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 2fn8_1_A DATA FIRST_RESID 1 DATA SEQUENCE KGKMAIVIST LNNPWFVVLA ETAKQRAEQL GYEATIFDSQ NDTAKESAHF DATA SEQUENCE DAIIAAGYDA IIFNPTDADG SIANVKRAKE AGIPVFCVDR GINARGLAVA DATA SEQUENCE QIYSDNYYGG VLMGEYFVKF LKEKYPDAKE IPYAELLGIL SAQPTWDRSN DATA SEQUENCE GFHSVVDQYP EFKMVAQQSA EFDRDTAYKV TEQILQAHPE IKAIWCGNDA DATA SEQUENCE MALGAMKACE AAGRTDIYIF GFDGAEDVIN AIKEGKQIVA TIMQFPKLMA DATA SEQUENCE RLAVEWADQY LRGERSFPEI VPVTVELVTR ENIDKYTAYG RK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.392 176.600 -0.347 0.000 0.988 1 K CA 0.000 56.037 56.287 -0.416 0.000 0.838 1 K CB 0.000 32.322 32.500 -0.296 0.000 1.064 2 G N 0.249 108.937 108.800 -0.187 0.000 2.302 2 G HA2 0.252 4.218 3.960 0.010 0.000 0.276 2 G HA3 0.252 4.218 3.960 0.010 0.000 0.276 2 G C -2.095 172.911 174.900 0.176 0.000 1.316 2 G CA -0.331 44.786 45.100 0.030 0.000 0.988 2 G HN 0.833 nan 8.290 nan 0.000 0.479 3 K N -1.384 119.158 120.400 0.238 0.000 2.502 3 K HA 0.777 5.103 4.320 0.010 0.000 0.257 3 K C -0.942 175.855 176.600 0.328 0.000 0.938 3 K CA -1.071 55.345 56.287 0.215 0.000 0.819 3 K CB 2.177 34.612 32.500 -0.107 0.000 1.333 3 K HN 0.574 nan 8.250 nan 0.000 0.434 4 M N 1.890 121.686 119.600 0.327 0.000 2.383 4 M HA 0.440 4.926 4.480 0.010 0.000 0.325 4 M C -0.749 175.716 176.300 0.275 0.000 1.092 4 M CA -0.860 54.579 55.300 0.231 0.000 0.961 4 M CB 2.263 34.845 32.600 -0.031 0.000 1.672 4 M HN 0.903 nan 8.290 nan 0.000 0.438 5 A N 4.230 127.080 122.820 0.050 0.000 2.301 5 A HA 0.726 5.052 4.320 0.010 0.000 0.298 5 A C -0.514 177.052 177.584 -0.030 0.000 1.185 5 A CA -0.526 51.419 52.037 -0.154 0.000 0.830 5 A CB 0.098 18.681 19.000 -0.694 0.000 1.112 5 A HN 0.885 nan 8.150 nan 0.000 0.508 6 I N 3.662 124.280 120.570 0.079 0.000 2.388 6 I HA 0.211 4.388 4.170 0.010 0.000 0.281 6 I C -0.734 175.447 176.117 0.107 0.000 1.046 6 I CA -0.412 60.922 61.300 0.055 0.000 1.187 6 I CB 1.427 39.431 38.000 0.007 0.000 1.351 6 I HN 0.276 nan 8.210 nan 0.000 0.472 7 V N 7.031 127.015 119.914 0.117 0.000 2.333 7 V HA 0.398 4.524 4.120 0.010 0.000 0.274 7 V C 0.286 176.484 176.094 0.174 0.000 1.028 7 V CA -0.369 62.032 62.300 0.167 0.000 0.851 7 V CB 1.204 33.137 31.823 0.183 0.000 1.000 7 V HN 0.417 nan 8.190 nan 0.000 0.456 8 I N 3.972 124.573 120.570 0.051 0.000 2.493 8 I HA 0.308 4.484 4.170 0.010 0.000 0.298 8 I C 1.591 177.606 176.117 -0.170 0.000 0.998 8 I CA -0.209 61.026 61.300 -0.108 0.000 1.137 8 I CB 2.157 40.080 38.000 -0.128 0.000 1.310 8 I HN 0.700 nan 8.210 nan 0.000 0.445 9 S N 3.614 119.076 115.700 -0.396 0.000 2.359 9 S HA -0.124 4.352 4.470 0.010 0.000 0.223 9 S C 0.939 175.420 174.600 -0.199 0.000 1.039 9 S CA 1.297 59.313 58.200 -0.306 0.000 1.042 9 S CB -0.148 62.794 63.200 -0.431 0.000 0.915 9 S HN 0.810 nan 8.310 nan 0.000 0.439 10 T N -1.176 113.197 114.554 -0.300 0.000 2.889 10 T HA 0.548 4.905 4.350 0.010 0.000 0.315 10 T C -0.236 174.440 174.700 -0.039 0.000 1.291 10 T CA -0.751 61.300 62.100 -0.083 0.000 1.028 10 T CB 1.267 70.145 68.868 0.018 0.000 1.235 10 T HN 0.177 nan 8.240 nan 0.000 0.491 11 L N 2.533 123.772 121.223 0.027 0.000 2.592 11 L HA 0.327 4.673 4.340 0.010 0.000 0.227 11 L C 1.249 178.175 176.870 0.093 0.000 1.127 11 L CA 0.069 54.949 54.840 0.067 0.000 0.884 11 L CB -0.049 42.025 42.059 0.026 0.000 1.065 11 L HN 0.502 nan 8.230 nan 0.000 0.457 12 N N 2.163 120.921 118.700 0.097 0.000 3.254 12 N HA 0.016 4.762 4.740 0.010 0.000 0.308 12 N C -0.812 174.782 175.510 0.141 0.000 1.281 12 N CA 0.230 53.339 53.050 0.097 0.000 1.212 12 N CB -0.317 38.215 38.487 0.075 0.000 1.478 12 N HN 0.105 nan 8.380 nan 0.000 0.548 13 N N 0.895 119.698 118.700 0.170 0.000 3.063 13 N HA 0.167 4.913 4.740 0.010 0.000 0.242 13 N C -2.509 173.109 175.510 0.180 0.000 1.146 13 N CA -0.970 52.200 53.050 0.199 0.000 0.974 13 N CB 1.525 40.215 38.487 0.339 0.000 1.584 13 N HN -0.020 nan 8.380 nan 0.000 0.636 14 P HA -0.069 nan 4.420 nan 0.000 0.217 14 P C 1.188 178.540 177.300 0.087 0.000 1.148 14 P CA 1.010 64.186 63.100 0.127 0.000 0.828 14 P CB 0.176 31.988 31.700 0.187 0.000 0.783 15 W N -0.951 120.315 121.300 -0.057 0.000 2.381 15 W HA -0.105 4.560 4.660 0.008 0.000 0.301 15 W C 1.720 178.077 176.519 -0.270 0.000 1.205 15 W CA 1.144 58.380 57.345 -0.182 0.000 1.285 15 W CB -0.651 28.659 29.460 -0.251 0.000 1.133 15 W HN -0.205 nan 8.180 nan 0.000 0.521 16 F N -0.553 119.489 119.950 0.153 0.000 2.325 16 F HA -0.133 4.399 4.527 0.009 0.000 0.299 16 F C 2.190 177.912 175.800 -0.131 0.000 1.090 16 F CA 0.993 59.002 58.000 0.014 0.000 1.392 16 F CB -1.231 37.827 39.000 0.097 0.000 1.053 16 F HN -0.318 nan 8.300 nan 0.000 0.521 17 V N -0.807 119.125 119.914 0.029 0.000 2.295 17 V HA -0.270 3.857 4.120 0.010 0.000 0.246 17 V C 2.333 178.309 176.094 -0.198 0.000 1.049 17 V CA 1.573 63.832 62.300 -0.068 0.000 1.024 17 V CB -0.745 31.040 31.823 -0.062 0.000 0.648 17 V HN 0.137 nan 8.190 nan 0.000 0.447 18 V N -0.409 119.272 119.914 -0.389 0.000 2.343 18 V HA -0.240 3.886 4.120 0.010 0.000 0.247 18 V C 2.350 178.177 176.094 -0.445 0.000 1.051 18 V CA 2.099 64.078 62.300 -0.534 0.000 1.036 18 V CB -0.559 30.653 31.823 -1.018 0.000 0.654 18 V HN 0.511 nan 8.190 nan 0.000 0.451 19 L N 0.803 121.728 121.223 -0.498 0.000 2.017 19 L HA -0.101 4.245 4.340 0.010 0.000 0.208 19 L C 2.449 179.214 176.870 -0.175 0.000 1.073 19 L CA 2.455 57.069 54.840 -0.376 0.000 0.745 19 L CB -0.895 40.947 42.059 -0.362 0.000 0.894 19 L HN 0.221 nan 8.230 nan 0.000 0.432 20 A N -1.060 121.698 122.820 -0.104 0.000 1.902 20 A HA -0.159 4.168 4.320 0.010 0.000 0.217 20 A C 2.165 179.695 177.584 -0.089 0.000 1.181 20 A CA 1.637 53.634 52.037 -0.067 0.000 0.623 20 A CB -0.539 18.436 19.000 -0.041 0.000 0.818 20 A HN 0.541 nan 8.150 nan 0.000 0.443 21 E N -0.468 119.663 120.200 -0.114 0.000 2.152 21 E HA -0.082 4.274 4.350 0.010 0.000 0.192 21 E C 2.079 178.617 176.600 -0.103 0.000 0.983 21 E CA 1.445 57.783 56.400 -0.104 0.000 0.818 21 E CB -0.555 29.077 29.700 -0.112 0.000 0.758 21 E HN 0.610 nan 8.360 nan 0.000 0.467 22 T N 1.347 115.822 114.554 -0.131 0.000 2.777 22 T HA -0.101 4.255 4.350 0.010 0.000 0.266 22 T C 2.008 176.651 174.700 -0.095 0.000 1.040 22 T CA 1.413 63.444 62.100 -0.116 0.000 1.141 22 T CB -0.168 68.613 68.868 -0.144 0.000 0.868 22 T HN 0.241 nan 8.240 nan 0.000 0.444 23 A N 1.733 124.494 122.820 -0.098 0.000 1.877 23 A HA -0.128 4.199 4.320 0.010 0.000 0.216 23 A C 2.240 179.783 177.584 -0.069 0.000 1.186 23 A CA 1.987 53.972 52.037 -0.087 0.000 0.620 23 A CB -0.587 18.368 19.000 -0.076 0.000 0.822 23 A HN 0.473 nan 8.150 nan 0.000 0.443 24 K N -0.510 119.855 120.400 -0.059 0.000 2.032 24 K HA -0.263 4.063 4.320 0.010 0.000 0.209 24 K C 2.385 178.968 176.600 -0.028 0.000 1.048 24 K CA 1.884 58.147 56.287 -0.040 0.000 0.927 24 K CB -0.244 32.227 32.500 -0.047 0.000 0.712 24 K HN 0.652 nan 8.250 nan 0.000 0.441 25 Q N 0.250 120.027 119.800 -0.038 0.000 2.061 25 Q HA -0.247 4.099 4.340 0.010 0.000 0.204 25 Q C 2.159 178.149 176.000 -0.016 0.000 0.984 25 Q CA 1.631 57.418 55.803 -0.027 0.000 0.846 25 Q CB -0.102 28.613 28.738 -0.037 0.000 0.902 25 Q HN 0.098 nan 8.270 nan 0.000 0.421 26 R N 0.481 120.962 120.500 -0.032 0.000 2.081 26 R HA -0.063 4.283 4.340 0.010 0.000 0.235 26 R C 2.049 178.347 176.300 -0.003 0.000 1.131 26 R CA 1.754 57.838 56.100 -0.026 0.000 0.960 26 R CB -1.014 29.252 30.300 -0.057 0.000 0.856 26 R HN 0.407 nan 8.270 nan 0.000 0.436 27 A N 0.653 123.461 122.820 -0.020 0.000 1.892 27 A HA -0.225 4.101 4.320 0.010 0.000 0.218 27 A C 2.037 179.710 177.584 0.148 0.000 1.188 27 A CA 1.953 53.996 52.037 0.011 0.000 0.631 27 A CB -0.626 18.352 19.000 -0.037 0.000 0.822 27 A HN 0.553 nan 8.150 nan 0.000 0.447 28 E N -0.588 119.666 120.200 0.090 0.000 2.077 28 E HA -0.238 4.118 4.350 0.010 0.000 0.193 28 E C 2.301 178.943 176.600 0.069 0.000 0.989 28 E CA 1.390 57.839 56.400 0.082 0.000 0.800 28 E CB -0.213 29.510 29.700 0.039 0.000 0.746 28 E HN 0.733 nan 8.360 nan 0.000 0.452 29 Q N 0.176 120.008 119.800 0.052 0.000 2.124 29 Q HA -0.101 4.245 4.340 0.010 0.000 0.202 29 Q C 1.804 177.841 176.000 0.062 0.000 0.977 29 Q CA 0.860 56.688 55.803 0.042 0.000 0.850 29 Q CB 0.025 28.779 28.738 0.026 0.000 0.901 29 Q HN 0.316 nan 8.270 nan 0.000 0.429 30 L N -0.729 120.560 121.223 0.111 0.000 2.627 30 L HA 0.168 4.514 4.340 0.010 0.000 0.232 30 L C 0.927 177.883 176.870 0.143 0.000 1.150 30 L CA 0.313 55.247 54.840 0.156 0.000 0.917 30 L CB -0.021 42.178 42.059 0.234 0.000 1.104 30 L HN 0.381 nan 8.230 nan 0.000 0.445 31 G N -1.199 107.652 108.800 0.085 0.000 2.141 31 G HA2 -0.302 3.665 3.960 0.010 0.000 0.242 31 G HA3 -0.302 3.665 3.960 0.010 0.000 0.242 31 G C -0.075 174.748 174.900 -0.129 0.000 0.982 31 G CA -0.413 44.663 45.100 -0.041 0.000 0.662 31 G HN 0.302 nan 8.290 nan 0.000 0.527 32 Y N 0.599 120.903 120.300 0.007 0.000 2.376 32 Y HA 0.565 5.121 4.550 0.011 0.000 0.325 32 Y C 1.050 176.955 175.900 0.010 0.000 1.199 32 Y CA -0.730 57.378 58.100 0.012 0.000 1.206 32 Y CB 0.812 39.286 38.460 0.025 0.000 1.229 32 Y HN 0.193 nan 8.280 nan 0.000 0.480 33 E N 1.026 121.322 120.200 0.159 0.000 2.366 33 E HA 0.550 4.906 4.350 0.010 0.000 0.266 33 E C -0.976 175.724 176.600 0.166 0.000 1.051 33 E CA -0.336 56.131 56.400 0.112 0.000 0.884 33 E CB 0.809 30.538 29.700 0.049 0.000 1.006 33 E HN 0.632 nan 8.360 nan 0.000 0.417 34 A N 2.158 125.053 122.820 0.125 0.000 2.488 34 A HA 0.577 4.903 4.320 0.010 0.000 0.298 34 A C -0.917 176.716 177.584 0.081 0.000 1.044 34 A CA -0.677 51.440 52.037 0.134 0.000 0.693 34 A CB 1.955 20.998 19.000 0.072 0.000 1.272 34 A HN 0.462 nan 8.150 nan 0.000 0.402 35 T N 2.372 116.980 114.554 0.089 0.000 2.848 35 T HA 0.535 4.892 4.350 0.010 0.000 0.285 35 T C -0.351 174.181 174.700 -0.279 0.000 0.995 35 T CA -0.119 61.900 62.100 -0.136 0.000 0.970 35 T CB 0.853 69.606 68.868 -0.191 0.000 0.976 35 T HN 0.477 nan 8.240 nan 0.000 0.441 36 I N 3.141 123.501 120.570 -0.349 0.000 2.365 36 I HA 0.387 4.564 4.170 0.010 0.000 0.291 36 I C -0.814 174.969 176.117 -0.556 0.000 1.004 36 I CA -0.489 60.638 61.300 -0.289 0.000 1.311 36 I CB 0.663 38.558 38.000 -0.175 0.000 1.401 36 I HN 0.533 nan 8.210 nan 0.000 0.491 37 F N 3.941 123.729 119.950 -0.270 0.000 2.403 37 F HA 0.237 4.770 4.527 0.010 0.000 0.355 37 F C 0.198 175.762 175.800 -0.393 0.000 1.119 37 F CA -0.828 56.871 58.000 -0.501 0.000 1.007 37 F CB 1.007 39.571 39.000 -0.726 0.000 1.194 37 F HN 0.354 nan 8.300 nan 0.000 0.443 38 D N 1.867 122.179 120.400 -0.147 0.000 2.339 38 D HA 0.146 4.792 4.640 0.010 0.000 0.241 38 D C 0.658 177.084 176.300 0.209 0.000 1.183 38 D CA 0.203 54.210 54.000 0.013 0.000 0.859 38 D CB 1.361 42.174 40.800 0.023 0.000 1.067 38 D HN 0.399 nan 8.370 nan 0.000 0.484 39 S N 2.726 118.548 115.700 0.203 0.000 2.489 39 S HA -0.091 4.386 4.470 0.010 0.000 0.228 39 S C 0.579 175.271 174.600 0.152 0.000 0.995 39 S CA 0.117 58.485 58.200 0.280 0.000 0.934 39 S CB -0.157 63.184 63.200 0.234 0.000 0.771 39 S HN 0.694 nan 8.310 nan 0.000 0.522 40 Q N 0.821 120.679 119.800 0.097 0.000 2.468 40 Q HA -0.208 4.138 4.340 0.010 0.000 0.289 40 Q C -0.537 175.493 176.000 0.050 0.000 1.299 40 Q CA 0.300 56.142 55.803 0.066 0.000 0.838 40 Q CB -1.783 26.999 28.738 0.072 0.000 1.195 40 Q HN 0.432 nan 8.270 nan 0.000 0.456 41 N N -0.354 118.369 118.700 0.038 0.000 2.708 41 N HA -0.164 4.582 4.740 0.010 0.000 0.251 41 N C -0.934 174.597 175.510 0.035 0.000 1.123 41 N CA 1.797 54.867 53.050 0.034 0.000 0.739 41 N CB -0.457 38.056 38.487 0.043 0.000 1.113 41 N HN 0.588 nan 8.380 nan 0.000 0.561 42 D N -0.756 119.670 120.400 0.044 0.000 2.471 42 D HA 0.355 5.001 4.640 0.010 0.000 0.245 42 D C 0.847 177.170 176.300 0.039 0.000 1.116 42 D CA -0.279 53.741 54.000 0.033 0.000 0.853 42 D CB 0.830 41.646 40.800 0.026 0.000 1.123 42 D HN -0.049 nan 8.370 nan 0.000 0.540 43 T N 1.844 116.415 114.554 0.029 0.000 2.881 43 T HA -0.084 4.273 4.350 0.010 0.000 0.270 43 T C 1.758 176.460 174.700 0.003 0.000 1.068 43 T CA 1.359 63.475 62.100 0.027 0.000 1.131 43 T CB 0.150 69.025 68.868 0.013 0.000 0.871 43 T HN 0.519 nan 8.240 nan 0.000 0.479 44 A N 1.866 124.681 122.820 -0.009 0.000 1.898 44 A HA -0.076 4.250 4.320 0.010 0.000 0.216 44 A C 2.281 179.833 177.584 -0.053 0.000 1.181 44 A CA 1.322 53.343 52.037 -0.028 0.000 0.620 44 A CB -0.337 18.648 19.000 -0.024 0.000 0.819 44 A HN 0.435 nan 8.150 nan 0.000 0.442 45 K N -0.485 119.882 120.400 -0.056 0.000 2.057 45 K HA -0.152 4.174 4.320 0.010 0.000 0.206 45 K C 2.106 178.574 176.600 -0.221 0.000 1.050 45 K CA 1.322 57.514 56.287 -0.157 0.000 0.935 45 K CB -0.146 32.303 32.500 -0.085 0.000 0.715 45 K HN 0.695 nan 8.250 nan 0.000 0.439 46 E N 0.908 121.132 120.200 0.040 0.000 2.070 46 E HA -0.215 4.141 4.350 0.010 0.000 0.197 46 E C 1.767 178.468 176.600 0.167 0.000 1.004 46 E CA 1.690 58.224 56.400 0.224 0.000 0.805 46 E CB 0.086 29.925 29.700 0.232 0.000 0.744 46 E HN 0.132 nan 8.360 nan 0.000 0.451 47 S N 0.371 116.080 115.700 0.015 0.000 2.368 47 S HA -0.137 4.339 4.470 0.010 0.000 0.225 47 S C 2.047 176.652 174.600 0.009 0.000 1.030 47 S CA 0.958 59.144 58.200 -0.022 0.000 0.999 47 S CB -0.264 62.898 63.200 -0.065 0.000 0.844 47 S HN 0.502 nan 8.310 nan 0.000 0.459 48 A N 1.828 124.611 122.820 -0.062 0.000 1.933 48 A HA -0.184 4.142 4.320 0.010 0.000 0.218 48 A C 1.864 179.414 177.584 -0.058 0.000 1.175 48 A CA 1.501 53.487 52.037 -0.084 0.000 0.628 48 A CB -0.824 18.085 19.000 -0.151 0.000 0.814 48 A HN 0.505 nan 8.150 nan 0.000 0.444 49 H N -1.672 117.405 119.070 0.011 0.000 2.353 49 H HA -0.069 4.493 4.556 0.010 0.000 0.300 49 H C 1.924 177.063 175.328 -0.315 0.000 1.090 49 H CA 1.447 57.401 56.048 -0.157 0.000 1.327 49 H CB -0.644 29.031 29.762 -0.145 0.000 1.383 49 H HN 0.608 nan 8.280 nan 0.000 0.508 50 F N 1.445 121.285 119.950 -0.184 0.000 2.171 50 F HA -0.176 4.356 4.527 0.008 0.000 0.300 50 F C 2.259 177.958 175.800 -0.168 0.000 1.090 50 F CA 1.075 58.932 58.000 -0.239 0.000 1.293 50 F CB 0.091 38.954 39.000 -0.228 0.000 1.013 50 F HN 0.087 nan 8.300 nan 0.000 0.486 51 D N 0.235 120.671 120.400 0.059 0.000 2.092 51 D HA -0.205 4.441 4.640 0.010 0.000 0.193 51 D C 2.365 178.665 176.300 -0.001 0.000 0.994 51 D CA 1.592 55.606 54.000 0.022 0.000 0.828 51 D CB -0.790 40.020 40.800 0.017 0.000 0.963 51 D HN 0.262 nan 8.370 nan 0.000 0.450 52 A N 0.793 123.606 122.820 -0.011 0.000 1.908 52 A HA -0.162 4.164 4.320 0.010 0.000 0.218 52 A C 2.438 180.023 177.584 0.002 0.000 1.181 52 A CA 1.080 53.131 52.037 0.022 0.000 0.627 52 A CB -0.820 18.228 19.000 0.080 0.000 0.818 52 A HN 0.201 nan 8.150 nan 0.000 0.445 53 I N -0.516 119.936 120.570 -0.198 0.000 2.226 53 I HA -0.267 3.909 4.170 0.010 0.000 0.245 53 I C 2.312 178.432 176.117 0.005 0.000 1.100 53 I CA 1.353 62.502 61.300 -0.251 0.000 1.374 53 I CB -0.274 37.273 38.000 -0.755 0.000 1.057 53 I HN 0.312 nan 8.210 nan 0.000 0.413 54 I N 0.534 121.078 120.570 -0.043 0.000 2.179 54 I HA -0.293 3.883 4.170 0.010 0.000 0.242 54 I C 2.741 178.889 176.117 0.053 0.000 1.088 54 I CA 1.398 62.708 61.300 0.017 0.000 1.357 54 I CB -0.428 37.581 38.000 0.016 0.000 1.051 54 I HN 0.182 nan 8.210 nan 0.000 0.409 55 A N 0.510 123.361 122.820 0.052 0.000 1.933 55 A HA -0.122 4.205 4.320 0.010 0.000 0.218 55 A C 2.364 179.993 177.584 0.075 0.000 1.175 55 A CA 1.766 53.837 52.037 0.057 0.000 0.628 55 A CB -0.717 18.315 19.000 0.053 0.000 0.814 55 A HN 0.438 nan 8.150 nan 0.000 0.444 56 A N -1.432 121.464 122.820 0.126 0.000 2.238 56 A HA 0.409 4.735 4.320 0.010 0.000 0.208 56 A C 1.665 179.275 177.584 0.044 0.000 1.177 56 A CA 1.080 53.186 52.037 0.115 0.000 0.804 56 A CB -1.097 18.046 19.000 0.238 0.000 0.823 56 A HN 1.921 nan 8.150 nan 0.000 0.482 57 G N -1.193 107.658 108.800 0.085 0.000 2.314 57 G HA2 -0.293 3.674 3.960 0.010 0.000 0.292 57 G HA3 -0.293 3.674 3.960 0.010 0.000 0.292 57 G C -0.115 174.805 174.900 0.034 0.000 1.059 57 G CA 0.195 45.326 45.100 0.052 0.000 0.982 57 G HN 0.422 nan 8.290 nan 0.000 0.505 58 Y N -0.082 120.227 120.300 0.014 0.000 2.457 58 Y HA 0.179 4.735 4.550 0.010 0.000 0.341 58 Y C 1.755 177.681 175.900 0.043 0.000 1.240 58 Y CA 0.487 58.603 58.100 0.028 0.000 1.437 58 Y CB 0.604 39.056 38.460 -0.012 0.000 1.328 58 Y HN 0.251 nan 8.280 nan 0.000 0.588 59 D N 0.825 121.359 120.400 0.223 0.000 2.301 59 D HA 0.215 4.861 4.640 0.010 0.000 0.206 59 D C -0.015 176.399 176.300 0.190 0.000 0.979 59 D CA 0.777 54.893 54.000 0.195 0.000 0.874 59 D CB 0.448 41.385 40.800 0.228 0.000 0.968 59 D HN 0.461 nan 8.370 nan 0.000 0.510 60 A N 0.287 123.206 122.820 0.166 0.000 2.604 60 A HA 0.631 4.958 4.320 0.010 0.000 0.295 60 A C -1.527 176.096 177.584 0.065 0.000 1.067 60 A CA -0.580 51.534 52.037 0.129 0.000 0.683 60 A CB 1.358 20.413 19.000 0.091 0.000 1.281 60 A HN 0.004 nan 8.150 nan 0.000 0.407 61 I N 2.195 122.799 120.570 0.056 0.000 2.436 61 I HA 0.347 4.523 4.170 0.010 0.000 0.289 61 I C -0.865 175.321 176.117 0.115 0.000 1.010 61 I CA -0.595 60.684 61.300 -0.036 0.000 1.098 61 I CB 1.699 39.562 38.000 -0.228 0.000 1.266 61 I HN 0.405 nan 8.210 nan 0.000 0.434 62 I N 6.727 127.347 120.570 0.082 0.000 2.297 62 I HA 0.252 4.429 4.170 0.010 0.000 0.291 62 I C -0.656 175.595 176.117 0.222 0.000 1.033 62 I CA -0.251 61.132 61.300 0.139 0.000 1.253 62 I CB 0.526 38.548 38.000 0.035 0.000 1.396 62 I HN 0.335 nan 8.210 nan 0.000 0.476 63 F N 7.496 127.497 119.950 0.085 0.000 2.449 63 F HA 0.389 4.920 4.527 0.007 0.000 0.342 63 F C 0.041 175.908 175.800 0.112 0.000 1.127 63 F CA -1.170 56.893 58.000 0.106 0.000 0.975 63 F CB 1.207 40.313 39.000 0.176 0.000 1.146 63 F HN 0.459 nan 8.300 nan 0.000 0.444 64 N N 8.443 126.983 118.700 -0.267 0.000 2.621 64 N HA 0.301 5.048 4.740 0.010 0.000 0.237 64 N C -3.036 172.021 175.510 -0.754 0.000 0.997 64 N CA -1.753 51.057 53.050 -0.399 0.000 0.918 64 N CB 1.623 40.022 38.487 -0.147 0.000 1.122 64 N HN 0.228 nan 8.380 nan 0.000 0.510 65 P HA 0.063 nan 4.420 nan 0.000 0.271 65 P C 0.912 178.057 177.300 -0.259 0.000 1.216 65 P CA -0.048 62.569 63.100 -0.806 0.000 0.776 65 P CB 0.996 32.365 31.700 -0.552 0.000 0.881 66 T N -1.662 112.841 114.554 -0.085 0.000 2.951 66 T HA -0.043 4.313 4.350 0.010 0.000 0.268 66 T C 0.455 175.155 174.700 -0.001 0.000 1.073 66 T CA 0.888 62.978 62.100 -0.017 0.000 1.134 66 T CB -0.223 68.666 68.868 0.034 0.000 0.884 66 T HN 0.433 nan 8.240 nan 0.000 0.479 67 D N -0.267 120.134 120.400 0.001 0.000 2.764 67 D HA 0.523 5.169 4.640 0.010 0.000 0.227 67 D C 0.699 177.008 176.300 0.015 0.000 1.347 67 D CA -0.163 53.846 54.000 0.016 0.000 0.953 67 D CB 1.748 42.561 40.800 0.021 0.000 1.476 67 D HN 0.058 nan 8.370 nan 0.000 0.585 68 A N 3.448 126.278 122.820 0.016 0.000 2.024 68 A HA -0.156 4.170 4.320 0.010 0.000 0.220 68 A C 1.385 178.984 177.584 0.024 0.000 1.164 68 A CA 1.491 53.537 52.037 0.015 0.000 0.643 68 A CB 0.095 19.108 19.000 0.022 0.000 0.806 68 A HN 0.599 nan 8.150 nan 0.000 0.451 69 D N -1.323 119.089 120.400 0.021 0.000 2.490 69 D HA 0.029 4.675 4.640 0.010 0.000 0.244 69 D C 2.124 178.428 176.300 0.007 0.000 0.979 69 D CA 1.113 55.121 54.000 0.013 0.000 0.924 69 D CB -0.608 40.196 40.800 0.006 0.000 1.075 69 D HN 0.400 nan 8.370 nan 0.000 0.488 70 G N 0.673 109.477 108.800 0.006 0.000 2.443 70 G HA2 -0.164 3.802 3.960 0.010 0.000 0.219 70 G HA3 -0.164 3.802 3.960 0.010 0.000 0.219 70 G C 1.627 176.518 174.900 -0.015 0.000 1.131 70 G CA 0.527 45.623 45.100 -0.006 0.000 0.775 70 G HN 0.151 nan 8.290 nan 0.000 0.547 71 S N 0.271 115.983 115.700 0.020 0.000 2.561 71 S HA 0.103 4.580 4.470 0.010 0.000 0.225 71 S C 2.067 176.662 174.600 -0.007 0.000 0.977 71 S CA -0.014 58.215 58.200 0.049 0.000 0.926 71 S CB -0.066 63.279 63.200 0.241 0.000 0.769 71 S HN 0.400 nan 8.310 nan 0.000 0.533 72 I N 1.703 122.270 120.570 -0.005 0.000 2.286 72 I HA -0.213 3.964 4.170 0.010 0.000 0.248 72 I C 2.638 178.703 176.117 -0.086 0.000 1.115 72 I CA 1.131 62.419 61.300 -0.019 0.000 1.392 72 I CB -0.391 37.608 38.000 -0.001 0.000 1.065 72 I HN 0.295 nan 8.210 nan 0.000 0.418 73 A N 0.789 123.546 122.820 -0.106 0.000 1.969 73 A HA -0.171 4.155 4.320 0.010 0.000 0.218 73 A C 2.043 179.500 177.584 -0.212 0.000 1.169 73 A CA 1.499 53.463 52.037 -0.122 0.000 0.635 73 A CB -0.542 18.401 19.000 -0.095 0.000 0.810 73 A HN 0.399 nan 8.150 nan 0.000 0.445 74 N N 0.390 118.861 118.700 -0.381 0.000 2.084 74 N HA -0.128 4.618 4.740 0.010 0.000 0.190 74 N C 1.762 176.867 175.510 -0.675 0.000 1.030 74 N CA 1.719 54.299 53.050 -0.784 0.000 0.849 74 N CB -0.594 37.004 38.487 -1.481 0.000 1.012 74 N HN 0.282 nan 8.380 nan 0.000 0.423 75 V N 1.512 121.147 119.914 -0.465 0.000 2.295 75 V HA -0.222 3.904 4.120 0.010 0.000 0.246 75 V C 2.435 178.493 176.094 -0.061 0.000 1.049 75 V CA 1.557 63.763 62.300 -0.156 0.000 1.024 75 V CB -0.523 31.276 31.823 -0.040 0.000 0.648 75 V HN 0.234 nan 8.190 nan 0.000 0.447 76 K N 0.485 120.841 120.400 -0.074 0.000 2.044 76 K HA -0.198 4.128 4.320 0.010 0.000 0.210 76 K C 2.310 178.895 176.600 -0.025 0.000 1.049 76 K CA 1.706 57.969 56.287 -0.039 0.000 0.927 76 K CB -0.322 32.153 32.500 -0.042 0.000 0.713 76 K HN 0.298 nan 8.250 nan 0.000 0.443 77 R N -0.468 120.008 120.500 -0.041 0.000 2.081 77 R HA -0.103 4.243 4.340 0.010 0.000 0.235 77 R C 2.327 178.649 176.300 0.037 0.000 1.131 77 R CA 1.293 57.389 56.100 -0.005 0.000 0.960 77 R CB -0.467 29.824 30.300 -0.015 0.000 0.856 77 R HN 0.327 nan 8.270 nan 0.000 0.436 78 A N 1.385 124.253 122.820 0.080 0.000 1.902 78 A HA -0.203 4.124 4.320 0.010 0.000 0.217 78 A C 2.081 179.689 177.584 0.041 0.000 1.181 78 A CA 1.377 53.463 52.037 0.082 0.000 0.623 78 A CB -0.381 18.696 19.000 0.129 0.000 0.818 78 A HN 0.192 nan 8.150 nan 0.000 0.443 79 K N -0.157 120.258 120.400 0.026 0.000 2.002 79 K HA -0.207 4.119 4.320 0.010 0.000 0.209 79 K C 1.909 178.526 176.600 0.029 0.000 1.048 79 K CA 1.807 58.105 56.287 0.019 0.000 0.930 79 K CB -0.239 32.264 32.500 0.005 0.000 0.714 79 K HN 0.625 nan 8.250 nan 0.000 0.438 80 E N -0.172 120.042 120.200 0.022 0.000 2.130 80 E HA -0.197 4.160 4.350 0.010 0.000 0.196 80 E C 1.585 178.204 176.600 0.031 0.000 0.998 80 E CA 1.270 57.684 56.400 0.023 0.000 0.806 80 E CB -0.116 29.593 29.700 0.015 0.000 0.738 80 E HN 0.394 nan 8.360 nan 0.000 0.459 81 A N 0.127 122.968 122.820 0.034 0.000 2.238 81 A HA 0.270 4.596 4.320 0.010 0.000 0.208 81 A C 1.637 179.251 177.584 0.050 0.000 1.177 81 A CA 0.689 52.749 52.037 0.039 0.000 0.804 81 A CB -0.386 18.637 19.000 0.038 0.000 0.823 81 A HN 0.325 nan 8.150 nan 0.000 0.482 82 G N -0.675 108.158 108.800 0.056 0.000 2.160 82 G HA2 -0.227 3.739 3.960 0.010 0.000 0.251 82 G HA3 -0.227 3.739 3.960 0.010 0.000 0.251 82 G C 0.002 174.959 174.900 0.094 0.000 1.008 82 G CA 0.376 45.523 45.100 0.078 0.000 0.724 82 G HN 0.542 nan 8.290 nan 0.000 0.514 83 I N 2.354 122.966 120.570 0.069 0.000 2.328 83 I HA 0.280 4.457 4.170 0.010 0.000 0.287 83 I C -1.747 174.385 176.117 0.026 0.000 1.012 83 I CA -2.366 58.973 61.300 0.066 0.000 1.195 83 I CB 1.560 39.582 38.000 0.036 0.000 1.350 83 I HN -0.084 nan 8.210 nan 0.000 0.464 84 P HA 0.126 nan 4.420 nan 0.000 0.271 84 P C -0.659 176.554 177.300 -0.144 0.000 1.216 84 P CA -0.066 62.930 63.100 -0.174 0.000 0.776 84 P CB 1.560 33.040 31.700 -0.367 0.000 0.881 85 V N 4.101 123.821 119.914 -0.324 0.000 2.540 85 V HA 0.412 4.538 4.120 0.010 0.000 0.302 85 V C -0.349 175.506 176.094 -0.399 0.000 1.035 85 V CA -0.356 61.854 62.300 -0.150 0.000 0.873 85 V CB 1.138 32.950 31.823 -0.019 0.000 0.992 85 V HN 0.352 nan 8.190 nan 0.000 0.428 86 F N 2.645 122.610 119.950 0.026 0.000 2.460 86 F HA 0.470 5.002 4.527 0.009 0.000 0.341 86 F C 0.352 176.217 175.800 0.108 0.000 1.130 86 F CA -0.465 57.554 58.000 0.032 0.000 0.962 86 F CB 1.320 40.295 39.000 -0.040 0.000 1.171 86 F HN 0.353 nan 8.300 nan 0.000 0.436 87 C N 3.272 122.719 119.300 0.244 0.000 2.463 87 C HA 0.671 5.137 4.460 0.010 0.000 0.380 87 C C 0.162 175.273 174.990 0.202 0.000 1.264 87 C CA -0.796 58.357 59.018 0.224 0.000 2.161 87 C CB 0.915 28.779 27.740 0.208 0.000 2.515 87 C HN 0.648 nan 8.230 nan 0.000 0.565 88 V N 3.367 123.379 119.914 0.163 0.000 2.638 88 V HA 0.448 4.574 4.120 0.010 0.000 0.306 88 V C 0.298 176.521 176.094 0.215 0.000 1.052 88 V CA 0.715 63.115 62.300 0.167 0.000 0.885 88 V CB 1.669 33.556 31.823 0.105 0.000 0.999 88 V HN 1.131 nan 8.190 nan 0.000 0.424 89 D N 3.907 124.491 120.400 0.306 0.000 2.719 89 D HA -0.228 4.418 4.640 0.010 0.000 0.170 89 D C 0.361 176.780 176.300 0.198 0.000 1.631 89 D CA 2.313 56.521 54.000 0.346 0.000 1.883 89 D CB -0.433 40.646 40.800 0.466 0.000 1.378 89 D HN 0.698 nan 8.370 nan 0.000 0.448 90 R N -0.264 120.293 120.500 0.094 0.000 2.750 90 R HA 0.712 5.058 4.340 0.010 0.000 0.281 90 R C 0.321 176.563 176.300 -0.096 0.000 0.972 90 R CA -0.421 55.615 56.100 -0.107 0.000 0.912 90 R CB 2.158 32.408 30.300 -0.083 0.000 1.187 90 R HN 0.128 nan 8.270 nan 0.000 0.464 91 G N 1.550 110.190 108.800 -0.267 0.000 2.552 91 G HA2 0.631 4.597 3.960 0.010 0.000 0.318 91 G HA3 0.631 4.597 3.960 0.010 0.000 0.318 91 G C -0.317 174.575 174.900 -0.014 0.000 1.240 91 G CA -0.829 44.258 45.100 -0.022 0.000 1.002 91 G HN 0.587 nan 8.290 nan 0.000 0.493 92 I N -2.484 118.125 120.570 0.065 0.000 2.693 92 I HA 0.474 4.650 4.170 0.010 0.000 0.303 92 I C -0.745 175.410 176.117 0.063 0.000 1.025 92 I CA -1.352 59.984 61.300 0.060 0.000 1.086 92 I CB 2.337 40.394 38.000 0.095 0.000 1.268 92 I HN 0.111 nan 8.210 nan 0.000 0.440 93 N N 3.927 122.654 118.700 0.045 0.000 3.331 93 N HA 0.484 5.230 4.740 0.010 0.000 0.303 93 N C -0.198 175.334 175.510 0.038 0.000 1.326 93 N CA -0.030 53.045 53.050 0.040 0.000 1.207 93 N CB 0.704 39.206 38.487 0.025 0.000 1.477 93 N HN 0.814 nan 8.380 nan 0.000 0.541 94 A N 0.494 123.344 122.820 0.049 0.000 3.891 94 A HA 0.858 5.185 4.320 0.010 0.000 0.173 94 A C -0.106 177.505 177.584 0.045 0.000 0.735 94 A CA -0.264 51.797 52.037 0.041 0.000 0.892 94 A CB 1.542 20.566 19.000 0.040 0.000 1.601 94 A HN 0.319 nan 8.150 nan 0.000 0.796 95 R N -4.594 115.931 120.500 0.041 0.000 3.000 95 R HA 0.439 4.786 4.340 0.010 0.000 0.280 95 R C 0.621 176.941 176.300 0.033 0.000 0.950 95 R CA 0.072 56.199 56.100 0.046 0.000 0.822 95 R CB 0.268 30.597 30.300 0.049 0.000 1.445 95 R HN 2.131 nan 8.270 nan 0.000 0.492 96 G N 0.301 109.119 108.800 0.031 0.000 2.530 96 G HA2 -0.370 3.597 3.960 0.010 0.000 0.247 96 G HA3 -0.370 3.597 3.960 0.010 0.000 0.247 96 G C 0.736 175.638 174.900 0.003 0.000 1.067 96 G CA 1.064 46.177 45.100 0.022 0.000 0.650 96 G HN 0.313 nan 8.290 nan 0.000 0.531 97 L N 0.682 121.907 121.223 0.004 0.000 2.109 97 L HA 0.372 4.719 4.340 0.010 0.000 0.207 97 L C 1.977 178.825 176.870 -0.037 0.000 1.086 97 L CA 1.036 55.871 54.840 -0.008 0.000 0.760 97 L CB -0.426 41.637 42.059 0.007 0.000 0.910 97 L HN 0.555 nan 8.230 nan 0.000 0.437 98 A N -0.590 122.211 122.820 -0.031 0.000 2.305 98 A HA 0.410 4.736 4.320 0.010 0.000 0.322 98 A C 1.014 178.494 177.584 -0.173 0.000 1.187 98 A CA -0.510 51.469 52.037 -0.097 0.000 0.825 98 A CB 1.343 20.348 19.000 0.008 0.000 1.164 98 A HN -0.064 nan 8.150 nan 0.000 0.498 99 V N 1.410 121.065 119.914 -0.433 0.000 2.343 99 V HA 0.066 4.193 4.120 0.010 0.000 0.247 99 V C 1.290 177.316 176.094 -0.112 0.000 1.051 99 V CA 2.352 64.414 62.300 -0.396 0.000 1.036 99 V CB -0.977 30.271 31.823 -0.957 0.000 0.654 99 V HN 1.185 nan 8.190 nan 0.000 0.451 100 A N -0.995 121.765 122.820 -0.101 0.000 2.604 100 A HA 0.717 5.044 4.320 0.010 0.000 0.295 100 A C -1.237 176.447 177.584 0.167 0.000 1.067 100 A CA -0.651 51.489 52.037 0.170 0.000 0.683 100 A CB 1.414 20.683 19.000 0.449 0.000 1.281 100 A HN 0.274 nan 8.150 nan 0.000 0.407 101 Q N 0.854 120.758 119.800 0.174 0.000 2.310 101 Q HA 0.623 4.970 4.340 0.010 0.000 0.270 101 Q C -1.440 174.567 176.000 0.013 0.000 1.025 101 Q CA -0.233 55.675 55.803 0.175 0.000 0.772 101 Q CB 2.348 31.258 28.738 0.287 0.000 1.253 101 Q HN 0.621 nan 8.270 nan 0.000 0.450 102 I N 3.765 124.356 120.570 0.034 0.000 2.382 102 I HA 0.483 4.659 4.170 0.010 0.000 0.286 102 I C -0.809 175.339 176.117 0.052 0.000 1.002 102 I CA -0.773 60.473 61.300 -0.091 0.000 1.135 102 I CB 0.436 38.364 38.000 -0.119 0.000 1.288 102 I HN 0.561 nan 8.210 nan 0.000 0.448 103 Y N 1.792 122.159 120.300 0.112 0.000 2.725 103 Y HA 0.638 5.196 4.550 0.014 0.000 0.333 103 Y C -0.353 175.644 175.900 0.162 0.000 1.242 103 Y CA -1.359 56.825 58.100 0.139 0.000 1.059 103 Y CB 0.466 39.002 38.460 0.127 0.000 1.306 103 Y HN 0.300 nan 8.280 nan 0.000 0.454 104 S N 0.547 116.516 115.700 0.447 0.000 2.589 104 S HA 0.006 4.482 4.470 0.010 0.000 0.265 104 S C -0.377 174.464 174.600 0.402 0.000 1.342 104 S CA -0.275 58.148 58.200 0.371 0.000 1.005 104 S CB 0.194 63.606 63.200 0.353 0.000 0.909 104 S HN 0.680 nan 8.310 nan 0.000 0.555 105 D N 1.258 121.872 120.400 0.356 0.000 2.551 105 D HA 0.115 4.761 4.640 0.010 0.000 0.223 105 D C 0.666 177.218 176.300 0.419 0.000 1.144 105 D CA -0.053 54.171 54.000 0.372 0.000 1.025 105 D CB -0.566 40.441 40.800 0.346 0.000 1.085 105 D HN 0.301 nan 8.370 nan 0.000 0.506 106 N N 1.538 120.458 118.700 0.365 0.000 2.270 106 N HA -0.197 4.549 4.740 0.010 0.000 0.181 106 N C 1.432 177.113 175.510 0.285 0.000 1.016 106 N CA 0.539 53.756 53.050 0.278 0.000 0.870 106 N CB -0.172 38.364 38.487 0.080 0.000 0.979 106 N HN 0.516 nan 8.380 nan 0.000 0.431 107 Y N 0.726 121.157 120.300 0.218 0.000 2.128 107 Y HA -0.282 4.276 4.550 0.013 0.000 0.284 107 Y C 2.467 178.514 175.900 0.245 0.000 1.154 107 Y CA 1.617 59.843 58.100 0.209 0.000 1.149 107 Y CB -0.558 38.018 38.460 0.195 0.000 0.976 107 Y HN 0.097 nan 8.280 nan 0.000 0.505 108 Y N -0.028 120.454 120.300 0.303 0.000 2.242 108 Y HA -0.091 4.467 4.550 0.013 0.000 0.291 108 Y C 2.436 178.417 175.900 0.136 0.000 1.137 108 Y CA 1.224 59.444 58.100 0.200 0.000 1.181 108 Y CB -0.677 37.909 38.460 0.210 0.000 0.989 108 Y HN 0.149 nan 8.280 nan 0.000 0.527 109 G N -0.160 108.725 108.800 0.142 0.000 2.446 109 G HA2 -0.311 3.655 3.960 0.010 0.000 0.217 109 G HA3 -0.311 3.655 3.960 0.010 0.000 0.217 109 G C 1.826 176.800 174.900 0.122 0.000 1.168 109 G CA 0.849 46.027 45.100 0.130 0.000 0.771 109 G HN 0.582 nan 8.290 nan 0.000 0.551 110 G N 0.301 109.192 108.800 0.152 0.000 2.440 110 G HA2 -0.163 3.803 3.960 0.010 0.000 0.218 110 G HA3 -0.163 3.803 3.960 0.010 0.000 0.218 110 G C 1.794 176.537 174.900 -0.261 0.000 1.154 110 G CA 1.324 46.391 45.100 -0.054 0.000 0.767 110 G HN 0.350 nan 8.290 nan 0.000 0.552 111 V N 0.938 120.683 119.914 -0.282 0.000 2.295 111 V HA -0.120 4.006 4.120 0.010 0.000 0.246 111 V C 2.917 178.842 176.094 -0.282 0.000 1.049 111 V CA 1.451 63.586 62.300 -0.276 0.000 1.024 111 V CB -0.506 31.246 31.823 -0.118 0.000 0.648 111 V HN 0.345 nan 8.190 nan 0.000 0.447 112 L N -1.163 119.846 121.223 -0.356 0.000 2.081 112 L HA -0.259 4.088 4.340 0.010 0.000 0.212 112 L C 2.486 179.231 176.870 -0.208 0.000 1.080 112 L CA 1.893 56.541 54.840 -0.321 0.000 0.754 112 L CB -0.462 41.334 42.059 -0.440 0.000 0.893 112 L HN 0.382 nan 8.230 nan 0.000 0.433 113 M N -0.153 119.314 119.600 -0.223 0.000 2.236 113 M HA 0.030 4.516 4.480 0.010 0.000 0.266 113 M C 2.037 178.167 176.300 -0.283 0.000 1.070 113 M CA 1.646 56.842 55.300 -0.172 0.000 1.137 113 M CB -0.802 31.670 32.600 -0.213 0.000 1.378 113 M HN 0.093 nan 8.290 nan 0.000 0.426 114 G N -0.196 108.303 108.800 -0.501 0.000 2.476 114 G HA2 -0.256 3.711 3.960 0.010 0.000 0.218 114 G HA3 -0.256 3.711 3.960 0.010 0.000 0.218 114 G C 1.426 175.978 174.900 -0.580 0.000 1.164 114 G CA 1.205 45.758 45.100 -0.912 0.000 0.768 114 G HN 0.588 nan 8.290 nan 0.000 0.560 115 E N -0.780 119.206 120.200 -0.357 0.000 2.058 115 E HA -0.205 4.151 4.350 0.010 0.000 0.194 115 E C 2.186 178.684 176.600 -0.171 0.000 0.997 115 E CA 1.319 57.576 56.400 -0.237 0.000 0.801 115 E CB -0.288 29.340 29.700 -0.119 0.000 0.746 115 E HN 0.559 nan 8.360 nan 0.000 0.450 116 Y N 0.163 120.351 120.300 -0.187 0.000 2.314 116 Y HA -0.181 4.375 4.550 0.010 0.000 0.293 116 Y C 1.924 177.773 175.900 -0.085 0.000 1.129 116 Y CA 1.007 59.059 58.100 -0.079 0.000 1.201 116 Y CB -0.237 38.219 38.460 -0.006 0.000 0.999 116 Y HN 0.023 nan 8.280 nan 0.000 0.541 117 F N -0.410 119.253 119.950 -0.479 0.000 2.043 117 F HA -0.300 4.234 4.527 0.011 0.000 0.297 117 F C 2.216 177.597 175.800 -0.698 0.000 1.121 117 F CA 2.267 59.742 58.000 -0.874 0.000 1.199 117 F CB -0.800 37.611 39.000 -0.981 0.000 0.968 117 F HN -0.137 nan 8.300 nan 0.000 0.478 118 V N 1.039 120.582 119.914 -0.619 0.000 2.233 118 V HA -0.390 3.737 4.120 0.010 0.000 0.247 118 V C 2.465 178.339 176.094 -0.366 0.000 1.050 118 V CA 2.516 64.410 62.300 -0.676 0.000 1.010 118 V CB -0.902 30.377 31.823 -0.908 0.000 0.637 118 V HN 0.399 nan 8.190 nan 0.000 0.444 119 K N -0.485 119.704 120.400 -0.352 0.000 2.001 119 K HA -0.272 4.054 4.320 0.010 0.000 0.214 119 K C 2.184 178.606 176.600 -0.297 0.000 1.050 119 K CA 2.369 58.495 56.287 -0.268 0.000 0.934 119 K CB -0.472 31.898 32.500 -0.217 0.000 0.718 119 K HN 0.333 nan 8.250 nan 0.000 0.443 120 F N 1.463 121.045 119.950 -0.612 0.000 2.120 120 F HA -0.183 4.350 4.527 0.010 0.000 0.300 120 F C 1.746 177.312 175.800 -0.390 0.000 1.095 120 F CA 1.562 59.220 58.000 -0.570 0.000 1.249 120 F CB 0.002 38.603 39.000 -0.665 0.000 0.995 120 F HN 0.034 nan 8.300 nan 0.000 0.480 121 L N -0.635 120.533 121.223 -0.093 0.000 2.249 121 L HA -0.087 4.259 4.340 0.010 0.000 0.207 121 L C 2.363 179.246 176.870 0.022 0.000 1.090 121 L CA 0.485 55.341 54.840 0.027 0.000 0.802 121 L CB -0.535 41.571 42.059 0.080 0.000 0.947 121 L HN -0.103 nan 8.230 nan 0.000 0.453 122 K N 0.262 120.664 120.400 0.004 0.000 2.148 122 K HA -0.180 4.147 4.320 0.010 0.000 0.204 122 K C 1.889 178.424 176.600 -0.109 0.000 1.050 122 K CA 0.970 57.247 56.287 -0.016 0.000 0.942 122 K CB -0.197 32.304 32.500 0.001 0.000 0.724 122 K HN 0.291 nan 8.250 nan 0.000 0.446 123 E N 1.210 121.285 120.200 -0.207 0.000 2.106 123 E HA -0.170 4.186 4.350 0.010 0.000 0.192 123 E C 1.382 177.769 176.600 -0.356 0.000 0.984 123 E CA 1.061 57.296 56.400 -0.275 0.000 0.806 123 E CB 0.308 29.798 29.700 -0.350 0.000 0.750 123 E HN 0.023 nan 8.360 nan 0.000 0.458 124 K N -0.220 119.885 120.400 -0.491 0.000 2.167 124 K HA -0.058 4.268 4.320 0.010 0.000 0.203 124 K C 0.235 176.361 176.600 -0.791 0.000 1.052 124 K CA 0.645 56.499 56.287 -0.723 0.000 0.956 124 K CB 0.096 32.026 32.500 -0.951 0.000 0.735 124 K HN 0.179 nan 8.250 nan 0.000 0.451 125 Y N 0.173 120.436 120.300 -0.063 0.000 2.511 125 Y HA 0.251 4.807 4.550 0.010 0.000 0.356 125 Y C -1.936 173.923 175.900 -0.069 0.000 1.002 125 Y CA -2.541 55.531 58.100 -0.045 0.000 1.127 125 Y CB 1.087 39.530 38.460 -0.028 0.000 1.137 125 Y HN -0.016 nan 8.280 nan 0.000 0.652 126 P HA -0.092 nan 4.420 nan 0.000 0.217 126 P C 0.671 177.976 177.300 0.008 0.000 1.151 126 P CA 1.585 64.682 63.100 -0.004 0.000 0.828 126 P CB 0.578 32.261 31.700 -0.028 0.000 0.788 127 D N -0.643 119.771 120.400 0.023 0.000 2.346 127 D HA 0.101 4.747 4.640 0.010 0.000 0.206 127 D C 0.898 177.202 176.300 0.006 0.000 1.001 127 D CA 0.136 54.144 54.000 0.013 0.000 0.871 127 D CB -0.325 40.485 40.800 0.017 0.000 0.943 127 D HN 0.064 nan 8.370 nan 0.000 0.518 128 A N 1.343 124.172 122.820 0.015 0.000 2.567 128 A HA -0.045 4.281 4.320 0.010 0.000 0.240 128 A C 1.401 178.950 177.584 -0.058 0.000 1.053 128 A CA 0.225 52.247 52.037 -0.026 0.000 0.755 128 A CB 0.563 19.532 19.000 -0.051 0.000 0.978 128 A HN -0.085 nan 8.150 nan 0.000 0.507 129 K N 1.023 121.391 120.400 -0.052 0.000 2.211 129 K HA 0.067 4.394 4.320 0.010 0.000 0.201 129 K C 0.212 176.773 176.600 -0.066 0.000 1.052 129 K CA 1.414 57.672 56.287 -0.048 0.000 0.973 129 K CB 0.202 32.686 32.500 -0.028 0.000 0.766 129 K HN 0.813 nan 8.250 nan 0.000 0.466 130 E N -0.230 119.923 120.200 -0.079 0.000 2.272 130 E HA 0.349 4.705 4.350 0.010 0.000 0.269 130 E C -1.125 175.394 176.600 -0.134 0.000 0.877 130 E CA -0.430 55.917 56.400 -0.087 0.000 0.755 130 E CB 2.100 31.777 29.700 -0.038 0.000 1.192 130 E HN 0.030 nan 8.360 nan 0.000 0.422 131 I N 4.751 125.215 120.570 -0.176 0.000 2.388 131 I HA 0.275 4.451 4.170 0.010 0.000 0.281 131 I C -2.370 173.826 176.117 0.132 0.000 1.046 131 I CA -2.148 59.080 61.300 -0.120 0.000 1.187 131 I CB 0.879 38.708 38.000 -0.286 0.000 1.351 131 I HN 0.141 nan 8.210 nan 0.000 0.472 132 P HA 0.241 nan 4.420 nan 0.000 0.279 132 P C -1.349 176.131 177.300 0.300 0.000 1.239 132 P CA 0.011 63.198 63.100 0.146 0.000 0.789 132 P CB 0.507 32.238 31.700 0.051 0.000 0.933 133 Y N 0.044 120.475 120.300 0.218 0.000 2.670 133 Y HA 0.840 5.397 4.550 0.010 0.000 0.334 133 Y C -1.749 174.262 175.900 0.186 0.000 1.185 133 Y CA -1.777 56.493 58.100 0.283 0.000 1.053 133 Y CB 0.646 39.431 38.460 0.542 0.000 1.298 133 Y HN 0.515 nan 8.280 nan 0.000 0.459 134 A N 1.222 124.252 122.820 0.349 0.000 2.374 134 A HA 0.668 4.995 4.320 0.010 0.000 0.317 134 A C -1.429 176.320 177.584 0.275 0.000 1.094 134 A CA -0.763 51.368 52.037 0.157 0.000 0.765 134 A CB 1.769 20.819 19.000 0.085 0.000 1.268 134 A HN 0.826 nan 8.150 nan 0.000 0.438 135 E N 1.831 122.111 120.200 0.134 0.000 2.187 135 E HA 0.586 4.942 4.350 0.010 0.000 0.268 135 E C -1.634 174.885 176.600 -0.134 0.000 0.896 135 E CA -0.503 55.908 56.400 0.019 0.000 0.766 135 E CB 1.129 30.915 29.700 0.143 0.000 1.142 135 E HN 0.624 nan 8.360 nan 0.000 0.408 136 L N 5.730 126.776 121.223 -0.294 0.000 2.265 136 L HA 0.387 4.733 4.340 0.010 0.000 0.289 136 L C -0.225 176.372 176.870 -0.454 0.000 1.033 136 L CA -0.670 53.987 54.840 -0.306 0.000 0.814 136 L CB 0.838 42.743 42.059 -0.257 0.000 1.203 136 L HN 0.509 nan 8.230 nan 0.000 0.423 137 L N 2.292 123.271 121.223 -0.406 0.000 2.399 137 L HA 0.458 4.804 4.340 0.010 0.000 0.266 137 L C 1.172 177.643 176.870 -0.665 0.000 1.114 137 L CA -0.206 54.309 54.840 -0.540 0.000 0.804 137 L CB 1.228 42.985 42.059 -0.504 0.000 1.146 137 L HN 0.656 nan 8.230 nan 0.000 0.451 138 G N 1.907 110.133 108.800 -0.958 0.000 2.486 138 G HA2 0.302 4.268 3.960 0.010 0.000 0.272 138 G HA3 0.302 4.268 3.960 0.010 0.000 0.272 138 G C 0.029 174.195 174.900 -1.223 0.000 1.426 138 G CA -0.804 43.255 45.100 -1.735 0.000 1.058 138 G HN 0.482 nan 8.290 nan 0.000 0.531 139 I N 0.870 120.666 120.570 -1.291 0.000 2.668 139 I HA -0.048 4.129 4.170 0.010 0.000 0.285 139 I C 1.411 177.297 176.117 -0.386 0.000 1.168 139 I CA 0.035 61.029 61.300 -0.511 0.000 1.424 139 I CB 0.858 38.755 38.000 -0.172 0.000 1.377 139 I HN 0.313 nan 8.210 nan 0.000 0.560 140 L N 4.760 125.854 121.223 -0.215 0.000 2.275 140 L HA -0.128 4.219 4.340 0.010 0.000 0.215 140 L C 2.133 179.113 176.870 0.183 0.000 1.119 140 L CA 0.952 55.782 54.840 -0.017 0.000 0.790 140 L CB -0.466 41.668 42.059 0.125 0.000 0.919 140 L HN 0.807 nan 8.230 nan 0.000 0.443 141 S N -0.930 114.813 115.700 0.071 0.000 2.605 141 S HA 0.336 4.812 4.470 0.010 0.000 0.217 141 S C 0.695 175.341 174.600 0.077 0.000 0.958 141 S CA -0.218 58.038 58.200 0.092 0.000 0.919 141 S CB 0.014 63.243 63.200 0.048 0.000 0.780 141 S HN 0.191 nan 8.310 nan 0.000 0.507 142 A N 1.136 123.991 122.820 0.059 0.000 2.271 142 A HA 0.534 4.860 4.320 0.010 0.000 0.317 142 A C 0.921 178.548 177.584 0.072 0.000 1.245 142 A CA -0.736 51.338 52.037 0.063 0.000 0.857 142 A CB 0.678 19.765 19.000 0.144 0.000 1.175 142 A HN 0.336 nan 8.150 nan 0.000 0.512 143 Q N 1.937 121.766 119.800 0.049 0.000 2.096 143 Q HA -0.190 4.157 4.340 0.010 0.000 0.208 143 Q C -0.724 175.299 176.000 0.038 0.000 0.993 143 Q CA 2.490 58.326 55.803 0.056 0.000 0.862 143 Q CB -0.969 27.721 28.738 -0.081 0.000 0.915 143 Q HN 0.660 nan 8.270 nan 0.000 0.416 144 P HA -0.144 nan 4.420 nan 0.000 0.217 144 P C 1.028 178.271 177.300 -0.094 0.000 1.148 144 P CA 1.369 64.424 63.100 -0.075 0.000 0.828 144 P CB -0.087 31.535 31.700 -0.131 0.000 0.783 145 T N -1.854 112.615 114.554 -0.141 0.000 2.684 145 T HA -0.189 4.167 4.350 0.010 0.000 0.267 145 T C 1.350 175.766 174.700 -0.473 0.000 1.036 145 T CA 1.579 63.402 62.100 -0.462 0.000 1.148 145 T CB -0.869 67.490 68.868 -0.847 0.000 0.863 145 T HN 0.253 nan 8.240 nan 0.000 0.436 146 W N 1.117 122.411 121.300 -0.010 0.000 2.494 146 W HA 0.070 4.735 4.660 0.009 0.000 0.286 146 W C 2.235 178.816 176.519 0.103 0.000 1.218 146 W CA -0.169 57.201 57.345 0.042 0.000 1.313 146 W CB -0.207 29.273 29.460 0.033 0.000 1.105 146 W HN 0.150 nan 8.180 nan 0.000 0.561 147 D N 0.345 120.917 120.400 0.286 0.000 2.104 147 D HA -0.156 4.490 4.640 0.010 0.000 0.194 147 D C 2.014 178.437 176.300 0.205 0.000 0.994 147 D CA 1.453 55.632 54.000 0.299 0.000 0.830 147 D CB -0.369 40.568 40.800 0.228 0.000 0.959 147 D HN 0.182 nan 8.370 nan 0.000 0.452 148 R N 0.157 120.702 120.500 0.075 0.000 2.062 148 R HA -0.005 4.342 4.340 0.010 0.000 0.229 148 R C 2.452 178.887 176.300 0.226 0.000 1.128 148 R CA 1.116 57.263 56.100 0.078 0.000 0.960 148 R CB -0.411 29.828 30.300 -0.102 0.000 0.855 148 R HN 0.006 nan 8.270 nan 0.000 0.432 149 S N 0.818 116.651 115.700 0.223 0.000 2.356 149 S HA -0.123 4.353 4.470 0.010 0.000 0.223 149 S C 1.659 176.492 174.600 0.389 0.000 1.032 149 S CA 1.333 59.744 58.200 0.353 0.000 1.005 149 S CB -0.204 63.159 63.200 0.272 0.000 0.867 149 S HN 0.273 nan 8.310 nan 0.000 0.449 150 N N 1.171 120.080 118.700 0.348 0.000 2.104 150 N HA -0.060 4.686 4.740 0.010 0.000 0.190 150 N C 1.821 177.373 175.510 0.070 0.000 1.024 150 N CA 1.410 54.654 53.050 0.324 0.000 0.853 150 N CB -1.185 37.559 38.487 0.428 0.000 1.008 150 N HN 0.542 nan 8.380 nan 0.000 0.424 151 G N -0.124 108.503 108.800 -0.288 0.000 2.394 151 G HA2 -0.209 3.757 3.960 0.010 0.000 0.215 151 G HA3 -0.209 3.757 3.960 0.010 0.000 0.215 151 G C 1.436 176.093 174.900 -0.405 0.000 1.165 151 G CA 0.189 44.794 45.100 -0.825 0.000 0.784 151 G HN 0.292 nan 8.290 nan 0.000 0.535 152 F N 1.246 120.917 119.950 -0.464 0.000 2.069 152 F HA -0.148 4.384 4.527 0.009 0.000 0.298 152 F C 2.715 178.181 175.800 -0.557 0.000 1.113 152 F CA 2.056 59.633 58.000 -0.705 0.000 1.214 152 F CB -0.204 38.126 39.000 -1.115 0.000 0.978 152 F HN 0.173 nan 8.300 nan 0.000 0.474 153 H N -0.285 118.717 119.070 -0.113 0.000 2.423 153 H HA -0.092 4.470 4.556 0.010 0.000 0.297 153 H C 2.653 177.905 175.328 -0.126 0.000 1.075 153 H CA 1.469 57.457 56.048 -0.099 0.000 1.342 153 H CB -0.827 29.005 29.762 0.116 0.000 1.395 153 H HN 0.412 nan 8.280 nan 0.000 0.530 154 S N 0.341 116.048 115.700 0.011 0.000 2.407 154 S HA -0.130 4.346 4.470 0.010 0.000 0.235 154 S C 2.239 176.814 174.600 -0.040 0.000 1.036 154 S CA 1.683 59.896 58.200 0.022 0.000 1.013 154 S CB -0.811 62.424 63.200 0.059 0.000 0.820 154 S HN 0.117 nan 8.310 nan 0.000 0.476 155 V N 0.716 120.521 119.914 -0.181 0.000 2.403 155 V HA 0.047 4.173 4.120 0.010 0.000 0.239 155 V C 2.631 178.652 176.094 -0.123 0.000 1.041 155 V CA 1.170 63.373 62.300 -0.161 0.000 1.051 155 V CB -0.472 31.163 31.823 -0.313 0.000 0.704 155 V HN 0.446 nan 8.190 nan 0.000 0.472 156 V N 0.526 120.176 119.914 -0.441 0.000 2.515 156 V HA -0.206 3.921 4.120 0.010 0.000 0.250 156 V C 2.121 178.224 176.094 0.016 0.000 1.058 156 V CA 1.887 63.923 62.300 -0.440 0.000 1.064 156 V CB -0.723 30.458 31.823 -1.070 0.000 0.675 156 V HN 0.544 nan 8.190 nan 0.000 0.461 157 D N -0.050 120.388 120.400 0.064 0.000 2.263 157 D HA -0.160 4.486 4.640 0.010 0.000 0.208 157 D C 2.237 178.610 176.300 0.121 0.000 0.971 157 D CA 0.886 54.976 54.000 0.150 0.000 0.867 157 D CB -0.204 40.674 40.800 0.130 0.000 0.929 157 D HN 0.537 nan 8.370 nan 0.000 0.492 158 Q N -0.831 119.023 119.800 0.089 0.000 2.436 158 Q HA -0.069 4.278 4.340 0.010 0.000 0.209 158 Q C -0.114 175.750 176.000 -0.226 0.000 0.965 158 Q CA 0.562 56.314 55.803 -0.086 0.000 0.910 158 Q CB 0.135 28.751 28.738 -0.203 0.000 0.980 158 Q HN 0.426 nan 8.270 nan 0.000 0.491 159 Y N -0.162 120.203 120.300 0.109 0.000 2.712 159 Y HA 0.239 4.795 4.550 0.010 0.000 0.328 159 Y C -1.842 174.227 175.900 0.282 0.000 0.995 159 Y CA -2.558 55.672 58.100 0.216 0.000 1.283 159 Y CB 1.235 39.904 38.460 0.349 0.000 1.092 159 Y HN 0.034 nan 8.280 nan 0.000 0.519 160 P HA -0.055 nan 4.420 nan 0.000 0.237 160 P C 0.575 177.963 177.300 0.148 0.000 1.178 160 P CA 0.834 64.045 63.100 0.184 0.000 0.766 160 P CB 0.412 32.167 31.700 0.092 0.000 0.876 161 E N -0.654 119.602 120.200 0.093 0.000 2.219 161 E HA -0.140 4.216 4.350 0.010 0.000 0.198 161 E C 0.108 176.622 176.600 -0.143 0.000 0.998 161 E CA 0.827 57.171 56.400 -0.094 0.000 0.818 161 E CB -0.802 28.727 29.700 -0.286 0.000 0.741 161 E HN 0.306 nan 8.360 nan 0.000 0.477 162 F N 1.203 121.281 119.950 0.213 0.000 2.420 162 F HA 0.265 4.799 4.527 0.011 0.000 0.352 162 F C 0.654 176.653 175.800 0.332 0.000 1.108 162 F CA -0.231 57.973 58.000 0.341 0.000 1.162 162 F CB 0.790 40.036 39.000 0.409 0.000 1.118 162 F HN -0.300 nan 8.300 nan 0.000 0.510 163 K N 5.165 125.803 120.400 0.397 0.000 2.502 163 K HA 0.347 4.674 4.320 0.010 0.000 0.254 163 K C -0.922 175.545 176.600 -0.223 0.000 0.947 163 K CA -0.673 55.680 56.287 0.110 0.000 0.834 163 K CB 1.390 33.919 32.500 0.049 0.000 1.112 163 K HN 0.711 nan 8.250 nan 0.000 0.427 164 M N 6.164 125.525 119.600 -0.398 0.000 2.201 164 M HA 0.049 4.535 4.480 0.010 0.000 0.345 164 M C 0.600 176.683 176.300 -0.362 0.000 1.352 164 M CA -0.216 54.647 55.300 -0.729 0.000 1.218 164 M CB 0.600 32.933 32.600 -0.446 0.000 1.512 164 M HN 0.514 nan 8.290 nan 0.000 0.447 165 V N 2.009 121.696 119.914 -0.379 0.000 3.608 165 V HA 0.587 4.713 4.120 0.010 0.000 0.269 165 V C 0.431 176.203 176.094 -0.536 0.000 1.245 165 V CA 0.571 62.626 62.300 -0.408 0.000 1.138 165 V CB -0.839 30.725 31.823 -0.432 0.000 0.841 165 V HN 0.794 nan 8.190 nan 0.000 0.451 166 A N 0.012 122.626 122.820 -0.342 0.000 2.540 166 A HA 0.743 5.069 4.320 0.010 0.000 0.297 166 A C -1.053 176.474 177.584 -0.096 0.000 1.056 166 A CA -0.440 51.472 52.037 -0.207 0.000 0.700 166 A CB 1.852 20.748 19.000 -0.172 0.000 1.280 166 A HN 0.328 nan 8.150 nan 0.000 0.398 167 Q N 1.183 120.952 119.800 -0.051 0.000 2.268 167 Q HA 0.613 4.959 4.340 0.010 0.000 0.266 167 Q C -1.587 174.393 176.000 -0.033 0.000 1.006 167 Q CA -0.251 55.538 55.803 -0.023 0.000 0.824 167 Q CB 1.906 30.654 28.738 0.017 0.000 1.306 167 Q HN 0.860 nan 8.270 nan 0.000 0.424 168 Q N 1.565 121.325 119.800 -0.067 0.000 2.386 168 Q HA 0.323 4.669 4.340 0.010 0.000 0.274 168 Q C -1.693 174.223 176.000 -0.140 0.000 1.011 168 Q CA -0.358 55.399 55.803 -0.077 0.000 0.867 168 Q CB 2.497 31.202 28.738 -0.054 0.000 1.409 168 Q HN 0.619 nan 8.270 nan 0.000 0.395 169 S N 1.113 116.721 115.700 -0.154 0.000 2.531 169 S HA 0.469 4.945 4.470 0.010 0.000 0.279 169 S C 0.150 174.644 174.600 -0.178 0.000 1.305 169 S CA 0.615 58.680 58.200 -0.225 0.000 1.058 169 S CB 0.686 63.755 63.200 -0.219 0.000 0.899 169 S HN 0.608 nan 8.310 nan 0.000 0.493 170 A N 4.148 126.845 122.820 -0.205 0.000 2.574 170 A HA 0.382 4.708 4.320 0.010 0.000 0.283 170 A C 0.483 177.992 177.584 -0.124 0.000 1.270 170 A CA -0.257 51.701 52.037 -0.132 0.000 0.945 170 A CB -0.174 18.765 19.000 -0.102 0.000 1.127 170 A HN 0.909 nan 8.150 nan 0.000 0.522 171 E N -1.476 118.604 120.200 -0.201 0.000 2.586 171 E HA -0.272 4.085 4.350 0.010 0.000 0.259 171 E C -0.348 176.238 176.600 -0.024 0.000 1.107 171 E CA 0.900 57.204 56.400 -0.161 0.000 0.754 171 E CB -2.566 27.097 29.700 -0.062 0.000 1.335 171 E HN 0.782 nan 8.360 nan 0.000 0.411 172 F N -1.411 118.471 119.950 -0.114 0.000 3.084 172 F HA -0.252 4.280 4.527 0.009 0.000 0.286 172 F C 0.573 176.342 175.800 -0.052 0.000 0.855 172 F CA 1.551 59.488 58.000 -0.106 0.000 1.091 172 F CB -1.526 37.430 39.000 -0.074 0.000 1.177 172 F HN 0.243 nan 8.300 nan 0.000 0.542 173 D N -1.036 119.429 120.400 0.108 0.000 2.505 173 D HA 0.398 5.045 4.640 0.010 0.000 0.249 173 D C 1.052 177.384 176.300 0.054 0.000 1.082 173 D CA -0.655 53.394 54.000 0.081 0.000 0.839 173 D CB 1.097 41.935 40.800 0.064 0.000 1.317 173 D HN 0.037 nan 8.370 nan 0.000 0.497 174 R N 2.195 122.728 120.500 0.054 0.000 2.082 174 R HA -0.137 4.210 4.340 0.010 0.000 0.234 174 R C 0.569 176.911 176.300 0.070 0.000 1.136 174 R CA 1.676 57.806 56.100 0.051 0.000 0.935 174 R CB -0.035 30.288 30.300 0.039 0.000 0.842 174 R HN 0.589 nan 8.270 nan 0.000 0.430 175 D N -0.576 119.856 120.400 0.054 0.000 2.144 175 D HA -0.103 4.543 4.640 0.010 0.000 0.199 175 D C 1.792 178.154 176.300 0.103 0.000 0.984 175 D CA 1.529 55.566 54.000 0.063 0.000 0.834 175 D CB -0.365 40.447 40.800 0.021 0.000 0.955 175 D HN 0.298 nan 8.370 nan 0.000 0.465 176 T N 0.771 115.364 114.554 0.065 0.000 2.708 176 T HA -0.120 4.236 4.350 0.010 0.000 0.266 176 T C 2.065 176.792 174.700 0.044 0.000 1.037 176 T CA 1.537 63.665 62.100 0.047 0.000 1.146 176 T CB -0.306 68.571 68.868 0.016 0.000 0.865 176 T HN 0.201 nan 8.240 nan 0.000 0.435 177 A N 0.468 123.313 122.820 0.041 0.000 1.933 177 A HA -0.100 4.226 4.320 0.010 0.000 0.218 177 A C 2.066 179.678 177.584 0.047 0.000 1.175 177 A CA 1.531 53.579 52.037 0.018 0.000 0.628 177 A CB -1.019 17.985 19.000 0.007 0.000 0.814 177 A HN 0.607 nan 8.150 nan 0.000 0.444 178 Y N 0.719 121.009 120.300 -0.015 0.000 2.070 178 Y HA -0.245 4.311 4.550 0.010 0.000 0.280 178 Y C 2.305 178.200 175.900 -0.008 0.000 1.148 178 Y CA 2.451 60.545 58.100 -0.009 0.000 1.125 178 Y CB -0.249 38.208 38.460 -0.005 0.000 0.975 178 Y HN 0.257 nan 8.280 nan 0.000 0.492 179 K N -0.672 119.809 120.400 0.135 0.000 2.097 179 K HA -0.147 4.179 4.320 0.010 0.000 0.206 179 K C 1.970 178.542 176.600 -0.046 0.000 1.049 179 K CA 1.586 57.896 56.287 0.037 0.000 0.933 179 K CB -0.379 32.177 32.500 0.094 0.000 0.717 179 K HN 0.214 nan 8.250 nan 0.000 0.442 180 V N 1.073 120.967 119.914 -0.033 0.000 2.358 180 V HA -0.234 3.892 4.120 0.010 0.000 0.246 180 V C 2.083 178.138 176.094 -0.066 0.000 1.047 180 V CA 2.085 64.359 62.300 -0.044 0.000 1.035 180 V CB -0.551 31.247 31.823 -0.042 0.000 0.658 180 V HN 0.392 nan 8.190 nan 0.000 0.452 181 T N -0.694 113.803 114.554 -0.096 0.000 2.777 181 T HA -0.221 4.136 4.350 0.010 0.000 0.266 181 T C 1.859 176.476 174.700 -0.138 0.000 1.040 181 T CA 1.659 63.697 62.100 -0.103 0.000 1.141 181 T CB -0.207 68.595 68.868 -0.109 0.000 0.868 181 T HN 0.602 nan 8.240 nan 0.000 0.444 182 E N 1.057 121.114 120.200 -0.238 0.000 2.097 182 E HA -0.270 4.087 4.350 0.010 0.000 0.196 182 E C 2.405 178.936 176.600 -0.114 0.000 1.000 182 E CA 1.403 57.664 56.400 -0.232 0.000 0.804 182 E CB -0.102 29.398 29.700 -0.335 0.000 0.740 182 E HN 0.681 nan 8.360 nan 0.000 0.454 183 Q N 0.420 120.170 119.800 -0.083 0.000 2.079 183 Q HA -0.167 4.179 4.340 0.010 0.000 0.200 183 Q C 2.206 178.195 176.000 -0.019 0.000 0.974 183 Q CA 1.482 57.259 55.803 -0.043 0.000 0.840 183 Q CB -0.257 28.464 28.738 -0.028 0.000 0.898 183 Q HN 0.394 nan 8.270 nan 0.000 0.430 184 I N 0.915 121.483 120.570 -0.004 0.000 2.286 184 I HA -0.269 3.907 4.170 0.010 0.000 0.248 184 I C 2.345 178.500 176.117 0.063 0.000 1.115 184 I CA 0.901 62.236 61.300 0.059 0.000 1.392 184 I CB -0.136 37.891 38.000 0.046 0.000 1.065 184 I HN 0.249 nan 8.210 nan 0.000 0.418 185 L N -0.228 121.000 121.223 0.008 0.000 2.093 185 L HA -0.231 4.115 4.340 0.010 0.000 0.208 185 L C 2.576 179.438 176.870 -0.013 0.000 1.085 185 L CA 1.156 55.998 54.840 0.003 0.000 0.755 185 L CB -0.369 41.672 42.059 -0.030 0.000 0.904 185 L HN 0.238 nan 8.230 nan 0.000 0.435 186 Q N -0.390 119.390 119.800 -0.033 0.000 2.079 186 Q HA -0.115 4.231 4.340 0.010 0.000 0.200 186 Q C 2.229 178.179 176.000 -0.082 0.000 0.974 186 Q CA 1.946 57.719 55.803 -0.049 0.000 0.840 186 Q CB -0.216 28.493 28.738 -0.049 0.000 0.898 186 Q HN 0.489 nan 8.270 nan 0.000 0.430 187 A N -0.993 121.760 122.820 -0.111 0.000 2.072 187 A HA -0.025 4.302 4.320 0.010 0.000 0.216 187 A C 0.061 177.304 177.584 -0.568 0.000 1.156 187 A CA 0.634 52.494 52.037 -0.295 0.000 0.701 187 A CB 0.101 18.939 19.000 -0.270 0.000 0.816 187 A HN 0.332 nan 8.150 nan 0.000 0.458 188 H N -1.381 117.681 119.070 -0.013 0.000 2.538 188 H HA 0.194 4.757 4.556 0.011 0.000 0.239 188 H C -2.447 172.878 175.328 -0.004 0.000 1.401 188 H CA -1.256 54.787 56.048 -0.008 0.000 1.499 188 H CB 0.814 30.573 29.762 -0.005 0.000 1.624 188 H HN 0.224 nan 8.280 nan 0.000 0.524 189 P HA -0.118 nan 4.420 nan 0.000 0.226 189 P C 1.596 178.919 177.300 0.040 0.000 1.153 189 P CA 0.742 63.862 63.100 0.033 0.000 0.777 189 P CB 0.423 32.125 31.700 0.003 0.000 0.794 190 E N 1.222 121.455 120.200 0.055 0.000 2.478 190 E HA -0.105 4.251 4.350 0.010 0.000 0.198 190 E C 0.852 177.476 176.600 0.041 0.000 1.046 190 E CA 0.067 56.489 56.400 0.036 0.000 0.870 190 E CB -1.165 28.556 29.700 0.037 0.000 0.818 190 E HN 0.357 nan 8.360 nan 0.000 0.527 191 I N -0.898 119.718 120.570 0.075 0.000 2.752 191 I HA 0.039 4.215 4.170 0.010 0.000 0.287 191 I C 0.765 176.938 176.117 0.095 0.000 1.188 191 I CA -0.112 61.251 61.300 0.105 0.000 1.427 191 I CB 0.748 38.830 38.000 0.135 0.000 1.365 191 I HN -0.275 nan 8.210 nan 0.000 0.585 192 K N 4.684 125.165 120.400 0.136 0.000 2.373 192 K HA 0.551 4.877 4.320 0.010 0.000 0.200 192 K C 0.040 176.817 176.600 0.296 0.000 1.054 192 K CA 0.070 56.437 56.287 0.133 0.000 1.065 192 K CB 0.838 33.330 32.500 -0.013 0.000 0.886 192 K HN 0.845 nan 8.250 nan 0.000 0.546 193 A N 1.248 124.292 122.820 0.373 0.000 2.608 193 A HA 0.665 4.991 4.320 0.010 0.000 0.292 193 A C -1.611 176.290 177.584 0.528 0.000 1.066 193 A CA -0.749 51.596 52.037 0.514 0.000 0.676 193 A CB 1.180 20.541 19.000 0.603 0.000 1.277 193 A HN 0.109 nan 8.150 nan 0.000 0.413 194 I N 1.618 122.503 120.570 0.524 0.000 2.499 194 I HA 0.385 4.561 4.170 0.010 0.000 0.288 194 I C -0.727 175.680 176.117 0.482 0.000 1.048 194 I CA -0.288 61.255 61.300 0.406 0.000 1.062 194 I CB 1.800 39.924 38.000 0.206 0.000 1.238 194 I HN 0.844 nan 8.210 nan 0.000 0.426 195 W N 7.574 128.922 121.300 0.080 0.000 2.391 195 W HA 0.647 5.312 4.660 0.009 0.000 0.311 195 W C -1.805 174.583 176.519 -0.220 0.000 1.087 195 W CA -0.567 56.652 57.345 -0.210 0.000 1.209 195 W CB 1.608 30.462 29.460 -1.009 0.000 1.273 195 W HN 0.458 nan 8.180 nan 0.000 0.482 196 C N 4.153 123.008 119.300 -0.743 0.000 2.498 196 C HA 0.372 4.839 4.460 0.010 0.000 0.316 196 C C 1.595 175.874 174.990 -1.185 0.000 1.209 196 C CA -0.167 58.344 59.018 -0.845 0.000 1.518 196 C CB 1.138 28.671 27.740 -0.345 0.000 2.147 196 C HN 0.942 nan 8.230 nan 0.000 0.483 197 G N 2.030 110.224 108.800 -1.011 0.000 2.498 197 G HA2 -0.048 3.918 3.960 0.010 0.000 0.219 197 G HA3 -0.048 3.918 3.960 0.010 0.000 0.219 197 G C 0.416 175.158 174.900 -0.262 0.000 1.119 197 G CA 0.915 45.599 45.100 -0.693 0.000 0.766 197 G HN 0.876 nan 8.290 nan 0.000 0.552 198 N N -1.697 116.902 118.700 -0.168 0.000 2.934 198 N HA 0.140 4.886 4.740 0.010 0.000 0.253 198 N C -0.408 175.027 175.510 -0.124 0.000 1.466 198 N CA -0.599 52.358 53.050 -0.154 0.000 0.858 198 N CB 0.547 38.845 38.487 -0.315 0.000 1.459 198 N HN -0.232 nan 8.380 nan 0.000 0.532 199 D N 0.273 120.592 120.400 -0.135 0.000 2.144 199 D HA 0.075 4.721 4.640 0.010 0.000 0.200 199 D C 1.737 178.002 176.300 -0.059 0.000 0.978 199 D CA 1.850 55.793 54.000 -0.096 0.000 0.833 199 D CB -0.390 40.348 40.800 -0.104 0.000 0.961 199 D HN 0.674 nan 8.370 nan 0.000 0.470 200 A N 0.595 123.387 122.820 -0.046 0.000 1.908 200 A HA -0.202 4.124 4.320 0.010 0.000 0.218 200 A C 2.243 179.828 177.584 0.001 0.000 1.181 200 A CA 1.488 53.524 52.037 -0.002 0.000 0.627 200 A CB -0.566 18.449 19.000 0.025 0.000 0.818 200 A HN 0.178 nan 8.150 nan 0.000 0.445 201 M N -0.692 118.900 119.600 -0.013 0.000 2.159 201 M HA -0.132 4.355 4.480 0.010 0.000 0.263 201 M C 2.552 178.827 176.300 -0.042 0.000 1.063 201 M CA 1.307 56.587 55.300 -0.034 0.000 1.110 201 M CB -0.473 32.078 32.600 -0.081 0.000 1.374 201 M HN 0.492 nan 8.290 nan 0.000 0.411 202 A N 0.780 123.567 122.820 -0.056 0.000 1.908 202 A HA -0.159 4.168 4.320 0.010 0.000 0.218 202 A C 2.103 179.679 177.584 -0.015 0.000 1.181 202 A CA 1.551 53.564 52.037 -0.040 0.000 0.627 202 A CB -0.976 17.995 19.000 -0.048 0.000 0.818 202 A HN 0.462 nan 8.150 nan 0.000 0.445 203 L N -0.899 120.319 121.223 -0.008 0.000 2.056 203 L HA -0.094 4.253 4.340 0.010 0.000 0.207 203 L C 2.851 179.749 176.870 0.048 0.000 1.078 203 L CA 1.052 55.899 54.840 0.011 0.000 0.749 203 L CB -0.805 41.258 42.059 0.007 0.000 0.901 203 L HN 0.488 nan 8.230 nan 0.000 0.433 204 G N -0.412 108.425 108.800 0.060 0.000 2.421 204 G HA2 -0.234 3.732 3.960 0.010 0.000 0.216 204 G HA3 -0.234 3.732 3.960 0.010 0.000 0.216 204 G C 1.795 176.771 174.900 0.126 0.000 1.171 204 G CA 0.771 45.949 45.100 0.131 0.000 0.775 204 G HN 0.447 nan 8.290 nan 0.000 0.543 205 A N 0.594 123.439 122.820 0.042 0.000 1.908 205 A HA -0.082 4.245 4.320 0.010 0.000 0.218 205 A C 2.358 179.952 177.584 0.017 0.000 1.181 205 A CA 2.108 54.148 52.037 0.005 0.000 0.627 205 A CB -0.430 18.567 19.000 -0.005 0.000 0.818 205 A HN 0.444 nan 8.150 nan 0.000 0.445 206 M N -0.668 118.951 119.600 0.031 0.000 2.086 206 M HA -0.166 4.320 4.480 0.010 0.000 0.261 206 M C 2.229 178.566 176.300 0.062 0.000 1.067 206 M CA 2.396 57.714 55.300 0.029 0.000 1.116 206 M CB -0.238 32.371 32.600 0.015 0.000 1.348 206 M HN 0.433 nan 8.290 nan 0.000 0.407 207 K N 0.162 120.634 120.400 0.121 0.000 2.074 207 K HA -0.202 4.124 4.320 0.010 0.000 0.209 207 K C 1.767 178.536 176.600 0.281 0.000 1.048 207 K CA 1.726 58.139 56.287 0.209 0.000 0.926 207 K CB -0.249 32.400 32.500 0.248 0.000 0.713 207 K HN 0.484 nan 8.250 nan 0.000 0.444 208 A N 0.715 123.614 122.820 0.132 0.000 1.902 208 A HA -0.161 4.165 4.320 0.010 0.000 0.217 208 A C 2.455 179.983 177.584 -0.094 0.000 1.181 208 A CA 1.624 53.515 52.037 -0.243 0.000 0.623 208 A CB -0.900 17.796 19.000 -0.507 0.000 0.818 208 A HN 0.568 nan 8.150 nan 0.000 0.443 209 C N -0.640 118.638 119.300 -0.037 0.000 2.446 209 C HA -0.064 4.402 4.460 0.010 0.000 0.277 209 C C 2.641 177.629 174.990 -0.003 0.000 1.275 209 C CA 1.093 60.098 59.018 -0.023 0.000 1.727 209 C CB -1.271 26.461 27.740 -0.014 0.000 2.010 209 C HN 0.680 nan 8.230 nan 0.000 0.486 210 E N 1.102 121.315 120.200 0.021 0.000 2.110 210 E HA -0.156 4.201 4.350 0.010 0.000 0.193 210 E C 2.346 178.969 176.600 0.038 0.000 0.988 210 E CA 1.307 57.723 56.400 0.028 0.000 0.804 210 E CB -0.263 29.460 29.700 0.039 0.000 0.745 210 E HN 0.666 nan 8.360 nan 0.000 0.458 211 A N 1.340 124.199 122.820 0.065 0.000 1.972 211 A HA -0.075 4.252 4.320 0.010 0.000 0.219 211 A C 2.258 179.862 177.584 0.033 0.000 1.169 211 A CA 1.570 53.651 52.037 0.075 0.000 0.635 211 A CB -0.373 18.717 19.000 0.149 0.000 0.810 211 A HN 0.268 nan 8.150 nan 0.000 0.446 212 A N -1.821 121.003 122.820 0.007 0.000 2.251 212 A HA 0.424 4.751 4.320 0.010 0.000 0.209 212 A C 1.735 179.318 177.584 -0.002 0.000 1.187 212 A CA 1.101 53.135 52.037 -0.006 0.000 0.823 212 A CB -0.975 18.010 19.000 -0.025 0.000 0.846 212 A HN 1.865 nan 8.150 nan 0.000 0.486 213 G N -0.667 108.136 108.800 0.004 0.000 2.153 213 G HA2 -0.247 3.719 3.960 0.010 0.000 0.252 213 G HA3 -0.247 3.719 3.960 0.010 0.000 0.252 213 G C 0.368 175.265 174.900 -0.006 0.000 0.994 213 G CA 0.242 45.343 45.100 0.001 0.000 0.698 213 G HN 0.358 nan 8.290 nan 0.000 0.521 214 R N 1.079 121.573 120.500 -0.011 0.000 4.017 214 R HA 0.271 4.617 4.340 0.010 0.000 0.272 214 R C 1.685 177.964 176.300 -0.034 0.000 1.516 214 R CA 0.577 56.665 56.100 -0.020 0.000 1.519 214 R CB -0.418 29.872 30.300 -0.017 0.000 1.422 214 R HN 0.531 nan 8.270 nan 0.000 0.719 215 T N -3.064 111.469 114.554 -0.034 0.000 3.160 215 T HA -0.077 4.280 4.350 0.010 0.000 0.257 215 T C 1.031 175.671 174.700 -0.101 0.000 1.147 215 T CA 0.444 62.516 62.100 -0.047 0.000 1.064 215 T CB 0.036 68.891 68.868 -0.023 0.000 0.949 215 T HN 0.315 nan 8.240 nan 0.000 0.526 216 D N 1.021 121.349 120.400 -0.120 0.000 2.323 216 D HA 0.012 4.658 4.640 0.010 0.000 0.209 216 D C 0.646 176.707 176.300 -0.398 0.000 0.973 216 D CA -0.182 53.688 54.000 -0.216 0.000 0.874 216 D CB -0.179 40.567 40.800 -0.089 0.000 0.930 216 D HN 0.440 nan 8.370 nan 0.000 0.521 217 I N 1.657 122.091 120.570 -0.226 0.000 2.452 217 I HA 0.015 4.191 4.170 0.010 0.000 0.287 217 I C -0.323 175.688 176.117 -0.176 0.000 1.079 217 I CA -0.548 60.666 61.300 -0.143 0.000 1.387 217 I CB 0.229 38.226 38.000 -0.005 0.000 1.404 217 I HN -0.188 nan 8.210 nan 0.000 0.522 218 Y N 7.118 127.510 120.300 0.152 0.000 2.359 218 Y HA 0.403 4.959 4.550 0.010 0.000 0.334 218 Y C 0.323 176.222 175.900 -0.002 0.000 1.058 218 Y CA -0.281 57.823 58.100 0.007 0.000 1.244 218 Y CB 0.295 38.790 38.460 0.058 0.000 1.187 218 Y HN 0.347 nan 8.280 nan 0.000 0.510 219 I N 4.295 124.808 120.570 -0.094 0.000 2.441 219 I HA 0.409 4.585 4.170 0.010 0.000 0.295 219 I C -1.048 174.879 176.117 -0.316 0.000 0.994 219 I CA -0.699 60.590 61.300 -0.019 0.000 1.144 219 I CB 1.347 39.351 38.000 0.006 0.000 1.314 219 I HN 0.343 nan 8.210 nan 0.000 0.445 220 F N 3.240 123.285 119.950 0.159 0.000 2.507 220 F HA 0.676 5.209 4.527 0.010 0.000 0.328 220 F C 0.640 176.553 175.800 0.188 0.000 1.136 220 F CA -0.514 57.608 58.000 0.203 0.000 0.930 220 F CB 1.934 41.157 39.000 0.372 0.000 1.166 220 F HN 0.462 nan 8.300 nan 0.000 0.436 221 G N 1.308 110.242 108.800 0.224 0.000 3.107 221 G HA2 0.718 4.684 3.960 0.010 0.000 0.232 221 G HA3 0.718 4.684 3.960 0.010 0.000 0.232 221 G C -2.196 172.808 174.900 0.172 0.000 1.339 221 G CA -0.693 44.461 45.100 0.089 0.000 1.033 221 G HN 0.400 nan 8.290 nan 0.000 0.567 222 F N -0.287 119.584 119.950 -0.132 0.000 2.722 222 F HA 0.472 5.004 4.527 0.009 0.000 0.336 222 F C -0.521 175.089 175.800 -0.317 0.000 1.216 222 F CA -0.674 57.224 58.000 -0.170 0.000 1.065 222 F CB 2.062 40.970 39.000 -0.153 0.000 1.325 222 F HN 0.506 nan 8.300 nan 0.000 0.524 223 D N 2.468 122.714 120.400 -0.256 0.000 3.320 223 D HA 0.057 4.703 4.640 0.010 0.000 0.607 223 D C 0.985 177.158 176.300 -0.212 0.000 0.353 223 D CA 1.045 54.853 54.000 -0.321 0.000 1.055 223 D CB -0.588 39.933 40.800 -0.465 0.000 1.333 223 D HN 1.040 nan 8.370 nan 0.000 0.266 224 G N 1.624 110.281 108.800 -0.238 0.000 2.165 224 G HA2 0.114 4.081 3.960 0.010 0.000 0.226 224 G HA3 0.114 4.081 3.960 0.010 0.000 0.226 224 G C 0.441 175.169 174.900 -0.286 0.000 1.035 224 G CA 0.991 45.936 45.100 -0.258 0.000 0.744 224 G HN 0.833 nan 8.290 nan 0.000 0.501 225 A N -0.539 122.161 122.820 -0.201 0.000 2.313 225 A HA 0.740 5.067 4.320 0.010 0.000 0.261 225 A C 1.309 178.664 177.584 -0.381 0.000 1.090 225 A CA 1.040 52.907 52.037 -0.284 0.000 0.807 225 A CB 0.396 19.457 19.000 0.101 0.000 1.055 225 A HN 0.761 nan 8.150 nan 0.000 0.492 226 E N -0.084 119.877 120.200 -0.399 0.000 2.049 226 E HA -0.255 4.101 4.350 0.010 0.000 0.198 226 E C 0.617 177.146 176.600 -0.118 0.000 1.007 226 E CA 2.129 58.389 56.400 -0.234 0.000 0.809 226 E CB -0.085 29.602 29.700 -0.023 0.000 0.749 226 E HN 0.711 nan 8.360 nan 0.000 0.450 227 D N -0.477 119.888 120.400 -0.059 0.000 2.312 227 D HA -0.071 4.575 4.640 0.010 0.000 0.211 227 D C 1.842 178.106 176.300 -0.060 0.000 0.964 227 D CA 0.417 54.392 54.000 -0.041 0.000 0.877 227 D CB 0.240 41.033 40.800 -0.013 0.000 0.924 227 D HN 0.117 nan 8.370 nan 0.000 0.515 228 V N 1.039 120.900 119.914 -0.087 0.000 2.535 228 V HA -0.131 3.995 4.120 0.010 0.000 0.246 228 V C 2.335 178.359 176.094 -0.117 0.000 1.045 228 V CA 0.591 62.831 62.300 -0.100 0.000 1.058 228 V CB 0.018 31.773 31.823 -0.113 0.000 0.689 228 V HN 0.137 nan 8.190 nan 0.000 0.461 229 I N 0.948 121.434 120.570 -0.141 0.000 2.127 229 I HA -0.220 3.956 4.170 0.010 0.000 0.241 229 I C 2.368 178.436 176.117 -0.081 0.000 1.075 229 I CA 1.638 62.862 61.300 -0.125 0.000 1.334 229 I CB -1.566 36.348 38.000 -0.143 0.000 1.040 229 I HN 0.374 nan 8.210 nan 0.000 0.405 230 N N 1.362 120.020 118.700 -0.070 0.000 2.036 230 N HA -0.180 4.566 4.740 0.010 0.000 0.195 230 N C 1.935 177.421 175.510 -0.039 0.000 1.037 230 N CA 1.942 54.965 53.050 -0.044 0.000 0.855 230 N CB -0.567 37.899 38.487 -0.035 0.000 1.033 230 N HN 0.403 nan 8.380 nan 0.000 0.423 231 A N 1.293 124.086 122.820 -0.045 0.000 1.873 231 A HA -0.161 4.165 4.320 0.010 0.000 0.218 231 A C 2.421 179.979 177.584 -0.043 0.000 1.193 231 A CA 1.468 53.481 52.037 -0.040 0.000 0.629 231 A CB -0.940 18.032 19.000 -0.047 0.000 0.826 231 A HN 0.277 nan 8.150 nan 0.000 0.447 232 I N -0.470 120.062 120.570 -0.062 0.000 2.163 232 I HA -0.304 3.873 4.170 0.010 0.000 0.243 232 I C 2.576 178.673 176.117 -0.033 0.000 1.085 232 I CA 2.042 63.303 61.300 -0.063 0.000 1.347 232 I CB -0.286 37.657 38.000 -0.095 0.000 1.044 232 I HN 0.443 nan 8.210 nan 0.000 0.408 233 K N 1.366 121.747 120.400 -0.030 0.000 2.063 233 K HA -0.230 4.096 4.320 0.010 0.000 0.208 233 K C 1.709 178.305 176.600 -0.006 0.000 1.048 233 K CA 1.838 58.117 56.287 -0.013 0.000 0.928 233 K CB -0.070 32.421 32.500 -0.014 0.000 0.713 233 K HN 0.324 nan 8.250 nan 0.000 0.442 234 E N -0.969 119.226 120.200 -0.009 0.000 2.511 234 E HA 0.025 4.381 4.350 0.010 0.000 0.196 234 E C 0.618 177.222 176.600 0.005 0.000 1.066 234 E CA 0.419 56.818 56.400 -0.002 0.000 0.871 234 E CB 0.251 29.949 29.700 -0.005 0.000 0.863 234 E HN 0.642 nan 8.360 nan 0.000 0.520 235 G N 1.678 110.483 108.800 0.008 0.000 2.143 235 G HA2 -0.334 3.633 3.960 0.010 0.000 0.248 235 G HA3 -0.334 3.633 3.960 0.010 0.000 0.248 235 G C 0.216 175.132 174.900 0.027 0.000 0.991 235 G CA 0.322 45.437 45.100 0.024 0.000 0.689 235 G HN 0.185 nan 8.290 nan 0.000 0.522 236 K N -0.253 120.152 120.400 0.008 0.000 2.143 236 K HA 0.277 4.603 4.320 0.010 0.000 0.239 236 K C 1.946 178.550 176.600 0.007 0.000 1.048 236 K CA 0.354 56.644 56.287 0.005 0.000 0.867 236 K CB 0.105 32.600 32.500 -0.009 0.000 1.088 236 K HN 0.428 nan 8.250 nan 0.000 0.510 237 Q N 0.583 120.381 119.800 -0.003 0.000 2.472 237 Q HA -0.021 4.325 4.340 0.010 0.000 0.208 237 Q C -0.065 175.901 176.000 -0.057 0.000 0.958 237 Q CA 0.777 56.578 55.803 -0.003 0.000 0.932 237 Q CB -0.096 28.618 28.738 -0.040 0.000 1.007 237 Q HN 0.414 nan 8.270 nan 0.000 0.508 238 I N 2.722 123.240 120.570 -0.086 0.000 2.363 238 I HA -0.032 4.145 4.170 0.010 0.000 0.292 238 I C 0.856 176.850 176.117 -0.206 0.000 1.075 238 I CA -0.402 60.802 61.300 -0.160 0.000 1.333 238 I CB 1.581 39.514 38.000 -0.110 0.000 1.415 238 I HN 0.105 nan 8.210 nan 0.000 0.502 239 V N 3.194 122.874 119.914 -0.391 0.000 3.661 239 V HA 0.630 4.756 4.120 0.010 0.000 0.271 239 V C 0.603 176.507 176.094 -0.316 0.000 1.315 239 V CA 0.352 62.419 62.300 -0.389 0.000 1.072 239 V CB -0.054 31.332 31.823 -0.728 0.000 0.830 239 V HN 0.687 nan 8.190 nan 0.000 0.443 240 A N -0.956 121.674 122.820 -0.318 0.000 2.612 240 A HA 0.811 5.137 4.320 0.010 0.000 0.293 240 A C -0.589 176.920 177.584 -0.126 0.000 1.075 240 A CA 0.261 52.184 52.037 -0.190 0.000 0.680 240 A CB 1.684 20.657 19.000 -0.044 0.000 1.279 240 A HN 0.321 nan 8.150 nan 0.000 0.411 241 T N 0.032 114.471 114.554 -0.193 0.000 2.787 241 T HA 0.601 4.957 4.350 0.010 0.000 0.297 241 T C -1.691 172.790 174.700 -0.365 0.000 1.221 241 T CA -0.405 61.569 62.100 -0.210 0.000 1.006 241 T CB 0.959 69.686 68.868 -0.235 0.000 1.328 241 T HN 0.637 nan 8.240 nan 0.000 0.509 242 I N 3.246 123.486 120.570 -0.549 0.000 2.362 242 I HA 0.404 4.580 4.170 0.010 0.000 0.289 242 I C 0.005 175.671 176.117 -0.751 0.000 0.994 242 I CA -0.762 60.064 61.300 -0.791 0.000 1.158 242 I CB 1.132 38.263 38.000 -1.448 0.000 1.315 242 I HN 0.736 nan 8.210 nan 0.000 0.451 243 M N 7.369 126.604 119.600 -0.608 0.000 2.194 243 M HA 0.183 4.669 4.480 0.010 0.000 0.347 243 M C -0.074 175.859 176.300 -0.611 0.000 1.439 243 M CA 0.572 55.522 55.300 -0.583 0.000 1.131 243 M CB 0.070 32.306 32.600 -0.608 0.000 1.733 243 M HN 0.471 nan 8.290 nan 0.000 0.467 244 Q N 3.165 122.712 119.800 -0.422 0.000 2.180 244 Q HA 0.451 4.797 4.340 0.010 0.000 0.241 244 Q C -1.205 174.561 176.000 -0.391 0.000 0.970 244 Q CA -0.417 55.261 55.803 -0.208 0.000 0.919 244 Q CB 1.278 30.144 28.738 0.214 0.000 1.222 244 Q HN 0.691 nan 8.270 nan 0.000 0.482 245 F N 1.173 121.279 119.950 0.260 0.000 2.523 245 F HA 0.249 4.782 4.527 0.010 0.000 0.322 245 F C -1.671 174.184 175.800 0.092 0.000 1.361 245 F CA -1.812 56.283 58.000 0.158 0.000 1.151 245 F CB 0.927 39.994 39.000 0.111 0.000 1.391 245 F HN 0.403 nan 8.300 nan 0.000 0.566 246 P HA -0.188 nan 4.420 nan 0.000 0.218 246 P C 1.183 178.399 177.300 -0.140 0.000 1.149 246 P CA 1.508 64.496 63.100 -0.187 0.000 0.817 246 P CB 0.390 31.577 31.700 -0.855 0.000 0.785 247 K N -0.734 119.623 120.400 -0.072 0.000 2.097 247 K HA -0.121 4.205 4.320 0.010 0.000 0.206 247 K C 2.197 178.778 176.600 -0.031 0.000 1.049 247 K CA 0.859 57.111 56.287 -0.058 0.000 0.933 247 K CB -0.710 31.781 32.500 -0.014 0.000 0.717 247 K HN 0.050 nan 8.250 nan 0.000 0.442 248 L N 1.155 122.394 121.223 0.026 0.000 2.027 248 L HA -0.124 4.222 4.340 0.010 0.000 0.206 248 L C 2.104 178.937 176.870 -0.062 0.000 1.074 248 L CA 1.639 56.471 54.840 -0.013 0.000 0.745 248 L CB -0.301 41.767 42.059 0.016 0.000 0.898 248 L HN 0.189 nan 8.230 nan 0.000 0.433 249 M N -0.999 118.591 119.600 -0.016 0.000 2.065 249 M HA -0.256 4.231 4.480 0.010 0.000 0.259 249 M C 2.292 178.523 176.300 -0.114 0.000 1.069 249 M CA 2.143 57.416 55.300 -0.046 0.000 1.110 249 M CB -0.642 31.990 32.600 0.053 0.000 1.328 249 M HN 0.457 nan 8.290 nan 0.000 0.405 250 A N 0.086 122.845 122.820 -0.102 0.000 1.902 250 A HA -0.216 4.110 4.320 0.010 0.000 0.217 250 A C 2.125 179.617 177.584 -0.153 0.000 1.181 250 A CA 2.023 53.989 52.037 -0.119 0.000 0.623 250 A CB -0.795 18.131 19.000 -0.123 0.000 0.818 250 A HN 0.504 nan 8.150 nan 0.000 0.443 251 R N -0.339 120.074 120.500 -0.145 0.000 2.073 251 R HA -0.074 4.272 4.340 0.010 0.000 0.234 251 R C 2.017 178.179 176.300 -0.231 0.000 1.134 251 R CA 1.653 57.664 56.100 -0.148 0.000 0.952 251 R CB -0.439 29.799 30.300 -0.104 0.000 0.850 251 R HN 0.502 nan 8.270 nan 0.000 0.433 252 L N 0.375 121.400 121.223 -0.330 0.000 2.017 252 L HA -0.149 4.197 4.340 0.010 0.000 0.208 252 L C 2.775 179.161 176.870 -0.807 0.000 1.073 252 L CA 1.366 55.817 54.840 -0.649 0.000 0.745 252 L CB -0.604 40.969 42.059 -0.809 0.000 0.894 252 L HN 0.378 nan 8.230 nan 0.000 0.432 253 A N -0.378 122.123 122.820 -0.531 0.000 1.883 253 A HA -0.170 4.156 4.320 0.010 0.000 0.217 253 A C 2.304 179.632 177.584 -0.428 0.000 1.186 253 A CA 2.017 53.819 52.037 -0.392 0.000 0.624 253 A CB -0.846 18.048 19.000 -0.177 0.000 0.822 253 A HN 0.216 nan 8.150 nan 0.000 0.444 254 V N -0.046 119.674 119.914 -0.325 0.000 2.307 254 V HA -0.241 3.885 4.120 0.010 0.000 0.245 254 V C 2.382 178.312 176.094 -0.273 0.000 1.045 254 V CA 2.166 64.282 62.300 -0.307 0.000 1.024 254 V CB -0.892 30.805 31.823 -0.210 0.000 0.651 254 V HN 0.629 nan 8.190 nan 0.000 0.449 255 E N -0.845 119.249 120.200 -0.177 0.000 2.085 255 E HA -0.249 4.107 4.350 0.010 0.000 0.194 255 E C 2.091 178.764 176.600 0.122 0.000 0.994 255 E CA 1.725 58.124 56.400 -0.001 0.000 0.801 255 E CB -0.191 29.551 29.700 0.070 0.000 0.743 255 E HN 0.679 nan 8.360 nan 0.000 0.453 256 W N 0.506 121.605 121.300 -0.335 0.000 2.388 256 W HA 0.046 4.719 4.660 0.021 0.000 0.294 256 W C 2.460 178.501 176.519 -0.796 0.000 1.212 256 W CA 0.635 57.630 57.345 -0.584 0.000 1.271 256 W CB -1.048 27.907 29.460 -0.841 0.000 1.126 256 W HN 0.078 nan 8.180 nan 0.000 0.535 257 A N 0.258 122.513 122.820 -0.941 0.000 1.883 257 A HA -0.271 4.055 4.320 0.010 0.000 0.217 257 A C 1.815 179.288 177.584 -0.186 0.000 1.186 257 A CA 2.327 53.808 52.037 -0.926 0.000 0.624 257 A CB -1.106 17.354 19.000 -0.900 0.000 0.822 257 A HN 0.264 nan 8.150 nan 0.000 0.444 258 D N -0.903 119.411 120.400 -0.143 0.000 2.104 258 D HA -0.195 4.451 4.640 0.010 0.000 0.194 258 D C 2.139 178.562 176.300 0.206 0.000 0.994 258 D CA 1.865 55.921 54.000 0.093 0.000 0.830 258 D CB -0.186 40.690 40.800 0.126 0.000 0.959 258 D HN 0.603 nan 8.370 nan 0.000 0.452 259 Q N -1.390 118.548 119.800 0.230 0.000 2.079 259 Q HA -0.171 4.176 4.340 0.010 0.000 0.200 259 Q C 1.970 178.205 176.000 0.391 0.000 0.974 259 Q CA 1.247 57.241 55.803 0.318 0.000 0.840 259 Q CB -0.310 28.687 28.738 0.432 0.000 0.898 259 Q HN 0.476 nan 8.270 nan 0.000 0.430 260 Y N 1.219 121.753 120.300 0.390 0.000 2.114 260 Y HA -0.246 4.305 4.550 0.002 0.000 0.282 260 Y C 1.728 177.786 175.900 0.263 0.000 1.165 260 Y CA 1.495 59.847 58.100 0.419 0.000 1.148 260 Y CB -0.124 38.657 38.460 0.535 0.000 0.972 260 Y HN 0.041 nan 8.280 nan 0.000 0.504 261 L N 0.891 122.345 121.223 0.384 0.000 2.450 261 L HA -0.151 4.195 4.340 0.010 0.000 0.224 261 L C 1.727 178.682 176.870 0.141 0.000 1.149 261 L CA 1.324 56.326 54.840 0.269 0.000 0.816 261 L CB -0.387 41.864 42.059 0.320 0.000 0.932 261 L HN 0.372 nan 8.230 nan 0.000 0.449 262 R N -1.036 119.533 120.500 0.116 0.000 2.546 262 R HA 0.335 4.681 4.340 0.010 0.000 0.320 262 R C 0.923 177.229 176.300 0.009 0.000 1.021 262 R CA 0.605 56.742 56.100 0.062 0.000 1.088 262 R CB 0.524 30.871 30.300 0.077 0.000 1.278 262 R HN 0.075 nan 8.270 nan 0.000 0.557 263 G N 1.018 109.792 108.800 -0.045 0.000 2.211 263 G HA2 -0.286 3.681 3.960 0.010 0.000 0.201 263 G HA3 -0.286 3.681 3.960 0.010 0.000 0.201 263 G C -0.191 174.641 174.900 -0.113 0.000 0.997 263 G CA -0.088 44.949 45.100 -0.106 0.000 0.652 263 G HN 0.396 nan 8.290 nan 0.000 0.500 264 E N 0.854 121.026 120.200 -0.047 0.000 2.415 264 E HA 0.510 4.867 4.350 0.010 0.000 0.263 264 E C 1.381 177.893 176.600 -0.148 0.000 0.995 264 E CA 0.096 56.427 56.400 -0.115 0.000 0.915 264 E CB 0.364 30.019 29.700 -0.074 0.000 0.951 264 E HN 0.229 nan 8.360 nan 0.000 0.449 265 R N 2.318 122.660 120.500 -0.264 0.000 2.521 265 R HA 0.202 4.548 4.340 0.010 0.000 0.289 265 R C -0.311 175.848 176.300 -0.235 0.000 0.936 265 R CA -0.081 55.937 56.100 -0.138 0.000 1.089 265 R CB 0.508 30.762 30.300 -0.077 0.000 1.348 265 R HN 0.284 nan 8.270 nan 0.000 0.536 266 S N 1.740 117.144 115.700 -0.493 0.000 2.466 266 S HA 0.516 4.993 4.470 0.010 0.000 0.313 266 S C -1.033 173.072 174.600 -0.825 0.000 1.078 266 S CA -0.333 57.598 58.200 -0.448 0.000 1.115 266 S CB -0.028 62.997 63.200 -0.292 0.000 1.006 266 S HN -0.014 nan 8.310 nan 0.000 0.487 267 F N 3.491 123.345 119.950 -0.159 0.000 2.561 267 F HA 0.566 5.098 4.527 0.008 0.000 0.321 267 F C -1.874 173.856 175.800 -0.115 0.000 1.065 267 F CA -2.373 55.438 58.000 -0.315 0.000 0.934 267 F CB 0.616 39.414 39.000 -0.336 0.000 1.215 267 F HN 0.266 nan 8.300 nan 0.000 0.471 268 P HA 0.208 nan 4.420 nan 0.000 0.274 268 P C -0.169 177.247 177.300 0.194 0.000 1.231 268 P CA -0.202 62.977 63.100 0.131 0.000 0.790 268 P CB 1.351 33.135 31.700 0.140 0.000 0.951 269 E N 0.147 120.431 120.200 0.141 0.000 2.107 269 E HA -0.007 4.349 4.350 0.010 0.000 0.191 269 E C 0.311 176.992 176.600 0.134 0.000 0.982 269 E CA 0.835 57.316 56.400 0.135 0.000 0.809 269 E CB 0.069 29.828 29.700 0.098 0.000 0.756 269 E HN 0.356 nan 8.360 nan 0.000 0.459 270 I N 1.410 122.041 120.570 0.102 0.000 2.418 270 I HA 0.225 4.401 4.170 0.010 0.000 0.287 270 I C -0.680 175.443 176.117 0.010 0.000 1.008 270 I CA -0.687 60.625 61.300 0.019 0.000 1.104 270 I CB 1.770 39.783 38.000 0.021 0.000 1.264 270 I HN -0.273 nan 8.210 nan 0.000 0.438 271 V N 8.374 128.251 119.914 -0.061 0.000 2.326 271 V HA 0.359 4.485 4.120 0.010 0.000 0.281 271 V C -2.289 173.711 176.094 -0.156 0.000 1.015 271 V CA -1.576 60.716 62.300 -0.013 0.000 0.823 271 V CB 1.740 33.626 31.823 0.105 0.000 1.009 271 V HN 0.548 nan 8.190 nan 0.000 0.436 272 P HA 0.331 nan 4.420 nan 0.000 0.286 272 P C -0.656 176.676 177.300 0.053 0.000 1.269 272 P CA -0.201 62.883 63.100 -0.026 0.000 0.787 272 P CB 1.318 33.049 31.700 0.051 0.000 0.920 273 V N 2.993 122.974 119.914 0.111 0.000 2.472 273 V HA 0.309 4.435 4.120 0.010 0.000 0.290 273 V C 1.001 177.238 176.094 0.239 0.000 1.037 273 V CA -0.349 62.046 62.300 0.160 0.000 0.908 273 V CB 1.478 33.415 31.823 0.190 0.000 0.985 273 V HN 0.534 nan 8.190 nan 0.000 0.454 274 T N 3.631 118.325 114.554 0.232 0.000 2.860 274 T HA 0.498 4.855 4.350 0.010 0.000 0.299 274 T C -0.273 174.686 174.700 0.433 0.000 1.045 274 T CA -0.134 62.139 62.100 0.290 0.000 1.071 274 T CB 0.911 69.905 68.868 0.209 0.000 0.985 274 T HN 0.805 nan 8.240 nan 0.000 0.537 275 V N 1.109 121.262 119.914 0.398 0.000 3.074 275 V HA 0.838 4.965 4.120 0.010 0.000 0.314 275 V C -0.924 175.308 176.094 0.230 0.000 1.117 275 V CA -0.981 61.481 62.300 0.271 0.000 1.014 275 V CB 2.091 33.986 31.823 0.119 0.000 1.057 275 V HN 0.941 nan 8.190 nan 0.000 0.438 276 E N 1.056 121.288 120.200 0.054 0.000 2.367 276 E HA 0.548 4.904 4.350 0.010 0.000 0.273 276 E C -1.657 174.820 176.600 -0.204 0.000 0.903 276 E CA -1.004 55.414 56.400 0.031 0.000 0.764 276 E CB 2.927 32.767 29.700 0.234 0.000 1.252 276 E HN 0.725 nan 8.360 nan 0.000 0.446 277 L N 2.219 123.331 121.223 -0.186 0.000 2.319 277 L HA 0.239 4.585 4.340 0.010 0.000 0.280 277 L C -1.164 175.489 176.870 -0.361 0.000 1.099 277 L CA -0.175 54.489 54.840 -0.292 0.000 0.828 277 L CB 0.922 42.833 42.059 -0.247 0.000 1.150 277 L HN 0.303 nan 8.230 nan 0.000 0.442 278 V N 4.832 124.452 119.914 -0.490 0.000 2.398 278 V HA 0.735 4.861 4.120 0.010 0.000 0.286 278 V C 0.328 176.180 176.094 -0.403 0.000 1.026 278 V CA 0.006 61.986 62.300 -0.534 0.000 0.868 278 V CB 1.348 32.749 31.823 -0.703 0.000 0.982 278 V HN 0.983 nan 8.190 nan 0.000 0.443 279 T N 1.542 115.909 114.554 -0.310 0.000 2.804 279 T HA 0.466 4.823 4.350 0.010 0.000 0.290 279 T C 0.771 175.408 174.700 -0.104 0.000 1.099 279 T CA -0.811 61.115 62.100 -0.290 0.000 1.011 279 T CB 1.790 70.389 68.868 -0.447 0.000 1.291 279 T HN 0.348 nan 8.240 nan 0.000 0.523 280 R N 0.047 120.538 120.500 -0.015 0.000 2.152 280 R HA -0.023 4.323 4.340 0.010 0.000 0.232 280 R C 1.787 178.112 176.300 0.042 0.000 1.117 280 R CA 1.559 57.681 56.100 0.037 0.000 0.981 280 R CB -0.233 30.128 30.300 0.103 0.000 0.870 280 R HN 0.657 nan 8.270 nan 0.000 0.451 281 E N 0.063 120.291 120.200 0.046 0.000 2.285 281 E HA -0.098 4.258 4.350 0.010 0.000 0.194 281 E C 0.665 177.287 176.600 0.036 0.000 0.997 281 E CA 0.913 57.341 56.400 0.047 0.000 0.845 281 E CB 0.109 29.848 29.700 0.064 0.000 0.782 281 E HN 0.426 nan 8.360 nan 0.000 0.491 282 N N -0.541 118.181 118.700 0.037 0.000 2.194 282 N HA 0.012 4.758 4.740 0.010 0.000 0.231 282 N C 0.977 176.577 175.510 0.150 0.000 1.247 282 N CA -0.170 52.931 53.050 0.084 0.000 0.884 282 N CB -0.294 38.266 38.487 0.122 0.000 1.146 282 N HN 0.028 nan 8.380 nan 0.000 0.516 283 I N 1.285 121.914 120.570 0.098 0.000 2.315 283 I HA -0.200 3.977 4.170 0.010 0.000 0.251 283 I C 0.775 176.968 176.117 0.127 0.000 1.125 283 I CA 1.538 62.909 61.300 0.117 0.000 1.392 283 I CB -0.198 37.820 38.000 0.030 0.000 1.065 283 I HN 0.047 nan 8.210 nan 0.000 0.424 284 D N 0.440 120.877 120.400 0.062 0.000 2.350 284 D HA -0.128 4.519 4.640 0.010 0.000 0.216 284 D C 1.875 178.160 176.300 -0.024 0.000 0.968 284 D CA 0.743 54.755 54.000 0.020 0.000 0.894 284 D CB -0.073 40.730 40.800 0.005 0.000 0.909 284 D HN 0.473 nan 8.370 nan 0.000 0.520 285 K N -0.540 119.817 120.400 -0.072 0.000 2.459 285 K HA 0.000 4.327 4.320 0.010 0.000 0.193 285 K C -0.048 176.263 176.600 -0.481 0.000 1.030 285 K CA 0.329 56.441 56.287 -0.291 0.000 1.026 285 K CB 0.357 32.596 32.500 -0.435 0.000 0.809 285 K HN 0.145 nan 8.250 nan 0.000 0.504 286 Y N -0.824 119.466 120.300 -0.017 0.000 2.509 286 Y HA 0.304 4.860 4.550 0.010 0.000 0.341 286 Y C 0.505 176.383 175.900 -0.037 0.000 1.038 286 Y CA -0.829 57.257 58.100 -0.024 0.000 1.089 286 Y CB 2.148 40.573 38.460 -0.058 0.000 1.241 286 Y HN -0.294 nan 8.280 nan 0.000 0.468 287 T N 0.477 115.108 114.554 0.128 0.000 2.858 287 T HA 0.763 5.119 4.350 0.010 0.000 0.285 287 T C -0.803 173.882 174.700 -0.025 0.000 1.052 287 T CA -0.669 61.455 62.100 0.041 0.000 1.009 287 T CB 0.721 69.611 68.868 0.036 0.000 1.241 287 T HN 0.817 nan 8.240 nan 0.000 0.542 288 A N 1.364 124.117 122.820 -0.111 0.000 2.545 288 A HA 0.399 4.725 4.320 0.010 0.000 0.253 288 A C -0.031 177.393 177.584 -0.266 0.000 1.074 288 A CA 0.539 52.352 52.037 -0.374 0.000 0.760 288 A CB -1.241 17.547 19.000 -0.353 0.000 1.005 288 A HN 1.183 nan 8.150 nan 0.000 0.506 289 Y N -0.558 119.747 120.300 0.009 0.000 4.907 289 Y HA -0.219 4.337 4.550 0.010 0.000 0.246 289 Y C 1.005 176.922 175.900 0.028 0.000 0.968 289 Y CA 1.517 59.609 58.100 -0.013 0.000 1.961 289 Y CB -1.699 36.712 38.460 -0.081 0.000 1.487 289 Y HN 1.730 nan 8.280 nan 0.000 0.575 290 G N -1.150 107.738 108.800 0.146 0.000 2.341 290 G HA2 0.534 4.500 3.960 0.010 0.000 0.299 290 G HA3 0.534 4.500 3.960 0.010 0.000 0.299 290 G C -1.353 173.743 174.900 0.326 0.000 1.274 290 G CA -1.253 44.026 45.100 0.297 0.000 0.853 290 G HN 0.059 nan 8.290 nan 0.000 0.493 291 R N 0.542 121.247 120.500 0.343 0.000 2.410 291 R HA 0.709 5.056 4.340 0.010 0.000 0.288 291 R C -0.224 176.092 176.300 0.026 0.000 1.051 291 R CA -0.047 56.120 56.100 0.111 0.000 1.021 291 R CB 1.207 31.536 30.300 0.049 0.000 1.032 291 R HN 0.628 nan 8.270 nan 0.000 0.481 292 K N 0.000 120.365 120.400 -0.059 0.000 2.780 292 K HA 0.000 4.326 4.320 0.010 0.000 0.191 292 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 292 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543