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 1wx1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPEVFAQAR LRMDQLTKPP RALGYLEEVA LRLAALQGRV KPELGRGAVV DATA SEQUENCE VAAADHGVVA EGVSAYPQEV TRQMVLNFLR GGAAINQFAL AADCAVYVLD DATA SEQUENCE VGVVGELPDH PGLLKRKVRP GTANLAQGPA MTPEEAERAL LAGREAARRA DATA SEQUENCE IAEGATLLAA GDMGIGNTTA AAALTAALLG LPPEAVVGXX XXXGEEGLRR DATA SEQUENCE KRQAVARALA RLHPGMGPLE VAAEVGGLEL VAIAGIYLEG YEAGLPLVLD DATA SEQUENCE GFPVTAGALL AWKMAPGLRD HLFAGHLSRE PGHRHQLEAL GLRPLLDLDL DATA SEQUENCE ALGEGTGAVL AMPLLRAAAR ILHMATFQEA GVSRG 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 0.000 176.362 176.300 0.103 0.000 1.140 1 M CA 0.000 55.357 55.300 0.094 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 D N 5.927 126.385 120.400 0.097 0.000 2.441 2 D HA 0.471 5.111 4.640 0.000 0.000 0.231 2 D C -1.599 174.784 176.300 0.139 0.000 1.073 2 D CA -1.496 52.560 54.000 0.093 0.000 0.850 2 D CB 2.283 43.120 40.800 0.061 0.000 1.062 2 D HN 0.205 nan 8.370 nan 0.000 0.524 3 P HA -0.183 nan 4.420 nan 0.000 0.216 3 P C 1.175 178.546 177.300 0.119 0.000 1.150 3 P CA 0.929 64.103 63.100 0.123 0.000 0.837 3 P CB 0.632 32.365 31.700 0.055 0.000 0.786 4 E N -0.054 120.197 120.200 0.085 0.000 2.077 4 E HA -0.116 4.234 4.350 0.000 0.000 0.193 4 E C 2.022 178.672 176.600 0.084 0.000 0.989 4 E CA 1.090 57.531 56.400 0.068 0.000 0.800 4 E CB -0.245 29.482 29.700 0.046 0.000 0.746 4 E HN -0.037 nan 8.360 nan 0.000 0.452 5 V N 0.707 120.672 119.914 0.086 0.000 2.358 5 V HA -0.213 3.907 4.120 0.000 0.000 0.246 5 V C 2.049 178.210 176.094 0.112 0.000 1.047 5 V CA 1.788 64.127 62.300 0.066 0.000 1.035 5 V CB -0.606 31.235 31.823 0.029 0.000 0.658 5 V HN 0.362 nan 8.190 nan 0.000 0.452 6 F N 0.859 120.810 119.950 0.002 0.000 2.126 6 F HA -0.255 4.272 4.527 0.000 0.000 0.299 6 F C 2.357 178.159 175.800 0.003 0.000 1.096 6 F CA 1.323 59.325 58.000 0.003 0.000 1.255 6 F CB -0.113 38.890 39.000 0.005 0.000 0.997 6 F HN 0.147 nan 8.300 nan 0.000 0.479 7 A N -0.356 122.626 122.820 0.270 0.000 1.873 7 A HA -0.197 4.123 4.320 0.000 0.000 0.215 7 A C 2.060 179.711 177.584 0.112 0.000 1.186 7 A CA 1.364 53.488 52.037 0.145 0.000 0.616 7 A CB -0.670 18.373 19.000 0.072 0.000 0.823 7 A HN 0.412 nan 8.150 nan 0.000 0.442 8 Q N -0.382 119.471 119.800 0.087 0.000 2.124 8 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 8 Q C 2.386 178.411 176.000 0.041 0.000 0.977 8 Q CA 1.604 57.437 55.803 0.050 0.000 0.850 8 Q CB -0.744 28.012 28.738 0.031 0.000 0.901 8 Q HN 0.656 nan 8.270 nan 0.000 0.429 9 A N 1.078 123.925 122.820 0.045 0.000 1.930 9 A HA -0.174 4.146 4.320 0.000 0.000 0.217 9 A C 2.185 179.794 177.584 0.042 0.000 1.175 9 A CA 1.391 53.433 52.037 0.008 0.000 0.627 9 A CB -0.482 18.488 19.000 -0.050 0.000 0.815 9 A HN 0.244 nan 8.150 nan 0.000 0.443 10 R N -0.362 120.205 120.500 0.112 0.000 2.096 10 R HA -0.055 4.285 4.340 0.000 0.000 0.235 10 R C 1.886 178.231 176.300 0.075 0.000 1.127 10 R CA 1.333 57.507 56.100 0.123 0.000 0.968 10 R CB -0.330 30.073 30.300 0.172 0.000 0.861 10 R HN 0.556 nan 8.270 nan 0.000 0.440 11 L N -0.272 120.988 121.223 0.062 0.000 2.027 11 L HA -0.124 4.216 4.340 0.000 0.000 0.206 11 L C 2.815 179.709 176.870 0.039 0.000 1.074 11 L CA 1.302 56.171 54.840 0.047 0.000 0.745 11 L CB -0.510 41.572 42.059 0.039 0.000 0.898 11 L HN 0.237 nan 8.230 nan 0.000 0.433 12 R N 0.138 120.652 120.500 0.023 0.000 2.081 12 R HA -0.235 4.105 4.340 0.000 0.000 0.235 12 R C 2.347 178.650 176.300 0.004 0.000 1.131 12 R CA 1.738 57.841 56.100 0.005 0.000 0.960 12 R CB -0.206 30.081 30.300 -0.023 0.000 0.856 12 R HN 0.143 nan 8.270 nan 0.000 0.436 13 M N 1.284 120.890 119.600 0.009 0.000 2.082 13 M HA -0.205 4.275 4.480 0.000 0.000 0.258 13 M C 1.442 177.761 176.300 0.031 0.000 1.069 13 M CA 2.196 57.501 55.300 0.009 0.000 1.102 13 M CB -0.501 32.112 32.600 0.022 0.000 1.336 13 M HN 0.137 nan 8.290 nan 0.000 0.404 14 D N -1.082 119.352 120.400 0.056 0.000 2.309 14 D HA -0.146 4.494 4.640 0.000 0.000 0.212 14 D C 1.405 177.789 176.300 0.139 0.000 0.968 14 D CA 0.969 55.021 54.000 0.086 0.000 0.882 14 D CB 0.108 40.954 40.800 0.076 0.000 0.918 14 D HN 0.435 nan 8.370 nan 0.000 0.503 15 Q N -0.413 119.455 119.800 0.113 0.000 2.247 15 Q HA 0.204 4.544 4.340 0.000 0.000 0.211 15 Q C 0.205 176.210 176.000 0.009 0.000 0.861 15 Q CA -0.159 55.755 55.803 0.184 0.000 0.949 15 Q CB 0.701 29.523 28.738 0.140 0.000 1.115 15 Q HN 0.391 nan 8.270 nan 0.000 0.507 16 L N 1.678 122.838 121.223 -0.105 0.000 2.464 16 L HA 0.092 4.432 4.340 0.000 0.000 0.264 16 L C 0.830 177.306 176.870 -0.657 0.000 1.199 16 L CA -0.033 54.644 54.840 -0.272 0.000 0.818 16 L CB 0.373 42.342 42.059 -0.152 0.000 1.102 16 L HN 0.062 nan 8.230 nan 0.000 0.473 17 T N 0.146 114.287 114.554 -0.688 0.000 3.859 17 T HA 0.335 4.685 4.350 0.000 0.000 0.251 17 T C -0.387 174.066 174.700 -0.411 0.000 1.079 17 T CA -0.648 60.939 62.100 -0.856 0.000 1.151 17 T CB -0.831 67.760 68.868 -0.463 0.000 1.173 17 T HN 0.620 nan 8.240 nan 0.000 0.885 18 K N -0.170 120.049 120.400 -0.303 0.000 2.703 18 K HA 0.579 4.899 4.320 0.000 0.000 0.285 18 K C -3.674 172.996 176.600 0.116 0.000 1.014 18 K CA -1.821 54.448 56.287 -0.031 0.000 0.858 18 K CB -0.679 31.792 32.500 -0.048 0.000 1.467 18 K HN -0.012 nan 8.250 nan 0.000 0.383 19 P HA 0.199 nan 4.420 nan 0.000 0.267 19 P C -2.441 174.921 177.300 0.104 0.000 1.200 19 P CA -0.792 62.385 63.100 0.128 0.000 0.772 19 P CB -0.183 31.566 31.700 0.081 0.000 0.855 20 P HA 0.069 nan 4.420 nan 0.000 0.264 20 P C -0.000 177.336 177.300 0.060 0.000 1.193 20 P CA 0.372 63.522 63.100 0.082 0.000 0.763 20 P CB 0.216 31.959 31.700 0.071 0.000 0.810 21 R N 1.640 122.173 120.500 0.055 0.000 3.989 21 R HA -0.267 4.073 4.340 0.000 0.000 0.377 21 R C 1.236 177.563 176.300 0.045 0.000 1.158 21 R CA 0.758 56.888 56.100 0.050 0.000 1.035 21 R CB -2.470 27.859 30.300 0.049 0.000 1.557 21 R HN 0.547 nan 8.270 nan 0.000 0.551 22 A N 0.607 123.452 122.820 0.041 0.000 2.070 22 A HA -0.011 4.309 4.320 0.000 0.000 0.220 22 A C 1.663 179.262 177.584 0.026 0.000 1.159 22 A CA 1.127 53.184 52.037 0.033 0.000 0.656 22 A CB -0.044 18.975 19.000 0.032 0.000 0.800 22 A HN 0.297 nan 8.150 nan 0.000 0.453 23 L N -0.690 120.547 121.223 0.023 0.000 2.791 23 L HA 0.262 4.602 4.340 0.000 0.000 0.239 23 L C 1.647 178.537 176.870 0.033 0.000 1.203 23 L CA -0.069 54.781 54.840 0.017 0.000 1.002 23 L CB -0.780 41.278 42.059 -0.002 0.000 1.295 23 L HN 0.558 nan 8.230 nan 0.000 0.504 24 G N 1.013 109.844 108.800 0.053 0.000 2.660 24 G HA2 -0.457 3.503 3.960 0.000 0.000 0.338 24 G HA3 -0.457 3.503 3.960 0.000 0.000 0.338 24 G C 0.677 175.658 174.900 0.135 0.000 1.336 24 G CA 1.114 46.267 45.100 0.089 0.000 0.990 24 G HN 0.445 nan 8.290 nan 0.000 0.537 25 Y N 0.751 121.063 120.300 0.021 0.000 2.403 25 Y HA 0.053 4.603 4.550 0.000 0.000 0.291 25 Y C 2.842 178.763 175.900 0.035 0.000 1.143 25 Y CA 1.521 59.638 58.100 0.029 0.000 1.257 25 Y CB -0.122 38.353 38.460 0.026 0.000 0.984 25 Y HN 0.301 nan 8.280 nan 0.000 0.550 26 L N 0.007 121.170 121.223 -0.101 0.000 2.275 26 L HA -0.175 4.165 4.340 0.000 0.000 0.215 26 L C 2.043 178.823 176.870 -0.150 0.000 1.119 26 L CA 1.119 55.845 54.840 -0.191 0.000 0.790 26 L CB -0.410 41.592 42.059 -0.094 0.000 0.919 26 L HN 0.349 nan 8.230 nan 0.000 0.443 27 E N 0.141 120.300 120.200 -0.069 0.000 2.072 27 E HA -0.268 4.082 4.350 0.000 0.000 0.191 27 E C 1.958 178.536 176.600 -0.036 0.000 0.985 27 E CA 1.102 57.482 56.400 -0.034 0.000 0.801 27 E CB -0.003 29.707 29.700 0.015 0.000 0.750 27 E HN 0.476 nan 8.360 nan 0.000 0.452 28 E N 0.803 120.988 120.200 -0.024 0.000 2.110 28 E HA -0.164 4.186 4.350 0.000 0.000 0.193 28 E C 2.137 178.710 176.600 -0.046 0.000 0.988 28 E CA 0.915 57.334 56.400 0.030 0.000 0.804 28 E CB 0.207 29.992 29.700 0.142 0.000 0.745 28 E HN 0.020 nan 8.360 nan 0.000 0.458 29 V N 1.277 121.078 119.914 -0.189 0.000 2.287 29 V HA -0.303 3.817 4.120 0.000 0.000 0.248 29 V C 2.466 178.513 176.094 -0.078 0.000 1.053 29 V CA 1.891 64.136 62.300 -0.093 0.000 1.027 29 V CB -0.898 30.771 31.823 -0.257 0.000 0.646 29 V HN 0.447 nan 8.190 nan 0.000 0.447 30 A N -0.096 122.649 122.820 -0.125 0.000 1.883 30 A HA -0.193 4.127 4.320 0.000 0.000 0.217 30 A C 2.216 179.702 177.584 -0.165 0.000 1.186 30 A CA 2.039 54.002 52.037 -0.124 0.000 0.624 30 A CB -0.612 18.332 19.000 -0.093 0.000 0.822 30 A HN 0.520 nan 8.150 nan 0.000 0.444 31 L N -1.246 119.860 121.223 -0.195 0.000 2.046 31 L HA -0.204 4.136 4.340 0.000 0.000 0.208 31 L C 2.882 179.289 176.870 -0.772 0.000 1.077 31 L CA 1.564 56.154 54.840 -0.417 0.000 0.747 31 L CB -0.545 41.351 42.059 -0.271 0.000 0.896 31 L HN 0.368 nan 8.230 nan 0.000 0.432 32 R N 0.048 120.268 120.500 -0.466 0.000 2.075 32 R HA -0.102 4.238 4.340 0.000 0.000 0.232 32 R C 2.331 178.548 176.300 -0.138 0.000 1.126 32 R CA 1.090 56.999 56.100 -0.319 0.000 0.963 32 R CB -0.405 29.918 30.300 0.038 0.000 0.858 32 R HN 0.311 nan 8.270 nan 0.000 0.435 33 L N 0.298 121.488 121.223 -0.055 0.000 2.046 33 L HA -0.181 4.159 4.340 0.000 0.000 0.208 33 L C 2.731 179.529 176.870 -0.119 0.000 1.077 33 L CA 1.318 56.113 54.840 -0.075 0.000 0.747 33 L CB -0.651 41.321 42.059 -0.146 0.000 0.896 33 L HN 0.253 nan 8.230 nan 0.000 0.432 34 A N 0.072 122.787 122.820 -0.175 0.000 1.877 34 A HA -0.196 4.124 4.320 0.000 0.000 0.216 34 A C 2.531 180.026 177.584 -0.149 0.000 1.186 34 A CA 1.862 53.806 52.037 -0.155 0.000 0.620 34 A CB -0.756 18.139 19.000 -0.175 0.000 0.822 34 A HN 0.411 nan 8.150 nan 0.000 0.443 35 A N -0.448 122.225 122.820 -0.245 0.000 1.933 35 A HA -0.011 4.309 4.320 0.000 0.000 0.218 35 A C 2.179 179.723 177.584 -0.067 0.000 1.175 35 A CA 1.441 53.397 52.037 -0.136 0.000 0.628 35 A CB -0.550 18.348 19.000 -0.169 0.000 0.814 35 A HN 0.475 nan 8.150 nan 0.000 0.444 36 L N -0.934 120.228 121.223 -0.102 0.000 2.056 36 L HA -0.220 4.120 4.340 0.000 0.000 0.207 36 L C 2.765 179.613 176.870 -0.037 0.000 1.078 36 L CA 1.499 56.274 54.840 -0.108 0.000 0.749 36 L CB -0.488 41.488 42.059 -0.139 0.000 0.901 36 L HN 0.505 nan 8.230 nan 0.000 0.433 37 Q N -0.433 119.347 119.800 -0.033 0.000 2.389 37 Q HA 0.050 4.390 4.340 0.000 0.000 0.204 37 Q C 1.211 177.207 176.000 -0.006 0.000 0.944 37 Q CA 0.624 56.421 55.803 -0.010 0.000 0.908 37 Q CB 0.319 29.048 28.738 -0.016 0.000 1.002 37 Q HN 0.617 nan 8.270 nan 0.000 0.493 38 G N 1.912 110.703 108.800 -0.014 0.000 2.198 38 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 38 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 38 G C -0.403 174.490 174.900 -0.011 0.000 1.042 38 G CA 0.141 45.239 45.100 -0.003 0.000 0.791 38 G HN 0.235 nan 8.290 nan 0.000 0.502 39 R N -1.115 119.368 120.500 -0.027 0.000 2.574 39 R HA 0.537 4.877 4.340 0.000 0.000 0.288 39 R C 1.037 177.302 176.300 -0.058 0.000 1.004 39 R CA -0.800 55.280 56.100 -0.034 0.000 0.895 39 R CB 1.908 32.192 30.300 -0.027 0.000 1.191 39 R HN 0.029 nan 8.270 nan 0.000 0.444 40 V N 1.711 121.587 119.914 -0.064 0.000 2.626 40 V HA -0.138 3.982 4.120 0.000 0.000 0.252 40 V C 0.532 176.544 176.094 -0.137 0.000 1.067 40 V CA 1.520 63.769 62.300 -0.084 0.000 1.081 40 V CB -0.376 31.406 31.823 -0.069 0.000 0.686 40 V HN 0.581 nan 8.190 nan 0.000 0.468 41 K N 0.895 121.192 120.400 -0.172 0.000 2.499 41 K HA 0.327 4.647 4.320 0.000 0.000 0.215 41 K C -2.706 173.832 176.600 -0.103 0.000 1.041 41 K CA -1.767 54.319 56.287 -0.335 0.000 1.031 41 K CB 1.317 33.470 32.500 -0.580 0.000 1.479 41 K HN 0.230 nan 8.250 nan 0.000 0.518 42 P HA 0.017 nan 4.420 nan 0.000 0.269 42 P C -0.846 176.561 177.300 0.179 0.000 1.215 42 P CA -0.010 63.121 63.100 0.051 0.000 0.780 42 P CB 0.729 32.419 31.700 -0.017 0.000 0.898 43 E N 1.145 121.389 120.200 0.073 0.000 2.275 43 E HA 0.524 4.874 4.350 0.000 0.000 0.270 43 E C -0.919 175.665 176.600 -0.027 0.000 0.882 43 E CA -0.626 55.786 56.400 0.019 0.000 0.758 43 E CB 1.665 31.380 29.700 0.025 0.000 1.195 43 E HN 0.295 nan 8.360 nan 0.000 0.419 44 L N 1.063 122.250 121.223 -0.059 0.000 2.333 44 L HA 0.788 5.128 4.340 0.000 0.000 0.263 44 L C 0.411 177.247 176.870 -0.057 0.000 1.014 44 L CA -0.578 54.226 54.840 -0.059 0.000 0.820 44 L CB 2.108 44.117 42.059 -0.083 0.000 1.352 44 L HN 0.763 nan 8.230 nan 0.000 0.421 45 G N 0.212 108.987 108.800 -0.042 0.000 3.433 45 G HA2 0.264 4.224 3.960 0.000 0.000 0.173 45 G HA3 0.264 4.224 3.960 0.000 0.000 0.173 45 G C -0.981 173.904 174.900 -0.024 0.000 1.196 45 G CA -0.543 44.536 45.100 -0.035 0.000 1.062 45 G HN 0.414 nan 8.290 nan 0.000 0.699 46 R N 0.851 121.345 120.500 -0.011 0.000 2.583 46 R HA 0.459 4.799 4.340 0.000 0.000 0.274 46 R C 0.414 176.720 176.300 0.011 0.000 0.998 46 R CA 0.984 57.085 56.100 0.002 0.000 1.081 46 R CB 0.066 30.374 30.300 0.014 0.000 0.940 46 R HN 0.667 nan 8.270 nan 0.000 0.413 47 G N 1.041 109.850 108.800 0.016 0.000 2.644 47 G HA2 0.780 4.740 3.960 0.000 0.000 0.307 47 G HA3 0.780 4.740 3.960 0.000 0.000 0.307 47 G C -1.524 173.410 174.900 0.058 0.000 1.250 47 G CA -0.247 44.869 45.100 0.028 0.000 0.996 47 G HN 0.811 nan 8.290 nan 0.000 0.489 48 A N -1.186 121.680 122.820 0.077 0.000 2.549 48 A HA 0.738 5.058 4.320 0.000 0.000 0.297 48 A C -1.543 176.102 177.584 0.100 0.000 1.061 48 A CA -0.592 51.525 52.037 0.133 0.000 0.690 48 A CB 2.030 21.164 19.000 0.224 0.000 1.287 48 A HN 1.799 nan 8.150 nan 0.000 0.402 49 V N 2.192 122.171 119.914 0.109 0.000 2.638 49 V HA 0.678 4.798 4.120 0.000 0.000 0.306 49 V C -1.279 174.859 176.094 0.074 0.000 1.052 49 V CA -0.440 61.889 62.300 0.049 0.000 0.885 49 V CB 1.832 33.655 31.823 -0.000 0.000 0.999 49 V HN 0.877 nan 8.190 nan 0.000 0.424 50 V N 7.315 127.233 119.914 0.008 0.000 2.357 50 V HA 0.423 4.543 4.120 0.000 0.000 0.284 50 V C -0.137 175.924 176.094 -0.055 0.000 1.018 50 V CA -0.533 61.770 62.300 0.005 0.000 0.841 50 V CB 1.702 33.490 31.823 -0.058 0.000 0.991 50 V HN 0.672 nan 8.190 nan 0.000 0.437 51 V N 4.988 124.859 119.914 -0.072 0.000 2.348 51 V HA 0.600 4.720 4.120 0.000 0.000 0.270 51 V C 0.682 176.760 176.094 -0.028 0.000 1.037 51 V CA -0.411 61.822 62.300 -0.110 0.000 0.872 51 V CB 1.208 32.843 31.823 -0.313 0.000 1.002 51 V HN 0.929 nan 8.190 nan 0.000 0.464 52 A N 4.639 127.456 122.820 -0.006 0.000 2.301 52 A HA 0.871 5.191 4.320 0.000 0.000 0.298 52 A C 0.248 177.870 177.584 0.064 0.000 1.185 52 A CA -0.090 51.960 52.037 0.022 0.000 0.830 52 A CB 0.825 19.827 19.000 0.004 0.000 1.112 52 A HN 1.249 nan 8.150 nan 0.000 0.508 53 A N 1.342 124.205 122.820 0.072 0.000 2.386 53 A HA 0.947 5.267 4.320 0.000 0.000 0.311 53 A C -0.233 177.377 177.584 0.042 0.000 1.068 53 A CA 0.064 52.154 52.037 0.089 0.000 0.743 53 A CB 1.428 20.501 19.000 0.122 0.000 1.258 53 A HN 2.584 nan 8.150 nan 0.000 0.429 54 A N 1.534 124.373 122.820 0.033 0.000 2.597 54 A HA 0.656 4.976 4.320 0.000 0.000 0.292 54 A C -1.610 175.935 177.584 -0.066 0.000 1.057 54 A CA -0.657 51.355 52.037 -0.043 0.000 0.674 54 A CB 0.903 19.840 19.000 -0.105 0.000 1.278 54 A HN 0.692 nan 8.150 nan 0.000 0.416 55 D N 0.589 120.925 120.400 -0.107 0.000 2.332 55 D HA 0.497 5.137 4.640 0.000 0.000 0.252 55 D C -0.829 175.324 176.300 -0.246 0.000 1.050 55 D CA 0.134 54.104 54.000 -0.050 0.000 0.970 55 D CB 0.759 41.560 40.800 0.001 0.000 1.141 55 D HN 0.540 nan 8.370 nan 0.000 0.485 56 H N -0.518 118.565 119.070 0.023 0.000 2.609 56 H HA 0.243 4.799 4.556 0.000 0.000 0.344 56 H C 0.841 176.183 175.328 0.023 0.000 1.040 56 H CA -0.571 55.491 56.048 0.024 0.000 1.216 56 H CB 2.103 31.883 29.762 0.030 0.000 1.529 56 H HN 0.569 nan 8.280 nan 0.000 0.519 57 G N 1.774 110.634 108.800 0.101 0.000 2.471 57 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 57 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 57 G C 1.424 176.372 174.900 0.080 0.000 1.125 57 G CA 0.410 45.552 45.100 0.070 0.000 0.775 57 G HN 0.462 nan 8.290 nan 0.000 0.548 58 V N 1.806 121.785 119.914 0.107 0.000 3.186 58 V HA -0.135 3.985 4.120 0.000 0.000 0.270 58 V C 2.897 179.031 176.094 0.065 0.000 1.149 58 V CA 1.620 63.968 62.300 0.079 0.000 1.160 58 V CB -0.212 31.659 31.823 0.078 0.000 0.758 58 V HN 0.351 nan 8.190 nan 0.000 0.516 59 V N -1.050 118.911 119.914 0.078 0.000 2.867 59 V HA -0.080 4.040 4.120 0.000 0.000 0.260 59 V C 2.452 178.573 176.094 0.045 0.000 1.099 59 V CA 1.738 64.075 62.300 0.062 0.000 1.122 59 V CB -1.567 30.299 31.823 0.073 0.000 0.708 59 V HN 0.483 nan 8.190 nan 0.000 0.490 60 A N 0.062 122.908 122.820 0.043 0.000 2.172 60 A HA -0.046 4.274 4.320 0.000 0.000 0.216 60 A C 1.963 179.563 177.584 0.026 0.000 1.154 60 A CA 1.243 53.299 52.037 0.032 0.000 0.701 60 A CB -0.396 18.622 19.000 0.030 0.000 0.789 60 A HN 0.568 nan 8.150 nan 0.000 0.465 61 E N -0.659 119.558 120.200 0.029 0.000 2.476 61 E HA 0.166 4.516 4.350 0.000 0.000 0.191 61 E C 1.005 177.616 176.600 0.019 0.000 1.064 61 E CA 0.521 56.935 56.400 0.024 0.000 0.866 61 E CB -0.438 29.277 29.700 0.026 0.000 0.952 61 E HN 0.705 nan 8.360 nan 0.000 0.492 62 G N 1.820 110.632 108.800 0.020 0.000 2.314 62 G HA2 -0.284 3.676 3.960 0.000 0.000 0.292 62 G HA3 -0.284 3.676 3.960 0.000 0.000 0.292 62 G C 0.847 175.755 174.900 0.013 0.000 1.059 62 G CA 0.518 45.626 45.100 0.013 0.000 0.982 62 G HN 0.332 nan 8.290 nan 0.000 0.505 63 V N -3.126 116.800 119.914 0.021 0.000 3.647 63 V HA 0.699 4.819 4.120 0.000 0.000 0.279 63 V C 0.838 176.948 176.094 0.026 0.000 1.314 63 V CA 0.920 63.233 62.300 0.021 0.000 1.125 63 V CB 0.763 32.600 31.823 0.024 0.000 0.907 63 V HN 1.155 nan 8.190 nan 0.000 0.434 64 S N -0.683 115.035 115.700 0.029 0.000 2.540 64 S HA 0.785 5.255 4.470 0.000 0.000 0.275 64 S C 0.687 175.289 174.600 0.004 0.000 1.123 64 S CA 0.141 58.368 58.200 0.045 0.000 0.907 64 S CB 2.038 65.293 63.200 0.091 0.000 1.081 64 S HN 0.616 nan 8.310 nan 0.000 0.476 65 A N 2.984 125.766 122.820 -0.064 0.000 2.123 65 A HA 0.288 4.608 4.320 0.000 0.000 0.214 65 A C -0.114 177.303 177.584 -0.278 0.000 1.152 65 A CA 0.745 52.657 52.037 -0.208 0.000 0.728 65 A CB -0.310 18.485 19.000 -0.342 0.000 0.814 65 A HN 0.744 nan 8.150 nan 0.000 0.464 66 Y N 0.791 121.094 120.300 0.004 0.000 2.334 66 Y HA 0.414 4.964 4.550 0.000 0.000 0.328 66 Y C -1.958 173.944 175.900 0.004 0.000 1.130 66 Y CA -2.844 55.258 58.100 0.002 0.000 1.163 66 Y CB 0.645 39.106 38.460 0.001 0.000 1.207 66 Y HN 0.113 nan 8.280 nan 0.000 0.471 67 P HA 0.005 nan 4.420 nan 0.000 0.275 67 P C 0.081 177.435 177.300 0.088 0.000 1.228 67 P CA -0.258 62.897 63.100 0.092 0.000 0.786 67 P CB 1.186 32.925 31.700 0.065 0.000 0.927 68 Q N 1.724 121.563 119.800 0.065 0.000 2.197 68 Q HA -0.231 4.109 4.340 0.000 0.000 0.207 68 Q C 1.877 177.899 176.000 0.035 0.000 0.984 68 Q CA 2.196 58.033 55.803 0.057 0.000 0.869 68 Q CB -0.133 28.635 28.738 0.050 0.000 0.906 68 Q HN 0.587 nan 8.270 nan 0.000 0.426 69 E N -0.815 119.400 120.200 0.025 0.000 2.267 69 E HA -0.180 4.170 4.350 0.000 0.000 0.197 69 E C 1.729 178.319 176.600 -0.016 0.000 0.998 69 E CA 1.388 57.790 56.400 0.004 0.000 0.830 69 E CB -0.297 29.406 29.700 0.005 0.000 0.751 69 E HN 0.239 nan 8.360 nan 0.000 0.491 70 V N 1.844 121.752 119.914 -0.010 0.000 2.490 70 V HA -0.255 3.865 4.120 0.000 0.000 0.250 70 V C 2.271 178.306 176.094 -0.099 0.000 1.061 70 V CA 2.182 64.447 62.300 -0.059 0.000 1.064 70 V CB -0.822 30.961 31.823 -0.066 0.000 0.670 70 V HN 0.423 nan 8.190 nan 0.000 0.461 71 T N -0.189 114.332 114.554 -0.055 0.000 2.652 71 T HA -0.273 4.077 4.350 0.000 0.000 0.267 71 T C 2.044 176.685 174.700 -0.098 0.000 1.039 71 T CA 2.007 64.073 62.100 -0.057 0.000 1.153 71 T CB -0.277 68.595 68.868 0.008 0.000 0.863 71 T HN 0.443 nan 8.240 nan 0.000 0.428 72 R N 0.854 121.311 120.500 -0.071 0.000 2.081 72 R HA -0.107 4.233 4.340 0.000 0.000 0.235 72 R C 2.494 178.719 176.300 -0.125 0.000 1.131 72 R CA 1.489 57.542 56.100 -0.079 0.000 0.960 72 R CB -0.167 30.105 30.300 -0.047 0.000 0.856 72 R HN 0.505 nan 8.270 nan 0.000 0.436 73 Q N -0.558 119.166 119.800 -0.126 0.000 2.124 73 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 73 Q C 2.098 177.949 176.000 -0.249 0.000 0.977 73 Q CA 1.324 57.039 55.803 -0.147 0.000 0.850 73 Q CB -0.011 28.660 28.738 -0.111 0.000 0.901 73 Q HN 0.327 nan 8.270 nan 0.000 0.429 74 M N -0.100 119.297 119.600 -0.339 0.000 2.254 74 M HA -0.096 4.384 4.480 0.000 0.000 0.265 74 M C 2.209 177.899 176.300 -1.016 0.000 1.066 74 M CA 0.936 55.863 55.300 -0.621 0.000 1.123 74 M CB -0.500 31.746 32.600 -0.590 0.000 1.388 74 M HN 0.090 nan 8.290 nan 0.000 0.425 75 V N 0.668 120.208 119.914 -0.623 0.000 2.343 75 V HA -0.262 3.858 4.120 0.000 0.000 0.247 75 V C 2.486 178.420 176.094 -0.267 0.000 1.051 75 V CA 1.422 63.487 62.300 -0.392 0.000 1.036 75 V CB -0.637 31.125 31.823 -0.102 0.000 0.654 75 V HN 0.396 nan 8.190 nan 0.000 0.451 76 L N -0.021 121.068 121.223 -0.224 0.000 2.083 76 L HA -0.223 4.118 4.340 0.000 0.000 0.209 76 L C 2.387 179.165 176.870 -0.154 0.000 1.083 76 L CA 2.055 56.807 54.840 -0.146 0.000 0.752 76 L CB -0.793 41.201 42.059 -0.109 0.000 0.899 76 L HN 0.486 nan 8.230 nan 0.000 0.433 77 N N 0.136 118.690 118.700 -0.243 0.000 2.120 77 N HA -0.200 4.540 4.740 0.000 0.000 0.188 77 N C 2.062 177.530 175.510 -0.070 0.000 1.024 77 N CA 1.108 54.045 53.050 -0.187 0.000 0.852 77 N CB -0.052 38.274 38.487 -0.268 0.000 1.003 77 N HN 0.212 nan 8.380 nan 0.000 0.424 78 F N 1.119 121.010 119.950 -0.099 0.000 2.095 78 F HA -0.170 4.357 4.527 0.000 0.000 0.298 78 F C 2.159 177.872 175.800 -0.146 0.000 1.104 78 F CA 0.484 58.416 58.000 -0.113 0.000 1.232 78 F CB -0.162 38.773 39.000 -0.108 0.000 0.987 78 F HN 0.056 nan 8.300 nan 0.000 0.475 79 L N -0.328 120.890 121.223 -0.008 0.000 2.275 79 L HA -0.123 4.217 4.340 0.000 0.000 0.215 79 L C 1.794 178.617 176.870 -0.078 0.000 1.119 79 L CA 1.102 55.808 54.840 -0.222 0.000 0.790 79 L CB -0.475 41.350 42.059 -0.390 0.000 0.919 79 L HN 0.091 nan 8.230 nan 0.000 0.443 80 R N -0.284 120.201 120.500 -0.023 0.000 2.362 80 R HA 0.184 4.524 4.340 0.000 0.000 0.227 80 R C 1.176 177.483 176.300 0.011 0.000 0.905 80 R CA 0.503 56.608 56.100 0.007 0.000 1.067 80 R CB 0.515 30.811 30.300 -0.008 0.000 1.078 80 R HN 0.318 nan 8.270 nan 0.000 0.516 81 G N 0.423 109.234 108.800 0.018 0.000 2.160 81 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 81 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 81 G C 0.589 175.492 174.900 0.006 0.000 1.008 81 G CA 0.211 45.320 45.100 0.015 0.000 0.724 81 G HN 0.509 nan 8.290 nan 0.000 0.514 82 G N -0.833 107.969 108.800 0.005 0.000 3.126 82 G HA2 0.648 4.608 3.960 0.000 0.000 0.224 82 G HA3 0.648 4.608 3.960 0.000 0.000 0.224 82 G C 0.726 175.614 174.900 -0.020 0.000 1.142 82 G CA 1.119 46.210 45.100 -0.015 0.000 0.759 82 G HN 1.473 nan 8.290 nan 0.000 0.550 83 A N -0.298 122.539 122.820 0.027 0.000 2.252 83 A HA 0.771 5.091 4.320 0.000 0.000 0.305 83 A C 1.763 179.293 177.584 -0.090 0.000 1.097 83 A CA 0.331 52.391 52.037 0.038 0.000 0.849 83 A CB 0.807 19.998 19.000 0.319 0.000 1.142 83 A HN 0.622 nan 8.150 nan 0.000 0.499 84 A N 0.252 122.963 122.820 -0.181 0.000 1.908 84 A HA -0.131 4.189 4.320 0.000 0.000 0.218 84 A C 1.919 179.138 177.584 -0.607 0.000 1.181 84 A CA 2.053 53.789 52.037 -0.502 0.000 0.627 84 A CB -0.753 17.935 19.000 -0.520 0.000 0.818 84 A HN 1.120 nan 8.150 nan 0.000 0.445 85 I N 0.917 121.298 120.570 -0.316 0.000 2.264 85 I HA -0.271 3.899 4.170 0.000 0.000 0.248 85 I C 1.730 177.751 176.117 -0.160 0.000 1.111 85 I CA 2.063 63.224 61.300 -0.231 0.000 1.382 85 I CB -0.643 37.190 38.000 -0.279 0.000 1.060 85 I HN 0.423 nan 8.210 nan 0.000 0.418 86 N N -0.122 118.498 118.700 -0.132 0.000 2.120 86 N HA -0.197 4.543 4.740 0.000 0.000 0.188 86 N C 1.746 177.226 175.510 -0.051 0.000 1.024 86 N CA 1.226 54.231 53.050 -0.075 0.000 0.852 86 N CB -0.185 38.281 38.487 -0.035 0.000 1.003 86 N HN 0.362 nan 8.380 nan 0.000 0.424 87 Q N -0.044 119.700 119.800 -0.094 0.000 2.079 87 Q HA -0.029 4.311 4.340 0.000 0.000 0.200 87 Q C 1.676 177.768 176.000 0.153 0.000 0.974 87 Q CA 1.088 56.879 55.803 -0.020 0.000 0.840 87 Q CB -0.420 28.265 28.738 -0.088 0.000 0.898 87 Q HN 0.398 nan 8.270 nan 0.000 0.430 88 F N 0.725 120.658 119.950 -0.029 0.000 2.186 88 F HA 0.015 4.542 4.527 0.000 0.000 0.299 88 F C 2.362 178.138 175.800 -0.040 0.000 1.090 88 F CA 0.447 58.426 58.000 -0.036 0.000 1.307 88 F CB -1.344 37.629 39.000 -0.045 0.000 1.019 88 F HN 0.043 nan 8.300 nan 0.000 0.489 89 A N -0.010 122.894 122.820 0.140 0.000 1.933 89 A HA -0.151 4.169 4.320 0.000 0.000 0.218 89 A C 2.204 179.808 177.584 0.033 0.000 1.175 89 A CA 1.322 53.389 52.037 0.051 0.000 0.628 89 A CB -1.060 17.936 19.000 -0.006 0.000 0.814 89 A HN 0.321 nan 8.150 nan 0.000 0.444 90 L N -0.359 120.887 121.223 0.038 0.000 2.046 90 L HA -0.028 4.312 4.340 0.000 0.000 0.208 90 L C 2.516 179.402 176.870 0.027 0.000 1.077 90 L CA 2.168 57.021 54.840 0.023 0.000 0.747 90 L CB -0.540 41.533 42.059 0.024 0.000 0.896 90 L HN 0.306 nan 8.230 nan 0.000 0.432 91 A N -1.277 121.572 122.820 0.049 0.000 2.167 91 A HA 0.359 4.679 4.320 0.000 0.000 0.214 91 A C 1.915 179.500 177.584 0.001 0.000 1.151 91 A CA 0.897 52.950 52.037 0.026 0.000 0.735 91 A CB -0.634 18.388 19.000 0.036 0.000 0.802 91 A HN 0.483 nan 8.150 nan 0.000 0.467 92 A N -0.871 121.953 122.820 0.007 0.000 2.564 92 A HA 0.443 4.763 4.320 0.000 0.000 0.279 92 A C 0.372 177.950 177.584 -0.011 0.000 1.232 92 A CA 0.570 52.600 52.037 -0.012 0.000 0.950 92 A CB -0.239 18.753 19.000 -0.013 0.000 1.138 92 A HN 0.408 nan 8.150 nan 0.000 0.526 93 D N -0.930 119.465 120.400 -0.008 0.000 2.803 93 D HA -0.199 4.441 4.640 0.000 0.000 0.233 93 D C -0.493 175.803 176.300 -0.007 0.000 1.182 93 D CA 1.034 55.027 54.000 -0.011 0.000 0.726 93 D CB -1.685 39.105 40.800 -0.017 0.000 0.987 93 D HN 0.466 nan 8.370 nan 0.000 0.412 94 C N 1.954 121.252 119.300 -0.005 0.000 2.431 94 C HA 0.863 5.323 4.460 0.000 0.000 0.321 94 C C 0.459 175.437 174.990 -0.020 0.000 1.202 94 C CA 0.038 59.057 59.018 0.002 0.000 1.398 94 C CB 0.323 28.068 27.740 0.009 0.000 2.047 94 C HN 0.713 nan 8.230 nan 0.000 0.465 95 A N 4.712 127.523 122.820 -0.014 0.000 2.407 95 A HA 0.613 4.933 4.320 0.000 0.000 0.248 95 A C -0.403 177.085 177.584 -0.160 0.000 1.082 95 A CA -0.128 51.841 52.037 -0.113 0.000 0.785 95 A CB 0.412 19.362 19.000 -0.085 0.000 1.020 95 A HN 1.045 nan 8.150 nan 0.000 0.489 96 V N 2.772 122.500 119.914 -0.311 0.000 2.409 96 V HA 0.429 4.549 4.120 0.000 0.000 0.291 96 V C -1.149 174.704 176.094 -0.403 0.000 1.020 96 V CA -0.201 61.950 62.300 -0.250 0.000 0.848 96 V CB 0.656 32.364 31.823 -0.192 0.000 0.990 96 V HN 0.760 nan 8.190 nan 0.000 0.430 97 Y N 2.818 123.077 120.300 -0.069 0.000 2.446 97 Y HA 0.724 5.274 4.550 0.000 0.000 0.345 97 Y C -0.060 175.797 175.900 -0.072 0.000 0.984 97 Y CA -1.000 57.072 58.100 -0.046 0.000 1.058 97 Y CB 2.244 40.684 38.460 -0.032 0.000 1.220 97 Y HN 0.349 nan 8.280 nan 0.000 0.455 98 V N 4.199 124.175 119.914 0.104 0.000 2.555 98 V HA 0.479 4.599 4.120 0.000 0.000 0.302 98 V C -1.126 175.014 176.094 0.076 0.000 1.038 98 V CA -0.793 61.544 62.300 0.061 0.000 0.887 98 V CB 1.928 33.797 31.823 0.076 0.000 0.991 98 V HN 0.546 nan 8.190 nan 0.000 0.434 99 L N 3.721 124.978 121.223 0.056 0.000 2.372 99 L HA 0.678 5.018 4.340 0.000 0.000 0.274 99 L C -0.827 176.067 176.870 0.040 0.000 0.988 99 L CA -0.118 54.747 54.840 0.041 0.000 0.833 99 L CB 1.659 43.727 42.059 0.015 0.000 1.236 99 L HN 0.712 nan 8.230 nan 0.000 0.410 100 D N 3.676 124.097 120.400 0.035 0.000 2.359 100 D HA 0.307 4.947 4.640 0.000 0.000 0.230 100 D C 0.581 176.888 176.300 0.012 0.000 1.118 100 D CA -0.172 53.844 54.000 0.027 0.000 0.844 100 D CB 1.350 42.164 40.800 0.024 0.000 1.059 100 D HN 0.397 nan 8.370 nan 0.000 0.493 101 V N 1.492 121.408 119.914 0.004 0.000 3.528 101 V HA 0.574 4.694 4.120 0.000 0.000 0.294 101 V C 1.033 177.115 176.094 -0.020 0.000 1.404 101 V CA 0.317 62.613 62.300 -0.007 0.000 1.065 101 V CB 0.446 32.264 31.823 -0.009 0.000 0.904 101 V HN 0.602 nan 8.190 nan 0.000 0.435 102 G N -0.042 108.744 108.800 -0.023 0.000 4.990 102 G HA2 0.280 4.240 3.960 0.000 0.000 0.221 102 G HA3 0.280 4.240 3.960 0.000 0.000 0.221 102 G C -0.402 174.474 174.900 -0.039 0.000 0.986 102 G CA 0.053 45.129 45.100 -0.040 0.000 1.002 102 G HN 0.183 nan 8.290 nan 0.000 0.531 103 V N 1.137 121.040 119.914 -0.019 0.000 2.686 103 V HA 0.315 4.435 4.120 0.000 0.000 0.295 103 V C 0.924 177.010 176.094 -0.013 0.000 1.055 103 V CA -0.410 61.883 62.300 -0.013 0.000 1.050 103 V CB 1.831 33.651 31.823 -0.005 0.000 0.984 103 V HN 0.112 nan 8.190 nan 0.000 0.482 104 V N 4.651 124.559 119.914 -0.010 0.000 2.555 104 V HA 0.672 4.792 4.120 0.000 0.000 0.286 104 V C 0.749 176.838 176.094 -0.007 0.000 1.044 104 V CA 1.113 63.409 62.300 -0.007 0.000 1.026 104 V CB 0.252 32.073 31.823 -0.002 0.000 0.981 104 V HN 1.373 nan 8.190 nan 0.000 0.480 105 G N 4.688 113.484 108.800 -0.006 0.000 2.619 105 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 105 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 105 G C -0.805 174.092 174.900 -0.005 0.000 1.256 105 G CA -0.792 44.304 45.100 -0.006 0.000 0.826 105 G HN 0.681 nan 8.290 nan 0.000 0.619 106 E N -0.627 119.571 120.200 -0.003 0.000 2.283 106 E HA 0.672 5.022 4.350 0.000 0.000 0.271 106 E C 0.073 176.672 176.600 -0.000 0.000 1.031 106 E CA -0.515 55.885 56.400 -0.000 0.000 0.868 106 E CB 1.553 31.255 29.700 0.002 0.000 1.094 106 E HN 0.457 nan 8.360 nan 0.000 0.401 107 L N 2.384 123.610 121.223 0.006 0.000 2.354 107 L HA 0.495 4.835 4.340 0.000 0.000 0.264 107 L C -2.215 174.668 176.870 0.022 0.000 1.008 107 L CA -2.149 52.696 54.840 0.009 0.000 0.819 107 L CB 1.999 44.063 42.059 0.009 0.000 1.339 107 L HN 0.412 nan 8.230 nan 0.000 0.420 108 P HA 0.157 nan 4.420 nan 0.000 0.281 108 P C -1.339 176.004 177.300 0.073 0.000 1.249 108 P CA -0.559 62.568 63.100 0.046 0.000 0.810 108 P CB 0.844 32.575 31.700 0.052 0.000 1.008 109 D N 1.336 121.774 120.400 0.063 0.000 2.458 109 D HA 0.105 4.745 4.640 0.000 0.000 0.243 109 D C 0.186 176.558 176.300 0.120 0.000 1.146 109 D CA 1.194 55.237 54.000 0.073 0.000 0.877 109 D CB -0.011 40.812 40.800 0.039 0.000 1.176 109 D HN 0.391 nan 8.370 nan 0.000 0.461 110 H N 2.531 121.613 119.070 0.019 0.000 3.029 110 H HA 0.153 4.709 4.556 0.000 0.000 0.358 110 H C -2.174 173.169 175.328 0.025 0.000 1.129 110 H CA -1.418 54.641 56.048 0.018 0.000 1.230 110 H CB 2.537 32.310 29.762 0.020 0.000 1.827 110 H HN 0.095 nan 8.280 nan 0.000 0.530 111 P HA -0.060 nan 4.420 nan 0.000 0.219 111 P C 1.003 178.430 177.300 0.212 0.000 1.146 111 P CA 1.427 64.554 63.100 0.044 0.000 0.808 111 P CB 0.020 31.670 31.700 -0.084 0.000 0.779 112 G N -0.782 108.306 108.800 0.480 0.000 3.141 112 G HA2 0.262 4.222 3.960 0.000 0.000 0.218 112 G HA3 0.262 4.222 3.960 0.000 0.000 0.218 112 G C 0.084 175.088 174.900 0.174 0.000 1.170 112 G CA -0.017 45.228 45.100 0.242 0.000 0.769 112 G HN 0.250 nan 8.290 nan 0.000 0.546 113 L N 0.226 121.574 121.223 0.208 0.000 2.362 113 L HA 0.739 5.080 4.340 0.000 0.000 0.275 113 L C -1.192 175.747 176.870 0.115 0.000 0.998 113 L CA -1.082 53.830 54.840 0.120 0.000 0.820 113 L CB 2.170 44.275 42.059 0.077 0.000 1.270 113 L HN -0.085 nan 8.230 nan 0.000 0.415 114 L N 5.216 126.492 121.223 0.088 0.000 2.276 114 L HA 0.480 4.820 4.340 0.000 0.000 0.286 114 L C -0.510 176.387 176.870 0.044 0.000 1.024 114 L CA -0.232 54.645 54.840 0.061 0.000 0.826 114 L CB 0.578 42.663 42.059 0.043 0.000 1.211 114 L HN 0.566 nan 8.230 nan 0.000 0.422 115 K N 5.950 126.373 120.400 0.039 0.000 2.250 115 K HA 0.381 4.701 4.320 0.000 0.000 0.280 115 K C -0.354 176.257 176.600 0.018 0.000 1.098 115 K CA -0.465 55.839 56.287 0.029 0.000 0.916 115 K CB 0.688 33.206 32.500 0.030 0.000 1.209 115 K HN 0.427 nan 8.250 nan 0.000 0.461 116 R N 2.595 123.103 120.500 0.013 0.000 2.688 116 R HA 0.078 4.418 4.340 0.000 0.000 0.396 116 R C -0.406 175.895 176.300 0.002 0.000 1.081 116 R CA -0.427 55.677 56.100 0.006 0.000 1.093 116 R CB 0.325 30.627 30.300 0.004 0.000 1.338 116 R HN 0.432 nan 8.270 nan 0.000 0.613 117 K N 1.343 121.744 120.400 0.002 0.000 2.430 117 K HA 0.018 4.338 4.320 0.000 0.000 0.280 117 K C 1.031 177.627 176.600 -0.006 0.000 1.063 117 K CA 0.034 56.319 56.287 -0.003 0.000 1.071 117 K CB 0.762 33.260 32.500 -0.002 0.000 0.899 117 K HN -0.106 nan 8.250 nan 0.000 0.473 118 V N 5.218 125.125 119.914 -0.011 0.000 2.446 118 V HA -0.107 4.013 4.120 0.000 0.000 0.244 118 V C 0.702 176.789 176.094 -0.013 0.000 1.039 118 V CA 1.324 63.617 62.300 -0.012 0.000 1.045 118 V CB -0.576 31.238 31.823 -0.015 0.000 0.681 118 V HN 0.918 nan 8.190 nan 0.000 0.459 119 R N -0.177 120.312 120.500 -0.018 0.000 2.712 119 R HA 0.335 4.675 4.340 0.000 0.000 0.272 119 R C -3.148 173.138 176.300 -0.023 0.000 1.032 119 R CA -1.534 54.555 56.100 -0.018 0.000 0.874 119 R CB 0.921 31.210 30.300 -0.019 0.000 1.256 119 R HN -0.122 nan 8.270 nan 0.000 0.468 120 P HA 0.118 nan 4.420 nan 0.000 0.244 120 P C 0.096 177.379 177.300 -0.027 0.000 1.769 120 P CA 0.922 64.011 63.100 -0.019 0.000 1.102 120 P CB 0.199 31.893 31.700 -0.010 0.000 1.937 121 G N 2.357 111.128 108.800 -0.048 0.000 2.787 121 G HA2 -0.131 3.830 3.960 0.000 0.000 0.685 121 G HA3 -0.131 3.830 3.960 0.000 0.000 0.685 121 G C -0.136 174.720 174.900 -0.072 0.000 1.437 121 G CA -0.400 44.654 45.100 -0.077 0.000 0.872 121 G HN 0.630 nan 8.290 nan 0.000 0.566 122 T N -0.748 113.743 114.554 -0.104 0.000 2.816 122 T HA 0.846 5.196 4.350 0.000 0.000 0.282 122 T C 1.071 175.762 174.700 -0.015 0.000 0.993 122 T CA 0.650 62.713 62.100 -0.061 0.000 0.994 122 T CB 1.531 70.357 68.868 -0.070 0.000 1.025 122 T HN 2.309 nan 8.240 nan 0.000 0.529 123 A N 1.155 123.975 122.820 -0.000 0.000 2.280 123 A HA 0.413 4.733 4.320 0.000 0.000 0.268 123 A C 0.711 178.312 177.584 0.029 0.000 1.111 123 A CA -0.716 51.329 52.037 0.013 0.000 0.814 123 A CB -0.224 18.783 19.000 0.012 0.000 1.093 123 A HN 0.868 nan 8.150 nan 0.000 0.498 124 N N 0.334 119.053 118.700 0.033 0.000 2.416 124 N HA 0.077 4.817 4.740 0.000 0.000 0.271 124 N C 0.918 176.453 175.510 0.041 0.000 1.245 124 N CA -0.196 52.879 53.050 0.043 0.000 0.940 124 N CB 0.268 38.776 38.487 0.035 0.000 1.175 124 N HN 0.590 nan 8.380 nan 0.000 0.483 125 L N 2.972 124.227 121.223 0.053 0.000 2.353 125 L HA 0.106 4.446 4.340 0.000 0.000 0.220 125 L C 1.725 178.618 176.870 0.038 0.000 1.133 125 L CA 1.626 56.494 54.840 0.047 0.000 0.798 125 L CB -0.713 41.382 42.059 0.061 0.000 0.922 125 L HN 0.432 nan 8.230 nan 0.000 0.445 126 A N -1.044 121.798 122.820 0.037 0.000 2.123 126 A HA 0.051 4.371 4.320 0.000 0.000 0.214 126 A C 2.053 179.652 177.584 0.026 0.000 1.152 126 A CA 0.731 52.786 52.037 0.031 0.000 0.728 126 A CB -0.166 18.852 19.000 0.030 0.000 0.814 126 A HN 0.574 nan 8.150 nan 0.000 0.464 127 Q N -1.217 118.599 119.800 0.026 0.000 2.245 127 Q HA 0.313 4.653 4.340 0.000 0.000 0.236 127 Q C 0.644 176.657 176.000 0.022 0.000 0.842 127 Q CA 0.880 56.697 55.803 0.022 0.000 0.945 127 Q CB 1.254 30.005 28.738 0.021 0.000 1.122 127 Q HN 0.571 nan 8.270 nan 0.000 0.506 128 G N 1.483 110.297 108.800 0.023 0.000 2.342 128 G HA2 0.280 4.240 3.960 0.000 0.000 0.297 128 G HA3 0.280 4.240 3.960 0.000 0.000 0.297 128 G C -3.105 171.808 174.900 0.022 0.000 1.313 128 G CA -0.911 44.202 45.100 0.022 0.000 0.830 128 G HN -0.252 nan 8.290 nan 0.000 0.506 129 P HA 0.259 nan 4.420 nan 0.000 0.264 129 P C 0.915 178.225 177.300 0.017 0.000 1.193 129 P CA 0.813 63.923 63.100 0.018 0.000 0.763 129 P CB 1.411 33.121 31.700 0.016 0.000 0.810 130 A N 4.920 127.751 122.820 0.018 0.000 1.930 130 A HA -0.022 4.298 4.320 0.000 0.000 0.217 130 A C 1.349 178.935 177.584 0.004 0.000 1.175 130 A CA 1.632 53.680 52.037 0.018 0.000 0.627 130 A CB -0.622 18.395 19.000 0.029 0.000 0.815 130 A HN 0.776 nan 8.150 nan 0.000 0.443 131 M N -3.296 116.305 119.600 0.002 0.000 2.880 131 M HA 0.481 4.961 4.480 0.000 0.000 0.269 131 M C -0.568 175.732 176.300 0.001 0.000 1.248 131 M CA -0.338 54.960 55.300 -0.003 0.000 0.821 131 M CB 1.301 33.895 32.600 -0.011 0.000 1.650 131 M HN 0.100 nan 8.290 nan 0.000 0.479 132 T N -2.436 112.118 114.554 0.000 0.000 2.874 132 T HA 0.524 4.874 4.350 0.000 0.000 0.281 132 T C -2.385 172.316 174.700 0.002 0.000 0.994 132 T CA -1.424 60.678 62.100 0.003 0.000 1.015 132 T CB 0.984 69.854 68.868 0.004 0.000 1.028 132 T HN 0.522 nan 8.240 nan 0.000 0.523 133 P HA -0.096 nan 4.420 nan 0.000 0.218 133 P C 1.576 178.877 177.300 0.002 0.000 1.148 133 P CA 0.635 63.736 63.100 0.002 0.000 0.822 133 P CB 0.106 31.809 31.700 0.004 0.000 0.784 134 E N 0.483 120.684 120.200 0.002 0.000 2.110 134 E HA -0.217 4.133 4.350 0.000 0.000 0.193 134 E C 1.666 178.265 176.600 -0.000 0.000 0.988 134 E CA 1.396 57.797 56.400 0.002 0.000 0.804 134 E CB -0.182 29.519 29.700 0.002 0.000 0.745 134 E HN 0.336 nan 8.360 nan 0.000 0.458 135 E N 0.108 120.307 120.200 -0.002 0.000 2.107 135 E HA -0.101 4.249 4.350 0.000 0.000 0.191 135 E C 2.057 178.654 176.600 -0.005 0.000 0.982 135 E CA 0.837 57.234 56.400 -0.005 0.000 0.809 135 E CB -0.109 29.586 29.700 -0.008 0.000 0.756 135 E HN 0.287 nan 8.360 nan 0.000 0.459 136 A N 1.517 124.335 122.820 -0.004 0.000 1.902 136 A HA -0.255 4.065 4.320 0.000 0.000 0.217 136 A C 2.097 179.681 177.584 0.001 0.000 1.181 136 A CA 1.785 53.820 52.037 -0.002 0.000 0.623 136 A CB -0.404 18.596 19.000 -0.000 0.000 0.818 136 A HN 0.169 nan 8.150 nan 0.000 0.443 137 E N 0.237 120.438 120.200 0.001 0.000 2.077 137 E HA -0.174 4.176 4.350 0.000 0.000 0.193 137 E C 2.136 178.736 176.600 0.001 0.000 0.989 137 E CA 1.594 57.995 56.400 0.003 0.000 0.800 137 E CB -0.272 29.430 29.700 0.003 0.000 0.746 137 E HN 0.583 nan 8.360 nan 0.000 0.452 138 R N -0.275 120.225 120.500 -0.001 0.000 2.096 138 R HA -0.036 4.304 4.340 0.000 0.000 0.235 138 R C 2.356 178.654 176.300 -0.003 0.000 1.127 138 R CA 1.125 57.224 56.100 -0.002 0.000 0.968 138 R CB -0.378 29.920 30.300 -0.003 0.000 0.861 138 R HN 0.267 nan 8.270 nan 0.000 0.440 139 A N 1.138 123.955 122.820 -0.004 0.000 1.898 139 A HA -0.151 4.169 4.320 0.000 0.000 0.216 139 A C 2.086 179.669 177.584 -0.002 0.000 1.181 139 A CA 0.963 52.997 52.037 -0.005 0.000 0.620 139 A CB -0.444 18.552 19.000 -0.007 0.000 0.819 139 A HN 0.249 nan 8.150 nan 0.000 0.442 140 L N -0.153 121.071 121.223 0.002 0.000 2.012 140 L HA -0.136 4.204 4.340 0.000 0.000 0.210 140 L C 2.307 179.179 176.870 0.003 0.000 1.073 140 L CA 1.744 56.588 54.840 0.007 0.000 0.748 140 L CB -0.341 41.725 42.059 0.013 0.000 0.891 140 L HN 0.411 nan 8.230 nan 0.000 0.431 141 L N -0.791 120.432 121.223 0.001 0.000 2.093 141 L HA -0.155 4.185 4.340 0.000 0.000 0.208 141 L C 2.670 179.535 176.870 -0.009 0.000 1.085 141 L CA 1.000 55.839 54.840 -0.002 0.000 0.755 141 L CB -0.947 41.111 42.059 -0.001 0.000 0.904 141 L HN 0.379 nan 8.230 nan 0.000 0.435 142 A N 0.405 123.220 122.820 -0.009 0.000 1.933 142 A HA -0.096 4.224 4.320 0.000 0.000 0.218 142 A C 2.408 179.979 177.584 -0.022 0.000 1.175 142 A CA 1.623 53.652 52.037 -0.013 0.000 0.628 142 A CB -1.086 17.909 19.000 -0.008 0.000 0.814 142 A HN 0.432 nan 8.150 nan 0.000 0.444 143 G N -0.567 108.219 108.800 -0.022 0.000 2.402 143 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 143 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 143 G C 1.769 176.641 174.900 -0.046 0.000 1.162 143 G CA 0.824 45.901 45.100 -0.038 0.000 0.777 143 G HN 0.546 nan 8.290 nan 0.000 0.539 144 R N 0.097 120.581 120.500 -0.027 0.000 2.091 144 R HA -0.048 4.292 4.340 0.000 0.000 0.238 144 R C 2.473 178.748 176.300 -0.043 0.000 1.136 144 R CA 1.394 57.478 56.100 -0.026 0.000 0.959 144 R CB -0.342 29.953 30.300 -0.009 0.000 0.856 144 R HN 0.497 nan 8.270 nan 0.000 0.437 145 E N 0.413 120.589 120.200 -0.039 0.000 2.058 145 E HA -0.219 4.131 4.350 0.000 0.000 0.194 145 E C 1.923 178.477 176.600 -0.077 0.000 0.997 145 E CA 1.331 57.704 56.400 -0.046 0.000 0.801 145 E CB -0.040 29.642 29.700 -0.031 0.000 0.746 145 E HN 0.381 nan 8.360 nan 0.000 0.450 146 A N 1.044 123.814 122.820 -0.084 0.000 1.902 146 A HA -0.090 4.230 4.320 0.000 0.000 0.217 146 A C 2.359 179.816 177.584 -0.212 0.000 1.181 146 A CA 1.787 53.745 52.037 -0.132 0.000 0.623 146 A CB -0.684 18.262 19.000 -0.090 0.000 0.818 146 A HN 0.409 nan 8.150 nan 0.000 0.443 147 A N -0.223 122.503 122.820 -0.156 0.000 1.898 147 A HA -0.128 4.192 4.320 0.000 0.000 0.216 147 A C 2.170 179.663 177.584 -0.152 0.000 1.181 147 A CA 2.061 54.003 52.037 -0.157 0.000 0.620 147 A CB -0.429 18.511 19.000 -0.100 0.000 0.819 147 A HN 0.441 nan 8.150 nan 0.000 0.442 148 R N 0.312 120.743 120.500 -0.114 0.000 2.096 148 R HA -0.094 4.246 4.340 0.000 0.000 0.235 148 R C 2.222 178.450 176.300 -0.122 0.000 1.127 148 R CA 2.029 58.074 56.100 -0.091 0.000 0.968 148 R CB -0.672 29.591 30.300 -0.061 0.000 0.861 148 R HN 0.561 nan 8.270 nan 0.000 0.440 149 R N -0.390 120.007 120.500 -0.173 0.000 2.092 149 R HA -0.033 4.308 4.340 0.000 0.000 0.231 149 R C 1.928 178.046 176.300 -0.303 0.000 1.119 149 R CA 1.392 57.374 56.100 -0.198 0.000 0.970 149 R CB -0.354 29.820 30.300 -0.210 0.000 0.864 149 R HN 0.297 nan 8.270 nan 0.000 0.440 150 A N 1.182 123.698 122.820 -0.505 0.000 1.902 150 A HA -0.139 4.181 4.320 0.000 0.000 0.217 150 A C 2.131 179.627 177.584 -0.147 0.000 1.181 150 A CA 1.409 53.134 52.037 -0.519 0.000 0.623 150 A CB -0.458 18.252 19.000 -0.485 0.000 0.818 150 A HN 0.352 nan 8.150 nan 0.000 0.443 151 I N -0.286 120.215 120.570 -0.116 0.000 2.202 151 I HA -0.243 3.927 4.170 0.000 0.000 0.242 151 I C 2.923 179.023 176.117 -0.028 0.000 1.091 151 I CA 1.037 62.310 61.300 -0.045 0.000 1.368 151 I CB -0.351 37.627 38.000 -0.037 0.000 1.058 151 I HN 0.335 nan 8.210 nan 0.000 0.410 152 A N 0.351 123.146 122.820 -0.042 0.000 2.019 152 A HA -0.178 4.142 4.320 0.000 0.000 0.219 152 A C 2.023 179.608 177.584 0.002 0.000 1.164 152 A CA 1.416 53.441 52.037 -0.020 0.000 0.644 152 A CB -0.495 18.489 19.000 -0.027 0.000 0.805 152 A HN 0.485 nan 8.150 nan 0.000 0.449 153 E N -1.495 118.712 120.200 0.013 0.000 2.489 153 E HA 0.252 4.602 4.350 0.000 0.000 0.193 153 E C 0.974 177.610 176.600 0.060 0.000 1.057 153 E CA 0.364 56.800 56.400 0.059 0.000 0.866 153 E CB -0.000 29.783 29.700 0.139 0.000 0.916 153 E HN 0.745 nan 8.360 nan 0.000 0.500 154 G N 1.249 110.072 108.800 0.038 0.000 2.175 154 G HA2 -0.209 3.751 3.960 0.000 0.000 0.182 154 G HA3 -0.209 3.751 3.960 0.000 0.000 0.182 154 G C 0.372 175.294 174.900 0.037 0.000 1.003 154 G CA -0.208 44.912 45.100 0.034 0.000 0.666 154 G HN 0.407 nan 8.290 nan 0.000 0.506 155 A N 0.746 123.592 122.820 0.043 0.000 2.520 155 A HA 0.607 4.927 4.320 0.000 0.000 0.245 155 A C 1.527 179.129 177.584 0.030 0.000 1.072 155 A CA 1.683 53.747 52.037 0.045 0.000 0.761 155 A CB 0.275 19.303 19.000 0.048 0.000 1.004 155 A HN 1.520 nan 8.150 nan 0.000 0.499 156 T N -0.337 114.231 114.554 0.024 0.000 3.023 156 T HA 0.420 4.770 4.350 0.000 0.000 0.253 156 T C 0.175 174.886 174.700 0.018 0.000 1.038 156 T CA 0.603 62.712 62.100 0.016 0.000 0.962 156 T CB -0.888 67.980 68.868 -0.001 0.000 1.018 156 T HN 1.111 nan 8.240 nan 0.000 0.521 157 L N -1.238 120.001 121.223 0.026 0.000 2.505 157 L HA 0.914 5.254 4.340 0.000 0.000 0.259 157 L C -1.905 175.002 176.870 0.062 0.000 0.952 157 L CA -1.609 53.253 54.840 0.037 0.000 0.840 157 L CB 2.031 44.084 42.059 -0.011 0.000 1.358 157 L HN -0.022 nan 8.230 nan 0.000 0.409 158 L N 2.443 123.726 121.223 0.101 0.000 2.386 158 L HA 1.008 5.348 4.340 0.000 0.000 0.271 158 L C -0.569 176.388 176.870 0.145 0.000 0.993 158 L CA -0.118 54.781 54.840 0.099 0.000 0.819 158 L CB 1.837 43.946 42.059 0.084 0.000 1.294 158 L HN 1.003 nan 8.230 nan 0.000 0.414 159 A N 3.414 126.288 122.820 0.090 0.000 2.430 159 A HA 1.014 5.334 4.320 0.000 0.000 0.300 159 A C -1.207 176.360 177.584 -0.028 0.000 1.124 159 A CA -0.144 51.964 52.037 0.118 0.000 0.766 159 A CB 1.611 20.678 19.000 0.112 0.000 1.328 159 A HN 1.113 nan 8.150 nan 0.000 0.424 160 A N -0.242 122.550 122.820 -0.046 0.000 2.380 160 A HA 0.900 5.220 4.320 0.000 0.000 0.315 160 A C 0.105 177.679 177.584 -0.015 0.000 1.101 160 A CA -0.082 51.861 52.037 -0.157 0.000 0.771 160 A CB 1.521 20.264 19.000 -0.429 0.000 1.287 160 A HN 2.028 nan 8.150 nan 0.000 0.436 161 G N 0.398 109.172 108.800 -0.043 0.000 2.605 161 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 161 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 161 G C -1.594 173.301 174.900 -0.009 0.000 1.304 161 G CA -0.455 44.629 45.100 -0.027 0.000 0.941 161 G HN 0.865 nan 8.290 nan 0.000 0.475 162 D N -0.857 119.559 120.400 0.026 0.000 2.575 162 D HA 0.645 5.285 4.640 0.000 0.000 0.236 162 D C -1.148 175.218 176.300 0.110 0.000 1.075 162 D CA -0.904 53.134 54.000 0.064 0.000 0.860 162 D CB 2.569 43.413 40.800 0.073 0.000 1.475 162 D HN 0.345 nan 8.370 nan 0.000 0.474 163 M N 1.158 120.846 119.600 0.147 0.000 2.221 163 M HA 0.526 5.006 4.480 0.000 0.000 0.259 163 M C -1.728 174.662 176.300 0.150 0.000 1.001 163 M CA 0.028 55.439 55.300 0.186 0.000 1.009 163 M CB 1.822 34.628 32.600 0.343 0.000 1.939 163 M HN 0.725 nan 8.290 nan 0.000 0.477 164 G N 5.560 114.440 108.800 0.133 0.000 2.193 164 G HA2 0.419 4.379 3.960 0.000 0.000 0.305 164 G HA3 0.419 4.379 3.960 0.000 0.000 0.305 164 G C -1.424 173.554 174.900 0.131 0.000 1.427 164 G CA -0.758 44.458 45.100 0.193 0.000 1.137 164 G HN 0.599 nan 8.290 nan 0.000 0.576 165 I N 1.806 122.445 120.570 0.116 0.000 2.668 165 I HA 0.284 4.454 4.170 0.000 0.000 0.285 165 I C 1.637 177.782 176.117 0.046 0.000 1.168 165 I CA 1.880 63.227 61.300 0.078 0.000 1.424 165 I CB 0.443 38.498 38.000 0.091 0.000 1.377 165 I HN 1.466 nan 8.210 nan 0.000 0.560 166 G N 5.754 114.538 108.800 -0.027 0.000 2.176 166 G HA2 -0.313 3.647 3.960 0.000 0.000 0.253 166 G HA3 -0.313 3.647 3.960 0.000 0.000 0.253 166 G C 0.832 175.502 174.900 -0.383 0.000 0.979 166 G CA 0.458 45.491 45.100 -0.111 0.000 0.641 166 G HN 0.707 nan 8.290 nan 0.000 0.530 167 N N 1.251 119.657 118.700 -0.490 0.000 2.512 167 N HA -0.052 4.688 4.740 0.000 0.000 0.183 167 N C 1.896 177.292 175.510 -0.190 0.000 1.073 167 N CA 2.186 54.866 53.050 -0.617 0.000 0.911 167 N CB -1.008 37.299 38.487 -0.300 0.000 0.964 167 N HN 0.745 nan 8.380 nan 0.000 0.447 168 T N -4.321 110.210 114.554 -0.038 0.000 2.995 168 T HA -0.007 4.343 4.350 0.000 0.000 0.269 168 T C 1.637 176.435 174.700 0.163 0.000 1.091 168 T CA 1.308 63.502 62.100 0.156 0.000 1.128 168 T CB -0.768 68.217 68.868 0.195 0.000 0.891 168 T HN 0.097 nan 8.240 nan 0.000 0.492 169 T N 1.877 116.454 114.554 0.039 0.000 2.851 169 T HA 0.263 4.613 4.350 0.000 0.000 0.262 169 T C 2.488 177.210 174.700 0.037 0.000 1.043 169 T CA 0.988 63.119 62.100 0.052 0.000 1.140 169 T CB -0.697 68.184 68.868 0.020 0.000 0.872 169 T HN 0.567 nan 8.240 nan 0.000 0.446 170 A N 1.468 124.273 122.820 -0.026 0.000 1.933 170 A HA 0.181 4.501 4.320 0.000 0.000 0.218 170 A C 2.587 180.164 177.584 -0.013 0.000 1.175 170 A CA 1.757 53.803 52.037 0.016 0.000 0.628 170 A CB -0.989 18.061 19.000 0.082 0.000 0.814 170 A HN 0.489 nan 8.150 nan 0.000 0.444 171 A N -0.184 122.591 122.820 -0.075 0.000 1.930 171 A HA 0.202 4.522 4.320 0.000 0.000 0.217 171 A C 2.472 179.910 177.584 -0.243 0.000 1.175 171 A CA 1.907 53.790 52.037 -0.256 0.000 0.627 171 A CB -0.898 17.800 19.000 -0.503 0.000 0.815 171 A HN 0.995 nan 8.150 nan 0.000 0.443 172 A N -0.109 122.749 122.820 0.063 0.000 1.898 172 A HA 0.195 4.515 4.320 0.000 0.000 0.216 172 A C 2.494 180.147 177.584 0.114 0.000 1.181 172 A CA 1.974 54.169 52.037 0.263 0.000 0.620 172 A CB -0.962 18.230 19.000 0.320 0.000 0.819 172 A HN 0.984 nan 8.150 nan 0.000 0.442 173 A N -0.457 122.401 122.820 0.064 0.000 1.877 173 A HA -0.023 4.297 4.320 0.000 0.000 0.216 173 A C 2.134 179.731 177.584 0.021 0.000 1.186 173 A CA 1.732 53.794 52.037 0.042 0.000 0.620 173 A CB -0.662 18.360 19.000 0.037 0.000 0.822 173 A HN 0.688 nan 8.150 nan 0.000 0.443 174 L N -0.207 121.016 121.223 0.000 0.000 2.046 174 L HA -0.101 4.239 4.340 0.000 0.000 0.208 174 L C 2.427 179.292 176.870 -0.008 0.000 1.077 174 L CA 2.795 57.628 54.840 -0.010 0.000 0.747 174 L CB -1.060 40.985 42.059 -0.024 0.000 0.896 174 L HN 0.372 nan 8.230 nan 0.000 0.432 175 T N -0.134 114.408 114.554 -0.019 0.000 2.708 175 T HA -0.131 4.219 4.350 0.000 0.000 0.266 175 T C 1.918 176.647 174.700 0.049 0.000 1.037 175 T CA 1.369 63.480 62.100 0.019 0.000 1.146 175 T CB -0.549 68.343 68.868 0.040 0.000 0.865 175 T HN 0.521 nan 8.240 nan 0.000 0.435 176 A N 1.503 124.355 122.820 0.053 0.000 1.908 176 A HA 0.096 4.416 4.320 0.000 0.000 0.218 176 A C 2.635 180.230 177.584 0.017 0.000 1.181 176 A CA 1.969 54.028 52.037 0.037 0.000 0.627 176 A CB -1.144 17.879 19.000 0.038 0.000 0.818 176 A HN 0.511 nan 8.150 nan 0.000 0.445 177 A N -0.286 122.541 122.820 0.011 0.000 1.877 177 A HA -0.026 4.294 4.320 0.000 0.000 0.216 177 A C 2.170 179.748 177.584 -0.010 0.000 1.186 177 A CA 1.518 53.552 52.037 -0.005 0.000 0.620 177 A CB -0.601 18.392 19.000 -0.011 0.000 0.822 177 A HN 0.475 nan 8.150 nan 0.000 0.443 178 L N -0.945 120.278 121.223 -0.001 0.000 2.109 178 L HA -0.058 4.282 4.340 0.000 0.000 0.207 178 L C 2.042 178.914 176.870 0.004 0.000 1.086 178 L CA 0.822 55.659 54.840 -0.005 0.000 0.760 178 L CB -0.368 41.699 42.059 0.014 0.000 0.910 178 L HN 0.336 nan 8.230 nan 0.000 0.437 179 L N -0.695 120.544 121.223 0.028 0.000 2.585 179 L HA 0.245 4.585 4.340 0.000 0.000 0.226 179 L C 1.247 178.126 176.870 0.015 0.000 1.113 179 L CA 0.346 55.209 54.840 0.038 0.000 0.876 179 L CB -0.190 41.911 42.059 0.071 0.000 1.072 179 L HN 0.424 nan 8.230 nan 0.000 0.468 180 G N 1.484 110.286 108.800 0.003 0.000 2.221 180 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 180 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 180 G C 0.004 174.900 174.900 -0.008 0.000 1.041 180 G CA 0.066 45.164 45.100 -0.004 0.000 0.807 180 G HN 0.230 nan 8.290 nan 0.000 0.502 181 L N 0.656 121.873 121.223 -0.009 0.000 2.375 181 L HA 0.614 4.954 4.340 0.000 0.000 0.268 181 L C -1.271 175.585 176.870 -0.022 0.000 1.058 181 L CA -2.311 52.510 54.840 -0.031 0.000 0.803 181 L CB 1.420 43.444 42.059 -0.057 0.000 1.212 181 L HN 0.029 nan 8.230 nan 0.000 0.451 182 P HA 0.267 nan 4.420 nan 0.000 0.279 182 P C -2.490 174.803 177.300 -0.011 0.000 1.252 182 P CA -1.804 61.285 63.100 -0.018 0.000 0.811 182 P CB 0.894 32.581 31.700 -0.022 0.000 1.035 183 P HA -0.187 nan 4.420 nan 0.000 0.216 183 P C 1.196 178.502 177.300 0.010 0.000 1.150 183 P CA 1.626 64.736 63.100 0.017 0.000 0.843 183 P CB 0.019 31.730 31.700 0.018 0.000 0.787 184 E N -0.340 119.859 120.200 -0.002 0.000 2.118 184 E HA -0.162 4.188 4.350 0.000 0.000 0.195 184 E C 2.094 178.689 176.600 -0.009 0.000 0.992 184 E CA 1.678 58.076 56.400 -0.004 0.000 0.804 184 E CB -1.259 28.438 29.700 -0.006 0.000 0.741 184 E HN 0.211 nan 8.360 nan 0.000 0.458 185 A N 0.400 123.194 122.820 -0.044 0.000 1.930 185 A HA -0.066 4.254 4.320 0.000 0.000 0.215 185 A C 2.295 179.855 177.584 -0.039 0.000 1.176 185 A CA 1.413 53.387 52.037 -0.105 0.000 0.632 185 A CB -0.385 18.427 19.000 -0.313 0.000 0.819 185 A HN 0.233 nan 8.150 nan 0.000 0.445 186 V N -3.236 116.682 119.914 0.008 0.000 3.506 186 V HA 0.247 4.367 4.120 0.000 0.000 0.263 186 V C 0.565 176.690 176.094 0.053 0.000 1.203 186 V CA -0.030 62.336 62.300 0.110 0.000 1.133 186 V CB -0.481 31.471 31.823 0.216 0.000 0.802 186 V HN 0.051 nan 8.190 nan 0.000 0.459 187 V N 1.664 121.590 119.914 0.021 0.000 2.427 187 V HA 0.897 5.017 4.120 0.000 0.000 0.286 187 V C 0.691 176.757 176.094 -0.048 0.000 1.034 187 V CA 0.579 62.877 62.300 -0.004 0.000 0.893 187 V CB 0.695 32.533 31.823 0.024 0.000 0.982 187 V HN 0.565 nan 8.190 nan 0.000 0.452 195 E N 0.022 120.218 120.200 -0.006 0.000 2.153 195 E HA -0.099 4.251 4.350 0.000 0.000 0.194 195 E C 2.028 178.626 176.600 -0.002 0.000 0.988 195 E CA 0.866 57.264 56.400 -0.004 0.000 0.811 195 E CB 0.181 29.879 29.700 -0.003 0.000 0.746 195 E HN 0.557 nan 8.360 nan 0.000 0.466 196 E N 0.196 120.394 120.200 -0.003 0.000 2.110 196 E HA -0.098 4.252 4.350 0.000 0.000 0.193 196 E C 2.097 178.697 176.600 0.000 0.000 0.988 196 E CA 1.041 57.440 56.400 -0.002 0.000 0.804 196 E CB -0.430 29.268 29.700 -0.003 0.000 0.745 196 E HN 0.348 nan 8.360 nan 0.000 0.458 197 G N 0.987 109.786 108.800 -0.002 0.000 2.418 197 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 197 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 197 G C 1.669 176.572 174.900 0.005 0.000 1.158 197 G CA 0.593 45.693 45.100 0.001 0.000 0.771 197 G HN 0.198 nan 8.290 nan 0.000 0.545 198 L N 0.432 121.657 121.223 0.003 0.000 1.990 198 L HA -0.081 4.259 4.340 0.000 0.000 0.213 198 L C 2.882 179.756 176.870 0.007 0.000 1.072 198 L CA 2.251 57.093 54.840 0.003 0.000 0.755 198 L CB -0.500 41.559 42.059 -0.000 0.000 0.889 198 L HN 0.228 nan 8.230 nan 0.000 0.432 199 R N -0.885 119.619 120.500 0.005 0.000 2.083 199 R HA -0.165 4.175 4.340 0.000 0.000 0.237 199 R C 2.413 178.719 176.300 0.010 0.000 1.137 199 R CA 1.624 57.728 56.100 0.007 0.000 0.951 199 R CB -0.144 30.159 30.300 0.005 0.000 0.851 199 R HN 0.321 nan 8.270 nan 0.000 0.434 200 R N 0.105 120.611 120.500 0.010 0.000 2.115 200 R HA -0.063 4.277 4.340 0.000 0.000 0.230 200 R C 2.274 178.584 176.300 0.018 0.000 1.111 200 R CA 1.259 57.367 56.100 0.013 0.000 0.976 200 R CB -0.030 30.277 30.300 0.012 0.000 0.870 200 R HN 0.229 nan 8.270 nan 0.000 0.445 201 K N 0.491 120.903 120.400 0.019 0.000 2.025 201 K HA -0.108 4.212 4.320 0.000 0.000 0.207 201 K C 2.140 178.758 176.600 0.029 0.000 1.049 201 K CA 1.165 57.468 56.287 0.027 0.000 0.933 201 K CB -0.089 32.428 32.500 0.029 0.000 0.714 201 K HN 0.152 nan 8.250 nan 0.000 0.438 202 R N 1.005 121.519 120.500 0.024 0.000 2.081 202 R HA -0.124 4.216 4.340 0.000 0.000 0.235 202 R C 2.479 178.792 176.300 0.022 0.000 1.131 202 R CA 1.230 57.344 56.100 0.023 0.000 0.960 202 R CB -0.175 30.134 30.300 0.016 0.000 0.856 202 R HN 0.277 nan 8.270 nan 0.000 0.436 203 Q N 0.071 119.882 119.800 0.019 0.000 2.084 203 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 203 Q C 2.222 178.234 176.000 0.021 0.000 0.978 203 Q CA 1.540 57.354 55.803 0.018 0.000 0.844 203 Q CB -0.066 28.681 28.738 0.015 0.000 0.898 203 Q HN 0.383 nan 8.270 nan 0.000 0.426 204 A N 0.072 122.907 122.820 0.024 0.000 1.902 204 A HA -0.148 4.172 4.320 0.000 0.000 0.217 204 A C 2.272 179.874 177.584 0.031 0.000 1.181 204 A CA 1.480 53.534 52.037 0.028 0.000 0.623 204 A CB -0.680 18.339 19.000 0.032 0.000 0.818 204 A HN 0.236 nan 8.150 nan 0.000 0.443 205 V N -0.215 119.719 119.914 0.034 0.000 2.307 205 V HA -0.230 3.890 4.120 0.000 0.000 0.245 205 V C 3.062 179.172 176.094 0.027 0.000 1.045 205 V CA 1.906 64.228 62.300 0.036 0.000 1.024 205 V CB -1.240 30.610 31.823 0.045 0.000 0.651 205 V HN 0.619 nan 8.190 nan 0.000 0.449 206 A N 0.064 122.898 122.820 0.023 0.000 1.908 206 A HA -0.207 4.113 4.320 0.000 0.000 0.218 206 A C 2.365 179.960 177.584 0.018 0.000 1.181 206 A CA 1.564 53.612 52.037 0.018 0.000 0.627 206 A CB -0.442 18.567 19.000 0.015 0.000 0.818 206 A HN 0.463 nan 8.150 nan 0.000 0.445 207 R N -0.407 120.105 120.500 0.020 0.000 2.073 207 R HA -0.092 4.248 4.340 0.000 0.000 0.234 207 R C 2.480 178.793 176.300 0.020 0.000 1.134 207 R CA 1.386 57.498 56.100 0.020 0.000 0.952 207 R CB -0.968 29.344 30.300 0.021 0.000 0.850 207 R HN 0.520 nan 8.270 nan 0.000 0.433 208 A N 1.695 124.528 122.820 0.022 0.000 1.877 208 A HA -0.113 4.207 4.320 0.000 0.000 0.216 208 A C 2.403 179.995 177.584 0.013 0.000 1.186 208 A CA 1.154 53.203 52.037 0.020 0.000 0.620 208 A CB -0.627 18.387 19.000 0.024 0.000 0.822 208 A HN 0.171 nan 8.150 nan 0.000 0.443 209 L N -0.761 120.469 121.223 0.013 0.000 2.083 209 L HA -0.205 4.135 4.340 0.000 0.000 0.209 209 L C 3.034 179.910 176.870 0.009 0.000 1.083 209 L CA 1.006 55.850 54.840 0.007 0.000 0.752 209 L CB -0.591 41.473 42.059 0.009 0.000 0.899 209 L HN 0.442 nan 8.230 nan 0.000 0.433 210 A N 0.023 122.852 122.820 0.015 0.000 2.076 210 A HA -0.190 4.130 4.320 0.000 0.000 0.220 210 A C 2.323 179.925 177.584 0.029 0.000 1.160 210 A CA 1.341 53.391 52.037 0.021 0.000 0.653 210 A CB -0.461 18.551 19.000 0.020 0.000 0.801 210 A HN 0.371 nan 8.150 nan 0.000 0.455 211 R N -0.875 119.641 120.500 0.027 0.000 2.275 211 R HA 0.194 4.534 4.340 0.000 0.000 0.199 211 R C -0.042 176.284 176.300 0.042 0.000 0.989 211 R CA -0.079 56.045 56.100 0.040 0.000 1.016 211 R CB -0.274 30.044 30.300 0.031 0.000 0.918 211 R HN 0.432 nan 8.270 nan 0.000 0.473 212 L N 1.253 122.476 121.223 -0.000 0.000 2.436 212 L HA 0.149 4.489 4.340 0.000 0.000 0.265 212 L C 0.048 176.914 176.870 -0.006 0.000 1.168 212 L CA -0.171 54.624 54.840 -0.073 0.000 0.815 212 L CB 0.464 42.478 42.059 -0.074 0.000 1.109 212 L HN 0.254 nan 8.230 nan 0.000 0.462 213 H N -0.489 118.580 119.070 -0.002 0.000 3.017 213 H HA 0.590 5.146 4.556 0.000 0.000 0.346 213 H C -2.842 172.483 175.328 -0.006 0.000 1.286 213 H CA -2.259 53.787 56.048 -0.003 0.000 1.120 213 H CB 0.254 30.014 29.762 -0.002 0.000 1.860 213 H HN 0.237 nan 8.280 nan 0.000 0.542 214 P HA 0.249 nan 4.420 nan 0.000 0.270 214 P C 0.855 178.256 177.300 0.168 0.000 1.223 214 P CA 1.355 64.521 63.100 0.111 0.000 0.785 214 P CB 0.463 32.211 31.700 0.080 0.000 0.923 215 G N -0.053 108.787 108.800 0.067 0.000 2.157 215 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 215 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 215 G C 0.033 174.954 174.900 0.034 0.000 0.979 215 G CA -0.207 44.931 45.100 0.064 0.000 0.650 215 G HN 0.450 nan 8.290 nan 0.000 0.529 216 M N 1.363 120.941 119.600 -0.036 0.000 2.188 216 M HA 0.510 4.990 4.480 0.000 0.000 0.357 216 M C 1.174 177.439 176.300 -0.058 0.000 1.204 216 M CA 0.207 55.458 55.300 -0.081 0.000 1.095 216 M CB 1.289 33.765 32.600 -0.207 0.000 1.604 216 M HN 0.221 nan 8.290 nan 0.000 0.464 217 G N 2.728 111.504 108.800 -0.040 0.000 2.572 217 G HA2 0.289 4.249 3.960 0.000 0.000 0.261 217 G HA3 0.289 4.249 3.960 0.000 0.000 0.261 217 G C -1.626 173.248 174.900 -0.043 0.000 1.197 217 G CA -1.183 43.895 45.100 -0.036 0.000 0.870 217 G HN 0.497 nan 8.290 nan 0.000 0.548 218 P HA -0.154 nan 4.420 nan 0.000 0.216 218 P C 1.918 179.202 177.300 -0.026 0.000 1.150 218 P CA 0.590 63.666 63.100 -0.040 0.000 0.843 218 P CB 0.271 31.945 31.700 -0.043 0.000 0.787 219 L N 0.362 121.574 121.223 -0.019 0.000 2.093 219 L HA -0.078 4.262 4.340 0.000 0.000 0.208 219 L C 2.409 179.270 176.870 -0.015 0.000 1.085 219 L CA 1.795 56.628 54.840 -0.010 0.000 0.755 219 L CB -1.185 40.871 42.059 -0.005 0.000 0.904 219 L HN -0.115 nan 8.230 nan 0.000 0.435 220 E N -1.346 118.840 120.200 -0.023 0.000 2.106 220 E HA -0.173 4.177 4.350 0.000 0.000 0.192 220 E C 2.176 178.751 176.600 -0.043 0.000 0.984 220 E CA 1.300 57.683 56.400 -0.029 0.000 0.806 220 E CB -0.111 29.568 29.700 -0.035 0.000 0.750 220 E HN 0.355 nan 8.360 nan 0.000 0.458 221 V N 1.448 121.331 119.914 -0.052 0.000 2.307 221 V HA -0.264 3.856 4.120 0.000 0.000 0.245 221 V C 2.357 178.433 176.094 -0.029 0.000 1.045 221 V CA 1.877 64.144 62.300 -0.055 0.000 1.024 221 V CB -0.687 31.103 31.823 -0.056 0.000 0.651 221 V HN 0.311 nan 8.190 nan 0.000 0.449 222 A N -0.011 122.799 122.820 -0.018 0.000 1.908 222 A HA -0.149 4.171 4.320 0.000 0.000 0.218 222 A C 2.419 180.003 177.584 0.000 0.000 1.181 222 A CA 2.172 54.207 52.037 -0.004 0.000 0.627 222 A CB -0.803 18.198 19.000 0.003 0.000 0.818 222 A HN 0.582 nan 8.150 nan 0.000 0.445 223 A N -0.399 122.418 122.820 -0.005 0.000 1.902 223 A HA -0.160 4.160 4.320 0.000 0.000 0.217 223 A C 1.981 179.566 177.584 0.001 0.000 1.181 223 A CA 2.140 54.176 52.037 -0.002 0.000 0.623 223 A CB -0.463 18.535 19.000 -0.003 0.000 0.818 223 A HN 0.569 nan 8.150 nan 0.000 0.443 224 E N -0.336 119.860 120.200 -0.006 0.000 2.072 224 E HA -0.115 4.236 4.350 0.000 0.000 0.191 224 E C 1.587 178.191 176.600 0.007 0.000 0.985 224 E CA 1.963 58.361 56.400 -0.003 0.000 0.801 224 E CB -0.047 29.640 29.700 -0.022 0.000 0.750 224 E HN 0.622 nan 8.360 nan 0.000 0.452 225 V N -3.425 116.494 119.914 0.007 0.000 3.432 225 V HA 0.544 4.664 4.120 0.000 0.000 0.298 225 V C 0.869 176.984 176.094 0.035 0.000 1.464 225 V CA 0.235 62.547 62.300 0.020 0.000 1.046 225 V CB 0.371 32.202 31.823 0.012 0.000 0.887 225 V HN 0.163 nan 8.190 nan 0.000 0.441 226 G N 0.343 109.164 108.800 0.034 0.000 2.695 226 G HA2 0.676 4.636 3.960 0.000 0.000 0.213 226 G HA3 0.676 4.636 3.960 0.000 0.000 0.213 226 G C -0.008 174.948 174.900 0.092 0.000 1.406 226 G CA -0.324 44.808 45.100 0.054 0.000 1.049 226 G HN 0.963 nan 8.290 nan 0.000 0.573 227 G N -1.959 106.904 108.800 0.105 0.000 2.574 227 G HA2 0.464 4.424 3.960 0.000 0.000 0.299 227 G HA3 0.464 4.424 3.960 0.000 0.000 0.299 227 G C 0.566 175.468 174.900 0.003 0.000 1.298 227 G CA -0.690 44.461 45.100 0.084 0.000 0.952 227 G HN 0.420 nan 8.290 nan 0.000 0.477 228 L N 0.323 121.496 121.223 -0.083 0.000 2.046 228 L HA -0.069 4.271 4.340 0.000 0.000 0.208 228 L C 2.996 179.856 176.870 -0.017 0.000 1.077 228 L CA 1.746 56.555 54.840 -0.052 0.000 0.747 228 L CB -0.077 41.935 42.059 -0.078 0.000 0.896 228 L HN 0.769 nan 8.230 nan 0.000 0.432 229 E N 0.810 121.006 120.200 -0.006 0.000 2.208 229 E HA -0.180 4.170 4.350 0.000 0.000 0.193 229 E C 2.070 178.696 176.600 0.042 0.000 0.988 229 E CA 1.106 57.522 56.400 0.027 0.000 0.828 229 E CB -0.345 29.390 29.700 0.059 0.000 0.763 229 E HN 0.545 nan 8.360 nan 0.000 0.478 230 L N 0.783 122.041 121.223 0.059 0.000 2.109 230 L HA -0.091 4.249 4.340 0.000 0.000 0.207 230 L C 2.701 179.597 176.870 0.044 0.000 1.086 230 L CA 0.801 55.674 54.840 0.054 0.000 0.760 230 L CB -0.397 41.694 42.059 0.054 0.000 0.910 230 L HN -0.009 nan 8.230 nan 0.000 0.437 231 V N 0.226 120.160 119.914 0.032 0.000 2.453 231 V HA -0.199 3.921 4.120 0.000 0.000 0.247 231 V C 2.773 178.881 176.094 0.023 0.000 1.048 231 V CA 1.620 63.936 62.300 0.027 0.000 1.049 231 V CB -0.745 31.087 31.823 0.015 0.000 0.672 231 V HN 0.440 nan 8.190 nan 0.000 0.457 232 A N -0.040 122.787 122.820 0.012 0.000 1.933 232 A HA -0.160 4.160 4.320 0.000 0.000 0.218 232 A C 2.178 179.754 177.584 -0.014 0.000 1.175 232 A CA 1.726 53.762 52.037 -0.002 0.000 0.628 232 A CB -0.532 18.464 19.000 -0.007 0.000 0.814 232 A HN 0.504 nan 8.150 nan 0.000 0.444 233 I N -0.303 120.266 120.570 -0.002 0.000 2.286 233 I HA -0.277 3.893 4.170 0.000 0.000 0.248 233 I C 2.921 179.058 176.117 0.034 0.000 1.115 233 I CA 0.944 62.227 61.300 -0.027 0.000 1.392 233 I CB -0.240 37.779 38.000 0.032 0.000 1.065 233 I HN 0.367 nan 8.210 nan 0.000 0.418 234 A N 0.763 123.641 122.820 0.097 0.000 1.933 234 A HA -0.132 4.188 4.320 0.000 0.000 0.218 234 A C 2.427 180.076 177.584 0.108 0.000 1.175 234 A CA 1.862 53.987 52.037 0.147 0.000 0.628 234 A CB -1.350 17.710 19.000 0.101 0.000 0.814 234 A HN 0.460 nan 8.150 nan 0.000 0.444 235 G N -0.052 108.776 108.800 0.047 0.000 2.408 235 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 235 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 235 G C 1.513 176.415 174.900 0.004 0.000 1.150 235 G CA 1.051 46.168 45.100 0.028 0.000 0.776 235 G HN 0.478 nan 8.290 nan 0.000 0.542 236 I N -0.723 119.808 120.570 -0.065 0.000 2.179 236 I HA -0.202 3.968 4.170 0.000 0.000 0.242 236 I C 2.465 178.517 176.117 -0.109 0.000 1.088 236 I CA 1.179 62.388 61.300 -0.151 0.000 1.357 236 I CB -0.263 37.554 38.000 -0.305 0.000 1.051 236 I HN 0.191 nan 8.210 nan 0.000 0.409 237 Y N 0.295 120.624 120.300 0.048 0.000 2.263 237 Y HA -0.155 4.395 4.550 0.000 0.000 0.292 237 Y C 2.449 178.403 175.900 0.090 0.000 1.130 237 Y CA 0.622 58.761 58.100 0.066 0.000 1.179 237 Y CB -0.121 38.371 38.460 0.053 0.000 0.998 237 Y HN 0.077 nan 8.280 nan 0.000 0.532 238 L N -0.270 121.088 121.223 0.225 0.000 2.083 238 L HA -0.224 4.116 4.340 0.000 0.000 0.209 238 L C 2.418 179.395 176.870 0.179 0.000 1.083 238 L CA 1.473 56.437 54.840 0.208 0.000 0.752 238 L CB -0.345 41.799 42.059 0.142 0.000 0.899 238 L HN 0.190 nan 8.230 nan 0.000 0.433 239 E N 0.393 120.654 120.200 0.103 0.000 2.072 239 E HA -0.131 4.219 4.350 0.000 0.000 0.191 239 E C 2.107 178.741 176.600 0.057 0.000 0.985 239 E CA 1.354 57.785 56.400 0.051 0.000 0.801 239 E CB -0.321 29.384 29.700 0.008 0.000 0.750 239 E HN 0.313 nan 8.360 nan 0.000 0.452 240 G N -0.481 108.377 108.800 0.097 0.000 2.418 240 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 240 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 240 G C 1.525 176.510 174.900 0.141 0.000 1.158 240 G CA 0.946 46.118 45.100 0.120 0.000 0.771 240 G HN 0.397 nan 8.290 nan 0.000 0.545 241 Y N 1.597 121.898 120.300 0.001 0.000 2.097 241 Y HA -0.123 4.427 4.550 0.000 0.000 0.282 241 Y C 2.609 178.394 175.900 -0.192 0.000 1.152 241 Y CA 2.159 60.146 58.100 -0.188 0.000 1.136 241 Y CB -0.446 37.924 38.460 -0.150 0.000 0.975 241 Y HN 0.366 nan 8.280 nan 0.000 0.498 242 E N -0.236 119.813 120.200 -0.250 0.000 2.204 242 E HA -0.098 4.252 4.350 0.000 0.000 0.194 242 E C 2.069 178.565 176.600 -0.174 0.000 0.989 242 E CA 0.795 57.009 56.400 -0.311 0.000 0.824 242 E CB -0.256 29.361 29.700 -0.139 0.000 0.756 242 E HN 0.546 nan 8.360 nan 0.000 0.477 243 A N 0.162 122.936 122.820 -0.078 0.000 2.208 243 A HA 0.212 4.532 4.320 0.000 0.000 0.209 243 A C 1.713 179.303 177.584 0.011 0.000 1.161 243 A CA 0.762 52.785 52.037 -0.024 0.000 0.782 243 A CB -0.364 18.639 19.000 0.005 0.000 0.816 243 A HN 0.313 nan 8.150 nan 0.000 0.477 244 G N -1.125 107.685 108.800 0.017 0.000 2.147 244 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 244 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 244 G C 0.026 175.080 174.900 0.258 0.000 1.005 244 G CA 0.438 45.644 45.100 0.177 0.000 0.713 244 G HN 0.440 nan 8.290 nan 0.000 0.515 245 L N 0.004 121.376 121.223 0.248 0.000 2.399 245 L HA 0.488 4.828 4.340 0.000 0.000 0.265 245 L C -1.903 175.165 176.870 0.329 0.000 1.089 245 L CA -2.390 52.584 54.840 0.223 0.000 0.802 245 L CB 1.289 43.438 42.059 0.149 0.000 1.180 245 L HN -0.129 nan 8.230 nan 0.000 0.454 246 P HA 0.239 nan 4.420 nan 0.000 0.276 246 P C -1.138 176.346 177.300 0.307 0.000 1.230 246 P CA -0.027 63.243 63.100 0.283 0.000 0.776 246 P CB 0.595 32.306 31.700 0.019 0.000 0.888 247 L N 2.856 124.334 121.223 0.426 0.000 2.341 247 L HA 0.550 4.890 4.340 0.000 0.000 0.278 247 L C -0.418 176.675 176.870 0.372 0.000 1.005 247 L CA -1.121 53.951 54.840 0.385 0.000 0.818 247 L CB 1.914 44.198 42.059 0.374 0.000 1.259 247 L HN 0.040 nan 8.230 nan 0.000 0.418 248 V N 4.107 124.229 119.914 0.346 0.000 2.417 248 V HA 0.416 4.536 4.120 0.000 0.000 0.291 248 V C 0.207 176.484 176.094 0.305 0.000 1.024 248 V CA -0.545 61.926 62.300 0.285 0.000 0.861 248 V CB 1.840 33.780 31.823 0.194 0.000 0.985 248 V HN 0.529 nan 8.190 nan 0.000 0.436 249 L N 3.335 124.690 121.223 0.220 0.000 2.375 249 L HA 0.449 4.789 4.340 0.000 0.000 0.271 249 L C 0.485 177.531 176.870 0.293 0.000 1.107 249 L CA -0.001 54.973 54.840 0.224 0.000 0.806 249 L CB 1.195 43.328 42.059 0.122 0.000 1.146 249 L HN 0.707 nan 8.230 nan 0.000 0.447 250 D N 0.898 121.480 120.400 0.303 0.000 2.733 250 D HA 0.345 4.985 4.640 0.000 0.000 0.239 250 D C 0.525 177.029 176.300 0.339 0.000 1.225 250 D CA 0.252 54.444 54.000 0.320 0.000 1.168 250 D CB 0.337 41.262 40.800 0.208 0.000 1.110 250 D HN 0.473 nan 8.370 nan 0.000 0.440 251 G N -1.097 107.823 108.800 0.201 0.000 2.531 251 G HA2 0.131 4.091 3.960 0.000 0.000 0.253 251 G HA3 0.131 4.091 3.960 0.000 0.000 0.253 251 G C 0.672 175.377 174.900 -0.325 0.000 1.439 251 G CA -0.266 44.721 45.100 -0.187 0.000 1.056 251 G HN 0.447 nan 8.290 nan 0.000 0.555 252 F N 1.124 120.776 119.950 -0.497 0.000 2.069 252 F HA -0.060 4.467 4.527 0.000 0.000 0.298 252 F C -0.011 175.774 175.800 -0.025 0.000 1.113 252 F CA 1.891 59.769 58.000 -0.203 0.000 1.214 252 F CB -0.217 38.716 39.000 -0.112 0.000 0.978 252 F HN 0.209 nan 8.300 nan 0.000 0.474 253 P HA -0.143 nan 4.420 nan 0.000 0.216 253 P C 1.925 179.194 177.300 -0.052 0.000 1.153 253 P CA 1.527 64.542 63.100 -0.141 0.000 0.848 253 P CB -0.009 31.682 31.700 -0.014 0.000 0.787 254 V N -0.424 119.510 119.914 0.034 0.000 2.343 254 V HA -0.231 3.889 4.120 0.000 0.000 0.247 254 V C 2.200 178.385 176.094 0.152 0.000 1.051 254 V CA 2.514 64.888 62.300 0.123 0.000 1.036 254 V CB -1.732 30.194 31.823 0.173 0.000 0.654 254 V HN 0.194 nan 8.190 nan 0.000 0.451 255 T N 0.143 114.758 114.554 0.102 0.000 2.915 255 T HA -0.067 4.283 4.350 0.000 0.000 0.269 255 T C 1.998 176.714 174.700 0.027 0.000 1.071 255 T CA 1.260 63.419 62.100 0.098 0.000 1.132 255 T CB -0.295 68.709 68.868 0.227 0.000 0.878 255 T HN 0.561 nan 8.240 nan 0.000 0.479 256 A N 1.434 124.210 122.820 -0.072 0.000 1.930 256 A HA 0.164 4.484 4.320 0.000 0.000 0.217 256 A C 2.610 180.193 177.584 -0.001 0.000 1.175 256 A CA 1.658 53.630 52.037 -0.108 0.000 0.627 256 A CB -1.246 17.593 19.000 -0.269 0.000 0.815 256 A HN 0.497 nan 8.150 nan 0.000 0.443 257 G N -0.496 108.332 108.800 0.046 0.000 2.422 257 G HA2 0.029 3.989 3.960 0.000 0.000 0.218 257 G HA3 0.029 3.989 3.960 0.000 0.000 0.218 257 G C 1.710 176.709 174.900 0.165 0.000 1.146 257 G CA 1.313 46.480 45.100 0.111 0.000 0.769 257 G HN 0.767 nan 8.290 nan 0.000 0.547 258 A N 0.526 123.438 122.820 0.154 0.000 1.933 258 A HA 0.127 4.447 4.320 0.000 0.000 0.218 258 A C 2.410 180.033 177.584 0.065 0.000 1.175 258 A CA 1.092 53.143 52.037 0.023 0.000 0.628 258 A CB -0.351 18.491 19.000 -0.263 0.000 0.814 258 A HN 0.356 nan 8.150 nan 0.000 0.444 259 L N -1.073 120.208 121.223 0.096 0.000 2.083 259 L HA -0.177 4.163 4.340 0.000 0.000 0.209 259 L C 2.549 179.534 176.870 0.192 0.000 1.083 259 L CA 1.138 56.103 54.840 0.209 0.000 0.752 259 L CB -0.497 41.660 42.059 0.164 0.000 0.899 259 L HN 0.475 nan 8.230 nan 0.000 0.433 260 L N 0.196 121.486 121.223 0.111 0.000 2.046 260 L HA -0.138 4.202 4.340 0.000 0.000 0.208 260 L C 2.622 179.540 176.870 0.080 0.000 1.077 260 L CA 2.055 56.939 54.840 0.072 0.000 0.747 260 L CB -0.781 41.312 42.059 0.055 0.000 0.896 260 L HN 0.135 nan 8.230 nan 0.000 0.432 261 A N -1.204 121.685 122.820 0.115 0.000 1.902 261 A HA -0.276 4.044 4.320 0.000 0.000 0.217 261 A C 2.144 179.794 177.584 0.109 0.000 1.181 261 A CA 1.703 53.805 52.037 0.109 0.000 0.623 261 A CB -1.512 17.576 19.000 0.148 0.000 0.818 261 A HN 0.743 nan 8.150 nan 0.000 0.443 262 W N 1.201 122.449 121.300 -0.087 0.000 2.338 262 W HA -0.144 4.516 4.660 0.000 0.000 0.304 262 W C 1.742 178.213 176.519 -0.080 0.000 1.212 262 W CA 1.923 59.198 57.345 -0.117 0.000 1.264 262 W CB -0.092 29.302 29.460 -0.110 0.000 1.142 262 W HN 0.127 nan 8.180 nan 0.000 0.512 263 K N -0.095 120.232 120.400 -0.123 0.000 2.147 263 K HA -0.117 4.203 4.320 0.000 0.000 0.205 263 K C 2.009 178.505 176.600 -0.174 0.000 1.049 263 K CA 1.780 57.901 56.287 -0.277 0.000 0.936 263 K CB -0.821 31.579 32.500 -0.165 0.000 0.722 263 K HN 0.361 nan 8.250 nan 0.000 0.446 264 M N -0.547 119.007 119.600 -0.076 0.000 2.388 264 M HA 0.031 4.511 4.480 0.000 0.000 0.265 264 M C 0.413 176.696 176.300 -0.028 0.000 1.088 264 M CA 0.516 55.792 55.300 -0.039 0.000 1.134 264 M CB 0.446 33.047 32.600 0.003 0.000 1.384 264 M HN -0.087 nan 8.290 nan 0.000 0.447 265 A N -0.073 122.726 122.820 -0.034 0.000 2.855 265 A HA 0.479 4.799 4.320 0.000 0.000 0.313 265 A C -2.246 175.313 177.584 -0.042 0.000 1.173 265 A CA -1.172 50.854 52.037 -0.018 0.000 0.753 265 A CB 0.208 19.210 19.000 0.003 0.000 1.200 265 A HN 0.021 nan 8.150 nan 0.000 0.442 266 P HA -0.202 nan 4.420 nan 0.000 0.216 266 P C 1.725 179.126 177.300 0.168 0.000 1.154 266 P CA 2.299 65.401 63.100 0.003 0.000 0.865 266 P CB 0.334 32.011 31.700 -0.039 0.000 0.789 267 G N -0.778 108.071 108.800 0.081 0.000 2.598 267 G HA2 -0.187 3.773 3.960 0.000 0.000 0.215 267 G HA3 -0.187 3.773 3.960 0.000 0.000 0.215 267 G C 1.368 176.189 174.900 -0.132 0.000 1.131 267 G CA 0.001 45.166 45.100 0.108 0.000 0.785 267 G HN 0.283 nan 8.290 nan 0.000 0.539 268 L N 0.112 120.981 121.223 -0.591 0.000 2.191 268 L HA 0.056 4.396 4.340 0.000 0.000 0.212 268 L C 2.735 179.422 176.870 -0.305 0.000 1.103 268 L CA 1.195 55.472 54.840 -0.939 0.000 0.769 268 L CB -0.139 41.446 42.059 -0.790 0.000 0.908 268 L HN 0.227 nan 8.230 nan 0.000 0.438 269 R N -0.138 120.245 120.500 -0.195 0.000 2.127 269 R HA -0.196 4.144 4.340 0.000 0.000 0.238 269 R C 1.480 177.663 176.300 -0.195 0.000 1.134 269 R CA 1.877 57.774 56.100 -0.337 0.000 0.975 269 R CB -0.304 29.702 30.300 -0.489 0.000 0.865 269 R HN 0.491 nan 8.270 nan 0.000 0.447 270 D N -0.710 119.674 120.400 -0.027 0.000 2.310 270 D HA -0.128 4.512 4.640 0.000 0.000 0.212 270 D C 1.080 177.362 176.300 -0.030 0.000 0.965 270 D CA 1.000 55.004 54.000 0.007 0.000 0.879 270 D CB -0.064 40.815 40.800 0.132 0.000 0.921 270 D HN 0.530 nan 8.370 nan 0.000 0.510 271 H N -0.547 118.488 119.070 -0.059 0.000 2.551 271 H HA 0.199 4.755 4.556 0.000 0.000 0.271 271 H C 0.604 175.902 175.328 -0.051 0.000 0.984 271 H CA -0.115 55.957 56.048 0.039 0.000 1.164 271 H CB 1.267 31.159 29.762 0.216 0.000 1.437 271 H HN 0.021 nan 8.280 nan 0.000 0.550 272 L N 1.209 122.338 121.223 -0.157 0.000 2.350 272 L HA 0.238 4.578 4.340 0.000 0.000 0.275 272 L C -0.826 175.769 176.870 -0.459 0.000 1.099 272 L CA -0.142 54.570 54.840 -0.213 0.000 0.808 272 L CB 0.733 42.619 42.059 -0.289 0.000 1.149 272 L HN -0.041 nan 8.230 nan 0.000 0.442 273 F N 1.145 121.084 119.950 -0.019 0.000 2.539 273 F HA 0.488 5.015 4.527 0.000 0.000 0.318 273 F C 0.316 176.135 175.800 0.032 0.000 1.135 273 F CA -0.705 57.303 58.000 0.014 0.000 0.915 273 F CB 1.780 40.792 39.000 0.020 0.000 1.176 273 F HN 0.422 nan 8.300 nan 0.000 0.440 274 A N 2.277 125.200 122.820 0.171 0.000 2.376 274 A HA 0.488 4.809 4.320 0.000 0.000 0.298 274 A C 1.287 178.999 177.584 0.214 0.000 1.271 274 A CA 0.280 52.401 52.037 0.141 0.000 0.926 274 A CB -0.061 18.962 19.000 0.038 0.000 1.141 274 A HN 1.045 nan 8.150 nan 0.000 0.539 275 G N 1.847 110.796 108.800 0.249 0.000 2.446 275 G HA2 0.106 4.066 3.960 0.000 0.000 0.217 275 G HA3 0.106 4.066 3.960 0.000 0.000 0.217 275 G C 0.620 175.702 174.900 0.304 0.000 1.168 275 G CA 1.474 46.721 45.100 0.245 0.000 0.771 275 G HN 1.170 nan 8.290 nan 0.000 0.551 276 H N -3.603 115.554 119.070 0.146 0.000 2.905 276 H HA 0.644 5.200 4.556 0.000 0.000 0.280 276 H C -1.806 173.630 175.328 0.181 0.000 1.445 276 H CA -1.298 54.829 56.048 0.131 0.000 1.165 276 H CB 1.503 31.333 29.762 0.114 0.000 1.857 276 H HN 0.144 nan 8.280 nan 0.000 0.567 277 L N 2.136 123.299 121.223 -0.100 0.000 2.316 277 L HA 0.440 4.780 4.340 0.000 0.000 0.280 277 L C -0.016 176.767 176.870 -0.145 0.000 1.006 277 L CA -0.133 54.631 54.840 -0.127 0.000 0.836 277 L CB 1.347 43.357 42.059 -0.082 0.000 1.221 277 L HN 0.739 nan 8.230 nan 0.000 0.418 278 S N 3.922 119.609 115.700 -0.021 0.000 2.600 278 S HA 0.217 4.687 4.470 0.000 0.000 0.265 278 S C 1.295 175.898 174.600 0.005 0.000 1.325 278 S CA -0.088 58.050 58.200 -0.102 0.000 1.002 278 S CB 0.700 63.752 63.200 -0.246 0.000 0.921 278 S HN 0.848 nan 8.310 nan 0.000 0.554 279 R N 0.811 121.316 120.500 0.007 0.000 2.235 279 R HA 0.039 4.379 4.340 0.000 0.000 0.213 279 R C -0.110 176.162 176.300 -0.048 0.000 1.059 279 R CA 0.477 56.574 56.100 -0.005 0.000 0.997 279 R CB -0.081 30.227 30.300 0.013 0.000 0.884 279 R HN 0.624 nan 8.270 nan 0.000 0.462 280 E N 1.403 121.555 120.200 -0.081 0.000 2.493 280 E HA -0.038 4.312 4.350 0.000 0.000 0.255 280 E C -1.869 174.600 176.600 -0.218 0.000 0.999 280 E CA -1.374 54.907 56.400 -0.200 0.000 0.934 280 E CB 1.226 30.737 29.700 -0.315 0.000 0.940 280 E HN 0.183 nan 8.360 nan 0.000 0.473 281 P HA -0.185 nan 4.420 nan 0.000 0.216 281 P C 1.242 178.463 177.300 -0.132 0.000 1.157 281 P CA 1.604 64.617 63.100 -0.146 0.000 0.880 281 P CB 0.202 31.842 31.700 -0.100 0.000 0.791 282 G N -1.892 106.738 108.800 -0.283 0.000 2.509 282 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 282 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 282 G C 1.471 176.501 174.900 0.216 0.000 1.124 282 G CA 0.510 45.588 45.100 -0.038 0.000 0.776 282 G HN 0.381 nan 8.290 nan 0.000 0.547 283 H N 0.186 119.232 119.070 -0.040 0.000 2.321 283 H HA -0.119 4.437 4.556 0.000 0.000 0.300 283 H C 2.809 178.151 175.328 0.024 0.000 1.087 283 H CA 1.347 57.472 56.048 0.129 0.000 1.319 283 H CB 0.282 30.051 29.762 0.012 0.000 1.379 283 H HN 0.278 nan 8.280 nan 0.000 0.501 284 R N 0.391 120.824 120.500 -0.112 0.000 2.105 284 R HA -0.150 4.190 4.340 0.000 0.000 0.239 284 R C 2.208 178.391 176.300 -0.195 0.000 1.135 284 R CA 1.793 57.746 56.100 -0.245 0.000 0.967 284 R CB -0.808 29.312 30.300 -0.300 0.000 0.861 284 R HN 0.515 nan 8.270 nan 0.000 0.442 285 H N 0.188 119.261 119.070 0.006 0.000 2.353 285 H HA -0.071 4.485 4.556 0.000 0.000 0.300 285 H C 1.942 177.292 175.328 0.037 0.000 1.090 285 H CA 1.849 57.914 56.048 0.029 0.000 1.327 285 H CB -0.036 29.766 29.762 0.066 0.000 1.383 285 H HN 0.449 nan 8.280 nan 0.000 0.508 286 Q N 0.243 120.160 119.800 0.195 0.000 2.050 286 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 286 Q C 2.655 178.647 176.000 -0.014 0.000 0.980 286 Q CA 0.910 56.790 55.803 0.128 0.000 0.840 286 Q CB -0.014 28.846 28.738 0.203 0.000 0.898 286 Q HN 0.374 nan 8.270 nan 0.000 0.424 287 L N 0.694 121.851 121.223 -0.110 0.000 2.083 287 L HA -0.176 4.164 4.340 0.000 0.000 0.209 287 L C 2.332 179.115 176.870 -0.145 0.000 1.083 287 L CA 0.783 55.512 54.840 -0.185 0.000 0.752 287 L CB -0.385 41.503 42.059 -0.285 0.000 0.899 287 L HN 0.230 nan 8.230 nan 0.000 0.433 288 E N 0.364 120.508 120.200 -0.094 0.000 2.072 288 E HA -0.162 4.188 4.350 0.000 0.000 0.191 288 E C 2.315 178.893 176.600 -0.038 0.000 0.985 288 E CA 1.316 57.679 56.400 -0.062 0.000 0.801 288 E CB -0.138 29.548 29.700 -0.023 0.000 0.750 288 E HN 0.439 nan 8.360 nan 0.000 0.452 289 A N 0.900 123.721 122.820 0.000 0.000 1.972 289 A HA -0.107 4.213 4.320 0.000 0.000 0.219 289 A C 2.254 179.779 177.584 -0.097 0.000 1.169 289 A CA 0.969 53.034 52.037 0.046 0.000 0.635 289 A CB -0.491 18.591 19.000 0.137 0.000 0.810 289 A HN 0.175 nan 8.150 nan 0.000 0.446 290 L N -1.412 119.654 121.223 -0.261 0.000 2.509 290 L HA 0.184 4.524 4.340 0.000 0.000 0.222 290 L C 1.558 178.213 176.870 -0.359 0.000 1.123 290 L CA 0.514 55.030 54.840 -0.541 0.000 0.856 290 L CB -0.148 41.602 42.059 -0.516 0.000 0.985 290 L HN 0.560 nan 8.230 nan 0.000 0.456 291 G N 1.163 109.839 108.800 -0.206 0.000 2.246 291 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 291 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 291 G C -0.173 174.635 174.900 -0.154 0.000 1.055 291 G CA -0.028 44.983 45.100 -0.147 0.000 0.851 291 G HN 0.225 nan 8.290 nan 0.000 0.500 292 L N -0.863 120.259 121.223 -0.168 0.000 2.346 292 L HA 0.658 4.998 4.340 0.000 0.000 0.274 292 L C 0.716 177.505 176.870 -0.135 0.000 1.007 292 L CA -1.156 53.599 54.840 -0.142 0.000 0.818 292 L CB 1.974 43.936 42.059 -0.162 0.000 1.284 292 L HN 0.227 nan 8.230 nan 0.000 0.424 293 R N 3.102 123.530 120.500 -0.120 0.000 2.294 293 R HA 0.446 4.786 4.340 0.000 0.000 0.319 293 R C -2.544 173.697 176.300 -0.098 0.000 0.984 293 R CA -1.547 54.417 56.100 -0.226 0.000 0.861 293 R CB 1.406 31.365 30.300 -0.569 0.000 1.104 293 R HN 0.247 nan 8.270 nan 0.000 0.451 294 P HA 0.027 nan 4.420 nan 0.000 0.271 294 P C 0.214 177.574 177.300 0.100 0.000 1.220 294 P CA -0.040 63.069 63.100 0.015 0.000 0.768 294 P CB 0.776 32.450 31.700 -0.044 0.000 0.848 295 L N 2.008 123.354 121.223 0.206 0.000 2.131 295 L HA 0.029 4.369 4.340 0.000 0.000 0.206 295 L C 0.882 177.841 176.870 0.149 0.000 1.087 295 L CA 1.116 56.099 54.840 0.239 0.000 0.767 295 L CB -0.219 41.964 42.059 0.206 0.000 0.917 295 L HN 0.321 nan 8.230 nan 0.000 0.441 296 L N -0.902 120.406 121.223 0.142 0.000 2.333 296 L HA 0.423 4.763 4.340 0.000 0.000 0.269 296 L C -0.938 176.009 176.870 0.128 0.000 1.010 296 L CA -0.546 54.365 54.840 0.117 0.000 0.818 296 L CB 1.980 44.103 42.059 0.107 0.000 1.306 296 L HN -0.189 nan 8.230 nan 0.000 0.430 297 D N 2.449 122.903 120.400 0.090 0.000 2.364 297 D HA 0.297 4.937 4.640 0.000 0.000 0.251 297 D C -0.386 175.958 176.300 0.072 0.000 1.282 297 D CA -0.143 53.903 54.000 0.078 0.000 0.927 297 D CB 1.054 41.874 40.800 0.033 0.000 1.267 297 D HN 0.383 nan 8.370 nan 0.000 0.531 298 L N 1.956 123.242 121.223 0.105 0.000 3.014 298 L HA 0.238 4.578 4.340 0.000 0.000 0.263 298 L C 0.470 177.392 176.870 0.087 0.000 1.207 298 L CA -0.193 54.693 54.840 0.077 0.000 1.017 298 L CB 0.146 42.239 42.059 0.057 0.000 1.360 298 L HN 0.251 nan 8.230 nan 0.000 0.560 299 D N 1.099 121.555 120.400 0.094 0.000 2.772 299 D HA -0.200 4.441 4.640 0.000 0.000 0.233 299 D C -0.190 176.175 176.300 0.107 0.000 1.143 299 D CA 0.629 54.678 54.000 0.080 0.000 0.700 299 D CB -0.900 39.931 40.800 0.053 0.000 1.076 299 D HN 0.215 nan 8.370 nan 0.000 0.430 300 L N -0.619 120.707 121.223 0.171 0.000 2.417 300 L HA 0.560 4.900 4.340 0.000 0.000 0.268 300 L C 1.373 178.352 176.870 0.181 0.000 1.158 300 L CA 0.271 55.228 54.840 0.195 0.000 0.819 300 L CB 1.246 43.458 42.059 0.256 0.000 1.112 300 L HN 0.224 nan 8.230 nan 0.000 0.458 301 A N 2.448 125.353 122.820 0.142 0.000 2.579 301 A HA 0.256 4.576 4.320 0.000 0.000 0.254 301 A C 0.423 178.068 177.584 0.100 0.000 0.873 301 A CA -0.254 51.847 52.037 0.107 0.000 1.106 301 A CB 0.257 19.300 19.000 0.072 0.000 1.222 301 A HN 0.623 nan 8.150 nan 0.000 0.470 302 L N -0.540 120.752 121.223 0.115 0.000 2.269 302 L HA 0.596 4.936 4.340 0.000 0.000 0.200 302 L C 1.301 178.219 176.870 0.081 0.000 1.069 302 L CA 2.278 57.167 54.840 0.082 0.000 0.804 302 L CB -0.314 41.785 42.059 0.066 0.000 0.987 302 L HN 1.096 nan 8.230 nan 0.000 0.468 303 G N -0.557 108.304 108.800 0.103 0.000 2.481 303 G HA2 -0.263 3.697 3.960 0.000 0.000 0.230 303 G HA3 -0.263 3.697 3.960 0.000 0.000 0.230 303 G C 0.308 175.245 174.900 0.061 0.000 1.210 303 G CA 0.059 45.215 45.100 0.094 0.000 0.936 303 G HN 0.396 nan 8.290 nan 0.000 0.583 304 E N -1.346 118.883 120.200 0.047 0.000 3.799 304 E HA -0.238 4.112 4.350 0.000 0.000 0.320 304 E C 1.599 178.155 176.600 -0.074 0.000 0.760 304 E CA 2.068 58.450 56.400 -0.029 0.000 1.153 304 E CB -1.528 28.150 29.700 -0.036 0.000 1.589 304 E HN 2.734 nan 8.360 nan 0.000 0.448 305 G N -0.735 108.067 108.800 0.003 0.000 2.157 305 G HA2 -0.376 3.584 3.960 0.000 0.000 0.239 305 G HA3 -0.376 3.584 3.960 0.000 0.000 0.239 305 G C 0.818 175.735 174.900 0.030 0.000 0.982 305 G CA 1.232 46.343 45.100 0.018 0.000 0.650 305 G HN 0.586 nan 8.290 nan 0.000 0.527 306 T N -1.642 112.938 114.554 0.043 0.000 2.684 306 T HA 0.014 4.364 4.350 0.000 0.000 0.267 306 T C 2.543 177.262 174.700 0.032 0.000 1.036 306 T CA 2.164 64.360 62.100 0.160 0.000 1.148 306 T CB -0.856 68.150 68.868 0.229 0.000 0.863 306 T HN 1.292 nan 8.240 nan 0.000 0.436 307 G N 1.287 109.934 108.800 -0.256 0.000 2.418 307 G HA2 0.083 4.043 3.960 0.000 0.000 0.217 307 G HA3 0.083 4.043 3.960 0.000 0.000 0.217 307 G C 1.944 176.724 174.900 -0.201 0.000 1.158 307 G CA 0.921 45.625 45.100 -0.659 0.000 0.771 307 G HN 0.775 nan 8.290 nan 0.000 0.545 308 A N 0.154 122.962 122.820 -0.020 0.000 1.902 308 A HA 0.069 4.389 4.320 0.000 0.000 0.217 308 A C 2.593 180.198 177.584 0.034 0.000 1.181 308 A CA 1.836 53.918 52.037 0.075 0.000 0.623 308 A CB -0.640 18.439 19.000 0.132 0.000 0.818 308 A HN 0.256 nan 8.150 nan 0.000 0.443 309 V N 0.104 120.033 119.914 0.025 0.000 2.427 309 V HA -0.219 3.901 4.120 0.000 0.000 0.248 309 V C 2.486 178.563 176.094 -0.028 0.000 1.051 309 V CA 1.752 64.066 62.300 0.022 0.000 1.048 309 V CB -0.699 31.165 31.823 0.068 0.000 0.666 309 V HN 0.562 nan 8.190 nan 0.000 0.456 310 L N 0.100 121.268 121.223 -0.092 0.000 2.191 310 L HA -0.109 4.231 4.340 0.000 0.000 0.212 310 L C 2.453 179.256 176.870 -0.113 0.000 1.103 310 L CA 1.319 56.044 54.840 -0.192 0.000 0.769 310 L CB -0.565 41.299 42.059 -0.325 0.000 0.908 310 L HN 0.373 nan 8.230 nan 0.000 0.438 311 A N -0.918 121.867 122.820 -0.058 0.000 2.178 311 A HA -0.017 4.303 4.320 0.000 0.000 0.211 311 A C 2.240 179.799 177.584 -0.042 0.000 1.157 311 A CA 0.328 52.350 52.037 -0.025 0.000 0.780 311 A CB -0.225 18.794 19.000 0.033 0.000 0.828 311 A HN 0.280 nan 8.150 nan 0.000 0.476 312 M N -0.184 119.389 119.600 -0.044 0.000 2.108 312 M HA -0.107 4.373 4.480 0.000 0.000 0.261 312 M C -0.676 175.580 176.300 -0.074 0.000 1.066 312 M CA 1.797 57.063 55.300 -0.057 0.000 1.107 312 M CB -1.347 31.232 32.600 -0.036 0.000 1.356 312 M HN 0.141 nan 8.290 nan 0.000 0.406 313 P HA -0.105 nan 4.420 nan 0.000 0.218 313 P C 1.460 178.714 177.300 -0.077 0.000 1.149 313 P CA 1.128 64.186 63.100 -0.070 0.000 0.817 313 P CB -0.110 31.551 31.700 -0.065 0.000 0.785 314 L N -1.574 119.604 121.223 -0.075 0.000 2.093 314 L HA -0.128 4.212 4.340 0.000 0.000 0.208 314 L C 2.357 179.159 176.870 -0.114 0.000 1.085 314 L CA 1.202 55.996 54.840 -0.077 0.000 0.755 314 L CB -0.885 41.142 42.059 -0.053 0.000 0.904 314 L HN -0.019 nan 8.230 nan 0.000 0.435 315 L N -0.662 120.476 121.223 -0.143 0.000 2.083 315 L HA -0.183 4.157 4.340 0.000 0.000 0.209 315 L C 2.835 179.595 176.870 -0.184 0.000 1.083 315 L CA 1.207 55.914 54.840 -0.222 0.000 0.752 315 L CB -0.557 41.329 42.059 -0.289 0.000 0.899 315 L HN 0.241 nan 8.230 nan 0.000 0.433 316 R N 0.142 120.560 120.500 -0.137 0.000 2.075 316 R HA -0.107 4.233 4.340 0.000 0.000 0.232 316 R C 2.474 178.709 176.300 -0.108 0.000 1.126 316 R CA 1.295 57.325 56.100 -0.117 0.000 0.963 316 R CB -0.503 29.739 30.300 -0.096 0.000 0.858 316 R HN 0.336 nan 8.270 nan 0.000 0.435 317 A N 1.565 124.326 122.820 -0.098 0.000 1.902 317 A HA -0.133 4.188 4.320 0.000 0.000 0.217 317 A C 2.426 179.961 177.584 -0.082 0.000 1.181 317 A CA 1.737 53.725 52.037 -0.083 0.000 0.623 317 A CB -0.662 18.296 19.000 -0.071 0.000 0.818 317 A HN 0.394 nan 8.150 nan 0.000 0.443 318 A N -0.080 122.678 122.820 -0.103 0.000 1.908 318 A HA 0.098 4.418 4.320 0.000 0.000 0.218 318 A C 2.523 180.055 177.584 -0.086 0.000 1.181 318 A CA 2.311 54.282 52.037 -0.109 0.000 0.627 318 A CB -1.097 17.807 19.000 -0.160 0.000 0.818 318 A HN 1.141 nan 8.150 nan 0.000 0.445 319 A N -0.585 122.180 122.820 -0.092 0.000 1.940 319 A HA -0.168 4.152 4.320 0.000 0.000 0.219 319 A C 2.107 179.727 177.584 0.060 0.000 1.176 319 A CA 1.525 53.538 52.037 -0.041 0.000 0.631 319 A CB -0.428 18.534 19.000 -0.062 0.000 0.814 319 A HN 0.387 nan 8.150 nan 0.000 0.446 320 R N -0.249 120.249 120.500 -0.004 0.000 2.237 320 R HA 0.049 4.389 4.340 0.000 0.000 0.219 320 R C 1.792 178.143 176.300 0.085 0.000 1.080 320 R CA 0.754 56.861 56.100 0.012 0.000 0.995 320 R CB -0.907 29.334 30.300 -0.098 0.000 0.875 320 R HN 0.684 nan 8.270 nan 0.000 0.462 321 I N 0.802 121.388 120.570 0.026 0.000 2.194 321 I HA -0.300 3.870 4.170 0.000 0.000 0.246 321 I C 1.920 178.042 176.117 0.007 0.000 1.093 321 I CA 1.367 62.667 61.300 0.001 0.000 1.355 321 I CB -0.308 37.675 38.000 -0.028 0.000 1.046 321 I HN 0.065 nan 8.210 nan 0.000 0.413 322 L N -0.189 121.041 121.223 0.011 0.000 2.549 322 L HA -0.150 4.190 4.340 0.000 0.000 0.229 322 L C 1.992 178.781 176.870 -0.135 0.000 1.158 322 L CA 0.615 55.415 54.840 -0.067 0.000 0.842 322 L CB -0.626 41.368 42.059 -0.109 0.000 0.952 322 L HN 0.377 nan 8.230 nan 0.000 0.452 323 H N -1.369 117.667 119.070 -0.057 0.000 2.539 323 H HA 0.186 4.742 4.556 0.000 0.000 0.269 323 H C 0.999 176.295 175.328 -0.054 0.000 0.980 323 H CA -0.148 55.870 56.048 -0.051 0.000 1.152 323 H CB 0.309 30.042 29.762 -0.048 0.000 1.407 323 H HN 0.307 nan 8.280 nan 0.000 0.564 324 M N 0.516 120.131 119.600 0.024 0.000 2.207 324 M HA 0.224 4.704 4.480 0.000 0.000 0.311 324 M C 0.726 176.993 176.300 -0.055 0.000 1.127 324 M CA -0.184 55.100 55.300 -0.026 0.000 1.181 324 M CB 0.666 33.230 32.600 -0.061 0.000 1.409 324 M HN 0.069 nan 8.290 nan 0.000 0.461 325 A N 0.942 123.719 122.820 -0.073 0.000 2.302 325 A HA 0.532 4.852 4.320 0.000 0.000 0.285 325 A C 0.144 177.647 177.584 -0.135 0.000 1.105 325 A CA -0.612 51.377 52.037 -0.079 0.000 0.816 325 A CB 0.207 19.170 19.000 -0.063 0.000 1.067 325 A HN 0.825 nan 8.150 nan 0.000 0.489 326 T N -1.393 113.099 114.554 -0.105 0.000 2.847 326 T HA 0.470 4.820 4.350 0.000 0.000 0.279 326 T C 0.728 175.362 174.700 -0.110 0.000 0.984 326 T CA -0.228 61.795 62.100 -0.128 0.000 0.988 326 T CB 0.182 69.038 68.868 -0.020 0.000 1.040 326 T HN 0.322 nan 8.240 nan 0.000 0.528 327 F N 0.294 120.243 119.950 -0.000 0.000 2.091 327 F HA -0.091 4.436 4.527 0.000 0.000 0.299 327 F C 2.998 178.798 175.800 -0.000 0.000 1.103 327 F CA 1.952 59.952 58.000 0.000 0.000 1.228 327 F CB -0.639 38.362 39.000 0.001 0.000 0.984 327 F HN 0.690 nan 8.300 nan 0.000 0.477 328 Q N 0.210 120.126 119.800 0.194 0.000 2.124 328 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 328 Q C 1.986 178.022 176.000 0.061 0.000 0.977 328 Q CA 1.783 57.649 55.803 0.105 0.000 0.850 328 Q CB -0.100 28.686 28.738 0.080 0.000 0.901 328 Q HN 0.506 nan 8.270 nan 0.000 0.429 329 E N -0.469 119.754 120.200 0.038 0.000 2.107 329 E HA -0.121 4.229 4.350 0.000 0.000 0.191 329 E C 1.584 178.190 176.600 0.010 0.000 0.982 329 E CA 0.925 57.333 56.400 0.013 0.000 0.809 329 E CB 0.029 29.724 29.700 -0.007 0.000 0.756 329 E HN 0.424 nan 8.360 nan 0.000 0.459 330 A N 0.214 123.040 122.820 0.010 0.000 2.195 330 A HA 0.307 4.627 4.320 0.000 0.000 0.210 330 A C 1.570 179.174 177.584 0.033 0.000 1.165 330 A CA 0.645 52.686 52.037 0.007 0.000 0.806 330 A CB 0.015 19.002 19.000 -0.021 0.000 0.847 330 A HN 0.276 nan 8.150 nan 0.000 0.482 331 G N -0.599 108.236 108.800 0.058 0.000 2.256 331 G HA2 -0.127 3.833 3.960 0.000 0.000 0.272 331 G HA3 -0.127 3.833 3.960 0.000 0.000 0.272 331 G C -0.123 174.827 174.900 0.083 0.000 1.076 331 G CA 0.188 45.326 45.100 0.063 0.000 0.882 331 G HN 0.824 nan 8.290 nan 0.000 0.497 332 V N 0.641 120.642 119.914 0.145 0.000 2.435 332 V HA 0.611 4.731 4.120 0.000 0.000 0.290 332 V C 0.991 177.210 176.094 0.208 0.000 1.030 332 V CA -0.282 62.133 62.300 0.192 0.000 0.881 332 V CB 1.767 33.747 31.823 0.261 0.000 0.983 332 V HN 0.471 nan 8.190 nan 0.000 0.445 333 S N 4.736 120.497 115.700 0.103 0.000 2.593 333 S HA 0.467 4.937 4.470 0.000 0.000 0.269 333 S C 0.206 174.751 174.600 -0.092 0.000 1.334 333 S CA -0.572 57.632 58.200 0.007 0.000 1.015 333 S CB 0.588 63.787 63.200 -0.001 0.000 0.912 333 S HN 0.732 nan 8.310 nan 0.000 0.541 334 R N 0.169 120.531 120.500 -0.231 0.000 2.893 334 R HA 0.847 5.187 4.340 0.000 0.000 0.245 334 R C 0.248 176.410 176.300 -0.230 0.000 1.192 334 R CA -1.129 54.709 56.100 -0.436 0.000 1.077 334 R CB 0.725 30.666 30.300 -0.600 0.000 1.253 334 R HN 0.674 nan 8.270 nan 0.000 0.505 335 G N 0.000 108.666 108.800 -0.223 0.000 5.446 335 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 335 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 335 G CA 0.000 45.031 45.100 -0.116 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925