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 2i5e_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXRAVIPYK KAGAKSRLSP VLSLQEREEF VELXLNQVIS SLKGAGIEQV DATA SEQUENCE DILSPSVYGL EEXTEARVLL DEKDLNEALN RYLKEAEEPV LIVXADLPLL DATA SEQUENCE SPEHIKEISS TEKDVCIVPG KGGGTNALFI KNPSKYRVKY YGSSFLTHCS DATA SEQUENCE IATDSGQDFE IYDSFXAGTD IDEPEDLVEL LIHGKGAAKD YIESKFRLEV DATA SEQUENCE KKGRVGLVPL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.529 175.510 0.031 0.000 1.280 -1 N CA 0.000 53.064 53.050 0.024 0.000 0.885 -1 N CB 0.000 38.498 38.487 0.018 0.000 1.341 3 A N 1.257 124.118 122.820 0.069 0.000 2.337 3 A HA 0.721 5.047 4.320 0.009 0.000 0.329 3 A C -0.907 176.655 177.584 -0.036 0.000 1.146 3 A CA -0.805 51.245 52.037 0.022 0.000 0.800 3 A CB 2.046 21.052 19.000 0.009 0.000 1.220 3 A HN 0.561 nan 8.150 nan 0.000 0.472 4 V N 3.676 123.504 119.914 -0.143 0.000 2.588 4 V HA 0.666 4.792 4.120 0.009 0.000 0.304 4 V C -1.191 174.768 176.094 -0.225 0.000 1.042 4 V CA -0.647 61.486 62.300 -0.279 0.000 0.877 4 V CB 1.464 32.825 31.823 -0.771 0.000 0.996 4 V HN 0.701 nan 8.190 nan 0.000 0.425 5 I N 8.512 128.974 120.570 -0.179 0.000 2.390 5 I HA 0.423 4.599 4.170 0.009 0.000 0.283 5 I C -2.390 173.661 176.117 -0.110 0.000 1.016 5 I CA -2.059 59.158 61.300 -0.138 0.000 1.151 5 I CB 1.880 39.811 38.000 -0.115 0.000 1.293 5 I HN 0.463 nan 8.210 nan 0.000 0.458 6 P HA 0.025 nan 4.420 nan 0.000 0.264 6 P C -1.343 175.990 177.300 0.055 0.000 1.193 6 P CA 0.321 63.364 63.100 -0.094 0.000 0.763 6 P CB 0.184 31.762 31.700 -0.203 0.000 0.810 7 Y N 2.183 122.431 120.300 -0.086 0.000 2.436 7 Y HA 0.475 5.030 4.550 0.009 0.000 0.327 7 Y C -1.160 174.727 175.900 -0.022 0.000 1.138 7 Y CA -0.942 57.123 58.100 -0.058 0.000 1.042 7 Y CB 1.990 40.413 38.460 -0.062 0.000 1.302 7 Y HN 0.195 nan 8.280 nan 0.000 0.439 8 K N 6.344 126.373 120.400 -0.619 0.000 2.541 8 K HA 0.307 4.633 4.320 0.009 0.000 0.250 8 K C -0.285 175.895 176.600 -0.701 0.000 0.950 8 K CA -0.610 55.392 56.287 -0.475 0.000 0.805 8 K CB 1.803 34.189 32.500 -0.190 0.000 1.166 8 K HN 0.845 nan 8.250 nan 0.000 0.430 9 K N 2.794 122.863 120.400 -0.552 0.000 2.186 9 K HA 0.149 4.475 4.320 0.009 0.000 0.202 9 K C 0.325 176.944 176.600 0.031 0.000 1.052 9 K CA 0.630 56.737 56.287 -0.300 0.000 0.965 9 K CB 0.144 32.605 32.500 -0.065 0.000 0.746 9 K HN 0.599 nan 8.250 nan 0.000 0.457 10 A N 0.748 123.646 122.820 0.130 0.000 2.492 10 A HA 0.388 4.714 4.320 0.009 0.000 0.254 10 A C 0.966 178.539 177.584 -0.018 0.000 1.091 10 A CA 0.467 52.529 52.037 0.042 0.000 0.768 10 A CB -0.541 18.323 19.000 -0.228 0.000 1.028 10 A HN 0.649 nan 8.150 nan 0.000 0.498 11 G N 1.256 110.058 108.800 0.004 0.000 2.189 11 G HA2 0.078 4.043 3.960 0.009 0.000 0.267 11 G HA3 0.078 4.043 3.960 0.009 0.000 0.267 11 G C 0.739 175.641 174.900 0.004 0.000 0.975 11 G CA 0.629 45.728 45.100 -0.003 0.000 0.644 11 G HN 2.301 nan 8.290 nan 0.000 0.537 12 A N -0.119 122.700 122.820 -0.003 0.000 2.587 12 A HA 0.426 4.752 4.320 0.009 0.000 0.233 12 A C 1.314 178.921 177.584 0.038 0.000 1.049 12 A CA 1.527 53.559 52.037 -0.009 0.000 0.754 12 A CB 0.101 19.076 19.000 -0.041 0.000 0.977 12 A HN 1.318 nan 8.150 nan 0.000 0.509 13 K N 1.051 121.474 120.400 0.039 0.000 3.653 13 K HA -0.153 4.172 4.320 0.009 0.000 0.275 13 K C 1.140 177.783 176.600 0.071 0.000 0.962 13 K CA 1.075 57.405 56.287 0.071 0.000 0.773 13 K CB -2.362 30.212 32.500 0.123 0.000 1.463 13 K HN 1.202 nan 8.250 nan 0.000 0.450 14 S N -0.846 114.883 115.700 0.048 0.000 2.428 14 S HA -0.087 4.389 4.470 0.009 0.000 0.230 14 S C 1.518 176.143 174.600 0.042 0.000 1.014 14 S CA 0.463 58.688 58.200 0.041 0.000 0.957 14 S CB 0.067 63.281 63.200 0.024 0.000 0.784 14 S HN 0.525 nan 8.310 nan 0.000 0.499 15 R N 0.776 121.302 120.500 0.043 0.000 2.285 15 R HA 0.213 4.559 4.340 0.009 0.000 0.213 15 R C 1.303 177.627 176.300 0.041 0.000 1.068 15 R CA 0.618 56.740 56.100 0.036 0.000 1.004 15 R CB -0.508 29.811 30.300 0.033 0.000 0.873 15 R HN 0.462 nan 8.270 nan 0.000 0.467 16 L N 0.812 122.071 121.223 0.061 0.000 2.591 16 L HA 0.019 4.365 4.340 0.009 0.000 0.228 16 L C 2.088 178.996 176.870 0.063 0.000 1.133 16 L CA 0.215 55.093 54.840 0.062 0.000 0.880 16 L CB -0.099 42.024 42.059 0.106 0.000 1.033 16 L HN 0.174 nan 8.230 nan 0.000 0.450 17 S N -0.317 115.417 115.700 0.058 0.000 2.423 17 S HA -0.027 4.448 4.470 0.009 0.000 0.231 17 S C -0.387 174.244 174.600 0.052 0.000 1.014 17 S CA 0.341 58.576 58.200 0.058 0.000 0.965 17 S CB -1.326 61.903 63.200 0.048 0.000 0.785 17 S HN 0.256 nan 8.310 nan 0.000 0.495 18 P HA -0.020 nan 4.420 nan 0.000 0.219 18 P C 1.494 178.833 177.300 0.064 0.000 1.146 18 P CA 1.287 64.411 63.100 0.040 0.000 0.808 18 P CB -0.167 31.547 31.700 0.023 0.000 0.779 19 V N -6.915 113.047 119.914 0.081 0.000 3.612 19 V HA 0.269 4.395 4.120 0.009 0.000 0.268 19 V C 0.317 176.564 176.094 0.255 0.000 1.365 19 V CA 0.128 62.533 62.300 0.175 0.000 1.044 19 V CB 0.013 31.879 31.823 0.072 0.000 0.820 19 V HN -0.170 nan 8.190 nan 0.000 0.444 20 L N 2.027 123.348 121.223 0.164 0.000 2.408 20 L HA 0.719 5.065 4.340 0.009 0.000 0.268 20 L C 0.448 177.390 176.870 0.119 0.000 0.986 20 L CA -0.238 54.700 54.840 0.164 0.000 0.820 20 L CB 1.957 44.119 42.059 0.172 0.000 1.303 20 L HN 0.445 nan 8.230 nan 0.000 0.411 21 S N 2.989 118.751 115.700 0.103 0.000 2.596 21 S HA 0.157 4.633 4.470 0.009 0.000 0.260 21 S C 1.369 176.033 174.600 0.106 0.000 1.336 21 S CA -0.359 57.894 58.200 0.088 0.000 0.993 21 S CB 0.448 63.691 63.200 0.071 0.000 0.923 21 S HN 0.720 nan 8.310 nan 0.000 0.567 22 L N 0.734 122.009 121.223 0.087 0.000 1.990 22 L HA -0.232 4.113 4.340 0.009 0.000 0.213 22 L C 2.582 179.520 176.870 0.113 0.000 1.072 22 L CA 2.300 57.194 54.840 0.090 0.000 0.755 22 L CB -1.056 41.043 42.059 0.067 0.000 0.889 22 L HN 0.839 nan 8.230 nan 0.000 0.432 23 Q N 0.047 119.912 119.800 0.109 0.000 2.084 23 Q HA -0.227 4.119 4.340 0.009 0.000 0.202 23 Q C 1.989 178.091 176.000 0.170 0.000 0.978 23 Q CA 1.891 57.770 55.803 0.125 0.000 0.844 23 Q CB -0.256 28.546 28.738 0.107 0.000 0.898 23 Q HN 0.547 nan 8.270 nan 0.000 0.426 24 E N 0.334 120.650 120.200 0.193 0.000 2.118 24 E HA -0.191 4.165 4.350 0.009 0.000 0.195 24 E C 2.056 178.858 176.600 0.337 0.000 0.992 24 E CA 0.925 57.507 56.400 0.302 0.000 0.804 24 E CB -0.023 29.812 29.700 0.225 0.000 0.741 24 E HN 0.251 nan 8.360 nan 0.000 0.458 25 R N 0.450 121.101 120.500 0.252 0.000 2.073 25 R HA -0.070 4.276 4.340 0.009 0.000 0.229 25 R C 2.137 178.566 176.300 0.215 0.000 1.120 25 R CA 1.070 57.330 56.100 0.267 0.000 0.967 25 R CB 0.035 30.447 30.300 0.187 0.000 0.862 25 R HN 0.170 nan 8.270 nan 0.000 0.436 26 E N 0.149 120.442 120.200 0.156 0.000 2.152 26 E HA -0.135 4.221 4.350 0.009 0.000 0.192 26 E C 1.828 178.471 176.600 0.072 0.000 0.983 26 E CA 0.469 56.935 56.400 0.109 0.000 0.818 26 E CB 0.144 29.922 29.700 0.129 0.000 0.758 26 E HN 0.244 nan 8.360 nan 0.000 0.467 27 E N 0.476 120.717 120.200 0.068 0.000 2.072 27 E HA -0.170 4.186 4.350 0.009 0.000 0.191 27 E C 1.863 178.371 176.600 -0.153 0.000 0.985 27 E CA 0.654 57.016 56.400 -0.064 0.000 0.801 27 E CB -0.132 29.506 29.700 -0.104 0.000 0.750 27 E HN 0.165 nan 8.360 nan 0.000 0.452 28 F N 1.259 121.073 119.950 -0.227 0.000 2.095 28 F HA -0.205 4.328 4.527 0.009 0.000 0.298 28 F C 2.253 178.019 175.800 -0.055 0.000 1.104 28 F CA 1.063 58.959 58.000 -0.174 0.000 1.232 28 F CB -0.686 38.375 39.000 0.100 0.000 0.987 28 F HN -0.192 nan 8.300 nan 0.000 0.475 29 V N 0.347 120.174 119.914 -0.145 0.000 2.626 29 V HA -0.271 3.855 4.120 0.009 0.000 0.252 29 V C 2.395 178.486 176.094 -0.005 0.000 1.067 29 V CA 2.131 64.347 62.300 -0.140 0.000 1.081 29 V CB -0.530 31.289 31.823 -0.007 0.000 0.686 29 V HN 0.490 nan 8.190 nan 0.000 0.468 30 E N -0.268 119.931 120.200 -0.001 0.000 2.072 30 E HA -0.107 4.248 4.350 0.009 0.000 0.191 30 E C 1.163 177.692 176.600 -0.118 0.000 0.985 30 E CA 0.439 56.826 56.400 -0.022 0.000 0.801 30 E CB -0.009 29.669 29.700 -0.036 0.000 0.750 30 E HN 0.544 nan 8.360 nan 0.000 0.452 34 N N -0.084 118.506 118.700 -0.183 0.000 2.192 34 N HA -0.237 4.509 4.740 0.009 0.000 0.188 34 N C 1.474 176.930 175.510 -0.090 0.000 1.013 34 N CA 1.662 54.635 53.050 -0.129 0.000 0.863 34 N CB -0.032 38.392 38.487 -0.105 0.000 0.990 34 N HN 0.506 nan 8.380 nan 0.000 0.430 35 Q N 0.606 120.358 119.800 -0.081 0.000 2.020 35 Q HA -0.080 4.266 4.340 0.009 0.000 0.198 35 Q C 2.082 178.054 176.000 -0.046 0.000 0.974 35 Q CA 1.031 56.806 55.803 -0.048 0.000 0.829 35 Q CB 0.190 28.910 28.738 -0.029 0.000 0.894 35 Q HN 0.181 nan 8.270 nan 0.000 0.433 36 V N 1.233 121.109 119.914 -0.063 0.000 2.332 36 V HA -0.308 3.818 4.120 0.009 0.000 0.248 36 V C 2.250 178.308 176.094 -0.059 0.000 1.055 36 V CA 1.729 63.997 62.300 -0.053 0.000 1.038 36 V CB -0.556 31.229 31.823 -0.064 0.000 0.651 36 V HN 0.387 nan 8.190 nan 0.000 0.450 37 I N 0.027 120.546 120.570 -0.085 0.000 2.163 37 I HA -0.281 3.895 4.170 0.009 0.000 0.243 37 I C 2.717 178.802 176.117 -0.053 0.000 1.085 37 I CA 2.028 63.282 61.300 -0.077 0.000 1.347 37 I CB -0.560 37.380 38.000 -0.099 0.000 1.044 37 I HN 0.316 nan 8.210 nan 0.000 0.408 38 S N -0.037 115.634 115.700 -0.049 0.000 2.399 38 S HA -0.168 4.307 4.470 0.009 0.000 0.231 38 S C 2.179 176.764 174.600 -0.024 0.000 1.022 38 S CA 1.870 60.049 58.200 -0.034 0.000 0.983 38 S CB -0.160 63.022 63.200 -0.029 0.000 0.803 38 S HN 0.397 nan 8.310 nan 0.000 0.480 39 S N 1.081 116.768 115.700 -0.021 0.000 2.406 39 S HA 0.116 4.592 4.470 0.009 0.000 0.228 39 S C 1.688 176.277 174.600 -0.018 0.000 1.020 39 S CA 0.864 59.056 58.200 -0.013 0.000 0.965 39 S CB -0.300 62.900 63.200 0.001 0.000 0.798 39 S HN 0.442 nan 8.310 nan 0.000 0.488 40 L N 1.093 122.302 121.223 -0.023 0.000 2.056 40 L HA -0.077 4.269 4.340 0.009 0.000 0.207 40 L C 2.454 179.311 176.870 -0.021 0.000 1.078 40 L CA 0.918 55.744 54.840 -0.023 0.000 0.749 40 L CB -0.370 41.674 42.059 -0.025 0.000 0.901 40 L HN 0.104 nan 8.230 nan 0.000 0.433 41 K N 0.291 120.677 120.400 -0.022 0.000 2.032 41 K HA -0.122 4.204 4.320 0.009 0.000 0.209 41 K C 2.043 178.632 176.600 -0.019 0.000 1.048 41 K CA 1.573 57.848 56.287 -0.019 0.000 0.927 41 K CB -1.114 31.373 32.500 -0.021 0.000 0.712 41 K HN 0.381 nan 8.250 nan 0.000 0.441 42 G N 0.673 109.461 108.800 -0.020 0.000 2.498 42 G HA2 -0.134 3.832 3.960 0.009 0.000 0.219 42 G HA3 -0.134 3.832 3.960 0.009 0.000 0.219 42 G C 1.321 176.207 174.900 -0.024 0.000 1.119 42 G CA 0.820 45.908 45.100 -0.020 0.000 0.766 42 G HN 0.375 nan 8.290 nan 0.000 0.552 43 A N -0.331 122.473 122.820 -0.027 0.000 2.307 43 A HA 0.510 4.836 4.320 0.009 0.000 0.218 43 A C 1.834 179.399 177.584 -0.031 0.000 1.228 43 A CA 1.027 53.043 52.037 -0.035 0.000 0.857 43 A CB -0.399 18.575 19.000 -0.042 0.000 0.897 43 A HN 1.465 nan 8.150 nan 0.000 0.495 44 G N -0.436 108.350 108.800 -0.023 0.000 2.147 44 G HA2 -0.215 3.751 3.960 0.009 0.000 0.244 44 G HA3 -0.215 3.751 3.960 0.009 0.000 0.244 44 G C 0.097 174.990 174.900 -0.012 0.000 1.005 44 G CA 0.343 45.433 45.100 -0.017 0.000 0.713 44 G HN 1.293 nan 8.290 nan 0.000 0.515 45 I N -0.757 119.806 120.570 -0.011 0.000 2.297 45 I HA 0.630 4.806 4.170 0.009 0.000 0.291 45 I C 0.784 176.901 176.117 0.000 0.000 1.033 45 I CA -0.962 60.337 61.300 -0.000 0.000 1.253 45 I CB 0.797 38.801 38.000 0.007 0.000 1.396 45 I HN 0.037 nan 8.210 nan 0.000 0.476 46 E N 4.324 124.527 120.200 0.005 0.000 2.307 46 E HA -0.044 4.311 4.350 0.009 0.000 0.195 46 E C 0.422 177.026 176.600 0.007 0.000 0.975 46 E CA 0.353 56.754 56.400 0.002 0.000 0.878 46 E CB 0.039 29.739 29.700 0.001 0.000 0.845 46 E HN 0.810 nan 8.360 nan 0.000 0.488 47 Q N 1.956 121.766 119.800 0.017 0.000 2.513 47 Q HA 0.183 4.529 4.340 0.009 0.000 0.227 47 Q C -1.075 174.944 176.000 0.031 0.000 1.257 47 Q CA -0.055 55.764 55.803 0.026 0.000 0.915 47 Q CB 0.205 28.964 28.738 0.034 0.000 1.507 47 Q HN -0.245 nan 8.270 nan 0.000 0.543 48 V N 3.941 123.864 119.914 0.016 0.000 2.384 48 V HA 0.381 4.506 4.120 0.009 0.000 0.287 48 V C -0.525 175.571 176.094 0.003 0.000 1.020 48 V CA -0.837 61.464 62.300 0.001 0.000 0.850 48 V CB 1.668 33.478 31.823 -0.022 0.000 0.987 48 V HN 0.719 nan 8.190 nan 0.000 0.436 49 D N 4.237 124.640 120.400 0.004 0.000 2.185 49 D HA 0.604 5.250 4.640 0.009 0.000 0.247 49 D C -0.418 175.851 176.300 -0.051 0.000 1.027 49 D CA -0.159 53.846 54.000 0.009 0.000 0.861 49 D CB 2.603 43.456 40.800 0.089 0.000 1.202 49 D HN 0.331 nan 8.370 nan 0.000 0.453 50 I N 1.715 122.262 120.570 -0.038 0.000 2.354 50 I HA 0.214 4.390 4.170 0.009 0.000 0.292 50 I C -0.638 175.470 176.117 -0.016 0.000 0.989 50 I CA -0.951 60.319 61.300 -0.050 0.000 1.188 50 I CB 1.606 39.569 38.000 -0.061 0.000 1.342 50 I HN 0.010 nan 8.210 nan 0.000 0.457 51 L N 6.621 127.824 121.223 -0.034 0.000 2.295 51 L HA 0.545 4.890 4.340 0.009 0.000 0.281 51 L C -0.398 176.489 176.870 0.028 0.000 1.018 51 L CA 0.384 55.215 54.840 -0.016 0.000 0.841 51 L CB 1.134 43.139 42.059 -0.090 0.000 1.218 51 L HN 0.562 nan 8.230 nan 0.000 0.424 52 S N 5.488 121.223 115.700 0.058 0.000 2.542 52 S HA 0.743 5.219 4.470 0.009 0.000 0.293 52 S C -2.291 172.340 174.600 0.051 0.000 1.089 52 S CA -1.183 57.063 58.200 0.076 0.000 0.961 52 S CB 1.912 65.191 63.200 0.131 0.000 1.062 52 S HN 0.578 nan 8.310 nan 0.000 0.483 53 P HA 0.173 nan 4.420 nan 0.000 0.255 53 P C -0.266 177.056 177.300 0.037 0.000 1.248 53 P CA 0.082 63.200 63.100 0.030 0.000 0.807 53 P CB 0.044 31.753 31.700 0.016 0.000 1.150 54 S N -1.373 114.361 115.700 0.057 0.000 2.547 54 S HA 0.244 4.720 4.470 0.009 0.000 0.270 54 S C 0.495 175.160 174.600 0.108 0.000 1.150 54 S CA -0.385 57.860 58.200 0.075 0.000 0.850 54 S CB 1.311 64.555 63.200 0.073 0.000 1.118 54 S HN -0.145 nan 8.310 nan 0.000 0.461 55 V N -0.221 119.755 119.914 0.103 0.000 3.444 55 V HA 0.219 4.345 4.120 0.009 0.000 0.271 55 V C 0.576 176.751 176.094 0.135 0.000 1.188 55 V CA 0.472 62.833 62.300 0.102 0.000 1.168 55 V CB -1.971 29.894 31.823 0.070 0.000 0.810 55 V HN 0.795 nan 8.190 nan 0.000 0.500 56 Y N 2.422 122.742 120.300 0.034 0.000 2.620 56 Y HA 0.451 5.007 4.550 0.009 0.000 0.330 56 Y C 1.491 177.430 175.900 0.064 0.000 1.186 56 Y CA 0.627 58.747 58.100 0.033 0.000 1.467 56 Y CB 0.381 38.848 38.460 0.012 0.000 1.262 56 Y HN 0.481 nan 8.280 nan 0.000 0.550 57 G N 4.876 113.356 108.800 -0.532 0.000 2.186 57 G HA2 -0.317 3.648 3.960 0.009 0.000 0.266 57 G HA3 -0.317 3.648 3.960 0.009 0.000 0.266 57 G C 0.501 175.348 174.900 -0.089 0.000 0.982 57 G CA 0.866 45.761 45.100 -0.343 0.000 0.670 57 G HN 0.701 nan 8.290 nan 0.000 0.533 58 L N -0.667 120.540 121.223 -0.027 0.000 2.766 58 L HA 0.255 4.601 4.340 0.009 0.000 0.242 58 L C 2.086 178.951 176.870 -0.009 0.000 1.136 58 L CA 0.387 55.226 54.840 -0.002 0.000 0.933 58 L CB 0.249 42.335 42.059 0.045 0.000 1.241 58 L HN 0.111 nan 8.230 nan 0.000 0.522 59 E N 0.978 121.171 120.200 -0.012 0.000 2.171 59 E HA -0.151 4.205 4.350 0.009 0.000 0.197 59 E C 0.296 176.890 176.600 -0.010 0.000 0.997 59 E CA 1.089 57.487 56.400 -0.003 0.000 0.810 59 E CB -0.025 29.676 29.700 0.002 0.000 0.738 59 E HN 0.548 nan 8.360 nan 0.000 0.467 63 E N 1.366 121.542 120.200 -0.039 0.000 2.333 63 E HA 0.261 4.616 4.350 0.009 0.000 0.198 63 E C 0.717 177.293 176.600 -0.040 0.000 1.007 63 E CA 0.917 57.292 56.400 -0.041 0.000 0.845 63 E CB 0.275 29.944 29.700 -0.052 0.000 0.766 63 E HN 0.688 nan 8.360 nan 0.000 0.507 64 A N 0.437 123.233 122.820 -0.041 0.000 2.605 64 A HA 0.488 4.814 4.320 0.009 0.000 0.294 64 A C -0.795 176.775 177.584 -0.023 0.000 1.062 64 A CA -0.776 51.240 52.037 -0.035 0.000 0.682 64 A CB 1.206 20.172 19.000 -0.057 0.000 1.278 64 A HN 0.036 nan 8.150 nan 0.000 0.410 65 R N 1.335 121.832 120.500 -0.005 0.000 2.347 65 R HA 0.462 4.808 4.340 0.009 0.000 0.304 65 R C -0.836 175.469 176.300 0.009 0.000 1.072 65 R CA -0.156 55.948 56.100 0.008 0.000 0.980 65 R CB 0.376 30.692 30.300 0.025 0.000 0.986 65 R HN 0.508 nan 8.270 nan 0.000 0.448 66 V N 6.369 126.288 119.914 0.009 0.000 2.530 66 V HA 0.162 4.288 4.120 0.009 0.000 0.282 66 V C -0.187 175.928 176.094 0.036 0.000 1.048 66 V CA -0.268 62.043 62.300 0.018 0.000 0.997 66 V CB 1.164 32.998 31.823 0.018 0.000 0.987 66 V HN 0.544 nan 8.190 nan 0.000 0.477 67 L N 5.677 126.928 121.223 0.046 0.000 2.381 67 L HA 0.568 4.914 4.340 0.009 0.000 0.274 67 L C -0.463 176.442 176.870 0.058 0.000 0.988 67 L CA -0.166 54.711 54.840 0.061 0.000 0.824 67 L CB 1.631 43.747 42.059 0.095 0.000 1.263 67 L HN 0.523 nan 8.230 nan 0.000 0.410 68 L N 3.535 124.790 121.223 0.053 0.000 2.309 68 L HA 0.622 4.968 4.340 0.009 0.000 0.282 68 L C -1.176 175.722 176.870 0.047 0.000 1.036 68 L CA -0.116 54.753 54.840 0.049 0.000 0.806 68 L CB 1.383 43.467 42.059 0.043 0.000 1.220 68 L HN 0.577 nan 8.230 nan 0.000 0.429 69 D N 2.643 123.069 120.400 0.043 0.000 2.400 69 D HA 0.074 4.719 4.640 0.009 0.000 0.197 69 D C -0.139 176.182 176.300 0.034 0.000 1.295 69 D CA -0.240 53.784 54.000 0.041 0.000 0.878 69 D CB 1.166 41.997 40.800 0.051 0.000 1.659 69 D HN 0.622 nan 8.370 nan 0.000 0.546 70 E N 1.477 121.695 120.200 0.029 0.000 2.442 70 E HA 0.060 4.415 4.350 0.009 0.000 0.195 70 E C 0.245 176.859 176.600 0.024 0.000 1.030 70 E CA 0.145 56.559 56.400 0.023 0.000 0.869 70 E CB 0.618 30.329 29.700 0.018 0.000 0.857 70 E HN 0.279 nan 8.360 nan 0.000 0.505 71 K N 2.259 122.677 120.400 0.030 0.000 2.234 71 K HA 0.003 4.328 4.320 0.009 0.000 0.251 71 K C 0.121 176.747 176.600 0.043 0.000 1.011 71 K CA -0.059 56.248 56.287 0.034 0.000 0.889 71 K CB 0.179 32.702 32.500 0.038 0.000 1.011 71 K HN 0.013 nan 8.250 nan 0.000 0.505 72 D N 0.103 120.535 120.400 0.053 0.000 2.361 72 D HA -0.075 4.571 4.640 0.009 0.000 0.239 72 D C 0.969 177.325 176.300 0.093 0.000 1.200 72 D CA -0.514 53.536 54.000 0.082 0.000 0.915 72 D CB 0.442 41.299 40.800 0.095 0.000 1.170 72 D HN 0.330 nan 8.370 nan 0.000 0.444 73 L N 1.196 122.496 121.223 0.128 0.000 1.976 73 L HA -0.297 4.048 4.340 0.009 0.000 0.223 73 L C 1.579 178.482 176.870 0.054 0.000 1.081 73 L CA 2.108 56.982 54.840 0.057 0.000 0.784 73 L CB -1.133 40.936 42.059 0.017 0.000 0.896 73 L HN 0.472 nan 8.230 nan 0.000 0.438 74 N N -0.336 118.434 118.700 0.117 0.000 2.104 74 N HA -0.198 4.547 4.740 0.009 0.000 0.190 74 N C 1.778 177.347 175.510 0.098 0.000 1.024 74 N CA 1.620 54.749 53.050 0.132 0.000 0.853 74 N CB -0.329 38.250 38.487 0.153 0.000 1.008 74 N HN 0.545 nan 8.380 nan 0.000 0.424 75 E N 0.908 121.158 120.200 0.083 0.000 2.021 75 E HA -0.185 4.171 4.350 0.009 0.000 0.200 75 E C 1.960 178.601 176.600 0.067 0.000 1.015 75 E CA 1.392 57.831 56.400 0.066 0.000 0.824 75 E CB -0.176 29.558 29.700 0.057 0.000 0.762 75 E HN 0.340 nan 8.360 nan 0.000 0.454 76 A N 0.969 123.826 122.820 0.062 0.000 1.927 76 A HA -0.217 4.108 4.320 0.009 0.000 0.220 76 A C 2.196 179.832 177.584 0.087 0.000 1.185 76 A CA 1.472 53.548 52.037 0.064 0.000 0.639 76 A CB -0.700 18.324 19.000 0.041 0.000 0.820 76 A HN 0.211 nan 8.150 nan 0.000 0.451 77 L N -0.833 120.430 121.223 0.066 0.000 2.179 77 L HA -0.096 4.250 4.340 0.009 0.000 0.208 77 L C 2.237 179.196 176.870 0.150 0.000 1.096 77 L CA 0.713 55.599 54.840 0.076 0.000 0.779 77 L CB -0.447 41.626 42.059 0.024 0.000 0.922 77 L HN 0.380 nan 8.230 nan 0.000 0.443 78 N N 0.322 119.095 118.700 0.120 0.000 2.171 78 N HA -0.172 4.574 4.740 0.009 0.000 0.184 78 N C 1.853 177.420 175.510 0.095 0.000 1.021 78 N CA 0.940 54.052 53.050 0.104 0.000 0.854 78 N CB -0.190 38.339 38.487 0.071 0.000 0.994 78 N HN 0.285 nan 8.380 nan 0.000 0.426 79 R N 0.175 120.729 120.500 0.090 0.000 2.094 79 R HA -0.221 4.124 4.340 0.009 0.000 0.239 79 R C 2.212 178.563 176.300 0.085 0.000 1.137 79 R CA 1.496 57.640 56.100 0.073 0.000 0.943 79 R CB -0.775 29.564 30.300 0.065 0.000 0.850 79 R HN 0.252 nan 8.270 nan 0.000 0.433 80 Y N 0.991 121.297 120.300 0.011 0.000 2.128 80 Y HA -0.231 4.324 4.550 0.009 0.000 0.284 80 Y C 2.027 177.931 175.900 0.005 0.000 1.154 80 Y CA 2.024 60.127 58.100 0.006 0.000 1.149 80 Y CB -0.151 38.311 38.460 0.002 0.000 0.976 80 Y HN 0.086 nan 8.280 nan 0.000 0.505 81 L N -0.150 121.220 121.223 0.245 0.000 1.994 81 L HA -0.267 4.079 4.340 0.009 0.000 0.208 81 L C 2.488 179.374 176.870 0.028 0.000 1.071 81 L CA 1.799 56.731 54.840 0.154 0.000 0.745 81 L CB -0.682 41.478 42.059 0.168 0.000 0.892 81 L HN 0.179 nan 8.230 nan 0.000 0.431 82 K N 0.600 121.014 120.400 0.023 0.000 2.023 82 K HA -0.296 4.029 4.320 0.009 0.000 0.227 82 K C 1.829 178.395 176.600 -0.057 0.000 1.054 82 K CA 2.470 58.751 56.287 -0.011 0.000 0.977 82 K CB -0.160 32.338 32.500 -0.004 0.000 0.733 82 K HN 0.287 nan 8.250 nan 0.000 0.451 83 E N -0.145 119.991 120.200 -0.106 0.000 2.347 83 E HA -0.005 4.351 4.350 0.009 0.000 0.196 83 E C 0.072 176.556 176.600 -0.193 0.000 1.008 83 E CA 0.225 56.536 56.400 -0.147 0.000 0.852 83 E CB 0.043 29.640 29.700 -0.172 0.000 0.783 83 E HN 0.398 nan 8.360 nan 0.000 0.505 84 A N 2.310 124.988 122.820 -0.235 0.000 2.540 84 A HA -0.050 4.276 4.320 0.009 0.000 0.239 84 A C 0.444 177.965 177.584 -0.103 0.000 1.061 84 A CA 0.235 52.152 52.037 -0.200 0.000 0.758 84 A CB -0.001 18.921 19.000 -0.130 0.000 0.991 84 A HN 0.284 nan 8.150 nan 0.000 0.502 85 E N 1.888 122.037 120.200 -0.085 0.000 3.575 85 E HA 0.299 4.655 4.350 0.009 0.000 0.201 85 E C -0.543 176.035 176.600 -0.037 0.000 0.999 85 E CA -0.256 56.112 56.400 -0.053 0.000 1.315 85 E CB 0.075 29.746 29.700 -0.049 0.000 1.146 85 E HN 0.798 nan 8.360 nan 0.000 0.453 86 E N -0.123 120.056 120.200 -0.036 0.000 2.470 86 E HA 0.208 4.564 4.350 0.009 0.000 0.287 86 E C -3.254 173.325 176.600 -0.034 0.000 1.126 86 E CA -1.699 54.689 56.400 -0.020 0.000 0.902 86 E CB 0.673 30.372 29.700 -0.001 0.000 1.196 86 E HN -0.185 nan 8.360 nan 0.000 0.430 87 P HA 0.049 nan 4.420 nan 0.000 0.267 87 P C -0.769 176.451 177.300 -0.133 0.000 1.201 87 P CA -0.182 62.807 63.100 -0.184 0.000 0.775 87 P CB 0.553 32.117 31.700 -0.227 0.000 0.854 88 V N 3.844 123.608 119.914 -0.250 0.000 2.487 88 V HA 0.288 4.413 4.120 0.009 0.000 0.298 88 V C -0.258 175.769 176.094 -0.111 0.000 1.028 88 V CA -0.596 61.661 62.300 -0.073 0.000 0.860 88 V CB 1.636 33.490 31.823 0.053 0.000 0.991 88 V HN 0.327 nan 8.190 nan 0.000 0.427 89 L N 7.068 128.332 121.223 0.069 0.000 2.264 89 L HA 0.565 4.911 4.340 0.009 0.000 0.287 89 L C -0.195 176.682 176.870 0.012 0.000 1.039 89 L CA 0.207 55.119 54.840 0.120 0.000 0.829 89 L CB 0.638 42.834 42.059 0.228 0.000 1.211 89 L HN 0.524 nan 8.230 nan 0.000 0.427 90 I N 6.525 127.083 120.570 -0.020 0.000 2.421 90 I HA 0.257 4.433 4.170 0.009 0.000 0.291 90 I C -0.125 175.971 176.117 -0.035 0.000 1.089 90 I CA -0.222 61.039 61.300 -0.066 0.000 1.354 90 I CB 0.257 38.239 38.000 -0.031 0.000 1.413 90 I HN 0.374 nan 8.210 nan 0.000 0.513 94 D N 0.606 120.985 120.400 -0.036 0.000 2.755 94 D HA 0.363 5.008 4.640 0.009 0.000 0.257 94 D C -0.129 176.148 176.300 -0.038 0.000 1.291 94 D CA -0.126 53.839 54.000 -0.058 0.000 0.836 94 D CB -0.386 40.392 40.800 -0.038 0.000 1.059 94 D HN 0.342 nan 8.370 nan 0.000 0.486 95 L N 1.274 122.478 121.223 -0.030 0.000 2.581 95 L HA 0.327 4.673 4.340 0.009 0.000 0.241 95 L C -1.760 175.116 176.870 0.011 0.000 1.265 95 L CA -1.355 53.481 54.840 -0.008 0.000 0.954 95 L CB 1.690 43.746 42.059 -0.005 0.000 1.269 95 L HN -0.160 nan 8.230 nan 0.000 0.475 96 P HA 0.001 nan 4.420 nan 0.000 0.245 96 P C 1.068 178.420 177.300 0.086 0.000 1.212 96 P CA 0.561 63.690 63.100 0.048 0.000 0.774 96 P CB 0.542 32.286 31.700 0.074 0.000 0.999 97 L N -1.347 119.932 121.223 0.093 0.000 2.585 97 L HA 0.169 4.514 4.340 0.009 0.000 0.226 97 L C 1.062 178.042 176.870 0.184 0.000 1.113 97 L CA -0.489 54.431 54.840 0.133 0.000 0.876 97 L CB -0.193 41.940 42.059 0.123 0.000 1.072 97 L HN -0.011 nan 8.230 nan 0.000 0.468 98 L N 1.486 122.801 121.223 0.153 0.000 2.462 98 L HA 0.087 4.433 4.340 0.009 0.000 0.272 98 L C 0.661 177.694 176.870 0.273 0.000 1.166 98 L CA 0.365 55.358 54.840 0.255 0.000 0.880 98 L CB 0.757 42.883 42.059 0.111 0.000 1.142 98 L HN 0.134 nan 8.230 nan 0.000 0.473 99 S N 4.061 119.972 115.700 0.351 0.000 2.681 99 S HA 0.629 5.105 4.470 0.009 0.000 0.299 99 S C -1.979 172.607 174.600 -0.024 0.000 1.113 99 S CA -1.268 56.938 58.200 0.011 0.000 1.013 99 S CB 1.500 64.578 63.200 -0.203 0.000 1.076 99 S HN 0.520 nan 8.310 nan 0.000 0.534 100 P HA -0.145 nan 4.420 nan 0.000 0.216 100 P C 0.933 178.191 177.300 -0.070 0.000 1.154 100 P CA 1.505 64.578 63.100 -0.046 0.000 0.865 100 P CB 0.027 31.701 31.700 -0.043 0.000 0.789 101 E N -1.984 118.143 120.200 -0.121 0.000 2.051 101 E HA -0.198 4.158 4.350 0.009 0.000 0.192 101 E C 2.062 178.609 176.600 -0.087 0.000 0.991 101 E CA 1.197 57.524 56.400 -0.122 0.000 0.799 101 E CB -1.124 28.482 29.700 -0.157 0.000 0.748 101 E HN 0.441 nan 8.360 nan 0.000 0.449 102 H N -0.025 119.064 119.070 0.032 0.000 2.319 102 H HA -0.125 4.437 4.556 0.010 0.000 0.299 102 H C 2.379 177.615 175.328 -0.152 0.000 1.092 102 H CA 1.593 57.656 56.048 0.025 0.000 1.302 102 H CB -0.693 29.119 29.762 0.083 0.000 1.373 102 H HN 0.299 nan 8.280 nan 0.000 0.497 103 I N 0.939 121.509 120.570 0.001 0.000 2.252 103 I HA -0.183 3.992 4.170 0.009 0.000 0.245 103 I C 2.046 178.069 176.117 -0.157 0.000 1.102 103 I CA 1.417 62.667 61.300 -0.084 0.000 1.385 103 I CB -0.175 37.798 38.000 -0.043 0.000 1.064 103 I HN -0.065 nan 8.210 nan 0.000 0.414 104 K N 0.808 121.135 120.400 -0.121 0.000 2.044 104 K HA -0.248 4.078 4.320 0.009 0.000 0.210 104 K C 2.078 178.569 176.600 -0.182 0.000 1.049 104 K CA 2.417 58.622 56.287 -0.137 0.000 0.927 104 K CB -0.456 31.992 32.500 -0.086 0.000 0.713 104 K HN 0.583 nan 8.250 nan 0.000 0.443 105 E N 0.677 120.779 120.200 -0.164 0.000 2.072 105 E HA -0.074 4.282 4.350 0.009 0.000 0.190 105 E C 2.170 178.583 176.600 -0.312 0.000 0.982 105 E CA 0.545 56.859 56.400 -0.142 0.000 0.803 105 E CB -0.109 29.620 29.700 0.049 0.000 0.755 105 E HN 0.228 nan 8.360 nan 0.000 0.453 106 I N 1.415 121.656 120.570 -0.547 0.000 2.091 106 I HA -0.314 3.861 4.170 0.009 0.000 0.239 106 I C 2.394 178.184 176.117 -0.546 0.000 1.061 106 I CA 1.678 62.647 61.300 -0.552 0.000 1.317 106 I CB -0.349 37.357 38.000 -0.490 0.000 1.031 106 I HN 0.118 nan 8.210 nan 0.000 0.401 107 S N -1.139 114.147 115.700 -0.691 0.000 2.603 107 S HA 0.072 4.548 4.470 0.009 0.000 0.220 107 S C 1.368 175.399 174.600 -0.948 0.000 0.967 107 S CA 0.266 57.653 58.200 -1.355 0.000 0.920 107 S CB -0.005 62.672 63.200 -0.872 0.000 0.773 107 S HN 0.260 nan 8.310 nan 0.000 0.529 108 S N 1.475 116.879 115.700 -0.493 0.000 2.572 108 S HA 0.202 4.678 4.470 0.009 0.000 0.228 108 S C 0.645 175.151 174.600 -0.156 0.000 0.963 108 S CA -0.246 57.803 58.200 -0.252 0.000 0.939 108 S CB 0.167 63.276 63.200 -0.152 0.000 0.804 108 S HN 0.676 nan 8.310 nan 0.000 0.480 109 T N 1.761 116.204 114.554 -0.185 0.000 2.906 109 T HA 0.021 4.376 4.350 0.009 0.000 0.320 109 T C 0.870 175.585 174.700 0.025 0.000 1.088 109 T CA 0.427 62.508 62.100 -0.032 0.000 1.120 109 T CB 0.494 69.389 68.868 0.046 0.000 1.000 109 T HN 0.330 nan 8.240 nan 0.000 0.550 110 E N 1.423 121.646 120.200 0.038 0.000 2.481 110 E HA 0.108 4.463 4.350 0.009 0.000 0.198 110 E C 0.235 176.866 176.600 0.052 0.000 1.027 110 E CA -0.117 56.308 56.400 0.041 0.000 0.900 110 E CB 0.485 30.199 29.700 0.023 0.000 0.993 110 E HN 0.360 nan 8.360 nan 0.000 0.482 111 K N 0.510 120.950 120.400 0.067 0.000 2.209 111 K HA 0.111 4.437 4.320 0.009 0.000 0.238 111 K C 0.648 177.301 176.600 0.089 0.000 1.028 111 K CA -0.197 56.129 56.287 0.064 0.000 0.935 111 K CB 0.487 33.022 32.500 0.059 0.000 1.162 111 K HN -0.199 nan 8.250 nan 0.000 0.485 112 D N -0.494 119.943 120.400 0.061 0.000 2.194 112 D HA -0.050 4.595 4.640 0.009 0.000 0.204 112 D C 0.027 176.307 176.300 -0.034 0.000 0.964 112 D CA 0.769 54.779 54.000 0.017 0.000 0.846 112 D CB 0.298 41.103 40.800 0.008 0.000 0.962 112 D HN 0.113 nan 8.370 nan 0.000 0.490 113 V N 0.065 119.992 119.914 0.022 0.000 2.686 113 V HA 0.436 4.562 4.120 0.009 0.000 0.306 113 V C -1.516 174.651 176.094 0.122 0.000 1.065 113 V CA -0.960 61.324 62.300 -0.026 0.000 0.894 113 V CB 2.097 33.764 31.823 -0.259 0.000 1.004 113 V HN 0.138 nan 8.190 nan 0.000 0.424 114 C N 7.758 127.149 119.300 0.151 0.000 2.345 114 C HA 0.761 5.226 4.460 0.009 0.000 0.323 114 C C -0.369 174.701 174.990 0.133 0.000 1.276 114 C CA -0.620 58.501 59.018 0.172 0.000 1.543 114 C CB -0.082 27.745 27.740 0.146 0.000 2.211 114 C HN 1.001 nan 8.230 nan 0.000 0.493 115 I N 6.691 127.370 120.570 0.181 0.000 2.389 115 I HA 0.568 4.744 4.170 0.009 0.000 0.288 115 I C -0.817 175.497 176.117 0.328 0.000 0.999 115 I CA -0.261 61.152 61.300 0.188 0.000 1.129 115 I CB 1.482 39.526 38.000 0.074 0.000 1.288 115 I HN 0.485 nan 8.210 nan 0.000 0.444 116 V N 9.978 130.055 119.914 0.271 0.000 2.350 116 V HA 0.429 4.555 4.120 0.009 0.000 0.276 116 V C -2.027 174.205 176.094 0.229 0.000 1.028 116 V CA -1.499 60.956 62.300 0.257 0.000 0.860 116 V CB 1.043 32.974 31.823 0.180 0.000 0.990 116 V HN 0.624 nan 8.190 nan 0.000 0.453 117 P HA 0.312 nan 4.420 nan 0.000 0.277 117 P C 0.055 177.300 177.300 -0.093 0.000 1.240 117 P CA 0.154 63.182 63.100 -0.119 0.000 0.798 117 P CB 1.587 32.811 31.700 -0.793 0.000 0.979 118 G N 1.160 109.924 108.800 -0.061 0.000 2.705 118 G HA2 0.348 4.313 3.960 0.009 0.000 0.299 118 G HA3 0.348 4.313 3.960 0.009 0.000 0.299 118 G C -0.647 174.191 174.900 -0.104 0.000 1.315 118 G CA -0.811 44.250 45.100 -0.066 0.000 1.045 118 G HN 0.533 nan 8.290 nan 0.000 0.517 119 K N -0.705 119.643 120.400 -0.087 0.000 2.469 119 K HA 0.333 4.659 4.320 0.009 0.000 0.274 119 K C 1.216 177.788 176.600 -0.047 0.000 0.983 119 K CA 1.036 57.274 56.287 -0.081 0.000 0.974 119 K CB 0.090 32.550 32.500 -0.067 0.000 0.913 119 K HN 1.253 nan 8.250 nan 0.000 0.493 120 G N 2.040 110.813 108.800 -0.045 0.000 2.168 120 G HA2 -0.257 3.708 3.960 0.009 0.000 0.257 120 G HA3 -0.257 3.708 3.960 0.009 0.000 0.257 120 G C 0.714 175.613 174.900 -0.002 0.000 0.997 120 G CA 0.561 45.652 45.100 -0.016 0.000 0.708 120 G HN 1.467 nan 8.290 nan 0.000 0.520 121 G N -1.991 106.794 108.800 -0.025 0.000 2.143 121 G HA2 0.185 4.150 3.960 0.009 0.000 0.249 121 G HA3 0.185 4.150 3.960 0.009 0.000 0.249 121 G C 1.405 176.350 174.900 0.074 0.000 0.981 121 G CA 0.944 46.059 45.100 0.025 0.000 0.665 121 G HN 2.064 nan 8.290 nan 0.000 0.528 122 G N -1.183 107.649 108.800 0.054 0.000 2.563 122 G HA2 0.593 4.558 3.960 0.009 0.000 0.283 122 G HA3 0.593 4.558 3.960 0.009 0.000 0.283 122 G C -0.166 174.827 174.900 0.155 0.000 1.309 122 G CA 0.540 45.701 45.100 0.101 0.000 1.022 122 G HN 0.712 nan 8.290 nan 0.000 0.501 123 T N 0.641 115.315 114.554 0.200 0.000 2.847 123 T HA 0.266 4.622 4.350 0.009 0.000 0.291 123 T C 0.596 175.454 174.700 0.262 0.000 0.998 123 T CA -0.587 61.668 62.100 0.258 0.000 0.967 123 T CB 1.622 70.625 68.868 0.225 0.000 0.954 123 T HN 0.356 nan 8.240 nan 0.000 0.441 124 N N 1.767 120.572 118.700 0.174 0.000 2.336 124 N HA 0.294 5.040 4.740 0.009 0.000 0.177 124 N C 0.285 175.860 175.510 0.108 0.000 1.018 124 N CA 0.266 53.385 53.050 0.115 0.000 0.878 124 N CB 0.370 38.888 38.487 0.051 0.000 0.997 124 N HN 0.770 nan 8.380 nan 0.000 0.433 125 A N 0.049 122.943 122.820 0.123 0.000 2.488 125 A HA 0.633 4.959 4.320 0.009 0.000 0.298 125 A C -1.882 175.760 177.584 0.096 0.000 1.044 125 A CA -0.435 51.656 52.037 0.090 0.000 0.693 125 A CB 1.338 20.368 19.000 0.050 0.000 1.272 125 A HN 0.045 nan 8.150 nan 0.000 0.402 126 L N 2.253 123.518 121.223 0.070 0.000 2.415 126 L HA 0.569 4.915 4.340 0.009 0.000 0.268 126 L C -1.448 175.439 176.870 0.028 0.000 0.984 126 L CA -0.444 54.398 54.840 0.003 0.000 0.853 126 L CB 0.983 43.003 42.059 -0.065 0.000 1.215 126 L HN 0.645 nan 8.230 nan 0.000 0.419 127 F N 6.091 125.977 119.950 -0.107 0.000 2.404 127 F HA 0.611 5.143 4.527 0.008 0.000 0.358 127 F C -0.288 175.416 175.800 -0.160 0.000 1.120 127 F CA -0.449 57.486 58.000 -0.108 0.000 1.144 127 F CB 0.538 39.484 39.000 -0.090 0.000 1.133 127 F HN 0.316 nan 8.300 nan 0.000 0.495 128 I N 7.463 127.560 120.570 -0.788 0.000 2.411 128 I HA 0.249 4.425 4.170 0.009 0.000 0.284 128 I C 0.676 176.330 176.117 -0.773 0.000 1.012 128 I CA -0.462 60.440 61.300 -0.665 0.000 1.119 128 I CB 1.831 39.554 38.000 -0.462 0.000 1.261 128 I HN 0.586 nan 8.210 nan 0.000 0.448 129 K N 3.012 123.058 120.400 -0.590 0.000 2.155 129 K HA 0.099 4.424 4.320 0.009 0.000 0.203 129 K C 0.294 176.775 176.600 -0.199 0.000 1.052 129 K CA 0.957 57.024 56.287 -0.367 0.000 0.948 129 K CB 0.205 32.620 32.500 -0.142 0.000 0.728 129 K HN 0.514 nan 8.250 nan 0.000 0.448 130 N N 1.161 119.769 118.700 -0.155 0.000 3.112 130 N HA 0.117 4.863 4.740 0.009 0.000 0.270 130 N C -2.397 173.095 175.510 -0.029 0.000 1.385 130 N CA -1.169 51.841 53.050 -0.068 0.000 0.986 130 N CB 1.280 39.753 38.487 -0.023 0.000 1.261 130 N HN 0.010 nan 8.380 nan 0.000 0.495 131 P HA -0.135 nan 4.420 nan 0.000 0.218 131 P C 1.211 178.538 177.300 0.045 0.000 1.146 131 P CA 1.231 64.340 63.100 0.014 0.000 0.813 131 P CB 0.211 31.910 31.700 -0.003 0.000 0.778 132 S N -1.216 114.495 115.700 0.019 0.000 2.481 132 S HA -0.007 4.469 4.470 0.009 0.000 0.231 132 S C 1.778 176.399 174.600 0.035 0.000 0.996 132 S CA 0.693 58.904 58.200 0.019 0.000 0.942 132 S CB -0.479 62.723 63.200 0.002 0.000 0.768 132 S HN 0.023 nan 8.310 nan 0.000 0.520 133 K N -0.109 120.327 120.400 0.059 0.000 2.367 133 K HA 0.344 4.670 4.320 0.009 0.000 0.194 133 K C -0.788 175.889 176.600 0.127 0.000 1.027 133 K CA -0.027 56.305 56.287 0.075 0.000 1.075 133 K CB 0.136 32.676 32.500 0.067 0.000 0.845 133 K HN 0.509 nan 8.250 nan 0.000 0.529 134 Y N 0.533 120.821 120.300 -0.020 0.000 2.485 134 Y HA 0.379 4.934 4.550 0.008 0.000 0.345 134 Y C -0.390 175.508 175.900 -0.003 0.000 0.998 134 Y CA -1.200 56.888 58.100 -0.020 0.000 1.059 134 Y CB 1.344 39.779 38.460 -0.043 0.000 1.234 134 Y HN -0.187 nan 8.280 nan 0.000 0.461 135 R N 4.248 124.426 120.500 -0.538 0.000 2.795 135 R HA 0.815 5.161 4.340 0.009 0.000 0.275 135 R C -1.878 174.175 176.300 -0.412 0.000 0.981 135 R CA -0.806 55.115 56.100 -0.297 0.000 0.917 135 R CB 1.813 31.994 30.300 -0.197 0.000 1.202 135 R HN 0.602 nan 8.270 nan 0.000 0.469 136 V N -0.569 119.317 119.914 -0.047 0.000 3.074 136 V HA 0.710 4.836 4.120 0.009 0.000 0.314 136 V C -0.917 175.268 176.094 0.153 0.000 1.117 136 V CA -0.870 61.534 62.300 0.174 0.000 1.014 136 V CB 1.992 34.006 31.823 0.317 0.000 1.057 136 V HN 0.933 nan 8.190 nan 0.000 0.438 137 K N 1.810 122.291 120.400 0.135 0.000 2.865 137 K HA 0.376 4.701 4.320 0.009 0.000 0.259 137 K C -1.765 174.722 176.600 -0.189 0.000 1.236 137 K CA -0.444 55.820 56.287 -0.038 0.000 1.024 137 K CB 0.694 33.111 32.500 -0.138 0.000 1.344 137 K HN 0.808 nan 8.250 nan 0.000 0.558 138 Y N 1.361 121.638 120.300 -0.037 0.000 2.296 138 Y HA 0.244 4.800 4.550 0.011 0.000 0.343 138 Y C 0.119 175.924 175.900 -0.159 0.000 1.292 138 Y CA 0.957 58.957 58.100 -0.167 0.000 1.490 138 Y CB 0.373 38.634 38.460 -0.331 0.000 1.359 138 Y HN 0.346 nan 8.280 nan 0.000 0.599 139 Y N -1.910 118.492 120.300 0.170 0.000 2.511 139 Y HA 0.070 4.626 4.550 0.009 0.000 0.091 139 Y C 0.865 176.775 175.900 0.017 0.000 1.707 139 Y CA 0.153 58.303 58.100 0.083 0.000 1.417 139 Y CB -1.459 37.041 38.460 0.066 0.000 2.062 139 Y HN 1.047 nan 8.280 nan 0.000 0.255 140 G N 0.209 109.133 108.800 0.206 0.000 2.594 140 G HA2 -0.272 3.693 3.960 0.009 0.000 0.297 140 G HA3 -0.272 3.693 3.960 0.009 0.000 0.297 140 G C 0.468 175.397 174.900 0.048 0.000 1.273 140 G CA 0.440 45.594 45.100 0.091 0.000 0.974 140 G HN 1.812 nan 8.290 nan 0.000 0.552 141 S N 0.837 116.543 115.700 0.009 0.000 3.983 141 S HA 0.420 4.895 4.470 0.009 0.000 0.194 141 S C 1.856 176.415 174.600 -0.068 0.000 1.464 141 S CA 0.882 59.080 58.200 -0.004 0.000 1.021 141 S CB -0.762 62.437 63.200 -0.002 0.000 1.424 141 S HN 1.613 nan 8.310 nan 0.000 0.473 142 S N 2.213 117.855 115.700 -0.097 0.000 2.414 142 S HA -0.068 4.407 4.470 0.009 0.000 0.227 142 S C 1.521 175.959 174.600 -0.271 0.000 1.022 142 S CA 0.166 58.177 58.200 -0.315 0.000 0.958 142 S CB -0.619 62.363 63.200 -0.362 0.000 0.797 142 S HN 0.689 nan 8.310 nan 0.000 0.493 143 F N 2.775 122.639 119.950 -0.143 0.000 2.046 143 F HA 0.016 4.547 4.527 0.006 0.000 0.297 143 F C 1.927 177.664 175.800 -0.105 0.000 1.123 143 F CA 1.524 59.487 58.000 -0.061 0.000 1.199 143 F CB -0.538 38.449 39.000 -0.021 0.000 0.972 143 F HN 0.140 nan 8.300 nan 0.000 0.474 144 L N -0.112 121.066 121.223 -0.075 0.000 2.056 144 L HA -0.213 4.133 4.340 0.009 0.000 0.207 144 L C 2.452 179.158 176.870 -0.274 0.000 1.078 144 L CA 1.815 56.530 54.840 -0.208 0.000 0.749 144 L CB -1.339 40.709 42.059 -0.019 0.000 0.901 144 L HN 0.280 nan 8.230 nan 0.000 0.433 145 T N -3.267 111.133 114.554 -0.257 0.000 2.803 145 T HA -0.243 4.113 4.350 0.009 0.000 0.269 145 T C 1.583 176.071 174.700 -0.352 0.000 1.052 145 T CA 1.578 63.499 62.100 -0.298 0.000 1.136 145 T CB -0.656 68.052 68.868 -0.267 0.000 0.864 145 T HN 0.458 nan 8.240 nan 0.000 0.467 146 H N -0.316 118.580 119.070 -0.291 0.000 2.423 146 H HA 0.068 4.630 4.556 0.009 0.000 0.297 146 H C 2.464 177.578 175.328 -0.357 0.000 1.075 146 H CA 1.084 56.975 56.048 -0.262 0.000 1.342 146 H CB -0.298 29.328 29.762 -0.228 0.000 1.395 146 H HN 0.366 nan 8.280 nan 0.000 0.530 147 C N 0.180 119.171 119.300 -0.514 0.000 2.446 147 C HA -0.117 4.349 4.460 0.009 0.000 0.277 147 C C 3.006 177.677 174.990 -0.531 0.000 1.275 147 C CA 1.409 59.865 59.018 -0.937 0.000 1.727 147 C CB -0.649 26.466 27.740 -1.041 0.000 2.010 147 C HN 0.704 nan 8.230 nan 0.000 0.486 148 S N 0.736 116.260 115.700 -0.293 0.000 2.436 148 S HA 0.029 4.505 4.470 0.009 0.000 0.228 148 S C 1.566 176.101 174.600 -0.109 0.000 1.014 148 S CA 0.928 59.041 58.200 -0.145 0.000 0.950 148 S CB -0.690 62.453 63.200 -0.095 0.000 0.784 148 S HN 0.603 nan 8.310 nan 0.000 0.504 149 I N 2.610 123.095 120.570 -0.143 0.000 2.208 149 I HA -0.205 3.970 4.170 0.009 0.000 0.245 149 I C 3.050 179.151 176.117 -0.027 0.000 1.097 149 I CA 1.169 62.377 61.300 -0.153 0.000 1.363 149 I CB -0.731 37.078 38.000 -0.318 0.000 1.051 149 I HN 0.410 nan 8.210 nan 0.000 0.413 150 A N 1.068 123.952 122.820 0.106 0.000 1.851 150 A HA -0.287 4.038 4.320 0.009 0.000 0.216 150 A C 2.493 180.182 177.584 0.174 0.000 1.195 150 A CA 3.099 55.294 52.037 0.263 0.000 0.622 150 A CB -1.409 17.667 19.000 0.126 0.000 0.831 150 A HN 0.533 nan 8.150 nan 0.000 0.444 151 T N -2.057 112.579 114.554 0.137 0.000 2.612 151 T HA -0.179 4.176 4.350 0.009 0.000 0.259 151 T C 1.403 176.146 174.700 0.071 0.000 1.065 151 T CA 1.636 63.819 62.100 0.139 0.000 1.167 151 T CB -0.985 67.983 68.868 0.167 0.000 0.863 151 T HN 0.333 nan 8.240 nan 0.000 0.407 152 D N 1.759 122.179 120.400 0.032 0.000 2.432 152 D HA -0.100 4.545 4.640 0.009 0.000 0.200 152 D C 1.486 177.792 176.300 0.009 0.000 1.021 152 D CA 1.593 55.597 54.000 0.006 0.000 0.936 152 D CB -0.459 40.325 40.800 -0.026 0.000 0.881 152 D HN 0.505 nan 8.370 nan 0.000 0.459 153 S N -1.378 114.338 115.700 0.027 0.000 2.588 153 S HA 0.396 4.872 4.470 0.009 0.000 0.245 153 S C 1.160 175.798 174.600 0.063 0.000 1.021 153 S CA 0.084 58.307 58.200 0.037 0.000 1.006 153 S CB 0.919 64.143 63.200 0.041 0.000 0.830 153 S HN 0.392 nan 8.310 nan 0.000 0.468 154 G N 2.666 111.503 108.800 0.061 0.000 2.321 154 G HA2 -0.248 3.717 3.960 0.009 0.000 0.287 154 G HA3 -0.248 3.717 3.960 0.009 0.000 0.287 154 G C -0.220 174.724 174.900 0.073 0.000 1.018 154 G CA 0.118 45.253 45.100 0.059 0.000 0.855 154 G HN 0.534 nan 8.290 nan 0.000 0.507 155 Q N 0.450 120.315 119.800 0.107 0.000 2.309 155 Q HA 0.489 4.835 4.340 0.009 0.000 0.264 155 Q C -0.429 175.660 176.000 0.147 0.000 1.008 155 Q CA -0.777 55.094 55.803 0.114 0.000 0.853 155 Q CB 2.103 30.922 28.738 0.134 0.000 1.314 155 Q HN 0.553 nan 8.270 nan 0.000 0.448 156 D N 0.914 121.378 120.400 0.106 0.000 2.332 156 D HA 0.589 5.235 4.640 0.009 0.000 0.252 156 D C -0.479 175.912 176.300 0.152 0.000 1.050 156 D CA -0.553 53.499 54.000 0.086 0.000 0.970 156 D CB 0.845 41.635 40.800 -0.017 0.000 1.141 156 D HN 0.417 nan 8.370 nan 0.000 0.485 157 F N -2.600 117.357 119.950 0.011 0.000 2.601 157 F HA 0.548 5.079 4.527 0.007 0.000 0.309 157 F C -0.683 175.135 175.800 0.031 0.000 1.089 157 F CA -1.180 56.824 58.000 0.007 0.000 0.940 157 F CB 1.703 40.694 39.000 -0.015 0.000 1.273 157 F HN 0.267 nan 8.300 nan 0.000 0.450 158 E N 2.984 123.298 120.200 0.191 0.000 2.175 158 E HA 0.391 4.747 4.350 0.009 0.000 0.278 158 E C -0.899 175.889 176.600 0.314 0.000 0.969 158 E CA -1.004 55.493 56.400 0.161 0.000 0.796 158 E CB 1.310 31.099 29.700 0.148 0.000 1.104 158 E HN 0.557 nan 8.360 nan 0.000 0.395 159 I N 4.746 125.501 120.570 0.309 0.000 2.322 159 I HA 0.042 4.217 4.170 0.009 0.000 0.292 159 I C -0.118 176.174 176.117 0.291 0.000 1.060 159 I CA -0.359 61.160 61.300 0.365 0.000 1.309 159 I CB -0.774 37.468 38.000 0.403 0.000 1.415 159 I HN 0.504 nan 8.210 nan 0.000 0.492 160 Y N 5.745 126.139 120.300 0.157 0.000 2.436 160 Y HA 0.145 4.702 4.550 0.011 0.000 0.336 160 Y C 0.356 176.296 175.900 0.066 0.000 1.049 160 Y CA -0.418 57.738 58.100 0.093 0.000 1.294 160 Y CB 0.490 38.995 38.460 0.074 0.000 1.179 160 Y HN 0.563 nan 8.280 nan 0.000 0.520 161 D N 4.289 124.463 120.400 -0.377 0.000 2.485 161 D HA 0.199 4.845 4.640 0.009 0.000 0.221 161 D C -1.236 174.853 176.300 -0.351 0.000 1.112 161 D CA 0.023 53.881 54.000 -0.237 0.000 0.911 161 D CB 0.305 41.021 40.800 -0.139 0.000 1.019 161 D HN 0.349 nan 8.370 nan 0.000 0.516 162 S N 4.028 119.578 115.700 -0.250 0.000 2.614 162 S HA 0.435 4.911 4.470 0.009 0.000 0.288 162 S C -0.716 173.842 174.600 -0.070 0.000 1.137 162 S CA -0.870 57.215 58.200 -0.192 0.000 0.992 162 S CB 0.235 63.295 63.200 -0.233 0.000 1.026 162 S HN 0.318 nan 8.310 nan 0.000 0.486 166 G N 0.173 108.877 108.800 -0.161 0.000 2.920 166 G HA2 0.323 4.289 3.960 0.009 0.000 0.208 166 G HA3 0.323 4.289 3.960 0.009 0.000 0.208 166 G C 0.399 175.171 174.900 -0.214 0.000 1.159 166 G CA 1.391 46.385 45.100 -0.177 0.000 0.784 166 G HN 0.377 nan 8.290 nan 0.000 0.535 167 T N 2.742 117.171 114.554 -0.208 0.000 3.145 167 T HA 0.257 4.613 4.350 0.009 0.000 0.348 167 T C -0.445 174.207 174.700 -0.079 0.000 1.299 167 T CA -0.570 61.416 62.100 -0.189 0.000 1.037 167 T CB 0.435 69.185 68.868 -0.197 0.000 1.122 167 T HN 0.406 nan 8.240 nan 0.000 0.600 168 D N 2.557 122.920 120.400 -0.062 0.000 2.255 168 D HA 0.151 4.797 4.640 0.009 0.000 0.249 168 D C -0.203 176.099 176.300 0.003 0.000 1.078 168 D CA -0.699 53.290 54.000 -0.020 0.000 0.896 168 D CB 1.368 42.163 40.800 -0.008 0.000 1.194 168 D HN 0.128 nan 8.370 nan 0.000 0.429 169 I N 1.906 122.493 120.570 0.029 0.000 2.297 169 I HA 0.109 4.285 4.170 0.009 0.000 0.291 169 I C 0.388 176.552 176.117 0.077 0.000 1.033 169 I CA -0.050 61.297 61.300 0.078 0.000 1.253 169 I CB 0.710 38.803 38.000 0.155 0.000 1.396 169 I HN 0.545 nan 8.210 nan 0.000 0.476 170 D N 3.499 123.940 120.400 0.069 0.000 2.318 170 D HA 0.073 4.719 4.640 0.009 0.000 0.294 170 D C 0.402 176.738 176.300 0.060 0.000 1.091 170 D CA 0.421 54.459 54.000 0.064 0.000 0.883 170 D CB 1.076 41.904 40.800 0.046 0.000 1.545 170 D HN 0.667 nan 8.370 nan 0.000 0.513 171 E N -0.551 119.673 120.200 0.040 0.000 2.378 171 E HA 0.385 4.740 4.350 0.009 0.000 0.265 171 E C -2.240 174.355 176.600 -0.008 0.000 0.932 171 E CA -1.727 54.685 56.400 0.020 0.000 0.795 171 E CB 2.141 31.847 29.700 0.010 0.000 1.296 171 E HN -0.278 nan 8.360 nan 0.000 0.438 172 P HA -0.253 nan 4.420 nan 0.000 0.216 172 P C 1.215 178.448 177.300 -0.111 0.000 1.150 172 P CA 2.109 65.142 63.100 -0.112 0.000 0.843 172 P CB 0.009 31.639 31.700 -0.116 0.000 0.787 173 E N -0.109 120.054 120.200 -0.062 0.000 2.160 173 E HA -0.219 4.136 4.350 0.009 0.000 0.195 173 E C 1.171 177.755 176.600 -0.026 0.000 0.991 173 E CA 1.380 57.753 56.400 -0.044 0.000 0.810 173 E CB -1.021 28.666 29.700 -0.022 0.000 0.742 173 E HN 0.185 nan 8.360 nan 0.000 0.466 174 D N 0.775 121.167 120.400 -0.013 0.000 2.310 174 D HA -0.074 4.571 4.640 0.009 0.000 0.212 174 D C 1.908 178.224 176.300 0.026 0.000 0.965 174 D CA 0.698 54.706 54.000 0.014 0.000 0.879 174 D CB 0.024 40.840 40.800 0.028 0.000 0.921 174 D HN 0.351 nan 8.370 nan 0.000 0.510 175 L N 0.209 121.415 121.223 -0.028 0.000 2.313 175 L HA -0.055 4.291 4.340 0.009 0.000 0.214 175 L C 2.341 179.182 176.870 -0.049 0.000 1.119 175 L CA 0.169 54.973 54.840 -0.060 0.000 0.809 175 L CB -0.109 41.801 42.059 -0.249 0.000 0.933 175 L HN -0.091 nan 8.230 nan 0.000 0.449 176 V N -0.297 119.590 119.914 -0.045 0.000 2.343 176 V HA -0.222 3.904 4.120 0.009 0.000 0.247 176 V C 2.492 178.611 176.094 0.041 0.000 1.051 176 V CA 1.545 63.837 62.300 -0.013 0.000 1.036 176 V CB -0.428 31.389 31.823 -0.010 0.000 0.654 176 V HN 0.433 nan 8.190 nan 0.000 0.451 177 E N -0.014 120.241 120.200 0.091 0.000 2.106 177 E HA -0.183 4.172 4.350 0.009 0.000 0.192 177 E C 2.117 178.846 176.600 0.215 0.000 0.984 177 E CA 1.032 57.558 56.400 0.210 0.000 0.806 177 E CB -0.384 29.431 29.700 0.192 0.000 0.750 177 E HN 0.499 nan 8.360 nan 0.000 0.458 178 L N 0.784 122.094 121.223 0.146 0.000 2.056 178 L HA -0.085 4.261 4.340 0.009 0.000 0.207 178 L C 2.189 179.135 176.870 0.126 0.000 1.078 178 L CA 1.389 56.327 54.840 0.163 0.000 0.749 178 L CB -0.629 41.537 42.059 0.178 0.000 0.901 178 L HN 0.042 nan 8.230 nan 0.000 0.433 179 L N -0.890 120.376 121.223 0.072 0.000 2.046 179 L HA -0.220 4.126 4.340 0.009 0.000 0.208 179 L C 2.524 179.396 176.870 0.003 0.000 1.077 179 L CA 0.886 55.752 54.840 0.043 0.000 0.747 179 L CB -0.513 41.559 42.059 0.023 0.000 0.896 179 L HN 0.294 nan 8.230 nan 0.000 0.432 180 I N -0.784 119.755 120.570 -0.053 0.000 2.202 180 I HA -0.261 3.915 4.170 0.009 0.000 0.242 180 I C 2.264 178.234 176.117 -0.246 0.000 1.091 180 I CA 1.741 62.911 61.300 -0.216 0.000 1.368 180 I CB -1.077 36.666 38.000 -0.427 0.000 1.058 180 I HN 0.385 nan 8.210 nan 0.000 0.410 181 H N -0.521 118.606 119.070 0.096 0.000 2.750 181 H HA 0.310 4.872 4.556 0.010 0.000 0.263 181 H C 1.130 176.519 175.328 0.102 0.000 0.964 181 H CA 0.337 56.449 56.048 0.106 0.000 1.205 181 H CB 0.531 30.393 29.762 0.166 0.000 1.454 181 H HN 0.198 nan 8.280 nan 0.000 0.503 182 G N 1.074 109.989 108.800 0.191 0.000 2.502 182 G HA2 0.455 4.420 3.960 0.009 0.000 0.305 182 G HA3 0.455 4.420 3.960 0.009 0.000 0.305 182 G C -0.375 174.596 174.900 0.119 0.000 1.190 182 G CA -0.554 44.642 45.100 0.160 0.000 0.933 182 G HN 0.235 nan 8.290 nan 0.000 0.503 183 K N -1.452 119.012 120.400 0.107 0.000 2.512 183 K HA 0.802 5.128 4.320 0.009 0.000 0.263 183 K C -0.171 176.481 176.600 0.087 0.000 0.966 183 K CA -0.060 56.279 56.287 0.085 0.000 0.851 183 K CB 2.041 34.582 32.500 0.068 0.000 1.395 183 K HN 1.910 nan 8.250 nan 0.000 0.440 184 G N 0.046 108.894 108.800 0.080 0.000 2.408 184 G HA2 0.224 4.190 3.960 0.009 0.000 0.682 184 G HA3 0.224 4.190 3.960 0.009 0.000 0.682 184 G C 0.332 175.291 174.900 0.097 0.000 1.303 184 G CA -0.249 44.896 45.100 0.076 0.000 0.966 184 G HN 0.976 nan 8.290 nan 0.000 0.560 185 A N -0.504 122.369 122.820 0.088 0.000 2.015 185 A HA 0.410 4.735 4.320 0.009 0.000 0.219 185 A C 2.813 180.503 177.584 0.177 0.000 1.163 185 A CA 3.001 55.104 52.037 0.111 0.000 0.646 185 A CB -0.790 18.251 19.000 0.068 0.000 0.806 185 A HN 2.375 nan 8.150 nan 0.000 0.448 186 A N 0.010 122.936 122.820 0.175 0.000 1.855 186 A HA -0.137 4.189 4.320 0.009 0.000 0.215 186 A C 2.174 179.987 177.584 0.382 0.000 1.191 186 A CA 1.804 54.026 52.037 0.308 0.000 0.613 186 A CB -0.464 18.667 19.000 0.219 0.000 0.829 186 A HN 0.390 nan 8.150 nan 0.000 0.442 187 K N -0.232 120.321 120.400 0.256 0.000 2.032 187 K HA -0.227 4.098 4.320 0.009 0.000 0.209 187 K C 1.420 178.126 176.600 0.175 0.000 1.048 187 K CA 2.060 58.468 56.287 0.203 0.000 0.927 187 K CB -0.435 32.154 32.500 0.149 0.000 0.712 187 K HN 0.415 nan 8.250 nan 0.000 0.441 188 D N -0.311 120.190 120.400 0.169 0.000 2.084 188 D HA -0.170 4.475 4.640 0.009 0.000 0.194 188 D C 1.834 178.231 176.300 0.162 0.000 0.990 188 D CA 0.921 55.002 54.000 0.136 0.000 0.826 188 D CB -0.611 40.264 40.800 0.124 0.000 0.971 188 D HN 0.209 nan 8.370 nan 0.000 0.453 189 Y N 1.578 121.928 120.300 0.084 0.000 2.062 189 Y HA -0.285 4.271 4.550 0.009 0.000 0.276 189 Y C 2.243 178.163 175.900 0.033 0.000 1.189 189 Y CA 1.488 59.633 58.100 0.075 0.000 1.130 189 Y CB -0.292 38.254 38.460 0.144 0.000 0.959 189 Y HN -0.052 nan 8.280 nan 0.000 0.499 190 I N 0.234 120.886 120.570 0.137 0.000 2.286 190 I HA -0.270 3.905 4.170 0.009 0.000 0.248 190 I C 2.408 178.576 176.117 0.084 0.000 1.115 190 I CA 1.783 63.112 61.300 0.049 0.000 1.392 190 I CB -1.362 36.629 38.000 -0.014 0.000 1.065 190 I HN 0.421 nan 8.210 nan 0.000 0.418 191 E N 0.928 121.165 120.200 0.062 0.000 2.208 191 E HA -0.166 4.189 4.350 0.009 0.000 0.193 191 E C 2.222 178.809 176.600 -0.021 0.000 0.988 191 E CA 1.140 57.566 56.400 0.043 0.000 0.828 191 E CB 0.157 29.886 29.700 0.047 0.000 0.763 191 E HN 0.486 nan 8.360 nan 0.000 0.478 192 S N 0.065 115.725 115.700 -0.067 0.000 2.500 192 S HA -0.114 4.362 4.470 0.009 0.000 0.239 192 S C 1.408 175.872 174.600 -0.226 0.000 0.989 192 S CA 0.944 59.063 58.200 -0.134 0.000 0.951 192 S CB -0.040 63.070 63.200 -0.150 0.000 0.759 192 S HN 0.186 nan 8.310 nan 0.000 0.523 193 K N -0.771 119.452 120.400 -0.295 0.000 2.440 193 K HA 0.400 4.726 4.320 0.009 0.000 0.207 193 K C -0.770 175.352 176.600 -0.797 0.000 1.112 193 K CA -0.092 55.845 56.287 -0.584 0.000 1.036 193 K CB 0.691 32.677 32.500 -0.856 0.000 0.935 193 K HN 0.345 nan 8.250 nan 0.000 0.564 194 F N 0.797 120.687 119.950 -0.099 0.000 2.664 194 F HA 0.480 5.014 4.527 0.010 0.000 0.317 194 F C -0.481 175.287 175.800 -0.053 0.000 1.108 194 F CA -1.275 56.682 58.000 -0.073 0.000 0.957 194 F CB 1.490 40.446 39.000 -0.075 0.000 1.365 194 F HN -0.266 nan 8.300 nan 0.000 0.475 195 R N 0.565 121.163 120.500 0.163 0.000 2.836 195 R HA 0.809 5.155 4.340 0.009 0.000 0.269 195 R C -2.107 174.238 176.300 0.073 0.000 1.010 195 R CA -1.021 55.129 56.100 0.082 0.000 0.930 195 R CB 1.768 32.090 30.300 0.038 0.000 1.218 195 R HN 0.625 nan 8.270 nan 0.000 0.473 196 L N 0.870 122.116 121.223 0.038 0.000 2.307 196 L HA 0.471 4.816 4.340 0.009 0.000 0.282 196 L C -0.154 176.726 176.870 0.016 0.000 1.051 196 L CA -0.438 54.414 54.840 0.020 0.000 0.804 196 L CB 1.522 43.584 42.059 0.005 0.000 1.197 196 L HN 0.746 nan 8.230 nan 0.000 0.431 197 E N 1.968 122.176 120.200 0.014 0.000 2.292 197 E HA 0.398 4.754 4.350 0.009 0.000 0.272 197 E C -1.555 175.049 176.600 0.006 0.000 0.881 197 E CA -0.734 55.672 56.400 0.011 0.000 0.754 197 E CB 2.562 32.271 29.700 0.015 0.000 1.201 197 E HN 0.267 nan 8.360 nan 0.000 0.425 198 V N 5.441 125.357 119.914 0.004 0.000 2.455 198 V HA 0.148 4.274 4.120 0.009 0.000 0.273 198 V C 0.858 176.955 176.094 0.004 0.000 1.045 198 V CA 0.426 62.728 62.300 0.003 0.000 0.976 198 V CB 0.942 32.766 31.823 0.002 0.000 0.993 198 V HN 0.792 nan 8.190 nan 0.000 0.475 199 K N 3.592 123.995 120.400 0.005 0.000 2.585 199 K HA 0.283 4.609 4.320 0.009 0.000 0.198 199 K C 1.104 177.706 176.600 0.004 0.000 1.403 199 K CA -0.476 55.813 56.287 0.005 0.000 1.021 199 K CB 0.144 32.647 32.500 0.005 0.000 1.558 199 K HN 0.238 nan 8.250 nan 0.000 0.524 200 K N 1.493 121.896 120.400 0.005 0.000 2.994 200 K HA 0.247 4.573 4.320 0.009 0.000 0.231 200 K C 0.369 176.972 176.600 0.005 0.000 1.174 200 K CA -0.006 56.283 56.287 0.005 0.000 1.221 200 K CB -0.298 32.205 32.500 0.005 0.000 1.166 200 K HN 0.592 nan 8.250 nan 0.000 0.453 201 G N 1.471 110.273 108.800 0.004 0.000 2.216 201 G HA2 -0.379 3.587 3.960 0.009 0.000 0.269 201 G HA3 -0.379 3.587 3.960 0.009 0.000 0.269 201 G C 0.082 174.985 174.900 0.005 0.000 0.981 201 G CA 1.270 46.372 45.100 0.004 0.000 0.658 201 G HN 0.543 nan 8.290 nan 0.000 0.539 202 R N -1.058 119.446 120.500 0.006 0.000 2.854 202 R HA 0.727 5.072 4.340 0.009 0.000 0.271 202 R C -0.753 175.551 176.300 0.006 0.000 0.996 202 R CA -0.936 55.168 56.100 0.007 0.000 0.961 202 R CB 1.855 32.160 30.300 0.009 0.000 1.182 202 R HN 0.126 nan 8.270 nan 0.000 0.479 203 V N 1.521 121.439 119.914 0.007 0.000 2.432 203 V HA 0.551 4.677 4.120 0.009 0.000 0.275 203 V C 0.472 176.567 176.094 0.002 0.000 1.043 203 V CA 0.025 62.327 62.300 0.004 0.000 0.925 203 V CB 1.141 32.966 31.823 0.003 0.000 0.985 203 V HN 0.946 nan 8.190 nan 0.000 0.466 204 G N 3.497 112.297 108.800 -0.000 0.000 2.574 204 G HA2 0.631 4.596 3.960 0.009 0.000 0.299 204 G HA3 0.631 4.596 3.960 0.009 0.000 0.299 204 G C -1.559 173.337 174.900 -0.008 0.000 1.298 204 G CA -0.835 44.261 45.100 -0.006 0.000 0.952 204 G HN 0.586 nan 8.290 nan 0.000 0.477 205 L N 1.360 122.566 121.223 -0.030 0.000 2.349 205 L HA 0.709 5.054 4.340 0.009 0.000 0.275 205 L C 0.123 177.016 176.870 0.039 0.000 1.115 205 L CA -0.299 54.519 54.840 -0.038 0.000 0.820 205 L CB 1.563 43.511 42.059 -0.185 0.000 1.135 205 L HN 0.617 nan 8.230 nan 0.000 0.445 206 V N 2.753 122.748 119.914 0.135 0.000 2.808 206 V HA 0.688 4.813 4.120 0.009 0.000 0.308 206 V C -2.776 173.470 176.094 0.254 0.000 1.099 206 V CA -2.015 60.384 62.300 0.164 0.000 0.920 206 V CB 1.546 33.416 31.823 0.077 0.000 1.014 206 V HN 0.668 nan 8.190 nan 0.000 0.425 207 P HA 0.386 nan 4.420 nan 0.000 0.272 207 P C -0.470 176.780 177.300 -0.083 0.000 1.223 207 P CA -0.184 62.908 63.100 -0.014 0.000 0.784 207 P CB 0.830 32.508 31.700 -0.037 0.000 0.923 208 L N 0.000 121.104 121.223 -0.198 0.000 2.949 208 L HA 0.000 4.346 4.340 0.009 0.000 0.249 208 L CA 0.000 54.760 54.840 -0.133 0.000 0.813 208 L CB 0.000 41.964 42.059 -0.159 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502