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 2wro_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.860 176.300 -0.733 0.000 1.140 1 M CA 0.000 55.178 55.300 -0.203 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 K N 1.159 121.110 120.400 -0.749 0.000 2.441 2 K HA 0.071 4.391 4.320 -0.000 0.000 0.256 2 K C 0.853 177.051 176.600 -0.670 0.000 1.051 2 K CA 1.348 57.109 56.287 -0.876 0.000 1.154 2 K CB 0.248 32.518 32.500 -0.383 0.000 0.768 2 K HN 0.877 nan 8.250 nan 0.000 0.482 3 G N 2.309 110.668 108.800 -0.735 0.000 3.195 3 G HA2 0.828 4.788 3.960 -0.000 0.000 0.217 3 G HA3 0.828 4.788 3.960 -0.000 0.000 0.217 3 G C -0.673 174.226 174.900 -0.002 0.000 1.166 3 G CA -0.250 44.736 45.100 -0.191 0.000 0.812 3 G HN 0.657 nan 8.290 nan 0.000 0.617 4 I N -2.383 118.240 120.570 0.087 0.000 1.571 4 I HA 0.183 4.353 4.170 -0.000 0.000 0.312 4 I C -2.016 174.181 176.117 0.134 0.000 3.170 4 I CA -0.802 60.564 61.300 0.110 0.000 1.046 4 I CB 0.254 38.354 38.000 0.166 0.000 2.541 4 I HN 0.542 nan 8.210 nan 0.000 0.694 5 L N 1.956 123.265 121.223 0.144 0.000 2.350 5 L HA 0.971 5.311 4.340 -0.000 0.000 0.260 5 L C 0.008 177.102 176.870 0.373 0.000 1.015 5 L CA -0.179 54.804 54.840 0.238 0.000 0.821 5 L CB 1.792 44.035 42.059 0.306 0.000 1.370 5 L HN 0.825 nan 8.230 nan 0.000 0.416 6 G N -0.061 108.928 108.800 0.316 0.000 2.682 6 G HA2 0.551 4.511 3.960 -0.000 0.000 0.303 6 G HA3 0.551 4.511 3.960 -0.000 0.000 0.303 6 G C -2.095 172.841 174.900 0.060 0.000 1.341 6 G CA -0.485 44.788 45.100 0.289 0.000 0.784 6 G HN 0.383 nan 8.290 nan 0.000 0.497 7 V N 0.398 120.316 119.914 0.005 0.000 2.462 7 V HA 0.568 4.688 4.120 -0.000 0.000 0.288 7 V C -0.080 175.993 176.094 -0.035 0.000 1.020 7 V CA -0.934 61.325 62.300 -0.069 0.000 0.857 7 V CB 1.159 32.883 31.823 -0.165 0.000 1.013 7 V HN 0.787 nan 8.190 nan 0.000 0.431 8 K N 4.616 124.997 120.400 -0.033 0.000 2.402 8 K HA 0.073 4.393 4.320 -0.000 0.000 0.279 8 K C 0.506 177.087 176.600 -0.032 0.000 1.082 8 K CA 0.571 56.840 56.287 -0.029 0.000 1.080 8 K CB 1.113 33.593 32.500 -0.033 0.000 0.899 8 K HN 0.715 nan 8.250 nan 0.000 0.469 9 V N 3.795 123.694 119.914 -0.025 0.000 3.649 9 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 9 V C 0.471 176.551 176.094 -0.024 0.000 1.281 9 V CA 1.219 63.505 62.300 -0.024 0.000 1.143 9 V CB -0.839 30.975 31.823 -0.016 0.000 0.892 9 V HN 1.147 nan 8.190 nan 0.000 0.441 10 G N 0.686 109.470 108.800 -0.027 0.000 2.409 10 G HA2 0.004 3.964 3.960 -0.000 0.000 0.421 10 G HA3 0.004 3.964 3.960 -0.000 0.000 0.421 10 G C -0.744 174.138 174.900 -0.030 0.000 1.259 10 G CA -0.217 44.866 45.100 -0.028 0.000 1.011 10 G HN 1.069 nan 8.290 nan 0.000 0.497 11 M N -1.588 117.993 119.600 -0.032 0.000 2.569 11 M HA 0.875 5.355 4.480 -0.000 0.000 0.279 11 M C -0.509 175.767 176.300 -0.041 0.000 1.253 11 M CA -0.415 54.862 55.300 -0.037 0.000 0.867 11 M CB 1.963 34.539 32.600 -0.040 0.000 1.727 11 M HN 1.559 nan 8.290 nan 0.000 0.467 12 T N -0.183 114.341 114.554 -0.051 0.000 2.671 12 T HA 0.701 5.050 4.350 -0.000 0.000 0.300 12 T C -1.873 172.774 174.700 -0.089 0.000 1.238 12 T CA -0.881 61.180 62.100 -0.064 0.000 1.020 12 T CB 2.066 70.900 68.868 -0.058 0.000 1.503 12 T HN 1.032 nan 8.240 nan 0.000 0.497 13 R N 1.239 121.662 120.500 -0.130 0.000 2.832 13 R HA 0.873 5.213 4.340 -0.000 0.000 0.271 13 R C -0.503 175.644 176.300 -0.255 0.000 0.996 13 R CA -0.982 55.006 56.100 -0.187 0.000 0.977 13 R CB 1.316 31.480 30.300 -0.227 0.000 1.168 13 R HN 0.776 nan 8.270 nan 0.000 0.482 14 I N -1.961 118.452 120.570 -0.262 0.000 2.730 14 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 14 I C -1.289 174.669 176.117 -0.266 0.000 1.089 14 I CA -1.360 59.795 61.300 -0.242 0.000 1.041 14 I CB 2.088 40.037 38.000 -0.086 0.000 1.235 14 I HN 0.471 nan 8.210 nan 0.000 0.423 15 F N 4.803 124.753 119.950 -0.000 0.000 2.619 15 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 15 F C 0.955 176.756 175.800 0.001 0.000 1.259 15 F CA -0.406 57.594 58.000 0.000 0.000 1.204 15 F CB -0.093 38.908 39.000 0.001 0.000 1.556 15 F HN 0.465 nan 8.300 nan 0.000 0.650 16 R N 0.396 120.972 120.500 0.127 0.000 2.490 16 R HA 0.340 4.680 4.340 -0.000 0.000 0.280 16 R C 0.344 176.698 176.300 0.089 0.000 1.077 16 R CA -0.546 55.603 56.100 0.082 0.000 1.065 16 R CB 0.661 30.985 30.300 0.040 0.000 1.003 16 R HN 0.511 nan 8.270 nan 0.000 0.470 17 D N 0.407 120.846 120.400 0.065 0.000 3.996 17 D HA -0.317 4.322 4.640 -0.000 0.000 0.140 17 D C 0.091 176.425 176.300 0.058 0.000 0.829 17 D CA 2.335 56.365 54.000 0.050 0.000 1.111 17 D CB -1.001 39.824 40.800 0.042 0.000 0.516 17 D HN 0.771 nan 8.370 nan 0.000 0.517 18 D N -1.014 119.419 120.400 0.057 0.000 2.473 18 D HA 0.151 4.791 4.640 -0.000 0.000 0.242 18 D C 1.373 177.726 176.300 0.089 0.000 1.106 18 D CA 0.874 54.901 54.000 0.045 0.000 0.854 18 D CB 0.291 41.102 40.800 0.017 0.000 1.192 18 D HN 0.495 nan 8.370 nan 0.000 0.503 19 R N 0.776 121.341 120.500 0.108 0.000 1.485 19 R HA 0.622 4.962 4.340 -0.000 0.000 0.072 19 R C -0.219 176.239 176.300 0.262 0.000 0.482 19 R CA -0.128 56.054 56.100 0.137 0.000 2.045 19 R CB -0.120 30.228 30.300 0.080 0.000 0.531 19 R HN -0.107 nan 8.270 nan 0.000 0.758 20 A N -0.746 122.163 122.820 0.147 0.000 2.572 20 A HA 0.461 4.781 4.320 -0.000 0.000 0.303 20 A C -1.239 176.306 177.584 -0.064 0.000 1.059 20 A CA -0.354 51.696 52.037 0.021 0.000 0.788 20 A CB 1.202 20.203 19.000 0.001 0.000 1.282 20 A HN 0.967 nan 8.150 nan 0.000 0.397 21 V N -0.376 119.464 119.914 -0.122 0.000 2.925 21 V HA 0.969 5.089 4.120 -0.000 0.000 0.311 21 V C -3.035 172.989 176.094 -0.117 0.000 1.104 21 V CA -2.329 59.916 62.300 -0.091 0.000 0.954 21 V CB 2.344 34.136 31.823 -0.051 0.000 1.022 21 V HN 0.753 nan 8.190 nan 0.000 0.427 22 P HA 0.488 nan 4.420 nan 0.000 0.285 22 P C -0.657 176.602 177.300 -0.069 0.000 1.259 22 P CA -0.089 62.961 63.100 -0.084 0.000 0.794 22 P CB 1.656 33.317 31.700 -0.064 0.000 0.940 23 V N -0.152 119.721 119.914 -0.068 0.000 3.114 23 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 23 V C -0.569 175.495 176.094 -0.050 0.000 1.168 23 V CA -0.723 61.543 62.300 -0.057 0.000 1.015 23 V CB 1.870 33.660 31.823 -0.055 0.000 1.050 23 V HN 0.408 nan 8.190 nan 0.000 0.433 24 T N 2.182 116.708 114.554 -0.047 0.000 2.779 24 T HA 0.627 4.976 4.350 -0.000 0.000 0.280 24 T C -0.243 174.435 174.700 -0.036 0.000 0.987 24 T CA -0.314 61.761 62.100 -0.042 0.000 0.966 24 T CB 1.374 70.215 68.868 -0.044 0.000 0.933 24 T HN 0.762 nan 8.240 nan 0.000 0.442 25 V N 5.078 124.975 119.914 -0.028 0.000 2.649 25 V HA 0.471 4.591 4.120 -0.000 0.000 0.292 25 V C 0.124 176.211 176.094 -0.011 0.000 1.055 25 V CA -0.446 61.844 62.300 -0.017 0.000 1.023 25 V CB 0.823 32.639 31.823 -0.011 0.000 0.992 25 V HN 0.778 nan 8.190 nan 0.000 0.480 26 I N 4.787 125.359 120.570 0.003 0.000 2.540 26 I HA 0.219 4.389 4.170 -0.000 0.000 0.280 26 I C -0.532 175.620 176.117 0.057 0.000 1.083 26 I CA -0.552 60.759 61.300 0.018 0.000 1.080 26 I CB 1.762 39.766 38.000 0.006 0.000 1.205 26 I HN 0.481 nan 8.210 nan 0.000 0.459 27 L N 6.454 127.717 121.223 0.066 0.000 2.652 27 L HA 0.208 4.547 4.340 -0.000 0.000 0.284 27 L C 1.108 178.112 176.870 0.223 0.000 1.204 27 L CA 0.485 55.394 54.840 0.115 0.000 1.105 27 L CB 0.352 42.466 42.059 0.091 0.000 1.393 27 L HN 0.720 nan 8.230 nan 0.000 0.452 28 A N 4.710 127.650 122.820 0.200 0.000 3.019 28 A HA 0.472 4.792 4.320 -0.000 0.000 0.262 28 A C 1.174 178.845 177.584 0.146 0.000 1.509 28 A CA 0.070 52.248 52.037 0.235 0.000 1.159 28 A CB -1.256 17.845 19.000 0.168 0.000 1.042 28 A HN 0.790 nan 8.150 nan 0.000 0.641 29 G N 0.898 109.891 108.800 0.323 0.000 2.945 29 G HA2 0.250 4.209 3.960 -0.000 0.000 0.248 29 G HA3 0.250 4.209 3.960 -0.000 0.000 0.248 29 G C -2.367 172.255 174.900 -0.463 0.000 1.250 29 G CA -0.632 44.525 45.100 0.094 0.000 0.886 29 G HN 0.364 nan 8.290 nan 0.000 0.609 30 P HA 0.032 nan 4.420 nan 0.000 0.265 30 P C -0.217 176.764 177.300 -0.532 0.000 1.167 30 P CA 0.425 63.329 63.100 -0.326 0.000 0.760 30 P CB 0.250 31.848 31.700 -0.170 0.000 0.783 31 C N 5.192 124.298 119.300 -0.324 0.000 3.002 31 C HA 0.277 4.736 4.460 -0.000 0.000 0.248 31 C C -2.409 172.501 174.990 -0.134 0.000 1.153 31 C CA -2.019 56.840 59.018 -0.265 0.000 1.502 31 C CB 0.158 27.777 27.740 -0.203 0.000 1.805 31 C HN 0.475 nan 8.230 nan 0.000 0.450 32 P HA -0.069 nan 4.420 nan 0.000 0.258 32 P C 0.364 177.628 177.300 -0.059 0.000 1.172 32 P CA 0.668 63.713 63.100 -0.091 0.000 0.762 32 P CB 0.530 32.189 31.700 -0.068 0.000 0.764 33 V N 6.333 126.198 119.914 -0.082 0.000 2.324 33 V HA -0.002 4.118 4.120 -0.000 0.000 0.244 33 V C 0.965 177.081 176.094 0.036 0.000 1.144 33 V CA 0.397 62.685 62.300 -0.020 0.000 1.158 33 V CB -0.278 31.524 31.823 -0.036 0.000 1.254 33 V HN 0.352 nan 8.190 nan 0.000 0.492 34 V N 6.349 126.315 119.914 0.086 0.000 3.544 34 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 34 V C 0.347 176.588 176.094 0.245 0.000 1.256 34 V CA 1.244 63.640 62.300 0.159 0.000 1.232 34 V CB -1.088 30.796 31.823 0.103 0.000 1.065 34 V HN 1.095 nan 8.190 nan 0.000 0.423 35 Q N -0.440 119.530 119.800 0.283 0.000 3.090 35 Q HA 0.361 4.701 4.340 -0.000 0.000 0.318 35 Q C -1.415 174.650 176.000 0.108 0.000 0.870 35 Q CA -0.657 55.263 55.803 0.196 0.000 0.872 35 Q CB 0.738 29.546 28.738 0.118 0.000 1.578 35 Q HN 0.426 nan 8.270 nan 0.000 0.536 36 R N -0.304 120.209 120.500 0.022 0.000 2.747 36 R HA 0.652 4.992 4.340 -0.000 0.000 0.272 36 R C -1.517 174.730 176.300 -0.088 0.000 1.032 36 R CA -0.881 55.195 56.100 -0.040 0.000 0.896 36 R CB 1.382 31.644 30.300 -0.065 0.000 1.253 36 R HN 0.416 nan 8.270 nan 0.000 0.461 37 R N 0.575 120.974 120.500 -0.169 0.000 2.984 37 R HA 0.235 4.574 4.340 -0.000 0.000 0.252 37 R C -1.088 175.047 176.300 -0.275 0.000 1.842 37 R CA -0.492 55.461 56.100 -0.244 0.000 1.389 37 R CB 1.566 31.619 30.300 -0.412 0.000 1.454 37 R HN 0.671 nan 8.270 nan 0.000 0.578 38 T N 4.402 118.857 114.554 -0.166 0.000 2.867 38 T HA -0.030 4.320 4.350 -0.000 0.000 0.290 38 T C -0.902 173.718 174.700 -0.134 0.000 1.025 38 T CA -0.184 61.838 62.100 -0.130 0.000 1.146 38 T CB 0.596 69.412 68.868 -0.087 0.000 1.024 38 T HN 0.275 nan 8.240 nan 0.000 0.519 39 P HA -0.095 nan 4.420 nan 0.000 0.220 39 P C 0.862 178.144 177.300 -0.029 0.000 1.148 39 P CA 1.169 64.231 63.100 -0.063 0.000 0.803 39 P CB 0.292 31.973 31.700 -0.032 0.000 0.782 40 E N 0.352 120.530 120.200 -0.035 0.000 2.358 40 E HA -0.084 4.265 4.350 -0.000 0.000 0.195 40 E C 1.672 178.259 176.600 -0.021 0.000 1.010 40 E CA 0.645 57.032 56.400 -0.021 0.000 0.856 40 E CB -0.110 29.576 29.700 -0.024 0.000 0.795 40 E HN 0.495 nan 8.360 nan 0.000 0.504 41 K N -0.624 119.756 120.400 -0.033 0.000 2.447 41 K HA 0.166 4.486 4.320 -0.000 0.000 0.205 41 K C 0.372 176.963 176.600 -0.015 0.000 1.059 41 K CA 0.037 56.309 56.287 -0.025 0.000 1.065 41 K CB 0.928 33.407 32.500 -0.035 0.000 0.885 41 K HN -0.149 nan 8.250 nan 0.000 0.545 42 D N -0.390 120.002 120.400 -0.013 0.000 2.769 42 D HA 0.130 4.770 4.640 -0.000 0.000 0.155 42 D C 0.751 177.117 176.300 0.109 0.000 1.479 42 D CA 1.204 55.227 54.000 0.037 0.000 1.511 42 D CB 1.400 42.168 40.800 -0.053 0.000 1.634 42 D HN 0.242 nan 8.370 nan 0.000 0.282 43 G N 0.143 109.001 108.800 0.097 0.000 2.559 43 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.202 43 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.202 43 G C 0.263 175.311 174.900 0.247 0.000 0.992 43 G CA 0.618 45.811 45.100 0.156 0.000 0.764 43 G HN 0.386 nan 8.290 nan 0.000 0.525 44 Y N -2.135 118.172 120.300 0.012 0.000 3.042 44 Y HA 0.485 5.035 4.550 -0.000 0.000 0.230 44 Y C 0.492 176.405 175.900 0.022 0.000 1.107 44 Y CA 0.574 58.685 58.100 0.018 0.000 1.346 44 Y CB 0.024 38.496 38.460 0.021 0.000 1.421 44 Y HN 0.716 nan 8.280 nan 0.000 0.438 45 T N 1.223 115.323 114.554 -0.757 0.000 0.643 45 T HA 0.368 4.718 4.350 -0.000 0.000 0.764 45 T C -0.756 173.829 174.700 -0.192 0.000 0.990 45 T CA 0.505 62.341 62.100 -0.440 0.000 4.027 45 T CB -1.481 67.292 68.868 -0.159 0.000 2.276 45 T HN 1.568 nan 8.240 nan 0.000 0.395 46 A N 3.544 126.267 122.820 -0.161 0.000 2.512 46 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 46 A C -0.318 177.315 177.584 0.083 0.000 1.041 46 A CA -0.674 51.421 52.037 0.096 0.000 0.911 46 A CB 1.140 20.335 19.000 0.326 0.000 1.407 46 A HN 1.116 nan 8.150 nan 0.000 0.398 47 V N 3.170 123.143 119.914 0.100 0.000 2.458 47 V HA 0.037 4.157 4.120 -0.000 0.000 0.287 47 V C 0.882 177.061 176.094 0.142 0.000 1.009 47 V CA 0.656 63.005 62.300 0.082 0.000 1.091 47 V CB 0.657 32.487 31.823 0.012 0.000 0.960 47 V HN 0.884 nan 8.190 nan 0.000 0.476 48 Q N 5.195 125.063 119.800 0.114 0.000 2.294 48 Q HA 0.385 4.725 4.340 -0.000 0.000 0.257 48 Q C -1.112 174.953 176.000 0.108 0.000 0.955 48 Q CA -0.554 55.320 55.803 0.118 0.000 0.936 48 Q CB 0.848 29.649 28.738 0.105 0.000 1.188 48 Q HN 0.566 nan 8.270 nan 0.000 0.420 49 L N 2.787 124.074 121.223 0.107 0.000 2.331 49 L HA 0.722 5.062 4.340 -0.000 0.000 0.275 49 L C 0.456 177.375 176.870 0.081 0.000 1.022 49 L CA -0.342 54.547 54.840 0.082 0.000 0.812 49 L CB 1.513 43.621 42.059 0.082 0.000 1.257 49 L HN 0.812 nan 8.230 nan 0.000 0.435 50 G N 0.215 109.050 108.800 0.059 0.000 2.600 50 G HA2 0.600 4.559 3.960 -0.000 0.000 0.303 50 G HA3 0.600 4.559 3.960 -0.000 0.000 0.303 50 G C -1.234 173.738 174.900 0.120 0.000 1.253 50 G CA -0.085 45.072 45.100 0.094 0.000 0.974 50 G HN 0.389 nan 8.290 nan 0.000 0.483 51 F N -0.342 119.624 119.950 0.027 0.000 2.203 51 F HA 0.525 5.052 4.527 -0.000 0.000 0.195 51 F C 0.334 176.144 175.800 0.016 0.000 1.352 51 F CA -1.008 57.006 58.000 0.023 0.000 1.210 51 F CB -0.249 38.766 39.000 0.024 0.000 1.950 51 F HN 0.346 nan 8.300 nan 0.000 0.133 52 L N 4.506 126.044 121.223 0.526 0.000 3.435 52 L HA -0.148 4.192 4.340 -0.000 0.000 0.345 52 L C -1.972 175.003 176.870 0.175 0.000 0.884 52 L CA -0.305 54.653 54.840 0.196 0.000 0.973 52 L CB -1.301 40.742 42.059 -0.028 0.000 1.572 52 L HN 0.226 nan 8.230 nan 0.000 0.530 53 P HA -0.249 nan 4.420 nan 0.000 0.228 53 P C -0.123 177.219 177.300 0.069 0.000 0.821 53 P CA 1.795 64.962 63.100 0.112 0.000 1.093 53 P CB -0.179 31.581 31.700 0.100 0.000 0.688 54 Q N 0.523 120.353 119.800 0.051 0.000 2.593 54 Q HA -0.098 4.242 4.340 -0.000 0.000 0.285 54 Q C -0.185 175.833 176.000 0.029 0.000 1.185 54 Q CA 0.620 56.443 55.803 0.034 0.000 1.012 54 Q CB -0.329 28.424 28.738 0.025 0.000 1.322 54 Q HN 0.345 nan 8.270 nan 0.000 0.500 55 N N 0.632 119.346 118.700 0.022 0.000 4.460 55 N HA 0.058 4.798 4.740 -0.000 0.000 0.170 55 N C -2.561 172.958 175.510 0.016 0.000 1.275 55 N CA -0.691 52.370 53.050 0.019 0.000 0.913 55 N CB 0.874 39.375 38.487 0.023 0.000 1.679 55 N HN 0.365 nan 8.380 nan 0.000 0.864 56 P HA -0.168 nan 4.420 nan 0.000 0.216 56 P C -0.268 177.039 177.300 0.011 0.000 1.151 56 P CA 1.626 64.732 63.100 0.010 0.000 0.953 56 P CB 0.231 31.936 31.700 0.008 0.000 0.789 57 K N -3.232 117.174 120.400 0.011 0.000 2.643 57 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 57 K C -0.406 176.201 176.600 0.011 0.000 1.626 57 K CA 0.128 56.422 56.287 0.012 0.000 0.702 57 K CB -0.749 31.758 32.500 0.011 0.000 1.341 57 K HN -0.122 nan 8.250 nan 0.000 0.411 58 R N -0.340 120.167 120.500 0.012 0.000 2.472 58 R HA 0.221 4.561 4.340 -0.000 0.000 0.279 58 R C 1.409 177.716 176.300 0.012 0.000 0.953 58 R CA 0.117 56.223 56.100 0.010 0.000 1.088 58 R CB 0.583 30.888 30.300 0.009 0.000 1.197 58 R HN 0.128 nan 8.270 nan 0.000 0.536 59 V N 1.691 121.613 119.914 0.015 0.000 2.548 59 V HA -0.215 3.904 4.120 -0.000 0.000 0.249 59 V C 0.342 176.445 176.094 0.016 0.000 1.055 59 V CA 1.836 64.146 62.300 0.017 0.000 1.065 59 V CB -0.680 31.156 31.823 0.021 0.000 0.681 59 V HN 0.758 nan 8.190 nan 0.000 0.462 60 N N 0.509 119.218 118.700 0.015 0.000 1.210 60 N HA -0.442 4.298 4.740 -0.000 0.000 0.097 60 N C 1.161 176.680 175.510 0.014 0.000 0.753 60 N CA 2.316 55.374 53.050 0.013 0.000 0.824 60 N CB -1.338 37.155 38.487 0.011 0.000 0.952 60 N HN 0.541 nan 8.380 nan 0.000 0.704 61 R N 0.384 120.891 120.500 0.012 0.000 2.327 61 R HA -0.229 4.111 4.340 -0.000 0.000 0.239 61 R C -1.007 175.300 176.300 0.013 0.000 1.085 61 R CA 2.926 59.033 56.100 0.012 0.000 0.890 61 R CB -2.074 28.232 30.300 0.009 0.000 0.983 61 R HN 0.827 nan 8.270 nan 0.000 0.419 62 P HA -0.006 nan 4.420 nan 0.000 0.246 62 P C 0.746 178.058 177.300 0.020 0.000 1.686 62 P CA 0.330 63.437 63.100 0.011 0.000 0.867 62 P CB -0.089 31.615 31.700 0.006 0.000 1.733 63 L N 0.256 121.494 121.223 0.024 0.000 2.189 63 L HA -0.142 4.197 4.340 -0.000 0.000 0.214 63 L C 1.113 178.009 176.870 0.043 0.000 1.097 63 L CA 1.032 55.891 54.840 0.031 0.000 0.764 63 L CB -0.519 41.558 42.059 0.030 0.000 0.900 63 L HN 0.152 nan 8.230 nan 0.000 0.436 64 K N 0.337 120.764 120.400 0.045 0.000 5.169 64 K HA -0.230 4.089 4.320 -0.000 0.000 0.333 64 K C 0.885 177.550 176.600 0.108 0.000 0.752 64 K CA 0.228 56.555 56.287 0.066 0.000 0.945 64 K CB -0.846 31.672 32.500 0.029 0.000 1.981 64 K HN 0.531 nan 8.250 nan 0.000 0.368 65 G N 2.096 110.965 108.800 0.114 0.000 2.421 65 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 65 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 65 G C 0.862 175.867 174.900 0.176 0.000 1.143 65 G CA 1.126 46.293 45.100 0.111 0.000 0.784 65 G HN 0.937 nan 8.290 nan 0.000 0.541 66 H N -0.543 118.565 119.070 0.064 0.000 1.452 66 H HA -0.272 4.284 4.556 -0.000 0.000 0.090 66 H C 0.580 175.998 175.328 0.149 0.000 0.998 66 H CA 1.547 57.640 56.048 0.074 0.000 1.901 66 H CB -1.116 28.687 29.762 0.068 0.000 2.257 66 H HN 0.236 nan 8.280 nan 0.000 0.961 67 F N 0.011 120.005 119.950 0.074 0.000 2.496 67 F HA 0.204 4.731 4.527 -0.000 0.000 0.344 67 F C 1.740 177.541 175.800 0.002 0.000 1.155 67 F CA -0.286 57.710 58.000 -0.008 0.000 1.302 67 F CB 0.430 39.452 39.000 0.038 0.000 1.159 67 F HN 0.572 nan 8.300 nan 0.000 0.595 68 A N 3.923 126.913 122.820 0.284 0.000 1.873 68 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 68 A C 1.809 179.325 177.584 -0.113 0.000 1.193 68 A CA 1.941 53.979 52.037 0.003 0.000 0.629 68 A CB -0.600 18.369 19.000 -0.052 0.000 0.826 68 A HN 0.808 nan 8.150 nan 0.000 0.447 69 K N 0.487 120.701 120.400 -0.310 0.000 2.589 69 K HA 0.021 4.341 4.320 -0.000 0.000 0.195 69 K C 0.966 177.512 176.600 -0.090 0.000 1.042 69 K CA 0.619 56.770 56.287 -0.226 0.000 0.940 69 K CB -0.572 31.731 32.500 -0.329 0.000 0.776 69 K HN 0.449 nan 8.250 nan 0.000 0.487 70 A N 1.323 124.130 122.820 -0.021 0.000 2.863 70 A HA 0.119 4.438 4.320 -0.000 0.000 0.246 70 A C 0.928 178.520 177.584 0.013 0.000 1.772 70 A CA 0.218 52.272 52.037 0.029 0.000 1.456 70 A CB -1.005 18.042 19.000 0.079 0.000 0.930 70 A HN 0.269 nan 8.150 nan 0.000 0.630 71 G N 0.135 108.930 108.800 -0.009 0.000 3.102 71 G HA2 0.419 4.379 3.960 -0.000 0.000 0.264 71 G HA3 0.419 4.379 3.960 -0.000 0.000 0.264 71 G C 0.253 175.158 174.900 0.009 0.000 0.788 71 G CA 0.267 45.364 45.100 -0.006 0.000 2.029 71 G HN 1.177 nan 8.290 nan 0.000 0.608 72 V N -0.372 119.553 119.914 0.018 0.000 4.700 72 V HA -0.189 3.931 4.120 -0.000 0.000 0.388 72 V C 0.434 176.546 176.094 0.031 0.000 0.654 72 V CA -0.017 62.297 62.300 0.023 0.000 1.587 72 V CB -2.000 29.835 31.823 0.020 0.000 1.932 72 V HN 0.817 nan 8.190 nan 0.000 0.480 73 E N 5.361 125.582 120.200 0.035 0.000 2.829 73 E HA 0.055 4.405 4.350 -0.000 0.000 0.264 73 E C -1.299 175.329 176.600 0.045 0.000 0.922 73 E CA -0.110 56.315 56.400 0.042 0.000 0.960 73 E CB 0.345 30.069 29.700 0.040 0.000 0.918 73 E HN 0.637 nan 8.360 nan 0.000 0.497 74 P HA -0.038 nan 4.420 nan 0.000 0.272 74 P C 0.328 177.660 177.300 0.052 0.000 1.230 74 P CA -0.119 63.024 63.100 0.071 0.000 0.788 74 P CB 0.955 32.724 31.700 0.114 0.000 0.949 75 V N 1.516 121.454 119.914 0.041 0.000 2.719 75 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 75 V C 1.580 177.681 176.094 0.012 0.000 1.065 75 V CA 1.580 63.891 62.300 0.019 0.000 1.086 75 V CB -0.923 30.903 31.823 0.004 0.000 0.700 75 V HN 0.484 nan 8.190 nan 0.000 0.467 76 R N 0.252 120.763 120.500 0.018 0.000 3.301 76 R HA 0.447 4.787 4.340 -0.000 0.000 0.286 76 R C 0.449 176.785 176.300 0.061 0.000 1.386 76 R CA -0.271 55.833 56.100 0.006 0.000 1.607 76 R CB -0.694 29.563 30.300 -0.071 0.000 1.305 76 R HN 0.318 nan 8.270 nan 0.000 0.637 77 I N 0.139 120.741 120.570 0.054 0.000 3.178 77 I HA -0.397 3.773 4.170 -0.000 0.000 0.137 77 I C 0.094 176.266 176.117 0.091 0.000 1.293 77 I CA 1.182 62.520 61.300 0.064 0.000 0.585 77 I CB -0.456 37.571 38.000 0.045 0.000 1.645 77 I HN 0.206 nan 8.210 nan 0.000 0.993 78 L N -1.262 120.008 121.223 0.079 0.000 2.434 78 L HA 0.857 5.197 4.340 -0.000 0.000 0.260 78 L C -0.739 176.179 176.870 0.080 0.000 0.983 78 L CA -0.760 54.134 54.840 0.089 0.000 0.820 78 L CB 1.868 43.976 42.059 0.081 0.000 1.361 78 L HN 0.356 nan 8.230 nan 0.000 0.410 79 R N 0.290 120.844 120.500 0.090 0.000 2.771 79 R HA 0.617 4.957 4.340 -0.000 0.000 0.274 79 R C -0.233 176.127 176.300 0.100 0.000 0.987 79 R CA -0.714 55.437 56.100 0.085 0.000 0.908 79 R CB 1.767 32.112 30.300 0.077 0.000 1.213 79 R HN 0.859 nan 8.270 nan 0.000 0.468 80 E N 1.218 121.481 120.200 0.105 0.000 3.876 80 E HA 0.117 4.466 4.350 -0.000 0.000 0.398 80 E C 0.263 176.944 176.600 0.135 0.000 1.531 80 E CA -0.001 56.480 56.400 0.134 0.000 2.239 80 E CB 0.340 30.134 29.700 0.156 0.000 1.198 80 E HN 0.280 nan 8.360 nan 0.000 0.720 81 I N -0.454 120.210 120.570 0.158 0.000 3.911 81 I HA 0.042 4.212 4.170 -0.000 0.000 0.388 81 I C 0.035 176.242 176.117 0.150 0.000 1.051 81 I CA 0.064 61.444 61.300 0.134 0.000 1.133 81 I CB 0.115 38.215 38.000 0.167 0.000 2.780 81 I HN 0.461 nan 8.210 nan 0.000 0.838 82 R N 1.852 122.464 120.500 0.186 0.000 3.819 82 R HA -0.259 4.081 4.340 -0.000 0.000 0.488 82 R C -0.468 175.962 176.300 0.217 0.000 0.241 82 R CA 1.451 57.672 56.100 0.202 0.000 1.530 82 R CB -1.065 29.313 30.300 0.130 0.000 1.019 82 R HN 0.201 nan 8.270 nan 0.000 0.557 83 D N 0.299 120.810 120.400 0.184 0.000 2.923 83 D HA 0.270 4.910 4.640 -0.000 0.000 0.220 83 D C -0.180 176.287 176.300 0.278 0.000 1.099 83 D CA 2.287 56.391 54.000 0.174 0.000 0.807 83 D CB -0.309 40.568 40.800 0.128 0.000 1.155 83 D HN 0.421 nan 8.370 nan 0.000 0.524 84 F N 1.941 121.906 119.950 0.025 0.000 2.689 84 F HA 0.108 4.635 4.527 -0.000 0.000 0.313 84 F C -1.866 173.936 175.800 0.003 0.000 1.054 84 F CA -0.954 57.054 58.000 0.013 0.000 0.952 84 F CB 0.804 39.816 39.000 0.021 0.000 1.272 84 F HN 0.267 nan 8.300 nan 0.000 0.498 85 N N 6.502 124.810 118.700 -0.654 0.000 2.648 85 N HA 0.420 5.159 4.740 -0.000 0.000 0.272 85 N C -3.130 172.018 175.510 -0.603 0.000 1.118 85 N CA -0.786 51.933 53.050 -0.551 0.000 0.973 85 N CB 2.819 41.167 38.487 -0.232 0.000 1.565 85 N HN 0.513 nan 8.380 nan 0.000 0.542 86 P HA 0.387 nan 4.420 nan 0.000 0.344 86 P C -0.911 176.274 177.300 -0.191 0.000 1.282 86 P CA -0.297 62.578 63.100 -0.376 0.000 0.769 86 P CB 0.940 32.423 31.700 -0.362 0.000 1.561 87 E N -0.997 119.129 120.200 -0.124 0.000 2.289 87 E HA 0.340 4.690 4.350 -0.000 0.000 0.278 87 E C 0.876 177.446 176.600 -0.050 0.000 1.032 87 E CA -0.711 55.646 56.400 -0.071 0.000 0.854 87 E CB 0.026 29.692 29.700 -0.056 0.000 1.046 87 E HN 0.523 nan 8.360 nan 0.000 0.409 88 G N 3.201 112.004 108.800 0.004 0.000 3.307 88 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.200 88 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.200 88 G C -0.549 174.331 174.900 -0.034 0.000 1.148 88 G CA 0.688 45.842 45.100 0.089 0.000 1.387 88 G HN 0.686 nan 8.290 nan 0.000 0.527 89 D N -1.574 118.770 120.400 -0.093 0.000 2.859 89 D HA 0.355 4.994 4.640 -0.000 0.000 0.223 89 D C 0.086 176.310 176.300 -0.127 0.000 1.218 89 D CA -0.410 53.499 54.000 -0.152 0.000 0.850 89 D CB 0.949 41.682 40.800 -0.112 0.000 1.656 89 D HN -0.081 nan 8.370 nan 0.000 0.484 90 T N 1.112 115.578 114.554 -0.147 0.000 2.414 90 T HA -0.012 4.338 4.350 -0.000 0.000 0.189 90 T C 0.086 174.734 174.700 -0.086 0.000 1.023 90 T CA 0.358 62.388 62.100 -0.116 0.000 1.182 90 T CB -0.096 68.704 68.868 -0.114 0.000 0.980 90 T HN 0.172 nan 8.240 nan 0.000 0.432 91 V N 4.895 124.767 119.914 -0.070 0.000 2.472 91 V HA 0.553 4.673 4.120 -0.000 0.000 0.290 91 V C 0.981 177.035 176.094 -0.066 0.000 1.037 91 V CA -0.397 61.876 62.300 -0.045 0.000 0.908 91 V CB 1.841 33.675 31.823 0.018 0.000 0.985 91 V HN 1.204 nan 8.190 nan 0.000 0.454 92 T N 1.891 116.409 114.554 -0.061 0.000 2.664 92 T HA 0.366 4.716 4.350 -0.000 0.000 0.232 92 T C 0.884 175.561 174.700 -0.039 0.000 0.958 92 T CA -0.008 62.056 62.100 -0.060 0.000 1.095 92 T CB 0.868 69.708 68.868 -0.047 0.000 1.938 92 T HN 0.121 nan 8.240 nan 0.000 0.536 93 V N 0.906 120.817 119.914 -0.005 0.000 3.307 93 V HA 0.120 4.240 4.120 -0.000 0.000 0.253 93 V C 2.401 178.510 176.094 0.025 0.000 1.149 93 V CA 0.763 63.096 62.300 0.055 0.000 1.112 93 V CB -0.887 30.987 31.823 0.085 0.000 0.777 93 V HN 0.637 nan 8.190 nan 0.000 0.464 94 E N 1.171 121.365 120.200 -0.011 0.000 2.333 94 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 94 E C 1.972 178.534 176.600 -0.062 0.000 1.010 94 E CA 1.049 57.439 56.400 -0.017 0.000 0.841 94 E CB -0.364 29.323 29.700 -0.021 0.000 0.757 94 E HN 0.544 nan 8.360 nan 0.000 0.508 95 I N -0.688 119.782 120.570 -0.167 0.000 2.286 95 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 95 I C 0.498 176.396 176.117 -0.365 0.000 1.115 95 I CA 0.880 61.980 61.300 -0.334 0.000 1.392 95 I CB -1.165 36.469 38.000 -0.610 0.000 1.065 95 I HN -0.090 nan 8.210 nan 0.000 0.418 96 F N 2.910 122.862 119.950 0.004 0.000 2.385 96 F HA 0.471 4.998 4.527 -0.000 0.000 0.360 96 F C 0.753 176.554 175.800 0.002 0.000 1.122 96 F CA -0.727 57.272 58.000 -0.002 0.000 1.090 96 F CB 0.722 39.718 39.000 -0.008 0.000 1.150 96 F HN -0.163 nan 8.300 nan 0.000 0.472 97 K N 4.055 124.567 120.400 0.187 0.000 2.156 97 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 97 K C -2.638 174.017 176.600 0.092 0.000 0.950 97 K CA -1.994 54.357 56.287 0.108 0.000 0.849 97 K CB 1.450 33.991 32.500 0.068 0.000 1.100 97 K HN 0.177 nan 8.250 nan 0.000 0.434 98 P HA -0.048 nan 4.420 nan 0.000 0.257 98 P C 0.297 177.617 177.300 0.033 0.000 1.189 98 P CA 0.971 64.095 63.100 0.039 0.000 0.780 98 P CB 0.194 31.912 31.700 0.031 0.000 0.772 99 G N 2.169 110.984 108.800 0.025 0.000 2.227 99 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.168 99 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.168 99 G C -0.090 174.825 174.900 0.025 0.000 1.006 99 G CA -0.522 44.590 45.100 0.021 0.000 0.684 99 G HN 0.491 nan 8.290 nan 0.000 0.489 100 E N 0.758 120.982 120.200 0.040 0.000 2.301 100 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 100 E C -0.179 176.426 176.600 0.009 0.000 1.030 100 E CA -0.668 55.764 56.400 0.055 0.000 0.852 100 E CB 0.806 30.589 29.700 0.138 0.000 1.060 100 E HN -0.013 nan 8.360 nan 0.000 0.401 101 R N 1.733 122.239 120.500 0.009 0.000 2.215 101 R HA 0.224 4.564 4.340 -0.000 0.000 0.336 101 R C -0.555 175.722 176.300 -0.038 0.000 0.996 101 R CA -0.636 55.450 56.100 -0.023 0.000 0.847 101 R CB 0.456 30.750 30.300 -0.010 0.000 1.127 101 R HN 0.395 nan 8.270 nan 0.000 0.465 102 V N -0.123 119.726 119.914 -0.107 0.000 2.435 102 V HA 0.519 4.639 4.120 -0.000 0.000 0.290 102 V C 0.044 176.068 176.094 -0.116 0.000 1.030 102 V CA -1.070 61.139 62.300 -0.152 0.000 0.881 102 V CB 1.954 33.532 31.823 -0.408 0.000 0.983 102 V HN 0.402 nan 8.190 nan 0.000 0.445 103 D N 2.740 123.096 120.400 -0.074 0.000 2.411 103 D HA 0.709 5.349 4.640 -0.000 0.000 0.251 103 D C -0.284 175.975 176.300 -0.070 0.000 1.201 103 D CA -0.058 53.910 54.000 -0.055 0.000 0.996 103 D CB 1.797 42.580 40.800 -0.029 0.000 1.101 103 D HN 0.615 nan 8.370 nan 0.000 0.504 104 V N -0.183 119.700 119.914 -0.052 0.000 3.000 104 V HA 0.338 4.458 4.120 -0.000 0.000 0.300 104 V C -0.372 175.704 176.094 -0.030 0.000 1.251 104 V CA -0.810 61.461 62.300 -0.048 0.000 0.972 104 V CB 2.278 34.064 31.823 -0.062 0.000 1.065 104 V HN 0.502 nan 8.190 nan 0.000 0.431 105 T N 2.509 117.051 114.554 -0.019 0.000 2.855 105 T HA 0.843 5.193 4.350 -0.000 0.000 0.281 105 T C 0.205 174.895 174.700 -0.017 0.000 1.007 105 T CA -0.098 61.993 62.100 -0.014 0.000 1.009 105 T CB 1.815 70.680 68.868 -0.004 0.000 0.983 105 T HN 1.183 nan 8.240 nan 0.000 0.455 106 G N 0.525 109.311 108.800 -0.023 0.000 2.727 106 G HA2 0.563 4.522 3.960 -0.000 0.000 0.289 106 G HA3 0.563 4.522 3.960 -0.000 0.000 0.289 106 G C -1.030 173.850 174.900 -0.034 0.000 1.418 106 G CA -0.717 44.366 45.100 -0.028 0.000 0.818 106 G HN 0.530 nan 8.290 nan 0.000 0.486 107 T N 1.723 116.255 114.554 -0.037 0.000 3.145 107 T HA 0.448 4.798 4.350 -0.000 0.000 0.348 107 T C 0.815 175.481 174.700 -0.057 0.000 1.299 107 T CA -0.231 61.845 62.100 -0.041 0.000 1.037 107 T CB -0.007 68.842 68.868 -0.033 0.000 1.122 107 T HN 0.877 nan 8.240 nan 0.000 0.600 108 S N 3.292 118.946 115.700 -0.078 0.000 2.554 108 S HA 0.036 4.506 4.470 -0.000 0.000 0.290 108 S C 0.421 174.956 174.600 -0.108 0.000 1.309 108 S CA -0.567 57.564 58.200 -0.115 0.000 1.047 108 S CB 0.308 63.401 63.200 -0.178 0.000 0.828 108 S HN 0.582 nan 8.310 nan 0.000 0.509 109 K N 1.323 121.654 120.400 -0.115 0.000 2.440 109 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 109 K C 0.678 177.220 176.600 -0.097 0.000 0.980 109 K CA 0.353 56.586 56.287 -0.091 0.000 0.953 109 K CB -0.073 32.377 32.500 -0.083 0.000 0.925 109 K HN 0.782 nan 8.250 nan 0.000 0.497 110 G N 1.684 110.446 108.800 -0.062 0.000 2.356 110 G HA2 0.209 4.169 3.960 -0.000 0.000 0.312 110 G HA3 0.209 4.169 3.960 -0.000 0.000 0.312 110 G C 0.154 175.013 174.900 -0.069 0.000 1.096 110 G CA -0.714 44.354 45.100 -0.054 0.000 0.950 110 G HN 0.616 nan 8.290 nan 0.000 0.428 111 R N 2.729 123.177 120.500 -0.087 0.000 2.535 111 R HA 0.339 4.679 4.340 -0.000 0.000 0.323 111 R C 1.456 177.694 176.300 -0.102 0.000 0.979 111 R CA -0.105 55.955 56.100 -0.067 0.000 1.120 111 R CB 0.584 30.875 30.300 -0.016 0.000 1.306 111 R HN 0.777 nan 8.270 nan 0.000 0.540 112 G N 2.409 111.066 108.800 -0.239 0.000 2.564 112 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.309 112 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.309 112 G C -0.262 174.560 174.900 -0.131 0.000 1.320 112 G CA 0.044 44.943 45.100 -0.336 0.000 0.941 112 G HN 0.323 nan 8.290 nan 0.000 0.543 113 F N 2.139 121.979 119.950 -0.183 0.000 2.506 113 F HA 0.379 4.906 4.527 -0.000 0.000 0.387 113 F C 1.046 176.792 175.800 -0.090 0.000 1.053 113 F CA 0.985 58.928 58.000 -0.095 0.000 1.083 113 F CB -0.254 38.709 39.000 -0.061 0.000 1.010 113 F HN 0.866 nan 8.300 nan 0.000 0.551 114 A N 4.991 127.703 122.820 -0.180 0.000 2.353 114 A HA 0.661 4.981 4.320 -0.000 0.000 0.299 114 A C 0.047 177.437 177.584 -0.322 0.000 1.089 114 A CA -0.202 51.727 52.037 -0.179 0.000 0.736 114 A CB 0.567 19.480 19.000 -0.145 0.000 1.195 114 A HN 0.882 nan 8.150 nan 0.000 0.447 115 G N 0.622 109.277 108.800 -0.241 0.000 2.467 115 G HA2 0.480 4.440 3.960 -0.000 0.000 0.257 115 G HA3 0.480 4.440 3.960 -0.000 0.000 0.257 115 G C 0.321 175.051 174.900 -0.284 0.000 1.227 115 G CA -0.072 44.877 45.100 -0.253 0.000 0.835 115 G HN 1.513 nan 8.290 nan 0.000 0.556 116 V N 3.788 123.516 119.914 -0.310 0.000 2.953 116 V HA 0.165 4.285 4.120 -0.000 0.000 0.304 116 V C 1.213 177.138 176.094 -0.282 0.000 1.138 116 V CA 2.259 64.307 62.300 -0.419 0.000 1.266 116 V CB 0.612 32.061 31.823 -0.622 0.000 0.923 116 V HN 1.192 nan 8.190 nan 0.000 0.505 117 M N 2.048 121.484 119.600 -0.274 0.000 3.143 117 M HA -0.131 4.349 4.480 -0.000 0.000 0.245 117 M C 1.016 177.246 176.300 -0.118 0.000 0.492 117 M CA 1.689 56.939 55.300 -0.082 0.000 0.938 117 M CB -1.280 31.314 32.600 -0.009 0.000 3.322 117 M HN 0.687 nan 8.290 nan 0.000 0.315 118 K N -0.208 120.054 120.400 -0.230 0.000 2.504 118 K HA 0.233 4.553 4.320 -0.000 0.000 0.203 118 K C 1.505 177.799 176.600 -0.509 0.000 1.350 118 K CA 0.434 56.577 56.287 -0.240 0.000 0.953 118 K CB 0.325 32.723 32.500 -0.170 0.000 1.243 118 K HN 0.403 nan 8.250 nan 0.000 0.534 119 R N -0.534 119.518 120.500 -0.747 0.000 2.062 119 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 119 R C 0.693 176.117 176.300 -1.459 0.000 1.125 119 R CA 1.745 56.966 56.100 -1.465 0.000 0.966 119 R CB 0.016 29.469 30.300 -1.411 0.000 0.861 119 R HN 0.241 nan 8.270 nan 0.000 0.433 120 W N -0.091 120.883 121.300 -0.544 0.000 2.714 120 W HA 0.367 5.027 4.660 -0.000 0.000 0.353 120 W C -0.662 175.701 176.519 -0.260 0.000 0.999 120 W CA -0.739 56.360 57.345 -0.409 0.000 1.629 120 W CB 0.405 29.570 29.460 -0.492 0.000 1.106 120 W HN 0.105 nan 8.180 nan 0.000 0.545 121 N N 1.333 119.968 118.700 -0.110 0.000 2.568 121 N HA -0.202 4.538 4.740 -0.000 0.000 0.285 121 N C -1.022 174.660 175.510 0.287 0.000 1.602 121 N CA 0.102 53.176 53.050 0.040 0.000 1.043 121 N CB -0.393 38.139 38.487 0.076 0.000 0.920 121 N HN -0.119 nan 8.380 nan 0.000 0.467 122 F N 0.800 120.772 119.950 0.037 0.000 2.900 122 F HA 0.792 5.319 4.527 -0.000 0.000 0.375 122 F C 1.099 176.913 175.800 0.024 0.000 1.258 122 F CA 0.043 58.066 58.000 0.038 0.000 1.094 122 F CB 0.887 39.914 39.000 0.046 0.000 1.505 122 F HN 0.475 nan 8.300 nan 0.000 0.510 123 A N -0.951 121.984 122.820 0.192 0.000 2.664 123 A HA 0.364 4.684 4.320 -0.000 0.000 0.222 123 A C 0.934 178.552 177.584 0.056 0.000 1.320 123 A CA 0.458 52.545 52.037 0.084 0.000 1.029 123 A CB -0.619 18.399 19.000 0.029 0.000 1.318 123 A HN 0.741 nan 8.150 nan 0.000 0.589 124 G N 0.961 109.801 108.800 0.067 0.000 2.819 124 G HA2 0.423 4.383 3.960 -0.000 0.000 0.272 124 G HA3 0.423 4.383 3.960 -0.000 0.000 0.272 124 G C 0.490 175.439 174.900 0.082 0.000 0.701 124 G CA 0.726 45.860 45.100 0.056 0.000 2.095 124 G HN 1.182 nan 8.290 nan 0.000 0.577 125 G N 1.347 110.168 108.800 0.036 0.000 3.743 125 G HA2 0.448 4.408 3.960 -0.000 0.000 0.289 125 G HA3 0.448 4.408 3.960 -0.000 0.000 0.289 125 G C -2.836 171.998 174.900 -0.110 0.000 2.097 125 G CA -0.752 44.348 45.100 -0.001 0.000 0.624 125 G HN 0.113 nan 8.290 nan 0.000 0.402 126 P HA 0.194 nan 4.420 nan 0.000 0.256 126 P C 0.524 177.600 177.300 -0.372 0.000 1.688 126 P CA -0.254 62.752 63.100 -0.157 0.000 1.162 126 P CB 0.875 32.538 31.700 -0.062 0.000 1.870 127 D N -0.082 120.099 120.400 -0.365 0.000 2.382 127 D HA -0.219 4.420 4.640 -0.000 0.000 0.194 127 D C 1.231 177.409 176.300 -0.204 0.000 1.026 127 D CA 1.946 55.721 54.000 -0.375 0.000 0.913 127 D CB 0.133 40.887 40.800 -0.078 0.000 0.894 127 D HN 0.430 nan 8.370 nan 0.000 0.453 128 S N -3.390 112.262 115.700 -0.079 0.000 3.605 128 S HA 0.510 4.980 4.470 -0.000 0.000 0.301 128 S C 0.393 175.056 174.600 0.106 0.000 1.083 128 S CA 0.131 58.353 58.200 0.036 0.000 1.109 128 S CB 1.660 64.849 63.200 -0.017 0.000 1.364 128 S HN 0.220 nan 8.310 nan 0.000 0.758 129 H N -0.075 119.002 119.070 0.011 0.000 1.452 129 H HA -0.194 4.362 4.556 -0.000 0.000 0.090 129 H C 1.305 176.648 175.328 0.026 0.000 0.740 129 H CA 2.054 58.108 56.048 0.009 0.000 1.901 129 H CB -1.710 28.052 29.762 0.001 0.000 2.257 129 H HN 0.965 nan 8.280 nan 0.000 0.961 130 G N 0.398 109.322 108.800 0.206 0.000 2.355 130 G HA2 0.266 4.225 3.960 -0.000 0.000 0.175 130 G HA3 0.266 4.225 3.960 -0.000 0.000 0.175 130 G C 0.198 175.178 174.900 0.133 0.000 1.624 130 G CA 0.691 45.865 45.100 0.124 0.000 1.021 130 G HN 1.128 nan 8.290 nan 0.000 0.465 131 A N -1.736 121.158 122.820 0.123 0.000 2.655 131 A HA 0.026 4.346 4.320 -0.000 0.000 0.226 131 A C 1.024 178.792 177.584 0.306 0.000 1.081 131 A CA 1.634 53.764 52.037 0.155 0.000 0.802 131 A CB -0.211 18.855 19.000 0.110 0.000 0.973 131 A HN 0.987 nan 8.150 nan 0.000 0.501 132 H N -0.342 118.793 119.070 0.108 0.000 3.734 132 H HA 0.181 4.737 4.556 -0.000 0.000 0.253 132 H C 1.004 176.190 175.328 -0.238 0.000 1.072 132 H CA 0.173 56.220 56.048 -0.001 0.000 1.147 132 H CB 0.290 30.008 29.762 -0.073 0.000 1.495 132 H HN 0.763 nan 8.280 nan 0.000 0.588 133 K N 1.412 121.730 120.400 -0.137 0.000 2.487 133 K HA 0.055 4.375 4.320 -0.000 0.000 0.192 133 K C 0.273 176.695 176.600 -0.296 0.000 1.027 133 K CA 0.533 56.678 56.287 -0.237 0.000 1.054 133 K CB 0.413 32.831 32.500 -0.136 0.000 0.824 133 K HN 0.291 nan 8.250 nan 0.000 0.510 134 I N -2.956 117.511 120.570 -0.171 0.000 3.326 134 I HA 0.170 4.340 4.170 -0.000 0.000 0.336 134 I C 0.014 176.158 176.117 0.046 0.000 1.543 134 I CA -0.556 60.601 61.300 -0.239 0.000 1.013 134 I CB -0.191 37.703 38.000 -0.176 0.000 1.468 134 I HN -0.151 nan 8.210 nan 0.000 0.515 135 H N 1.770 120.775 119.070 -0.109 0.000 2.573 135 H HA 0.271 4.827 4.556 -0.000 0.000 0.279 135 H C 1.160 176.506 175.328 0.031 0.000 1.066 135 H CA 0.508 56.541 56.048 -0.026 0.000 1.179 135 H CB -0.050 29.682 29.762 -0.050 0.000 1.303 135 H HN 0.474 nan 8.280 nan 0.000 0.626 136 R N -1.718 118.893 120.500 0.184 0.000 2.284 136 R HA 0.033 4.373 4.340 -0.000 0.000 0.204 136 R C -0.348 176.125 176.300 0.289 0.000 0.736 136 R CA -0.230 55.993 56.100 0.205 0.000 1.059 136 R CB 0.541 30.948 30.300 0.179 0.000 1.581 136 R HN 0.380 nan 8.270 nan 0.000 0.450 137 H N 1.454 120.584 119.070 0.101 0.000 2.771 137 H HA 0.038 4.594 4.556 -0.000 0.000 0.364 137 H C -1.692 173.725 175.328 0.149 0.000 1.133 137 H CA -1.525 54.586 56.048 0.105 0.000 1.423 137 H CB 1.090 30.899 29.762 0.079 0.000 1.425 137 H HN -0.099 nan 8.280 nan 0.000 0.606 138 P HA 0.004 nan 4.420 nan 0.000 0.245 138 P C 1.030 178.424 177.300 0.157 0.000 1.212 138 P CA 0.900 64.181 63.100 0.301 0.000 0.774 138 P CB 0.354 32.241 31.700 0.313 0.000 0.999 139 G N 0.152 109.050 108.800 0.164 0.000 2.660 139 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.321 139 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.321 139 G C 0.457 175.401 174.900 0.074 0.000 1.246 139 G CA 0.323 45.487 45.100 0.107 0.000 1.000 139 G HN 0.470 nan 8.290 nan 0.000 0.550 140 S N 0.639 116.360 115.700 0.035 0.000 2.572 140 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 140 S C 1.615 176.235 174.600 0.033 0.000 1.341 140 S CA 0.601 58.816 58.200 0.024 0.000 1.043 140 S CB 0.298 63.501 63.200 0.005 0.000 0.887 140 S HN 1.335 nan 8.310 nan 0.000 0.516 141 I N 1.180 121.767 120.570 0.027 0.000 4.578 141 I HA 0.508 4.678 4.170 -0.000 0.000 0.312 141 I C 0.888 177.007 176.117 0.004 0.000 1.224 141 I CA -0.423 60.899 61.300 0.037 0.000 1.318 141 I CB -0.204 37.817 38.000 0.035 0.000 1.388 141 I HN 0.625 nan 8.210 nan 0.000 0.461 142 G N 0.874 109.649 108.800 -0.041 0.000 3.217 142 G HA2 0.531 4.491 3.960 -0.000 0.000 0.213 142 G HA3 0.531 4.491 3.960 -0.000 0.000 0.213 142 G C -0.814 174.031 174.900 -0.092 0.000 1.294 142 G CA -0.374 44.649 45.100 -0.129 0.000 0.987 142 G HN 0.306 nan 8.290 nan 0.000 0.584 143 N N -1.684 116.941 118.700 -0.124 0.000 2.196 143 N HA 0.433 5.173 4.740 -0.000 0.000 0.115 143 N C 0.363 175.840 175.510 -0.056 0.000 1.544 143 N CA -0.760 52.249 53.050 -0.068 0.000 1.134 143 N CB 0.857 39.306 38.487 -0.063 0.000 1.116 143 N HN 0.182 nan 8.380 nan 0.000 0.315 144 R N 0.050 120.518 120.500 -0.054 0.000 3.515 144 R HA 0.320 4.660 4.340 -0.000 0.000 0.239 144 R C -0.119 176.157 176.300 -0.040 0.000 1.336 144 R CA -0.685 55.392 56.100 -0.039 0.000 0.959 144 R CB -0.080 30.206 30.300 -0.023 0.000 1.524 144 R HN 0.016 nan 8.270 nan 0.000 0.466 145 K N 1.988 122.372 120.400 -0.027 0.000 2.589 145 K HA -0.068 4.252 4.320 -0.000 0.000 0.195 145 K C -0.464 176.121 176.600 -0.025 0.000 1.042 145 K CA 1.102 57.374 56.287 -0.023 0.000 0.940 145 K CB -0.680 31.811 32.500 -0.015 0.000 0.776 145 K HN 0.681 nan 8.250 nan 0.000 0.487 146 T N -2.999 111.537 114.554 -0.031 0.000 3.933 146 T HA 0.203 4.553 4.350 -0.000 0.000 0.357 146 T C -1.932 172.743 174.700 -0.042 0.000 1.077 146 T CA -1.133 60.950 62.100 -0.028 0.000 1.082 146 T CB 1.878 70.739 68.868 -0.012 0.000 1.158 146 T HN -0.193 nan 8.240 nan 0.000 0.472 147 P HA 0.142 nan 4.420 nan 0.000 0.219 147 P C 1.419 178.672 177.300 -0.079 0.000 1.150 147 P CA 1.582 64.636 63.100 -0.076 0.000 0.814 147 P CB -0.368 31.259 31.700 -0.121 0.000 0.787 148 G N 0.939 109.681 108.800 -0.098 0.000 2.176 148 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.253 148 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.253 148 G C 0.219 175.066 174.900 -0.088 0.000 0.979 148 G CA 0.276 45.330 45.100 -0.076 0.000 0.641 148 G HN 0.719 nan 8.290 nan 0.000 0.530 149 R N -0.915 119.506 120.500 -0.131 0.000 2.837 149 R HA 0.762 5.102 4.340 -0.000 0.000 0.271 149 R C -0.661 175.512 176.300 -0.212 0.000 0.993 149 R CA -0.942 55.081 56.100 -0.128 0.000 0.931 149 R CB 1.796 32.044 30.300 -0.086 0.000 1.206 149 R HN 0.178 nan 8.270 nan 0.000 0.474 150 V N 2.653 122.482 119.914 -0.142 0.000 2.488 150 V HA 0.114 4.234 4.120 -0.000 0.000 0.277 150 V C -0.407 175.636 176.094 -0.085 0.000 1.046 150 V CA -0.438 61.778 62.300 -0.139 0.000 0.986 150 V CB 0.066 31.860 31.823 -0.048 0.000 0.989 150 V HN 0.514 nan 8.190 nan 0.000 0.475 151 Y N 3.803 124.094 120.300 -0.015 0.000 2.804 151 Y HA 0.012 4.562 4.550 -0.000 0.000 0.338 151 Y C 0.924 176.808 175.900 -0.027 0.000 1.252 151 Y CA 0.109 58.196 58.100 -0.023 0.000 1.576 151 Y CB -0.213 38.229 38.460 -0.030 0.000 1.223 151 Y HN 0.578 nan 8.280 nan 0.000 0.536 152 K N 2.148 122.626 120.400 0.130 0.000 2.561 152 K HA 0.197 4.517 4.320 -0.000 0.000 0.280 152 K C 1.054 177.675 176.600 0.035 0.000 0.975 152 K CA 1.143 57.466 56.287 0.061 0.000 1.024 152 K CB -0.030 32.495 32.500 0.042 0.000 0.883 152 K HN 0.946 nan 8.250 nan 0.000 0.496 153 G N 2.840 111.645 108.800 0.008 0.000 2.198 153 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 153 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 153 G C 0.025 174.878 174.900 -0.078 0.000 1.042 153 G CA 0.514 45.593 45.100 -0.035 0.000 0.791 153 G HN 0.557 nan 8.290 nan 0.000 0.502 154 K N 1.047 121.428 120.400 -0.031 0.000 3.277 154 K HA 0.325 4.645 4.320 -0.000 0.000 0.280 154 K C 0.961 177.504 176.600 -0.095 0.000 1.182 154 K CA -0.387 55.879 56.287 -0.035 0.000 1.219 154 K CB -0.785 31.747 32.500 0.053 0.000 1.373 154 K HN 0.576 nan 8.250 nan 0.000 0.392 155 K N 0.686 120.926 120.400 -0.266 0.000 4.669 155 K HA -0.253 4.067 4.320 -0.000 0.000 0.450 155 K C -0.277 176.320 176.600 -0.006 0.000 0.993 155 K CA 1.060 57.090 56.287 -0.427 0.000 1.007 155 K CB -0.557 31.116 32.500 -1.378 0.000 1.936 155 K HN 0.359 nan 8.250 nan 0.000 0.293 156 M N 0.835 120.535 119.600 0.167 0.000 2.744 156 M HA 0.490 4.970 4.480 -0.000 0.000 0.283 156 M C -0.176 176.102 176.300 -0.037 0.000 1.275 156 M CA -1.182 54.155 55.300 0.061 0.000 0.796 156 M CB 1.737 34.346 32.600 0.015 0.000 1.739 156 M HN 0.547 nan 8.290 nan 0.000 0.454 157 A N 0.791 123.500 122.820 -0.186 0.000 2.580 157 A HA 0.487 4.807 4.320 -0.000 0.000 0.244 157 A C 0.365 177.543 177.584 -0.677 0.000 1.045 157 A CA 1.117 52.880 52.037 -0.457 0.000 0.761 157 A CB -0.932 17.785 19.000 -0.471 0.000 0.962 157 A HN 0.957 nan 8.150 nan 0.000 0.512 158 G N 0.721 109.083 108.800 -0.730 0.000 2.427 158 G HA2 0.397 4.356 3.960 -0.000 0.000 0.306 158 G HA3 0.397 4.356 3.960 -0.000 0.000 0.306 158 G C -1.088 173.682 174.900 -0.218 0.000 1.280 158 G CA -0.727 44.063 45.100 -0.517 0.000 0.837 158 G HN 0.882 nan 8.290 nan 0.000 0.482 159 H N -0.110 118.923 119.070 -0.061 0.000 2.975 159 H HA 0.312 4.868 4.556 -0.000 0.000 0.303 159 H C -1.413 173.939 175.328 0.039 0.000 1.023 159 H CA 0.738 56.803 56.048 0.028 0.000 1.473 159 H CB 0.288 30.087 29.762 0.061 0.000 1.498 159 H HN 0.435 nan 8.280 nan 0.000 0.549 160 Y N 4.038 124.306 120.300 -0.054 0.000 2.329 160 Y HA 0.401 4.951 4.550 -0.000 0.000 0.328 160 Y C 0.129 175.998 175.900 -0.052 0.000 0.992 160 Y CA 0.417 58.448 58.100 -0.115 0.000 1.151 160 Y CB 0.885 39.179 38.460 -0.276 0.000 1.150 160 Y HN 0.992 nan 8.280 nan 0.000 0.450 161 G N 2.753 111.369 108.800 -0.305 0.000 2.525 161 G HA2 0.340 4.300 3.960 -0.000 0.000 0.685 161 G HA3 0.340 4.300 3.960 -0.000 0.000 0.685 161 G C -0.007 174.858 174.900 -0.059 0.000 1.290 161 G CA -0.411 44.516 45.100 -0.289 0.000 0.915 161 G HN 1.890 nan 8.290 nan 0.000 0.548 162 A N -0.744 122.036 122.820 -0.067 0.000 2.846 162 A HA 0.243 4.563 4.320 -0.000 0.000 0.287 162 A C 0.590 178.162 177.584 -0.019 0.000 1.469 162 A CA 3.316 55.347 52.037 -0.010 0.000 0.757 162 A CB -1.907 17.136 19.000 0.071 0.000 1.033 162 A HN 2.407 nan 8.150 nan 0.000 0.516 163 E N -1.700 118.469 120.200 -0.051 0.000 2.442 163 E HA 0.659 5.009 4.350 -0.000 0.000 0.271 163 E C -0.053 176.521 176.600 -0.044 0.000 1.002 163 E CA -1.303 55.070 56.400 -0.046 0.000 0.864 163 E CB 0.596 30.267 29.700 -0.048 0.000 1.573 163 E HN 0.438 nan 8.360 nan 0.000 0.456 164 R N 1.014 121.495 120.500 -0.031 0.000 2.480 164 R HA 0.216 4.555 4.340 -0.000 0.000 0.303 164 R C -0.823 175.462 176.300 -0.025 0.000 0.985 164 R CA 0.122 56.208 56.100 -0.023 0.000 1.051 164 R CB 0.160 30.452 30.300 -0.014 0.000 0.935 164 R HN 0.380 nan 8.270 nan 0.000 0.410 165 V N 2.567 122.465 119.914 -0.027 0.000 3.155 165 V HA 0.518 4.638 4.120 -0.000 0.000 0.313 165 V C -0.362 175.721 176.094 -0.019 0.000 1.162 165 V CA -0.758 61.526 62.300 -0.027 0.000 1.048 165 V CB 2.667 34.464 31.823 -0.042 0.000 1.092 165 V HN 0.854 nan 8.190 nan 0.000 0.447 166 T N 0.227 114.771 114.554 -0.017 0.000 3.588 166 T HA 0.056 4.406 4.350 -0.000 0.000 0.253 166 T C -0.121 174.568 174.700 -0.017 0.000 0.887 166 T CA -0.122 61.968 62.100 -0.015 0.000 1.582 166 T CB 0.989 69.852 68.868 -0.008 0.000 0.810 166 T HN 0.442 nan 8.240 nan 0.000 0.598 167 V N 4.373 124.273 119.914 -0.024 0.000 3.535 167 V HA 0.078 4.198 4.120 -0.000 0.000 0.276 167 V C 1.224 177.302 176.094 -0.027 0.000 1.227 167 V CA 0.195 62.480 62.300 -0.024 0.000 1.209 167 V CB -1.595 30.209 31.823 -0.031 0.000 0.969 167 V HN 0.857 nan 8.190 nan 0.000 0.469 168 M N -0.757 118.828 119.600 -0.025 0.000 1.907 168 M HA -0.234 4.246 4.480 -0.000 0.000 0.322 168 M C 0.762 177.044 176.300 -0.029 0.000 0.729 168 M CA 1.950 57.234 55.300 -0.027 0.000 0.755 168 M CB -1.092 31.498 32.600 -0.016 0.000 1.265 168 M HN 0.419 nan 8.290 nan 0.000 0.406 169 N N -0.598 118.082 118.700 -0.033 0.000 2.740 169 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 169 N C -1.302 174.184 175.510 -0.039 0.000 1.062 169 N CA 0.113 53.145 53.050 -0.031 0.000 0.704 169 N CB -0.485 37.992 38.487 -0.018 0.000 0.968 169 N HN 0.502 nan 8.380 nan 0.000 0.547 170 L N 0.543 121.731 121.223 -0.058 0.000 2.479 170 L HA 0.312 4.652 4.340 -0.000 0.000 0.248 170 L C 0.941 177.771 176.870 -0.066 0.000 1.205 170 L CA 0.392 55.195 54.840 -0.062 0.000 0.817 170 L CB 0.584 42.596 42.059 -0.078 0.000 1.162 170 L HN 0.148 nan 8.230 nan 0.000 0.486 171 E N 0.400 120.565 120.200 -0.058 0.000 2.113 171 E HA 0.189 4.538 4.350 -0.000 0.000 0.273 171 E C -1.240 175.323 176.600 -0.062 0.000 0.924 171 E CA -0.620 55.750 56.400 -0.050 0.000 0.764 171 E CB 1.461 31.143 29.700 -0.030 0.000 1.104 171 E HN 0.292 nan 8.360 nan 0.000 0.406 172 V N 6.717 126.587 119.914 -0.072 0.000 2.357 172 V HA -0.088 4.032 4.120 -0.000 0.000 0.239 172 V C 1.844 177.918 176.094 -0.034 0.000 1.168 172 V CA 0.162 62.416 62.300 -0.076 0.000 1.262 172 V CB -0.510 31.273 31.823 -0.068 0.000 1.314 172 V HN 0.571 nan 8.190 nan 0.000 0.486 173 V N 2.567 122.460 119.914 -0.036 0.000 2.217 173 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 173 V C 0.961 177.052 176.094 -0.006 0.000 1.050 173 V CA 2.394 64.681 62.300 -0.020 0.000 1.007 173 V CB -0.197 31.610 31.823 -0.026 0.000 0.639 173 V HN 0.980 nan 8.190 nan 0.000 0.452 174 D N -2.343 118.054 120.400 -0.005 0.000 2.756 174 D HA 0.471 5.111 4.640 -0.000 0.000 0.226 174 D C -1.387 174.923 176.300 0.016 0.000 1.186 174 D CA -0.276 53.730 54.000 0.010 0.000 0.845 174 D CB 2.318 43.124 40.800 0.010 0.000 1.610 174 D HN 0.081 nan 8.370 nan 0.000 0.465 175 V N 3.906 123.840 119.914 0.034 0.000 2.531 175 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 175 V C -0.933 175.187 176.094 0.044 0.000 1.034 175 V CA -0.614 61.716 62.300 0.050 0.000 0.865 175 V CB 1.385 33.259 31.823 0.086 0.000 0.995 175 V HN 0.590 nan 8.190 nan 0.000 0.424 176 I N 9.755 130.349 120.570 0.041 0.000 2.330 176 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 176 I C -1.188 174.951 176.117 0.037 0.000 1.025 176 I CA -1.885 59.435 61.300 0.034 0.000 1.197 176 I CB 2.297 40.314 38.000 0.028 0.000 1.358 176 I HN 0.554 nan 8.210 nan 0.000 0.467 177 P HA -0.204 nan 4.420 nan 0.000 0.218 177 P C 0.951 178.265 177.300 0.023 0.000 1.146 177 P CA 1.230 64.346 63.100 0.026 0.000 0.813 177 P CB 0.612 32.324 31.700 0.020 0.000 0.778 178 E N 1.533 121.747 120.200 0.023 0.000 2.831 178 E HA -0.202 4.148 4.350 -0.000 0.000 0.380 178 E C 1.657 178.273 176.600 0.026 0.000 0.805 178 E CA 1.193 57.606 56.400 0.021 0.000 2.277 178 E CB -0.993 28.719 29.700 0.020 0.000 1.035 178 E HN -0.117 nan 8.360 nan 0.000 0.559 179 E N 0.097 120.315 120.200 0.030 0.000 2.527 179 E HA -0.130 4.220 4.350 -0.000 0.000 0.204 179 E C -0.354 176.277 176.600 0.051 0.000 1.132 179 E CA 0.794 57.217 56.400 0.038 0.000 0.905 179 E CB -0.488 29.233 29.700 0.034 0.000 0.875 179 E HN 0.427 nan 8.360 nan 0.000 0.548 180 N N -1.140 117.589 118.700 0.049 0.000 2.948 180 N HA -0.187 4.553 4.740 -0.000 0.000 0.239 180 N C -1.068 174.486 175.510 0.074 0.000 0.954 180 N CA 0.565 53.653 53.050 0.063 0.000 0.941 180 N CB -1.074 37.461 38.487 0.081 0.000 1.101 180 N HN 0.126 nan 8.380 nan 0.000 0.579 181 L N 1.391 122.649 121.223 0.057 0.000 2.499 181 L HA 0.150 4.490 4.340 -0.000 0.000 0.273 181 L C 0.689 177.587 176.870 0.046 0.000 1.195 181 L CA 0.569 55.438 54.840 0.048 0.000 0.882 181 L CB 0.085 42.163 42.059 0.032 0.000 1.133 181 L HN 0.174 nan 8.230 nan 0.000 0.483 182 L N 5.170 126.415 121.223 0.037 0.000 2.495 182 L HA 0.417 4.757 4.340 -0.000 0.000 0.248 182 L C -0.644 176.213 176.870 -0.022 0.000 1.229 182 L CA -0.431 54.419 54.840 0.017 0.000 0.942 182 L CB 0.465 42.538 42.059 0.024 0.000 1.242 182 L HN 0.303 nan 8.230 nan 0.000 0.484 183 L N 3.180 124.393 121.223 -0.017 0.000 2.485 183 L HA 0.408 4.748 4.340 -0.000 0.000 0.275 183 L C 0.338 177.178 176.870 -0.051 0.000 1.207 183 L CA 0.524 55.346 54.840 -0.030 0.000 0.855 183 L CB 0.726 42.773 42.059 -0.021 0.000 1.114 183 L HN 0.396 nan 8.230 nan 0.000 0.485 184 V N -0.513 119.367 119.914 -0.057 0.000 3.206 184 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 184 V C 0.692 176.752 176.094 -0.057 0.000 1.257 184 V CA -1.161 61.099 62.300 -0.068 0.000 1.057 184 V CB 1.778 33.545 31.823 -0.092 0.000 1.075 184 V HN 0.517 nan 8.190 nan 0.000 0.443 185 K N 1.048 121.415 120.400 -0.055 0.000 2.520 185 K HA 0.098 4.418 4.320 -0.000 0.000 0.198 185 K C 1.003 177.576 176.600 -0.046 0.000 1.045 185 K CA 1.440 57.699 56.287 -0.047 0.000 0.934 185 K CB -1.108 31.367 32.500 -0.041 0.000 0.766 185 K HN 1.625 nan 8.250 nan 0.000 0.483 186 G N -1.103 107.667 108.800 -0.049 0.000 2.660 186 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.215 186 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.215 186 G C 0.190 175.065 174.900 -0.042 0.000 1.345 186 G CA 0.134 45.207 45.100 -0.045 0.000 0.877 186 G HN 0.764 nan 8.290 nan 0.000 0.549 187 A N -2.851 119.947 122.820 -0.038 0.000 2.847 187 A HA 0.156 4.476 4.320 -0.000 0.000 0.263 187 A C 1.666 179.228 177.584 -0.037 0.000 1.391 187 A CA 1.923 53.940 52.037 -0.034 0.000 0.866 187 A CB -2.089 16.893 19.000 -0.029 0.000 1.057 187 A HN 2.564 nan 8.150 nan 0.000 0.673 188 V N 1.517 121.406 119.914 -0.041 0.000 2.455 188 V HA 0.489 4.609 4.120 -0.000 0.000 0.273 188 V C -0.624 175.445 176.094 -0.042 0.000 1.045 188 V CA -1.283 60.991 62.300 -0.044 0.000 0.976 188 V CB 0.568 32.363 31.823 -0.047 0.000 0.993 188 V HN 0.476 nan 8.190 nan 0.000 0.475 189 P HA 0.138 nan 4.420 nan 0.000 0.282 189 P C 0.453 177.725 177.300 -0.047 0.000 1.294 189 P CA 1.174 64.245 63.100 -0.048 0.000 0.852 189 P CB -0.114 31.557 31.700 -0.047 0.000 1.287 190 G N -1.599 107.169 108.800 -0.052 0.000 2.870 190 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.685 190 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.685 190 G C -2.960 171.912 174.900 -0.047 0.000 1.556 190 G CA -0.587 44.484 45.100 -0.047 0.000 1.042 190 G HN 0.441 nan 8.290 nan 0.000 0.592 191 P HA 0.205 nan 4.420 nan 0.000 0.275 191 P C 0.169 177.445 177.300 -0.039 0.000 1.266 191 P CA -0.638 62.437 63.100 -0.042 0.000 0.793 191 P CB 0.450 32.127 31.700 -0.039 0.000 1.074 192 N N -0.111 118.568 118.700 -0.036 0.000 2.420 192 N HA 0.289 5.028 4.740 -0.000 0.000 0.262 192 N C 0.828 176.315 175.510 -0.037 0.000 1.144 192 N CA 0.512 53.542 53.050 -0.035 0.000 0.952 192 N CB -0.408 38.060 38.487 -0.031 0.000 1.081 192 N HN 0.659 nan 8.380 nan 0.000 0.480 193 G N 2.077 110.852 108.800 -0.041 0.000 2.278 193 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.210 193 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.210 193 G C 0.354 175.218 174.900 -0.059 0.000 1.000 193 G CA -0.233 44.838 45.100 -0.050 0.000 0.635 193 G HN 0.840 nan 8.290 nan 0.000 0.495 194 G N 0.241 109.011 108.800 -0.050 0.000 2.476 194 G HA2 0.649 4.609 3.960 -0.000 0.000 0.269 194 G HA3 0.649 4.609 3.960 -0.000 0.000 0.269 194 G C 0.366 175.235 174.900 -0.050 0.000 1.195 194 G CA 0.055 45.124 45.100 -0.051 0.000 0.843 194 G HN 1.288 nan 8.290 nan 0.000 0.545 195 L N 1.366 122.559 121.223 -0.050 0.000 2.605 195 L HA 0.280 4.620 4.340 -0.000 0.000 0.296 195 L C 0.372 177.233 176.870 -0.015 0.000 1.255 195 L CA 0.451 55.270 54.840 -0.034 0.000 0.879 195 L CB 0.750 42.799 42.059 -0.017 0.000 1.124 195 L HN 0.791 nan 8.230 nan 0.000 0.507 196 V N 4.978 124.894 119.914 0.004 0.000 2.763 196 V HA 0.333 4.453 4.120 -0.000 0.000 0.257 196 V C -0.061 176.049 176.094 0.027 0.000 0.906 196 V CA -0.480 61.822 62.300 0.004 0.000 0.894 196 V CB -0.067 31.748 31.823 -0.013 0.000 1.052 196 V HN 0.975 nan 8.190 nan 0.000 0.491 197 I N 2.196 122.788 120.570 0.037 0.000 2.813 197 I HA 0.659 4.829 4.170 -0.000 0.000 0.287 197 I C 0.031 176.163 176.117 0.025 0.000 1.196 197 I CA 0.179 61.513 61.300 0.057 0.000 1.421 197 I CB 1.242 39.278 38.000 0.060 0.000 1.365 197 I HN 0.318 nan 8.210 nan 0.000 0.591 198 V N 5.450 125.389 119.914 0.042 0.000 3.302 198 V HA 0.754 4.874 4.120 -0.000 0.000 0.304 198 V C 0.320 176.446 176.094 0.054 0.000 1.209 198 V CA -0.673 61.615 62.300 -0.020 0.000 1.032 198 V CB 1.597 33.338 31.823 -0.137 0.000 1.219 198 V HN 1.079 nan 8.190 nan 0.000 0.469 199 R N -0.209 120.321 120.500 0.049 0.000 4.260 199 R HA 0.251 4.591 4.340 -0.000 0.000 0.253 199 R C -1.854 174.536 176.300 0.150 0.000 0.912 199 R CA -0.269 55.909 56.100 0.130 0.000 0.692 199 R CB 0.500 30.811 30.300 0.018 0.000 1.939 199 R HN 0.846 nan 8.270 nan 0.000 0.387 200 E N 0.909 121.155 120.200 0.077 0.000 2.410 200 E HA 0.331 4.681 4.350 -0.000 0.000 0.269 200 E C -1.162 175.449 176.600 0.018 0.000 0.937 200 E CA -0.557 55.887 56.400 0.073 0.000 0.793 200 E CB 1.958 31.706 29.700 0.080 0.000 1.314 200 E HN 0.465 nan 8.360 nan 0.000 0.447 201 T N -0.269 114.293 114.554 0.013 0.000 2.833 201 T HA 0.362 4.711 4.350 -0.000 0.000 0.292 201 T C -0.142 174.563 174.700 0.009 0.000 1.031 201 T CA -0.283 61.819 62.100 0.003 0.000 0.937 201 T CB 0.259 69.126 68.868 -0.001 0.000 1.256 201 T HN 0.328 nan 8.240 nan 0.000 0.551 202 K N 0.825 121.229 120.400 0.007 0.000 3.010 202 K HA 0.306 4.626 4.320 -0.000 0.000 0.211 202 K C 0.603 177.208 176.600 0.009 0.000 1.146 202 K CA -0.248 56.045 56.287 0.010 0.000 1.070 202 K CB 0.604 33.109 32.500 0.008 0.000 0.908 202 K HN 0.302 nan 8.250 nan 0.000 0.463 203 K N 0.309 120.715 120.400 0.010 0.000 2.432 203 K HA 0.120 4.440 4.320 -0.000 0.000 0.196 203 K C 0.767 177.374 176.600 0.011 0.000 1.038 203 K CA 1.195 57.488 56.287 0.010 0.000 0.986 203 K CB 0.314 32.820 32.500 0.010 0.000 0.782 203 K HN 0.153 nan 8.250 nan 0.000 0.485 204 A N -2.098 120.730 122.820 0.014 0.000 1.920 204 A HA 0.594 4.914 4.320 -0.000 0.000 0.204 204 A C -0.124 177.470 177.584 0.017 0.000 1.850 204 A CA 0.205 52.250 52.037 0.015 0.000 1.593 204 A CB -0.316 18.693 19.000 0.015 0.000 1.470 204 A HN 0.495 nan 8.150 nan 0.000 0.377 205 A N 0.000 122.832 122.820 0.020 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486