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 2ak4_1_N DATA FIRST_RESID 1 DATA SEQUENCE QKVTQAQTEI SVVEKEDVTL DcVYETRTTY YLFWYKQPPS GELVFLIRRN DATA SEQUENCE SFDQNESGXX RYSWNFQKST SSFNFTITAS QVVDSAVYFc ALSGFYNTXX DATA SEQUENCE XDKLIFGTGT RLQVFPNIQN PDPAVYQLRD SKSSDKSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.982 176.000 -0.030 0.000 1.003 1 Q CA 0.000 55.779 55.803 -0.041 0.000 1.022 1 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 2 K N 1.183 121.569 120.400 -0.024 0.000 2.557 2 K HA 0.591 4.911 4.320 -0.000 0.000 0.261 2 K C -1.765 174.846 176.600 0.018 0.000 0.932 2 K CA -0.472 55.813 56.287 -0.002 0.000 0.829 2 K CB 2.211 34.715 32.500 0.007 0.000 1.358 2 K HN 0.333 nan 8.250 nan 0.000 0.430 3 V N 2.372 122.299 119.914 0.021 0.000 2.444 3 V HA 0.461 4.581 4.120 -0.000 0.000 0.294 3 V C -0.689 175.440 176.094 0.059 0.000 1.022 3 V CA -0.685 61.640 62.300 0.043 0.000 0.850 3 V CB 1.729 33.547 31.823 -0.008 0.000 0.992 3 V HN 0.804 nan 8.190 nan 0.000 0.426 4 T N 5.012 119.611 114.554 0.074 0.000 2.791 4 T HA 0.426 4.775 4.350 -0.000 0.000 0.288 4 T C -0.383 174.371 174.700 0.090 0.000 0.999 4 T CA -0.414 61.729 62.100 0.072 0.000 0.952 4 T CB 1.023 69.924 68.868 0.056 0.000 0.938 4 T HN 0.690 nan 8.240 nan 0.000 0.444 5 Q N 1.877 121.733 119.800 0.092 0.000 2.462 5 Q HA 0.480 4.820 4.340 -0.000 0.000 0.247 5 Q C 0.962 177.016 176.000 0.091 0.000 1.044 5 Q CA -0.622 55.246 55.803 0.109 0.000 0.803 5 Q CB 1.372 30.178 28.738 0.114 0.000 1.190 5 Q HN 0.843 nan 8.270 nan 0.000 0.507 6 A N 3.051 125.921 122.820 0.082 0.000 1.972 6 A HA -0.146 4.173 4.320 -0.000 0.000 0.219 6 A C 0.721 178.339 177.584 0.057 0.000 1.169 6 A CA 0.973 53.047 52.037 0.062 0.000 0.635 6 A CB 0.090 19.122 19.000 0.052 0.000 0.810 6 A HN 0.658 nan 8.150 nan 0.000 0.446 7 Q N -0.109 119.729 119.800 0.063 0.000 2.304 7 Q HA 0.331 4.671 4.340 -0.000 0.000 0.260 7 Q C 0.654 176.685 176.000 0.051 0.000 0.965 7 Q CA 0.277 56.110 55.803 0.051 0.000 0.898 7 Q CB 0.990 29.755 28.738 0.046 0.000 1.196 7 Q HN 0.388 nan 8.270 nan 0.000 0.402 8 T N 1.435 116.014 114.554 0.042 0.000 2.818 8 T HA -0.001 4.349 4.350 -0.000 0.000 0.246 8 T C 0.022 174.743 174.700 0.035 0.000 1.036 8 T CA 0.646 62.770 62.100 0.040 0.000 1.160 8 T CB 0.186 69.079 68.868 0.041 0.000 0.869 8 T HN 0.464 nan 8.240 nan 0.000 0.419 9 E N -0.231 119.990 120.200 0.035 0.000 2.266 9 E HA 0.633 4.983 4.350 -0.000 0.000 0.268 9 E C -1.499 175.113 176.600 0.020 0.000 0.879 9 E CA -0.458 55.961 56.400 0.031 0.000 0.762 9 E CB 2.025 31.753 29.700 0.046 0.000 1.199 9 E HN 0.217 nan 8.360 nan 0.000 0.422 10 I N 1.669 122.238 120.570 -0.001 0.000 2.533 10 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 10 I C -0.844 175.240 176.117 -0.055 0.000 1.056 10 I CA -0.587 60.698 61.300 -0.025 0.000 1.057 10 I CB 2.226 40.193 38.000 -0.055 0.000 1.240 10 I HN 0.305 nan 8.210 nan 0.000 0.423 11 S N 5.424 121.110 115.700 -0.023 0.000 2.530 11 S HA 0.692 5.162 4.470 -0.000 0.000 0.322 11 S C -0.373 174.216 174.600 -0.018 0.000 1.085 11 S CA -0.671 57.508 58.200 -0.036 0.000 1.096 11 S CB 1.642 64.967 63.200 0.209 0.000 0.988 11 S HN 0.447 nan 8.310 nan 0.000 0.466 12 V N 0.979 120.833 119.914 -0.100 0.000 3.102 12 V HA 0.801 4.921 4.120 -0.000 0.000 0.312 12 V C -0.267 175.814 176.094 -0.021 0.000 1.135 12 V CA -0.913 61.361 62.300 -0.043 0.000 1.022 12 V CB 1.437 33.210 31.823 -0.083 0.000 1.056 12 V HN 0.455 nan 8.190 nan 0.000 0.436 13 V N 0.963 120.893 119.914 0.026 0.000 2.863 13 V HA 0.328 4.448 4.120 -0.000 0.000 0.307 13 V C 0.631 176.716 176.094 -0.016 0.000 1.061 13 V CA -0.503 61.821 62.300 0.040 0.000 1.024 13 V CB 1.134 32.988 31.823 0.051 0.000 1.049 13 V HN 1.053 nan 8.190 nan 0.000 0.471 14 E N 2.263 122.452 120.200 -0.017 0.000 2.760 14 E HA -0.088 4.262 4.350 -0.000 0.000 0.268 14 E C 0.479 177.056 176.600 -0.039 0.000 0.935 14 E CA 0.834 57.213 56.400 -0.035 0.000 0.960 14 E CB -0.004 29.677 29.700 -0.032 0.000 0.931 14 E HN 0.631 nan 8.360 nan 0.000 0.483 15 K N 0.255 120.625 120.400 -0.050 0.000 3.609 15 K HA -0.214 4.106 4.320 -0.000 0.000 0.277 15 K C -0.426 176.138 176.600 -0.060 0.000 1.196 15 K CA 1.260 57.516 56.287 -0.051 0.000 1.022 15 K CB -0.781 31.695 32.500 -0.040 0.000 1.292 15 K HN 0.557 nan 8.250 nan 0.000 0.484 16 E N 1.930 122.092 120.200 -0.063 0.000 2.383 16 E HA 0.069 4.419 4.350 -0.000 0.000 0.264 16 E C -0.322 176.215 176.600 -0.105 0.000 1.050 16 E CA -0.303 56.053 56.400 -0.073 0.000 0.896 16 E CB 0.564 30.227 29.700 -0.063 0.000 0.982 16 E HN 0.027 nan 8.360 nan 0.000 0.424 17 D N 1.220 121.551 120.400 -0.114 0.000 2.313 17 D HA 0.284 4.924 4.640 -0.000 0.000 0.247 17 D C -0.727 175.463 176.300 -0.183 0.000 1.094 17 D CA -0.148 53.758 54.000 -0.156 0.000 0.925 17 D CB 1.632 42.346 40.800 -0.143 0.000 1.188 17 D HN -0.013 nan 8.370 nan 0.000 0.430 18 V N 1.122 120.879 119.914 -0.262 0.000 2.808 18 V HA 0.340 4.460 4.120 -0.000 0.000 0.308 18 V C -0.646 175.206 176.094 -0.402 0.000 1.099 18 V CA -0.457 61.666 62.300 -0.295 0.000 0.920 18 V CB 2.524 34.170 31.823 -0.295 0.000 1.014 18 V HN 0.566 nan 8.190 nan 0.000 0.425 19 T N 6.632 120.995 114.554 -0.320 0.000 2.792 19 T HA 0.634 4.984 4.350 -0.000 0.000 0.280 19 T C -0.614 173.923 174.700 -0.271 0.000 0.990 19 T CA -0.296 61.604 62.100 -0.334 0.000 0.960 19 T CB 0.971 69.714 68.868 -0.207 0.000 0.939 19 T HN 0.376 nan 8.240 nan 0.000 0.439 20 L N 3.512 124.534 121.223 -0.336 0.000 2.272 20 L HA 0.468 4.808 4.340 -0.000 0.000 0.289 20 L C -0.130 176.793 176.870 0.089 0.000 1.032 20 L CA -1.055 53.710 54.840 -0.125 0.000 0.810 20 L CB 0.966 42.919 42.059 -0.176 0.000 1.205 20 L HN 0.499 nan 8.230 nan 0.000 0.422 21 D N 1.693 122.192 120.400 0.164 0.000 2.304 21 D HA 0.278 4.918 4.640 -0.000 0.000 0.247 21 D C -0.655 175.857 176.300 0.354 0.000 1.089 21 D CA -0.132 54.002 54.000 0.223 0.000 0.910 21 D CB 2.016 42.895 40.800 0.131 0.000 1.199 21 D HN 0.400 nan 8.370 nan 0.000 0.426 22 c N 2.661 121.491 118.600 0.382 0.000 2.505 22 c HA 0.502 5.072 4.570 -0.000 0.000 0.342 22 c C -1.055 173.216 174.090 0.301 0.000 1.121 22 c CA -0.358 56.174 56.329 0.339 0.000 1.306 22 c CB -0.137 42.611 42.510 0.396 0.000 1.897 22 c HN 0.358 nan 8.230 nan 0.000 0.446 23 V N 7.032 127.062 119.914 0.193 0.000 2.581 23 V HA 0.661 4.780 4.120 -0.000 0.000 0.303 23 V C -0.590 175.583 176.094 0.131 0.000 1.041 23 V CA -0.455 61.909 62.300 0.107 0.000 0.907 23 V CB 1.388 33.229 31.823 0.030 0.000 0.994 23 V HN 0.849 nan 8.190 nan 0.000 0.442 24 Y N 0.745 121.060 120.300 0.026 0.000 2.553 24 Y HA 0.864 5.414 4.550 0.000 0.000 0.347 24 Y C -0.667 175.189 175.900 -0.073 0.000 1.019 24 Y CA -1.272 56.805 58.100 -0.038 0.000 1.032 24 Y CB 1.745 40.165 38.460 -0.067 0.000 1.284 24 Y HN 0.609 nan 8.280 nan 0.000 0.466 25 E N 1.533 121.773 120.200 0.066 0.000 2.248 25 E HA 0.660 5.010 4.350 -0.000 0.000 0.267 25 E C -1.442 175.154 176.600 -0.007 0.000 0.877 25 E CA -1.146 55.248 56.400 -0.010 0.000 0.759 25 E CB 2.563 32.243 29.700 -0.034 0.000 1.182 25 E HN 0.793 nan 8.360 nan 0.000 0.418 26 T N 0.825 115.348 114.554 -0.053 0.000 2.956 26 T HA 0.258 4.607 4.350 -0.000 0.000 0.312 26 T C -0.535 174.137 174.700 -0.048 0.000 1.151 26 T CA -1.218 60.815 62.100 -0.113 0.000 1.024 26 T CB 1.002 69.670 68.868 -0.333 0.000 1.140 26 T HN 0.421 nan 8.240 nan 0.000 0.473 27 R N 0.871 121.362 120.500 -0.016 0.000 4.576 27 R HA 0.336 4.676 4.340 -0.000 0.000 0.185 27 R C 0.963 177.304 176.300 0.068 0.000 1.837 27 R CA -0.200 55.915 56.100 0.025 0.000 1.520 27 R CB -1.417 28.898 30.300 0.025 0.000 1.403 27 R HN 0.777 nan 8.270 nan 0.000 0.831 28 T N -5.243 109.480 114.554 0.283 0.000 3.080 28 T HA 0.165 4.515 4.350 -0.000 0.000 0.280 28 T C 0.323 175.193 174.700 0.283 0.000 0.926 28 T CA -0.266 62.011 62.100 0.295 0.000 0.883 28 T CB 0.554 69.528 68.868 0.176 0.000 1.194 28 T HN 0.177 nan 8.240 nan 0.000 0.541 29 T N 2.359 117.098 114.554 0.308 0.000 2.881 29 T HA 0.723 5.073 4.350 -0.000 0.000 0.290 29 T C -1.826 173.076 174.700 0.338 0.000 1.000 29 T CA -0.611 61.595 62.100 0.176 0.000 0.978 29 T CB 1.456 70.416 68.868 0.155 0.000 0.997 29 T HN 0.487 nan 8.240 nan 0.000 0.443 30 Y N 0.771 121.212 120.300 0.235 0.000 2.779 30 Y HA 0.726 5.276 4.550 -0.000 0.000 0.340 30 Y C -1.705 174.136 175.900 -0.098 0.000 1.252 30 Y CA -1.909 56.224 58.100 0.055 0.000 1.072 30 Y CB 0.752 39.112 38.460 -0.167 0.000 1.343 30 Y HN 0.709 nan 8.280 nan 0.000 0.450 31 Y N 0.007 120.081 120.300 -0.377 0.000 2.605 31 Y HA 0.924 5.474 4.550 -0.000 0.000 0.343 31 Y C -2.151 173.397 175.900 -0.588 0.000 1.036 31 Y CA -2.018 55.710 58.100 -0.620 0.000 1.065 31 Y CB 1.754 39.687 38.460 -0.877 0.000 1.288 31 Y HN 0.687 nan 8.280 nan 0.000 0.481 32 L N 2.511 123.467 121.223 -0.445 0.000 2.388 32 L HA 0.576 4.916 4.340 -0.000 0.000 0.264 32 L C -1.215 175.587 176.870 -0.114 0.000 0.998 32 L CA -0.502 54.096 54.840 -0.404 0.000 0.817 32 L CB 2.440 44.240 42.059 -0.431 0.000 1.338 32 L HN 0.742 nan 8.230 nan 0.000 0.414 33 F N -0.117 119.812 119.950 -0.035 0.000 2.522 33 F HA 0.450 4.977 4.527 -0.000 0.000 0.324 33 F C -0.894 174.883 175.800 -0.039 0.000 1.077 33 F CA -0.682 57.345 58.000 0.046 0.000 0.944 33 F CB 2.020 41.133 39.000 0.188 0.000 1.175 33 F HN 0.335 nan 8.300 nan 0.000 0.468 34 W N 2.226 123.561 121.300 0.058 0.000 2.587 34 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 34 W C -1.397 175.040 176.519 -0.136 0.000 1.040 34 W CA -0.529 56.800 57.345 -0.027 0.000 1.222 34 W CB 1.347 30.645 29.460 -0.270 0.000 1.381 34 W HN 0.271 nan 8.180 nan 0.000 0.483 35 Y N 2.195 122.688 120.300 0.322 0.000 2.485 35 Y HA 0.392 4.942 4.550 -0.000 0.000 0.345 35 Y C -0.003 176.092 175.900 0.325 0.000 0.998 35 Y CA -1.359 56.894 58.100 0.254 0.000 1.059 35 Y CB 2.164 40.788 38.460 0.274 0.000 1.234 35 Y HN 0.176 nan 8.280 nan 0.000 0.461 36 K N 2.488 123.067 120.400 0.299 0.000 2.221 36 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 36 K C -1.265 175.396 176.600 0.102 0.000 0.944 36 K CA -0.704 55.615 56.287 0.053 0.000 0.823 36 K CB 1.368 33.865 32.500 -0.005 0.000 1.113 36 K HN 0.797 nan 8.250 nan 0.000 0.431 37 Q N 6.129 125.925 119.800 -0.006 0.000 2.454 37 Q HA 0.330 4.670 4.340 -0.000 0.000 0.255 37 Q C -2.397 173.584 176.000 -0.030 0.000 1.034 37 Q CA -2.206 53.637 55.803 0.067 0.000 0.736 37 Q CB 1.465 30.336 28.738 0.222 0.000 1.210 37 Q HN 0.405 nan 8.270 nan 0.000 0.500 38 P HA 0.141 nan 4.420 nan 0.000 0.272 38 P C -2.263 175.042 177.300 0.008 0.000 1.230 38 P CA -1.135 61.955 63.100 -0.016 0.000 0.788 38 P CB 0.531 32.237 31.700 0.011 0.000 0.949 39 P HA -0.186 nan 4.420 nan 0.000 0.218 39 P C 1.867 179.183 177.300 0.027 0.000 1.146 39 P CA 1.661 64.775 63.100 0.023 0.000 0.820 39 P CB -0.256 31.459 31.700 0.026 0.000 0.778 40 S N -2.109 113.607 115.700 0.025 0.000 2.419 40 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 40 S C 1.703 176.318 174.600 0.025 0.000 1.019 40 S CA 1.758 59.974 58.200 0.025 0.000 0.982 40 S CB -0.885 62.331 63.200 0.026 0.000 0.789 40 S HN 0.336 nan 8.310 nan 0.000 0.490 41 G N 0.660 109.478 108.800 0.029 0.000 2.278 41 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 41 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 41 G C -0.054 174.862 174.900 0.026 0.000 1.000 41 G CA 0.192 45.309 45.100 0.027 0.000 0.635 41 G HN 0.708 nan 8.290 nan 0.000 0.495 42 E N 1.685 121.904 120.200 0.032 0.000 2.392 42 E HA 0.487 4.837 4.350 -0.000 0.000 0.256 42 E C -0.331 176.310 176.600 0.068 0.000 1.145 42 E CA -0.339 56.083 56.400 0.037 0.000 0.929 42 E CB 1.032 30.757 29.700 0.042 0.000 0.998 42 E HN 0.420 nan 8.360 nan 0.000 0.442 43 L N 1.774 123.045 121.223 0.081 0.000 2.287 43 L HA 0.335 4.675 4.340 -0.000 0.000 0.287 43 L C -0.118 176.932 176.870 0.300 0.000 1.022 43 L CA -1.047 53.902 54.840 0.181 0.000 0.814 43 L CB 1.665 43.752 42.059 0.047 0.000 1.217 43 L HN 0.438 nan 8.230 nan 0.000 0.420 44 V N 3.959 124.065 119.914 0.321 0.000 2.448 44 V HA 0.462 4.582 4.120 -0.000 0.000 0.295 44 V C -0.572 175.534 176.094 0.021 0.000 1.025 44 V CA -0.650 61.777 62.300 0.211 0.000 0.859 44 V CB 1.511 33.417 31.823 0.137 0.000 0.988 44 V HN 0.546 nan 8.190 nan 0.000 0.431 45 F N 5.910 125.633 119.950 -0.379 0.000 2.529 45 F HA 0.394 4.921 4.527 0.000 0.000 0.365 45 F C 0.484 176.043 175.800 -0.403 0.000 1.102 45 F CA 0.247 57.711 58.000 -0.894 0.000 1.271 45 F CB 0.911 39.512 39.000 -0.665 0.000 1.120 45 F HN 0.606 nan 8.300 nan 0.000 0.579 46 L N 5.644 126.192 121.223 -1.125 0.000 2.515 46 L HA 0.371 4.711 4.340 -0.000 0.000 0.202 46 L C -0.056 176.168 176.870 -1.077 0.000 1.056 46 L CA 0.005 54.445 54.840 -0.665 0.000 0.847 46 L CB 0.480 42.349 42.059 -0.317 0.000 1.131 46 L HN 0.537 nan 8.230 nan 0.000 0.484 47 I N -0.367 119.277 120.570 -1.543 0.000 2.882 47 I HA 0.269 4.439 4.170 -0.000 0.000 0.298 47 I C -1.577 174.205 176.117 -0.557 0.000 1.462 47 I CA -0.354 60.260 61.300 -1.143 0.000 1.000 47 I CB 2.888 39.921 38.000 -1.612 0.000 1.340 47 I HN 0.077 nan 8.210 nan 0.000 0.462 48 R N 4.435 124.906 120.500 -0.048 0.000 2.561 48 R HA 0.638 4.978 4.340 -0.000 0.000 0.297 48 R C -1.417 174.830 176.300 -0.088 0.000 0.969 48 R CA -0.707 55.505 56.100 0.187 0.000 0.879 48 R CB 1.808 32.355 30.300 0.411 0.000 1.178 48 R HN 0.588 nan 8.270 nan 0.000 0.445 49 R N 3.235 123.585 120.500 -0.249 0.000 2.435 49 R HA 0.322 4.662 4.340 -0.000 0.000 0.308 49 R C -1.276 174.625 176.300 -0.665 0.000 0.975 49 R CA -0.634 55.157 56.100 -0.515 0.000 0.867 49 R CB 0.708 30.503 30.300 -0.841 0.000 1.171 49 R HN 0.604 nan 8.270 nan 0.000 0.470 50 N N 1.293 119.622 118.700 -0.619 0.000 2.492 50 N HA -0.037 4.703 4.740 -0.000 0.000 0.260 50 N C 0.593 175.475 175.510 -1.047 0.000 1.215 50 N CA 0.437 53.000 53.050 -0.811 0.000 0.923 50 N CB 1.507 39.358 38.487 -1.061 0.000 1.092 50 N HN 0.753 nan 8.380 nan 0.000 0.448 51 S N 0.722 115.819 115.700 -1.006 0.000 2.515 51 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 51 S C 1.091 175.504 174.600 -0.313 0.000 0.987 51 S CA 0.455 58.187 58.200 -0.779 0.000 0.936 51 S CB -0.545 61.926 63.200 -1.215 0.000 0.766 51 S HN 0.586 nan 8.310 nan 0.000 0.528 52 F N -0.145 119.704 119.950 -0.169 0.000 2.695 52 F HA 0.540 5.067 4.527 -0.000 0.000 0.303 52 F C 0.635 176.414 175.800 -0.035 0.000 1.091 52 F CA -1.562 56.395 58.000 -0.072 0.000 1.300 52 F CB -0.576 38.362 39.000 -0.103 0.000 1.071 52 F HN -0.045 nan 8.300 nan 0.000 0.578 53 D N 0.406 120.795 120.400 -0.019 0.000 2.124 53 D HA 0.359 4.999 4.640 -0.000 0.000 0.286 53 D C 0.691 177.053 176.300 0.103 0.000 1.130 53 D CA 0.603 54.634 54.000 0.053 0.000 1.031 53 D CB -0.003 40.739 40.800 -0.097 0.000 1.148 53 D HN 0.135 nan 8.370 nan 0.000 0.489 54 Q N -2.923 116.987 119.800 0.183 0.000 2.630 54 Q HA 0.316 4.656 4.340 -0.000 0.000 0.309 54 Q C -1.137 174.961 176.000 0.163 0.000 0.673 54 Q CA 0.368 56.257 55.803 0.143 0.000 1.098 54 Q CB -1.050 27.755 28.738 0.112 0.000 1.132 54 Q HN 0.854 nan 8.270 nan 0.000 0.470 55 N N -1.531 117.269 118.700 0.166 0.000 3.588 55 N HA 0.826 5.566 4.740 -0.000 0.000 0.340 55 N C -0.526 175.116 175.510 0.219 0.000 1.609 55 N CA 1.296 54.455 53.050 0.181 0.000 0.811 55 N CB 0.345 38.913 38.487 0.134 0.000 2.184 55 N HN 1.770 nan 8.380 nan 0.000 0.577 56 E N -1.718 118.606 120.200 0.208 0.000 2.417 56 E HA 0.795 5.145 4.350 -0.000 0.000 0.280 56 E C -1.148 175.560 176.600 0.179 0.000 1.112 56 E CA -0.011 56.540 56.400 0.253 0.000 0.863 56 E CB 0.957 30.899 29.700 0.404 0.000 1.346 56 E HN 1.787 nan 8.360 nan 0.000 0.443 57 S N -0.557 115.208 115.700 0.109 0.000 2.757 57 S HA 0.588 5.058 4.470 -0.000 0.000 0.318 57 S C 0.207 174.837 174.600 0.050 0.000 0.688 57 S CA 0.423 58.670 58.200 0.079 0.000 0.693 57 S CB 0.006 63.265 63.200 0.098 0.000 0.951 57 S HN 2.604 nan 8.310 nan 0.000 0.564 62 Y N 1.857 122.058 120.300 -0.166 0.000 2.323 62 Y HA 0.614 5.164 4.550 -0.000 0.000 0.331 62 Y C 0.615 176.246 175.900 -0.447 0.000 1.092 62 Y CA -1.713 56.185 58.100 -0.336 0.000 1.150 62 Y CB 1.780 40.069 38.460 -0.285 0.000 1.200 62 Y HN -0.033 nan 8.280 nan 0.000 0.472 63 S N 2.563 117.941 115.700 -0.536 0.000 2.541 63 S HA 0.676 5.145 4.470 -0.000 0.000 0.271 63 S C -1.709 172.555 174.600 -0.558 0.000 1.133 63 S CA -0.990 56.996 58.200 -0.357 0.000 0.876 63 S CB 1.701 64.813 63.200 -0.146 0.000 1.105 63 S HN 0.589 nan 8.310 nan 0.000 0.470 64 W N 1.794 123.124 121.300 0.049 0.000 2.739 64 W HA 0.439 5.099 4.660 0.000 0.000 0.331 64 W C -0.405 176.217 176.519 0.172 0.000 1.049 64 W CA -0.630 56.723 57.345 0.013 0.000 1.234 64 W CB 2.046 31.473 29.460 -0.056 0.000 1.404 64 W HN 0.850 nan 8.180 nan 0.000 0.477 65 N N 2.913 121.840 118.700 0.378 0.000 2.501 65 N HA 0.236 4.976 4.740 -0.000 0.000 0.245 65 N C -1.484 174.397 175.510 0.618 0.000 0.974 65 N CA -0.418 52.864 53.050 0.388 0.000 0.941 65 N CB 0.730 39.343 38.487 0.210 0.000 1.122 65 N HN 0.234 nan 8.380 nan 0.000 0.507 66 F N 3.662 123.909 119.950 0.495 0.000 2.391 66 F HA 0.334 4.861 4.527 0.000 0.000 0.359 66 F C -0.654 175.302 175.800 0.261 0.000 1.122 66 F CA -0.420 57.843 58.000 0.439 0.000 1.120 66 F CB 0.875 39.996 39.000 0.202 0.000 1.142 66 F HN 0.356 nan 8.300 nan 0.000 0.483 67 Q N 6.959 126.568 119.800 -0.319 0.000 2.401 67 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 67 Q C 0.728 176.425 176.000 -0.505 0.000 1.034 67 Q CA -0.361 55.239 55.803 -0.338 0.000 0.737 67 Q CB 1.902 30.588 28.738 -0.087 0.000 1.227 67 Q HN 0.866 nan 8.270 nan 0.000 0.488 68 K N 1.170 121.188 120.400 -0.637 0.000 2.057 68 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 68 K C 1.736 178.263 176.600 -0.123 0.000 1.049 68 K CA 1.842 57.933 56.287 -0.327 0.000 0.931 68 K CB 0.308 32.734 32.500 -0.123 0.000 0.714 68 K HN 0.533 nan 8.250 nan 0.000 0.440 69 S N -0.625 115.012 115.700 -0.106 0.000 2.419 69 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 69 S C 1.558 176.110 174.600 -0.081 0.000 1.016 69 S CA 1.550 59.714 58.200 -0.061 0.000 0.974 69 S CB -0.214 62.963 63.200 -0.038 0.000 0.786 69 S HN 0.245 nan 8.310 nan 0.000 0.492 70 T N 0.889 115.379 114.554 -0.108 0.000 3.069 70 T HA 0.311 4.661 4.350 -0.000 0.000 0.252 70 T C 0.414 175.001 174.700 -0.188 0.000 1.053 70 T CA 0.417 62.453 62.100 -0.107 0.000 0.964 70 T CB -0.138 68.693 68.868 -0.062 0.000 1.005 70 T HN 0.379 nan 8.240 nan 0.000 0.532 71 S N 1.772 117.298 115.700 -0.290 0.000 3.682 71 S HA -0.147 4.323 4.470 -0.000 0.000 0.354 71 S C 0.445 174.686 174.600 -0.599 0.000 1.034 71 S CA 0.512 58.279 58.200 -0.721 0.000 1.084 71 S CB -1.855 60.850 63.200 -0.824 0.000 0.903 71 S HN 0.909 nan 8.310 nan 0.000 0.470 72 S N -0.010 115.650 115.700 -0.067 0.000 2.599 72 S HA 0.880 5.349 4.470 -0.000 0.000 0.294 72 S C -0.888 174.057 174.600 0.574 0.000 1.094 72 S CA -0.847 57.495 58.200 0.236 0.000 0.931 72 S CB 2.032 65.320 63.200 0.147 0.000 1.093 72 S HN 0.449 nan 8.310 nan 0.000 0.488 73 F N 2.058 122.294 119.950 0.477 0.000 2.664 73 F HA 0.442 4.969 4.527 -0.000 0.000 0.353 73 F C -0.914 175.294 175.800 0.680 0.000 1.498 73 F CA -1.378 56.995 58.000 0.622 0.000 1.109 73 F CB -0.191 39.215 39.000 0.676 0.000 1.728 73 F HN 0.564 nan 8.300 nan 0.000 0.580 74 N N 2.058 121.020 118.700 0.436 0.000 2.492 74 N HA 0.090 4.830 4.740 -0.000 0.000 0.262 74 N C -0.945 174.554 175.510 -0.017 0.000 1.202 74 N CA 0.320 53.499 53.050 0.214 0.000 0.926 74 N CB 0.502 39.060 38.487 0.119 0.000 1.078 74 N HN 0.312 nan 8.380 nan 0.000 0.454 75 F N 1.442 121.081 119.950 -0.519 0.000 2.426 75 F HA 0.400 4.927 4.527 0.000 0.000 0.348 75 F C -0.468 174.829 175.800 -0.839 0.000 1.124 75 F CA -0.856 56.502 58.000 -1.071 0.000 1.008 75 F CB 0.792 38.681 39.000 -1.851 0.000 1.139 75 F HN 0.180 nan 8.300 nan 0.000 0.452 76 T N 7.791 121.777 114.554 -0.946 0.000 2.797 76 T HA 0.579 4.929 4.350 -0.000 0.000 0.279 76 T C -0.156 173.957 174.700 -0.978 0.000 0.991 76 T CA -0.390 61.207 62.100 -0.837 0.000 0.979 76 T CB 1.071 69.673 68.868 -0.444 0.000 0.943 76 T HN 0.418 nan 8.240 nan 0.000 0.444 77 I N 3.842 123.885 120.570 -0.879 0.000 2.355 77 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 77 I C 0.898 176.820 176.117 -0.326 0.000 0.999 77 I CA -0.812 60.147 61.300 -0.569 0.000 1.163 77 I CB 1.397 39.048 38.000 -0.582 0.000 1.316 77 I HN 0.646 nan 8.210 nan 0.000 0.454 78 T N 2.744 117.169 114.554 -0.215 0.000 2.889 78 T HA 0.579 4.929 4.350 -0.000 0.000 0.291 78 T C 0.648 175.276 174.700 -0.120 0.000 0.995 78 T CA -0.306 61.701 62.100 -0.156 0.000 1.092 78 T CB 1.583 70.377 68.868 -0.123 0.000 0.954 78 T HN 0.955 nan 8.240 nan 0.000 0.506 79 A N 2.355 125.112 122.820 -0.105 0.000 2.251 79 A HA 0.021 4.341 4.320 -0.000 0.000 0.283 79 A C 0.809 178.344 177.584 -0.082 0.000 1.415 79 A CA 0.317 52.304 52.037 -0.083 0.000 0.742 79 A CB -2.501 16.458 19.000 -0.068 0.000 1.151 79 A HN 2.129 nan 8.150 nan 0.000 0.354 80 S N 0.651 116.293 115.700 -0.096 0.000 2.563 80 S HA 0.441 4.911 4.470 -0.000 0.000 0.284 80 S C 0.044 174.606 174.600 -0.062 0.000 1.331 80 S CA 0.430 58.576 58.200 -0.091 0.000 1.047 80 S CB 0.787 63.917 63.200 -0.118 0.000 0.859 80 S HN 0.839 nan 8.310 nan 0.000 0.514 81 Q N 1.019 120.793 119.800 -0.043 0.000 2.423 81 Q HA 0.380 4.720 4.340 -0.000 0.000 0.278 81 Q C 0.836 176.821 176.000 -0.024 0.000 1.097 81 Q CA -1.019 54.766 55.803 -0.031 0.000 0.809 81 Q CB 1.858 30.584 28.738 -0.020 0.000 1.391 81 Q HN 0.466 nan 8.270 nan 0.000 0.428 82 V N 0.872 120.771 119.914 -0.026 0.000 2.380 82 V HA -0.241 3.879 4.120 -0.000 0.000 0.251 82 V C 1.992 178.085 176.094 -0.002 0.000 1.063 82 V CA 1.748 64.034 62.300 -0.024 0.000 1.055 82 V CB -0.367 31.444 31.823 -0.020 0.000 0.657 82 V HN 0.664 nan 8.190 nan 0.000 0.455 83 V N 0.508 120.430 119.914 0.013 0.000 2.546 83 V HA -0.272 3.848 4.120 -0.000 0.000 0.254 83 V C 2.013 178.153 176.094 0.077 0.000 1.076 83 V CA 2.274 64.597 62.300 0.038 0.000 1.087 83 V CB -0.571 31.273 31.823 0.037 0.000 0.674 83 V HN 0.667 nan 8.190 nan 0.000 0.470 84 D N -0.729 119.724 120.400 0.089 0.000 2.347 84 D HA 0.010 4.650 4.640 -0.000 0.000 0.213 84 D C 1.103 177.508 176.300 0.175 0.000 0.985 84 D CA 0.227 54.336 54.000 0.182 0.000 0.879 84 D CB -0.047 40.836 40.800 0.139 0.000 0.919 84 D HN 0.357 nan 8.370 nan 0.000 0.526 85 S N 0.719 116.453 115.700 0.057 0.000 2.555 85 S HA 0.378 4.848 4.470 -0.000 0.000 0.293 85 S C 0.349 174.952 174.600 0.006 0.000 1.248 85 S CA -0.105 58.103 58.200 0.014 0.000 1.096 85 S CB 0.478 63.655 63.200 -0.039 0.000 0.881 85 S HN 0.393 nan 8.310 nan 0.000 0.498 86 A N 3.351 126.162 122.820 -0.015 0.000 2.490 86 A HA 0.567 4.887 4.320 -0.000 0.000 0.292 86 A C -1.281 176.191 177.584 -0.187 0.000 1.047 86 A CA -0.787 51.152 52.037 -0.164 0.000 0.632 86 A CB 0.575 19.348 19.000 -0.379 0.000 1.323 86 A HN 0.503 nan 8.150 nan 0.000 0.448 87 V N 0.889 120.663 119.914 -0.234 0.000 2.439 87 V HA 0.483 4.603 4.120 -0.000 0.000 0.282 87 V C -1.041 174.806 176.094 -0.411 0.000 1.039 87 V CA -0.053 62.097 62.300 -0.250 0.000 0.913 87 V CB 0.676 32.351 31.823 -0.246 0.000 0.983 87 V HN 0.659 nan 8.190 nan 0.000 0.460 88 Y N 4.044 124.260 120.300 -0.140 0.000 2.341 88 Y HA 0.641 5.191 4.550 -0.000 0.000 0.337 88 Y C -0.330 175.549 175.900 -0.035 0.000 1.014 88 Y CA -0.535 57.633 58.100 0.113 0.000 1.111 88 Y CB 1.544 40.229 38.460 0.375 0.000 1.194 88 Y HN 0.493 nan 8.280 nan 0.000 0.462 89 F N 1.977 122.207 119.950 0.466 0.000 2.458 89 F HA 0.499 5.026 4.527 0.000 0.000 0.336 89 F C -0.064 175.679 175.800 -0.094 0.000 1.114 89 F CA -0.950 57.194 58.000 0.241 0.000 0.987 89 F CB 1.199 40.395 39.000 0.326 0.000 1.130 89 F HN 0.421 nan 8.300 nan 0.000 0.458 90 c N 3.188 121.609 118.600 -0.298 0.000 2.358 90 c HA 0.951 5.520 4.570 -0.000 0.000 0.342 90 c C -0.281 173.624 174.090 -0.308 0.000 1.234 90 c CA -0.163 55.695 56.329 -0.785 0.000 1.969 90 c CB -0.312 41.613 42.510 -0.976 0.000 2.346 90 c HN 0.947 nan 8.230 nan 0.000 0.525 91 A N 4.696 127.304 122.820 -0.353 0.000 2.515 91 A HA 0.802 5.122 4.320 -0.000 0.000 0.298 91 A C -1.601 175.715 177.584 -0.446 0.000 1.059 91 A CA -0.493 51.248 52.037 -0.493 0.000 0.698 91 A CB 1.374 19.866 19.000 -0.847 0.000 1.289 91 A HN 1.140 nan 8.150 nan 0.000 0.404 92 L N 1.184 122.106 121.223 -0.502 0.000 2.386 92 L HA 0.904 5.244 4.340 -0.000 0.000 0.271 92 L C -0.261 176.228 176.870 -0.634 0.000 0.993 92 L CA 0.182 54.689 54.840 -0.555 0.000 0.819 92 L CB 2.064 43.862 42.059 -0.434 0.000 1.294 92 L HN 0.960 nan 8.230 nan 0.000 0.414 93 S N 2.131 117.296 115.700 -0.891 0.000 2.607 93 S HA 0.889 5.359 4.470 -0.000 0.000 0.273 93 S C -0.427 173.708 174.600 -0.774 0.000 1.148 93 S CA -0.069 57.620 58.200 -0.852 0.000 0.833 93 S CB 1.250 63.834 63.200 -1.026 0.000 1.130 93 S HN 1.107 nan 8.310 nan 0.000 0.470 94 G N 0.492 109.038 108.800 -0.423 0.000 2.535 94 G HA2 0.529 4.488 3.960 -0.000 0.000 0.303 94 G HA3 0.529 4.488 3.960 -0.000 0.000 0.303 94 G C -0.302 174.430 174.900 -0.280 0.000 1.237 94 G CA -0.491 44.484 45.100 -0.208 0.000 0.986 94 G HN 0.601 nan 8.290 nan 0.000 0.494 95 F N -1.077 118.629 119.950 -0.406 0.000 2.789 95 F HA 0.290 4.817 4.527 -0.000 0.000 0.300 95 F C 0.291 175.785 175.800 -0.511 0.000 1.132 95 F CA -0.027 57.689 58.000 -0.474 0.000 1.404 95 F CB -0.098 38.504 39.000 -0.665 0.000 1.114 95 F HN 0.186 nan 8.300 nan 0.000 0.584 96 Y N 0.126 120.546 120.300 0.200 0.000 2.496 96 Y HA 0.174 4.724 4.550 -0.000 0.000 0.331 96 Y C 1.575 177.522 175.900 0.080 0.000 1.140 96 Y CA -1.331 56.847 58.100 0.130 0.000 1.166 96 Y CB 0.418 38.942 38.460 0.107 0.000 1.249 96 Y HN -0.142 nan 8.280 nan 0.000 0.479 97 N N -0.377 118.464 118.700 0.235 0.000 2.348 97 N HA -0.119 4.621 4.740 -0.000 0.000 0.185 97 N C 0.433 176.008 175.510 0.108 0.000 1.019 97 N CA 1.258 54.388 53.050 0.133 0.000 0.880 97 N CB -0.915 37.636 38.487 0.106 0.000 0.965 97 N HN 0.744 nan 8.380 nan 0.000 0.437 103 K N 0.432 120.811 120.400 -0.035 0.000 2.138 103 K HA 0.615 4.935 4.320 -0.000 0.000 0.263 103 K C -0.483 176.051 176.600 -0.110 0.000 0.965 103 K CA -1.008 55.252 56.287 -0.046 0.000 0.868 103 K CB 1.861 34.342 32.500 -0.032 0.000 1.083 103 K HN 0.160 nan 8.250 nan 0.000 0.443 104 L N 4.072 125.242 121.223 -0.087 0.000 2.257 104 L HA 0.356 4.695 4.340 -0.000 0.000 0.290 104 L C -1.132 175.663 176.870 -0.124 0.000 1.044 104 L CA -0.403 54.339 54.840 -0.164 0.000 0.810 104 L CB 0.431 42.442 42.059 -0.079 0.000 1.193 104 L HN 0.502 nan 8.230 nan 0.000 0.425 105 I N 5.658 126.082 120.570 -0.243 0.000 2.404 105 I HA 0.368 4.538 4.170 -0.000 0.000 0.293 105 I C -0.404 175.563 176.117 -0.250 0.000 0.992 105 I CA -0.315 60.905 61.300 -0.132 0.000 1.149 105 I CB 1.285 39.217 38.000 -0.114 0.000 1.315 105 I HN 0.422 nan 8.210 nan 0.000 0.446 106 F N 2.470 122.380 119.950 -0.066 0.000 2.492 106 F HA 0.672 5.199 4.527 -0.000 0.000 0.327 106 F C 1.108 176.917 175.800 0.015 0.000 1.079 106 F CA -0.344 57.632 58.000 -0.040 0.000 0.967 106 F CB 1.792 40.731 39.000 -0.102 0.000 1.169 106 F HN 0.509 nan 8.300 nan 0.000 0.472 107 G N 0.246 109.193 108.800 0.244 0.000 2.621 107 G HA2 0.250 4.210 3.960 -0.000 0.000 0.271 107 G HA3 0.250 4.210 3.960 -0.000 0.000 0.271 107 G C 0.633 175.723 174.900 0.316 0.000 1.236 107 G CA -0.389 44.836 45.100 0.208 0.000 0.958 107 G HN 0.630 nan 8.290 nan 0.000 0.512 108 T N -0.040 114.645 114.554 0.219 0.000 3.072 108 T HA 0.318 4.668 4.350 -0.000 0.000 0.266 108 T C 1.216 176.046 174.700 0.218 0.000 1.127 108 T CA 1.560 63.788 62.100 0.213 0.000 1.107 108 T CB -0.790 68.154 68.868 0.127 0.000 0.910 108 T HN 1.749 nan 8.240 nan 0.000 0.513 109 G N 0.631 109.509 108.800 0.130 0.000 2.733 109 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 109 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 109 G C -0.494 174.341 174.900 -0.108 0.000 1.373 109 G CA -0.633 44.307 45.100 -0.267 0.000 0.838 109 G HN 0.294 nan 8.290 nan 0.000 0.588 110 T N 0.989 115.489 114.554 -0.090 0.000 2.879 110 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 110 T C 0.368 175.088 174.700 0.033 0.000 0.993 110 T CA -0.661 61.456 62.100 0.028 0.000 0.975 110 T CB 1.641 70.581 68.868 0.120 0.000 0.981 110 T HN 0.780 nan 8.240 nan 0.000 0.439 111 R N 3.082 123.592 120.500 0.017 0.000 2.216 111 R HA 0.480 4.820 4.340 -0.000 0.000 0.332 111 R C -0.813 175.511 176.300 0.040 0.000 1.056 111 R CA -0.674 55.440 56.100 0.024 0.000 0.901 111 R CB 0.131 30.438 30.300 0.012 0.000 1.039 111 R HN 0.426 nan 8.270 nan 0.000 0.456 112 L N 4.045 125.318 121.223 0.084 0.000 2.282 112 L HA 0.326 4.666 4.340 -0.000 0.000 0.288 112 L C -1.026 175.805 176.870 -0.066 0.000 1.033 112 L CA 0.117 54.970 54.840 0.022 0.000 0.807 112 L CB 1.704 43.816 42.059 0.089 0.000 1.209 112 L HN 0.664 nan 8.230 nan 0.000 0.423 113 Q N 3.979 123.653 119.800 -0.210 0.000 2.333 113 Q HA 0.538 4.878 4.340 -0.000 0.000 0.265 113 Q C -1.258 174.355 176.000 -0.646 0.000 0.989 113 Q CA -0.683 54.846 55.803 -0.457 0.000 0.842 113 Q CB 2.361 30.730 28.738 -0.616 0.000 1.262 113 Q HN 0.542 nan 8.270 nan 0.000 0.451 114 V N 4.681 124.304 119.914 -0.486 0.000 2.318 114 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 114 V C -0.509 175.390 176.094 -0.325 0.000 1.030 114 V CA -0.429 61.657 62.300 -0.356 0.000 0.844 114 V CB -0.163 31.564 31.823 -0.160 0.000 1.015 114 V HN 0.623 nan 8.190 nan 0.000 0.460 115 F N 6.719 126.653 119.950 -0.028 0.000 2.384 115 F HA 0.469 4.996 4.527 -0.000 0.000 0.338 115 F C -1.718 174.043 175.800 -0.064 0.000 1.103 115 F CA -2.540 55.434 58.000 -0.044 0.000 1.157 115 F CB 1.347 40.328 39.000 -0.032 0.000 1.167 115 F HN 0.291 nan 8.300 nan 0.000 0.529 116 P HA 0.001 nan 4.420 nan 0.000 0.279 116 P C -0.943 176.344 177.300 -0.022 0.000 1.239 116 P CA -0.446 62.650 63.100 -0.007 0.000 0.789 116 P CB 0.835 32.485 31.700 -0.084 0.000 0.933 117 N N 3.649 122.330 118.700 -0.033 0.000 2.406 117 N HA 0.035 4.775 4.740 -0.000 0.000 0.265 117 N C -0.294 175.170 175.510 -0.077 0.000 1.203 117 N CA 0.015 53.041 53.050 -0.039 0.000 0.945 117 N CB -0.438 38.031 38.487 -0.029 0.000 1.165 117 N HN 0.187 nan 8.380 nan 0.000 0.485 118 I N 3.548 124.064 120.570 -0.090 0.000 2.329 118 I HA 0.043 4.213 4.170 -0.000 0.000 0.295 118 I C 1.827 177.903 176.117 -0.069 0.000 1.109 118 I CA 0.166 61.393 61.300 -0.120 0.000 1.297 118 I CB -0.440 37.470 38.000 -0.149 0.000 1.433 118 I HN 0.655 nan 8.210 nan 0.000 0.509 119 Q N 6.317 126.084 119.800 -0.056 0.000 2.046 119 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 119 Q C 0.741 176.737 176.000 -0.006 0.000 0.975 119 Q CA 1.428 57.218 55.803 -0.022 0.000 0.836 119 Q CB -0.331 nan 28.738 nan 0.000 0.896 119 Q HN 0.678 nan 8.270 nan 0.000 0.428 120 N N 1.375 120.080 118.700 0.008 0.000 2.898 120 N HA 0.345 5.085 4.740 -0.000 0.000 0.245 120 N C -2.878 172.646 175.510 0.023 0.000 1.185 120 N CA -1.226 51.839 53.050 0.024 0.000 0.879 120 N CB 1.485 40.001 38.487 0.048 0.000 1.157 120 N HN 0.318 nan 8.380 nan 0.000 0.503 121 P HA 0.186 nan 4.420 nan 0.000 0.271 121 P C -0.355 176.958 177.300 0.022 0.000 1.216 121 P CA 0.071 63.173 63.100 0.003 0.000 0.771 121 P CB 0.860 32.564 31.700 0.007 0.000 0.864 122 D N 2.378 122.796 120.400 0.030 0.000 2.846 122 D HA 0.175 4.815 4.640 -0.000 0.000 0.279 122 D C -2.609 173.725 176.300 0.057 0.000 1.222 122 D CA -1.955 52.069 54.000 0.040 0.000 0.769 122 D CB 0.324 41.148 40.800 0.041 0.000 1.299 122 D HN 0.123 nan 8.370 nan 0.000 0.537 123 P HA 0.392 nan 4.420 nan 0.000 0.265 123 P C -0.818 176.508 177.300 0.043 0.000 1.193 123 P CA -0.122 63.034 63.100 0.094 0.000 0.765 123 P CB 1.345 33.143 31.700 0.163 0.000 0.823 124 A N 2.832 125.643 122.820 -0.015 0.000 2.604 124 A HA 0.572 4.892 4.320 -0.000 0.000 0.295 124 A C -1.416 175.930 177.584 -0.397 0.000 1.067 124 A CA -0.569 51.290 52.037 -0.298 0.000 0.683 124 A CB 1.463 20.254 19.000 -0.349 0.000 1.281 124 A HN 0.246 nan 8.150 nan 0.000 0.407 125 V N 2.004 121.528 119.914 -0.650 0.000 2.378 125 V HA 0.523 4.643 4.120 -0.000 0.000 0.288 125 V C -1.401 174.490 176.094 -0.338 0.000 1.016 125 V CA -0.344 61.752 62.300 -0.340 0.000 0.840 125 V CB 0.725 32.459 31.823 -0.148 0.000 0.994 125 V HN 0.726 nan 8.190 nan 0.000 0.431 126 Y N 2.191 122.570 120.300 0.132 0.000 2.409 126 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 126 Y C 0.302 176.293 175.900 0.151 0.000 1.033 126 Y CA -0.856 57.315 58.100 0.118 0.000 1.094 126 Y CB 1.687 40.220 38.460 0.122 0.000 1.210 126 Y HN 0.579 nan 8.280 nan 0.000 0.456 127 Q N 2.520 122.491 119.800 0.285 0.000 2.322 127 Q HA 0.449 4.789 4.340 -0.000 0.000 0.256 127 Q C -1.694 174.423 176.000 0.195 0.000 0.960 127 Q CA -0.694 55.239 55.803 0.218 0.000 0.934 127 Q CB 0.577 29.404 28.738 0.149 0.000 1.200 127 Q HN 0.633 nan 8.270 nan 0.000 0.435 128 L N 3.319 124.658 121.223 0.194 0.000 2.305 128 L HA 0.423 4.763 4.340 -0.000 0.000 0.281 128 L C 0.595 177.531 176.870 0.110 0.000 1.085 128 L CA 0.527 55.452 54.840 0.141 0.000 0.813 128 L CB 1.014 43.157 42.059 0.140 0.000 1.157 128 L HN 0.720 nan 8.230 nan 0.000 0.436 129 R N 1.797 122.343 120.500 0.078 0.000 2.566 129 R HA -0.015 4.325 4.340 -0.000 0.000 0.273 129 R C -0.199 176.136 176.300 0.059 0.000 0.981 129 R CA -0.107 56.031 56.100 0.062 0.000 1.091 129 R CB -0.853 29.472 30.300 0.042 0.000 0.924 129 R HN 0.645 nan 8.270 nan 0.000 0.411 130 D N 1.200 121.635 120.400 0.058 0.000 2.358 130 D HA 0.106 4.746 4.640 -0.000 0.000 0.258 130 D C 0.039 176.359 176.300 0.034 0.000 1.223 130 D CA 0.448 54.479 54.000 0.052 0.000 0.886 130 D CB 1.179 42.013 40.800 0.057 0.000 1.120 130 D HN 0.595 nan 8.370 nan 0.000 0.482 131 S N 2.132 117.846 115.700 0.023 0.000 2.531 131 S HA -0.002 4.468 4.470 -0.000 0.000 0.279 131 S C 1.336 175.944 174.600 0.013 0.000 1.305 131 S CA -0.382 57.825 58.200 0.012 0.000 1.058 131 S CB 0.488 63.687 63.200 -0.001 0.000 0.899 131 S HN 0.263 nan 8.310 nan 0.000 0.493 132 K N 2.557 122.964 120.400 0.012 0.000 2.442 132 K HA -0.103 4.217 4.320 -0.000 0.000 0.199 132 K C 2.035 178.641 176.600 0.010 0.000 1.044 132 K CA 1.274 57.568 56.287 0.013 0.000 0.941 132 K CB -0.180 32.327 32.500 0.011 0.000 0.759 132 K HN 0.753 nan 8.250 nan 0.000 0.472 133 S N 1.004 116.707 115.700 0.005 0.000 2.412 133 S HA -0.100 4.370 4.470 -0.000 0.000 0.199 133 S C 1.230 175.833 174.600 0.005 0.000 1.099 133 S CA 0.508 58.709 58.200 0.002 0.000 1.243 133 S CB -0.605 62.592 63.200 -0.007 0.000 0.996 133 S HN 0.269 nan 8.310 nan 0.000 0.402 134 S N 2.225 117.925 115.700 0.000 0.000 2.603 134 S HA 0.213 4.683 4.470 -0.000 0.000 0.268 134 S C 0.104 174.717 174.600 0.022 0.000 1.317 134 S CA -0.240 57.964 58.200 0.006 0.000 1.012 134 S CB 0.427 63.623 63.200 -0.008 0.000 0.926 134 S HN 0.658 nan 8.310 nan 0.000 0.539 135 D N 0.419 120.840 120.400 0.033 0.000 2.690 135 D HA 0.169 4.809 4.640 -0.000 0.000 0.236 135 D C -0.276 176.065 176.300 0.069 0.000 1.218 135 D CA -0.335 53.694 54.000 0.048 0.000 0.829 135 D CB -0.098 40.729 40.800 0.045 0.000 1.009 135 D HN 0.416 nan 8.370 nan 0.000 0.482 136 K N -0.014 120.428 120.400 0.071 0.000 2.156 136 K HA 0.423 4.743 4.320 -0.000 0.000 0.250 136 K C -0.593 176.084 176.600 0.128 0.000 0.955 136 K CA -0.788 55.563 56.287 0.108 0.000 0.855 136 K CB 2.234 34.795 32.500 0.102 0.000 1.101 136 K HN -0.095 nan 8.250 nan 0.000 0.434 137 S N 1.297 117.113 115.700 0.194 0.000 2.502 137 S HA 0.423 4.893 4.470 -0.000 0.000 0.304 137 S C -1.022 173.812 174.600 0.390 0.000 1.097 137 S CA -0.705 57.658 58.200 0.272 0.000 1.045 137 S CB 0.990 64.394 63.200 0.340 0.000 1.019 137 S HN 0.286 nan 8.310 nan 0.000 0.481 138 V N 4.496 124.614 119.914 0.340 0.000 2.459 138 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 138 V C -0.385 175.958 176.094 0.415 0.000 1.029 138 V CA -0.633 61.899 62.300 0.388 0.000 0.874 138 V CB 1.343 33.304 31.823 0.231 0.000 0.985 138 V HN 1.034 nan 8.190 nan 0.000 0.438 139 c N 5.800 124.709 118.600 0.514 0.000 2.345 139 c HA 0.649 5.219 4.570 -0.000 0.000 0.323 139 c C -0.159 174.277 174.090 0.578 0.000 1.276 139 c CA -0.717 55.904 56.329 0.486 0.000 1.543 139 c CB 0.814 43.596 42.510 0.454 0.000 2.211 139 c HN 0.750 nan 8.230 nan 0.000 0.493 140 L N 4.395 125.907 121.223 0.483 0.000 2.298 140 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 140 L C -0.854 176.231 176.870 0.358 0.000 1.013 140 L CA -0.105 55.000 54.840 0.441 0.000 0.824 140 L CB 0.419 42.695 42.059 0.363 0.000 1.221 140 L HN 0.617 nan 8.230 nan 0.000 0.418 141 F N 5.128 125.084 119.950 0.010 0.000 2.391 141 F HA 0.682 5.209 4.527 -0.000 0.000 0.359 141 F C -0.099 175.783 175.800 0.137 0.000 1.122 141 F CA -0.116 57.711 58.000 -0.289 0.000 1.120 141 F CB 0.928 39.223 39.000 -1.176 0.000 1.142 141 F HN 0.593 nan 8.300 nan 0.000 0.483 142 T N 3.588 118.099 114.554 -0.072 0.000 2.841 142 T HA 0.377 4.727 4.350 -0.000 0.000 0.296 142 T C -0.895 173.722 174.700 -0.137 0.000 1.166 142 T CA -0.355 61.693 62.100 -0.087 0.000 1.007 142 T CB 1.101 70.020 68.868 0.084 0.000 1.253 142 T HN 0.532 nan 8.240 nan 0.000 0.511 143 D N 0.170 120.406 120.400 -0.273 0.000 2.981 143 D HA -0.124 4.516 4.640 -0.000 0.000 0.223 143 D C -0.249 175.941 176.300 -0.184 0.000 1.151 143 D CA 1.383 55.283 54.000 -0.167 0.000 0.827 143 D CB -1.939 38.888 40.800 0.044 0.000 1.101 143 D HN 0.483 nan 8.370 nan 0.000 0.426 144 F N 0.227 119.987 119.950 -0.317 0.000 2.408 144 F HA 0.500 5.027 4.527 -0.000 0.000 0.325 144 F C 0.957 176.637 175.800 -0.200 0.000 1.082 144 F CA -1.402 56.431 58.000 -0.279 0.000 1.032 144 F CB 0.597 39.330 39.000 -0.447 0.000 1.259 144 F HN -0.212 nan 8.300 nan 0.000 0.503 145 D N 0.129 120.573 120.400 0.073 0.000 2.361 145 D HA -0.000 4.640 4.640 -0.000 0.000 0.239 145 D C 0.423 176.733 176.300 0.015 0.000 1.200 145 D CA -0.299 53.700 54.000 -0.002 0.000 0.915 145 D CB 1.186 42.000 40.800 0.023 0.000 1.170 145 D HN 0.609 nan 8.370 nan 0.000 0.444 146 S N -0.047 115.608 115.700 -0.075 0.000 2.561 146 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 146 S C 1.513 176.030 174.600 -0.138 0.000 0.977 146 S CA 0.274 58.376 58.200 -0.163 0.000 0.926 146 S CB -0.030 63.075 63.200 -0.157 0.000 0.769 146 S HN 0.433 nan 8.310 nan 0.000 0.533 147 Q N 0.863 120.641 119.800 -0.038 0.000 2.435 147 Q HA 0.114 4.454 4.340 -0.000 0.000 0.207 147 Q C 0.355 176.352 176.000 -0.005 0.000 0.956 147 Q CA 0.459 56.249 55.803 -0.020 0.000 0.917 147 Q CB -0.900 27.839 28.738 0.003 0.000 0.997 147 Q HN 0.279 nan 8.270 nan 0.000 0.497 148 T N 2.862 117.437 114.554 0.034 0.000 2.817 148 T HA 0.263 4.612 4.350 -0.000 0.000 0.293 148 T C 0.086 174.781 174.700 -0.009 0.000 0.964 148 T CA -0.423 61.692 62.100 0.024 0.000 1.085 148 T CB 0.540 69.428 68.868 0.034 0.000 0.921 148 T HN 0.058 nan 8.240 nan 0.000 0.502 149 N N 2.105 120.790 118.700 -0.025 0.000 2.372 149 N HA 0.375 5.115 4.740 -0.000 0.000 0.291 149 N C -0.871 174.637 175.510 -0.003 0.000 1.024 149 N CA -0.427 52.616 53.050 -0.010 0.000 0.873 149 N CB 1.995 40.483 38.487 0.001 0.000 1.206 149 N HN 0.258 nan 8.380 nan 0.000 0.486 150 V N 1.963 121.900 119.914 0.037 0.000 2.385 150 V HA 0.235 4.354 4.120 -0.000 0.000 0.269 150 V C 0.564 176.713 176.094 0.091 0.000 1.043 150 V CA -0.351 61.999 62.300 0.085 0.000 0.906 150 V CB 0.832 32.757 31.823 0.171 0.000 0.995 150 V HN 0.570 nan 8.190 nan 0.000 0.467 151 S N 3.756 119.500 115.700 0.073 0.000 2.672 151 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 151 S C 0.004 174.634 174.600 0.051 0.000 1.207 151 S CA -0.666 57.564 58.200 0.051 0.000 1.002 151 S CB 1.127 64.341 63.200 0.023 0.000 0.998 151 S HN 0.713 nan 8.310 nan 0.000 0.542 152 Q N 1.383 121.198 119.800 0.026 0.000 2.492 152 Q HA 0.179 4.519 4.340 -0.000 0.000 0.238 152 Q C 0.190 176.168 176.000 -0.037 0.000 1.045 152 Q CA 0.010 55.813 55.803 0.000 0.000 0.934 152 Q CB 0.793 29.529 28.738 -0.003 0.000 1.276 152 Q HN 0.841 nan 8.270 nan 0.000 0.521 153 S N -0.515 115.136 115.700 -0.080 0.000 2.562 153 S HA 0.381 4.851 4.470 -0.000 0.000 0.275 153 S C 0.834 175.370 174.600 -0.107 0.000 1.281 153 S CA -0.092 58.036 58.200 -0.118 0.000 1.045 153 S CB 1.366 64.451 63.200 -0.193 0.000 0.962 153 S HN 0.654 nan 8.310 nan 0.000 0.503 154 K N 0.861 121.203 120.400 -0.097 0.000 2.217 154 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 154 K C 0.530 177.067 176.600 -0.104 0.000 1.051 154 K CA 1.341 57.577 56.287 -0.084 0.000 0.952 154 K CB -0.629 31.830 32.500 -0.068 0.000 0.736 154 K HN 0.823 nan 8.250 nan 0.000 0.453 155 D N -0.958 119.359 120.400 -0.138 0.000 2.210 155 D HA 0.172 4.811 4.640 -0.000 0.000 0.249 155 D C 0.341 176.496 176.300 -0.241 0.000 1.062 155 D CA 0.024 53.924 54.000 -0.166 0.000 0.891 155 D CB 1.948 42.649 40.800 -0.165 0.000 1.186 155 D HN 0.105 nan 8.370 nan 0.000 0.432 156 S N 1.837 117.402 115.700 -0.226 0.000 2.496 156 S HA -0.054 4.416 4.470 -0.000 0.000 0.224 156 S C 0.853 175.171 174.600 -0.471 0.000 0.996 156 S CA 0.449 58.485 58.200 -0.273 0.000 0.927 156 S CB 0.166 63.277 63.200 -0.149 0.000 0.774 156 S HN 0.407 nan 8.310 nan 0.000 0.524 157 D N 0.777 120.913 120.400 -0.439 0.000 2.350 157 D HA 0.162 4.802 4.640 -0.000 0.000 0.213 157 D C -0.125 175.706 176.300 -0.783 0.000 1.031 157 D CA 0.275 53.963 54.000 -0.519 0.000 0.861 157 D CB 0.658 41.309 40.800 -0.249 0.000 0.926 157 D HN 0.202 nan 8.370 nan 0.000 0.520 158 V N 1.453 120.904 119.914 -0.772 0.000 2.427 158 V HA 0.242 4.362 4.120 -0.000 0.000 0.286 158 V C -0.745 174.770 176.094 -0.964 0.000 1.034 158 V CA -0.703 61.133 62.300 -0.774 0.000 0.893 158 V CB 0.999 32.579 31.823 -0.405 0.000 0.982 158 V HN -0.053 nan 8.190 nan 0.000 0.452 159 Y N 4.736 124.555 120.300 -0.800 0.000 2.328 159 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 159 Y C 0.018 175.446 175.900 -0.786 0.000 0.960 159 Y CA -0.786 56.764 58.100 -0.917 0.000 1.134 159 Y CB 1.515 39.051 38.460 -1.539 0.000 1.166 159 Y HN 0.426 nan 8.280 nan 0.000 0.464 160 I N 3.455 123.873 120.570 -0.253 0.000 2.447 160 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 160 I C 0.110 176.288 176.117 0.102 0.000 1.023 160 I CA -0.877 60.396 61.300 -0.044 0.000 1.083 160 I CB 2.120 40.100 38.000 -0.034 0.000 1.245 160 I HN 0.652 nan 8.210 nan 0.000 0.434 161 T N 0.611 115.315 114.554 0.251 0.000 2.788 161 T HA 0.227 4.577 4.350 -0.000 0.000 0.287 161 T C -0.069 174.781 174.700 0.249 0.000 1.007 161 T CA -0.578 61.682 62.100 0.267 0.000 1.005 161 T CB 1.713 70.778 68.868 0.330 0.000 1.012 161 T HN 0.427 nan 8.240 nan 0.000 0.530 162 D N 0.004 120.531 120.400 0.212 0.000 2.411 162 D HA 0.201 4.841 4.640 -0.000 0.000 0.251 162 D C 0.112 176.550 176.300 0.229 0.000 1.201 162 D CA -0.632 53.489 54.000 0.202 0.000 0.996 162 D CB 0.854 41.753 40.800 0.164 0.000 1.101 162 D HN 0.741 nan 8.370 nan 0.000 0.504 163 K N -0.367 120.168 120.400 0.225 0.000 2.412 163 K HA 0.246 4.566 4.320 -0.000 0.000 0.281 163 K C -0.519 176.184 176.600 0.172 0.000 1.027 163 K CA -0.474 55.959 56.287 0.243 0.000 0.989 163 K CB 0.553 33.212 32.500 0.263 0.000 0.935 163 K HN 0.138 nan 8.250 nan 0.000 0.475 164 C N 3.452 122.828 119.300 0.127 0.000 2.456 164 C HA 0.399 4.859 4.460 -0.000 0.000 0.325 164 C C -0.444 174.560 174.990 0.023 0.000 1.217 164 C CA -0.629 58.445 59.018 0.093 0.000 1.687 164 C CB 1.157 28.956 27.740 0.099 0.000 2.270 164 C HN 0.718 nan 8.230 nan 0.000 0.499 165 V N 7.011 126.947 119.914 0.038 0.000 2.368 165 V HA 0.270 4.390 4.120 -0.000 0.000 0.266 165 V C 0.174 176.257 176.094 -0.019 0.000 1.045 165 V CA -0.333 61.963 62.300 -0.007 0.000 0.899 165 V CB 0.923 32.768 31.823 0.037 0.000 1.006 165 V HN 0.673 nan 8.190 nan 0.000 0.470 166 L N 4.428 125.617 121.223 -0.056 0.000 2.350 166 L HA 0.572 4.912 4.340 -0.000 0.000 0.275 166 L C -0.433 176.411 176.870 -0.044 0.000 1.099 166 L CA 0.394 55.217 54.840 -0.027 0.000 0.808 166 L CB 1.548 43.600 42.059 -0.013 0.000 1.149 166 L HN 0.688 nan 8.230 nan 0.000 0.442 167 D N 4.794 125.193 120.400 -0.001 0.000 2.358 167 D HA 0.230 4.870 4.640 -0.000 0.000 0.253 167 D C -0.540 175.790 176.300 0.050 0.000 1.288 167 D CA -0.240 53.761 54.000 0.003 0.000 0.950 167 D CB 0.684 41.481 40.800 -0.006 0.000 1.197 167 D HN 0.407 nan 8.370 nan 0.000 0.550 168 M N 3.715 123.382 119.600 0.112 0.000 2.383 168 M HA 0.238 4.718 4.480 -0.000 0.000 0.337 168 M C 1.674 178.027 176.300 0.089 0.000 1.422 168 M CA -0.187 55.187 55.300 0.123 0.000 1.333 168 M CB 0.904 33.620 32.600 0.194 0.000 1.488 168 M HN 0.177 nan 8.290 nan 0.000 0.454 169 R N 0.621 121.152 120.500 0.051 0.000 2.080 169 R HA -0.144 4.196 4.340 -0.000 0.000 0.236 169 R C 2.251 178.571 176.300 0.033 0.000 1.137 169 R CA 2.120 58.241 56.100 0.035 0.000 0.943 169 R CB -0.306 30.008 30.300 0.022 0.000 0.846 169 R HN 0.741 nan 8.270 nan 0.000 0.431 170 S N -0.256 115.460 115.700 0.028 0.000 2.515 170 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 170 S C 1.672 176.285 174.600 0.021 0.000 0.987 170 S CA 0.785 58.996 58.200 0.018 0.000 0.936 170 S CB 0.101 63.306 63.200 0.008 0.000 0.766 170 S HN 0.234 nan 8.310 nan 0.000 0.528 171 M N 0.898 120.521 119.600 0.038 0.000 2.333 171 M HA 0.231 4.711 4.480 -0.000 0.000 0.257 171 M C 0.008 176.362 176.300 0.090 0.000 1.078 171 M CA 0.105 55.431 55.300 0.043 0.000 1.005 171 M CB 0.060 32.666 32.600 0.010 0.000 1.444 171 M HN 0.119 nan 8.290 nan 0.000 0.496 172 D N 1.612 122.064 120.400 0.087 0.000 2.689 172 D HA -0.239 4.401 4.640 -0.000 0.000 0.237 172 D C -1.234 175.149 176.300 0.138 0.000 1.148 172 D CA 0.748 54.796 54.000 0.080 0.000 0.656 172 D CB -0.903 39.926 40.800 0.049 0.000 1.050 172 D HN 0.372 nan 8.370 nan 0.000 0.426 173 F N 0.466 120.402 119.950 -0.023 0.000 2.547 173 F HA 0.589 5.115 4.527 -0.000 0.000 0.316 173 F C -0.675 175.105 175.800 -0.034 0.000 1.121 173 F CA -0.747 57.235 58.000 -0.030 0.000 0.911 173 F CB 1.316 40.297 39.000 -0.031 0.000 1.179 173 F HN -0.189 nan 8.300 nan 0.000 0.443 174 K N 3.749 123.693 120.400 -0.760 0.000 2.378 174 K HA 0.679 4.999 4.320 -0.000 0.000 0.252 174 K C -1.294 174.769 176.600 -0.894 0.000 0.931 174 K CA -0.832 55.093 56.287 -0.603 0.000 0.794 174 K CB 2.183 34.499 32.500 -0.306 0.000 1.181 174 K HN 0.683 nan 8.250 nan 0.000 0.425 175 S N 1.363 116.715 115.700 -0.580 0.000 2.569 175 S HA 0.506 4.976 4.470 -0.000 0.000 0.280 175 S C -0.914 173.465 174.600 -0.369 0.000 1.111 175 S CA -1.123 56.792 58.200 -0.475 0.000 0.887 175 S CB 1.331 64.368 63.200 -0.271 0.000 1.095 175 S HN 0.445 nan 8.310 nan 0.000 0.476 176 N N 1.280 119.644 118.700 -0.559 0.000 2.487 176 N HA 0.725 5.465 4.740 -0.000 0.000 0.292 176 N C -0.716 174.352 175.510 -0.737 0.000 1.108 176 N CA -0.296 52.318 53.050 -0.728 0.000 0.956 176 N CB 1.820 39.556 38.487 -1.253 0.000 1.176 176 N HN 0.932 nan 8.380 nan 0.000 0.484 177 S N -0.889 114.612 115.700 -0.330 0.000 2.547 177 S HA 0.855 5.325 4.470 -0.000 0.000 0.270 177 S C -1.471 173.267 174.600 0.229 0.000 1.150 177 S CA -0.970 57.224 58.200 -0.010 0.000 0.850 177 S CB 1.798 65.017 63.200 0.032 0.000 1.118 177 S HN 0.670 nan 8.310 nan 0.000 0.461 178 A N 1.100 124.124 122.820 0.339 0.000 2.486 178 A HA 0.822 5.142 4.320 -0.000 0.000 0.300 178 A C -1.206 176.686 177.584 0.512 0.000 1.048 178 A CA -0.813 51.473 52.037 0.414 0.000 0.696 178 A CB 1.725 21.012 19.000 0.479 0.000 1.278 178 A HN 1.216 nan 8.150 nan 0.000 0.405 179 V N 0.965 121.192 119.914 0.521 0.000 2.459 179 V HA 0.790 4.910 4.120 -0.000 0.000 0.295 179 V C 0.347 176.824 176.094 0.638 0.000 1.029 179 V CA -0.116 62.530 62.300 0.576 0.000 0.874 179 V CB 1.431 33.520 31.823 0.443 0.000 0.985 179 V HN 1.410 nan 8.190 nan 0.000 0.438 180 A N 4.698 127.885 122.820 0.611 0.000 2.386 180 A HA 0.990 5.310 4.320 -0.000 0.000 0.311 180 A C -1.313 176.582 177.584 0.519 0.000 1.068 180 A CA -0.606 51.635 52.037 0.340 0.000 0.743 180 A CB 1.386 20.299 19.000 -0.145 0.000 1.258 180 A HN 1.288 nan 8.150 nan 0.000 0.429 181 W N 0.659 121.919 121.300 -0.067 0.000 3.213 181 W HA 0.799 5.459 4.660 -0.000 0.000 0.318 181 W C -0.835 175.263 176.519 -0.701 0.000 1.248 181 W CA -0.543 56.604 57.345 -0.331 0.000 1.187 181 W CB 1.113 30.539 29.460 -0.056 0.000 1.403 181 W HN 0.973 nan 8.180 nan 0.000 0.556 182 S N -0.040 115.142 115.700 -0.863 0.000 2.552 182 S HA 0.242 4.712 4.470 -0.000 0.000 0.272 182 S C -0.445 174.021 174.600 -0.223 0.000 1.150 182 S CA -0.366 57.458 58.200 -0.628 0.000 0.849 182 S CB 0.972 63.611 63.200 -0.937 0.000 1.113 182 S HN 0.786 nan 8.310 nan 0.000 0.458 183 N N 1.660 120.333 118.700 -0.045 0.000 2.230 183 N HA 0.162 4.902 4.740 -0.000 0.000 0.202 183 N C 0.197 175.727 175.510 0.033 0.000 1.119 183 N CA -0.564 52.508 53.050 0.038 0.000 0.851 183 N CB 0.024 38.555 38.487 0.074 0.000 0.990 183 N HN 0.582 nan 8.380 nan 0.000 0.497 184 K N -0.223 120.179 120.400 0.004 0.000 2.168 184 K HA 0.286 4.606 4.320 -0.000 0.000 0.258 184 K C 0.136 176.784 176.600 0.080 0.000 1.010 184 K CA -0.485 55.818 56.287 0.027 0.000 0.929 184 K CB 1.054 33.551 32.500 -0.006 0.000 0.998 184 K HN -0.151 nan 8.250 nan 0.000 0.479 185 S N 1.011 116.746 115.700 0.059 0.000 2.406 185 S HA -0.096 4.374 4.470 -0.000 0.000 0.228 185 S C 0.745 175.386 174.600 0.068 0.000 1.020 185 S CA 1.193 59.430 58.200 0.061 0.000 0.965 185 S CB -0.221 63.000 63.200 0.034 0.000 0.798 185 S HN 0.653 nan 8.310 nan 0.000 0.488 186 D N 0.583 121.020 120.400 0.062 0.000 2.371 186 D HA 0.046 4.686 4.640 -0.000 0.000 0.221 186 D C 0.170 176.512 176.300 0.069 0.000 0.986 186 D CA 0.114 54.139 54.000 0.042 0.000 0.899 186 D CB -0.299 40.512 40.800 0.018 0.000 0.902 186 D HN 0.378 nan 8.370 nan 0.000 0.530 187 F N 1.609 121.537 119.950 -0.036 0.000 2.462 187 F HA 0.346 4.873 4.527 -0.000 0.000 0.360 187 F C 0.211 176.002 175.800 -0.016 0.000 1.134 187 F CA -0.618 57.359 58.000 -0.038 0.000 1.148 187 F CB 0.209 39.192 39.000 -0.028 0.000 1.147 187 F HN -0.173 nan 8.300 nan 0.000 0.550 188 A N 4.782 127.296 122.820 -0.509 0.000 2.384 188 A HA 0.405 4.725 4.320 -0.000 0.000 0.312 188 A C 0.437 177.634 177.584 -0.646 0.000 1.113 188 A CA -0.696 51.064 52.037 -0.462 0.000 0.779 188 A CB 0.784 19.645 19.000 -0.232 0.000 1.307 188 A HN 0.919 nan 8.150 nan 0.000 0.436 189 c N 0.313 118.686 118.600 -0.379 0.000 2.448 189 c HA 0.121 4.691 4.570 -0.000 0.000 0.280 189 c C 2.890 176.949 174.090 -0.052 0.000 1.398 189 c CA 1.183 57.398 56.329 -0.190 0.000 1.774 189 c CB -1.429 41.090 42.510 0.015 0.000 1.888 189 c HN 0.894 nan 8.230 nan 0.000 0.519 190 A N 1.878 124.608 122.820 -0.151 0.000 2.067 190 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 190 A C 1.643 179.063 177.584 -0.273 0.000 1.158 190 A CA 1.683 53.550 52.037 -0.283 0.000 0.661 190 A CB -0.537 18.261 19.000 -0.336 0.000 0.801 190 A HN 0.887 nan 8.150 nan 0.000 0.452 191 N N -1.635 116.933 118.700 -0.220 0.000 2.197 191 N HA 0.327 5.066 4.740 -0.000 0.000 0.228 191 N C 1.276 176.681 175.510 -0.176 0.000 1.212 191 N CA 0.614 53.555 53.050 -0.182 0.000 0.883 191 N CB 0.425 38.812 38.487 -0.167 0.000 1.107 191 N HN 0.240 nan 8.380 nan 0.000 0.519 192 A N 1.093 123.774 122.820 -0.232 0.000 1.930 192 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 192 A C 0.846 178.152 177.584 -0.463 0.000 1.175 192 A CA 0.881 52.711 52.037 -0.344 0.000 0.627 192 A CB -0.583 18.129 19.000 -0.480 0.000 0.815 192 A HN 0.281 nan 8.150 nan 0.000 0.443 193 F N -0.249 119.649 119.950 -0.087 0.000 2.750 193 F HA 0.228 4.755 4.527 -0.000 0.000 0.297 193 F C 1.319 177.027 175.800 -0.154 0.000 1.138 193 F CA -0.520 57.392 58.000 -0.147 0.000 1.346 193 F CB -0.037 38.771 39.000 -0.321 0.000 0.965 193 F HN 0.062 nan 8.300 nan 0.000 0.514 194 N N 0.620 119.307 118.700 -0.022 0.000 2.223 194 N HA -0.195 4.545 4.740 -0.000 0.000 0.185 194 N C 1.512 176.998 175.510 -0.040 0.000 1.016 194 N CA 1.138 54.161 53.050 -0.046 0.000 0.863 194 N CB -0.304 38.139 38.487 -0.074 0.000 0.983 194 N HN 0.358 nan 8.380 nan 0.000 0.429 195 N N -0.780 117.897 118.700 -0.038 0.000 2.494 195 N HA 0.059 4.799 4.740 -0.000 0.000 0.182 195 N C -0.682 174.818 175.510 -0.017 0.000 1.076 195 N CA 0.153 53.184 53.050 -0.032 0.000 0.908 195 N CB 0.305 38.768 38.487 -0.039 0.000 0.967 195 N HN -0.006 nan 8.380 nan 0.000 0.449 196 S N 0.132 115.826 115.700 -0.010 0.000 2.565 196 S HA 0.378 4.848 4.470 -0.000 0.000 0.290 196 S C -0.099 174.470 174.600 -0.050 0.000 1.150 196 S CA -0.665 57.523 58.200 -0.019 0.000 1.058 196 S CB 1.626 64.821 63.200 -0.008 0.000 1.032 196 S HN 0.094 nan 8.310 nan 0.000 0.510 197 I N 3.873 124.417 120.570 -0.043 0.000 2.406 197 I HA 0.201 4.371 4.170 -0.000 0.000 0.293 197 I C 0.065 176.144 176.117 -0.063 0.000 1.101 197 I CA 0.000 61.275 61.300 -0.042 0.000 1.334 197 I CB -0.439 37.548 38.000 -0.022 0.000 1.421 197 I HN 0.513 nan 8.210 nan 0.000 0.513 198 I N 5.058 125.579 120.570 -0.082 0.000 2.525 198 I HA 0.649 4.819 4.170 -0.000 0.000 0.301 198 I C -2.394 173.714 176.117 -0.015 0.000 0.992 198 I CA -2.553 58.686 61.300 -0.102 0.000 1.162 198 I CB 0.688 38.521 38.000 -0.279 0.000 1.332 198 I HN 0.212 nan 8.210 nan 0.000 0.458 199 P HA -0.004 nan 4.420 nan 0.000 0.265 199 P C 0.893 178.222 177.300 0.049 0.000 1.187 199 P CA 0.010 63.139 63.100 0.048 0.000 0.766 199 P CB 0.608 32.354 31.700 0.078 0.000 0.820 200 E N -0.127 120.101 120.200 0.046 0.000 2.085 200 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 200 E C 1.097 177.743 176.600 0.075 0.000 0.994 200 E CA 1.766 58.199 56.400 0.054 0.000 0.801 200 E CB -1.983 27.741 29.700 0.040 0.000 0.743 200 E HN 0.687 nan 8.360 nan 0.000 0.453 201 D N 0.770 121.210 120.400 0.067 0.000 3.134 201 D HA 0.279 4.918 4.640 -0.000 0.000 0.248 201 D C 0.060 176.404 176.300 0.073 0.000 1.273 201 D CA 0.266 54.312 54.000 0.077 0.000 0.904 201 D CB -0.475 40.361 40.800 0.061 0.000 1.089 201 D HN 0.349 nan 8.370 nan 0.000 0.478 202 T N 0.582 115.168 114.554 0.053 0.000 2.794 202 T HA 0.321 4.671 4.350 -0.000 0.000 0.296 202 T C -0.170 174.424 174.700 -0.177 0.000 0.949 202 T CA -0.369 61.679 62.100 -0.087 0.000 1.101 202 T CB 0.368 69.102 68.868 -0.224 0.000 0.905 202 T HN 0.387 nan 8.240 nan 0.000 0.516 203 F N 5.117 124.873 119.950 -0.324 0.000 2.466 203 F HA 0.420 4.947 4.527 -0.000 0.000 0.363 203 F C -1.006 174.520 175.800 -0.456 0.000 1.109 203 F CA -1.649 56.199 58.000 -0.253 0.000 1.161 203 F CB -0.323 38.593 39.000 -0.140 0.000 1.117 203 F HN 0.435 nan 8.300 nan 0.000 0.539 204 F N 7.849 127.471 119.950 -0.547 0.000 2.308 204 F HA 0.387 4.914 4.527 -0.000 0.000 0.370 204 F C -1.882 173.469 175.800 -0.747 0.000 1.100 204 F CA -2.024 55.638 58.000 -0.563 0.000 1.108 204 F CB 0.342 39.179 39.000 -0.272 0.000 1.293 204 F HN 0.377 nan 8.300 nan 0.000 0.478 205 P HA 0.394 nan 4.420 nan 0.000 0.282 205 P C -0.728 176.506 177.300 -0.111 0.000 1.249 205 P CA -0.330 62.513 63.100 -0.429 0.000 0.806 205 P CB 1.852 33.404 31.700 -0.246 0.000 0.984 206 S N 0.000 115.681 115.700 -0.032 0.000 2.498 206 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 206 S CA 0.000 58.200 58.200 0.000 0.000 1.107 206 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517