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 2r1v_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASKRALVILA KGAEEMETVI PVDVMRRAGI KVTVAGLAGK DPVQCSRDVV DATA SEQUENCE IXPDASLEDA KKEGPYDVVV LPGGNLGAQN LSESAAVKEI LKEQENRKGL DATA SEQUENCE IAAIAAGPTA LLAHEIGFGS KVTTHPLAKD KMMNGGHYTY SENRVEKDGL DATA SEQUENCE ILTSRGPGTS FEFALAIVEA LNGKEVAAQV KAPLVLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 S N 1.486 117.182 115.700 -0.007 0.000 2.584 3 S HA 0.433 4.903 4.470 0.001 0.000 0.273 3 S C 0.122 174.721 174.600 -0.003 0.000 1.311 3 S CA -0.617 57.581 58.200 -0.003 0.000 1.034 3 S CB 0.623 63.823 63.200 0.001 0.000 0.939 3 S HN 0.533 nan 8.310 nan 0.000 0.513 4 K N 2.182 122.584 120.400 0.002 0.000 2.219 4 K HA 0.336 4.656 4.320 0.001 0.000 0.258 4 K C 0.061 176.676 176.600 0.025 0.000 1.008 4 K CA -0.051 56.241 56.287 0.008 0.000 0.928 4 K CB 0.436 32.940 32.500 0.008 0.000 0.983 4 K HN 0.561 nan 8.250 nan 0.000 0.484 5 R N 0.063 120.591 120.500 0.048 0.000 2.599 5 R HA 0.608 4.948 4.340 0.001 0.000 0.295 5 R C -0.856 175.566 176.300 0.203 0.000 0.963 5 R CA -0.812 55.357 56.100 0.116 0.000 0.883 5 R CB 2.050 32.394 30.300 0.073 0.000 1.171 5 R HN 0.639 nan 8.270 nan 0.000 0.450 6 A N 2.702 125.637 122.820 0.193 0.000 2.355 6 A HA 0.597 4.918 4.320 0.001 0.000 0.317 6 A C -1.493 176.064 177.584 -0.045 0.000 1.094 6 A CA -0.656 51.436 52.037 0.091 0.000 0.764 6 A CB 1.352 20.360 19.000 0.013 0.000 1.230 6 A HN 0.530 nan 8.150 nan 0.000 0.448 7 L N 3.171 124.229 121.223 -0.274 0.000 2.305 7 L HA 0.677 5.018 4.340 0.001 0.000 0.284 7 L C -1.140 175.578 176.870 -0.253 0.000 1.013 7 L CA -0.246 54.265 54.840 -0.547 0.000 0.819 7 L CB 1.666 43.089 42.059 -1.061 0.000 1.227 7 L HN 0.388 nan 8.230 nan 0.000 0.417 8 V N 6.934 126.743 119.914 -0.175 0.000 2.357 8 V HA 0.415 4.535 4.120 0.001 0.000 0.284 8 V C 0.206 176.249 176.094 -0.084 0.000 1.018 8 V CA -0.458 61.788 62.300 -0.090 0.000 0.841 8 V CB 1.367 33.161 31.823 -0.048 0.000 0.991 8 V HN 0.590 nan 8.190 nan 0.000 0.437 9 I N 6.069 126.600 120.570 -0.065 0.000 2.322 9 I HA 0.271 4.441 4.170 0.001 0.000 0.292 9 I C -0.382 175.718 176.117 -0.028 0.000 1.060 9 I CA -0.329 60.941 61.300 -0.051 0.000 1.309 9 I CB 1.118 39.093 38.000 -0.041 0.000 1.415 9 I HN 0.395 nan 8.210 nan 0.000 0.492 10 L N 7.939 129.146 121.223 -0.027 0.000 2.265 10 L HA 0.747 5.087 4.340 0.001 0.000 0.289 10 L C -0.097 176.764 176.870 -0.014 0.000 1.033 10 L CA 0.038 54.867 54.840 -0.018 0.000 0.814 10 L CB 0.910 42.958 42.059 -0.019 0.000 1.203 10 L HN 0.666 nan 8.230 nan 0.000 0.423 11 A N 4.675 127.489 122.820 -0.010 0.000 2.354 11 A HA 0.554 4.874 4.320 0.001 0.000 0.321 11 A C -0.633 176.945 177.584 -0.009 0.000 1.125 11 A CA -0.884 51.149 52.037 -0.007 0.000 0.799 11 A CB 0.815 19.814 19.000 -0.002 0.000 1.293 11 A HN 0.700 nan 8.150 nan 0.000 0.452 12 K N 0.142 120.538 120.400 -0.007 0.000 2.484 12 K HA 0.325 4.646 4.320 0.001 0.000 0.280 12 K C 1.079 177.672 176.600 -0.012 0.000 1.013 12 K CA 1.459 57.741 56.287 -0.009 0.000 1.029 12 K CB -0.077 32.419 32.500 -0.007 0.000 0.902 12 K HN 1.843 nan 8.250 nan 0.000 0.481 13 G N 1.777 110.567 108.800 -0.015 0.000 2.175 13 G HA2 -0.277 3.684 3.960 0.001 0.000 0.244 13 G HA3 -0.277 3.684 3.960 0.001 0.000 0.244 13 G C 0.140 175.024 174.900 -0.026 0.000 0.982 13 G CA 0.043 45.130 45.100 -0.021 0.000 0.641 13 G HN 0.946 nan 8.290 nan 0.000 0.527 14 A N 0.047 122.853 122.820 -0.023 0.000 2.445 14 A HA 0.525 4.846 4.320 0.001 0.000 0.242 14 A C 0.671 178.236 177.584 -0.033 0.000 1.075 14 A CA 0.205 52.225 52.037 -0.028 0.000 0.777 14 A CB 0.375 19.362 19.000 -0.022 0.000 1.013 14 A HN 0.297 nan 8.150 nan 0.000 0.493 15 E N 1.421 121.596 120.200 -0.041 0.000 2.166 15 E HA 0.011 4.362 4.350 0.001 0.000 0.279 15 E C 1.093 177.671 176.600 -0.037 0.000 1.095 15 E CA -0.128 56.246 56.400 -0.043 0.000 0.888 15 E CB 0.567 30.233 29.700 -0.056 0.000 1.041 15 E HN 0.733 nan 8.360 nan 0.000 0.414 16 E N 4.942 125.124 120.200 -0.030 0.000 2.160 16 E HA -0.226 4.124 4.350 0.001 0.000 0.195 16 E C 1.389 177.970 176.600 -0.032 0.000 0.991 16 E CA 1.108 57.492 56.400 -0.026 0.000 0.810 16 E CB -0.201 29.488 29.700 -0.019 0.000 0.742 16 E HN 0.555 nan 8.360 nan 0.000 0.466 17 M N 0.669 120.248 119.600 -0.036 0.000 2.156 17 M HA -0.067 4.413 4.480 0.001 0.000 0.264 17 M C 1.911 178.167 176.300 -0.073 0.000 1.067 17 M CA 1.473 56.743 55.300 -0.050 0.000 1.131 17 M CB -0.208 32.370 32.600 -0.036 0.000 1.368 17 M HN 0.036 nan 8.290 nan 0.000 0.416 18 E N -0.502 119.660 120.200 -0.063 0.000 2.418 18 E HA -0.079 4.271 4.350 0.001 0.000 0.197 18 E C 1.543 178.124 176.600 -0.031 0.000 1.026 18 E CA 0.935 57.294 56.400 -0.068 0.000 0.862 18 E CB 0.015 29.659 29.700 -0.093 0.000 0.799 18 E HN 0.465 nan 8.360 nan 0.000 0.518 19 T N -0.252 114.283 114.554 -0.031 0.000 2.988 19 T HA -0.016 4.334 4.350 0.001 0.000 0.240 19 T C 2.072 176.758 174.700 -0.022 0.000 1.014 19 T CA 0.286 62.377 62.100 -0.015 0.000 1.155 19 T CB 0.019 68.876 68.868 -0.018 0.000 0.872 19 T HN -0.047 nan 8.240 nan 0.000 0.440 20 V N 1.905 121.797 119.914 -0.038 0.000 2.358 20 V HA -0.092 4.028 4.120 0.001 0.000 0.246 20 V C 2.395 178.446 176.094 -0.072 0.000 1.047 20 V CA 1.393 63.668 62.300 -0.042 0.000 1.035 20 V CB -0.673 31.129 31.823 -0.035 0.000 0.658 20 V HN 0.441 nan 8.190 nan 0.000 0.452 21 I N 0.032 120.522 120.570 -0.134 0.000 2.179 21 I HA -0.166 4.005 4.170 0.001 0.000 0.242 21 I C -0.161 175.861 176.117 -0.158 0.000 1.088 21 I CA 1.794 62.939 61.300 -0.258 0.000 1.357 21 I CB -1.406 36.283 38.000 -0.518 0.000 1.051 21 I HN 0.363 nan 8.210 nan 0.000 0.409 22 P HA -0.088 nan 4.420 nan 0.000 0.217 22 P C 1.994 179.274 177.300 -0.034 0.000 1.151 22 P CA 1.043 64.127 63.100 -0.027 0.000 0.828 22 P CB 0.092 31.834 31.700 0.070 0.000 0.788 23 V N 0.548 120.447 119.914 -0.024 0.000 2.295 23 V HA -0.259 3.862 4.120 0.001 0.000 0.246 23 V C 2.283 178.369 176.094 -0.014 0.000 1.049 23 V CA 2.251 64.540 62.300 -0.018 0.000 1.024 23 V CB -1.138 30.676 31.823 -0.015 0.000 0.648 23 V HN 0.194 nan 8.190 nan 0.000 0.447 24 D N 0.149 120.540 120.400 -0.016 0.000 2.084 24 D HA -0.145 4.495 4.640 0.001 0.000 0.194 24 D C 2.127 178.435 176.300 0.014 0.000 0.990 24 D CA 1.746 55.747 54.000 0.002 0.000 0.826 24 D CB -0.059 40.745 40.800 0.006 0.000 0.971 24 D HN 0.265 nan 8.370 nan 0.000 0.453 25 V N 1.046 120.966 119.914 0.010 0.000 2.343 25 V HA -0.247 3.873 4.120 0.001 0.000 0.247 25 V C 2.755 178.855 176.094 0.010 0.000 1.051 25 V CA 1.521 63.840 62.300 0.031 0.000 1.036 25 V CB -0.441 31.405 31.823 0.038 0.000 0.654 25 V HN 0.274 nan 8.190 nan 0.000 0.451 26 M N -0.928 118.665 119.600 -0.012 0.000 2.175 26 M HA -0.157 4.324 4.480 0.001 0.000 0.264 26 M C 2.442 178.740 176.300 -0.002 0.000 1.063 26 M CA 1.727 57.017 55.300 -0.017 0.000 1.119 26 M CB -0.438 32.144 32.600 -0.030 0.000 1.377 26 M HN 0.203 nan 8.290 nan 0.000 0.415 27 R N -0.228 120.274 120.500 0.003 0.000 2.115 27 R HA -0.068 4.272 4.340 0.001 0.000 0.230 27 R C 2.175 178.482 176.300 0.013 0.000 1.111 27 R CA 1.068 57.174 56.100 0.009 0.000 0.976 27 R CB -0.196 30.110 30.300 0.010 0.000 0.870 27 R HN 0.367 nan 8.270 nan 0.000 0.445 28 R N 0.053 120.564 120.500 0.017 0.000 2.152 28 R HA -0.034 4.307 4.340 0.001 0.000 0.232 28 R C 1.794 178.104 176.300 0.016 0.000 1.117 28 R CA 1.191 57.303 56.100 0.021 0.000 0.981 28 R CB -0.051 30.269 30.300 0.034 0.000 0.870 28 R HN 0.145 nan 8.270 nan 0.000 0.451 29 A N -0.066 122.761 122.820 0.011 0.000 2.251 29 A HA 0.239 4.560 4.320 0.001 0.000 0.209 29 A C 1.295 178.881 177.584 0.005 0.000 1.187 29 A CA 0.630 52.671 52.037 0.007 0.000 0.823 29 A CB -0.045 18.956 19.000 0.000 0.000 0.846 29 A HN 0.414 nan 8.150 nan 0.000 0.486 30 G N -0.740 108.064 108.800 0.007 0.000 2.136 30 G HA2 -0.226 3.734 3.960 0.001 0.000 0.242 30 G HA3 -0.226 3.734 3.960 0.001 0.000 0.242 30 G C 0.083 174.987 174.900 0.007 0.000 0.989 30 G CA 0.308 45.412 45.100 0.007 0.000 0.682 30 G HN 0.474 nan 8.290 nan 0.000 0.522 31 I N 0.575 121.149 120.570 0.007 0.000 2.428 31 I HA 0.240 4.410 4.170 0.001 0.000 0.289 31 I C 0.744 176.873 176.117 0.019 0.000 1.019 31 I CA -0.388 60.919 61.300 0.011 0.000 1.351 31 I CB 1.014 39.017 38.000 0.005 0.000 1.412 31 I HN -0.047 nan 8.210 nan 0.000 0.513 32 K N 5.678 126.096 120.400 0.030 0.000 2.292 32 K HA 0.347 4.668 4.320 0.001 0.000 0.290 32 K C -0.961 175.676 176.600 0.063 0.000 1.083 32 K CA -0.317 55.994 56.287 0.041 0.000 0.918 32 K CB 0.743 33.268 32.500 0.041 0.000 1.089 32 K HN 0.317 nan 8.250 nan 0.000 0.473 33 V N 2.917 122.857 119.914 0.044 0.000 2.427 33 V HA 0.192 4.313 4.120 0.001 0.000 0.286 33 V C 0.144 176.258 176.094 0.034 0.000 1.034 33 V CA -0.612 61.709 62.300 0.034 0.000 0.893 33 V CB 1.685 33.513 31.823 0.008 0.000 0.982 33 V HN 0.659 nan 8.190 nan 0.000 0.452 34 T N 4.286 118.852 114.554 0.021 0.000 2.809 34 T HA 0.380 4.730 4.350 0.001 0.000 0.296 34 T C -0.233 174.437 174.700 -0.049 0.000 1.015 34 T CA -0.292 61.813 62.100 0.008 0.000 0.954 34 T CB 1.273 70.175 68.868 0.057 0.000 0.950 34 T HN 0.349 nan 8.240 nan 0.000 0.450 35 V N 3.678 123.576 119.914 -0.028 0.000 2.372 35 V HA 0.549 4.669 4.120 0.001 0.000 0.261 35 V C 0.533 176.606 176.094 -0.035 0.000 1.055 35 V CA -0.683 61.595 62.300 -0.036 0.000 0.930 35 V CB 0.229 32.040 31.823 -0.020 0.000 1.031 35 V HN 1.015 nan 8.190 nan 0.000 0.479 36 A N 4.322 127.109 122.820 -0.055 0.000 2.276 36 A HA 0.742 5.063 4.320 0.001 0.000 0.316 36 A C 0.628 178.192 177.584 -0.034 0.000 1.229 36 A CA -0.179 51.831 52.037 -0.045 0.000 0.851 36 A CB 0.893 19.850 19.000 -0.071 0.000 1.165 36 A HN 0.911 nan 8.150 nan 0.000 0.513 37 G N 1.349 110.137 108.800 -0.020 0.000 2.358 37 G HA2 0.399 4.359 3.960 0.001 0.000 0.273 37 G HA3 0.399 4.359 3.960 0.001 0.000 0.273 37 G C 0.702 175.594 174.900 -0.014 0.000 1.215 37 G CA -0.299 44.792 45.100 -0.015 0.000 0.910 37 G HN 0.851 nan 8.290 nan 0.000 0.467 38 L N 3.675 124.891 121.223 -0.012 0.000 2.012 38 L HA -0.064 4.277 4.340 0.001 0.000 0.210 38 L C 2.783 179.650 176.870 -0.004 0.000 1.073 38 L CA 2.840 57.675 54.840 -0.009 0.000 0.748 38 L CB -0.356 41.701 42.059 -0.003 0.000 0.891 38 L HN 0.532 nan 8.230 nan 0.000 0.431 39 A N -1.745 121.074 122.820 -0.003 0.000 2.067 39 A HA 0.470 4.790 4.320 0.001 0.000 0.217 39 A C 1.276 178.860 177.584 -0.001 0.000 1.156 39 A CA 1.037 53.073 52.037 -0.001 0.000 0.683 39 A CB -0.639 18.360 19.000 -0.001 0.000 0.808 39 A HN 0.676 nan 8.150 nan 0.000 0.455 40 G N -1.405 107.393 108.800 -0.003 0.000 2.373 40 G HA2 0.188 4.148 3.960 0.001 0.000 0.250 40 G HA3 0.188 4.148 3.960 0.001 0.000 0.250 40 G C 0.191 175.090 174.900 -0.002 0.000 1.304 40 G CA 0.170 45.270 45.100 -0.001 0.000 0.948 40 G HN 0.117 nan 8.290 nan 0.000 0.474 41 K N 0.301 120.701 120.400 -0.000 0.000 2.361 41 K HA 0.205 4.526 4.320 0.001 0.000 0.196 41 K C 0.381 176.981 176.600 -0.000 0.000 1.039 41 K CA 0.694 56.981 56.287 0.000 0.000 1.001 41 K CB -0.119 32.382 32.500 0.002 0.000 0.795 41 K HN 0.381 nan 8.250 nan 0.000 0.495 42 D N 2.506 122.905 120.400 -0.001 0.000 2.378 42 D HA 0.022 4.663 4.640 0.001 0.000 0.238 42 D C -2.249 174.049 176.300 -0.002 0.000 1.180 42 D CA -1.363 52.637 54.000 -0.001 0.000 0.895 42 D CB 0.293 41.092 40.800 -0.001 0.000 1.192 42 D HN 0.177 nan 8.370 nan 0.000 0.438 43 P HA 0.019 nan 4.420 nan 0.000 0.269 43 P C -0.672 176.625 177.300 -0.004 0.000 1.215 43 P CA -0.222 62.877 63.100 -0.003 0.000 0.780 43 P CB 0.624 32.323 31.700 -0.002 0.000 0.898 44 V N 3.115 123.026 119.914 -0.005 0.000 2.459 44 V HA 0.236 4.357 4.120 0.001 0.000 0.295 44 V C 0.553 176.643 176.094 -0.007 0.000 1.029 44 V CA -0.518 61.778 62.300 -0.007 0.000 0.874 44 V CB 1.194 33.012 31.823 -0.008 0.000 0.985 44 V HN 0.556 nan 8.190 nan 0.000 0.438 45 Q N 3.421 123.217 119.800 -0.007 0.000 2.361 45 Q HA 0.283 4.624 4.340 0.001 0.000 0.250 45 Q C -0.400 175.594 176.000 -0.011 0.000 1.023 45 Q CA -0.420 55.378 55.803 -0.008 0.000 0.915 45 Q CB 0.679 29.413 28.738 -0.007 0.000 1.238 45 Q HN 0.891 nan 8.270 nan 0.000 0.451 46 C N 1.692 120.985 119.300 -0.012 0.000 2.553 46 C HA 0.071 4.532 4.460 0.001 0.000 0.345 46 C C 2.283 177.263 174.990 -0.017 0.000 1.369 46 C CA 0.118 59.127 59.018 -0.015 0.000 2.447 46 C CB 0.734 28.465 27.740 -0.016 0.000 2.358 46 C HN 1.091 nan 8.230 nan 0.000 0.676 47 S N 0.766 116.453 115.700 -0.022 0.000 2.387 47 S HA -0.192 4.279 4.470 0.001 0.000 0.230 47 S C 1.178 175.766 174.600 -0.021 0.000 1.035 47 S CA 1.492 59.677 58.200 -0.025 0.000 1.014 47 S CB -0.286 62.893 63.200 -0.034 0.000 0.836 47 S HN 0.741 nan 8.310 nan 0.000 0.466 48 R N 1.025 121.515 120.500 -0.018 0.000 2.694 48 R HA 0.324 4.664 4.340 0.001 0.000 0.334 48 R C -0.395 175.899 176.300 -0.010 0.000 1.143 48 R CA 0.189 56.281 56.100 -0.013 0.000 1.073 48 R CB -0.582 29.710 30.300 -0.012 0.000 1.366 48 R HN 0.233 nan 8.270 nan 0.000 0.577 49 D N -1.659 118.735 120.400 -0.010 0.000 3.077 49 D HA -0.163 4.478 4.640 0.001 0.000 0.217 49 D C -0.580 175.716 176.300 -0.006 0.000 1.162 49 D CA 0.878 54.874 54.000 -0.008 0.000 0.943 49 D CB -1.138 39.658 40.800 -0.006 0.000 1.122 49 D HN 0.063 nan 8.370 nan 0.000 0.413 50 V N 0.907 120.817 119.914 -0.007 0.000 2.555 50 V HA 0.192 4.312 4.120 0.001 0.000 0.286 50 V C 0.899 176.990 176.094 -0.006 0.000 1.044 50 V CA -0.357 61.940 62.300 -0.005 0.000 1.026 50 V CB 1.785 33.605 31.823 -0.006 0.000 0.981 50 V HN -0.060 nan 8.190 nan 0.000 0.480 51 V N 7.529 127.440 119.914 -0.004 0.000 2.350 51 V HA 0.463 4.583 4.120 0.001 0.000 0.276 51 V C 0.160 176.252 176.094 -0.004 0.000 1.028 51 V CA -0.094 62.203 62.300 -0.004 0.000 0.860 51 V CB 1.032 32.853 31.823 -0.003 0.000 0.990 51 V HN 0.630 nan 8.190 nan 0.000 0.453 55 D N -0.170 120.230 120.400 -0.001 0.000 2.224 55 D HA 0.327 4.967 4.640 0.001 0.000 0.205 55 D C 0.855 177.160 176.300 0.008 0.000 0.965 55 D CA 1.568 55.571 54.000 0.006 0.000 0.852 55 D CB 0.432 41.238 40.800 0.010 0.000 0.947 55 D HN 0.704 nan 8.370 nan 0.000 0.494 56 A N -0.258 122.565 122.820 0.005 0.000 2.540 56 A HA 0.470 4.791 4.320 0.001 0.000 0.291 56 A C -0.660 176.926 177.584 0.003 0.000 1.083 56 A CA -0.488 51.554 52.037 0.009 0.000 0.650 56 A CB 0.647 19.659 19.000 0.019 0.000 1.292 56 A HN 0.020 nan 8.150 nan 0.000 0.435 57 S N -0.359 115.344 115.700 0.005 0.000 2.617 57 S HA 0.420 4.891 4.470 0.001 0.000 0.269 57 S C 0.960 175.560 174.600 -0.000 0.000 1.292 57 S CA 0.111 58.312 58.200 0.001 0.000 1.010 57 S CB 0.916 64.118 63.200 0.003 0.000 0.944 57 S HN 1.759 nan 8.310 nan 0.000 0.536 58 L N 1.068 122.286 121.223 -0.008 0.000 2.093 58 L HA 0.008 4.348 4.340 0.001 0.000 0.208 58 L C 2.501 179.372 176.870 0.002 0.000 1.085 58 L CA 2.057 56.889 54.840 -0.013 0.000 0.755 58 L CB -1.047 40.999 42.059 -0.022 0.000 0.904 58 L HN 1.022 nan 8.230 nan 0.000 0.435 59 E N -0.828 119.374 120.200 0.004 0.000 2.085 59 E HA -0.251 4.099 4.350 0.001 0.000 0.194 59 E C 1.502 178.113 176.600 0.019 0.000 0.994 59 E CA 1.655 58.061 56.400 0.009 0.000 0.801 59 E CB 0.006 29.709 29.700 0.006 0.000 0.743 59 E HN 0.580 nan 8.360 nan 0.000 0.453 60 D N -0.235 120.177 120.400 0.021 0.000 2.137 60 D HA -0.046 4.595 4.640 0.001 0.000 0.202 60 D C 1.839 178.171 176.300 0.053 0.000 0.970 60 D CA 1.127 55.145 54.000 0.030 0.000 0.837 60 D CB -0.219 40.595 40.800 0.024 0.000 0.981 60 D HN 0.269 nan 8.370 nan 0.000 0.475 61 A N 1.387 124.245 122.820 0.062 0.000 1.972 61 A HA -0.200 4.121 4.320 0.001 0.000 0.219 61 A C 2.061 179.758 177.584 0.189 0.000 1.169 61 A CA 1.394 53.506 52.037 0.125 0.000 0.635 61 A CB -0.485 18.551 19.000 0.060 0.000 0.810 61 A HN 0.109 nan 8.150 nan 0.000 0.446 62 K N 0.214 120.680 120.400 0.110 0.000 2.103 62 K HA -0.172 4.148 4.320 0.001 0.000 0.207 62 K C 1.561 178.222 176.600 0.102 0.000 1.048 62 K CA 1.712 58.067 56.287 0.113 0.000 0.930 62 K CB -0.165 32.364 32.500 0.049 0.000 0.716 62 K HN 0.489 nan 8.250 nan 0.000 0.444 63 K N 0.147 120.587 120.400 0.068 0.000 2.432 63 K HA -0.019 4.301 4.320 0.001 0.000 0.196 63 K C 0.736 177.347 176.600 0.018 0.000 1.038 63 K CA 0.496 56.804 56.287 0.035 0.000 0.986 63 K CB 0.326 32.839 32.500 0.022 0.000 0.782 63 K HN 0.105 nan 8.250 nan 0.000 0.485 64 E N 0.713 120.938 120.200 0.041 0.000 2.451 64 E HA 0.077 4.428 4.350 0.001 0.000 0.194 64 E C 0.702 177.169 176.600 -0.222 0.000 1.027 64 E CA -0.057 56.323 56.400 -0.034 0.000 0.914 64 E CB 0.471 30.187 29.700 0.026 0.000 1.054 64 E HN 0.265 nan 8.360 nan 0.000 0.461 65 G N 2.740 111.442 108.800 -0.164 0.000 2.588 65 G HA2 0.303 4.263 3.960 0.001 0.000 0.278 65 G HA3 0.303 4.263 3.960 0.001 0.000 0.278 65 G C -1.882 172.857 174.900 -0.268 0.000 1.307 65 G CA -0.652 44.241 45.100 -0.344 0.000 1.016 65 G HN 0.026 nan 8.290 nan 0.000 0.503 66 P HA 0.380 nan 4.420 nan 0.000 0.281 66 P C -1.619 175.485 177.300 -0.327 0.000 1.264 66 P CA -0.396 62.600 63.100 -0.174 0.000 0.824 66 P CB 1.072 32.735 31.700 -0.063 0.000 1.092 67 Y N -0.736 119.559 120.300 -0.009 0.000 2.446 67 Y HA 0.180 4.730 4.550 0.000 0.000 0.338 67 Y C 1.721 177.615 175.900 -0.011 0.000 1.055 67 Y CA -0.261 57.834 58.100 -0.010 0.000 1.101 67 Y CB 1.148 39.602 38.460 -0.009 0.000 1.221 67 Y HN 0.325 nan 8.280 nan 0.000 0.460 68 D N 0.686 121.164 120.400 0.130 0.000 2.312 68 D HA -0.025 4.615 4.640 0.001 0.000 0.211 68 D C -0.371 175.967 176.300 0.063 0.000 0.964 68 D CA 1.196 55.236 54.000 0.066 0.000 0.877 68 D CB 0.740 41.563 40.800 0.037 0.000 0.924 68 D HN 0.183 nan 8.370 nan 0.000 0.515 69 V N 0.530 120.496 119.914 0.088 0.000 3.000 69 V HA 0.231 4.352 4.120 0.001 0.000 0.300 69 V C -1.603 174.506 176.094 0.026 0.000 1.251 69 V CA -0.702 61.622 62.300 0.039 0.000 0.972 69 V CB 2.575 34.394 31.823 -0.007 0.000 1.065 69 V HN -0.274 nan 8.190 nan 0.000 0.431 70 V N 6.497 126.415 119.914 0.007 0.000 2.409 70 V HA 0.583 4.704 4.120 0.001 0.000 0.291 70 V C -0.336 175.756 176.094 -0.004 0.000 1.020 70 V CA -0.530 61.751 62.300 -0.031 0.000 0.848 70 V CB 1.810 33.624 31.823 -0.016 0.000 0.990 70 V HN 0.670 nan 8.190 nan 0.000 0.430 71 V N 6.607 126.513 119.914 -0.014 0.000 2.417 71 V HA 0.492 4.612 4.120 0.001 0.000 0.291 71 V C -0.245 175.884 176.094 0.059 0.000 1.024 71 V CA -0.516 61.816 62.300 0.054 0.000 0.861 71 V CB 1.697 33.548 31.823 0.047 0.000 0.985 71 V HN 0.640 nan 8.190 nan 0.000 0.436 72 L N 7.209 128.492 121.223 0.100 0.000 2.295 72 L HA 0.471 4.811 4.340 0.001 0.000 0.281 72 L C -2.511 174.379 176.870 0.034 0.000 1.018 72 L CA -1.638 53.235 54.840 0.054 0.000 0.841 72 L CB 1.775 43.863 42.059 0.048 0.000 1.218 72 L HN 0.407 nan 8.230 nan 0.000 0.424 73 P HA 0.152 nan 4.420 nan 0.000 0.273 73 P C 0.187 177.454 177.300 -0.055 0.000 1.250 73 P CA -0.183 62.903 63.100 -0.024 0.000 0.793 73 P CB 0.842 32.533 31.700 -0.014 0.000 1.011 74 G N -0.966 107.783 108.800 -0.085 0.000 2.630 74 G HA2 0.562 4.522 3.960 0.001 0.000 0.223 74 G HA3 0.562 4.522 3.960 0.001 0.000 0.223 74 G C -0.212 174.649 174.900 -0.065 0.000 1.434 74 G CA -0.521 44.530 45.100 -0.081 0.000 1.057 74 G HN 0.821 nan 8.290 nan 0.000 0.570 75 G N -1.131 107.623 108.800 -0.076 0.000 3.355 75 G HA2 -0.146 3.814 3.960 0.001 0.000 0.686 75 G HA3 -0.146 3.814 3.960 0.001 0.000 0.686 75 G C 0.461 175.322 174.900 -0.065 0.000 1.097 75 G CA 0.236 45.293 45.100 -0.072 0.000 0.881 75 G HN 0.560 nan 8.290 nan 0.000 0.550 76 N N 0.656 119.310 118.700 -0.076 0.000 2.036 76 N HA -0.153 4.588 4.740 0.001 0.000 0.195 76 N C 2.484 177.969 175.510 -0.041 0.000 1.037 76 N CA 1.886 54.899 53.050 -0.061 0.000 0.855 76 N CB -0.152 38.295 38.487 -0.066 0.000 1.033 76 N HN 0.497 nan 8.380 nan 0.000 0.423 77 L N 0.724 121.925 121.223 -0.037 0.000 2.093 77 L HA 0.005 4.346 4.340 0.001 0.000 0.208 77 L C 2.511 179.369 176.870 -0.020 0.000 1.085 77 L CA 1.389 56.214 54.840 -0.025 0.000 0.755 77 L CB -1.113 40.932 42.059 -0.023 0.000 0.904 77 L HN 0.186 nan 8.230 nan 0.000 0.435 78 G N -0.931 107.855 108.800 -0.024 0.000 2.421 78 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 78 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 78 G C 1.732 176.625 174.900 -0.012 0.000 1.171 78 G CA 0.764 45.853 45.100 -0.018 0.000 0.775 78 G HN 0.466 nan 8.290 nan 0.000 0.543 79 A N 0.169 122.977 122.820 -0.019 0.000 1.933 79 A HA -0.087 4.234 4.320 0.001 0.000 0.218 79 A C 2.270 179.849 177.584 -0.008 0.000 1.175 79 A CA 2.028 54.057 52.037 -0.013 0.000 0.628 79 A CB -0.469 18.517 19.000 -0.024 0.000 0.814 79 A HN 0.482 nan 8.150 nan 0.000 0.444 80 Q N -0.242 119.551 119.800 -0.012 0.000 2.084 80 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 80 Q C 1.678 177.679 176.000 0.002 0.000 0.978 80 Q CA 1.660 57.457 55.803 -0.010 0.000 0.844 80 Q CB -0.172 28.559 28.738 -0.012 0.000 0.898 80 Q HN 0.657 nan 8.270 nan 0.000 0.426 81 N N 0.433 119.137 118.700 0.006 0.000 2.166 81 N HA -0.126 4.615 4.740 0.001 0.000 0.186 81 N C 1.889 177.421 175.510 0.038 0.000 1.019 81 N CA 1.001 54.061 53.050 0.016 0.000 0.856 81 N CB -0.198 38.294 38.487 0.009 0.000 0.993 81 N HN 0.301 nan 8.380 nan 0.000 0.426 82 L N 0.543 121.791 121.223 0.042 0.000 2.093 82 L HA -0.083 4.257 4.340 0.001 0.000 0.208 82 L C 2.165 179.137 176.870 0.170 0.000 1.085 82 L CA 0.822 55.714 54.840 0.087 0.000 0.755 82 L CB -0.354 41.746 42.059 0.069 0.000 0.904 82 L HN 0.061 nan 8.230 nan 0.000 0.435 83 S N -0.479 115.256 115.700 0.058 0.000 2.423 83 S HA -0.148 4.322 4.470 0.001 0.000 0.231 83 S C 1.651 176.230 174.600 -0.035 0.000 1.014 83 S CA 1.068 59.215 58.200 -0.089 0.000 0.965 83 S CB -0.135 62.998 63.200 -0.112 0.000 0.785 83 S HN 0.471 nan 8.310 nan 0.000 0.495 84 E N 0.871 121.102 120.200 0.051 0.000 2.474 84 E HA 0.125 4.475 4.350 0.001 0.000 0.194 84 E C 0.378 177.044 176.600 0.110 0.000 1.041 84 E CA -0.163 56.276 56.400 0.065 0.000 0.874 84 E CB 0.287 30.007 29.700 0.033 0.000 0.914 84 E HN 0.172 nan 8.360 nan 0.000 0.498 85 S N 0.192 115.981 115.700 0.148 0.000 2.474 85 S HA 0.308 4.778 4.470 0.001 0.000 0.276 85 S C 0.970 175.612 174.600 0.070 0.000 1.227 85 S CA -0.132 58.125 58.200 0.094 0.000 1.050 85 S CB 1.231 64.467 63.200 0.060 0.000 0.939 85 S HN 0.248 nan 8.310 nan 0.000 0.490 86 A N 5.282 128.118 122.820 0.028 0.000 1.968 86 A HA 0.206 4.526 4.320 0.001 0.000 0.217 86 A C 2.296 179.837 177.584 -0.072 0.000 1.169 86 A CA 1.411 53.440 52.037 -0.013 0.000 0.638 86 A CB -1.087 17.914 19.000 0.002 0.000 0.812 86 A HN 1.125 nan 8.150 nan 0.000 0.446 87 A N -0.397 122.392 122.820 -0.052 0.000 1.902 87 A HA 0.002 4.322 4.320 0.001 0.000 0.217 87 A C 2.193 179.714 177.584 -0.105 0.000 1.181 87 A CA 1.751 53.752 52.037 -0.060 0.000 0.623 87 A CB -0.865 18.116 19.000 -0.032 0.000 0.818 87 A HN 0.359 nan 8.150 nan 0.000 0.443 88 V N 0.318 120.153 119.914 -0.131 0.000 2.343 88 V HA -0.271 3.850 4.120 0.001 0.000 0.247 88 V C 2.520 178.369 176.094 -0.408 0.000 1.051 88 V CA 2.336 64.524 62.300 -0.186 0.000 1.036 88 V CB -0.671 31.102 31.823 -0.084 0.000 0.654 88 V HN 0.680 nan 8.190 nan 0.000 0.451 89 K N 0.127 120.099 120.400 -0.713 0.000 2.044 89 K HA -0.301 4.019 4.320 0.001 0.000 0.210 89 K C 2.203 178.625 176.600 -0.296 0.000 1.049 89 K CA 2.231 58.048 56.287 -0.783 0.000 0.927 89 K CB -0.120 32.097 32.500 -0.471 0.000 0.713 89 K HN 0.428 nan 8.250 nan 0.000 0.443 90 E N 0.907 120.994 120.200 -0.187 0.000 2.077 90 E HA -0.137 4.214 4.350 0.001 0.000 0.193 90 E C 1.839 178.393 176.600 -0.076 0.000 0.989 90 E CA 1.393 57.734 56.400 -0.099 0.000 0.800 90 E CB -0.150 29.511 29.700 -0.066 0.000 0.746 90 E HN 0.402 nan 8.360 nan 0.000 0.452 91 I N 0.102 120.623 120.570 -0.081 0.000 2.179 91 I HA -0.280 3.891 4.170 0.001 0.000 0.242 91 I C 2.258 178.355 176.117 -0.034 0.000 1.088 91 I CA 0.964 62.239 61.300 -0.041 0.000 1.357 91 I CB -0.263 37.712 38.000 -0.042 0.000 1.051 91 I HN 0.161 nan 8.210 nan 0.000 0.409 92 L N 0.297 121.482 121.223 -0.064 0.000 2.056 92 L HA -0.190 4.150 4.340 0.001 0.000 0.207 92 L C 2.559 179.417 176.870 -0.020 0.000 1.078 92 L CA 1.405 56.229 54.840 -0.027 0.000 0.749 92 L CB -0.577 41.473 42.059 -0.015 0.000 0.901 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 K N 0.120 120.494 120.400 -0.043 0.000 2.057 93 K HA -0.184 4.136 4.320 0.001 0.000 0.207 93 K C 1.996 178.584 176.600 -0.020 0.000 1.049 93 K CA 1.390 57.657 56.287 -0.034 0.000 0.931 93 K CB -0.081 32.390 32.500 -0.048 0.000 0.714 93 K HN 0.367 nan 8.250 nan 0.000 0.440 94 E N 0.590 120.780 120.200 -0.017 0.000 2.072 94 E HA -0.234 4.116 4.350 0.001 0.000 0.191 94 E C 2.155 178.760 176.600 0.008 0.000 0.985 94 E CA 1.005 57.403 56.400 -0.004 0.000 0.801 94 E CB 0.058 29.759 29.700 0.001 0.000 0.750 94 E HN 0.176 nan 8.360 nan 0.000 0.452 95 Q N 1.296 121.106 119.800 0.016 0.000 2.084 95 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 95 Q C 1.862 177.875 176.000 0.022 0.000 0.978 95 Q CA 1.790 57.610 55.803 0.028 0.000 0.844 95 Q CB -0.030 28.730 28.738 0.036 0.000 0.898 95 Q HN 0.271 nan 8.270 nan 0.000 0.426 96 E N -0.487 119.723 120.200 0.017 0.000 2.072 96 E HA -0.203 4.148 4.350 0.001 0.000 0.191 96 E C 1.583 178.189 176.600 0.010 0.000 0.985 96 E CA 1.289 57.700 56.400 0.017 0.000 0.801 96 E CB -0.162 29.545 29.700 0.012 0.000 0.750 96 E HN 0.564 nan 8.360 nan 0.000 0.452 97 N N -0.038 118.663 118.700 0.002 0.000 2.120 97 N HA -0.148 4.592 4.740 0.001 0.000 0.188 97 N C 1.846 177.358 175.510 0.003 0.000 1.024 97 N CA 0.602 53.652 53.050 -0.001 0.000 0.852 97 N CB -0.058 38.425 38.487 -0.006 0.000 1.003 97 N HN 0.010 nan 8.380 nan 0.000 0.424 98 R N 1.300 121.803 120.500 0.006 0.000 2.319 98 R HA 0.005 4.346 4.340 0.001 0.000 0.204 98 R C -0.336 175.970 176.300 0.010 0.000 0.954 98 R CA 0.283 56.386 56.100 0.007 0.000 1.066 98 R CB 0.211 30.516 30.300 0.008 0.000 0.991 98 R HN -0.091 nan 8.270 nan 0.000 0.486 99 K N -1.132 119.275 120.400 0.013 0.000 3.125 99 K HA -0.134 4.186 4.320 0.001 0.000 0.268 99 K C -0.417 176.194 176.600 0.019 0.000 1.078 99 K CA 0.941 57.237 56.287 0.016 0.000 0.775 99 K CB -1.778 30.729 32.500 0.012 0.000 1.253 99 K HN 0.482 nan 8.250 nan 0.000 0.486 100 G N -0.059 108.755 108.800 0.023 0.000 2.412 100 G HA2 0.561 4.521 3.960 0.001 0.000 0.318 100 G HA3 0.561 4.521 3.960 0.001 0.000 0.318 100 G C -0.673 174.245 174.900 0.030 0.000 1.146 100 G CA -0.913 44.204 45.100 0.028 0.000 0.882 100 G HN 0.186 nan 8.290 nan 0.000 0.501 101 L N 0.953 122.192 121.223 0.027 0.000 2.456 101 L HA 0.478 4.818 4.340 0.001 0.000 0.272 101 L C -0.201 176.687 176.870 0.029 0.000 1.189 101 L CA 0.211 55.065 54.840 0.023 0.000 0.846 101 L CB 0.339 42.401 42.059 0.006 0.000 1.111 101 L HN 0.347 nan 8.230 nan 0.000 0.475 102 I N 4.869 125.461 120.570 0.038 0.000 2.466 102 I HA 0.595 4.766 4.170 0.001 0.000 0.289 102 I C -0.586 175.572 176.117 0.069 0.000 1.026 102 I CA -0.612 60.719 61.300 0.050 0.000 1.078 102 I CB 1.792 39.828 38.000 0.060 0.000 1.249 102 I HN 0.764 nan 8.210 nan 0.000 0.429 103 A N 5.216 128.091 122.820 0.092 0.000 2.343 103 A HA 0.937 5.258 4.320 0.001 0.000 0.308 103 A C -0.856 176.927 177.584 0.332 0.000 1.092 103 A CA -0.467 51.689 52.037 0.198 0.000 0.751 103 A CB 1.464 20.479 19.000 0.024 0.000 1.203 103 A HN 0.784 nan 8.150 nan 0.000 0.452 104 A N 2.368 125.371 122.820 0.306 0.000 2.393 104 A HA 0.792 5.113 4.320 0.001 0.000 0.306 104 A C -0.918 176.553 177.584 -0.188 0.000 1.050 104 A CA -0.380 51.714 52.037 0.094 0.000 0.724 104 A CB 0.967 19.986 19.000 0.031 0.000 1.248 104 A HN 1.373 nan 8.150 nan 0.000 0.424 105 I N 1.518 121.842 120.570 -0.410 0.000 2.646 105 I HA 0.631 4.802 4.170 0.001 0.000 0.299 105 I C 0.758 176.705 176.117 -0.284 0.000 1.036 105 I CA 0.686 61.621 61.300 -0.608 0.000 1.074 105 I CB 1.930 39.221 38.000 -1.180 0.000 1.258 105 I HN 1.838 nan 8.210 nan 0.000 0.430 106 A N 5.216 127.920 122.820 -0.194 0.000 5.059 106 A HA -0.351 3.970 4.320 0.001 0.000 0.321 106 A C 1.492 179.068 177.584 -0.013 0.000 1.900 106 A CA 1.448 53.459 52.037 -0.043 0.000 0.710 106 A CB -2.259 16.714 19.000 -0.046 0.000 1.348 106 A HN 1.629 nan 8.150 nan 0.000 0.374 107 A N -0.448 122.350 122.820 -0.037 0.000 2.178 107 A HA 0.452 4.773 4.320 0.001 0.000 0.211 107 A C 2.603 180.164 177.584 -0.037 0.000 1.157 107 A CA 1.448 53.467 52.037 -0.029 0.000 0.780 107 A CB -1.207 17.763 19.000 -0.050 0.000 0.828 107 A HN 2.329 nan 8.150 nan 0.000 0.476 108 G N 1.281 110.047 108.800 -0.057 0.000 2.505 108 G HA2 -0.223 3.737 3.960 0.001 0.000 0.220 108 G HA3 -0.223 3.737 3.960 0.001 0.000 0.220 108 G C -0.313 174.568 174.900 -0.031 0.000 1.145 108 G CA 1.380 46.453 45.100 -0.046 0.000 0.761 108 G HN 0.501 nan 8.290 nan 0.000 0.571 109 P HA -0.071 nan 4.420 nan 0.000 0.221 109 P C 2.173 179.438 177.300 -0.057 0.000 1.145 109 P CA 1.875 64.935 63.100 -0.067 0.000 0.795 109 P CB -0.308 31.326 31.700 -0.110 0.000 0.775 110 T N -3.385 111.151 114.554 -0.029 0.000 2.977 110 T HA -0.062 4.288 4.350 0.001 0.000 0.271 110 T C 1.793 176.491 174.700 -0.002 0.000 1.105 110 T CA 1.067 63.164 62.100 -0.005 0.000 1.116 110 T CB -0.929 67.939 68.868 -0.000 0.000 0.878 110 T HN 0.010 nan 8.240 nan 0.000 0.509 111 A N 1.451 124.269 122.820 -0.003 0.000 1.968 111 A HA 0.267 4.587 4.320 0.001 0.000 0.217 111 A C 2.361 179.968 177.584 0.039 0.000 1.169 111 A CA 0.830 52.862 52.037 -0.009 0.000 0.638 111 A CB -0.678 18.361 19.000 0.065 0.000 0.812 111 A HN 0.559 nan 8.150 nan 0.000 0.446 112 L N -1.008 120.269 121.223 0.090 0.000 2.056 112 L HA -0.145 4.195 4.340 0.001 0.000 0.207 112 L C 2.532 179.575 176.870 0.288 0.000 1.078 112 L CA 1.071 56.016 54.840 0.176 0.000 0.749 112 L CB -0.593 41.546 42.059 0.133 0.000 0.901 112 L HN 0.466 nan 8.230 nan 0.000 0.433 113 L N 0.553 121.956 121.223 0.300 0.000 2.017 113 L HA -0.121 4.219 4.340 0.001 0.000 0.208 113 L C 2.668 179.678 176.870 0.234 0.000 1.073 113 L CA 2.013 57.137 54.840 0.474 0.000 0.745 113 L CB -0.762 41.522 42.059 0.375 0.000 0.894 113 L HN 0.128 nan 8.230 nan 0.000 0.432 114 A N -1.374 121.451 122.820 0.010 0.000 1.940 114 A HA -0.226 4.095 4.320 0.001 0.000 0.219 114 A C 1.753 179.197 177.584 -0.232 0.000 1.176 114 A CA 1.843 53.774 52.037 -0.177 0.000 0.631 114 A CB -0.879 17.888 19.000 -0.389 0.000 0.814 114 A HN 0.723 nan 8.150 nan 0.000 0.446 115 H N -0.413 118.690 119.070 0.055 0.000 2.505 115 H HA 0.213 4.770 4.556 0.001 0.000 0.289 115 H C -0.358 174.915 175.328 -0.093 0.000 1.052 115 H CA 0.321 56.364 56.048 -0.008 0.000 1.156 115 H CB -0.263 29.498 29.762 -0.001 0.000 1.507 115 H HN 0.660 nan 8.280 nan 0.000 0.548 116 E N 0.949 121.107 120.200 -0.069 0.000 2.228 116 E HA -0.169 4.181 4.350 0.001 0.000 0.213 116 E C -0.460 175.813 176.600 -0.546 0.000 1.282 116 E CA 0.171 56.206 56.400 -0.608 0.000 0.707 116 E CB -1.141 28.154 29.700 -0.675 0.000 1.150 116 E HN 0.325 nan 8.360 nan 0.000 0.362 117 I N 0.364 120.875 120.570 -0.098 0.000 2.359 117 I HA 0.229 4.399 4.170 0.001 0.000 0.294 117 I C 1.653 177.904 176.117 0.225 0.000 0.987 117 I CA 0.693 62.014 61.300 0.035 0.000 1.225 117 I CB 0.901 38.976 38.000 0.125 0.000 1.366 117 I HN 0.398 nan 8.210 nan 0.000 0.466 118 G N 5.851 114.740 108.800 0.148 0.000 2.283 118 G HA2 -0.297 3.664 3.960 0.001 0.000 0.280 118 G HA3 -0.297 3.664 3.960 0.001 0.000 0.280 118 G C 0.350 175.490 174.900 0.399 0.000 1.029 118 G CA -0.161 45.093 45.100 0.256 0.000 0.840 118 G HN 0.572 nan 8.290 nan 0.000 0.505 119 F N -0.397 119.544 119.950 -0.014 0.000 2.629 119 F HA 0.262 4.789 4.527 0.001 0.000 0.369 119 F C 1.838 177.582 175.800 -0.094 0.000 1.125 119 F CA 1.109 58.955 58.000 -0.256 0.000 1.330 119 F CB 0.713 39.572 39.000 -0.234 0.000 1.071 119 F HN 0.585 nan 8.300 nan 0.000 0.595 120 G N 1.824 110.636 108.800 0.020 0.000 2.234 120 G HA2 -0.270 3.690 3.960 0.001 0.000 0.235 120 G HA3 -0.270 3.690 3.960 0.001 0.000 0.235 120 G C 0.087 175.068 174.900 0.136 0.000 0.997 120 G CA -0.030 45.112 45.100 0.069 0.000 0.623 120 G HN 0.611 nan 8.290 nan 0.000 0.514 121 S N 0.460 116.307 115.700 0.245 0.000 2.585 121 S HA 0.449 4.919 4.470 0.001 0.000 0.273 121 S C 0.377 175.113 174.600 0.228 0.000 1.339 121 S CA 0.081 58.425 58.200 0.240 0.000 1.028 121 S CB 1.576 64.944 63.200 0.279 0.000 0.906 121 S HN 0.566 nan 8.310 nan 0.000 0.528 122 K N 1.889 122.364 120.400 0.125 0.000 2.258 122 K HA 0.478 4.799 4.320 0.001 0.000 0.284 122 K C -0.566 176.048 176.600 0.022 0.000 1.051 122 K CA -0.458 55.872 56.287 0.071 0.000 0.923 122 K CB 0.322 32.842 32.500 0.033 0.000 1.046 122 K HN 0.484 nan 8.250 nan 0.000 0.474 123 V N -0.386 119.502 119.914 -0.044 0.000 3.159 123 V HA 0.683 4.804 4.120 0.001 0.000 0.308 123 V C -0.784 175.104 176.094 -0.345 0.000 1.190 123 V CA -0.750 61.463 62.300 -0.145 0.000 1.037 123 V CB 1.699 33.408 31.823 -0.190 0.000 1.060 123 V HN 0.791 nan 8.190 nan 0.000 0.437 124 T N 0.704 115.056 114.554 -0.338 0.000 2.887 124 T HA 0.934 5.284 4.350 0.001 0.000 0.292 124 T C -0.392 174.169 174.700 -0.231 0.000 1.087 124 T CA 0.496 62.286 62.100 -0.517 0.000 1.009 124 T CB 1.845 70.498 68.868 -0.359 0.000 1.203 124 T HN 1.954 nan 8.240 nan 0.000 0.518 125 T N -0.732 113.770 114.554 -0.088 0.000 2.711 125 T HA 0.440 4.791 4.350 0.001 0.000 0.302 125 T C -0.810 173.946 174.700 0.095 0.000 1.373 125 T CA -0.744 61.386 62.100 0.051 0.000 1.000 125 T CB 0.525 69.491 68.868 0.164 0.000 1.483 125 T HN 0.832 nan 8.240 nan 0.000 0.499 126 H N 1.180 120.260 119.070 0.017 0.000 2.790 126 H HA 0.313 4.870 4.556 0.001 0.000 0.358 126 H C -1.786 173.579 175.328 0.062 0.000 1.103 126 H CA -0.706 55.351 56.048 0.015 0.000 1.426 126 H CB 1.052 30.805 29.762 -0.015 0.000 1.424 126 H HN 0.288 nan 8.280 nan 0.000 0.599 127 P HA -0.200 nan 4.420 nan 0.000 0.216 127 P C 1.180 178.545 177.300 0.108 0.000 1.150 127 P CA 1.461 64.553 63.100 -0.013 0.000 0.843 127 P CB 0.154 31.785 31.700 -0.116 0.000 0.787 128 L N -2.099 119.326 121.223 0.337 0.000 2.551 128 L HA -0.009 4.331 4.340 0.001 0.000 0.228 128 L C 1.941 178.865 176.870 0.090 0.000 1.153 128 L CA 0.795 55.745 54.840 0.184 0.000 0.851 128 L CB -0.622 41.529 42.059 0.154 0.000 0.959 128 L HN -0.027 nan 8.230 nan 0.000 0.451 129 A N -0.697 122.192 122.820 0.115 0.000 2.390 129 A HA 0.009 4.329 4.320 0.001 0.000 0.232 129 A C 2.171 179.773 177.584 0.031 0.000 1.233 129 A CA -0.076 51.996 52.037 0.057 0.000 0.907 129 A CB 0.007 19.048 19.000 0.068 0.000 0.967 129 A HN 0.222 nan 8.150 nan 0.000 0.512 130 K N 0.721 121.111 120.400 -0.017 0.000 2.009 130 K HA -0.240 4.080 4.320 0.001 0.000 0.210 130 K C 1.055 177.550 176.600 -0.174 0.000 1.049 130 K CA 2.111 58.276 56.287 -0.203 0.000 0.929 130 K CB -0.197 31.983 32.500 -0.533 0.000 0.714 130 K HN 0.302 nan 8.250 nan 0.000 0.440 131 D N 0.521 120.846 120.400 -0.126 0.000 2.123 131 D HA -0.178 4.462 4.640 0.001 0.000 0.196 131 D C 1.802 178.079 176.300 -0.039 0.000 0.992 131 D CA 1.202 55.150 54.000 -0.087 0.000 0.833 131 D CB -0.090 40.672 40.800 -0.064 0.000 0.954 131 D HN 0.309 nan 8.370 nan 0.000 0.455 132 K N -0.223 120.167 120.400 -0.017 0.000 2.026 132 K HA -0.139 4.181 4.320 0.001 0.000 0.208 132 K C 2.047 178.670 176.600 0.039 0.000 1.048 132 K CA 0.961 57.254 56.287 0.009 0.000 0.929 132 K CB -0.100 32.405 32.500 0.009 0.000 0.713 132 K HN -0.039 nan 8.250 nan 0.000 0.439 133 M N 0.199 119.824 119.600 0.043 0.000 2.159 133 M HA -0.067 4.414 4.480 0.001 0.000 0.263 133 M C 1.394 177.783 176.300 0.149 0.000 1.063 133 M CA 1.449 56.800 55.300 0.085 0.000 1.110 133 M CB 0.118 32.763 32.600 0.075 0.000 1.374 133 M HN 0.117 nan 8.290 nan 0.000 0.411 134 M N -0.317 119.327 119.600 0.072 0.000 2.561 134 M HA 0.128 4.608 4.480 0.001 0.000 0.238 134 M C 0.188 176.489 176.300 0.002 0.000 1.131 134 M CA 0.059 55.390 55.300 0.052 0.000 1.046 134 M CB -1.920 30.662 32.600 -0.031 0.000 1.532 134 M HN 0.343 nan 8.290 nan 0.000 0.497 135 N N 0.980 119.694 118.700 0.023 0.000 2.429 135 N HA 0.184 4.925 4.740 0.001 0.000 0.271 135 N C 1.129 176.626 175.510 -0.022 0.000 1.272 135 N CA 0.923 53.975 53.050 0.004 0.000 0.921 135 N CB 0.263 38.770 38.487 0.034 0.000 1.128 135 N HN 0.486 nan 8.380 nan 0.000 0.481 136 G N 2.338 111.062 108.800 -0.127 0.000 2.213 136 G HA2 -0.234 3.726 3.960 0.001 0.000 0.236 136 G HA3 -0.234 3.726 3.960 0.001 0.000 0.236 136 G C 0.700 175.232 174.900 -0.613 0.000 0.991 136 G CA -0.057 44.847 45.100 -0.327 0.000 0.629 136 G HN 1.376 nan 8.290 nan 0.000 0.517 137 G N -0.269 108.301 108.800 -0.384 0.000 2.273 137 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 137 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 137 G C 0.611 175.230 174.900 -0.468 0.000 1.047 137 G CA 1.212 46.119 45.100 -0.322 0.000 0.869 137 G HN 1.003 nan 8.290 nan 0.000 0.502 138 H N -1.829 116.985 119.070 -0.427 0.000 2.551 138 H HA 0.213 4.770 4.556 0.001 0.000 0.266 138 H C 0.612 175.400 175.328 -0.900 0.000 0.977 138 H CA 1.060 56.569 56.048 -0.898 0.000 1.163 138 H CB 0.323 28.953 29.762 -1.886 0.000 1.381 138 H HN 0.634 nan 8.280 nan 0.000 0.581 139 Y N -0.736 119.504 120.300 -0.100 0.000 2.634 139 Y HA 0.335 4.885 4.550 0.001 0.000 0.340 139 Y C 0.287 176.197 175.900 0.017 0.000 1.058 139 Y CA -1.010 57.089 58.100 -0.002 0.000 1.081 139 Y CB 1.383 39.872 38.460 0.048 0.000 1.295 139 Y HN -0.324 nan 8.280 nan 0.000 0.487 140 T N 1.088 115.775 114.554 0.223 0.000 2.779 140 T HA 0.273 4.623 4.350 0.001 0.000 0.280 140 T C -1.322 173.478 174.700 0.167 0.000 0.987 140 T CA -0.527 61.663 62.100 0.150 0.000 0.966 140 T CB 0.124 69.047 68.868 0.092 0.000 0.933 140 T HN 0.416 nan 8.240 nan 0.000 0.442 141 Y N 2.366 122.692 120.300 0.043 0.000 2.304 141 Y HA 0.466 5.016 4.550 0.001 0.000 0.327 141 Y C 0.648 176.556 175.900 0.013 0.000 1.209 141 Y CA 0.397 58.511 58.100 0.023 0.000 1.299 141 Y CB 0.862 39.328 38.460 0.010 0.000 1.249 141 Y HN 0.598 nan 8.280 nan 0.000 0.519 142 S N 2.990 118.373 115.700 -0.529 0.000 2.548 142 S HA 0.339 4.809 4.470 0.001 0.000 0.286 142 S C -0.384 173.987 174.600 -0.382 0.000 1.098 142 S CA -0.706 57.316 58.200 -0.297 0.000 0.930 142 S CB 1.455 64.527 63.200 -0.213 0.000 1.070 142 S HN 0.830 nan 8.310 nan 0.000 0.480 143 E N 1.674 121.803 120.200 -0.119 0.000 2.476 143 E HA 0.150 4.500 4.350 0.001 0.000 0.196 143 E C -0.222 176.338 176.600 -0.067 0.000 1.029 143 E CA -0.169 56.199 56.400 -0.054 0.000 0.896 143 E CB 0.135 29.853 29.700 0.030 0.000 1.012 143 E HN 0.632 nan 8.360 nan 0.000 0.475 144 N N 1.089 119.738 118.700 -0.085 0.000 2.454 144 N HA 0.017 4.758 4.740 0.001 0.000 0.254 144 N C 0.872 176.350 175.510 -0.054 0.000 1.228 144 N CA -0.094 52.924 53.050 -0.053 0.000 0.900 144 N CB 0.716 39.175 38.487 -0.046 0.000 1.089 144 N HN 0.040 nan 8.380 nan 0.000 0.449 145 R N 0.687 121.173 120.500 -0.024 0.000 2.120 145 R HA -0.026 4.315 4.340 0.001 0.000 0.234 145 R C -0.128 176.173 176.300 0.003 0.000 1.123 145 R CA 0.799 56.892 56.100 -0.013 0.000 0.975 145 R CB 0.108 30.414 30.300 0.010 0.000 0.866 145 R HN 0.300 nan 8.270 nan 0.000 0.446 146 V N 0.738 120.662 119.914 0.016 0.000 2.686 146 V HA 0.212 4.332 4.120 0.001 0.000 0.306 146 V C -1.199 174.907 176.094 0.019 0.000 1.065 146 V CA -0.905 61.425 62.300 0.051 0.000 0.894 146 V CB 2.141 34.019 31.823 0.091 0.000 1.004 146 V HN -0.009 nan 8.190 nan 0.000 0.424 147 E N 3.577 123.786 120.200 0.015 0.000 2.199 147 E HA 0.547 4.897 4.350 0.001 0.000 0.265 147 E C -0.971 175.641 176.600 0.020 0.000 0.882 147 E CA -0.583 55.813 56.400 -0.007 0.000 0.759 147 E CB 1.764 31.429 29.700 -0.059 0.000 1.148 147 E HN 0.586 nan 8.360 nan 0.000 0.412 148 K N 3.710 124.122 120.400 0.019 0.000 2.535 148 K HA 0.315 4.636 4.320 0.001 0.000 0.253 148 K C -1.530 175.085 176.600 0.026 0.000 0.953 148 K CA -0.655 55.648 56.287 0.027 0.000 0.863 148 K CB 0.948 33.461 32.500 0.022 0.000 1.111 148 K HN 0.404 nan 8.250 nan 0.000 0.431 149 D N 3.873 124.294 120.400 0.036 0.000 2.464 149 D HA 0.342 4.982 4.640 0.001 0.000 0.243 149 D C 0.671 176.999 176.300 0.048 0.000 1.104 149 D CA 0.822 54.847 54.000 0.043 0.000 0.883 149 D CB 1.013 41.847 40.800 0.057 0.000 1.050 149 D HN 0.842 nan 8.370 nan 0.000 0.524 150 G N 3.247 112.070 108.800 0.037 0.000 2.596 150 G HA2 -0.312 3.649 3.960 0.001 0.000 0.304 150 G HA3 -0.312 3.649 3.960 0.001 0.000 0.304 150 G C 0.773 175.693 174.900 0.035 0.000 1.189 150 G CA 0.390 45.511 45.100 0.035 0.000 0.986 150 G HN 0.535 nan 8.290 nan 0.000 0.548 151 L N 1.045 122.292 121.223 0.041 0.000 2.653 151 L HA 0.379 4.720 4.340 0.001 0.000 0.232 151 L C 0.167 177.067 176.870 0.049 0.000 1.169 151 L CA -0.164 54.699 54.840 0.038 0.000 0.951 151 L CB 0.022 42.102 42.059 0.036 0.000 1.181 151 L HN 0.230 nan 8.230 nan 0.000 0.460 152 I N 1.455 122.061 120.570 0.060 0.000 2.382 152 I HA 0.284 4.454 4.170 0.001 0.000 0.285 152 I C -0.534 175.621 176.117 0.063 0.000 1.007 152 I CA -0.263 61.080 61.300 0.071 0.000 1.142 152 I CB 1.902 39.960 38.000 0.096 0.000 1.289 152 I HN -0.010 nan 8.210 nan 0.000 0.453 153 L N 7.848 129.117 121.223 0.077 0.000 2.325 153 L HA 0.605 4.945 4.340 0.001 0.000 0.281 153 L C -0.090 176.892 176.870 0.185 0.000 1.004 153 L CA -0.070 54.831 54.840 0.101 0.000 0.823 153 L CB 1.546 43.643 42.059 0.062 0.000 1.236 153 L HN 0.749 nan 8.230 nan 0.000 0.415 154 T N 0.453 115.088 114.554 0.135 0.000 2.916 154 T HA 0.722 5.072 4.350 0.001 0.000 0.292 154 T C -0.522 174.210 174.700 0.052 0.000 1.055 154 T CA -0.708 61.441 62.100 0.081 0.000 1.009 154 T CB 2.035 70.879 68.868 -0.040 0.000 1.118 154 T HN 0.483 nan 8.240 nan 0.000 0.497 155 S N -1.275 114.355 115.700 -0.117 0.000 2.671 155 S HA 0.489 4.959 4.470 0.001 0.000 0.277 155 S C 0.515 175.006 174.600 -0.182 0.000 1.165 155 S CA -0.930 57.184 58.200 -0.144 0.000 0.822 155 S CB 1.717 64.799 63.200 -0.196 0.000 1.150 155 S HN 0.781 nan 8.310 nan 0.000 0.479 156 R N 0.492 120.918 120.500 -0.123 0.000 2.156 156 R HA 0.367 4.707 4.340 0.001 0.000 0.207 156 R C 1.025 177.304 176.300 -0.035 0.000 1.040 156 R CA 0.553 56.600 56.100 -0.088 0.000 1.013 156 R CB 0.047 30.289 30.300 -0.096 0.000 0.931 156 R HN 0.636 nan 8.270 nan 0.000 0.465 157 G N -0.354 108.421 108.800 -0.041 0.000 2.428 157 G HA2 0.151 4.111 3.960 0.001 0.000 0.304 157 G HA3 0.151 4.111 3.960 0.001 0.000 0.304 157 G C -2.559 172.339 174.900 -0.004 0.000 1.303 157 G CA -0.883 44.241 45.100 0.039 0.000 0.825 157 G HN -0.321 nan 8.290 nan 0.000 0.484 158 P HA -0.051 nan 4.420 nan 0.000 0.216 158 P C 1.981 179.301 177.300 0.034 0.000 1.153 158 P CA 2.203 65.307 63.100 0.006 0.000 0.858 158 P CB 0.060 31.773 31.700 0.021 0.000 0.789 159 G N -1.445 107.388 108.800 0.055 0.000 2.559 159 G HA2 -0.163 3.797 3.960 0.001 0.000 0.216 159 G HA3 -0.163 3.797 3.960 0.001 0.000 0.216 159 G C 1.109 176.066 174.900 0.095 0.000 1.126 159 G CA 1.395 46.544 45.100 0.082 0.000 0.778 159 G HN 0.410 nan 8.290 nan 0.000 0.543 160 T N -3.603 110.988 114.554 0.062 0.000 3.085 160 T HA 0.256 4.607 4.350 0.001 0.000 0.264 160 T C 2.080 176.843 174.700 0.106 0.000 1.019 160 T CA 0.697 62.844 62.100 0.078 0.000 0.910 160 T CB 0.410 69.296 68.868 0.030 0.000 1.059 160 T HN 0.000 nan 8.240 nan 0.000 0.542 161 S N 1.267 117.001 115.700 0.058 0.000 2.383 161 S HA 0.016 4.487 4.470 0.001 0.000 0.229 161 S C 1.236 175.861 174.600 0.042 0.000 1.030 161 S CA 1.197 59.411 58.200 0.022 0.000 1.002 161 S CB -0.538 62.584 63.200 -0.129 0.000 0.829 161 S HN 0.573 nan 8.310 nan 0.000 0.467 162 F N 1.637 121.648 119.950 0.101 0.000 2.146 162 F HA -0.069 4.459 4.527 0.001 0.000 0.298 162 F C 2.482 178.330 175.800 0.080 0.000 1.096 162 F CA 1.111 59.157 58.000 0.077 0.000 1.275 162 F CB -0.371 38.657 39.000 0.047 0.000 1.008 162 F HN 0.198 nan 8.300 nan 0.000 0.480 163 E N -0.368 119.996 120.200 0.272 0.000 2.077 163 E HA -0.242 4.109 4.350 0.001 0.000 0.193 163 E C 1.955 178.661 176.600 0.177 0.000 0.989 163 E CA 1.434 57.943 56.400 0.181 0.000 0.800 163 E CB -0.396 29.391 29.700 0.145 0.000 0.746 163 E HN 0.378 nan 8.360 nan 0.000 0.452 164 F N 1.536 121.504 119.950 0.030 0.000 2.075 164 F HA -0.201 4.326 4.527 0.000 0.000 0.297 164 F C 2.189 177.989 175.800 0.001 0.000 1.113 164 F CA 1.605 59.607 58.000 0.003 0.000 1.218 164 F CB -0.588 38.402 39.000 -0.017 0.000 0.984 164 F HN -0.034 nan 8.300 nan 0.000 0.472 165 A N 0.649 123.450 122.820 -0.030 0.000 1.902 165 A HA -0.143 4.178 4.320 0.001 0.000 0.217 165 A C 2.324 179.843 177.584 -0.108 0.000 1.181 165 A CA 1.859 53.801 52.037 -0.159 0.000 0.623 165 A CB -1.275 17.697 19.000 -0.047 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 L N -0.964 120.256 121.223 -0.004 0.000 2.201 166 L HA -0.142 4.199 4.340 0.001 0.000 0.212 166 L C 2.978 179.830 176.870 -0.031 0.000 1.105 166 L CA 0.763 55.607 54.840 0.007 0.000 0.775 166 L CB -0.417 41.677 42.059 0.058 0.000 0.913 166 L HN 0.454 nan 8.230 nan 0.000 0.440 167 A N 0.236 123.023 122.820 -0.055 0.000 1.929 167 A HA -0.115 4.205 4.320 0.001 0.000 0.216 167 A C 2.189 179.705 177.584 -0.113 0.000 1.176 167 A CA 1.143 53.142 52.037 -0.063 0.000 0.628 167 A CB -0.443 18.532 19.000 -0.043 0.000 0.816 167 A HN 0.325 nan 8.150 nan 0.000 0.444 168 I N -0.541 119.905 120.570 -0.207 0.000 2.252 168 I HA -0.191 3.979 4.170 0.001 0.000 0.245 168 I C 2.325 178.374 176.117 -0.114 0.000 1.102 168 I CA 0.955 62.131 61.300 -0.206 0.000 1.385 168 I CB -0.285 37.523 38.000 -0.319 0.000 1.064 168 I HN 0.137 nan 8.210 nan 0.000 0.414 169 V N 0.865 120.724 119.914 -0.092 0.000 2.332 169 V HA -0.323 3.798 4.120 0.001 0.000 0.248 169 V C 2.498 178.571 176.094 -0.034 0.000 1.055 169 V CA 2.286 64.556 62.300 -0.050 0.000 1.038 169 V CB -0.652 31.153 31.823 -0.029 0.000 0.651 169 V HN 0.512 nan 8.190 nan 0.000 0.450 170 E N 0.227 120.407 120.200 -0.033 0.000 2.110 170 E HA -0.205 4.146 4.350 0.001 0.000 0.193 170 E C 2.188 178.775 176.600 -0.022 0.000 0.988 170 E CA 1.288 57.676 56.400 -0.021 0.000 0.804 170 E CB -0.238 29.453 29.700 -0.015 0.000 0.745 170 E HN 0.566 nan 8.360 nan 0.000 0.458 171 A N 0.667 123.467 122.820 -0.032 0.000 1.969 171 A HA -0.094 4.226 4.320 0.001 0.000 0.218 171 A C 2.085 179.657 177.584 -0.021 0.000 1.169 171 A CA 1.037 53.058 52.037 -0.026 0.000 0.635 171 A CB -0.304 18.674 19.000 -0.036 0.000 0.810 171 A HN 0.315 nan 8.150 nan 0.000 0.445 172 L N -1.990 119.218 121.223 -0.025 0.000 2.286 172 L HA 0.075 4.416 4.340 0.001 0.000 0.203 172 L C 1.628 178.491 176.870 -0.012 0.000 1.068 172 L CA 0.996 55.826 54.840 -0.017 0.000 0.811 172 L CB -0.243 41.805 42.059 -0.019 0.000 0.989 172 L HN 0.407 nan 8.230 nan 0.000 0.467 173 N N -0.741 117.951 118.700 -0.013 0.000 2.184 173 N HA 0.240 4.981 4.740 0.001 0.000 0.206 173 N C 0.315 175.821 175.510 -0.007 0.000 1.151 173 N CA 0.353 53.398 53.050 -0.008 0.000 0.878 173 N CB 1.254 39.737 38.487 -0.007 0.000 1.014 173 N HN 0.290 nan 8.380 nan 0.000 0.512 174 G N 1.446 110.241 108.800 -0.008 0.000 2.662 174 G HA2 -0.212 3.749 3.960 0.001 0.000 0.686 174 G HA3 -0.212 3.749 3.960 0.001 0.000 0.686 174 G C 0.018 174.915 174.900 -0.005 0.000 1.271 174 G CA -0.679 44.417 45.100 -0.006 0.000 0.816 174 G HN 0.061 nan 8.290 nan 0.000 0.608 175 K N -0.065 120.333 120.400 -0.003 0.000 2.097 175 K HA -0.080 4.241 4.320 0.001 0.000 0.205 175 K C 2.239 178.839 176.600 -0.000 0.000 1.050 175 K CA 1.732 58.018 56.287 -0.001 0.000 0.938 175 K CB -0.029 32.471 32.500 -0.000 0.000 0.718 175 K HN 0.500 nan 8.250 nan 0.000 0.442 176 E N 1.183 121.383 120.200 -0.000 0.000 2.038 176 E HA -0.160 4.190 4.350 0.001 0.000 0.195 176 E C 1.837 178.437 176.600 0.001 0.000 1.000 176 E CA 1.301 57.701 56.400 0.000 0.000 0.803 176 E CB -0.200 29.500 29.700 -0.000 0.000 0.750 176 E HN -0.004 nan 8.360 nan 0.000 0.448 177 V N 0.841 120.755 119.914 0.001 0.000 2.407 177 V HA -0.248 3.872 4.120 0.001 0.000 0.248 177 V C 2.365 178.461 176.094 0.004 0.000 1.055 177 V CA 1.764 64.065 62.300 0.002 0.000 1.049 177 V CB -0.969 30.854 31.823 -0.000 0.000 0.662 177 V HN 0.462 nan 8.190 nan 0.000 0.455 178 A N 0.097 122.918 122.820 0.002 0.000 1.883 178 A HA -0.152 4.169 4.320 0.001 0.000 0.217 178 A C 2.432 180.022 177.584 0.010 0.000 1.186 178 A CA 2.185 54.226 52.037 0.006 0.000 0.624 178 A CB -0.807 18.195 19.000 0.003 0.000 0.822 178 A HN 0.574 nan 8.150 nan 0.000 0.444 179 A N -0.697 122.127 122.820 0.006 0.000 1.933 179 A HA -0.199 4.121 4.320 0.001 0.000 0.218 179 A C 2.111 179.698 177.584 0.004 0.000 1.175 179 A CA 1.635 53.675 52.037 0.005 0.000 0.628 179 A CB -0.559 18.442 19.000 0.002 0.000 0.814 179 A HN 0.676 nan 8.150 nan 0.000 0.444 180 Q N -0.586 119.217 119.800 0.005 0.000 2.119 180 Q HA -0.093 4.248 4.340 0.001 0.000 0.201 180 Q C 2.065 178.070 176.000 0.009 0.000 0.972 180 Q CA 1.566 57.372 55.803 0.005 0.000 0.847 180 Q CB -0.318 28.422 28.738 0.005 0.000 0.903 180 Q HN 0.483 nan 8.270 nan 0.000 0.433 181 V N 1.208 121.130 119.914 0.013 0.000 2.453 181 V HA -0.223 3.897 4.120 0.001 0.000 0.247 181 V C 2.239 178.348 176.094 0.026 0.000 1.048 181 V CA 1.633 63.946 62.300 0.022 0.000 1.049 181 V CB -0.411 31.428 31.823 0.027 0.000 0.672 181 V HN 0.296 nan 8.190 nan 0.000 0.457 182 K N 0.427 120.839 120.400 0.021 0.000 2.026 182 K HA -0.164 4.156 4.320 0.001 0.000 0.208 182 K C 2.253 178.848 176.600 -0.009 0.000 1.048 182 K CA 1.450 57.745 56.287 0.013 0.000 0.929 182 K CB -0.360 32.145 32.500 0.010 0.000 0.713 182 K HN 0.391 nan 8.250 nan 0.000 0.439 183 A N 1.781 124.596 122.820 -0.008 0.000 1.884 183 A HA -0.155 4.166 4.320 0.001 0.000 0.219 183 A C -0.464 177.108 177.584 -0.019 0.000 1.197 183 A CA 1.780 53.809 52.037 -0.015 0.000 0.637 183 A CB -1.755 17.239 19.000 -0.008 0.000 0.827 183 A HN 0.397 nan 8.150 nan 0.000 0.450 184 P HA -0.007 nan 4.420 nan 0.000 0.230 184 P C 1.027 178.317 177.300 -0.017 0.000 1.158 184 P CA 0.537 63.632 63.100 -0.008 0.000 0.769 184 P CB -0.072 31.631 31.700 0.004 0.000 0.807 185 L N -1.652 119.552 121.223 -0.031 0.000 2.313 185 L HA -0.021 4.320 4.340 0.001 0.000 0.214 185 L C 0.486 177.282 176.870 -0.123 0.000 1.119 185 L CA 0.158 54.957 54.840 -0.069 0.000 0.809 185 L CB -0.528 41.471 42.059 -0.100 0.000 0.933 185 L HN -0.252 nan 8.230 nan 0.000 0.449 186 V N 0.007 119.861 119.914 -0.099 0.000 5.925 186 V HA -0.263 3.857 4.120 0.001 0.000 0.321 186 V C 0.306 176.312 176.094 -0.147 0.000 0.499 186 V CA 0.350 62.592 62.300 -0.098 0.000 0.667 186 V CB -2.452 29.327 31.823 -0.073 0.000 0.336 186 V HN 0.235 nan 8.190 nan 0.000 1.132 187 L N 0.073 121.191 121.223 -0.174 0.000 2.456 187 L HA 0.421 4.761 4.340 0.001 0.000 0.257 187 L C 1.060 177.860 176.870 -0.116 0.000 1.162 187 L CA -0.151 54.564 54.840 -0.207 0.000 0.808 187 L CB 0.706 42.630 42.059 -0.226 0.000 1.136 187 L HN 0.284 nan 8.230 nan 0.000 0.466 188 K N 0.000 120.342 120.400 -0.097 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 188 K CB 0.000 32.475 32.500 -0.041 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543