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 1q5m_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPKFQRVALS DGHFIPVLGF GTYAPEEVPK SKAMEATKIA IDAGFRHIDS DATA SEQUENCE AYFYKNEKEV GLAIRSKIAD GTVKREDIFY TSKLWCTFHR PELVRPSLED DATA SEQUENCE SLKNLQLDYV DLYIIHFPTA LKPGVEIIPT DEHGKAIFDT VDICATWEAM DATA SEQUENCE EKCKDAGLAK SIGVSNFNRR QLEMILNKPG LKYKPVCNQV ECHPYLNQGK DATA SEQUENCE LLEFCKSKGI VLVAYSALGS HREPEWVDQS APVLLEDPLI GALAKKHQQT DATA SEQUENCE PALIALRYQL QRGIVVLAKS FTEKRIKENI QVFEFQLPSE DMKVIDSLNR DATA SEQUENCE NFRYVTADFA IGHPNYPFSD EY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.192 176.300 -0.181 0.000 2.045 2 D CA 0.000 53.975 54.000 -0.042 0.000 0.868 2 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 3 P HA -0.131 nan 4.420 nan 0.000 0.218 3 P C 1.122 177.917 177.300 -0.842 0.000 1.146 3 P CA 1.226 64.125 63.100 -0.335 0.000 0.813 3 P CB 0.119 31.715 31.700 -0.174 0.000 0.778 4 K N -1.420 118.362 120.400 -1.031 0.000 2.515 4 K HA -0.044 4.272 4.320 -0.006 0.000 0.196 4 K C 0.675 176.615 176.600 -1.100 0.000 1.038 4 K CA 0.997 56.337 56.287 -1.579 0.000 0.967 4 K CB -0.634 31.284 32.500 -0.969 0.000 0.780 4 K HN 0.095 nan 8.250 nan 0.000 0.483 5 F N 2.780 122.467 119.950 -0.438 0.000 2.693 5 F HA 0.120 4.644 4.527 -0.004 0.000 0.303 5 F C 0.588 176.278 175.800 -0.184 0.000 1.097 5 F CA -0.788 57.076 58.000 -0.227 0.000 1.330 5 F CB -0.237 38.680 39.000 -0.138 0.000 1.067 5 F HN 0.122 nan 8.300 nan 0.000 0.565 6 Q N 1.570 121.278 119.800 -0.153 0.000 2.392 6 Q HA 0.368 4.704 4.340 -0.006 0.000 0.262 6 Q C -0.300 175.727 176.000 0.045 0.000 1.003 6 Q CA -0.091 55.686 55.803 -0.042 0.000 0.888 6 Q CB 0.954 29.649 28.738 -0.072 0.000 1.260 6 Q HN 0.311 nan 8.270 nan 0.000 0.435 7 R N 1.360 121.905 120.500 0.076 0.000 2.854 7 R HA 0.663 5.000 4.340 -0.006 0.000 0.271 7 R C -1.163 175.240 176.300 0.172 0.000 0.996 7 R CA -1.059 55.118 56.100 0.129 0.000 0.961 7 R CB 2.222 32.627 30.300 0.174 0.000 1.182 7 R HN 0.490 nan 8.270 nan 0.000 0.479 8 V N 1.321 121.328 119.914 0.155 0.000 2.513 8 V HA 0.420 4.536 4.120 -0.006 0.000 0.299 8 V C -0.040 176.090 176.094 0.060 0.000 1.035 8 V CA -0.831 61.533 62.300 0.106 0.000 0.889 8 V CB 1.721 33.554 31.823 0.016 0.000 0.988 8 V HN 0.933 nan 8.190 nan 0.000 0.440 9 A N 6.019 128.803 122.820 -0.061 0.000 2.454 9 A HA 0.573 4.889 4.320 -0.006 0.000 0.260 9 A C -0.253 177.130 177.584 -0.335 0.000 1.106 9 A CA -0.052 51.676 52.037 -0.514 0.000 0.780 9 A CB -0.170 18.604 19.000 -0.377 0.000 1.044 9 A HN 0.778 nan 8.150 nan 0.000 0.498 10 L N 2.501 123.503 121.223 -0.368 0.000 2.421 10 L HA 0.242 4.579 4.340 -0.006 0.000 0.263 10 L C 1.830 178.602 176.870 -0.163 0.000 1.122 10 L CA 0.017 54.754 54.840 -0.172 0.000 0.804 10 L CB 1.401 43.427 42.059 -0.055 0.000 1.150 10 L HN 0.956 nan 8.230 nan 0.000 0.457 11 S N -0.749 114.905 115.700 -0.077 0.000 2.442 11 S HA -0.169 4.297 4.470 -0.006 0.000 0.236 11 S C 1.024 175.603 174.600 -0.034 0.000 1.007 11 S CA 1.061 59.230 58.200 -0.052 0.000 0.965 11 S CB -0.418 62.773 63.200 -0.014 0.000 0.773 11 S HN 0.849 nan 8.310 nan 0.000 0.504 12 D N 0.110 120.498 120.400 -0.021 0.000 2.328 12 D HA 0.268 4.904 4.640 -0.006 0.000 0.221 12 D C 1.371 177.597 176.300 -0.123 0.000 1.072 12 D CA 0.537 54.531 54.000 -0.010 0.000 0.850 12 D CB -0.463 40.367 40.800 0.049 0.000 0.922 12 D HN 0.567 nan 8.370 nan 0.000 0.516 13 G N -0.299 108.391 108.800 -0.183 0.000 2.195 13 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.246 13 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.246 13 G C 0.234 174.947 174.900 -0.311 0.000 0.984 13 G CA 0.004 44.957 45.100 -0.245 0.000 0.633 13 G HN 0.512 nan 8.290 nan 0.000 0.525 14 H N -0.931 118.075 119.070 -0.107 0.000 2.500 14 H HA 0.732 5.284 4.556 -0.006 0.000 0.351 14 H C -0.477 174.727 175.328 -0.206 0.000 1.281 14 H CA -0.064 56.001 56.048 0.027 0.000 1.368 14 H CB 0.825 30.646 29.762 0.098 0.000 1.616 14 H HN 0.086 nan 8.280 nan 0.000 0.591 15 F N 0.328 120.432 119.950 0.256 0.000 2.556 15 F HA 0.352 4.876 4.527 -0.006 0.000 0.314 15 F C -0.047 175.782 175.800 0.049 0.000 1.106 15 F CA -0.591 57.481 58.000 0.119 0.000 0.911 15 F CB 1.697 40.750 39.000 0.088 0.000 1.190 15 F HN 0.214 nan 8.300 nan 0.000 0.448 16 I N 5.251 125.798 120.570 -0.039 0.000 2.406 16 I HA 0.517 4.683 4.170 -0.006 0.000 0.290 16 I C -2.576 173.387 176.117 -0.256 0.000 0.999 16 I CA -2.732 58.226 61.300 -0.571 0.000 1.124 16 I CB 2.080 39.602 38.000 -0.796 0.000 1.289 16 I HN 0.272 nan 8.210 nan 0.000 0.441 17 P HA -0.052 nan 4.420 nan 0.000 0.265 17 P C 0.878 178.280 177.300 0.169 0.000 1.193 17 P CA -0.137 63.010 63.100 0.078 0.000 0.765 17 P CB 0.663 32.489 31.700 0.209 0.000 0.823 18 V N 2.024 122.046 119.914 0.181 0.000 2.809 18 V HA -0.031 4.086 4.120 -0.006 0.000 0.256 18 V C 0.697 176.912 176.094 0.202 0.000 1.080 18 V CA 1.182 63.590 62.300 0.180 0.000 1.102 18 V CB -0.822 31.100 31.823 0.165 0.000 0.705 18 V HN 0.291 nan 8.190 nan 0.000 0.475 19 L N 1.893 123.274 121.223 0.262 0.000 2.313 19 L HA 0.909 5.245 4.340 -0.006 0.000 0.283 19 L C 0.194 177.183 176.870 0.198 0.000 1.013 19 L CA 0.110 55.063 54.840 0.189 0.000 0.816 19 L CB 0.925 43.083 42.059 0.164 0.000 1.236 19 L HN 0.214 nan 8.230 nan 0.000 0.419 20 G N 3.173 111.983 108.800 0.017 0.000 2.473 20 G HA2 0.433 4.389 3.960 -0.006 0.000 0.321 20 G HA3 0.433 4.389 3.960 -0.006 0.000 0.321 20 G C -1.642 173.362 174.900 0.172 0.000 1.200 20 G CA -0.524 44.426 45.100 -0.251 0.000 0.963 20 G HN 0.467 nan 8.290 nan 0.000 0.483 21 F N 2.022 121.995 119.950 0.038 0.000 2.371 21 F HA 0.601 5.126 4.527 -0.004 0.000 0.363 21 F C 0.698 176.484 175.800 -0.024 0.000 1.122 21 F CA -0.995 56.934 58.000 -0.118 0.000 1.129 21 F CB 0.898 39.716 39.000 -0.304 0.000 1.173 21 F HN 0.519 nan 8.300 nan 0.000 0.489 22 G N 2.837 111.269 108.800 -0.614 0.000 2.444 22 G HA2 0.393 4.349 3.960 -0.006 0.000 0.268 22 G HA3 0.393 4.349 3.960 -0.006 0.000 0.268 22 G C 0.419 174.957 174.900 -0.603 0.000 1.203 22 G CA 0.040 44.888 45.100 -0.421 0.000 0.835 22 G HN 0.795 nan 8.290 nan 0.000 0.543 23 T N -1.362 113.088 114.554 -0.173 0.000 3.043 23 T HA 0.149 4.496 4.350 -0.006 0.000 0.272 23 T C 0.293 174.997 174.700 0.007 0.000 0.990 23 T CA -0.370 61.766 62.100 0.060 0.000 0.897 23 T CB -0.302 68.717 68.868 0.252 0.000 1.111 23 T HN 0.417 nan 8.240 nan 0.000 0.529 24 Y N 2.705 122.754 120.300 -0.418 0.000 2.411 24 Y HA 0.563 5.109 4.550 -0.006 0.000 0.333 24 Y C -0.100 175.492 175.900 -0.512 0.000 1.186 24 Y CA -0.684 56.990 58.100 -0.709 0.000 1.381 24 Y CB 0.360 38.190 38.460 -1.050 0.000 1.273 24 Y HN 0.419 nan 8.280 nan 0.000 0.546 25 A N 6.653 128.626 122.820 -1.413 0.000 2.556 25 A HA 0.682 4.999 4.320 -0.006 0.000 0.294 25 A C -2.934 173.770 177.584 -1.466 0.000 1.091 25 A CA -2.100 49.115 52.037 -1.371 0.000 0.704 25 A CB 1.062 19.675 19.000 -0.645 0.000 1.300 25 A HN 0.591 nan 8.150 nan 0.000 0.406 26 P HA -0.021 nan 4.420 nan 0.000 0.267 26 P C 0.689 177.782 177.300 -0.345 0.000 1.195 26 P CA 0.084 62.860 63.100 -0.540 0.000 0.773 26 P CB 0.568 32.066 31.700 -0.337 0.000 0.837 27 E N 2.580 122.677 120.200 -0.171 0.000 2.204 27 E HA -0.228 4.119 4.350 -0.006 0.000 0.195 27 E C 1.241 177.783 176.600 -0.096 0.000 0.990 27 E CA 1.184 57.513 56.400 -0.118 0.000 0.821 27 E CB 0.040 29.720 29.700 -0.034 0.000 0.750 27 E HN 0.509 nan 8.360 nan 0.000 0.477 28 E N 0.543 120.697 120.200 -0.078 0.000 2.338 28 E HA -0.055 4.291 4.350 -0.006 0.000 0.197 28 E C 0.765 177.329 176.600 -0.061 0.000 1.007 28 E CA 0.195 56.562 56.400 -0.054 0.000 0.849 28 E CB -0.298 29.382 29.700 -0.034 0.000 0.774 28 E HN 0.002 nan 8.360 nan 0.000 0.506 29 V N 4.952 124.811 119.914 -0.092 0.000 2.488 29 V HA 0.144 4.260 4.120 -0.006 0.000 0.277 29 V C -1.891 174.172 176.094 -0.051 0.000 1.046 29 V CA -1.436 60.829 62.300 -0.059 0.000 0.986 29 V CB 0.751 32.536 31.823 -0.064 0.000 0.989 29 V HN 0.150 nan 8.190 nan 0.000 0.475 30 P HA 0.168 nan 4.420 nan 0.000 0.269 30 P C 0.301 177.575 177.300 -0.043 0.000 1.215 30 P CA -0.435 62.641 63.100 -0.039 0.000 0.780 30 P CB 0.843 32.522 31.700 -0.035 0.000 0.898 31 K N 1.039 121.410 120.400 -0.050 0.000 2.283 31 K HA -0.070 4.246 4.320 -0.006 0.000 0.202 31 K C 1.943 178.498 176.600 -0.075 0.000 1.048 31 K CA 1.406 57.663 56.287 -0.050 0.000 0.948 31 K CB -1.076 31.398 32.500 -0.042 0.000 0.742 31 K HN 0.618 nan 8.250 nan 0.000 0.458 32 S N 1.341 116.997 115.700 -0.075 0.000 2.402 32 S HA -0.139 4.327 4.470 -0.006 0.000 0.233 32 S C 1.756 176.266 174.600 -0.150 0.000 1.030 32 S CA 0.931 59.075 58.200 -0.093 0.000 1.003 32 S CB -0.097 63.062 63.200 -0.068 0.000 0.813 32 S HN 0.138 nan 8.310 nan 0.000 0.477 33 K N 1.733 122.028 120.400 -0.175 0.000 2.211 33 K HA 0.197 4.513 4.320 -0.006 0.000 0.203 33 K C 2.441 178.608 176.600 -0.721 0.000 1.050 33 K CA 1.083 57.182 56.287 -0.312 0.000 0.945 33 K CB -0.861 31.544 32.500 -0.157 0.000 0.732 33 K HN 0.541 nan 8.250 nan 0.000 0.451 34 A N 1.577 124.013 122.820 -0.640 0.000 1.930 34 A HA -0.132 4.184 4.320 -0.006 0.000 0.217 34 A C 2.199 179.613 177.584 -0.283 0.000 1.175 34 A CA 1.326 52.999 52.037 -0.608 0.000 0.627 34 A CB -0.384 18.548 19.000 -0.113 0.000 0.815 34 A HN 0.274 nan 8.150 nan 0.000 0.443 35 M N -0.291 119.195 119.600 -0.189 0.000 2.067 35 M HA -0.217 4.259 4.480 -0.006 0.000 0.260 35 M C 1.964 178.182 176.300 -0.136 0.000 1.069 35 M CA 2.312 57.542 55.300 -0.118 0.000 1.117 35 M CB -0.322 32.225 32.600 -0.089 0.000 1.334 35 M HN 0.541 nan 8.290 nan 0.000 0.407 36 E N 0.144 120.240 120.200 -0.172 0.000 2.077 36 E HA -0.180 4.166 4.350 -0.006 0.000 0.193 36 E C 1.934 178.440 176.600 -0.158 0.000 0.989 36 E CA 1.359 57.674 56.400 -0.142 0.000 0.800 36 E CB -0.238 29.383 29.700 -0.132 0.000 0.746 36 E HN 0.665 nan 8.360 nan 0.000 0.452 37 A N 0.698 123.376 122.820 -0.236 0.000 1.929 37 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 37 A C 2.322 179.781 177.584 -0.208 0.000 1.176 37 A CA 1.500 53.443 52.037 -0.156 0.000 0.628 37 A CB -0.595 18.332 19.000 -0.121 0.000 0.816 37 A HN 0.144 nan 8.150 nan 0.000 0.444 38 T N 0.124 114.605 114.554 -0.121 0.000 2.821 38 T HA -0.099 4.247 4.350 -0.006 0.000 0.267 38 T C 1.871 176.460 174.700 -0.185 0.000 1.046 38 T CA 1.611 63.618 62.100 -0.156 0.000 1.139 38 T CB -0.161 68.751 68.868 0.074 0.000 0.871 38 T HN 0.545 nan 8.240 nan 0.000 0.454 39 K N 0.731 121.058 120.400 -0.122 0.000 2.032 39 K HA -0.010 4.306 4.320 -0.006 0.000 0.209 39 K C 2.172 178.714 176.600 -0.097 0.000 1.048 39 K CA 1.243 57.477 56.287 -0.087 0.000 0.927 39 K CB -0.350 32.111 32.500 -0.065 0.000 0.712 39 K HN 0.315 nan 8.250 nan 0.000 0.441 40 I N 1.116 121.612 120.570 -0.124 0.000 2.179 40 I HA -0.295 3.871 4.170 -0.006 0.000 0.242 40 I C 2.559 178.594 176.117 -0.138 0.000 1.088 40 I CA 1.170 62.410 61.300 -0.100 0.000 1.357 40 I CB -0.420 37.531 38.000 -0.083 0.000 1.051 40 I HN 0.169 nan 8.210 nan 0.000 0.409 41 A N 1.020 123.629 122.820 -0.352 0.000 1.883 41 A HA -0.203 4.114 4.320 -0.006 0.000 0.217 41 A C 2.308 179.877 177.584 -0.024 0.000 1.186 41 A CA 1.683 53.465 52.037 -0.424 0.000 0.624 41 A CB -0.897 17.223 19.000 -1.468 0.000 0.822 41 A HN 0.399 nan 8.150 nan 0.000 0.444 42 I N -0.295 120.242 120.570 -0.055 0.000 2.226 42 I HA -0.234 3.933 4.170 -0.006 0.000 0.245 42 I C 1.872 178.043 176.117 0.090 0.000 1.100 42 I CA 1.458 62.801 61.300 0.071 0.000 1.374 42 I CB -0.469 37.557 38.000 0.043 0.000 1.057 42 I HN 0.237 nan 8.210 nan 0.000 0.413 43 D N 1.065 121.492 120.400 0.044 0.000 2.149 43 D HA -0.155 4.482 4.640 -0.006 0.000 0.198 43 D C 2.138 178.486 176.300 0.080 0.000 0.990 43 D CA 1.544 55.575 54.000 0.053 0.000 0.839 43 D CB -0.059 40.755 40.800 0.023 0.000 0.948 43 D HN 0.365 nan 8.370 nan 0.000 0.460 44 A N -0.737 122.144 122.820 0.102 0.000 2.167 44 A HA 0.352 4.668 4.320 -0.006 0.000 0.214 44 A C 1.794 179.431 177.584 0.089 0.000 1.151 44 A CA 1.484 53.590 52.037 0.114 0.000 0.735 44 A CB 0.089 19.198 19.000 0.181 0.000 0.802 44 A HN 0.304 nan 8.150 nan 0.000 0.467 45 G N -2.600 106.283 108.800 0.138 0.000 2.205 45 G HA2 -0.142 3.814 3.960 -0.006 0.000 0.180 45 G HA3 -0.142 3.814 3.960 -0.006 0.000 0.180 45 G C -0.019 174.961 174.900 0.133 0.000 1.004 45 G CA -0.285 44.880 45.100 0.108 0.000 0.670 45 G HN 0.233 nan 8.290 nan 0.000 0.496 46 F N 0.999 121.011 119.950 0.103 0.000 2.518 46 F HA 0.595 5.118 4.527 -0.008 0.000 0.359 46 F C 1.762 177.684 175.800 0.204 0.000 1.118 46 F CA 0.110 58.199 58.000 0.148 0.000 1.287 46 F CB 0.859 39.909 39.000 0.083 0.000 1.132 46 F HN -0.102 nan 8.300 nan 0.000 0.587 47 R N 0.247 121.013 120.500 0.444 0.000 2.561 47 R HA 0.029 4.365 4.340 -0.006 0.000 0.213 47 R C -0.098 176.487 176.300 0.475 0.000 0.885 47 R CA -0.076 56.257 56.100 0.388 0.000 1.002 47 R CB -0.258 30.245 30.300 0.339 0.000 1.432 47 R HN 0.690 nan 8.270 nan 0.000 0.651 48 H N 1.303 120.607 119.070 0.390 0.000 2.668 48 H HA 0.411 4.963 4.556 -0.007 0.000 0.303 48 H C -0.663 174.925 175.328 0.435 0.000 1.074 48 H CA -0.109 56.182 56.048 0.405 0.000 1.406 48 H CB 0.443 30.358 29.762 0.255 0.000 1.442 48 H HN -0.090 nan 8.280 nan 0.000 0.482 49 I N 5.030 125.998 120.570 0.663 0.000 2.418 49 I HA 0.085 4.251 4.170 -0.006 0.000 0.287 49 I C -0.815 175.528 176.117 0.377 0.000 1.008 49 I CA -0.588 61.014 61.300 0.503 0.000 1.104 49 I CB 1.946 40.263 38.000 0.528 0.000 1.264 49 I HN 0.668 nan 8.210 nan 0.000 0.438 50 D N 4.552 125.101 120.400 0.247 0.000 2.303 50 D HA 0.551 5.187 4.640 -0.006 0.000 0.236 50 D C -0.613 175.797 176.300 0.184 0.000 1.068 50 D CA 0.056 54.150 54.000 0.156 0.000 0.830 50 D CB 1.358 42.248 40.800 0.149 0.000 1.109 50 D HN 0.441 nan 8.370 nan 0.000 0.496 51 S N 2.196 117.942 115.700 0.078 0.000 2.911 51 S HA 0.964 5.431 4.470 -0.006 0.000 0.319 51 S C -1.715 172.795 174.600 -0.149 0.000 1.154 51 S CA -0.201 58.123 58.200 0.207 0.000 0.857 51 S CB 1.168 64.581 63.200 0.355 0.000 1.279 51 S HN 0.749 nan 8.310 nan 0.000 0.593 52 A N -0.088 122.564 122.820 -0.279 0.000 2.599 52 A HA 0.535 4.852 4.320 -0.006 0.000 0.294 52 A C -0.497 177.070 177.584 -0.029 0.000 1.055 52 A CA -0.415 51.413 52.037 -0.347 0.000 0.683 52 A CB -0.235 18.209 19.000 -0.926 0.000 1.278 52 A HN 1.058 nan 8.150 nan 0.000 0.412 53 Y N 1.249 121.621 120.300 0.120 0.000 2.151 53 Y HA -0.243 4.303 4.550 -0.006 0.000 0.284 53 Y C 1.639 177.640 175.900 0.168 0.000 1.166 53 Y CA 3.325 61.538 58.100 0.188 0.000 1.163 53 Y CB -0.243 38.395 38.460 0.297 0.000 0.974 53 Y HN 0.785 nan 8.280 nan 0.000 0.511 54 F N -0.645 119.371 119.950 0.109 0.000 2.269 54 F HA -0.227 4.296 4.527 -0.006 0.000 0.301 54 F C 1.364 177.205 175.800 0.068 0.000 1.082 54 F CA 1.172 59.108 58.000 -0.106 0.000 1.360 54 F CB -0.550 38.290 39.000 -0.267 0.000 1.041 54 F HN 0.093 nan 8.300 nan 0.000 0.512 55 Y N 0.450 120.770 120.300 0.033 0.000 2.516 55 Y HA 0.064 4.609 4.550 -0.007 0.000 0.291 55 Y C 1.284 177.108 175.900 -0.126 0.000 1.131 55 Y CA 0.007 58.101 58.100 -0.010 0.000 1.281 55 Y CB -1.085 37.465 38.460 0.150 0.000 1.013 55 Y HN 0.056 nan 8.280 nan 0.000 0.554 56 K N 0.818 121.182 120.400 -0.060 0.000 3.117 56 K HA -0.237 4.080 4.320 -0.006 0.000 0.269 56 K C -0.032 176.541 176.600 -0.044 0.000 1.098 56 K CA 0.834 57.038 56.287 -0.138 0.000 0.785 56 K CB -1.797 30.596 32.500 -0.177 0.000 1.242 56 K HN 0.541 nan 8.250 nan 0.000 0.491 57 N N -1.424 117.296 118.700 0.034 0.000 2.160 57 N HA 0.034 4.770 4.740 -0.006 0.000 0.226 57 N C 0.631 176.180 175.510 0.065 0.000 1.256 57 N CA -0.236 52.849 53.050 0.058 0.000 0.890 57 N CB 0.429 38.983 38.487 0.113 0.000 1.116 57 N HN 0.235 nan 8.380 nan 0.000 0.517 58 E N 0.940 121.171 120.200 0.052 0.000 2.208 58 E HA 0.005 4.352 4.350 -0.006 0.000 0.193 58 E C 1.035 177.625 176.600 -0.016 0.000 0.988 58 E CA 0.678 57.108 56.400 0.051 0.000 0.828 58 E CB 0.153 29.898 29.700 0.074 0.000 0.763 58 E HN 0.424 nan 8.360 nan 0.000 0.478 59 K N 0.724 121.111 120.400 -0.022 0.000 2.097 59 K HA -0.148 4.168 4.320 -0.006 0.000 0.205 59 K C 1.931 178.507 176.600 -0.040 0.000 1.050 59 K CA 1.152 57.416 56.287 -0.038 0.000 0.938 59 K CB 0.055 32.535 32.500 -0.033 0.000 0.718 59 K HN -0.007 nan 8.250 nan 0.000 0.442 60 E N 0.415 120.598 120.200 -0.027 0.000 2.046 60 E HA -0.106 4.241 4.350 -0.006 0.000 0.190 60 E C 1.987 178.573 176.600 -0.024 0.000 0.982 60 E CA 0.761 57.142 56.400 -0.031 0.000 0.800 60 E CB -0.105 29.576 29.700 -0.031 0.000 0.756 60 E HN -0.039 nan 8.360 nan 0.000 0.449 61 V N 0.616 120.535 119.914 0.007 0.000 2.427 61 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 61 V C 2.219 178.284 176.094 -0.048 0.000 1.051 61 V CA 1.942 64.263 62.300 0.034 0.000 1.048 61 V CB -1.034 30.878 31.823 0.148 0.000 0.666 61 V HN 0.434 nan 8.190 nan 0.000 0.456 62 G N -0.019 108.715 108.800 -0.111 0.000 2.418 62 G HA2 -0.263 3.694 3.960 -0.006 0.000 0.217 62 G HA3 -0.263 3.694 3.960 -0.006 0.000 0.217 62 G C 1.576 176.411 174.900 -0.108 0.000 1.158 62 G CA 1.159 46.160 45.100 -0.165 0.000 0.771 62 G HN 0.434 nan 8.290 nan 0.000 0.545 63 L N 1.497 122.675 121.223 -0.076 0.000 2.042 63 L HA 0.105 4.441 4.340 -0.006 0.000 0.210 63 L C 3.071 179.910 176.870 -0.053 0.000 1.076 63 L CA 2.161 56.965 54.840 -0.060 0.000 0.749 63 L CB -0.897 41.131 42.059 -0.051 0.000 0.893 63 L HN 0.250 nan 8.230 nan 0.000 0.432 64 A N -0.116 122.676 122.820 -0.046 0.000 1.865 64 A HA -0.237 4.080 4.320 -0.006 0.000 0.217 64 A C 2.292 179.857 177.584 -0.032 0.000 1.191 64 A CA 2.385 54.400 52.037 -0.037 0.000 0.623 64 A CB -0.987 17.998 19.000 -0.026 0.000 0.826 64 A HN 0.515 nan 8.150 nan 0.000 0.444 65 I N -1.010 119.539 120.570 -0.036 0.000 2.179 65 I HA -0.280 3.886 4.170 -0.006 0.000 0.242 65 I C 2.781 178.870 176.117 -0.047 0.000 1.088 65 I CA 1.585 62.864 61.300 -0.034 0.000 1.357 65 I CB -0.345 37.617 38.000 -0.063 0.000 1.051 65 I HN 0.281 nan 8.210 nan 0.000 0.409 66 R N 0.113 120.573 120.500 -0.065 0.000 2.148 66 R HA -0.089 4.247 4.340 -0.006 0.000 0.227 66 R C 2.445 178.720 176.300 -0.042 0.000 1.103 66 R CA 1.370 57.434 56.100 -0.060 0.000 0.983 66 R CB -0.278 29.980 30.300 -0.070 0.000 0.874 66 R HN 0.289 nan 8.270 nan 0.000 0.451 67 S N 0.597 116.275 115.700 -0.038 0.000 2.383 67 S HA -0.037 4.429 4.470 -0.006 0.000 0.227 67 S C 1.578 176.164 174.600 -0.023 0.000 1.026 67 S CA 0.972 59.154 58.200 -0.030 0.000 0.981 67 S CB 0.087 63.268 63.200 -0.031 0.000 0.818 67 S HN 0.182 nan 8.310 nan 0.000 0.472 68 K N 0.976 121.364 120.400 -0.020 0.000 2.366 68 K HA 0.238 4.554 4.320 -0.006 0.000 0.198 68 K C 1.661 178.256 176.600 -0.008 0.000 1.044 68 K CA 0.402 56.684 56.287 -0.009 0.000 0.973 68 K CB -0.229 32.272 32.500 0.000 0.000 0.767 68 K HN 0.413 nan 8.250 nan 0.000 0.475 69 I N 0.466 121.026 120.570 -0.016 0.000 2.400 69 I HA -0.142 4.024 4.170 -0.006 0.000 0.248 69 I C 2.275 178.382 176.117 -0.017 0.000 1.109 69 I CA 0.680 61.970 61.300 -0.017 0.000 1.425 69 I CB -0.176 37.808 38.000 -0.027 0.000 1.094 69 I HN -0.023 nan 8.210 nan 0.000 0.425 70 A N 1.099 123.907 122.820 -0.020 0.000 1.897 70 A HA -0.217 4.100 4.320 -0.006 0.000 0.215 70 A C 1.787 179.362 177.584 -0.014 0.000 1.181 70 A CA 1.886 53.912 52.037 -0.018 0.000 0.620 70 A CB -0.569 18.418 19.000 -0.021 0.000 0.821 70 A HN 0.554 nan 8.150 nan 0.000 0.443 71 D N -1.351 119.041 120.400 -0.013 0.000 2.336 71 D HA 0.233 4.869 4.640 -0.006 0.000 0.229 71 D C 1.131 177.427 176.300 -0.007 0.000 1.061 71 D CA 0.832 54.826 54.000 -0.010 0.000 0.875 71 D CB -0.814 39.981 40.800 -0.009 0.000 0.904 71 D HN 0.748 nan 8.370 nan 0.000 0.525 72 G N -0.360 108.435 108.800 -0.008 0.000 2.166 72 G HA2 -0.378 3.579 3.960 -0.006 0.000 0.260 72 G HA3 -0.378 3.579 3.960 -0.006 0.000 0.260 72 G C 1.107 176.004 174.900 -0.005 0.000 0.986 72 G CA 0.889 45.985 45.100 -0.008 0.000 0.683 72 G HN 0.394 nan 8.290 nan 0.000 0.527 73 T N -0.969 113.585 114.554 -0.000 0.000 2.821 73 T HA 0.240 4.586 4.350 -0.006 0.000 0.267 73 T C 1.345 176.047 174.700 0.003 0.000 1.046 73 T CA 1.794 63.898 62.100 0.007 0.000 1.139 73 T CB -0.072 68.806 68.868 0.016 0.000 0.871 73 T HN 1.521 nan 8.240 nan 0.000 0.454 74 V N -1.847 118.068 119.914 0.001 0.000 3.160 74 V HA 0.682 4.798 4.120 -0.006 0.000 0.310 74 V C -1.351 174.740 176.094 -0.006 0.000 1.181 74 V CA -1.633 60.664 62.300 -0.004 0.000 1.047 74 V CB 2.502 34.337 31.823 0.020 0.000 1.068 74 V HN -0.015 nan 8.190 nan 0.000 0.441 75 K N 0.242 120.638 120.400 -0.007 0.000 2.166 75 K HA 0.579 4.895 4.320 -0.006 0.000 0.245 75 K C 0.636 177.244 176.600 0.013 0.000 0.967 75 K CA -0.916 55.371 56.287 -0.000 0.000 0.863 75 K CB 1.855 34.354 32.500 -0.002 0.000 1.107 75 K HN 0.709 nan 8.250 nan 0.000 0.436 76 R N 2.010 122.517 120.500 0.012 0.000 2.103 76 R HA -0.190 4.147 4.340 -0.006 0.000 0.242 76 R C 1.655 177.996 176.300 0.067 0.000 1.142 76 R CA 2.167 58.273 56.100 0.012 0.000 0.960 76 R CB -0.212 30.080 30.300 -0.012 0.000 0.858 76 R HN 0.765 nan 8.270 nan 0.000 0.439 77 E N -0.187 120.067 120.200 0.090 0.000 2.338 77 E HA -0.168 4.178 4.350 -0.006 0.000 0.197 77 E C 0.543 177.202 176.600 0.099 0.000 1.007 77 E CA 1.114 57.584 56.400 0.116 0.000 0.849 77 E CB -0.201 29.549 29.700 0.083 0.000 0.774 77 E HN 0.450 nan 8.360 nan 0.000 0.506 78 D N 0.605 121.043 120.400 0.064 0.000 2.317 78 D HA 0.055 4.691 4.640 -0.006 0.000 0.211 78 D C 0.605 176.982 176.300 0.128 0.000 0.966 78 D CA 0.331 54.362 54.000 0.053 0.000 0.876 78 D CB 0.408 41.205 40.800 -0.005 0.000 0.927 78 D HN 0.171 nan 8.370 nan 0.000 0.519 79 I N 0.830 121.485 120.570 0.142 0.000 2.385 79 I HA 0.176 4.342 4.170 -0.006 0.000 0.294 79 I C -0.339 175.932 176.117 0.257 0.000 0.988 79 I CA -0.673 60.748 61.300 0.202 0.000 1.265 79 I CB 0.979 39.062 38.000 0.139 0.000 1.388 79 I HN -0.217 nan 8.210 nan 0.000 0.480 80 F N 8.205 128.274 119.950 0.198 0.000 2.382 80 F HA 0.343 4.866 4.527 -0.007 0.000 0.361 80 F C -0.953 174.978 175.800 0.218 0.000 1.109 80 F CA -0.752 57.345 58.000 0.162 0.000 1.031 80 F CB 0.683 39.730 39.000 0.078 0.000 1.234 80 F HN 0.332 nan 8.300 nan 0.000 0.445 81 Y N 4.891 125.163 120.300 -0.046 0.000 2.341 81 Y HA 0.564 5.111 4.550 -0.005 0.000 0.337 81 Y C -0.601 175.310 175.900 0.019 0.000 1.014 81 Y CA -0.561 57.584 58.100 0.075 0.000 1.111 81 Y CB 1.361 39.818 38.460 -0.004 0.000 1.194 81 Y HN 0.516 nan 8.280 nan 0.000 0.462 82 T N 4.891 119.108 114.554 -0.561 0.000 2.824 82 T HA 0.481 4.827 4.350 -0.006 0.000 0.280 82 T C -0.750 173.586 174.700 -0.606 0.000 0.995 82 T CA -0.577 61.307 62.100 -0.360 0.000 1.009 82 T CB 1.345 70.223 68.868 0.015 0.000 0.955 82 T HN 0.613 nan 8.240 nan 0.000 0.452 83 S N 1.900 117.501 115.700 -0.165 0.000 2.715 83 S HA 0.756 5.223 4.470 -0.006 0.000 0.307 83 S C -1.484 173.169 174.600 0.088 0.000 1.119 83 S CA -0.880 57.357 58.200 0.062 0.000 0.937 83 S CB 0.935 64.332 63.200 0.328 0.000 1.150 83 S HN 0.619 nan 8.310 nan 0.000 0.521 84 K N 1.320 121.756 120.400 0.059 0.000 2.501 84 K HA 0.407 4.723 4.320 -0.006 0.000 0.252 84 K C -1.655 174.951 176.600 0.009 0.000 0.934 84 K CA -0.784 55.411 56.287 -0.153 0.000 0.797 84 K CB 1.919 34.254 32.500 -0.274 0.000 1.270 84 K HN 0.447 nan 8.250 nan 0.000 0.431 85 L N 3.603 124.648 121.223 -0.297 0.000 2.361 85 L HA 0.188 4.525 4.340 -0.006 0.000 0.278 85 L C -0.257 176.856 176.870 0.406 0.000 1.113 85 L CA 0.050 54.910 54.840 0.033 0.000 0.849 85 L CB 0.167 42.119 42.059 -0.178 0.000 1.155 85 L HN 0.631 nan 8.230 nan 0.000 0.452 86 W N 5.806 127.357 121.300 0.418 0.000 2.161 86 W HA 0.107 4.763 4.660 -0.006 0.000 0.344 86 W C 0.726 177.469 176.519 0.372 0.000 1.262 86 W CA -0.939 56.676 57.345 0.451 0.000 1.270 86 W CB 1.391 31.194 29.460 0.571 0.000 1.126 86 W HN 0.637 nan 8.180 nan 0.000 0.598 87 C N 1.321 119.828 119.300 -1.321 0.000 2.432 87 C HA -0.168 4.288 4.460 -0.006 0.000 0.282 87 C C 2.412 176.978 174.990 -0.707 0.000 1.388 87 C CA 1.665 60.033 59.018 -1.084 0.000 1.777 87 C CB -1.799 25.138 27.740 -1.339 0.000 1.882 87 C HN 0.716 nan 8.230 nan 0.000 0.520 88 T N -2.921 111.295 114.554 -0.564 0.000 3.169 88 T HA 0.144 4.491 4.350 -0.006 0.000 0.250 88 T C 0.591 174.945 174.700 -0.576 0.000 1.111 88 T CA 0.466 62.281 62.100 -0.476 0.000 1.010 88 T CB -0.591 68.006 68.868 -0.453 0.000 0.984 88 T HN 0.522 nan 8.240 nan 0.000 0.537 89 F N -0.262 119.723 119.950 0.058 0.000 2.735 89 F HA 0.434 4.958 4.527 -0.005 0.000 0.308 89 F C 1.805 177.718 175.800 0.187 0.000 1.112 89 F CA -0.955 57.109 58.000 0.106 0.000 1.235 89 F CB -0.136 38.907 39.000 0.071 0.000 1.027 89 F HN 0.268 nan 8.300 nan 0.000 0.528 90 H N 0.168 119.298 119.070 0.099 0.000 2.457 90 H HA 0.064 4.617 4.556 -0.006 0.000 0.294 90 H C 0.943 176.329 175.328 0.097 0.000 1.064 90 H CA 0.178 56.281 56.048 0.092 0.000 1.330 90 H CB 0.280 30.070 29.762 0.046 0.000 1.395 90 H HN 0.084 nan 8.280 nan 0.000 0.541 91 R N 1.439 122.066 120.500 0.211 0.000 2.538 91 R HA -0.060 4.276 4.340 -0.006 0.000 0.282 91 R C -1.744 174.633 176.300 0.128 0.000 1.009 91 R CA -1.243 54.942 56.100 0.143 0.000 1.063 91 R CB 0.254 30.620 30.300 0.110 0.000 0.945 91 R HN 0.181 nan 8.270 nan 0.000 0.414 92 P HA -0.265 nan 4.420 nan 0.000 0.216 92 P C 1.018 178.364 177.300 0.076 0.000 1.154 92 P CA 1.369 64.516 63.100 0.079 0.000 0.865 92 P CB 0.088 31.825 31.700 0.063 0.000 0.789 93 E N 0.086 120.332 120.200 0.076 0.000 2.333 93 E HA -0.140 4.206 4.350 -0.006 0.000 0.198 93 E C 1.555 178.207 176.600 0.087 0.000 1.007 93 E CA 1.062 57.503 56.400 0.070 0.000 0.845 93 E CB -1.004 28.733 29.700 0.062 0.000 0.766 93 E HN 0.324 nan 8.360 nan 0.000 0.507 94 L N 0.540 121.838 121.223 0.124 0.000 2.585 94 L HA 0.086 4.422 4.340 -0.006 0.000 0.226 94 L C 2.224 179.184 176.870 0.149 0.000 1.113 94 L CA -0.133 54.809 54.840 0.170 0.000 0.876 94 L CB 0.273 42.500 42.059 0.280 0.000 1.072 94 L HN -0.062 nan 8.230 nan 0.000 0.468 95 V N 0.187 120.176 119.914 0.126 0.000 2.255 95 V HA -0.213 3.903 4.120 -0.006 0.000 0.243 95 V C 2.617 178.758 176.094 0.077 0.000 1.038 95 V CA 1.737 64.115 62.300 0.130 0.000 1.008 95 V CB -0.454 31.436 31.823 0.111 0.000 0.645 95 V HN 0.432 nan 8.190 nan 0.000 0.449 96 R N 0.397 120.916 120.500 0.032 0.000 2.081 96 R HA -0.138 4.198 4.340 -0.006 0.000 0.235 96 R C -0.124 176.153 176.300 -0.039 0.000 1.131 96 R CA 1.791 57.880 56.100 -0.018 0.000 0.960 96 R CB -1.235 29.054 30.300 -0.019 0.000 0.856 96 R HN 0.408 nan 8.270 nan 0.000 0.436 97 P HA -0.108 nan 4.420 nan 0.000 0.216 97 P C 1.141 178.385 177.300 -0.093 0.000 1.150 97 P CA 1.319 64.399 63.100 -0.034 0.000 0.837 97 P CB 0.003 31.706 31.700 0.004 0.000 0.786 98 S N -1.033 114.579 115.700 -0.147 0.000 2.368 98 S HA -0.129 4.338 4.470 -0.006 0.000 0.224 98 S C 1.747 176.249 174.600 -0.164 0.000 1.029 98 S CA 0.805 58.824 58.200 -0.301 0.000 0.988 98 S CB -0.975 61.898 63.200 -0.544 0.000 0.838 98 S HN -0.056 nan 8.310 nan 0.000 0.462 99 L N 2.059 123.186 121.223 -0.159 0.000 2.046 99 L HA -0.005 4.332 4.340 -0.006 0.000 0.208 99 L C 2.103 178.850 176.870 -0.205 0.000 1.077 99 L CA 2.024 56.659 54.840 -0.342 0.000 0.747 99 L CB -1.014 40.695 42.059 -0.583 0.000 0.896 99 L HN 0.336 nan 8.230 nan 0.000 0.432 100 E N -0.705 119.412 120.200 -0.138 0.000 2.118 100 E HA -0.287 4.060 4.350 -0.006 0.000 0.195 100 E C 1.791 178.355 176.600 -0.059 0.000 0.992 100 E CA 1.408 57.755 56.400 -0.089 0.000 0.804 100 E CB -0.161 29.502 29.700 -0.061 0.000 0.741 100 E HN 0.627 nan 8.360 nan 0.000 0.458 101 D N -0.036 120.334 120.400 -0.049 0.000 2.097 101 D HA -0.112 4.524 4.640 -0.006 0.000 0.195 101 D C 1.952 178.264 176.300 0.020 0.000 0.989 101 D CA 1.284 55.282 54.000 -0.005 0.000 0.827 101 D CB 0.075 40.881 40.800 0.010 0.000 0.966 101 D HN -0.092 nan 8.370 nan 0.000 0.456 102 S N -0.507 115.212 115.700 0.031 0.000 2.365 102 S HA -0.148 4.319 4.470 -0.006 0.000 0.225 102 S C 2.041 176.636 174.600 -0.008 0.000 1.039 102 S CA 0.801 59.038 58.200 0.062 0.000 1.033 102 S CB -0.366 62.896 63.200 0.102 0.000 0.887 102 S HN 0.305 nan 8.310 nan 0.000 0.447 103 L N 0.902 122.093 121.223 -0.054 0.000 2.083 103 L HA -0.118 4.218 4.340 -0.006 0.000 0.209 103 L C 2.523 179.351 176.870 -0.071 0.000 1.083 103 L CA 1.201 55.992 54.840 -0.081 0.000 0.752 103 L CB -0.378 41.627 42.059 -0.091 0.000 0.899 103 L HN 0.244 nan 8.230 nan 0.000 0.433 104 K N 0.097 120.469 120.400 -0.047 0.000 2.097 104 K HA -0.141 4.176 4.320 -0.006 0.000 0.205 104 K C 1.800 178.377 176.600 -0.037 0.000 1.050 104 K CA 1.590 57.855 56.287 -0.037 0.000 0.938 104 K CB -0.155 32.333 32.500 -0.020 0.000 0.718 104 K HN 0.444 nan 8.250 nan 0.000 0.442 105 N N 0.536 119.220 118.700 -0.027 0.000 2.142 105 N HA -0.108 4.628 4.740 -0.006 0.000 0.186 105 N C 1.730 177.205 175.510 -0.059 0.000 1.023 105 N CA 0.676 53.709 53.050 -0.028 0.000 0.852 105 N CB 0.000 38.483 38.487 -0.007 0.000 0.998 105 N HN 0.035 nan 8.380 nan 0.000 0.424 106 L N 0.853 122.022 121.223 -0.089 0.000 2.217 106 L HA -0.058 4.278 4.340 -0.006 0.000 0.211 106 L C 0.349 177.133 176.870 -0.142 0.000 1.107 106 L CA 0.648 55.394 54.840 -0.156 0.000 0.783 106 L CB -0.272 41.639 42.059 -0.247 0.000 0.919 106 L HN 0.201 nan 8.230 nan 0.000 0.442 107 Q N 0.114 119.848 119.800 -0.110 0.000 2.453 107 Q HA -0.199 4.137 4.340 -0.006 0.000 0.294 107 Q C -0.658 175.267 176.000 -0.124 0.000 1.295 107 Q CA 0.405 56.149 55.803 -0.097 0.000 0.853 107 Q CB -1.765 26.927 28.738 -0.078 0.000 1.193 107 Q HN 0.458 nan 8.270 nan 0.000 0.461 108 L N -0.793 120.334 121.223 -0.159 0.000 2.319 108 L HA 0.355 4.691 4.340 -0.006 0.000 0.267 108 L C 1.012 177.782 176.870 -0.166 0.000 1.011 108 L CA -0.919 53.798 54.840 -0.206 0.000 0.818 108 L CB 1.145 43.014 42.059 -0.316 0.000 1.316 108 L HN -0.030 nan 8.230 nan 0.000 0.432 109 D N -0.121 120.183 120.400 -0.159 0.000 2.305 109 D HA 0.033 4.669 4.640 -0.006 0.000 0.206 109 D C -0.583 175.739 176.300 0.036 0.000 0.974 109 D CA 1.179 55.158 54.000 -0.035 0.000 0.871 109 D CB 0.416 41.255 40.800 0.066 0.000 0.947 109 D HN 0.422 nan 8.370 nan 0.000 0.516 110 Y N -1.586 118.663 120.300 -0.086 0.000 2.624 110 Y HA 0.465 5.011 4.550 -0.007 0.000 0.334 110 Y C -0.772 175.077 175.900 -0.085 0.000 1.155 110 Y CA -1.762 56.276 58.100 -0.102 0.000 1.046 110 Y CB 0.848 39.242 38.460 -0.111 0.000 1.316 110 Y HN -0.242 nan 8.280 nan 0.000 0.457 111 V N -1.060 118.888 119.914 0.055 0.000 2.617 111 V HA 0.454 4.571 4.120 -0.006 0.000 0.298 111 V C -0.210 175.935 176.094 0.084 0.000 1.048 111 V CA -0.308 62.036 62.300 0.074 0.000 0.964 111 V CB 1.727 33.619 31.823 0.115 0.000 1.004 111 V HN 0.945 nan 8.190 nan 0.000 0.466 112 D N 1.990 122.314 120.400 -0.126 0.000 2.183 112 D HA 0.141 4.777 4.640 -0.006 0.000 0.203 112 D C 0.094 176.115 176.300 -0.464 0.000 0.969 112 D CA 1.364 55.067 54.000 -0.495 0.000 0.842 112 D CB 0.131 40.147 40.800 -1.306 0.000 0.957 112 D HN 0.476 nan 8.370 nan 0.000 0.484 113 L N -0.404 120.659 121.223 -0.267 0.000 2.493 113 L HA 0.417 4.753 4.340 -0.006 0.000 0.265 113 L C -2.177 174.754 176.870 0.102 0.000 0.954 113 L CA -1.115 53.705 54.840 -0.035 0.000 0.844 113 L CB 1.713 43.844 42.059 0.120 0.000 1.302 113 L HN -0.163 nan 8.230 nan 0.000 0.405 114 Y N 5.893 126.166 120.300 -0.044 0.000 2.361 114 Y HA 0.748 5.295 4.550 -0.006 0.000 0.337 114 Y C -0.710 175.190 175.900 -0.001 0.000 0.965 114 Y CA -1.249 56.834 58.100 -0.028 0.000 1.091 114 Y CB 1.441 39.878 38.460 -0.039 0.000 1.182 114 Y HN 0.607 nan 8.280 nan 0.000 0.450 115 I N 4.019 124.436 120.570 -0.254 0.000 2.689 115 I HA 0.578 4.744 4.170 -0.006 0.000 0.299 115 I C -0.976 174.975 176.117 -0.276 0.000 1.059 115 I CA -1.181 60.006 61.300 -0.189 0.000 1.055 115 I CB 2.393 40.336 38.000 -0.095 0.000 1.243 115 I HN 0.478 nan 8.210 nan 0.000 0.425 116 I N 4.110 124.598 120.570 -0.136 0.000 2.505 116 I HA 0.026 4.192 4.170 -0.006 0.000 0.287 116 I C 1.270 177.439 176.117 0.086 0.000 1.104 116 I CA 0.314 61.594 61.300 -0.034 0.000 1.387 116 I CB 0.285 38.309 38.000 0.039 0.000 1.404 116 I HN 0.784 nan 8.210 nan 0.000 0.528 117 H N 5.972 125.078 119.070 0.061 0.000 2.357 117 H HA 0.044 4.597 4.556 -0.006 0.000 0.301 117 H C -0.191 175.038 175.328 -0.164 0.000 1.082 117 H CA 1.194 57.260 56.048 0.031 0.000 1.342 117 H CB 0.434 30.362 29.762 0.277 0.000 1.389 117 H HN 0.452 nan 8.280 nan 0.000 0.511 118 F N -2.034 118.107 119.950 0.318 0.000 2.645 118 F HA 0.258 4.782 4.527 -0.006 0.000 0.310 118 F C -1.795 174.099 175.800 0.157 0.000 1.102 118 F CA -2.160 55.954 58.000 0.189 0.000 0.952 118 F CB 2.018 41.008 39.000 -0.017 0.000 1.326 118 F HN -0.131 nan 8.300 nan 0.000 0.456 119 P HA 0.027 nan 4.420 nan 0.000 0.249 119 P C -0.065 177.134 177.300 -0.169 0.000 1.229 119 P CA 0.487 63.497 63.100 -0.150 0.000 0.788 119 P CB -0.150 31.066 31.700 -0.808 0.000 1.072 120 T N -1.827 112.521 114.554 -0.345 0.000 2.832 120 T HA 0.671 5.017 4.350 -0.006 0.000 0.313 120 T C 0.341 174.622 174.700 -0.700 0.000 1.035 120 T CA -0.829 60.733 62.100 -0.898 0.000 0.950 120 T CB 0.952 69.111 68.868 -1.182 0.000 0.984 120 T HN 0.077 nan 8.240 nan 0.000 0.486 121 A N 4.822 127.374 122.820 -0.448 0.000 2.462 121 A HA 0.659 4.975 4.320 -0.006 0.000 0.243 121 A C 0.102 177.598 177.584 -0.145 0.000 1.076 121 A CA -0.559 51.190 52.037 -0.479 0.000 0.773 121 A CB 0.108 19.048 19.000 -0.100 0.000 1.010 121 A HN 0.934 nan 8.150 nan 0.000 0.493 122 L N 1.170 122.272 121.223 -0.203 0.000 2.301 122 L HA 0.456 4.792 4.340 -0.006 0.000 0.264 122 L C 0.574 177.421 176.870 -0.037 0.000 1.016 122 L CA -1.011 53.819 54.840 -0.017 0.000 0.821 122 L CB 1.658 43.690 42.059 -0.044 0.000 1.346 122 L HN 0.816 nan 8.230 nan 0.000 0.429 123 K N 2.912 123.324 120.400 0.020 0.000 2.472 123 K HA 0.111 4.427 4.320 -0.006 0.000 0.280 123 K C -2.269 174.303 176.600 -0.046 0.000 1.028 123 K CA -1.093 55.192 56.287 -0.004 0.000 1.045 123 K CB 0.581 33.086 32.500 0.008 0.000 0.902 123 K HN 0.186 nan 8.250 nan 0.000 0.478 124 P HA 0.200 nan 4.420 nan 0.000 0.271 124 P C -0.171 177.101 177.300 -0.046 0.000 1.218 124 P CA -0.116 62.929 63.100 -0.092 0.000 0.780 124 P CB 1.313 32.982 31.700 -0.053 0.000 0.901 125 G N -0.021 108.745 108.800 -0.056 0.000 2.344 125 G HA2 0.065 4.022 3.960 -0.006 0.000 0.282 125 G HA3 0.065 4.022 3.960 -0.006 0.000 0.282 125 G C 0.238 175.158 174.900 0.033 0.000 1.281 125 G CA -0.341 44.761 45.100 0.004 0.000 0.877 125 G HN 0.235 nan 8.290 nan 0.000 0.494 126 V N 0.970 120.918 119.914 0.057 0.000 2.515 126 V HA 0.060 4.177 4.120 -0.006 0.000 0.250 126 V C 1.048 177.202 176.094 0.100 0.000 1.058 126 V CA 1.806 64.157 62.300 0.086 0.000 1.064 126 V CB -0.344 31.521 31.823 0.070 0.000 0.675 126 V HN 0.497 nan 8.190 nan 0.000 0.461 127 E N -0.349 119.897 120.200 0.078 0.000 2.331 127 E HA 0.213 4.560 4.350 -0.006 0.000 0.272 127 E C 1.023 177.705 176.600 0.136 0.000 1.036 127 E CA -0.137 56.317 56.400 0.090 0.000 0.864 127 E CB 1.627 31.366 29.700 0.065 0.000 1.035 127 E HN 0.266 nan 8.360 nan 0.000 0.408 128 I N 1.329 122.000 120.570 0.167 0.000 2.406 128 I HA -0.074 4.092 4.170 -0.006 0.000 0.249 128 I C 0.945 177.281 176.117 0.365 0.000 1.122 128 I CA 0.982 62.442 61.300 0.267 0.000 1.431 128 I CB 0.199 38.289 38.000 0.150 0.000 1.087 128 I HN 0.277 nan 8.210 nan 0.000 0.424 129 I N 2.948 123.645 120.570 0.212 0.000 2.595 129 I HA 0.238 4.404 4.170 -0.006 0.000 0.275 129 I C -2.396 173.780 176.117 0.099 0.000 1.092 129 I CA -1.766 59.633 61.300 0.165 0.000 1.145 129 I CB 1.169 39.222 38.000 0.089 0.000 1.276 129 I HN -0.161 nan 8.210 nan 0.000 0.497 130 P HA 0.126 nan 4.420 nan 0.000 0.268 130 P C -0.236 177.080 177.300 0.026 0.000 1.205 130 P CA 0.236 63.363 63.100 0.045 0.000 0.771 130 P CB 0.982 32.700 31.700 0.031 0.000 0.858 131 T N -1.205 113.352 114.554 0.006 0.000 2.916 131 T HA 0.511 4.858 4.350 -0.006 0.000 0.292 131 T C -0.237 174.443 174.700 -0.034 0.000 1.064 131 T CA -0.858 61.233 62.100 -0.015 0.000 1.011 131 T CB 1.303 70.169 68.868 -0.004 0.000 1.152 131 T HN 0.388 nan 8.240 nan 0.000 0.510 132 D N -0.392 119.980 120.400 -0.048 0.000 2.433 132 D HA 0.135 4.771 4.640 -0.006 0.000 0.255 132 D C 1.144 177.396 176.300 -0.080 0.000 1.226 132 D CA -0.740 53.228 54.000 -0.054 0.000 1.015 132 D CB 0.249 41.028 40.800 -0.035 0.000 1.091 132 D HN 0.771 nan 8.370 nan 0.000 0.527 133 E N -1.364 118.741 120.200 -0.160 0.000 2.284 133 E HA -0.282 4.064 4.350 -0.006 0.000 0.200 133 E C 0.857 177.236 176.600 -0.369 0.000 1.008 133 E CA 1.088 57.309 56.400 -0.298 0.000 0.829 133 E CB -0.011 29.408 29.700 -0.469 0.000 0.744 133 E HN 0.446 nan 8.360 nan 0.000 0.491 134 H N -1.965 117.084 119.070 -0.035 0.000 2.586 134 H HA 0.197 4.749 4.556 -0.006 0.000 0.273 134 H C 1.265 176.573 175.328 -0.032 0.000 0.997 134 H CA 0.759 56.787 56.048 -0.033 0.000 1.177 134 H CB 1.382 31.120 29.762 -0.039 0.000 1.471 134 H HN 0.353 nan 8.280 nan 0.000 0.538 135 G N 1.569 110.388 108.800 0.031 0.000 2.141 135 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.231 135 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.231 135 G C 0.285 175.193 174.900 0.014 0.000 0.984 135 G CA 0.258 45.367 45.100 0.015 0.000 0.660 135 G HN 0.314 nan 8.290 nan 0.000 0.525 136 K N 1.221 121.627 120.400 0.010 0.000 2.172 136 K HA 0.772 5.088 4.320 -0.006 0.000 0.276 136 K C 0.816 177.382 176.600 -0.057 0.000 1.013 136 K CA 0.258 56.531 56.287 -0.024 0.000 0.913 136 K CB 0.926 33.390 32.500 -0.059 0.000 1.055 136 K HN 0.947 nan 8.250 nan 0.000 0.461 137 A N 4.927 127.733 122.820 -0.023 0.000 2.531 137 A HA 0.211 4.527 4.320 -0.006 0.000 0.236 137 A C -0.068 177.379 177.584 -0.230 0.000 1.062 137 A CA -0.021 52.014 52.037 -0.003 0.000 0.760 137 A CB -0.453 18.691 19.000 0.241 0.000 0.995 137 A HN 0.757 nan 8.150 nan 0.000 0.501 138 I N 3.287 123.782 120.570 -0.125 0.000 2.312 138 I HA 0.229 4.396 4.170 -0.006 0.000 0.291 138 I C -0.548 175.581 176.117 0.020 0.000 1.031 138 I CA -0.385 60.812 61.300 -0.172 0.000 1.293 138 I CB 0.246 38.201 38.000 -0.075 0.000 1.403 138 I HN 0.419 nan 8.210 nan 0.000 0.484 139 F N 3.929 123.882 119.950 0.005 0.000 2.403 139 F HA 0.370 4.894 4.527 -0.006 0.000 0.320 139 F C 0.525 176.309 175.800 -0.026 0.000 1.176 139 F CA -0.707 57.296 58.000 0.006 0.000 1.206 139 F CB 0.233 39.175 39.000 -0.097 0.000 1.235 139 F HN 0.403 nan 8.300 nan 0.000 0.565 140 D N -1.300 119.223 120.400 0.206 0.000 2.490 140 D HA 0.393 5.029 4.640 -0.006 0.000 0.232 140 D C -1.302 175.030 176.300 0.053 0.000 1.053 140 D CA -0.418 53.635 54.000 0.088 0.000 0.914 140 D CB 1.945 42.777 40.800 0.053 0.000 1.431 140 D HN 0.373 nan 8.370 nan 0.000 0.483 141 T N 1.145 115.716 114.554 0.029 0.000 2.874 141 T HA 0.533 4.879 4.350 -0.006 0.000 0.321 141 T C -0.704 174.025 174.700 0.048 0.000 1.075 141 T CA -0.471 61.638 62.100 0.015 0.000 0.966 141 T CB 0.449 69.311 68.868 -0.010 0.000 1.001 141 T HN 0.141 nan 8.240 nan 0.000 0.476 142 V N 2.643 122.605 119.914 0.080 0.000 2.760 142 V HA 0.357 4.473 4.120 -0.006 0.000 0.309 142 V C -0.371 175.786 176.094 0.105 0.000 1.077 142 V CA -1.195 61.166 62.300 0.101 0.000 0.910 142 V CB 2.275 34.192 31.823 0.156 0.000 1.008 142 V HN 0.728 nan 8.190 nan 0.000 0.424 143 D N 2.569 123.020 120.400 0.086 0.000 2.401 143 D HA 0.141 4.777 4.640 -0.006 0.000 0.254 143 D C 0.888 177.250 176.300 0.104 0.000 1.192 143 D CA 0.234 54.281 54.000 0.078 0.000 0.885 143 D CB 1.135 41.974 40.800 0.065 0.000 1.147 143 D HN 0.452 nan 8.370 nan 0.000 0.478 144 I N 3.106 123.735 120.570 0.098 0.000 2.361 144 I HA -0.295 3.872 4.170 -0.006 0.000 0.251 144 I C 2.189 178.412 176.117 0.176 0.000 1.133 144 I CA 0.869 62.247 61.300 0.129 0.000 1.413 144 I CB 0.158 38.210 38.000 0.087 0.000 1.073 144 I HN 0.567 nan 8.210 nan 0.000 0.424 145 C N -0.061 119.327 119.300 0.146 0.000 2.435 145 C HA -0.060 4.396 4.460 -0.006 0.000 0.279 145 C C 3.020 178.126 174.990 0.194 0.000 1.321 145 C CA 0.762 59.891 59.018 0.186 0.000 1.752 145 C CB -1.358 26.454 27.740 0.120 0.000 1.959 145 C HN 0.609 nan 8.230 nan 0.000 0.500 146 A N 0.278 123.180 122.820 0.137 0.000 1.929 146 A HA -0.120 4.196 4.320 -0.006 0.000 0.216 146 A C 2.192 179.842 177.584 0.111 0.000 1.176 146 A CA 2.266 54.370 52.037 0.111 0.000 0.628 146 A CB -0.993 18.059 19.000 0.087 0.000 0.816 146 A HN 0.530 nan 8.150 nan 0.000 0.444 147 T N -1.217 113.408 114.554 0.120 0.000 2.720 147 T HA -0.200 4.147 4.350 -0.006 0.000 0.268 147 T C 1.635 176.403 174.700 0.113 0.000 1.037 147 T CA 1.193 63.343 62.100 0.083 0.000 1.144 147 T CB -0.368 68.499 68.868 -0.001 0.000 0.864 147 T HN 0.682 nan 8.240 nan 0.000 0.444 148 W N 2.062 123.373 121.300 0.019 0.000 2.358 148 W HA -0.170 4.487 4.660 -0.006 0.000 0.303 148 W C 2.305 178.855 176.519 0.052 0.000 1.208 148 W CA 1.671 59.035 57.345 0.031 0.000 1.274 148 W CB -0.157 29.330 29.460 0.045 0.000 1.138 148 W HN 0.219 nan 8.180 nan 0.000 0.515 149 E N 1.080 121.315 120.200 0.059 0.000 2.118 149 E HA -0.177 4.169 4.350 -0.006 0.000 0.195 149 E C 2.052 178.594 176.600 -0.097 0.000 0.992 149 E CA 2.106 58.485 56.400 -0.036 0.000 0.804 149 E CB -0.788 28.939 29.700 0.046 0.000 0.741 149 E HN 0.177 nan 8.360 nan 0.000 0.458 150 A N 0.335 123.120 122.820 -0.058 0.000 2.015 150 A HA -0.106 4.210 4.320 -0.006 0.000 0.219 150 A C 2.164 179.682 177.584 -0.109 0.000 1.163 150 A CA 1.566 53.574 52.037 -0.049 0.000 0.646 150 A CB -0.410 18.593 19.000 0.005 0.000 0.806 150 A HN 0.249 nan 8.150 nan 0.000 0.448 151 M N -0.380 119.079 119.600 -0.234 0.000 2.175 151 M HA -0.120 4.356 4.480 -0.006 0.000 0.264 151 M C 1.843 177.918 176.300 -0.374 0.000 1.063 151 M CA 1.373 56.477 55.300 -0.327 0.000 1.119 151 M CB -1.359 30.863 32.600 -0.629 0.000 1.377 151 M HN 0.531 nan 8.290 nan 0.000 0.415 152 E N 0.416 120.349 120.200 -0.445 0.000 2.077 152 E HA -0.189 4.158 4.350 -0.006 0.000 0.193 152 E C 2.017 178.606 176.600 -0.018 0.000 0.989 152 E CA 1.116 57.425 56.400 -0.151 0.000 0.800 152 E CB -0.086 29.575 29.700 -0.065 0.000 0.746 152 E HN 0.516 nan 8.360 nan 0.000 0.452 153 K N 0.185 120.553 120.400 -0.053 0.000 2.097 153 K HA -0.126 4.191 4.320 -0.006 0.000 0.206 153 K C 2.271 178.849 176.600 -0.037 0.000 1.049 153 K CA 1.195 57.471 56.287 -0.019 0.000 0.933 153 K CB -0.183 32.305 32.500 -0.020 0.000 0.717 153 K HN 0.193 nan 8.250 nan 0.000 0.442 154 C N 1.231 120.489 119.300 -0.069 0.000 2.429 154 C HA -0.098 4.358 4.460 -0.006 0.000 0.277 154 C C 2.625 177.556 174.990 -0.099 0.000 1.262 154 C CA 0.621 59.590 59.018 -0.082 0.000 1.733 154 C CB -0.521 27.168 27.740 -0.084 0.000 2.010 154 C HN 0.498 nan 8.230 nan 0.000 0.483 155 K N 0.932 121.252 120.400 -0.134 0.000 2.026 155 K HA -0.174 4.142 4.320 -0.006 0.000 0.208 155 K C 1.556 178.088 176.600 -0.113 0.000 1.048 155 K CA 1.846 58.019 56.287 -0.191 0.000 0.929 155 K CB -0.273 31.982 32.500 -0.408 0.000 0.713 155 K HN 0.367 nan 8.250 nan 0.000 0.439 156 D N 0.368 120.758 120.400 -0.017 0.000 2.182 156 D HA -0.150 4.486 4.640 -0.006 0.000 0.201 156 D C 1.573 177.872 176.300 -0.001 0.000 0.986 156 D CA 1.316 55.340 54.000 0.040 0.000 0.847 156 D CB -0.076 40.783 40.800 0.097 0.000 0.942 156 D HN 0.397 nan 8.370 nan 0.000 0.467 157 A N -0.293 122.514 122.820 -0.023 0.000 2.206 157 A HA 0.300 4.617 4.320 -0.006 0.000 0.211 157 A C 1.875 179.436 177.584 -0.040 0.000 1.158 157 A CA 1.370 53.390 52.037 -0.028 0.000 0.761 157 A CB -0.214 18.767 19.000 -0.032 0.000 0.801 157 A HN 0.282 nan 8.150 nan 0.000 0.473 158 G N -1.364 107.401 108.800 -0.059 0.000 2.176 158 G HA2 -0.269 3.687 3.960 -0.006 0.000 0.253 158 G HA3 -0.269 3.687 3.960 -0.006 0.000 0.253 158 G C 0.783 175.645 174.900 -0.063 0.000 0.979 158 G CA 0.503 45.557 45.100 -0.076 0.000 0.641 158 G HN 0.457 nan 8.290 nan 0.000 0.530 159 L N -0.127 121.060 121.223 -0.061 0.000 2.341 159 L HA 0.482 4.818 4.340 -0.006 0.000 0.214 159 L C 1.568 178.404 176.870 -0.056 0.000 1.115 159 L CA 1.101 55.911 54.840 -0.050 0.000 0.820 159 L CB -0.005 41.995 42.059 -0.099 0.000 0.944 159 L HN 0.537 nan 8.230 nan 0.000 0.452 160 A N -0.705 122.061 122.820 -0.090 0.000 2.335 160 A HA 0.403 4.719 4.320 -0.006 0.000 0.304 160 A C 0.528 178.024 177.584 -0.147 0.000 1.118 160 A CA -0.650 51.335 52.037 -0.087 0.000 0.757 160 A CB 1.128 20.087 19.000 -0.068 0.000 1.188 160 A HN -0.137 nan 8.150 nan 0.000 0.460 161 K N 0.769 121.044 120.400 -0.209 0.000 2.097 161 K HA 0.050 4.366 4.320 -0.006 0.000 0.205 161 K C 0.300 176.725 176.600 -0.292 0.000 1.050 161 K CA 1.219 57.274 56.287 -0.387 0.000 0.938 161 K CB -0.028 32.053 32.500 -0.698 0.000 0.718 161 K HN 0.616 nan 8.250 nan 0.000 0.442 162 S N -0.037 115.551 115.700 -0.187 0.000 2.595 162 S HA 0.625 5.091 4.470 -0.006 0.000 0.281 162 S C -0.277 174.314 174.600 -0.015 0.000 1.117 162 S CA -0.952 57.212 58.200 -0.060 0.000 0.873 162 S CB 2.161 65.391 63.200 0.051 0.000 1.108 162 S HN 0.243 nan 8.310 nan 0.000 0.477 163 I N -1.320 119.266 120.570 0.027 0.000 2.828 163 I HA 1.036 5.202 4.170 -0.006 0.000 0.302 163 I C 0.036 176.312 176.117 0.264 0.000 1.101 163 I CA -0.795 60.553 61.300 0.080 0.000 1.031 163 I CB 1.974 39.900 38.000 -0.123 0.000 1.231 163 I HN 0.775 nan 8.210 nan 0.000 0.427 164 G N 2.744 111.704 108.800 0.268 0.000 2.731 164 G HA2 0.707 4.664 3.960 -0.006 0.000 0.309 164 G HA3 0.707 4.664 3.960 -0.006 0.000 0.309 164 G C -1.202 173.726 174.900 0.045 0.000 1.273 164 G CA -0.129 45.082 45.100 0.185 0.000 0.798 164 G HN 1.207 nan 8.290 nan 0.000 0.509 165 V N -3.144 116.657 119.914 -0.188 0.000 3.160 165 V HA 0.960 5.076 4.120 -0.006 0.000 0.310 165 V C -0.528 175.414 176.094 -0.253 0.000 1.181 165 V CA -0.493 61.545 62.300 -0.438 0.000 1.047 165 V CB 1.431 32.520 31.823 -1.223 0.000 1.068 165 V HN 1.448 nan 8.190 nan 0.000 0.441 166 S N 0.472 116.070 115.700 -0.170 0.000 2.536 166 S HA 0.575 5.041 4.470 -0.006 0.000 0.271 166 S C -0.214 174.491 174.600 0.175 0.000 1.134 166 S CA 0.083 58.294 58.200 0.019 0.000 0.897 166 S CB 0.891 64.077 63.200 -0.024 0.000 1.094 166 S HN 1.413 nan 8.310 nan 0.000 0.473 167 N N 0.831 119.665 118.700 0.223 0.000 2.747 167 N HA -0.161 4.575 4.740 -0.006 0.000 0.249 167 N C -1.274 174.428 175.510 0.320 0.000 1.107 167 N CA 0.750 53.976 53.050 0.292 0.000 0.707 167 N CB -1.326 37.236 38.487 0.125 0.000 1.054 167 N HN 0.343 nan 8.380 nan 0.000 0.555 168 F N 1.307 121.268 119.950 0.018 0.000 2.399 168 F HA 0.377 4.901 4.527 -0.006 0.000 0.334 168 F C 1.207 176.999 175.800 -0.013 0.000 1.097 168 F CA -1.413 56.568 58.000 -0.030 0.000 1.076 168 F CB 0.717 39.692 39.000 -0.042 0.000 1.162 168 F HN 0.088 nan 8.300 nan 0.000 0.495 169 N N 1.580 120.295 118.700 0.026 0.000 2.448 169 N HA 0.239 4.975 4.740 -0.006 0.000 0.274 169 N C 0.965 176.414 175.510 -0.101 0.000 1.239 169 N CA -0.624 52.407 53.050 -0.032 0.000 0.982 169 N CB 0.416 38.832 38.487 -0.118 0.000 1.199 169 N HN 0.587 nan 8.380 nan 0.000 0.576 170 R N -0.363 119.971 120.500 -0.277 0.000 2.096 170 R HA -0.111 4.225 4.340 -0.006 0.000 0.235 170 R C 2.006 178.036 176.300 -0.450 0.000 1.127 170 R CA 1.288 57.046 56.100 -0.570 0.000 0.968 170 R CB -0.157 29.570 30.300 -0.957 0.000 0.861 170 R HN 0.740 nan 8.270 nan 0.000 0.440 171 R N 0.433 120.729 120.500 -0.340 0.000 2.081 171 R HA -0.163 4.173 4.340 -0.006 0.000 0.235 171 R C 2.201 178.410 176.300 -0.152 0.000 1.131 171 R CA 2.047 58.008 56.100 -0.233 0.000 0.960 171 R CB -0.067 30.105 30.300 -0.213 0.000 0.856 171 R HN 0.393 nan 8.270 nan 0.000 0.436 172 Q N 0.093 119.804 119.800 -0.149 0.000 2.083 172 Q HA -0.094 4.242 4.340 -0.006 0.000 0.198 172 Q C 2.264 178.317 176.000 0.089 0.000 0.969 172 Q CA 1.415 57.150 55.803 -0.114 0.000 0.838 172 Q CB -0.032 28.486 28.738 -0.367 0.000 0.900 172 Q HN 0.367 nan 8.270 nan 0.000 0.436 173 L N 0.814 122.121 121.223 0.140 0.000 2.083 173 L HA -0.207 4.130 4.340 -0.006 0.000 0.209 173 L C 2.343 179.266 176.870 0.088 0.000 1.083 173 L CA 0.884 55.814 54.840 0.151 0.000 0.752 173 L CB -0.405 41.804 42.059 0.250 0.000 0.899 173 L HN 0.220 nan 8.230 nan 0.000 0.433 174 E N -0.103 120.134 120.200 0.062 0.000 2.077 174 E HA -0.226 4.120 4.350 -0.006 0.000 0.193 174 E C 2.251 178.858 176.600 0.011 0.000 0.989 174 E CA 1.301 57.737 56.400 0.060 0.000 0.800 174 E CB -0.244 29.464 29.700 0.013 0.000 0.746 174 E HN 0.529 nan 8.360 nan 0.000 0.452 175 M N 0.138 119.731 119.600 -0.012 0.000 2.082 175 M HA -0.209 4.268 4.480 -0.006 0.000 0.258 175 M C 2.391 178.676 176.300 -0.025 0.000 1.069 175 M CA 1.568 56.858 55.300 -0.016 0.000 1.102 175 M CB -0.383 32.205 32.600 -0.021 0.000 1.336 175 M HN 0.075 nan 8.290 nan 0.000 0.404 176 I N -0.197 120.335 120.570 -0.064 0.000 2.286 176 I HA -0.251 3.916 4.170 -0.006 0.000 0.245 176 I C 2.220 178.250 176.117 -0.144 0.000 1.104 176 I CA 1.011 62.200 61.300 -0.185 0.000 1.397 176 I CB -0.345 37.373 38.000 -0.470 0.000 1.072 176 I HN 0.287 nan 8.210 nan 0.000 0.417 177 L N 0.725 121.893 121.223 -0.092 0.000 2.083 177 L HA -0.199 4.137 4.340 -0.006 0.000 0.209 177 L C 1.523 178.385 176.870 -0.014 0.000 1.083 177 L CA 1.216 56.029 54.840 -0.045 0.000 0.752 177 L CB -0.542 41.516 42.059 -0.002 0.000 0.899 177 L HN 0.333 nan 8.230 nan 0.000 0.433 178 N N -0.151 118.547 118.700 -0.004 0.000 2.322 178 N HA 0.001 4.737 4.740 -0.006 0.000 0.194 178 N C 0.317 175.833 175.510 0.010 0.000 1.126 178 N CA 0.241 53.295 53.050 0.006 0.000 0.845 178 N CB 0.083 38.576 38.487 0.009 0.000 0.976 178 N HN 0.237 nan 8.380 nan 0.000 0.475 179 K N 2.337 122.744 120.400 0.012 0.000 2.416 179 K HA 0.118 4.434 4.320 -0.006 0.000 0.283 179 K C -2.399 174.223 176.600 0.037 0.000 1.037 179 K CA -1.329 54.979 56.287 0.035 0.000 0.995 179 K CB 0.544 33.083 32.500 0.066 0.000 0.938 179 K HN -0.100 nan 8.250 nan 0.000 0.475 180 P HA 0.043 nan 4.420 nan 0.000 0.267 180 P C 0.248 177.568 177.300 0.033 0.000 1.205 180 P CA 0.420 63.536 63.100 0.026 0.000 0.765 180 P CB 0.790 32.504 31.700 0.022 0.000 0.828 181 G N 1.545 110.358 108.800 0.023 0.000 2.176 181 G HA2 -0.258 3.698 3.960 -0.006 0.000 0.253 181 G HA3 -0.258 3.698 3.960 -0.006 0.000 0.253 181 G C -0.067 174.847 174.900 0.023 0.000 0.979 181 G CA -0.194 44.917 45.100 0.017 0.000 0.641 181 G HN 0.622 nan 8.290 nan 0.000 0.530 182 L N 0.738 121.987 121.223 0.044 0.000 2.578 182 L HA 0.459 4.795 4.340 -0.006 0.000 0.279 182 L C 1.475 178.357 176.870 0.020 0.000 1.227 182 L CA 1.812 56.702 54.840 0.083 0.000 0.900 182 L CB 0.706 42.811 42.059 0.077 0.000 1.144 182 L HN 0.284 nan 8.230 nan 0.000 0.496 183 K N 3.228 123.621 120.400 -0.011 0.000 2.287 183 K HA 0.115 4.432 4.320 -0.006 0.000 0.199 183 K C -0.674 175.709 176.600 -0.362 0.000 1.061 183 K CA 0.191 56.315 56.287 -0.272 0.000 0.976 183 K CB 0.302 32.511 32.500 -0.484 0.000 0.898 183 K HN 0.568 nan 8.250 nan 0.000 0.492 184 Y N 1.647 122.071 120.300 0.206 0.000 2.338 184 Y HA 0.351 4.898 4.550 -0.005 0.000 0.333 184 Y C -0.721 175.406 175.900 0.379 0.000 0.968 184 Y CA -1.203 57.037 58.100 0.233 0.000 1.123 184 Y CB 1.600 40.167 38.460 0.179 0.000 1.165 184 Y HN -0.232 nan 8.280 nan 0.000 0.452 185 K N 4.401 125.011 120.400 0.350 0.000 2.295 185 K HA 0.278 4.595 4.320 -0.006 0.000 0.270 185 K C -2.573 174.162 176.600 0.225 0.000 1.011 185 K CA -1.683 54.715 56.287 0.185 0.000 0.953 185 K CB 0.276 32.823 32.500 0.079 0.000 0.956 185 K HN 0.294 nan 8.250 nan 0.000 0.477 186 P HA -0.091 nan 4.420 nan 0.000 0.267 186 P C 0.742 178.062 177.300 0.033 0.000 1.209 186 P CA -0.068 63.018 63.100 -0.022 0.000 0.763 186 P CB 0.525 31.984 31.700 -0.402 0.000 0.816 187 V N 1.530 121.502 119.914 0.095 0.000 3.041 187 V HA 0.002 4.118 4.120 -0.006 0.000 0.260 187 V C 0.724 176.826 176.094 0.015 0.000 1.105 187 V CA 0.951 63.282 62.300 0.053 0.000 1.125 187 V CB -1.159 30.710 31.823 0.076 0.000 0.730 187 V HN 0.691 nan 8.190 nan 0.000 0.479 188 C N -0.842 118.461 119.300 0.005 0.000 3.288 188 C HA 0.790 5.246 4.460 -0.006 0.000 0.318 188 C C -0.944 174.023 174.990 -0.039 0.000 1.356 188 C CA -0.763 58.251 59.018 -0.007 0.000 1.359 188 C CB 1.093 28.845 27.740 0.020 0.000 1.688 188 C HN 0.386 nan 8.230 nan 0.000 0.467 189 N N 1.229 119.920 118.700 -0.016 0.000 2.504 189 N HA 0.312 5.048 4.740 -0.006 0.000 0.280 189 N C -1.214 174.317 175.510 0.035 0.000 1.052 189 N CA 0.077 53.120 53.050 -0.012 0.000 0.887 189 N CB 1.626 40.128 38.487 0.024 0.000 1.323 189 N HN 0.925 nan 8.380 nan 0.000 0.509 190 Q N 3.262 123.096 119.800 0.057 0.000 2.314 190 Q HA 0.494 4.830 4.340 -0.006 0.000 0.257 190 Q C -0.764 175.347 176.000 0.184 0.000 0.975 190 Q CA -0.527 55.352 55.803 0.127 0.000 0.933 190 Q CB 0.570 29.398 28.738 0.149 0.000 1.195 190 Q HN 0.483 nan 8.270 nan 0.000 0.426 191 V N 0.429 120.379 119.914 0.060 0.000 3.078 191 V HA 0.510 4.627 4.120 -0.006 0.000 0.311 191 V C -0.527 175.103 176.094 -0.774 0.000 1.138 191 V CA -1.248 60.956 62.300 -0.160 0.000 1.007 191 V CB 1.748 33.540 31.823 -0.052 0.000 1.045 191 V HN 0.860 nan 8.190 nan 0.000 0.432 192 E N 0.477 119.959 120.200 -1.197 0.000 2.452 192 E HA 0.348 4.694 4.350 -0.006 0.000 0.261 192 E C -0.919 175.391 176.600 -0.484 0.000 0.987 192 E CA 0.144 55.921 56.400 -1.039 0.000 0.926 192 E CB 0.689 30.061 29.700 -0.547 0.000 0.934 192 E HN 0.976 nan 8.360 nan 0.000 0.452 193 C N 6.471 125.579 119.300 -0.320 0.000 3.046 193 C HA 0.523 4.980 4.460 -0.006 0.000 0.388 193 C C -1.517 173.385 174.990 -0.146 0.000 1.041 193 C CA -0.310 58.537 59.018 -0.285 0.000 1.241 193 C CB 0.643 28.288 27.740 -0.158 0.000 1.638 193 C HN 1.001 nan 8.230 nan 0.000 0.539 194 H N 2.042 121.154 119.070 0.072 0.000 2.876 194 H HA 0.300 4.852 4.556 -0.006 0.000 0.284 194 H C -2.927 172.432 175.328 0.051 0.000 1.445 194 H CA -0.942 55.150 56.048 0.073 0.000 1.141 194 H CB 0.424 30.225 29.762 0.066 0.000 1.816 194 H HN 0.119 nan 8.280 nan 0.000 0.511 195 P HA -0.091 nan 4.420 nan 0.000 0.220 195 P C 0.716 178.095 177.300 0.131 0.000 1.148 195 P CA 1.422 64.473 63.100 -0.082 0.000 0.803 195 P CB -0.113 31.370 31.700 -0.362 0.000 0.782 196 Y N -1.849 118.692 120.300 0.403 0.000 2.544 196 Y HA 0.239 4.786 4.550 -0.006 0.000 0.286 196 Y C 1.225 177.237 175.900 0.186 0.000 1.141 196 Y CA -0.106 58.171 58.100 0.294 0.000 1.299 196 Y CB -0.393 38.241 38.460 0.291 0.000 1.030 196 Y HN -0.122 nan 8.280 nan 0.000 0.543 197 L N 1.460 122.739 121.223 0.094 0.000 2.472 197 L HA 0.307 4.643 4.340 -0.006 0.000 0.256 197 L C 0.465 177.221 176.870 -0.191 0.000 1.560 197 L CA -0.236 54.518 54.840 -0.143 0.000 0.805 197 L CB -0.086 41.784 42.059 -0.315 0.000 1.017 197 L HN 0.064 nan 8.230 nan 0.000 0.519 198 N N -0.116 118.563 118.700 -0.036 0.000 2.515 198 N HA -0.088 4.648 4.740 -0.006 0.000 0.185 198 N C 0.326 175.816 175.510 -0.033 0.000 1.109 198 N CA 0.575 53.636 53.050 0.019 0.000 0.903 198 N CB -0.034 38.546 38.487 0.156 0.000 0.969 198 N HN 0.503 nan 8.380 nan 0.000 0.450 199 Q N -2.023 117.739 119.800 -0.063 0.000 2.489 199 Q HA -0.154 4.182 4.340 -0.006 0.000 0.259 199 Q C 1.095 177.052 176.000 -0.072 0.000 0.934 199 Q CA 0.912 56.675 55.803 -0.067 0.000 1.131 199 Q CB -2.241 26.454 28.738 -0.072 0.000 1.472 199 Q HN 0.660 nan 8.270 nan 0.000 0.560 200 G N 0.802 109.560 108.800 -0.071 0.000 2.469 200 G HA2 -0.288 3.668 3.960 -0.006 0.000 0.219 200 G HA3 -0.288 3.668 3.960 -0.006 0.000 0.219 200 G C 1.456 176.270 174.900 -0.143 0.000 1.150 200 G CA 1.186 46.235 45.100 -0.086 0.000 0.763 200 G HN 0.399 nan 8.290 nan 0.000 0.561 201 K N -0.672 119.575 120.400 -0.255 0.000 2.062 201 K HA 0.092 4.409 4.320 -0.006 0.000 0.205 201 K C 2.354 178.705 176.600 -0.415 0.000 1.051 201 K CA 0.728 56.695 56.287 -0.534 0.000 0.941 201 K CB -0.267 31.552 32.500 -1.135 0.000 0.719 201 K HN 0.248 nan 8.250 nan 0.000 0.440 202 L N 1.436 122.557 121.223 -0.170 0.000 2.093 202 L HA -0.116 4.221 4.340 -0.006 0.000 0.208 202 L C 2.035 178.987 176.870 0.136 0.000 1.085 202 L CA 1.211 56.143 54.840 0.154 0.000 0.755 202 L CB -0.442 41.727 42.059 0.184 0.000 0.904 202 L HN 0.091 nan 8.230 nan 0.000 0.435 203 L N -0.137 121.101 121.223 0.024 0.000 2.012 203 L HA -0.239 4.097 4.340 -0.006 0.000 0.210 203 L C 2.499 179.374 176.870 0.009 0.000 1.073 203 L CA 2.260 57.102 54.840 0.004 0.000 0.748 203 L CB -0.863 41.170 42.059 -0.044 0.000 0.891 203 L HN 0.536 nan 8.230 nan 0.000 0.431 204 E N -1.356 118.842 120.200 -0.004 0.000 2.110 204 E HA -0.297 4.050 4.350 -0.006 0.000 0.193 204 E C 2.170 178.798 176.600 0.047 0.000 0.988 204 E CA 1.490 57.890 56.400 -0.001 0.000 0.804 204 E CB -0.367 29.320 29.700 -0.020 0.000 0.745 204 E HN 0.549 nan 8.360 nan 0.000 0.458 205 F N 0.982 120.938 119.950 0.011 0.000 2.075 205 F HA -0.222 4.301 4.527 -0.006 0.000 0.297 205 F C 2.321 178.141 175.800 0.033 0.000 1.113 205 F CA 1.604 59.644 58.000 0.066 0.000 1.218 205 F CB -0.658 38.454 39.000 0.187 0.000 0.984 205 F HN 0.138 nan 8.300 nan 0.000 0.472 206 C N 1.162 120.475 119.300 0.021 0.000 2.413 206 C HA -0.193 4.263 4.460 -0.006 0.000 0.276 206 C C 2.714 177.607 174.990 -0.163 0.000 1.236 206 C CA 1.445 60.407 59.018 -0.093 0.000 1.735 206 C CB -1.212 26.549 27.740 0.034 0.000 2.031 206 C HN 0.462 nan 8.230 nan 0.000 0.474 207 K N 1.336 121.672 120.400 -0.106 0.000 2.097 207 K HA -0.151 4.166 4.320 -0.006 0.000 0.206 207 K C 2.216 178.732 176.600 -0.139 0.000 1.049 207 K CA 1.823 58.048 56.287 -0.102 0.000 0.933 207 K CB -0.292 32.166 32.500 -0.071 0.000 0.717 207 K HN 0.671 nan 8.250 nan 0.000 0.442 208 S N 0.747 116.335 115.700 -0.188 0.000 2.447 208 S HA -0.063 4.404 4.470 -0.006 0.000 0.233 208 S C 1.520 175.975 174.600 -0.242 0.000 1.006 208 S CA 0.913 58.997 58.200 -0.194 0.000 0.957 208 S CB 0.072 63.158 63.200 -0.189 0.000 0.773 208 S HN 0.085 nan 8.310 nan 0.000 0.507 209 K N 0.461 120.660 120.400 -0.334 0.000 2.358 209 K HA 0.318 4.634 4.320 -0.006 0.000 0.200 209 K C 1.257 177.751 176.600 -0.176 0.000 1.030 209 K CA 0.559 56.671 56.287 -0.293 0.000 1.097 209 K CB 0.067 32.303 32.500 -0.440 0.000 0.862 209 K HN 0.551 nan 8.250 nan 0.000 0.534 210 G N 2.121 110.834 108.800 -0.146 0.000 2.147 210 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.244 210 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.244 210 G C 0.065 174.915 174.900 -0.084 0.000 1.005 210 G CA 0.006 45.047 45.100 -0.098 0.000 0.713 210 G HN 0.282 nan 8.290 nan 0.000 0.515 211 I N 0.740 121.252 120.570 -0.096 0.000 2.353 211 I HA 0.349 4.515 4.170 -0.006 0.000 0.293 211 I C 0.869 176.957 176.117 -0.048 0.000 0.992 211 I CA -1.029 60.233 61.300 -0.064 0.000 1.268 211 I CB 1.679 39.642 38.000 -0.063 0.000 1.387 211 I HN -0.123 nan 8.210 nan 0.000 0.478 212 V N 7.320 127.213 119.914 -0.035 0.000 2.555 212 V HA 0.101 4.218 4.120 -0.006 0.000 0.286 212 V C 0.185 176.273 176.094 -0.010 0.000 1.044 212 V CA -0.350 61.934 62.300 -0.027 0.000 1.026 212 V CB 1.383 33.188 31.823 -0.030 0.000 0.981 212 V HN 0.474 nan 8.190 nan 0.000 0.480 213 L N 6.579 127.797 121.223 -0.008 0.000 2.281 213 L HA 0.453 4.790 4.340 -0.006 0.000 0.285 213 L C -0.484 176.393 176.870 0.011 0.000 1.074 213 L CA -0.105 54.738 54.840 0.004 0.000 0.817 213 L CB 1.124 43.179 42.059 -0.005 0.000 1.168 213 L HN 0.452 nan 8.230 nan 0.000 0.434 214 V N 5.432 125.367 119.914 0.035 0.000 2.370 214 V HA 0.536 4.652 4.120 -0.006 0.000 0.283 214 V C 0.417 176.549 176.094 0.064 0.000 1.023 214 V CA -0.569 61.772 62.300 0.068 0.000 0.857 214 V CB 1.243 33.136 31.823 0.117 0.000 0.985 214 V HN 0.870 nan 8.190 nan 0.000 0.443 215 A N 5.705 128.555 122.820 0.049 0.000 2.289 215 A HA 0.761 5.077 4.320 -0.006 0.000 0.298 215 A C -0.664 176.986 177.584 0.109 0.000 1.208 215 A CA -0.375 51.672 52.037 0.017 0.000 0.845 215 A CB 0.250 19.251 19.000 0.003 0.000 1.125 215 A HN 0.965 nan 8.150 nan 0.000 0.517 216 Y N 0.293 120.632 120.300 0.065 0.000 2.567 216 Y HA 0.600 5.146 4.550 -0.006 0.000 0.333 216 Y C 0.574 176.538 175.900 0.106 0.000 1.106 216 Y CA -1.226 56.915 58.100 0.068 0.000 1.157 216 Y CB 0.803 39.306 38.460 0.073 0.000 1.277 216 Y HN 0.790 nan 8.280 nan 0.000 0.490 217 S N -0.525 115.414 115.700 0.398 0.000 3.581 217 S HA -0.263 4.203 4.470 -0.006 0.000 0.354 217 S C 1.008 175.728 174.600 0.200 0.000 1.059 217 S CA 0.703 59.055 58.200 0.253 0.000 1.060 217 S CB -1.728 61.704 63.200 0.387 0.000 0.908 217 S HN 1.199 nan 8.310 nan 0.000 0.475 218 A N -0.173 122.730 122.820 0.138 0.000 2.121 218 A HA 0.208 4.524 4.320 -0.006 0.000 0.218 218 A C 1.499 179.112 177.584 0.049 0.000 1.154 218 A CA 1.087 53.198 52.037 0.123 0.000 0.679 218 A CB -0.179 18.874 19.000 0.089 0.000 0.795 218 A HN 0.647 nan 8.150 nan 0.000 0.458 219 L N -1.726 119.476 121.223 -0.035 0.000 2.769 219 L HA 0.324 4.660 4.340 -0.006 0.000 0.240 219 L C 1.418 178.164 176.870 -0.208 0.000 1.163 219 L CA 0.455 55.231 54.840 -0.106 0.000 0.962 219 L CB 0.157 42.150 42.059 -0.111 0.000 1.258 219 L HN 0.499 nan 8.230 nan 0.000 0.513 220 G N 0.258 108.885 108.800 -0.289 0.000 2.176 220 G HA2 -0.297 3.660 3.960 -0.006 0.000 0.232 220 G HA3 -0.297 3.660 3.960 -0.006 0.000 0.232 220 G C 0.271 174.625 174.900 -0.911 0.000 0.986 220 G CA 0.523 45.241 45.100 -0.637 0.000 0.643 220 G HN 0.737 nan 8.290 nan 0.000 0.522 221 S N -2.405 112.989 115.700 -0.510 0.000 3.922 221 S HA -0.224 4.243 4.470 -0.006 0.000 0.641 221 S C 0.386 174.756 174.600 -0.383 0.000 1.746 221 S CA 1.389 59.365 58.200 -0.373 0.000 1.907 221 S CB -1.132 61.882 63.200 -0.310 0.000 0.326 221 S HN 1.436 nan 8.310 nan 0.000 1.786 222 H N 1.244 120.212 119.070 -0.170 0.000 2.548 222 H HA 0.390 4.942 4.556 -0.007 0.000 0.268 222 H C 1.455 176.737 175.328 -0.077 0.000 0.975 222 H CA 0.837 56.811 56.048 -0.123 0.000 1.195 222 H CB -0.108 29.597 29.762 -0.096 0.000 1.397 222 H HN 0.621 nan 8.280 nan 0.000 0.572 223 R N 0.987 121.505 120.500 0.031 0.000 3.525 223 R HA -0.181 4.155 4.340 -0.006 0.000 0.276 223 R C -0.917 175.480 176.300 0.161 0.000 1.116 223 R CA 0.391 56.556 56.100 0.109 0.000 0.745 223 R CB -2.085 28.256 30.300 0.069 0.000 1.185 223 R HN 0.572 nan 8.270 nan 0.000 0.454 224 E N 1.301 121.597 120.200 0.161 0.000 2.415 224 E HA 0.044 4.390 4.350 -0.006 0.000 0.263 224 E C -2.030 174.751 176.600 0.302 0.000 0.995 224 E CA -1.580 54.944 56.400 0.207 0.000 0.915 224 E CB 0.432 30.248 29.700 0.193 0.000 0.951 224 E HN 0.024 nan 8.360 nan 0.000 0.449 225 P HA -0.160 nan 4.420 nan 0.000 0.269 225 P C 0.122 177.605 177.300 0.304 0.000 1.217 225 P CA 0.519 63.759 63.100 0.233 0.000 0.783 225 P CB 0.360 32.155 31.700 0.159 0.000 0.898 226 E N -0.910 119.429 120.200 0.232 0.000 3.801 226 E HA -0.235 4.112 4.350 -0.006 0.000 0.319 226 E C -0.843 175.848 176.600 0.151 0.000 0.784 226 E CA 1.370 57.861 56.400 0.151 0.000 1.183 226 E CB -2.120 27.654 29.700 0.124 0.000 1.601 226 E HN 0.543 nan 8.360 nan 0.000 0.441 227 W N -0.393 121.003 121.300 0.160 0.000 2.166 227 W HA 0.424 5.081 4.660 -0.006 0.000 0.196 227 W C 0.079 176.719 176.519 0.203 0.000 0.895 227 W CA 0.508 57.966 57.345 0.188 0.000 1.069 227 W CB 0.625 30.212 29.460 0.212 0.000 0.798 227 W HN 0.041 nan 8.180 nan 0.000 0.647 228 V N 1.970 122.142 119.914 0.429 0.000 2.525 228 V HA 0.266 4.382 4.120 -0.006 0.000 0.299 228 V C -0.436 175.833 176.094 0.291 0.000 1.034 228 V CA -0.866 61.664 62.300 0.383 0.000 0.863 228 V CB 1.998 34.079 31.823 0.430 0.000 0.999 228 V HN -0.169 nan 8.190 nan 0.000 0.423 229 D N 3.043 123.601 120.400 0.264 0.000 2.389 229 D HA 0.112 4.749 4.640 -0.006 0.000 0.247 229 D C 1.295 177.700 176.300 0.175 0.000 1.128 229 D CA 0.035 54.149 54.000 0.190 0.000 0.884 229 D CB 1.558 42.453 40.800 0.159 0.000 1.194 229 D HN 0.674 nan 8.370 nan 0.000 0.441 230 Q N 1.103 120.979 119.800 0.126 0.000 2.248 230 Q HA -0.168 4.169 4.340 -0.006 0.000 0.208 230 Q C 1.581 177.619 176.000 0.064 0.000 0.984 230 Q CA 1.145 57.005 55.803 0.095 0.000 0.875 230 Q CB -0.280 28.500 28.738 0.071 0.000 0.910 230 Q HN 0.414 nan 8.270 nan 0.000 0.433 231 S N 0.270 116.005 115.700 0.059 0.000 2.603 231 S HA 0.235 4.701 4.470 -0.006 0.000 0.229 231 S C 0.901 175.467 174.600 -0.057 0.000 0.972 231 S CA -0.041 58.164 58.200 0.008 0.000 0.935 231 S CB -0.179 63.033 63.200 0.020 0.000 0.769 231 S HN 0.397 nan 8.310 nan 0.000 0.536 232 A N 3.676 126.486 122.820 -0.017 0.000 2.498 232 A HA 0.448 4.764 4.320 -0.006 0.000 0.239 232 A C -1.692 175.682 177.584 -0.351 0.000 1.068 232 A CA -1.326 50.553 52.037 -0.265 0.000 0.766 232 A CB -0.301 18.771 19.000 0.121 0.000 1.003 232 A HN 0.396 nan 8.150 nan 0.000 0.497 233 P HA 0.153 nan 4.420 nan 0.000 0.267 233 P C -0.713 176.568 177.300 -0.032 0.000 1.200 233 P CA 0.063 62.885 63.100 -0.464 0.000 0.772 233 P CB 0.612 31.718 31.700 -0.990 0.000 0.855 234 V N 4.833 124.801 119.914 0.090 0.000 2.294 234 V HA 0.027 4.144 4.120 -0.006 0.000 0.272 234 V C 1.747 177.953 176.094 0.185 0.000 1.027 234 V CA -0.314 62.066 62.300 0.133 0.000 0.823 234 V CB 0.436 32.289 31.823 0.051 0.000 1.030 234 V HN 0.491 nan 8.190 nan 0.000 0.457 235 L N 5.178 126.518 121.223 0.195 0.000 2.012 235 L HA -0.101 4.235 4.340 -0.006 0.000 0.210 235 L C 1.905 178.737 176.870 -0.064 0.000 1.073 235 L CA 2.101 56.936 54.840 -0.010 0.000 0.748 235 L CB -0.204 41.734 42.059 -0.202 0.000 0.891 235 L HN 0.589 nan 8.230 nan 0.000 0.431 236 L N -0.683 120.503 121.223 -0.061 0.000 2.465 236 L HA -0.053 4.283 4.340 -0.006 0.000 0.224 236 L C 1.616 178.468 176.870 -0.030 0.000 1.145 236 L CA 0.355 55.160 54.840 -0.059 0.000 0.834 236 L CB -0.441 41.578 42.059 -0.067 0.000 0.944 236 L HN 0.290 nan 8.230 nan 0.000 0.451 237 E N -0.390 119.806 120.200 -0.005 0.000 2.476 237 E HA 0.021 4.368 4.350 -0.006 0.000 0.196 237 E C -0.141 176.472 176.600 0.022 0.000 1.029 237 E CA 0.007 56.411 56.400 0.006 0.000 0.896 237 E CB -0.072 29.634 29.700 0.010 0.000 1.012 237 E HN 0.356 nan 8.360 nan 0.000 0.475 238 D N 2.042 122.462 120.400 0.032 0.000 2.401 238 D HA -0.013 4.623 4.640 -0.006 0.000 0.254 238 D C -1.312 175.003 176.300 0.024 0.000 1.192 238 D CA -1.336 52.701 54.000 0.060 0.000 0.885 238 D CB 1.300 42.136 40.800 0.059 0.000 1.147 238 D HN -0.147 nan 8.370 nan 0.000 0.478 239 P HA -0.118 nan 4.420 nan 0.000 0.221 239 P C 1.325 178.629 177.300 0.005 0.000 1.150 239 P CA 0.302 63.408 63.100 0.010 0.000 0.800 239 P CB 0.167 31.873 31.700 0.009 0.000 0.787 240 L N -0.361 120.868 121.223 0.010 0.000 2.072 240 L HA -0.012 4.324 4.340 -0.006 0.000 0.205 240 L C 2.347 179.212 176.870 -0.008 0.000 1.079 240 L CA 1.484 56.326 54.840 0.002 0.000 0.752 240 L CB -1.251 40.811 42.059 0.005 0.000 0.906 240 L HN -0.209 nan 8.230 nan 0.000 0.436 241 I N -0.232 120.324 120.570 -0.024 0.000 2.264 241 I HA -0.246 3.920 4.170 -0.006 0.000 0.248 241 I C 2.437 178.545 176.117 -0.015 0.000 1.111 241 I CA 1.337 62.616 61.300 -0.035 0.000 1.382 241 I CB -1.147 36.811 38.000 -0.071 0.000 1.060 241 I HN 0.448 nan 8.210 nan 0.000 0.418 242 G N 0.523 109.315 108.800 -0.014 0.000 2.418 242 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.217 242 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.217 242 G C 1.879 176.772 174.900 -0.011 0.000 1.158 242 G CA 0.800 45.892 45.100 -0.013 0.000 0.771 242 G HN 0.494 nan 8.290 nan 0.000 0.545 243 A N 0.573 123.388 122.820 -0.007 0.000 1.933 243 A HA 0.097 4.414 4.320 -0.006 0.000 0.218 243 A C 2.414 179.996 177.584 -0.004 0.000 1.175 243 A CA 1.246 53.277 52.037 -0.010 0.000 0.628 243 A CB -0.369 18.627 19.000 -0.007 0.000 0.814 243 A HN 0.360 nan 8.150 nan 0.000 0.444 244 L N -0.956 120.282 121.223 0.025 0.000 2.141 244 L HA -0.130 4.207 4.340 -0.006 0.000 0.209 244 L C 3.033 179.967 176.870 0.108 0.000 1.094 244 L CA 0.796 55.689 54.840 0.088 0.000 0.763 244 L CB -0.540 41.596 42.059 0.128 0.000 0.908 244 L HN 0.432 nan 8.230 nan 0.000 0.437 245 A N 0.504 123.345 122.820 0.035 0.000 1.902 245 A HA -0.208 4.108 4.320 -0.006 0.000 0.217 245 A C 2.340 179.900 177.584 -0.039 0.000 1.181 245 A CA 1.603 53.633 52.037 -0.011 0.000 0.623 245 A CB -0.282 18.698 19.000 -0.033 0.000 0.818 245 A HN 0.320 nan 8.150 nan 0.000 0.443 246 K N -0.284 120.092 120.400 -0.040 0.000 2.057 246 K HA -0.153 4.163 4.320 -0.006 0.000 0.207 246 K C 2.209 178.755 176.600 -0.089 0.000 1.049 246 K CA 1.538 57.791 56.287 -0.057 0.000 0.931 246 K CB -0.178 32.295 32.500 -0.045 0.000 0.714 246 K HN 0.510 nan 8.250 nan 0.000 0.440 247 K N 0.594 120.921 120.400 -0.122 0.000 2.063 247 K HA -0.191 4.126 4.320 -0.006 0.000 0.208 247 K C 1.587 177.963 176.600 -0.373 0.000 1.048 247 K CA 1.489 57.621 56.287 -0.258 0.000 0.928 247 K CB 0.016 32.319 32.500 -0.328 0.000 0.713 247 K HN 0.314 nan 8.250 nan 0.000 0.442 248 H N 0.135 119.166 119.070 -0.066 0.000 2.551 248 H HA 0.108 4.660 4.556 -0.006 0.000 0.271 248 H C 0.015 175.239 175.328 -0.174 0.000 0.984 248 H CA 0.398 56.384 56.048 -0.104 0.000 1.164 248 H CB 0.487 30.178 29.762 -0.118 0.000 1.437 248 H HN 0.313 nan 8.280 nan 0.000 0.550 249 Q N 0.854 120.602 119.800 -0.086 0.000 2.463 249 Q HA -0.185 4.152 4.340 -0.006 0.000 0.299 249 Q C -0.128 175.775 176.000 -0.162 0.000 1.353 249 Q CA 0.444 56.187 55.803 -0.100 0.000 0.828 249 Q CB -0.543 28.152 28.738 -0.071 0.000 1.157 249 Q HN 0.467 nan 8.270 nan 0.000 0.436 250 Q N -0.549 119.125 119.800 -0.211 0.000 3.321 250 Q HA 0.610 4.947 4.340 -0.006 0.000 0.257 250 Q C 0.543 176.450 176.000 -0.155 0.000 1.041 250 Q CA 0.199 55.825 55.803 -0.295 0.000 0.789 250 Q CB 0.797 29.149 28.738 -0.643 0.000 2.366 250 Q HN 0.351 nan 8.270 nan 0.000 0.416 251 T N -3.190 111.288 114.554 -0.127 0.000 2.916 251 T HA 0.438 4.785 4.350 -0.006 0.000 0.292 251 T C -2.237 172.436 174.700 -0.044 0.000 1.064 251 T CA -1.910 60.152 62.100 -0.064 0.000 1.011 251 T CB 1.802 70.646 68.868 -0.040 0.000 1.152 251 T HN 0.035 nan 8.240 nan 0.000 0.510 252 P HA -0.082 nan 4.420 nan 0.000 0.215 252 P C 1.750 179.040 177.300 -0.018 0.000 1.157 252 P CA 1.896 64.980 63.100 -0.027 0.000 0.874 252 P CB -0.338 31.342 31.700 -0.033 0.000 0.790 253 A N -0.676 122.134 122.820 -0.016 0.000 1.917 253 A HA -0.207 4.109 4.320 -0.006 0.000 0.219 253 A C 2.258 179.861 177.584 0.031 0.000 1.182 253 A CA 1.708 53.743 52.037 -0.003 0.000 0.633 253 A CB -1.737 17.263 19.000 -0.000 0.000 0.819 253 A HN 0.134 nan 8.150 nan 0.000 0.448 254 L N -0.381 120.870 121.223 0.045 0.000 2.093 254 L HA -0.156 4.180 4.340 -0.006 0.000 0.208 254 L C 2.360 179.368 176.870 0.229 0.000 1.085 254 L CA 0.549 55.463 54.840 0.124 0.000 0.755 254 L CB -0.396 41.716 42.059 0.088 0.000 0.904 254 L HN 0.337 nan 8.230 nan 0.000 0.435 255 I N 0.201 120.862 120.570 0.150 0.000 2.179 255 I HA -0.257 3.910 4.170 -0.006 0.000 0.242 255 I C 2.834 179.018 176.117 0.112 0.000 1.088 255 I CA 1.643 63.045 61.300 0.169 0.000 1.357 255 I CB -1.496 36.553 38.000 0.081 0.000 1.051 255 I HN 0.185 nan 8.210 nan 0.000 0.409 256 A N 0.926 123.779 122.820 0.054 0.000 1.902 256 A HA -0.150 4.166 4.320 -0.006 0.000 0.217 256 A C 2.411 180.050 177.584 0.091 0.000 1.181 256 A CA 1.332 53.397 52.037 0.046 0.000 0.623 256 A CB -0.766 18.231 19.000 -0.005 0.000 0.818 256 A HN 0.407 nan 8.150 nan 0.000 0.443 257 L N -1.599 119.659 121.223 0.058 0.000 2.072 257 L HA -0.099 4.238 4.340 -0.006 0.000 0.205 257 L C 2.735 179.580 176.870 -0.042 0.000 1.079 257 L CA 1.477 56.324 54.840 0.012 0.000 0.752 257 L CB -0.395 41.657 42.059 -0.012 0.000 0.906 257 L HN 0.332 nan 8.230 nan 0.000 0.436 258 R N -0.298 120.177 120.500 -0.043 0.000 2.092 258 R HA -0.236 4.101 4.340 -0.006 0.000 0.231 258 R C 2.304 178.550 176.300 -0.091 0.000 1.119 258 R CA 1.482 57.473 56.100 -0.181 0.000 0.970 258 R CB -0.844 29.238 30.300 -0.364 0.000 0.864 258 R HN 0.287 nan 8.270 nan 0.000 0.440 259 Y N 1.154 121.392 120.300 -0.102 0.000 2.069 259 Y HA -0.335 4.211 4.550 -0.006 0.000 0.278 259 Y C 1.907 177.759 175.900 -0.079 0.000 1.175 259 Y CA 2.249 60.303 58.100 -0.078 0.000 1.134 259 Y CB -0.281 38.152 38.460 -0.045 0.000 0.965 259 Y HN 0.159 nan 8.280 nan 0.000 0.498 260 Q N 0.171 119.904 119.800 -0.113 0.000 2.084 260 Q HA -0.164 4.173 4.340 -0.006 0.000 0.202 260 Q C 2.547 178.436 176.000 -0.185 0.000 0.978 260 Q CA 1.781 57.466 55.803 -0.198 0.000 0.844 260 Q CB -0.719 27.978 28.738 -0.068 0.000 0.898 260 Q HN 0.570 nan 8.270 nan 0.000 0.426 261 L N 0.657 121.786 121.223 -0.157 0.000 2.042 261 L HA -0.218 4.119 4.340 -0.006 0.000 0.210 261 L C 2.324 179.105 176.870 -0.147 0.000 1.076 261 L CA 1.300 56.053 54.840 -0.146 0.000 0.749 261 L CB -0.399 41.542 42.059 -0.197 0.000 0.893 261 L HN 0.291 nan 8.230 nan 0.000 0.432 262 Q N -0.368 119.324 119.800 -0.180 0.000 2.472 262 Q HA -0.070 4.266 4.340 -0.006 0.000 0.208 262 Q C 1.619 177.518 176.000 -0.168 0.000 0.958 262 Q CA 0.423 56.131 55.803 -0.158 0.000 0.932 262 Q CB 0.188 28.835 28.738 -0.152 0.000 1.007 262 Q HN 0.465 nan 8.270 nan 0.000 0.508 263 R N -0.651 119.717 120.500 -0.219 0.000 2.359 263 R HA 0.116 4.453 4.340 -0.006 0.000 0.231 263 R C 0.872 177.088 176.300 -0.140 0.000 0.913 263 R CA 0.472 56.446 56.100 -0.211 0.000 1.075 263 R CB 0.571 30.677 30.300 -0.322 0.000 1.087 263 R HN 0.258 nan 8.270 nan 0.000 0.515 264 G N 1.443 110.177 108.800 -0.109 0.000 2.143 264 G HA2 -0.278 3.679 3.960 -0.006 0.000 0.248 264 G HA3 -0.278 3.679 3.960 -0.006 0.000 0.248 264 G C 0.126 174.988 174.900 -0.063 0.000 0.991 264 G CA -0.144 44.914 45.100 -0.070 0.000 0.689 264 G HN 0.249 nan 8.290 nan 0.000 0.522 265 I N 0.478 121.001 120.570 -0.078 0.000 2.428 265 I HA 0.381 4.548 4.170 -0.006 0.000 0.296 265 I C 0.778 176.881 176.117 -0.025 0.000 0.985 265 I CA -1.039 60.227 61.300 -0.056 0.000 1.260 265 I CB 1.772 39.722 38.000 -0.084 0.000 1.389 265 I HN -0.127 nan 8.210 nan 0.000 0.484 266 V N 7.056 126.974 119.914 0.008 0.000 2.432 266 V HA 0.190 4.306 4.120 -0.006 0.000 0.271 266 V C -0.005 176.124 176.094 0.059 0.000 1.046 266 V CA -0.315 62.017 62.300 0.053 0.000 0.945 266 V CB 1.475 33.348 31.823 0.082 0.000 0.992 266 V HN 0.435 nan 8.190 nan 0.000 0.471 267 V N 7.456 127.400 119.914 0.050 0.000 2.555 267 V HA 0.557 4.673 4.120 -0.006 0.000 0.302 267 V C -0.241 175.879 176.094 0.043 0.000 1.038 267 V CA -0.510 61.813 62.300 0.038 0.000 0.887 267 V CB 1.829 33.657 31.823 0.008 0.000 0.991 267 V HN 0.735 nan 8.190 nan 0.000 0.434 268 L N 5.631 126.882 121.223 0.047 0.000 2.379 268 L HA 0.876 5.213 4.340 -0.006 0.000 0.269 268 L C 0.099 176.995 176.870 0.043 0.000 1.084 268 L CA -0.471 54.383 54.840 0.024 0.000 0.802 268 L CB 1.641 43.719 42.059 0.031 0.000 1.175 268 L HN 0.752 nan 8.230 nan 0.000 0.448 269 A N 2.492 125.334 122.820 0.037 0.000 2.429 269 A HA 0.478 4.794 4.320 -0.006 0.000 0.289 269 A C -1.095 176.409 177.584 -0.133 0.000 1.043 269 A CA -0.660 51.388 52.037 0.019 0.000 0.722 269 A CB 1.534 20.623 19.000 0.149 0.000 1.243 269 A HN 0.525 nan 8.150 nan 0.000 0.415 270 K N 1.592 121.857 120.400 -0.225 0.000 2.185 270 K HA 0.675 4.992 4.320 -0.006 0.000 0.269 270 K C -1.012 175.433 176.600 -0.258 0.000 0.987 270 K CA 0.014 56.053 56.287 -0.413 0.000 0.865 270 K CB 1.439 33.689 32.500 -0.416 0.000 1.090 270 K HN 0.713 nan 8.250 nan 0.000 0.450 271 S N 4.104 119.741 115.700 -0.104 0.000 2.546 271 S HA 0.536 5.003 4.470 -0.006 0.000 0.272 271 S C -0.844 173.990 174.600 0.390 0.000 1.140 271 S CA -0.608 57.625 58.200 0.054 0.000 0.920 271 S CB 0.397 63.672 63.200 0.124 0.000 1.083 271 S HN 0.415 nan 8.310 nan 0.000 0.476 272 F N 2.182 122.181 119.950 0.081 0.000 2.668 272 F HA 0.343 4.868 4.527 -0.004 0.000 0.297 272 F C 1.004 176.841 175.800 0.061 0.000 1.124 272 F CA -0.422 57.635 58.000 0.094 0.000 1.353 272 F CB 0.068 39.097 39.000 0.048 0.000 0.992 272 F HN 0.364 nan 8.300 nan 0.000 0.524 273 T N -0.075 114.612 114.554 0.222 0.000 2.770 273 T HA 0.120 4.466 4.350 -0.006 0.000 0.283 273 T C 1.260 176.025 174.700 0.109 0.000 0.988 273 T CA -0.446 61.731 62.100 0.128 0.000 0.957 273 T CB 2.277 71.198 68.868 0.089 0.000 0.930 273 T HN 0.280 nan 8.240 nan 0.000 0.443 274 E N 3.377 123.623 120.200 0.077 0.000 2.070 274 E HA -0.273 4.073 4.350 -0.006 0.000 0.197 274 E C 1.832 178.472 176.600 0.066 0.000 1.004 274 E CA 1.890 58.325 56.400 0.059 0.000 0.805 274 E CB 0.077 29.798 29.700 0.035 0.000 0.744 274 E HN 0.705 nan 8.360 nan 0.000 0.451 275 K N 0.194 120.629 120.400 0.058 0.000 2.063 275 K HA -0.163 4.153 4.320 -0.006 0.000 0.208 275 K C 2.263 178.905 176.600 0.070 0.000 1.048 275 K CA 1.535 57.854 56.287 0.054 0.000 0.928 275 K CB -0.272 32.252 32.500 0.040 0.000 0.713 275 K HN 0.016 nan 8.250 nan 0.000 0.442 276 R N 0.699 121.246 120.500 0.079 0.000 2.090 276 R HA 0.075 4.411 4.340 -0.006 0.000 0.228 276 R C 2.438 178.824 176.300 0.143 0.000 1.110 276 R CA 1.445 57.599 56.100 0.091 0.000 0.973 276 R CB -0.494 29.850 30.300 0.073 0.000 0.869 276 R HN 0.206 nan 8.270 nan 0.000 0.440 277 I N 1.222 121.888 120.570 0.161 0.000 2.151 277 I HA -0.344 3.822 4.170 -0.006 0.000 0.243 277 I C 2.125 178.416 176.117 0.290 0.000 1.080 277 I CA 1.605 63.036 61.300 0.219 0.000 1.339 277 I CB -0.262 37.797 38.000 0.098 0.000 1.039 277 I HN 0.134 nan 8.210 nan 0.000 0.409 278 K N 0.389 120.896 120.400 0.177 0.000 2.057 278 K HA -0.243 4.073 4.320 -0.006 0.000 0.207 278 K C 2.097 178.774 176.600 0.128 0.000 1.049 278 K CA 1.626 57.999 56.287 0.144 0.000 0.931 278 K CB -0.228 32.325 32.500 0.089 0.000 0.714 278 K HN 0.354 nan 8.250 nan 0.000 0.440 279 E N 1.129 121.397 120.200 0.113 0.000 2.058 279 E HA -0.229 4.118 4.350 -0.006 0.000 0.194 279 E C 1.635 178.301 176.600 0.110 0.000 0.997 279 E CA 1.320 57.774 56.400 0.089 0.000 0.801 279 E CB 0.070 29.810 29.700 0.067 0.000 0.746 279 E HN 0.214 nan 8.360 nan 0.000 0.450 280 N N 0.763 119.564 118.700 0.169 0.000 2.166 280 N HA -0.169 4.567 4.740 -0.006 0.000 0.186 280 N C 1.823 177.403 175.510 0.117 0.000 1.019 280 N CA 0.939 54.099 53.050 0.183 0.000 0.856 280 N CB -0.282 38.388 38.487 0.305 0.000 0.993 280 N HN 0.320 nan 8.380 nan 0.000 0.426 281 I N 1.088 121.715 120.570 0.095 0.000 3.291 281 I HA -0.117 4.049 4.170 -0.006 0.000 0.279 281 I C 1.115 177.263 176.117 0.053 0.000 1.294 281 I CA 0.440 61.708 61.300 -0.053 0.000 1.428 281 I CB 0.011 37.849 38.000 -0.270 0.000 1.070 281 I HN 0.095 nan 8.210 nan 0.000 0.478 282 Q N -0.418 119.420 119.800 0.064 0.000 2.515 282 Q HA -0.108 4.228 4.340 -0.006 0.000 0.212 282 Q C 2.116 178.183 176.000 0.111 0.000 0.970 282 Q CA 0.418 56.277 55.803 0.093 0.000 0.941 282 Q CB 0.068 28.855 28.738 0.081 0.000 0.998 282 Q HN 0.458 nan 8.270 nan 0.000 0.518 283 V N -0.044 119.860 119.914 -0.017 0.000 2.688 283 V HA -0.230 3.886 4.120 -0.006 0.000 0.256 283 V C 1.095 176.984 176.094 -0.342 0.000 1.084 283 V CA 1.576 63.784 62.300 -0.154 0.000 1.103 283 V CB -0.324 31.282 31.823 -0.361 0.000 0.688 283 V HN 0.334 nan 8.190 nan 0.000 0.480 284 F N 0.330 120.246 119.950 -0.057 0.000 2.811 284 F HA 0.152 4.676 4.527 -0.005 0.000 0.301 284 F C 2.024 177.793 175.800 -0.052 0.000 1.151 284 F CA 0.603 58.544 58.000 -0.097 0.000 1.412 284 F CB -0.134 38.792 39.000 -0.124 0.000 1.113 284 F HN 0.301 nan 8.300 nan 0.000 0.579 285 E N -0.363 119.936 120.200 0.165 0.000 2.476 285 E HA 0.124 4.471 4.350 -0.006 0.000 0.196 285 E C -0.353 176.398 176.600 0.252 0.000 1.029 285 E CA -0.022 56.485 56.400 0.178 0.000 0.896 285 E CB 0.276 30.071 29.700 0.159 0.000 1.012 285 E HN 0.333 nan 8.360 nan 0.000 0.475 286 F N -1.100 118.844 119.950 -0.010 0.000 2.711 286 F HA 0.524 5.047 4.527 -0.007 0.000 0.313 286 F C -1.704 174.064 175.800 -0.054 0.000 1.141 286 F CA -1.272 56.715 58.000 -0.022 0.000 0.941 286 F CB 1.059 40.044 39.000 -0.024 0.000 1.349 286 F HN -0.357 nan 8.300 nan 0.000 0.464 287 Q N 1.505 121.192 119.800 -0.188 0.000 2.423 287 Q HA 0.704 5.041 4.340 -0.006 0.000 0.278 287 Q C -1.665 174.207 176.000 -0.212 0.000 1.097 287 Q CA -1.089 54.521 55.803 -0.321 0.000 0.809 287 Q CB 3.409 32.066 28.738 -0.134 0.000 1.391 287 Q HN 0.702 nan 8.270 nan 0.000 0.428 288 L N 2.854 123.924 121.223 -0.256 0.000 2.309 288 L HA 0.555 4.891 4.340 -0.006 0.000 0.282 288 L C -2.078 174.760 176.870 -0.054 0.000 1.036 288 L CA -1.953 52.778 54.840 -0.182 0.000 0.806 288 L CB 1.021 43.001 42.059 -0.132 0.000 1.220 288 L HN 0.386 nan 8.230 nan 0.000 0.429 289 P HA 0.151 nan 4.420 nan 0.000 0.274 289 P C 0.150 177.476 177.300 0.042 0.000 1.237 289 P CA -0.409 62.719 63.100 0.048 0.000 0.793 289 P CB 1.263 33.019 31.700 0.092 0.000 0.977 290 S N 0.787 116.506 115.700 0.031 0.000 2.387 290 S HA -0.185 4.281 4.470 -0.006 0.000 0.230 290 S C 1.646 176.273 174.600 0.045 0.000 1.035 290 S CA 1.560 59.778 58.200 0.030 0.000 1.014 290 S CB -0.566 62.645 63.200 0.019 0.000 0.836 290 S HN 0.700 nan 8.310 nan 0.000 0.466 291 E N 1.701 121.930 120.200 0.049 0.000 2.153 291 E HA -0.206 4.140 4.350 -0.006 0.000 0.194 291 E C 0.739 177.377 176.600 0.063 0.000 0.988 291 E CA 1.337 57.767 56.400 0.050 0.000 0.811 291 E CB -0.479 29.249 29.700 0.046 0.000 0.746 291 E HN 0.389 nan 8.360 nan 0.000 0.466 292 D N 0.543 120.993 120.400 0.084 0.000 2.194 292 D HA -0.033 4.604 4.640 -0.006 0.000 0.204 292 D C 2.049 178.400 176.300 0.086 0.000 0.964 292 D CA 0.795 54.852 54.000 0.096 0.000 0.846 292 D CB -0.140 40.753 40.800 0.155 0.000 0.962 292 D HN 0.127 nan 8.370 nan 0.000 0.490 293 M N 0.669 120.329 119.600 0.099 0.000 2.108 293 M HA -0.134 4.342 4.480 -0.006 0.000 0.261 293 M C 1.842 178.229 176.300 0.145 0.000 1.066 293 M CA 1.174 56.571 55.300 0.161 0.000 1.107 293 M CB -0.646 32.025 32.600 0.118 0.000 1.356 293 M HN -0.041 nan 8.290 nan 0.000 0.406 294 K N 0.363 120.815 120.400 0.087 0.000 2.057 294 K HA -0.086 4.231 4.320 -0.006 0.000 0.207 294 K C 2.084 178.714 176.600 0.050 0.000 1.049 294 K CA 1.577 57.904 56.287 0.067 0.000 0.931 294 K CB -1.118 31.410 32.500 0.047 0.000 0.714 294 K HN 0.477 nan 8.250 nan 0.000 0.440 295 V N -0.603 119.334 119.914 0.038 0.000 2.343 295 V HA -0.212 3.904 4.120 -0.006 0.000 0.247 295 V C 2.215 178.300 176.094 -0.015 0.000 1.051 295 V CA 1.475 63.786 62.300 0.017 0.000 1.036 295 V CB -0.796 31.041 31.823 0.022 0.000 0.654 295 V HN 0.116 nan 8.190 nan 0.000 0.451 296 I N 0.840 121.377 120.570 -0.055 0.000 2.286 296 I HA -0.185 3.982 4.170 -0.006 0.000 0.248 296 I C 2.398 178.402 176.117 -0.188 0.000 1.115 296 I CA 1.896 63.065 61.300 -0.217 0.000 1.392 296 I CB -0.714 36.987 38.000 -0.498 0.000 1.065 296 I HN 0.286 nan 8.210 nan 0.000 0.418 297 D N 0.576 120.965 120.400 -0.019 0.000 2.221 297 D HA -0.165 4.472 4.640 -0.006 0.000 0.204 297 D C 2.335 178.656 176.300 0.035 0.000 0.982 297 D CA 1.714 55.756 54.000 0.070 0.000 0.857 297 D CB -0.208 40.656 40.800 0.107 0.000 0.934 297 D HN 0.385 nan 8.370 nan 0.000 0.475 298 S N -0.168 115.543 115.700 0.018 0.000 2.507 298 S HA -0.056 4.410 4.470 -0.006 0.000 0.235 298 S C 1.938 176.562 174.600 0.041 0.000 0.988 298 S CA 0.277 58.493 58.200 0.027 0.000 0.944 298 S CB -0.421 62.791 63.200 0.020 0.000 0.762 298 S HN 0.262 nan 8.310 nan 0.000 0.526 299 L N 0.917 122.165 121.223 0.042 0.000 2.478 299 L HA 0.169 4.505 4.340 -0.006 0.000 0.223 299 L C 1.001 177.982 176.870 0.185 0.000 1.140 299 L CA -0.084 54.827 54.840 0.118 0.000 0.842 299 L CB -0.765 41.347 42.059 0.088 0.000 0.953 299 L HN 0.299 nan 8.230 nan 0.000 0.452 300 N N 1.664 120.437 118.700 0.122 0.000 2.412 300 N HA -0.084 4.652 4.740 -0.006 0.000 0.258 300 N C 0.824 176.404 175.510 0.118 0.000 1.236 300 N CA 0.426 53.556 53.050 0.134 0.000 0.882 300 N CB 0.382 38.920 38.487 0.084 0.000 1.066 300 N HN 0.213 nan 8.380 nan 0.000 0.465 301 R N 1.593 122.177 120.500 0.140 0.000 2.518 301 R HA 0.210 4.546 4.340 -0.006 0.000 0.419 301 R C -0.512 175.847 176.300 0.099 0.000 0.902 301 R CA -0.546 55.608 56.100 0.089 0.000 1.146 301 R CB -0.543 29.779 30.300 0.036 0.000 1.652 301 R HN 0.387 nan 8.270 nan 0.000 0.555 302 N N 1.040 119.797 118.700 0.094 0.000 2.727 302 N HA -0.240 4.497 4.740 -0.006 0.000 0.249 302 N C -1.309 174.228 175.510 0.045 0.000 1.048 302 N CA 1.147 54.227 53.050 0.049 0.000 0.714 302 N CB -1.323 37.176 38.487 0.020 0.000 0.959 302 N HN 0.440 nan 8.380 nan 0.000 0.544 303 F N 1.109 121.047 119.950 -0.019 0.000 2.404 303 F HA 0.349 4.872 4.527 -0.007 0.000 0.354 303 F C 0.680 176.430 175.800 -0.083 0.000 1.122 303 F CA -0.794 57.157 58.000 -0.082 0.000 1.080 303 F CB 0.706 39.604 39.000 -0.171 0.000 1.131 303 F HN -0.118 nan 8.300 nan 0.000 0.471 304 R N 5.812 125.797 120.500 -0.858 0.000 2.255 304 R HA 0.182 4.519 4.340 -0.006 0.000 0.326 304 R C -0.162 175.748 176.300 -0.650 0.000 0.986 304 R CA -0.524 55.253 56.100 -0.538 0.000 0.847 304 R CB 0.908 30.959 30.300 -0.415 0.000 1.111 304 R HN 0.748 nan 8.270 nan 0.000 0.452 305 Y N 0.891 121.256 120.300 0.109 0.000 2.395 305 Y HA -0.017 4.530 4.550 -0.006 0.000 0.293 305 Y C 1.010 177.050 175.900 0.232 0.000 1.123 305 Y CA 0.464 58.714 58.100 0.249 0.000 1.227 305 Y CB 0.674 39.308 38.460 0.290 0.000 1.012 305 Y HN 0.176 nan 8.280 nan 0.000 0.552 306 V N 1.312 121.437 119.914 0.352 0.000 2.293 306 V HA 0.123 4.239 4.120 -0.006 0.000 0.275 306 V C 0.734 177.021 176.094 0.322 0.000 1.021 306 V CA 0.146 62.714 62.300 0.446 0.000 0.815 306 V CB 0.864 33.035 31.823 0.580 0.000 1.025 306 V HN 0.391 nan 8.190 nan 0.000 0.448 307 T N 0.904 115.676 114.554 0.363 0.000 3.044 307 T HA 0.279 4.625 4.350 -0.006 0.000 0.250 307 T C 1.113 176.149 174.700 0.560 0.000 1.081 307 T CA 0.474 62.795 62.100 0.369 0.000 1.040 307 T CB 0.220 69.219 68.868 0.219 0.000 0.962 307 T HN 1.580 nan 8.240 nan 0.000 0.506 308 A N 2.552 125.681 122.820 0.514 0.000 2.519 308 A HA -0.225 4.091 4.320 -0.006 0.000 0.297 308 A C 1.265 178.849 177.584 -0.000 0.000 1.472 308 A CA 1.022 53.213 52.037 0.256 0.000 0.739 308 A CB -2.364 16.637 19.000 0.002 0.000 1.096 308 A HN 0.754 nan 8.150 nan 0.000 0.414 309 D N 0.122 120.568 120.400 0.076 0.000 2.221 309 D HA -0.223 4.413 4.640 -0.006 0.000 0.204 309 D C 1.526 177.771 176.300 -0.091 0.000 0.982 309 D CA 1.789 55.773 54.000 -0.027 0.000 0.857 309 D CB -0.227 40.578 40.800 0.008 0.000 0.934 309 D HN 1.072 nan 8.370 nan 0.000 0.475 310 F N 1.231 121.150 119.950 -0.053 0.000 2.192 310 F HA -0.046 4.478 4.527 -0.006 0.000 0.301 310 F C 2.019 177.869 175.800 0.085 0.000 1.079 310 F CA 1.188 59.175 58.000 -0.022 0.000 1.303 310 F CB -0.885 38.084 39.000 -0.052 0.000 1.024 310 F HN 0.002 nan 8.300 nan 0.000 0.494 311 A N 0.711 123.002 122.820 -0.882 0.000 2.275 311 A HA 0.294 4.610 4.320 -0.006 0.000 0.212 311 A C 0.914 178.288 177.584 -0.349 0.000 1.201 311 A CA -0.341 51.312 52.037 -0.640 0.000 0.843 311 A CB -0.747 17.605 19.000 -1.079 0.000 0.873 311 A HN 0.281 nan 8.150 nan 0.000 0.492 312 I N 0.651 121.009 120.570 -0.354 0.000 2.598 312 I HA 0.215 4.381 4.170 -0.006 0.000 0.284 312 I C 1.515 177.552 176.117 -0.134 0.000 1.140 312 I CA 1.929 62.939 61.300 -0.483 0.000 1.420 312 I CB -0.167 37.598 38.000 -0.391 0.000 1.387 312 I HN 0.501 nan 8.210 nan 0.000 0.553 313 G N 5.049 113.759 108.800 -0.151 0.000 2.194 313 G HA2 -0.212 3.745 3.960 -0.006 0.000 0.236 313 G HA3 -0.212 3.745 3.960 -0.006 0.000 0.236 313 G C 0.430 175.322 174.900 -0.012 0.000 0.987 313 G CA -0.187 44.932 45.100 0.031 0.000 0.635 313 G HN 0.721 nan 8.290 nan 0.000 0.520 314 H N 1.929 120.705 119.070 -0.489 0.000 2.548 314 H HA 0.390 4.943 4.556 -0.006 0.000 0.331 314 H C -1.113 173.994 175.328 -0.367 0.000 1.093 314 H CA -1.013 54.530 56.048 -0.841 0.000 1.367 314 H CB 1.864 30.922 29.762 -1.172 0.000 1.455 314 H HN 0.034 nan 8.280 nan 0.000 0.519 315 P HA -0.119 nan 4.420 nan 0.000 0.218 315 P C 0.351 177.657 177.300 0.009 0.000 1.146 315 P CA 1.102 64.152 63.100 -0.082 0.000 0.813 315 P CB 0.441 32.058 31.700 -0.137 0.000 0.778 316 N N -1.956 116.858 118.700 0.190 0.000 2.279 316 N HA 0.014 4.750 4.740 -0.006 0.000 0.226 316 N C -0.088 175.268 175.510 -0.257 0.000 1.126 316 N CA -0.396 52.600 53.050 -0.089 0.000 0.846 316 N CB -0.662 37.730 38.487 -0.159 0.000 1.050 316 N HN 0.211 nan 8.380 nan 0.000 0.502 317 Y N 3.782 123.895 120.300 -0.313 0.000 2.805 317 Y HA 0.025 4.572 4.550 -0.006 0.000 0.331 317 Y C -1.198 174.464 175.900 -0.397 0.000 1.241 317 Y CA -0.987 56.869 58.100 -0.407 0.000 1.546 317 Y CB 0.908 39.181 38.460 -0.312 0.000 1.248 317 Y HN 0.112 nan 8.280 nan 0.000 0.559 318 P HA -0.010 nan 4.420 nan 0.000 0.239 318 P C 0.138 177.057 177.300 -0.634 0.000 1.188 318 P CA 0.824 63.406 63.100 -0.863 0.000 0.794 318 P CB 0.307 31.464 31.700 -0.905 0.000 0.937 319 F N -0.178 119.355 119.950 -0.695 0.000 2.639 319 F HA 0.273 4.796 4.527 -0.007 0.000 0.302 319 F C 1.938 177.718 175.800 -0.033 0.000 1.097 319 F CA -0.300 57.526 58.000 -0.290 0.000 1.294 319 F CB -0.708 38.148 39.000 -0.239 0.000 1.027 319 F HN -0.166 nan 8.300 nan 0.000 0.550 320 S N -1.321 114.471 115.700 0.154 0.000 2.406 320 S HA -0.039 4.427 4.470 -0.006 0.000 0.224 320 S C 0.477 175.115 174.600 0.063 0.000 1.030 320 S CA 0.303 58.598 58.200 0.158 0.000 0.958 320 S CB -0.089 63.193 63.200 0.137 0.000 0.811 320 S HN 0.162 nan 8.310 nan 0.000 0.489 321 D N 1.557 121.961 120.400 0.007 0.000 2.382 321 D HA 0.069 4.705 4.640 -0.006 0.000 0.240 321 D C 1.161 177.465 176.300 0.006 0.000 1.146 321 D CA -0.049 53.929 54.000 -0.037 0.000 0.897 321 D CB 0.415 41.141 40.800 -0.123 0.000 1.197 321 D HN 0.208 nan 8.370 nan 0.000 0.432 322 E N 0.779 120.983 120.200 0.007 0.000 2.085 322 E HA -0.203 4.144 4.350 -0.006 0.000 0.194 322 E C -0.193 176.529 176.600 0.202 0.000 0.994 322 E CA 1.335 57.793 56.400 0.097 0.000 0.801 322 E CB 0.189 29.968 29.700 0.132 0.000 0.743 322 E HN 0.581 nan 8.360 nan 0.000 0.453 323 Y N 0.000 120.280 120.300 -0.033 0.000 2.660 323 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 323 Y CA 0.000 58.078 58.100 -0.036 0.000 1.940 323 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758