 F N -0.888 119.014 119.950 -0.080 0.000 2.807 111 F HA 0.483 5.011 4.527 0.000 0.000 0.316 111 F C -2.097 173.609 175.800 -0.156 0.000 1.162 111 F CA -1.365 56.572 58.000 -0.106 0.000 0.910 111 F CB 0.819 39.757 39.000 -0.104 0.000 1.314 111 F HN -0.402 nan 8.300 nan 0.000 0.454 112 L N 2.227 123.463 121.223 0.021 0.000 2.334 112 L HA 0.752 5.092 4.340 0.000 0.000 0.273 112 L C -1.330 175.558 176.870 0.030 0.000 1.013 112 L CA -1.156 53.605 54.840 -0.131 0.000 0.816 112 L CB 1.908 43.831 42.059 -0.228 0.000 1.278 112 L HN 0.707 nan 8.230 nan 0.000 0.431 113 L N 3.031 124.229 121.223 -0.042 0.000 2.409 113 L HA 0.476 4.817 4.340 0.000 0.000 0.272 113 L C -0.267 176.570 176.870 -0.055 0.000 0.980 113 L CA -0.311 54.538 54.840 0.015 0.000 0.826 113 L CB 1.680 43.785 42.059 0.077 0.000 1.268 113 L HN 0.530 nan 8.230 nan 0.000 0.407 114 R N 3.859 124.324 120.500 -0.057 0.000 2.449 114 R HA 0.449 4.789 4.340 0.000 0.000 0.296 114 R C -1.156 175.116 176.300 -0.047 0.000 1.047 114 R CA -0.382 55.684 56.100 -0.057 0.000 1.018 114 R CB 0.622 30.893 30.300 -0.049 0.000 0.962 114 R HN 0.595 nan 8.270 nan 0.000 0.428 115 V N 3.796 123.682 119.914 -0.046 0.000 2.583 115 V HA 0.134 4.254 4.120 0.000 0.000 0.287 115 V C 0.260 176.337 176.094 -0.029 0.000 1.051 115 V CA -0.123 62.152 62.300 -0.042 0.000 1.010 115 V CB 1.477 33.271 31.823 -0.048 0.000 0.988 115 V HN 0.819 nan 8.190 nan 0.000 0.478 116 S N 3.663 119.349 115.700 -0.023 0.000 2.456 116 S HA 0.756 5.226 4.470 0.000 0.000 0.316 116 S C 0.017 174.621 174.600 0.008 0.000 1.089 116 S CA 0.426 58.623 58.200 -0.006 0.000 1.101 116 S CB 0.460 63.658 63.200 -0.004 0.000 0.995 116 S HN 1.954 nan 8.310 nan 0.000 0.468 117 G N 4.400 113.214 108.800 0.024 0.000 2.756 117 G HA2 -0.127 3.834 3.960 0.000 0.000 0.678 117 G HA3 -0.127 3.834 3.960 0.000 0.000 0.678 117 G C 0.096 175.000 174.900 0.007 0.000 1.349 117 G CA -0.205 44.929 45.100 0.057 0.000 0.847 117 G HN 0.649 nan 8.290 nan 0.000 0.548 118 M N 1.637 121.257 119.600 0.034 0.000 2.475 118 M HA 0.128 4.609 4.480 0.000 0.000 0.261 118 M C 2.436 178.508 176.300 -0.379 0.000 1.177 118 M CA 1.023 56.282 55.300 -0.068 0.000 0.979 118 M CB -0.479 32.154 32.600 0.055 0.000 1.482 118 M HN 1.049 nan 8.290 nan 0.000 0.484 119 S N 0.298 115.573 115.700 -0.709 0.000 2.440 119 S HA -0.090 4.381 4.470 0.000 0.000 0.238 119 S C 1.358 175.592 174.600 -0.610 0.000 1.010 119 S CA 1.007 58.445 58.200 -1.270 0.000 0.972 119 S CB -0.081 62.574 63.200 -0.908 0.000 0.774 119 S HN 0.451 nan 8.310 nan 0.000 0.501 120 M N 1.270 120.669 119.600 -0.334 0.000 2.685 120 M HA 0.276 4.756 4.480 0.000 0.000 0.355 120 M C 1.280 177.500 176.300 -0.134 0.000 1.197 120 M CA 0.015 55.197 55.300 -0.197 0.000 0.947 120 M CB 0.228 32.744 32.600 -0.140 0.000 1.346 120 M HN 0.614 nan 8.290 nan 0.000 0.516 121 K N -0.372 119.946 120.400 -0.137 0.000 2.209 121 K HA -0.131 4.189 4.320 0.000 0.000 0.204 121 K C 0.601 177.171 176.600 -0.050 0.000 1.048 121 K CA 1.468 57.710 56.287 -0.075 0.000 0.940 121 K CB -0.043 32.426 32.500 -0.052 0.000 0.729 121 K HN 0.044 nan 8.250 nan 0.000 0.451 122 D N 1.727 122.095 120.400 -0.053 0.000 2.263 122 D HA -0.105 4.535 4.640 0.000 0.000 0.208 122 D C 1.698 177.981 176.300 -0.028 0.000 0.971 122 D CA 1.189 55.170 54.000 -0.031 0.000 0.867 122 D CB -0.023 40.761 40.800 -0.027 0.000 0.929 122 D HN 0.639 nan 8.370 nan 0.000 0.492 123 I N -4.421 116.127 120.570 -0.037 0.000 3.891 123 I HA 0.413 4.583 4.170 0.000 0.000 0.331 123 I C 1.038 177.140 176.117 -0.026 0.000 1.406 123 I CA 0.055 61.338 61.300 -0.029 0.000 1.139 123 I CB 0.234 38.216 38.000 -0.031 0.000 1.056 123 I HN -0.054 nan 8.210 nan 0.000 0.399 124 G N 2.309 111.092 108.800 -0.027 0.000 2.132 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.234 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.234 124 G C -0.043 174.842 174.900 -0.026 0.000 0.989 124 G CA 0.010 45.097 45.100 -0.021 0.000 0.676 124 G HN 0.484 nan 8.290 nan 0.000 0.522 125 I N 2.185 122.730 120.570 -0.041 0.000 2.306 125 I HA 0.403 4.573 4.170 0.000 0.000 0.288 125 I C 0.500 176.586 176.117 -0.052 0.000 1.036 125 I CA -0.630 60.641 61.300 -0.047 0.000 1.221 125 I CB 0.781 38.744 38.000 -0.061 0.000 1.385 125 I HN -0.010 nan 8.210 nan 0.000 0.472 126 M N 3.438 123.016 119.600 -0.036 0.000 2.573 126 M HA 0.322 4.802 4.480 0.000 0.000 0.309 126 M C -0.240 176.045 176.300 -0.025 0.000 1.202 126 M CA -0.903 54.380 55.300 -0.029 0.000 0.975 126 M CB 0.815 33.407 32.600 -0.013 0.000 1.600 126 M HN 0.364 nan 8.290 nan 0.000 0.479 127 D N 0.311 120.703 120.400 -0.014 0.000 2.493 127 D HA 0.332 4.972 4.640 0.000 0.000 0.240 127 D C 1.209 177.507 176.300 -0.005 0.000 1.142 127 D CA 2.127 56.123 54.000 -0.006 0.000 0.872 127 D CB 0.454 41.260 40.800 0.011 0.000 1.173 127 D HN 0.832 nan 8.370 nan 0.000 0.467 128 G N 2.974 111.768 108.800 -0.009 0.000 2.217 128 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 128 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 128 G C 0.169 175.063 174.900 -0.010 0.000 0.990 128 G CA 0.153 45.250 45.100 -0.005 0.000 0.627 128 G HN 0.646 nan 8.290 nan 0.000 0.522 129 D N 0.270 120.659 120.400 -0.018 0.000 2.368 129 D HA 0.465 5.105 4.640 0.000 0.000 0.240 129 D C 0.997 177.271 176.300 -0.044 0.000 1.169 129 D CA 0.111 54.097 54.000 -0.022 0.000 0.906 129 D CB 0.589 41.372 40.800 -0.027 0.000 1.187 129 D HN 0.285 nan 8.370 nan 0.000 0.435 130 L N 2.115 123.306 121.223 -0.053 0.000 2.264 130 L HA 0.265 4.605 4.340 0.000 0.000 0.287 130 L C -0.230 176.565 176.870 -0.125 0.000 1.039 130 L CA -0.936 53.844 54.840 -0.100 0.000 0.829 130 L CB 0.790 42.773 42.059 -0.127 0.000 1.211 130 L HN 0.098 nan 8.230 nan 0.000 0.427 131 L N 3.763 124.900 121.223 -0.143 0.000 2.319 131 L HA 0.485 4.825 4.340 0.000 0.000 0.280 131 L C 0.458 177.148 176.870 -0.300 0.000 1.099 131 L CA 0.189 54.917 54.840 -0.187 0.000 0.828 131 L CB 1.213 43.179 42.059 -0.154 0.000 1.150 131 L HN 0.661 nan 8.230 nan 0.000 0.442 132 A N 5.528 128.100 122.820 -0.415 0.000 2.362 132 A HA 0.623 4.943 4.320 0.000 0.000 0.276 132 A C -0.725 176.534 177.584 -0.542 0.000 1.153 132 A CA -0.404 51.257 52.037 -0.626 0.000 0.813 132 A CB 0.310 18.576 19.000 -1.224 0.000 1.081 132 A HN 0.544 nan 8.150 nan 0.000 0.507 133 V N 3.042 122.564 119.914 -0.654 0.000 2.656 133 V HA 0.280 4.400 4.120 0.000 0.000 0.307 133 V C -0.528 175.245 176.094 -0.535 0.000 1.051 133 V CA -0.558 61.348 62.300 -0.657 0.000 0.893 133 V CB 1.700 32.893 31.823 -1.050 0.000 0.999 133 V HN 1.004 nan 8.190 nan 0.000 0.426 134 H N 3.759 122.628 119.070 -0.334 0.000 2.556 134 H HA 0.393 4.949 4.556 0.000 0.000 0.310 134 H C 0.056 175.324 175.328 -0.100 0.000 1.057 134 H CA -0.373 55.571 56.048 -0.174 0.000 1.264 134 H CB 0.867 30.573 29.762 -0.094 0.000 1.404 134 H HN 0.630 nan 8.280 nan 0.000 0.462 135 K N 4.634 124.822 120.400 -0.354 0.000 2.402 135 K HA 0.216 4.536 4.320 0.000 0.000 0.285 135 K C -0.781 175.690 176.600 -0.215 0.000 1.054 135 K CA 0.350 56.553 56.287 -0.139 0.000 1.001 135 K CB 0.147 32.655 32.500 0.013 0.000 0.946 135 K HN 0.743 nan 8.250 nan 0.000 0.473 136 T N 2.593 117.112 114.554 -0.058 0.000 2.770 136 T HA 0.134 4.484 4.350 0.000 0.000 0.323 136 T C -0.797 173.912 174.700 0.015 0.000 1.683 136 T CA -0.577 61.521 62.100 -0.004 0.000 1.024 136 T CB 1.561 70.483 68.868 0.091 0.000 1.557 136 T HN 0.574 nan 8.240 nan 0.000 0.494 137 Q N 0.766 120.578 119.800 0.021 0.000 2.217 137 Q HA 0.311 4.652 4.340 0.000 0.000 0.217 137 Q C -0.511 175.510 176.000 0.035 0.000 0.844 137 Q CA 0.036 55.850 55.803 0.019 0.000 0.957 137 Q CB 0.613 29.357 28.738 0.011 0.000 1.127 137 Q HN 0.587 nan 8.270 nan 0.000 0.503 138 D N 0.958 121.384 120.400 0.043 0.000 2.494 138 D HA 0.231 4.871 4.640 0.000 0.000 0.217 138 D C -0.530 175.797 176.300 0.046 0.000 1.153 138 D CA -0.356 53.670 54.000 0.045 0.000 0.954 138 D CB 0.262 41.090 40.800 0.046 0.000 1.034 138 D HN -0.006 nan 8.370 nan 0.000 0.518 139 V N 0.641 120.581 119.914 0.044 0.000 3.113 139 V HA 0.765 4.886 4.120 0.000 0.000 0.316 139 V C -0.173 175.942 176.094 0.036 0.000 1.125 139 V CA -1.094 61.230 62.300 0.040 0.000 1.026 139 V CB 1.979 33.828 31.823 0.044 0.000 1.080 139 V HN 0.255 nan 8.190 nan 0.000 0.444 140 R N 0.327 120.845 120.500 0.029 0.000 2.854 140 R HA 0.467 4.807 4.340 0.000 0.000 0.271 140 R C -0.587 175.726 176.300 0.022 0.000 0.994 140 R CA -0.806 55.308 56.100 0.024 0.000 0.945 140 R CB 1.552 31.862 30.300 0.015 0.000 1.194 140 R HN 0.875 nan 8.270 nan 0.000 0.476 141 N N 0.002 118.713 118.700 0.018 0.000 2.353 141 N HA 0.053 4.793 4.740 0.000 0.000 0.248 141 N C 0.875 176.391 175.510 0.010 0.000 1.240 141 N CA 1.527 54.585 53.050 0.014 0.000 0.862 141 N CB 0.389 38.880 38.487 0.007 0.000 1.086 141 N HN 0.852 nan 8.380 nan 0.000 0.453 142 G N 0.409 109.215 108.800 0.009 0.000 2.225 142 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 142 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 142 G C 0.004 174.906 174.900 0.003 0.000 0.988 142 G CA -0.105 44.998 45.100 0.004 0.000 0.625 142 G HN 0.583 nan 8.290 nan 0.000 0.527 143 Q N -0.186 119.618 119.800 0.007 0.000 2.260 143 Q HA 0.572 4.912 4.340 0.000 0.000 0.242 143 Q C 0.093 176.094 176.000 0.002 0.000 0.932 143 Q CA -0.652 55.153 55.803 0.003 0.000 0.891 143 Q CB 2.270 31.012 28.738 0.006 0.000 1.222 143 Q HN 0.146 nan 8.270 nan 0.000 0.453 144 V N 3.136 123.045 119.914 -0.009 0.000 2.408 144 V HA 0.202 4.322 4.120 0.000 0.000 0.267 144 V C 0.144 176.229 176.094 -0.016 0.000 1.047 144 V CA -0.222 62.069 62.300 -0.016 0.000 0.937 144 V CB 0.544 32.350 31.823 -0.029 0.000 0.999 144 V HN 0.557 nan 8.190 nan 0.000 0.472 145 V N 3.929 123.839 119.914 -0.006 0.000 3.113 145 V HA 0.767 4.888 4.120 0.000 0.000 0.316 145 V C -0.464 175.620 176.094 -0.017 0.000 1.125 145 V CA -0.830 61.467 62.300 -0.006 0.000 1.026 145 V CB 2.299 34.134 31.823 0.021 0.000 1.080 145 V HN 0.365 nan 8.190 nan 0.000 0.444 146 V N 2.142 122.040 119.914 -0.027 0.000 2.370 146 V HA 0.875 4.996 4.120 0.000 0.000 0.283 146 V C 0.491 176.552 176.094 -0.056 0.000 1.023 146 V CA 0.481 62.762 62.300 -0.031 0.000 0.857 146 V CB 0.632 32.447 31.823 -0.013 0.000 0.985 146 V HN 1.448 nan 8.190 nan 0.000 0.443 147 A N 5.328 128.103 122.820 -0.075 0.000 2.479 147 A HA 0.946 5.267 4.320 0.000 0.000 0.296 147 A C -0.622 176.854 177.584 -0.181 0.000 1.121 147 A CA -0.952 50.971 52.037 -0.191 0.000 0.743 147 A CB 1.854 20.752 19.000 -0.172 0.000 1.323 147 A HN 0.728 nan 8.150 nan 0.000 0.415 148 R N 0.754 121.070 120.500 -0.307 0.000 2.476 148 R HA 0.652 4.993 4.340 0.000 0.000 0.305 148 R C -1.814 174.402 176.300 -0.139 0.000 0.965 148 R CA -0.374 55.617 56.100 -0.181 0.000 0.867 148 R CB 0.954 31.156 30.300 -0.163 0.000 1.176 148 R HN 0.658 nan 8.270 nan 0.000 0.447 149 I N 4.443 125.015 120.570 0.003 0.000 2.354 149 I HA 0.178 4.348 4.170 0.000 0.000 0.286 149 I C -0.407 175.741 176.117 0.052 0.000 1.007 149 I CA -0.571 60.793 61.300 0.106 0.000 1.167 149 I CB 1.751 39.842 38.000 0.152 0.000 1.320 149 I HN 0.711 nan 8.210 nan 0.000 0.458 150 D N 5.195 125.625 120.400 0.050 0.000 2.686 150 D HA -0.226 4.415 4.640 0.000 0.000 0.235 150 D C 0.354 176.656 176.300 0.003 0.000 1.160 150 D CA 1.264 55.279 54.000 0.025 0.000 0.645 150 D CB -0.550 40.266 40.800 0.028 0.000 1.039 150 D HN 0.850 nan 8.370 nan 0.000 0.423 151 D N -1.508 118.883 120.400 -0.015 0.000 2.328 151 D HA -0.206 4.434 4.640 0.000 0.000 0.167 151 D C 0.127 176.404 176.300 -0.038 0.000 1.205 151 D CA 1.716 55.697 54.000 -0.032 0.000 1.128 151 D CB -0.815 39.971 40.800 -0.024 0.000 1.157 151 D HN 0.596 nan 8.370 nan 0.000 0.468 152 E N 0.709 120.896 120.200 -0.021 0.000 2.376 152 E HA 0.277 4.627 4.350 0.000 0.000 0.266 152 E C -0.144 176.438 176.600 -0.032 0.000 1.009 152 E CA -0.035 56.351 56.400 -0.023 0.000 0.902 152 E CB 1.265 30.965 29.700 -0.001 0.000 0.972 152 E HN 0.014 nan 8.360 nan 0.000 0.439 153 V N 3.295 123.181 119.914 -0.047 0.000 2.567 153 V HA 0.332 4.452 4.120 0.000 0.000 0.289 153 V C 0.375 176.453 176.094 -0.028 0.000 1.049 153 V CA -0.146 62.123 62.300 -0.051 0.000 0.969 153 V CB 1.706 33.486 31.823 -0.071 0.000 0.995 153 V HN 0.682 nan 8.190 nan 0.000 0.471 154 T N 3.111 117.653 114.554 -0.020 0.000 2.868 154 T HA 0.610 4.960 4.350 0.000 0.000 0.306 154 T C -1.541 173.152 174.700 -0.013 0.000 1.224 154 T CA -0.322 61.774 62.100 -0.005 0.000 1.012 154 T CB 1.837 70.719 68.868 0.023 0.000 1.221 154 T HN 0.334 nan 8.240 nan 0.000 0.499 155 V N 5.291 125.191 119.914 -0.022 0.000 2.350 155 V HA 0.691 4.811 4.120 0.000 0.000 0.285 155 V C -0.368 175.706 176.094 -0.034 0.000 1.014 155 V CA -0.661 61.619 62.300 -0.033 0.000 0.831 155 V CB 1.266 33.057 31.823 -0.053 0.000 1.000 155 V HN 0.708 nan 8.190 nan 0.000 0.433 156 K N 2.947 123.338 120.400 -0.015 0.000 2.499 156 K HA 0.552 4.872 4.320 0.000 0.000 0.277 156 K C -0.889 175.711 176.600 -0.000 0.000 1.025 156 K CA -1.044 55.236 56.287 -0.011 0.000 0.900 156 K CB 2.615 35.125 32.500 0.017 0.000 1.494 156 K HN 0.490 nan 8.250 nan 0.000 0.442 157 R N 1.213 121.713 120.500 -0.001 0.000 2.297 157 R HA 0.291 4.631 4.340 0.000 0.000 0.308 157 R C -0.508 175.804 176.300 0.021 0.000 1.029 157 R CA -0.701 55.402 56.100 0.005 0.000 0.929 157 R CB 0.576 30.873 30.300 -0.005 0.000 1.046 157 R HN 0.420 nan 8.270 nan 0.000 0.461 158 L N 3.963 125.204 121.223 0.029 0.000 2.367 158 L HA 0.242 4.582 4.340 0.000 0.000 0.275 158 L C -0.619 176.262 176.870 0.019 0.000 1.129 158 L CA 0.779 55.643 54.840 0.040 0.000 0.839 158 L CB 0.580 42.673 42.059 0.057 0.000 1.133 158 L HN 0.593 nan 8.230 nan 0.000 0.453 159 K N 5.015 125.419 120.400 0.007 0.000 2.723 159 K HA 0.288 4.609 4.320 0.000 0.000 0.229 159 K C -0.927 175.656 176.600 -0.029 0.000 1.022 159 K CA -0.528 55.755 56.287 -0.008 0.000 1.045 159 K CB 0.624 33.118 32.500 -0.009 0.000 1.227 159 K HN 0.576 nan 8.250 nan 0.000 0.516 160 K N 2.106 122.489 120.400 -0.027 0.000 2.401 160 K HA 0.074 4.394 4.320 0.000 0.000 0.278 160 K C -0.037 176.535 176.600 -0.047 0.000 1.018 160 K CA 0.062 56.320 56.287 -0.049 0.000 0.981 160 K CB 0.734 33.217 32.500 -0.029 0.000 0.933 160 K HN 0.407 nan 8.250 nan 0.000 0.477 161 Q N 2.021 121.783 119.800 -0.064 0.000 3.048 161 Q HA 0.162 4.502 4.340 0.000 0.000 0.337 161 Q C 0.422 176.391 176.000 -0.051 0.000 0.845 161 Q CA 0.054 55.827 55.803 -0.051 0.000 0.942 161 Q CB 1.358 30.066 28.738 -0.051 0.000 1.454 161 Q HN 1.026 nan 8.270 nan 0.000 0.392 162 G N 2.444 111.219 108.800 -0.042 0.000 2.557 162 G HA2 -0.410 3.550 3.960 0.000 0.000 0.292 162 G HA3 -0.410 3.550 3.960 0.000 0.000 0.292 162 G C 0.567 175.439 174.900 -0.046 0.000 1.162 162 G CA 0.444 45.523 45.100 -0.036 0.000 0.964 162 G HN 0.544 nan 8.290 nan 0.000 0.541 163 N N 1.492 120.166 118.700 -0.044 0.000 2.398 163 N HA 0.198 4.938 4.740 0.000 0.000 0.188 163 N C 0.522 175.987 175.510 -0.074 0.000 1.122 163 N CA 0.456 53.476 53.050 -0.049 0.000 0.866 163 N CB 0.149 38.616 38.487 -0.033 0.000 0.970 163 N HN 0.372 nan 8.380 nan 0.000 0.462 164 K N 0.372 120.719 120.400 -0.089 0.000 2.350 164 K HA 0.602 4.923 4.320 0.000 0.000 0.241 164 K C -1.173 175.326 176.600 -0.169 0.000 0.994 164 K CA -0.800 55.415 56.287 -0.120 0.000 0.839 164 K CB 2.927 35.377 32.500 -0.083 0.000 1.244 164 K HN -0.279 nan 8.250 nan 0.000 0.443 165 V N 1.495 121.270 119.914 -0.232 0.000 2.686 165 V HA 0.265 4.385 4.120 0.000 0.000 0.306 165 V C -1.036 174.953 176.094 -0.175 0.000 1.065 165 V CA -0.853 61.284 62.300 -0.272 0.000 0.894 165 V CB 1.916 33.379 31.823 -0.600 0.000 1.004 165 V HN 0.707 nan 8.190 nan 0.000 0.424 166 E N 4.349 124.489 120.200 -0.100 0.000 2.171 166 E HA 0.608 4.958 4.350 0.000 0.000 0.271 166 E C -1.349 175.241 176.600 -0.016 0.000 0.916 166 E CA -0.633 55.739 56.400 -0.048 0.000 0.774 166 E CB 2.381 32.063 29.700 -0.030 0.000 1.128 166 E HN 0.491 nan 8.360 nan 0.000 0.403 167 L N 4.333 125.564 121.223 0.012 0.000 2.294 167 L HA 0.314 4.655 4.340 0.000 0.000 0.283 167 L C -0.957 175.932 176.870 0.031 0.000 1.015 167 L CA -0.917 53.947 54.840 0.040 0.000 0.831 167 L CB 0.449 42.555 42.059 0.079 0.000 1.217 167 L HN 0.265 nan 8.230 nan 0.000 0.420 168 L N 6.333 127.568 121.223 0.019 0.000 2.326 168 L HA 0.542 4.882 4.340 0.000 0.000 0.278 168 L C -1.874 174.993 176.870 -0.005 0.000 1.092 168 L CA -1.680 53.167 54.840 0.013 0.000 0.810 168 L CB 0.429 42.491 42.059 0.006 0.000 1.153 168 L HN 0.326 nan 8.230 nan 0.000 0.439 169 P HA 0.283 nan 4.420 nan 0.000 0.284 169 P C -0.950 176.310 177.300 -0.067 0.000 1.287 169 P CA -0.502 62.557 63.100 -0.068 0.000 0.824 169 P CB 1.515 33.190 31.700 -0.042 0.000 1.180 170 E N 0.916 121.044 120.200 -0.121 0.000 3.651 170 E HA 0.284 4.635 4.350 0.000 0.000 0.220 170 E C -0.703 175.838 176.600 -0.099 0.000 1.222 170 E CA -0.156 56.195 56.400 -0.081 0.000 1.114 170 E CB 0.031 29.686 29.700 -0.074 0.000 1.278 170 E HN 0.381 nan 8.360 nan 0.000 0.412 171 N N -0.059 118.607 118.700 -0.056 0.000 2.718 171 N HA 0.035 4.775 4.740 0.000 0.000 0.260 171 N C 0.165 175.751 175.510 0.126 0.000 1.089 171 N CA -0.159 52.896 53.050 0.007 0.000 1.021 171 N CB 1.438 39.870 38.487 -0.093 0.000 1.618 171 N HN -0.182 nan 8.380 nan 0.000 0.554 172 S N 1.913 117.676 115.700 0.104 0.000 2.442 172 S HA -0.086 4.384 4.470 0.000 0.000 0.236 172 S C 1.163 175.837 174.600 0.123 0.000 1.007 172 S CA 0.975 59.233 58.200 0.097 0.000 0.965 172 S CB 0.065 63.300 63.200 0.059 0.000 0.773 172 S HN 0.625 nan 8.310 nan 0.000 0.504 173 E N -0.481 119.832 120.200 0.189 0.000 2.358 173 E HA 0.059 4.409 4.350 0.000 0.000 0.195 173 E C -0.223 176.404 176.600 0.046 0.000 1.010 173 E CA 0.359 56.823 56.400 0.107 0.000 0.856 173 E CB 0.127 29.874 29.700 0.079 0.000 0.795 173 E HN 0.456 nan 8.360 nan 0.000 0.504 174 F N 1.042 120.991 119.950 -0.001 0.000 2.408 174 F HA 0.299 4.827 4.527 0.000 0.000 0.325 174 F C 0.617 176.417 175.800 -0.001 0.000 1.082 174 F CA -0.919 57.080 58.000 -0.001 0.000 1.032 174 F CB 1.042 40.041 39.000 0.000 0.000 1.259 174 F HN -0.287 nan 8.300 nan 0.000 0.503 175 K N 0.428 120.938 120.400 0.184 0.000 2.444 175 K HA 0.669 4.989 4.320 0.000 0.000 0.252 175 K C -3.181 173.483 176.600 0.107 0.000 0.993 175 K CA -2.108 54.242 56.287 0.105 0.000 0.847 175 K CB 1.405 33.933 32.500 0.046 0.000 1.340 175 K HN 0.142 nan 8.250 nan 0.000 0.446 176 P HA 0.127 nan 4.420 nan 0.000 0.269 176 P C -0.740 176.590 177.300 0.049 0.000 1.209 176 P CA -0.137 62.995 63.100 0.054 0.000 0.776 176 P CB 0.401 32.119 31.700 0.029 0.000 0.876 177 I N 1.988 122.588 120.570 0.051 0.000 2.325 177 I HA 0.145 4.316 4.170 0.000 0.000 0.291 177 I C -0.211 175.917 176.117 0.019 0.000 1.019 177 I CA -0.639 60.688 61.300 0.045 0.000 1.302 177 I CB 0.995 39.033 38.000 0.064 0.000 1.401 177 I HN -0.028 nan 8.210 nan 0.000 0.485 178 V N 7.751 127.669 119.914 0.006 0.000 2.370 178 V HA 0.298 4.419 4.120 0.000 0.000 0.279 178 V C 0.083 176.159 176.094 -0.029 0.000 1.029 178 V CA -0.617 61.671 62.300 -0.020 0.000 0.870 178 V CB 1.593 33.404 31.823 -0.018 0.000 0.984 178 V HN 0.376 nan 8.190 nan 0.000 0.451 179 V N 3.752 123.622 119.914 -0.073 0.000 2.398 179 V HA 0.395 4.516 4.120 0.000 0.000 0.286 179 V C -0.267 175.763 176.094 -0.106 0.000 1.026 179 V CA -0.524 61.725 62.300 -0.086 0.000 0.868 179 V CB 1.888 33.614 31.823 -0.162 0.000 0.982 179 V HN 0.867 nan 8.190 nan 0.000 0.443 180 D N 4.082 124.447 120.400 -0.059 0.000 2.412 180 D HA 0.309 4.949 4.640 0.000 0.000 0.224 180 D C 0.954 177.228 176.300 -0.043 0.000 1.093 180 D CA -0.266 53.702 54.000 -0.053 0.000 0.850 180 D CB 1.459 42.241 40.800 -0.029 0.000 1.046 180 D HN 0.442 nan 8.370 nan 0.000 0.507 181 L N 3.095 124.280 121.223 -0.064 0.000 2.353 181 L HA -0.068 4.272 4.340 0.000 0.000 0.220 181 L C 2.078 178.944 176.870 -0.007 0.000 1.133 181 L CA 0.717 55.535 54.840 -0.035 0.000 0.798 181 L CB -0.106 41.921 42.059 -0.053 0.000 0.922 181 L HN 0.225 nan 8.230 nan 0.000 0.445 182 R N 0.181 120.673 120.500 -0.013 0.000 2.299 182 R HA -0.053 4.288 4.340 0.000 0.000 0.197 182 R C 1.157 177.458 176.300 0.001 0.000 0.971 182 R CA 0.618 56.716 56.100 -0.005 0.000 1.030 182 R CB 0.126 30.421 30.300 -0.009 0.000 0.932 182 R HN 0.576 nan 8.270 nan 0.000 0.477 183 Q N -1.247 118.555 119.800 0.004 0.000 1.988 183 Q HA 0.190 4.530 4.340 0.000 0.000 0.202 183 Q C -0.477 175.533 176.000 0.017 0.000 0.760 183 Q CA -0.198 55.610 55.803 0.008 0.000 0.940 183 Q CB 0.881 29.621 28.738 0.003 0.000 1.214 183 Q HN 0.065 nan 8.270 nan 0.000 0.432 184 Q N 1.383 121.199 119.800 0.026 0.000 2.397 184 Q HA 0.498 4.838 4.340 0.000 0.000 0.275 184 Q C -1.025 175.020 176.000 0.075 0.000 1.090 184 Q CA -0.776 55.054 55.803 0.046 0.000 0.809 184 Q CB 2.427 31.195 28.738 0.050 0.000 1.362 184 Q HN 0.264 nan 8.270 nan 0.000 0.431 185 S N 0.967 116.715 115.700 0.080 0.000 2.545 185 S HA 0.667 5.137 4.470 0.000 0.000 0.275 185 S C -0.749 173.956 174.600 0.174 0.000 1.299 185 S CA -0.481 57.776 58.200 0.094 0.000 1.048 185 S CB 0.536 63.763 63.200 0.046 0.000 0.938 185 S HN 0.537 nan 8.310 nan 0.000 0.496 186 F N 1.846 121.794 119.950 -0.004 0.000 2.588 186 F HA 0.616 5.143 4.527 0.000 0.000 0.314 186 F C -0.687 175.112 175.800 -0.002 0.000 1.134 186 F CA -0.080 57.918 58.000 -0.003 0.000 0.961 186 F CB 1.995 40.994 39.000 -0.001 0.000 1.239 186 F HN 0.973 nan 8.300 nan 0.000 0.448 187 T N 4.535 118.636 114.554 -0.755 0.000 2.923 187 T HA 0.620 4.970 4.350 0.000 0.000 0.311 187 T C -1.447 172.851 174.700 -0.670 0.000 1.183 187 T CA -0.887 60.903 62.100 -0.517 0.000 1.020 187 T CB 1.644 70.371 68.868 -0.235 0.000 1.165 187 T HN 0.440 nan 8.240 nan 0.000 0.482 188 I N 2.966 123.318 120.570 -0.363 0.000 2.331 188 I HA 0.342 4.512 4.170 0.000 0.000 0.292 188 I C 1.017 177.057 176.117 -0.129 0.000 0.998 188 I CA -0.413 60.752 61.300 -0.224 0.000 1.267 188 I CB 1.470 39.429 38.000 -0.069 0.000 1.386 188 I HN 0.832 nan 8.210 nan 0.000 0.476 189 E N 3.973 124.116 120.200 -0.096 0.000 2.251 189 E HA 0.274 4.624 4.350 0.000 0.000 0.194 189 E C 0.913 177.531 176.600 0.030 0.000 0.964 189 E CA 0.249 56.633 56.400 -0.025 0.000 0.868 189 E CB 0.951 30.651 29.700 0.001 0.000 0.828 189 E HN 0.851 nan 8.360 nan 0.000 0.481 190 G N 0.418 109.223 108.800 0.008 0.000 2.342 190 G HA2 0.362 4.322 3.960 0.000 0.000 0.297 190 G HA3 0.362 4.322 3.960 0.000 0.000 0.297 190 G C -2.107 172.784 174.900 -0.015 0.000 1.313 190 G CA -0.799 44.302 45.100 0.001 0.000 0.830 190 G HN 0.022 nan 8.290 nan 0.000 0.506 191 L N 0.829 122.046 121.223 -0.010 0.000 2.307 191 L HA 0.866 5.206 4.340 0.000 0.000 0.284 191 L C 0.633 177.462 176.870 -0.068 0.000 1.023 191 L CA -0.477 54.355 54.840 -0.013 0.000 0.810 191 L CB 1.402 43.480 42.059 0.031 0.000 1.231 191 L HN 1.222 nan 8.230 nan 0.000 0.423 192 A N 4.239 127.012 122.820 -0.078 0.000 2.409 192 A HA 0.484 4.804 4.320 0.000 0.000 0.267 192 A C 0.637 178.164 177.584 -0.095 0.000 1.127 192 A CA 0.185 52.152 52.037 -0.116 0.000 0.795 192 A CB 0.293 19.235 19.000 -0.096 0.000 1.061 192 A HN 1.327 nan 8.150 nan 0.000 0.502 193 V N 0.418 120.250 119.914 -0.137 0.000 3.432 193 V HA 0.667 4.787 4.120 0.000 0.000 0.298 193 V C 0.557 176.647 176.094 -0.007 0.000 1.464 193 V CA 0.627 62.887 62.300 -0.066 0.000 1.046 193 V CB -0.517 31.282 31.823 -0.040 0.000 0.887 193 V HN 1.656 nan 8.190 nan 0.000 0.441 194 G N -0.733 107.992 108.800 -0.125 0.000 2.342 194 G HA2 0.543 4.503 3.960 0.000 0.000 0.297 194 G HA3 0.543 4.503 3.960 0.000 0.000 0.297 194 G C -1.947 172.895 174.900 -0.097 0.000 1.313 194 G CA 0.094 45.194 45.100 -0.000 0.000 0.830 194 G HN 0.542 nan 8.290 nan 0.000 0.506 195 V N 0.153 120.092 119.914 0.043 0.000 2.932 195 V HA 0.630 4.750 4.120 0.000 0.000 0.307 195 V C -0.762 175.378 176.094 0.076 0.000 1.147 195 V CA -0.564 61.736 62.300 -0.000 0.000 0.951 195 V CB 2.038 33.861 31.823 0.001 0.000 1.031 195 V HN 0.719 nan 8.190 nan 0.000 0.426 196 I N 3.822 124.414 120.570 0.038 0.000 2.447 196 I HA 0.561 4.732 4.170 0.000 0.000 0.287 196 I C -0.286 175.860 176.117 0.049 0.000 1.023 196 I CA -0.504 60.844 61.300 0.080 0.000 1.083 196 I CB 1.854 39.920 38.000 0.110 0.000 1.245 196 I HN 0.536 nan 8.210 nan 0.000 0.434 197 R N 6.501 127.033 120.500 0.054 0.000 2.343 197 R HA 0.467 4.807 4.340 0.000 0.000 0.320 197 R C -1.092 175.241 176.300 0.055 0.000 0.956 197 R CA -0.441 55.684 56.100 0.042 0.000 0.836 197 R CB 0.962 31.279 30.300 0.029 0.000 1.151 197 R HN 0.802 nan 8.270 nan 0.000 0.450 198 N N 0.000 118.737 118.700 0.062 0.000 1.763 198 N HA 0.000 4.740 4.740 0.000 0.000 0.220 198 N CA 0.000 53.090 53.050 0.067 0.000 0.885 198 N CB 0.000 38.548 38.487 0.102 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667