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 1pn4_1_D DATA FIRST_RESID 4 DATA SEQUENCE DPVWRFDDRD VILYNIALGA TTKQLKYVYE NDSDFQVIPT FGHLITFNSG DATA SEQUENCE KSQNSFAKLL RNFNPMLLLH GEHYLKVHSW PPPTEGEIKT TFEPIATTPK DATA SEQUENCE GTNVVIVHGS KSVDNKSGEL IYSNEATYFI RNCQADNKVY ADRPAFATNQ DATA SEQUENCE FLAPKRAPDY QVDVPVSEDL AALYRLSGDR NPLQIDPNFA KGAKFPKPIL DATA SEQUENCE HGMCTYGLSA KALIDKFGMF NEIKARFTGI VFPGETLRVL AWKESDDTIV DATA SEQUENCE FQTHVVDRGT IAINNAAIKL VGD 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.361 176.300 0.102 0.000 2.045 4 D CA 0.000 54.047 54.000 0.078 0.000 0.868 4 D CB 0.000 40.850 40.800 0.084 0.000 0.688 5 P HA 0.041 nan 4.420 nan 0.000 0.253 5 P C 0.156 177.558 177.300 0.170 0.000 1.281 5 P CA 0.217 63.411 63.100 0.157 0.000 0.792 5 P CB 0.341 32.130 31.700 0.148 0.000 1.193 6 V N 1.109 121.120 119.914 0.161 0.000 2.370 6 V HA 0.242 4.362 4.120 0.000 0.000 0.279 6 V C -0.426 175.836 176.094 0.281 0.000 1.029 6 V CA -0.808 61.606 62.300 0.189 0.000 0.870 6 V CB 1.257 33.155 31.823 0.125 0.000 0.984 6 V HN 0.103 nan 8.190 nan 0.000 0.451 7 W N 6.732 128.101 121.300 0.115 0.000 2.316 7 W HA 0.545 5.205 4.660 0.000 0.000 0.308 7 W C 0.052 176.701 176.519 0.217 0.000 1.106 7 W CA -1.531 55.907 57.345 0.155 0.000 1.262 7 W CB 0.672 30.222 29.460 0.150 0.000 1.233 7 W HN 0.467 nan 8.180 nan 0.000 0.447 8 R N 7.021 127.660 120.500 0.232 0.000 2.295 8 R HA 0.503 4.843 4.340 0.000 0.000 0.324 8 R C -0.973 175.260 176.300 -0.112 0.000 0.968 8 R CA -0.609 55.450 56.100 -0.068 0.000 0.837 8 R CB 0.840 31.134 30.300 -0.010 0.000 1.133 8 R HN 0.398 nan 8.270 nan 0.000 0.450 9 F N -0.223 119.495 119.950 -0.387 0.000 2.613 9 F HA 0.675 5.202 4.527 0.000 0.000 0.314 9 F C -0.888 174.825 175.800 -0.145 0.000 1.075 9 F CA -1.223 56.593 58.000 -0.308 0.000 0.945 9 F CB 1.601 40.188 39.000 -0.687 0.000 1.310 9 F HN 0.422 nan 8.300 nan 0.000 0.467 10 D N -0.561 119.923 120.400 0.140 0.000 2.867 10 D HA 0.207 4.848 4.640 0.000 0.000 0.308 10 D C 0.107 176.525 176.300 0.196 0.000 1.202 10 D CA -0.084 53.968 54.000 0.087 0.000 1.035 10 D CB -0.059 40.742 40.800 0.001 0.000 1.427 10 D HN 0.541 nan 8.370 nan 0.000 0.570 11 D N -0.654 119.846 120.400 0.166 0.000 2.228 11 D HA -0.246 4.394 4.640 0.000 0.000 0.203 11 D C 1.716 178.149 176.300 0.221 0.000 0.988 11 D CA 1.267 55.420 54.000 0.255 0.000 0.864 11 D CB -0.030 40.827 40.800 0.095 0.000 0.928 11 D HN 0.322 nan 8.370 nan 0.000 0.469 12 R N 0.517 121.113 120.500 0.160 0.000 2.075 12 R HA -0.123 4.217 4.340 0.000 0.000 0.232 12 R C 1.228 177.648 176.300 0.201 0.000 1.126 12 R CA 1.555 57.748 56.100 0.155 0.000 0.963 12 R CB -0.118 30.255 30.300 0.122 0.000 0.858 12 R HN 0.236 nan 8.270 nan 0.000 0.435 13 D N 0.026 120.580 120.400 0.257 0.000 2.117 13 D HA -0.125 4.515 4.640 0.000 0.000 0.198 13 D C 1.972 178.479 176.300 0.345 0.000 0.982 13 D CA 1.158 55.379 54.000 0.368 0.000 0.828 13 D CB 0.000 41.127 40.800 0.545 0.000 0.967 13 D HN 0.104 nan 8.370 nan 0.000 0.464 14 V N 1.754 121.731 119.914 0.105 0.000 2.255 14 V HA -0.243 3.877 4.120 0.000 0.000 0.247 14 V C 2.571 178.705 176.094 0.067 0.000 1.051 14 V CA 1.334 63.511 62.300 -0.206 0.000 1.018 14 V CB -0.385 31.286 31.823 -0.253 0.000 0.641 14 V HN 0.153 nan 8.190 nan 0.000 0.445 15 I N -0.721 119.961 120.570 0.187 0.000 2.202 15 I HA -0.215 3.955 4.170 0.000 0.000 0.242 15 I C 2.407 178.624 176.117 0.167 0.000 1.091 15 I CA 1.220 62.643 61.300 0.205 0.000 1.368 15 I CB -0.459 37.673 38.000 0.220 0.000 1.058 15 I HN 0.301 nan 8.210 nan 0.000 0.410 16 L N 0.372 121.701 121.223 0.177 0.000 2.051 16 L HA -0.303 4.037 4.340 0.000 0.000 0.214 16 L C 2.480 179.453 176.870 0.172 0.000 1.076 16 L CA 2.060 56.994 54.840 0.157 0.000 0.758 16 L CB -1.007 41.147 42.059 0.159 0.000 0.890 16 L HN 0.255 nan 8.230 nan 0.000 0.433 17 Y N 0.351 120.720 120.300 0.116 0.000 2.163 17 Y HA -0.224 4.326 4.550 0.000 0.000 0.288 17 Y C 2.474 178.431 175.900 0.096 0.000 1.136 17 Y CA 2.054 60.237 58.100 0.139 0.000 1.147 17 Y CB -0.382 38.260 38.460 0.302 0.000 0.987 17 Y HN 0.345 nan 8.280 nan 0.000 0.509 18 N N 0.546 119.261 118.700 0.025 0.000 2.120 18 N HA -0.187 4.553 4.740 0.000 0.000 0.188 18 N C 2.012 177.458 175.510 -0.107 0.000 1.024 18 N CA 1.931 54.895 53.050 -0.145 0.000 0.852 18 N CB -0.532 37.892 38.487 -0.104 0.000 1.003 18 N HN 0.439 nan 8.380 nan 0.000 0.424 19 I N 1.095 121.664 120.570 -0.002 0.000 2.208 19 I HA -0.251 3.919 4.170 0.000 0.000 0.245 19 I C 2.210 178.327 176.117 -0.000 0.000 1.097 19 I CA 1.101 62.415 61.300 0.023 0.000 1.363 19 I CB -0.294 37.741 38.000 0.058 0.000 1.051 19 I HN 0.070 nan 8.210 nan 0.000 0.413 20 A N 0.520 123.337 122.820 -0.004 0.000 2.019 20 A HA -0.104 4.216 4.320 0.000 0.000 0.219 20 A C 2.126 179.697 177.584 -0.021 0.000 1.164 20 A CA 1.207 53.261 52.037 0.029 0.000 0.644 20 A CB -0.675 18.394 19.000 0.114 0.000 0.805 20 A HN 0.447 nan 8.150 nan 0.000 0.449 21 L N -1.378 119.768 121.223 -0.128 0.000 2.612 21 L HA 0.200 4.540 4.340 0.000 0.000 0.230 21 L C 1.514 178.330 176.870 -0.089 0.000 1.140 21 L CA 0.567 55.318 54.840 -0.149 0.000 0.896 21 L CB -0.287 41.617 42.059 -0.258 0.000 1.065 21 L HN 0.595 nan 8.230 nan 0.000 0.447 22 G N -0.039 108.731 108.800 -0.050 0.000 2.148 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.203 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.203 22 G C 0.366 175.279 174.900 0.022 0.000 0.993 22 G CA -0.131 44.964 45.100 -0.008 0.000 0.661 22 G HN 0.441 nan 8.290 nan 0.000 0.518 23 A N 0.540 123.367 122.820 0.012 0.000 2.477 23 A HA 0.719 5.039 4.320 0.000 0.000 0.246 23 A C 0.913 178.563 177.584 0.110 0.000 1.078 23 A CA 1.451 53.550 52.037 0.104 0.000 0.770 23 A CB 0.277 19.336 19.000 0.098 0.000 1.011 23 A HN 1.866 nan 8.150 nan 0.000 0.494 24 T N -1.877 112.754 114.554 0.129 0.000 2.888 24 T HA 0.513 4.863 4.350 0.000 0.000 0.288 24 T C 1.134 175.891 174.700 0.094 0.000 1.063 24 T CA 0.177 62.332 62.100 0.091 0.000 1.010 24 T CB 0.773 69.679 68.868 0.064 0.000 1.214 24 T HN 1.009 nan 8.240 nan 0.000 0.533 25 T N -1.377 113.214 114.554 0.062 0.000 2.996 25 T HA -0.058 4.292 4.350 0.000 0.000 0.271 25 T C 1.478 176.200 174.700 0.036 0.000 1.126 25 T CA 0.893 63.019 62.100 0.043 0.000 1.103 25 T CB -0.591 68.284 68.868 0.012 0.000 0.870 25 T HN 0.695 nan 8.240 nan 0.000 0.528 26 K N 0.886 121.309 120.400 0.039 0.000 2.280 26 K HA 0.013 4.333 4.320 0.000 0.000 0.202 26 K C 0.945 177.560 176.600 0.025 0.000 1.047 26 K CA 0.863 57.166 56.287 0.028 0.000 0.942 26 K CB 0.020 32.537 32.500 0.029 0.000 0.739 26 K HN 0.529 nan 8.250 nan 0.000 0.457 27 Q N 0.777 120.605 119.800 0.047 0.000 2.607 27 Q HA 0.207 4.547 4.340 0.000 0.000 0.247 27 Q C 0.321 176.352 176.000 0.052 0.000 1.033 27 Q CA -0.161 55.649 55.803 0.012 0.000 0.769 27 Q CB 1.174 29.924 28.738 0.020 0.000 1.169 27 Q HN 0.151 nan 8.270 nan 0.000 0.508 28 L N 1.355 122.610 121.223 0.053 0.000 2.291 28 L HA -0.178 4.162 4.340 0.000 0.000 0.214 28 L C 2.230 179.208 176.870 0.180 0.000 1.120 28 L CA 1.112 56.032 54.840 0.134 0.000 0.799 28 L CB -0.294 41.844 42.059 0.133 0.000 0.925 28 L HN 0.518 nan 8.230 nan 0.000 0.446 29 K N -0.652 119.783 120.400 0.059 0.000 2.218 29 K HA -0.230 4.090 4.320 0.000 0.000 0.205 29 K C 1.530 178.239 176.600 0.181 0.000 1.046 29 K CA 1.654 57.970 56.287 0.048 0.000 0.933 29 K CB -0.351 32.037 32.500 -0.187 0.000 0.728 29 K HN 0.211 nan 8.250 nan 0.000 0.454 30 Y N 0.618 121.020 120.300 0.171 0.000 2.503 30 Y HA 0.084 4.634 4.550 0.000 0.000 0.277 30 Y C 1.969 178.013 175.900 0.240 0.000 1.102 30 Y CA 0.025 58.207 58.100 0.137 0.000 1.261 30 Y CB 0.793 39.300 38.460 0.077 0.000 1.096 30 Y HN 0.102 nan 8.280 nan 0.000 0.546 31 V N -3.901 116.261 119.914 0.412 0.000 3.346 31 V HA 0.349 4.469 4.120 0.000 0.000 0.309 31 V C -1.020 175.256 176.094 0.304 0.000 1.457 31 V CA -0.237 62.253 62.300 0.315 0.000 1.069 31 V CB -0.131 31.823 31.823 0.217 0.000 0.944 31 V HN 0.053 nan 8.190 nan 0.000 0.449 32 Y N 2.339 122.700 120.300 0.102 0.000 2.332 32 Y HA 0.488 5.038 4.550 0.000 0.000 0.325 32 Y C 0.998 176.627 175.900 -0.453 0.000 1.054 32 Y CA -1.438 56.599 58.100 -0.104 0.000 1.119 32 Y CB 2.000 40.430 38.460 -0.050 0.000 1.168 32 Y HN 0.310 nan 8.280 nan 0.000 0.439 33 E N 2.181 121.732 120.200 -1.081 0.000 2.347 33 E HA -0.131 4.219 4.350 0.000 0.000 0.196 33 E C -0.286 175.552 176.600 -1.270 0.000 1.008 33 E CA 1.118 56.449 56.400 -1.782 0.000 0.852 33 E CB 0.099 29.204 29.700 -0.992 0.000 0.783 33 E HN 0.601 nan 8.360 nan 0.000 0.505 34 N N 1.354 119.202 118.700 -1.421 0.000 2.280 34 N HA 0.007 4.747 4.740 0.000 0.000 0.192 34 N C -0.492 174.674 175.510 -0.573 0.000 1.109 34 N CA 0.080 52.571 53.050 -0.932 0.000 0.855 34 N CB 0.064 38.058 38.487 -0.822 0.000 0.974 34 N HN 0.249 nan 8.380 nan 0.000 0.482 35 D N 0.097 120.194 120.400 -0.506 0.000 2.425 35 D HA 0.006 4.646 4.640 0.000 0.000 0.247 35 D C 1.353 177.639 176.300 -0.023 0.000 1.147 35 D CA 0.040 53.997 54.000 -0.071 0.000 0.879 35 D CB 0.912 41.764 40.800 0.087 0.000 1.179 35 D HN 0.076 nan 8.370 nan 0.000 0.456 36 S N 2.232 117.935 115.700 0.005 0.000 2.440 36 S HA -0.236 4.234 4.470 0.000 0.000 0.238 36 S C 1.225 175.846 174.600 0.035 0.000 1.010 36 S CA 1.016 59.223 58.200 0.012 0.000 0.972 36 S CB 0.039 63.245 63.200 0.010 0.000 0.774 36 S HN 0.597 nan 8.310 nan 0.000 0.501 37 D N -0.111 120.319 120.400 0.050 0.000 2.463 37 D HA 0.293 4.933 4.640 0.000 0.000 0.224 37 D C -0.416 175.929 176.300 0.074 0.000 1.174 37 D CA -0.862 53.162 54.000 0.040 0.000 0.829 37 D CB -0.343 40.462 40.800 0.008 0.000 0.993 37 D HN 0.272 nan 8.370 nan 0.000 0.497 38 F N 2.682 122.595 119.950 -0.061 0.000 2.623 38 F HA 0.171 4.698 4.527 0.000 0.000 0.383 38 F C 0.279 176.053 175.800 -0.044 0.000 1.077 38 F CA 0.478 58.444 58.000 -0.056 0.000 1.268 38 F CB 0.143 39.088 39.000 -0.093 0.000 1.053 38 F HN 0.189 nan 8.300 nan 0.000 0.571 39 Q N 3.808 123.197 119.800 -0.685 0.000 2.702 39 Q HA 0.601 4.941 4.340 0.000 0.000 0.289 39 Q C -2.385 173.343 176.000 -0.453 0.000 0.923 39 Q CA -1.230 54.256 55.803 -0.529 0.000 0.787 39 Q CB 1.728 30.355 28.738 -0.185 0.000 1.476 39 Q HN 0.544 nan 8.270 nan 0.000 0.402 40 V N 2.052 121.730 119.914 -0.393 0.000 2.555 40 V HA 0.504 4.624 4.120 0.000 0.000 0.302 40 V C -0.446 175.556 176.094 -0.152 0.000 1.038 40 V CA -0.986 61.108 62.300 -0.344 0.000 0.887 40 V CB 1.567 33.014 31.823 -0.628 0.000 0.991 40 V HN 0.783 nan 8.190 nan 0.000 0.434 41 I N 9.567 130.079 120.570 -0.097 0.000 2.668 41 I HA 0.152 4.322 4.170 0.000 0.000 0.285 41 I C -1.010 175.173 176.117 0.110 0.000 1.168 41 I CA -0.908 60.387 61.300 -0.009 0.000 1.424 41 I CB 1.013 38.989 38.000 -0.039 0.000 1.377 41 I HN 0.590 nan 8.210 nan 0.000 0.560 42 P HA -0.153 nan 4.420 nan 0.000 0.222 42 P C 1.285 178.699 177.300 0.189 0.000 1.147 42 P CA 1.197 64.326 63.100 0.049 0.000 0.790 42 P CB -0.304 31.341 31.700 -0.091 0.000 0.780 43 T N -4.342 110.407 114.554 0.324 0.000 3.025 43 T HA -0.155 4.195 4.350 0.000 0.000 0.270 43 T C 1.502 176.420 174.700 0.364 0.000 1.126 43 T CA 0.145 62.513 62.100 0.447 0.000 1.105 43 T CB -1.411 67.828 68.868 0.619 0.000 0.884 43 T HN -0.094 nan 8.240 nan 0.000 0.522 44 F N 3.090 123.022 119.950 -0.029 0.000 2.147 44 F HA -0.033 4.494 4.527 0.000 0.000 0.301 44 F C 2.330 177.865 175.800 -0.441 0.000 1.084 44 F CA 1.271 58.955 58.000 -0.527 0.000 1.268 44 F CB -0.894 37.866 39.000 -0.401 0.000 1.009 44 F HN 0.293 nan 8.300 nan 0.000 0.486 45 G N -0.813 107.638 108.800 -0.582 0.000 2.535 45 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 45 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 45 G C 1.601 176.080 174.900 -0.702 0.000 1.122 45 G CA 0.876 45.136 45.100 -1.401 0.000 0.769 45 G HN 0.673 nan 8.290 nan 0.000 0.549 46 H N 0.323 119.142 119.070 -0.418 0.000 2.491 46 H HA 0.106 4.662 4.556 0.000 0.000 0.290 46 H C 2.031 177.143 175.328 -0.360 0.000 1.050 46 H CA 0.453 56.349 56.048 -0.253 0.000 1.309 46 H CB -0.431 29.199 29.762 -0.220 0.000 1.392 46 H HN 0.330 nan 8.280 nan 0.000 0.554 47 L N 1.523 121.982 121.223 -1.274 0.000 2.549 47 L HA -0.102 4.238 4.340 0.000 0.000 0.229 47 L C 2.550 178.713 176.870 -1.180 0.000 1.158 47 L CA 0.670 54.722 54.840 -1.313 0.000 0.842 47 L CB -0.549 40.642 42.059 -1.446 0.000 0.952 47 L HN 0.302 nan 8.230 nan 0.000 0.452 48 I N -3.330 116.722 120.570 -0.863 0.000 2.335 48 I HA -0.236 3.934 4.170 0.000 0.000 0.251 48 I C 2.180 178.127 176.117 -0.283 0.000 1.129 48 I CA 1.588 62.605 61.300 -0.471 0.000 1.402 48 I CB -1.162 36.723 38.000 -0.192 0.000 1.069 48 I HN -0.011 nan 8.210 nan 0.000 0.424 49 T N 0.872 115.195 114.554 -0.385 0.000 2.897 49 T HA -0.091 4.259 4.350 0.000 0.000 0.271 49 T C 1.005 175.294 174.700 -0.684 0.000 1.084 49 T CA 1.783 63.629 62.100 -0.423 0.000 1.123 49 T CB -0.421 68.019 68.868 -0.713 0.000 0.865 49 T HN 0.452 nan 8.240 nan 0.000 0.496 50 F N 0.030 119.846 119.950 -0.225 0.000 2.767 50 F HA 0.376 4.903 4.527 0.000 0.000 0.323 50 F C 1.172 176.802 175.800 -0.284 0.000 1.091 50 F CA -0.681 57.179 58.000 -0.234 0.000 1.192 50 F CB -0.033 38.799 39.000 -0.280 0.000 1.056 50 F HN 0.076 nan 8.300 nan 0.000 0.571 51 N N -1.349 117.186 118.700 -0.274 0.000 2.194 51 N HA 0.084 4.824 4.740 0.000 0.000 0.231 51 N C 0.529 175.998 175.510 -0.068 0.000 1.247 51 N CA 0.108 52.987 53.050 -0.285 0.000 0.884 51 N CB 0.588 38.581 38.487 -0.824 0.000 1.146 51 N HN -0.174 nan 8.380 nan 0.000 0.516 52 S N 0.426 116.137 115.700 0.019 0.000 2.574 52 S HA 0.431 4.901 4.470 0.000 0.000 0.242 52 S C 0.901 175.580 174.600 0.132 0.000 0.982 52 S CA -0.016 58.279 58.200 0.160 0.000 0.977 52 S CB 0.444 63.845 63.200 0.334 0.000 0.814 52 S HN 0.587 nan 8.310 nan 0.000 0.464 53 G N 2.613 111.449 108.800 0.059 0.000 2.681 53 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 53 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 53 G C 0.288 175.173 174.900 -0.025 0.000 1.353 53 G CA -0.206 44.913 45.100 0.030 0.000 0.872 53 G HN 0.296 nan 8.290 nan 0.000 0.557 54 K N 0.292 120.676 120.400 -0.027 0.000 2.209 54 K HA -0.049 4.271 4.320 0.000 0.000 0.204 54 K C 2.775 179.305 176.600 -0.117 0.000 1.048 54 K CA 1.861 58.112 56.287 -0.060 0.000 0.940 54 K CB -0.253 32.224 32.500 -0.038 0.000 0.729 54 K HN 0.764 nan 8.250 nan 0.000 0.451 55 S N 1.057 116.687 115.700 -0.117 0.000 2.595 55 S HA -0.123 4.347 4.470 0.000 0.000 0.235 55 S C 1.666 175.902 174.600 -0.606 0.000 0.974 55 S CA 0.595 58.678 58.200 -0.194 0.000 0.942 55 S CB -0.160 63.034 63.200 -0.011 0.000 0.766 55 S HN 0.318 nan 8.310 nan 0.000 0.536 56 Q N 1.702 121.110 119.800 -0.654 0.000 2.167 56 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 56 Q C 0.994 176.838 176.000 -0.260 0.000 0.970 56 Q CA 1.085 56.415 55.803 -0.788 0.000 0.855 56 Q CB -0.222 28.322 28.738 -0.323 0.000 0.911 56 Q HN 0.622 nan 8.270 nan 0.000 0.438 57 N N 0.281 118.831 118.700 -0.250 0.000 2.322 57 N HA -0.005 4.735 4.740 0.000 0.000 0.216 57 N C 0.907 176.115 175.510 -0.504 0.000 1.144 57 N CA 0.474 53.282 53.050 -0.405 0.000 0.830 57 N CB 0.482 38.778 38.487 -0.319 0.000 1.034 57 N HN 0.199 nan 8.380 nan 0.000 0.484 58 S N 0.528 116.059 115.700 -0.282 0.000 2.447 58 S HA -0.151 4.319 4.470 0.000 0.000 0.233 58 S C 1.789 176.255 174.600 -0.223 0.000 1.006 58 S CA 0.333 58.431 58.200 -0.171 0.000 0.957 58 S CB -0.780 62.424 63.200 0.007 0.000 0.773 58 S HN 0.491 nan 8.310 nan 0.000 0.507 59 F N 2.335 122.031 119.950 -0.424 0.000 2.186 59 F HA 0.343 4.870 4.527 0.000 0.000 0.299 59 F C 2.374 177.991 175.800 -0.304 0.000 1.090 59 F CA 0.137 57.844 58.000 -0.488 0.000 1.307 59 F CB -1.115 37.386 39.000 -0.831 0.000 1.019 59 F HN 0.245 nan 8.300 nan 0.000 0.489 60 A N 1.395 123.558 122.820 -1.095 0.000 2.032 60 A HA -0.221 4.099 4.320 0.000 0.000 0.221 60 A C 2.184 179.595 177.584 -0.289 0.000 1.165 60 A CA 1.845 53.449 52.037 -0.722 0.000 0.645 60 A CB -0.848 17.784 19.000 -0.614 0.000 0.807 60 A HN 0.570 nan 8.150 nan 0.000 0.453 61 K N -0.455 119.810 120.400 -0.225 0.000 2.362 61 K HA 0.037 4.357 4.320 0.000 0.000 0.200 61 K C 1.238 177.797 176.600 -0.067 0.000 1.046 61 K CA 0.868 57.088 56.287 -0.112 0.000 0.952 61 K CB -0.231 32.214 32.500 -0.092 0.000 0.753 61 K HN 0.522 nan 8.250 nan 0.000 0.466 62 L N 0.746 121.925 121.223 -0.073 0.000 2.529 62 L HA 0.138 4.478 4.340 0.000 0.000 0.223 62 L C 0.763 177.628 176.870 -0.010 0.000 1.113 62 L CA -0.013 54.818 54.840 -0.015 0.000 0.861 62 L CB -0.012 42.051 42.059 0.005 0.000 1.012 62 L HN 0.062 nan 8.230 nan 0.000 0.461 63 L N 0.213 121.404 121.223 -0.054 0.000 2.379 63 L HA 0.429 4.769 4.340 0.000 0.000 0.269 63 L C -0.034 176.851 176.870 0.024 0.000 1.084 63 L CA -0.404 54.407 54.840 -0.047 0.000 0.802 63 L CB 1.249 43.185 42.059 -0.204 0.000 1.175 63 L HN 0.069 nan 8.230 nan 0.000 0.448 64 R N 1.427 121.962 120.500 0.058 0.000 2.686 64 R HA 0.307 4.647 4.340 0.000 0.000 0.283 64 R C -0.589 175.772 176.300 0.103 0.000 0.978 64 R CA -1.046 55.097 56.100 0.071 0.000 0.897 64 R CB 1.489 31.814 30.300 0.042 0.000 1.192 64 R HN 0.572 nan 8.270 nan 0.000 0.457 65 N N 1.168 119.922 118.700 0.091 0.000 2.716 65 N HA -0.245 4.495 4.740 0.000 0.000 0.250 65 N C -0.969 174.627 175.510 0.143 0.000 1.033 65 N CA 0.786 53.886 53.050 0.083 0.000 0.727 65 N CB -0.934 37.585 38.487 0.053 0.000 0.950 65 N HN 0.417 nan 8.380 nan 0.000 0.541 66 F N 1.308 121.257 119.950 -0.001 0.000 2.466 66 F HA 0.336 4.863 4.527 0.000 0.000 0.363 66 F C 0.452 176.257 175.800 0.007 0.000 1.109 66 F CA -1.299 56.707 58.000 0.009 0.000 1.161 66 F CB 0.230 39.233 39.000 0.005 0.000 1.117 66 F HN -0.024 nan 8.300 nan 0.000 0.539 67 N N 8.788 127.270 118.700 -0.363 0.000 2.437 67 N HA 0.309 5.049 4.740 0.000 0.000 0.259 67 N C -1.948 173.142 175.510 -0.701 0.000 0.983 67 N CA -2.291 50.467 53.050 -0.488 0.000 0.937 67 N CB 1.792 40.166 38.487 -0.190 0.000 1.122 67 N HN 0.277 nan 8.380 nan 0.000 0.499 68 P HA -0.098 nan 4.420 nan 0.000 0.221 68 P C 1.718 179.031 177.300 0.022 0.000 1.150 68 P CA 0.822 63.681 63.100 -0.401 0.000 0.800 68 P CB 0.433 31.987 31.700 -0.244 0.000 0.787 69 M N -0.731 118.877 119.600 0.014 0.000 2.116 69 M HA -0.167 4.313 4.480 0.000 0.000 0.255 69 M C 1.632 177.982 176.300 0.084 0.000 1.075 69 M CA 1.817 57.126 55.300 0.014 0.000 1.087 69 M CB -0.671 31.756 32.600 -0.290 0.000 1.340 69 M HN -0.035 nan 8.290 nan 0.000 0.402 70 L N -0.316 120.945 121.223 0.063 0.000 2.653 70 L HA 0.215 4.555 4.340 0.000 0.000 0.231 70 L C 0.512 177.528 176.870 0.243 0.000 1.153 70 L CA -0.506 54.410 54.840 0.126 0.000 0.933 70 L CB -0.166 41.941 42.059 0.079 0.000 1.175 70 L HN 0.220 nan 8.230 nan 0.000 0.473 71 L N 1.410 122.801 121.223 0.280 0.000 2.371 71 L HA 0.423 4.763 4.340 0.000 0.000 0.272 71 L C -0.750 176.287 176.870 0.279 0.000 1.124 71 L CA -0.056 54.976 54.840 0.320 0.000 0.816 71 L CB 0.928 43.185 42.059 0.330 0.000 1.129 71 L HN 0.015 nan 8.230 nan 0.000 0.448 72 L N 4.191 125.603 121.223 0.315 0.000 2.401 72 L HA 0.375 4.715 4.340 0.000 0.000 0.266 72 L C -0.570 176.526 176.870 0.376 0.000 0.991 72 L CA -0.783 54.232 54.840 0.292 0.000 0.818 72 L CB 1.862 44.094 42.059 0.288 0.000 1.321 72 L HN 0.573 nan 8.230 nan 0.000 0.413 73 H N 0.952 120.159 119.070 0.229 0.000 3.091 73 H HA 0.049 4.605 4.556 0.000 0.000 0.289 73 H C 0.759 176.348 175.328 0.436 0.000 0.995 73 H CA 0.344 56.596 56.048 0.340 0.000 1.461 73 H CB 1.199 31.031 29.762 0.115 0.000 1.510 73 H HN 0.810 nan 8.280 nan 0.000 0.546 74 G N 3.728 112.963 108.800 0.726 0.000 2.556 74 G HA2 0.023 3.983 3.960 0.000 0.000 0.209 74 G HA3 0.023 3.983 3.960 0.000 0.000 0.209 74 G C -0.162 174.968 174.900 0.383 0.000 1.159 74 G CA 0.013 45.421 45.100 0.513 0.000 0.828 74 G HN 0.591 nan 8.290 nan 0.000 0.553 75 E N -1.237 119.149 120.200 0.310 0.000 2.383 75 E HA 0.509 4.859 4.350 0.000 0.000 0.275 75 E C -1.950 174.711 176.600 0.102 0.000 0.918 75 E CA -0.714 55.692 56.400 0.010 0.000 0.764 75 E CB 2.524 32.228 29.700 0.006 0.000 1.252 75 E HN 0.223 nan 8.360 nan 0.000 0.449 76 H N 0.346 119.334 119.070 -0.137 0.000 2.865 76 H HA 0.383 4.939 4.556 0.000 0.000 0.362 76 H C -2.042 173.425 175.328 0.232 0.000 1.114 76 H CA -0.561 55.504 56.048 0.029 0.000 1.208 76 H CB 1.177 30.812 29.762 -0.212 0.000 1.727 76 H HN 0.493 nan 8.280 nan 0.000 0.534 77 Y N 5.063 125.210 120.300 -0.256 0.000 2.446 77 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 77 Y C -2.109 173.801 175.900 0.016 0.000 0.984 77 Y CA -1.184 56.926 58.100 0.018 0.000 1.058 77 Y CB 1.245 39.721 38.460 0.027 0.000 1.220 77 Y HN 0.650 nan 8.280 nan 0.000 0.455 78 L N 6.104 127.028 121.223 -0.498 0.000 2.493 78 L HA 0.567 4.907 4.340 0.000 0.000 0.265 78 L C -1.907 174.644 176.870 -0.533 0.000 0.954 78 L CA -0.617 54.032 54.840 -0.317 0.000 0.844 78 L CB 1.980 44.157 42.059 0.196 0.000 1.302 78 L HN 0.721 nan 8.230 nan 0.000 0.405 79 K N 3.766 123.932 120.400 -0.389 0.000 2.324 79 K HA 0.763 5.084 4.320 0.000 0.000 0.253 79 K C -1.704 174.896 176.600 0.001 0.000 0.932 79 K CA -0.741 55.395 56.287 -0.251 0.000 0.799 79 K CB 2.036 34.338 32.500 -0.330 0.000 1.154 79 K HN 0.488 nan 8.250 nan 0.000 0.425 80 V N 5.755 125.696 119.914 0.045 0.000 2.318 80 V HA 0.169 4.289 4.120 0.000 0.000 0.271 80 V C 0.757 176.856 176.094 0.008 0.000 1.030 80 V CA -0.494 61.916 62.300 0.184 0.000 0.844 80 V CB 0.810 32.856 31.823 0.371 0.000 1.015 80 V HN 0.879 nan 8.190 nan 0.000 0.460 81 H N 1.839 120.954 119.070 0.074 0.000 2.525 81 H HA 0.122 4.678 4.556 0.000 0.000 0.275 81 H C 1.022 176.377 175.328 0.045 0.000 0.984 81 H CA 0.550 56.629 56.048 0.052 0.000 1.264 81 H CB 0.936 30.711 29.762 0.022 0.000 1.432 81 H HN 0.556 nan 8.280 nan 0.000 0.549 82 S N 0.879 116.643 115.700 0.106 0.000 2.669 82 S HA 0.122 4.592 4.470 0.000 0.000 0.315 82 S C -0.981 173.644 174.600 0.042 0.000 1.106 82 S CA -0.731 57.499 58.200 0.049 0.000 1.107 82 S CB 0.469 63.640 63.200 -0.049 0.000 0.990 82 S HN 0.324 nan 8.310 nan 0.000 0.471 83 W N 6.809 128.085 121.300 -0.040 0.000 2.365 83 W HA 0.443 5.103 4.660 0.000 0.000 0.316 83 W C -2.145 174.354 176.519 -0.033 0.000 1.164 83 W CA -1.733 55.589 57.345 -0.038 0.000 1.204 83 W CB 1.258 30.701 29.460 -0.030 0.000 1.213 83 W HN 0.536 nan 8.180 nan 0.000 0.539 84 P HA 0.320 nan 4.420 nan 0.000 0.278 84 P C -2.637 174.154 177.300 -0.848 0.000 1.258 84 P CA -1.300 60.899 63.100 -1.502 0.000 0.811 84 P CB 0.246 31.368 31.700 -0.963 0.000 1.063 85 P HA 0.133 nan 4.420 nan 0.000 0.268 85 P C -2.334 174.809 177.300 -0.261 0.000 1.204 85 P CA -0.958 61.901 63.100 -0.402 0.000 0.768 85 P CB -0.910 30.669 31.700 -0.201 0.000 0.842 86 P HA 0.043 nan 4.420 nan 0.000 0.276 86 P C 0.965 178.313 177.300 0.080 0.000 1.235 86 P CA 0.076 63.170 63.100 -0.010 0.000 0.772 86 P CB 0.324 32.079 31.700 0.091 0.000 0.871 87 T N -0.738 113.809 114.554 -0.011 0.000 3.088 87 T HA 0.046 4.396 4.350 0.000 0.000 0.259 87 T C 0.428 175.246 174.700 0.195 0.000 1.122 87 T CA 0.236 62.313 62.100 -0.038 0.000 1.095 87 T CB -0.218 68.538 68.868 -0.187 0.000 0.930 87 T HN 0.648 nan 8.240 nan 0.000 0.508 88 E N -0.970 119.311 120.200 0.135 0.000 2.392 88 E HA 0.619 4.969 4.350 0.000 0.000 0.279 88 E C -0.271 175.994 176.600 -0.557 0.000 0.964 88 E CA -1.051 55.224 56.400 -0.209 0.000 0.777 88 E CB 1.459 31.074 29.700 -0.141 0.000 1.249 88 E HN 0.300 nan 8.360 nan 0.000 0.449 89 G N 1.105 109.233 108.800 -1.120 0.000 2.340 89 G HA2 0.159 4.119 3.960 0.000 0.000 0.282 89 G HA3 0.159 4.119 3.960 0.000 0.000 0.282 89 G C -1.691 172.635 174.900 -0.958 0.000 1.312 89 G CA -0.774 43.840 45.100 -0.810 0.000 0.942 89 G HN 0.563 nan 8.290 nan 0.000 0.495 90 E N -0.466 119.483 120.200 -0.420 0.000 2.234 90 E HA 0.632 4.982 4.350 0.000 0.000 0.266 90 E C -0.989 175.618 176.600 0.011 0.000 0.877 90 E CA -0.628 55.658 56.400 -0.189 0.000 0.758 90 E CB 2.642 32.277 29.700 -0.108 0.000 1.170 90 E HN 0.418 nan 8.360 nan 0.000 0.415 91 I N 2.774 123.445 120.570 0.168 0.000 2.468 91 I HA 0.223 4.393 4.170 0.000 0.000 0.285 91 I C -0.426 175.823 176.117 0.220 0.000 1.039 91 I CA -0.689 60.750 61.300 0.231 0.000 1.074 91 I CB 1.794 40.021 38.000 0.378 0.000 1.228 91 I HN 0.250 nan 8.210 nan 0.000 0.436 92 K N 5.140 125.620 120.400 0.133 0.000 2.227 92 K HA 0.474 4.794 4.320 0.000 0.000 0.280 92 K C -0.764 175.877 176.600 0.067 0.000 1.041 92 K CA -0.084 56.265 56.287 0.105 0.000 0.905 92 K CB 1.070 33.610 32.500 0.066 0.000 1.068 92 K HN 0.505 nan 8.250 nan 0.000 0.470 93 T N 2.700 117.285 114.554 0.052 0.000 2.823 93 T HA 0.274 4.624 4.350 0.000 0.000 0.279 93 T C -0.849 173.781 174.700 -0.117 0.000 0.998 93 T CA -0.491 61.551 62.100 -0.098 0.000 0.994 93 T CB 1.644 70.378 68.868 -0.223 0.000 0.960 93 T HN 0.503 nan 8.240 nan 0.000 0.448 94 T N 3.489 117.912 114.554 -0.218 0.000 2.779 94 T HA 0.592 4.942 4.350 0.000 0.000 0.280 94 T C -0.813 173.714 174.700 -0.288 0.000 0.987 94 T CA -0.401 61.629 62.100 -0.117 0.000 0.966 94 T CB 0.212 69.050 68.868 -0.051 0.000 0.933 94 T HN 0.305 nan 8.240 nan 0.000 0.442 95 F N 2.503 122.431 119.950 -0.037 0.000 2.443 95 F HA 0.527 5.054 4.527 0.000 0.000 0.335 95 F C 0.756 176.517 175.800 -0.066 0.000 1.104 95 F CA -1.093 56.835 58.000 -0.119 0.000 1.013 95 F CB 1.380 40.323 39.000 -0.095 0.000 1.136 95 F HN 0.547 nan 8.300 nan 0.000 0.470 96 E N 2.874 123.099 120.200 0.042 0.000 2.343 96 E HA 0.553 4.903 4.350 0.000 0.000 0.270 96 E C -3.134 173.520 176.600 0.091 0.000 0.895 96 E CA -2.675 53.765 56.400 0.065 0.000 0.767 96 E CB 2.263 31.980 29.700 0.029 0.000 1.248 96 E HN 0.148 nan 8.360 nan 0.000 0.440 97 P HA 0.162 nan 4.420 nan 0.000 0.275 97 P C -0.172 177.144 177.300 0.027 0.000 1.228 97 P CA -0.212 62.911 63.100 0.040 0.000 0.786 97 P CB 1.438 32.942 31.700 -0.326 0.000 0.927 98 I N 0.715 121.357 120.570 0.120 0.000 3.565 98 I HA 0.295 4.465 4.170 0.000 0.000 0.287 98 I C 0.883 177.157 176.117 0.262 0.000 1.193 98 I CA 0.413 61.809 61.300 0.161 0.000 1.402 98 I CB 0.369 38.419 38.000 0.083 0.000 1.284 98 I HN 0.401 nan 8.210 nan 0.000 0.454 99 A N 0.472 123.440 122.820 0.246 0.000 2.594 99 A HA 0.601 4.921 4.320 0.000 0.000 0.296 99 A C -0.674 177.018 177.584 0.180 0.000 1.056 99 A CA -0.344 51.830 52.037 0.228 0.000 0.693 99 A CB 0.965 20.019 19.000 0.091 0.000 1.278 99 A HN 0.082 nan 8.150 nan 0.000 0.408 100 T N -0.897 113.758 114.554 0.168 0.000 2.886 100 T HA 0.819 5.169 4.350 0.000 0.000 0.292 100 T C -0.709 174.012 174.700 0.036 0.000 1.012 100 T CA -0.513 61.644 62.100 0.094 0.000 0.982 100 T CB 1.717 70.659 68.868 0.124 0.000 1.018 100 T HN 0.927 nan 8.240 nan 0.000 0.451 101 T N 4.448 119.003 114.554 0.002 0.000 3.031 101 T HA 0.521 4.871 4.350 0.000 0.000 0.305 101 T C -2.987 171.689 174.700 -0.041 0.000 0.985 101 T CA -1.044 61.046 62.100 -0.018 0.000 1.008 101 T CB 1.713 70.570 68.868 -0.017 0.000 1.005 101 T HN 0.428 nan 8.240 nan 0.000 0.444 102 P HA 0.272 nan 4.420 nan 0.000 0.268 102 P C -0.600 176.668 177.300 -0.053 0.000 1.204 102 P CA -0.489 62.582 63.100 -0.049 0.000 0.768 102 P CB 0.492 32.174 31.700 -0.029 0.000 0.842 103 K N 3.104 123.456 120.400 -0.080 0.000 2.701 103 K HA 0.452 4.772 4.320 0.000 0.000 0.212 103 K C 0.783 177.366 176.600 -0.029 0.000 1.035 103 K CA -0.176 56.082 56.287 -0.048 0.000 1.048 103 K CB 1.112 33.580 32.500 -0.053 0.000 1.234 103 K HN 0.798 nan 8.250 nan 0.000 0.540 104 G N 2.056 110.852 108.800 -0.005 0.000 2.556 104 G HA2 -0.443 3.517 3.960 0.000 0.000 0.283 104 G HA3 -0.443 3.517 3.960 0.000 0.000 0.283 104 G C 0.916 175.814 174.900 -0.004 0.000 1.177 104 G CA 0.853 45.957 45.100 0.008 0.000 0.978 104 G HN 0.461 nan 8.290 nan 0.000 0.554 105 T N -0.150 114.409 114.554 0.009 0.000 3.085 105 T HA 0.139 4.489 4.350 0.000 0.000 0.263 105 T C 1.048 175.740 174.700 -0.015 0.000 1.127 105 T CA 1.327 63.431 62.100 0.006 0.000 1.103 105 T CB -0.302 68.579 68.868 0.021 0.000 0.921 105 T HN 0.663 nan 8.240 nan 0.000 0.510 106 N N 0.943 119.611 118.700 -0.053 0.000 2.379 106 N HA 0.492 5.232 4.740 0.000 0.000 0.260 106 N C -1.022 174.349 175.510 -0.233 0.000 1.254 106 N CA -0.442 52.497 53.050 -0.185 0.000 0.958 106 N CB 1.433 39.675 38.487 -0.408 0.000 1.208 106 N HN 0.038 nan 8.380 nan 0.000 0.532 107 V N 0.835 120.555 119.914 -0.323 0.000 2.760 107 V HA 0.259 4.379 4.120 0.000 0.000 0.309 107 V C -0.505 175.402 176.094 -0.311 0.000 1.077 107 V CA -0.789 61.370 62.300 -0.236 0.000 0.910 107 V CB 2.310 34.070 31.823 -0.106 0.000 1.008 107 V HN 0.319 nan 8.190 nan 0.000 0.424 108 V N 6.235 126.028 119.914 -0.202 0.000 2.347 108 V HA 0.534 4.654 4.120 0.000 0.000 0.280 108 V C -0.229 175.844 176.094 -0.036 0.000 1.021 108 V CA -0.376 61.865 62.300 -0.098 0.000 0.847 108 V CB 1.462 33.265 31.823 -0.033 0.000 0.990 108 V HN 0.713 nan 8.190 nan 0.000 0.444 109 I N 5.378 125.934 120.570 -0.023 0.000 2.474 109 I HA 0.651 4.821 4.170 0.000 0.000 0.294 109 I C -0.927 175.136 176.117 -0.092 0.000 1.005 109 I CA -0.569 60.714 61.300 -0.030 0.000 1.113 109 I CB 1.946 39.932 38.000 -0.024 0.000 1.289 109 I HN 0.354 nan 8.210 nan 0.000 0.436 110 V N 7.190 127.077 119.914 -0.045 0.000 2.384 110 V HA 0.370 4.490 4.120 0.000 0.000 0.287 110 V C -0.466 175.634 176.094 0.009 0.000 1.020 110 V CA -0.482 61.779 62.300 -0.064 0.000 0.850 110 V CB 1.194 33.007 31.823 -0.017 0.000 0.987 110 V HN 0.658 nan 8.190 nan 0.000 0.436 111 H N 3.277 122.224 119.070 -0.205 0.000 2.646 111 H HA 0.611 5.167 4.556 0.000 0.000 0.328 111 H C 0.100 175.411 175.328 -0.028 0.000 0.998 111 H CA -0.398 55.593 56.048 -0.095 0.000 1.225 111 H CB 1.761 31.439 29.762 -0.140 0.000 1.457 111 H HN 0.819 nan 8.280 nan 0.000 0.505 112 G N 2.024 110.757 108.800 -0.112 0.000 2.462 112 G HA2 0.464 4.425 3.960 0.000 0.000 0.319 112 G HA3 0.464 4.425 3.960 0.000 0.000 0.319 112 G C -0.944 173.819 174.900 -0.229 0.000 1.171 112 G CA -0.302 44.725 45.100 -0.122 0.000 0.920 112 G HN 0.625 nan 8.290 nan 0.000 0.499 113 S N -0.552 115.036 115.700 -0.188 0.000 2.567 113 S HA 0.681 5.151 4.470 0.000 0.000 0.270 113 S C -1.361 173.122 174.600 -0.195 0.000 1.152 113 S CA -1.039 56.964 58.200 -0.328 0.000 0.835 113 S CB 2.137 64.971 63.200 -0.610 0.000 1.115 113 S HN 0.635 nan 8.310 nan 0.000 0.459 114 K N 0.812 121.078 120.400 -0.223 0.000 2.464 114 K HA 0.703 5.023 4.320 0.000 0.000 0.253 114 K C -1.493 175.038 176.600 -0.115 0.000 0.933 114 K CA -0.829 55.390 56.287 -0.114 0.000 0.801 114 K CB 2.419 34.864 32.500 -0.091 0.000 1.271 114 K HN 0.655 nan 8.250 nan 0.000 0.430 115 S N 1.510 117.194 115.700 -0.027 0.000 2.779 115 S HA 0.341 4.811 4.470 0.000 0.000 0.293 115 S C -0.651 173.970 174.600 0.034 0.000 1.150 115 S CA -0.853 57.365 58.200 0.030 0.000 1.057 115 S CB 1.296 64.585 63.200 0.149 0.000 1.021 115 S HN 0.438 nan 8.310 nan 0.000 0.485 116 V N 0.250 120.175 119.914 0.018 0.000 2.881 116 V HA 0.669 4.789 4.120 0.000 0.000 0.316 116 V C -0.331 175.776 176.094 0.021 0.000 1.070 116 V CA -1.159 61.139 62.300 -0.003 0.000 0.976 116 V CB 1.547 33.358 31.823 -0.019 0.000 1.038 116 V HN 0.685 nan 8.190 nan 0.000 0.446 117 D N 2.161 122.561 120.400 -0.000 0.000 2.450 117 D HA 0.051 4.691 4.640 0.000 0.000 0.247 117 D C 1.032 177.334 176.300 0.004 0.000 1.162 117 D CA 0.584 54.586 54.000 0.003 0.000 0.879 117 D CB 0.811 41.599 40.800 -0.021 0.000 1.163 117 D HN 0.795 nan 8.370 nan 0.000 0.472 118 N N 3.035 121.742 118.700 0.011 0.000 2.381 118 N HA -0.176 4.564 4.740 0.000 0.000 0.182 118 N C 1.252 176.760 175.510 -0.003 0.000 1.025 118 N CA 1.102 54.159 53.050 0.012 0.000 0.888 118 N CB 0.146 38.644 38.487 0.020 0.000 0.965 118 N HN 0.363 nan 8.380 nan 0.000 0.438 119 K N -0.585 119.805 120.400 -0.017 0.000 2.214 119 K HA 0.153 4.473 4.320 0.000 0.000 0.201 119 K C 1.895 178.485 176.600 -0.017 0.000 1.049 119 K CA 1.312 57.587 56.287 -0.019 0.000 0.978 119 K CB -0.482 32.001 32.500 -0.030 0.000 0.842 119 K HN 0.102 nan 8.250 nan 0.000 0.474 120 S N -1.172 114.516 115.700 -0.019 0.000 2.439 120 S HA 0.187 4.657 4.470 0.000 0.000 0.224 120 S C 1.646 176.237 174.600 -0.015 0.000 1.029 120 S CA 0.684 58.873 58.200 -0.018 0.000 0.946 120 S CB -0.187 62.999 63.200 -0.022 0.000 0.797 120 S HN 0.635 nan 8.310 nan 0.000 0.504 121 G N 1.071 109.863 108.800 -0.014 0.000 2.176 121 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 121 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 121 G C -0.133 174.753 174.900 -0.024 0.000 0.979 121 G CA 0.318 45.409 45.100 -0.015 0.000 0.641 121 G HN 0.751 nan 8.290 nan 0.000 0.530 122 E N 0.429 120.613 120.200 -0.026 0.000 2.415 122 E HA 0.285 4.635 4.350 0.000 0.000 0.263 122 E C 0.356 176.927 176.600 -0.047 0.000 0.995 122 E CA -0.720 55.661 56.400 -0.032 0.000 0.915 122 E CB 0.275 29.957 29.700 -0.030 0.000 0.951 122 E HN 0.326 nan 8.360 nan 0.000 0.449 123 L N 6.841 128.026 121.223 -0.063 0.000 2.500 123 L HA -0.013 4.327 4.340 0.000 0.000 0.272 123 L C 0.488 177.312 176.870 -0.077 0.000 1.149 123 L CA 0.319 55.097 54.840 -0.104 0.000 0.897 123 L CB 0.432 42.367 42.059 -0.207 0.000 1.178 123 L HN 0.643 nan 8.230 nan 0.000 0.473 124 I N 4.825 125.333 120.570 -0.104 0.000 2.899 124 I HA 0.114 4.284 4.170 0.000 0.000 0.257 124 I C -0.166 175.809 176.117 -0.236 0.000 1.115 124 I CA 0.515 61.660 61.300 -0.260 0.000 1.451 124 I CB -0.781 36.960 38.000 -0.431 0.000 1.251 124 I HN 0.384 nan 8.210 nan 0.000 0.456 125 Y N 0.204 120.596 120.300 0.153 0.000 2.477 125 Y HA 0.551 5.101 4.550 0.000 0.000 0.347 125 Y C 0.102 176.096 175.900 0.157 0.000 0.981 125 Y CA -1.111 57.097 58.100 0.181 0.000 1.033 125 Y CB 1.854 40.370 38.460 0.093 0.000 1.245 125 Y HN -0.208 nan 8.280 nan 0.000 0.455 126 S N 2.591 118.527 115.700 0.394 0.000 2.532 126 S HA 0.578 5.048 4.470 0.000 0.000 0.301 126 S C -0.950 173.726 174.600 0.127 0.000 1.083 126 S CA -0.904 57.440 58.200 0.239 0.000 1.025 126 S CB 0.994 64.426 63.200 0.387 0.000 1.056 126 S HN 0.593 nan 8.310 nan 0.000 0.494 127 N N 1.661 120.404 118.700 0.072 0.000 2.235 127 N HA 0.331 5.071 4.740 0.000 0.000 0.293 127 N C -1.650 173.871 175.510 0.018 0.000 1.083 127 N CA -0.482 52.583 53.050 0.025 0.000 0.801 127 N CB 2.276 40.806 38.487 0.072 0.000 1.559 127 N HN 0.593 nan 8.380 nan 0.000 0.472 128 E N 0.902 121.080 120.200 -0.037 0.000 2.255 128 E HA 0.486 4.836 4.350 0.000 0.000 0.256 128 E C -1.132 175.298 176.600 -0.283 0.000 0.887 128 E CA -0.701 55.661 56.400 -0.064 0.000 0.782 128 E CB 1.992 31.732 29.700 0.067 0.000 1.214 128 E HN 0.548 nan 8.360 nan 0.000 0.417 129 A N 2.725 125.416 122.820 -0.214 0.000 2.276 129 A HA 0.532 4.852 4.320 0.000 0.000 0.316 129 A C -0.150 177.189 177.584 -0.407 0.000 1.229 129 A CA -0.438 51.499 52.037 -0.167 0.000 0.851 129 A CB 0.915 19.855 19.000 -0.101 0.000 1.165 129 A HN 0.440 nan 8.150 nan 0.000 0.513 130 T N 3.216 117.652 114.554 -0.197 0.000 2.758 130 T HA 0.504 4.854 4.350 0.000 0.000 0.285 130 T C -1.213 173.434 174.700 -0.087 0.000 0.981 130 T CA 0.200 62.194 62.100 -0.176 0.000 0.965 130 T CB 0.030 68.909 68.868 0.019 0.000 0.927 130 T HN 0.381 nan 8.240 nan 0.000 0.448 131 Y N 2.218 122.553 120.300 0.058 0.000 2.331 131 Y HA 0.529 5.079 4.550 0.000 0.000 0.338 131 Y C -0.311 175.669 175.900 0.133 0.000 0.992 131 Y CA -2.156 55.977 58.100 0.055 0.000 1.121 131 Y CB 0.650 39.002 38.460 -0.181 0.000 1.184 131 Y HN 0.593 nan 8.280 nan 0.000 0.469 132 F N 5.202 125.307 119.950 0.259 0.000 2.361 132 F HA 0.604 5.131 4.527 0.000 0.000 0.364 132 F C -0.748 175.166 175.800 0.190 0.000 1.120 132 F CA -1.163 56.949 58.000 0.187 0.000 1.102 132 F CB 0.203 39.310 39.000 0.179 0.000 1.183 132 F HN 0.331 nan 8.300 nan 0.000 0.476 133 I N 6.901 127.509 120.570 0.063 0.000 2.382 133 I HA 0.407 4.577 4.170 0.000 0.000 0.286 133 I C -0.219 175.955 176.117 0.095 0.000 1.002 133 I CA -0.806 60.602 61.300 0.180 0.000 1.135 133 I CB 1.438 39.548 38.000 0.185 0.000 1.288 133 I HN 0.454 nan 8.210 nan 0.000 0.448 134 R N 4.961 125.591 120.500 0.216 0.000 2.531 134 R HA 0.277 4.617 4.340 0.000 0.000 0.273 134 R C 0.057 176.420 176.300 0.105 0.000 1.070 134 R CA -0.653 55.548 56.100 0.167 0.000 1.112 134 R CB 0.249 30.665 30.300 0.194 0.000 1.049 134 R HN 0.583 nan 8.270 nan 0.000 0.508 135 N N -0.102 118.639 118.700 0.068 0.000 2.705 135 N HA -0.194 4.546 4.740 0.000 0.000 0.255 135 N C -1.098 174.449 175.510 0.062 0.000 1.008 135 N CA 0.868 53.947 53.050 0.048 0.000 0.742 135 N CB -0.959 37.546 38.487 0.031 0.000 0.906 135 N HN 0.547 nan 8.380 nan 0.000 0.541 136 C N 0.433 119.767 119.300 0.057 0.000 2.880 136 C HA 0.573 5.033 4.460 0.000 0.000 0.320 136 C C -0.889 174.119 174.990 0.030 0.000 1.176 136 C CA -0.473 58.593 59.018 0.079 0.000 1.390 136 C CB 1.712 29.532 27.740 0.133 0.000 1.846 136 C HN 0.440 nan 8.230 nan 0.000 0.478 137 Q N 2.236 122.057 119.800 0.035 0.000 2.399 137 Q HA 0.935 5.275 4.340 0.000 0.000 0.276 137 Q C -0.617 175.391 176.000 0.013 0.000 1.098 137 Q CA -0.245 55.567 55.803 0.014 0.000 0.827 137 Q CB 2.026 30.773 28.738 0.016 0.000 1.386 137 Q HN 1.147 nan 8.270 nan 0.000 0.443 138 A N 0.493 123.317 122.820 0.006 0.000 2.601 138 A HA 0.571 4.891 4.320 0.000 0.000 0.291 138 A C -1.511 176.081 177.584 0.014 0.000 1.075 138 A CA -0.869 51.176 52.037 0.013 0.000 0.671 138 A CB 1.073 20.079 19.000 0.011 0.000 1.277 138 A HN 0.614 nan 8.150 nan 0.000 0.417 139 D N 1.061 121.478 120.400 0.028 0.000 2.368 139 D HA 0.080 4.720 4.640 0.000 0.000 0.240 139 D C -0.305 176.000 176.300 0.008 0.000 1.169 139 D CA 0.225 54.236 54.000 0.019 0.000 0.906 139 D CB 0.633 41.451 40.800 0.031 0.000 1.187 139 D HN 0.460 nan 8.370 nan 0.000 0.435 140 N N 2.183 120.874 118.700 -0.015 0.000 2.555 140 N HA 0.053 4.793 4.740 0.000 0.000 0.244 140 N C -0.870 174.599 175.510 -0.069 0.000 1.114 140 N CA 0.140 53.172 53.050 -0.031 0.000 0.963 140 N CB 0.102 38.570 38.487 -0.032 0.000 1.276 140 N HN 0.206 nan 8.380 nan 0.000 0.510 141 K N 1.051 121.398 120.400 -0.088 0.000 2.435 141 K HA 0.519 4.839 4.320 0.000 0.000 0.251 141 K C -1.191 175.263 176.600 -0.243 0.000 0.954 141 K CA -0.877 55.264 56.287 -0.244 0.000 0.820 141 K CB 2.490 34.733 32.500 -0.430 0.000 1.292 141 K HN -0.023 nan 8.250 nan 0.000 0.436 142 V N 3.241 122.949 119.914 -0.343 0.000 2.447 142 V HA 0.209 4.329 4.120 0.000 0.000 0.292 142 V C -0.787 175.158 176.094 -0.249 0.000 1.021 142 V CA -0.554 61.634 62.300 -0.186 0.000 0.850 142 V CB 0.902 32.669 31.823 -0.093 0.000 1.005 142 V HN 0.786 nan 8.190 nan 0.000 0.426 143 Y N 2.571 122.878 120.300 0.013 0.000 2.497 143 Y HA 0.683 5.233 4.550 0.000 0.000 0.265 143 Y C 1.085 176.995 175.900 0.017 0.000 1.111 143 Y CA 0.466 58.577 58.100 0.019 0.000 1.288 143 Y CB 0.629 39.109 38.460 0.034 0.000 1.082 143 Y HN 0.649 nan 8.280 nan 0.000 0.536 144 A N -0.609 122.304 122.820 0.155 0.000 2.574 144 A HA 0.443 4.763 4.320 0.000 0.000 0.297 144 A C -1.416 176.197 177.584 0.048 0.000 1.062 144 A CA -0.943 51.149 52.037 0.093 0.000 0.686 144 A CB 0.820 19.876 19.000 0.093 0.000 1.285 144 A HN -0.034 nan 8.150 nan 0.000 0.403 145 D N 1.297 121.715 120.400 0.030 0.000 2.400 145 D HA 0.269 4.909 4.640 0.000 0.000 0.238 145 D C -0.035 176.268 176.300 0.005 0.000 1.157 145 D CA 0.554 54.560 54.000 0.011 0.000 0.889 145 D CB 0.558 41.363 40.800 0.009 0.000 1.199 145 D HN 0.386 nan 8.370 nan 0.000 0.436 146 R N 1.497 121.987 120.500 -0.018 0.000 2.670 146 R HA 0.405 4.745 4.340 0.000 0.000 0.289 146 R C -2.264 174.001 176.300 -0.058 0.000 0.965 146 R CA -1.529 54.542 56.100 -0.047 0.000 0.899 146 R CB 1.619 31.875 30.300 -0.074 0.000 1.173 146 R HN 0.311 nan 8.270 nan 0.000 0.456 147 P HA 0.102 nan 4.420 nan 0.000 0.271 147 P C 0.358 177.604 177.300 -0.091 0.000 1.218 147 P CA -0.148 62.920 63.100 -0.053 0.000 0.780 147 P CB 0.749 32.437 31.700 -0.019 0.000 0.901 148 A N 2.224 125.026 122.820 -0.031 0.000 1.948 148 A HA -0.235 4.085 4.320 0.000 0.000 0.220 148 A C 1.910 179.450 177.584 -0.075 0.000 1.177 148 A CA 1.350 53.350 52.037 -0.061 0.000 0.636 148 A CB -1.503 17.477 19.000 -0.035 0.000 0.815 148 A HN 0.577 nan 8.150 nan 0.000 0.449 149 F N 0.414 120.304 119.950 -0.101 0.000 2.234 149 F HA -0.037 4.490 4.527 0.000 0.000 0.299 149 F C 2.510 178.277 175.800 -0.055 0.000 1.087 149 F CA 1.078 59.108 58.000 0.049 0.000 1.340 149 F CB -0.125 39.010 39.000 0.224 0.000 1.031 149 F HN 0.256 nan 8.300 nan 0.000 0.500 150 A N -1.028 121.620 122.820 -0.287 0.000 2.066 150 A HA -0.111 4.209 4.320 0.000 0.000 0.218 150 A C 1.982 179.457 177.584 -0.182 0.000 1.157 150 A CA 1.889 53.661 52.037 -0.441 0.000 0.670 150 A CB -1.119 17.389 19.000 -0.820 0.000 0.804 150 A HN 0.435 nan 8.150 nan 0.000 0.453 151 T N -3.479 110.956 114.554 -0.197 0.000 3.001 151 T HA 0.139 4.489 4.350 0.000 0.000 0.251 151 T C 0.450 174.990 174.700 -0.266 0.000 1.040 151 T CA -0.437 61.554 62.100 -0.183 0.000 0.985 151 T CB -0.248 68.527 68.868 -0.155 0.000 1.011 151 T HN 0.160 nan 8.240 nan 0.000 0.509 152 N N 2.742 121.183 118.700 -0.432 0.000 2.454 152 N HA 0.118 4.858 4.740 0.000 0.000 0.254 152 N C 1.198 176.290 175.510 -0.698 0.000 1.228 152 N CA -0.122 52.471 53.050 -0.760 0.000 0.900 152 N CB 0.747 38.313 38.487 -1.536 0.000 1.089 152 N HN 0.235 nan 8.380 nan 0.000 0.449 153 Q N 1.016 120.477 119.800 -0.565 0.000 2.123 153 Q HA 0.008 4.348 4.340 0.000 0.000 0.199 153 Q C -0.048 175.804 176.000 -0.247 0.000 0.966 153 Q CA 0.454 56.057 55.803 -0.333 0.000 0.845 153 Q CB -0.187 28.401 28.738 -0.249 0.000 0.907 153 Q HN 0.616 nan 8.270 nan 0.000 0.439 154 F N 0.167 119.973 119.950 -0.241 0.000 2.866 154 F HA -0.220 4.307 4.527 0.000 0.000 0.254 154 F C -0.046 175.601 175.800 -0.256 0.000 1.009 154 F CA -0.039 57.805 58.000 -0.261 0.000 0.907 154 F CB -2.169 36.644 39.000 -0.312 0.000 0.859 154 F HN 0.010 nan 8.300 nan 0.000 0.842 155 L N 0.847 122.005 121.223 -0.109 0.000 2.453 155 L HA 0.364 4.704 4.340 0.000 0.000 0.272 155 L C 1.176 177.882 176.870 -0.274 0.000 1.182 155 L CA -0.165 54.572 54.840 -0.172 0.000 0.858 155 L CB 0.513 42.472 42.059 -0.166 0.000 1.120 155 L HN 0.464 nan 8.230 nan 0.000 0.474 156 A N 6.212 128.795 122.820 -0.396 0.000 2.522 156 A HA 0.308 4.628 4.320 0.000 0.000 0.256 156 A C -1.909 175.247 177.584 -0.715 0.000 1.086 156 A CA -0.984 50.554 52.037 -0.831 0.000 0.763 156 A CB -0.752 17.682 19.000 -0.944 0.000 1.024 156 A HN 0.489 nan 8.150 nan 0.000 0.502 157 P HA 0.094 nan 4.420 nan 0.000 0.270 157 P C 0.362 177.450 177.300 -0.353 0.000 1.223 157 P CA -0.296 62.535 63.100 -0.449 0.000 0.785 157 P CB 0.633 32.131 31.700 -0.337 0.000 0.923 158 K N 0.704 121.019 120.400 -0.141 0.000 2.217 158 K HA -0.047 4.273 4.320 0.000 0.000 0.202 158 K C 1.221 177.861 176.600 0.067 0.000 1.051 158 K CA 0.788 57.050 56.287 -0.041 0.000 0.952 158 K CB -0.350 32.136 32.500 -0.025 0.000 0.736 158 K HN 0.618 nan 8.250 nan 0.000 0.453 159 R N 0.745 121.309 120.500 0.106 0.000 2.827 159 R HA 0.273 4.613 4.340 0.000 0.000 0.269 159 R C 0.030 176.540 176.300 0.349 0.000 1.048 159 R CA 0.144 56.359 56.100 0.190 0.000 1.173 159 R CB 0.139 30.544 30.300 0.175 0.000 1.070 159 R HN -0.103 nan 8.270 nan 0.000 0.498 160 A N 2.424 125.383 122.820 0.232 0.000 2.555 160 A HA 0.202 4.522 4.320 0.000 0.000 0.233 160 A C -1.847 175.823 177.584 0.143 0.000 1.060 160 A CA -1.073 51.071 52.037 0.178 0.000 0.759 160 A CB -0.578 18.465 19.000 0.072 0.000 0.995 160 A HN 0.722 nan 8.150 nan 0.000 0.506 161 P HA 0.088 nan 4.420 nan 0.000 0.269 161 P C -0.265 176.817 177.300 -0.365 0.000 1.209 161 P CA -0.144 62.467 63.100 -0.815 0.000 0.776 161 P CB 0.649 31.765 31.700 -0.973 0.000 0.876 162 D N -0.054 120.168 120.400 -0.296 0.000 2.234 162 D HA -0.065 4.575 4.640 0.000 0.000 0.205 162 D C 0.164 176.504 176.300 0.068 0.000 0.962 162 D CA 1.747 55.736 54.000 -0.018 0.000 0.855 162 D CB 0.012 40.881 40.800 0.116 0.000 0.951 162 D HN 0.393 nan 8.370 nan 0.000 0.500 163 Y N 0.363 120.561 120.300 -0.169 0.000 2.504 163 Y HA 0.385 4.935 4.550 0.000 0.000 0.344 163 Y C -1.452 174.323 175.900 -0.208 0.000 1.023 163 Y CA -1.113 56.898 58.100 -0.148 0.000 1.020 163 Y CB 1.566 39.970 38.460 -0.094 0.000 1.282 163 Y HN -0.313 nan 8.280 nan 0.000 0.454 164 Q N 4.650 123.975 119.800 -0.792 0.000 2.268 164 Q HA 0.738 5.078 4.340 0.000 0.000 0.266 164 Q C -2.461 173.020 176.000 -0.865 0.000 1.006 164 Q CA -0.703 54.686 55.803 -0.690 0.000 0.824 164 Q CB 2.453 30.957 28.738 -0.390 0.000 1.306 164 Q HN 0.704 nan 8.270 nan 0.000 0.424 165 V N 2.961 122.477 119.914 -0.663 0.000 2.969 165 V HA 0.452 4.572 4.120 0.000 0.000 0.304 165 V C -1.861 174.099 176.094 -0.223 0.000 1.192 165 V CA -0.593 61.443 62.300 -0.441 0.000 0.962 165 V CB 2.474 34.035 31.823 -0.437 0.000 1.045 165 V HN 0.895 nan 8.190 nan 0.000 0.428 166 D N 3.456 123.771 120.400 -0.141 0.000 2.177 166 D HA 0.571 5.211 4.640 0.000 0.000 0.247 166 D C -0.644 175.628 176.300 -0.047 0.000 1.063 166 D CA 0.127 54.079 54.000 -0.080 0.000 0.867 166 D CB 2.086 42.848 40.800 -0.063 0.000 1.168 166 D HN 0.331 nan 8.370 nan 0.000 0.445 167 V N 4.582 124.480 119.914 -0.027 0.000 2.325 167 V HA 0.283 4.403 4.120 0.000 0.000 0.280 167 V C -2.249 173.844 176.094 -0.001 0.000 1.016 167 V CA -1.685 60.609 62.300 -0.011 0.000 0.818 167 V CB 1.442 33.261 31.823 -0.008 0.000 1.019 167 V HN 0.365 nan 8.190 nan 0.000 0.434 168 P HA 0.179 nan 4.420 nan 0.000 0.268 168 P C -0.712 176.594 177.300 0.009 0.000 1.205 168 P CA 0.132 63.236 63.100 0.007 0.000 0.771 168 P CB 0.788 32.492 31.700 0.007 0.000 0.858 169 V N 2.313 122.236 119.914 0.014 0.000 2.483 169 V HA 0.294 4.414 4.120 0.000 0.000 0.297 169 V C 0.364 176.471 176.094 0.023 0.000 1.027 169 V CA -0.629 61.681 62.300 0.015 0.000 0.855 169 V CB 1.626 33.458 31.823 0.014 0.000 0.995 169 V HN 0.565 nan 8.190 nan 0.000 0.424 170 S N 2.864 118.578 115.700 0.024 0.000 2.576 170 S HA 0.130 4.600 4.470 0.000 0.000 0.276 170 S C 1.147 175.767 174.600 0.034 0.000 1.339 170 S CA -0.113 58.103 58.200 0.027 0.000 1.039 170 S CB 0.811 64.028 63.200 0.028 0.000 0.902 170 S HN 0.826 nan 8.310 nan 0.000 0.516 171 E N 1.682 121.902 120.200 0.033 0.000 2.209 171 E HA -0.151 4.199 4.350 0.000 0.000 0.196 171 E C 0.433 177.058 176.600 0.041 0.000 0.993 171 E CA 1.223 57.645 56.400 0.037 0.000 0.819 171 E CB 0.039 29.756 29.700 0.027 0.000 0.745 171 E HN 0.669 nan 8.360 nan 0.000 0.477 172 D N -0.017 120.407 120.400 0.040 0.000 2.339 172 D HA -0.034 4.606 4.640 0.000 0.000 0.217 172 D C 1.640 177.975 176.300 0.058 0.000 1.050 172 D CA -0.011 54.016 54.000 0.045 0.000 0.856 172 D CB 0.264 41.086 40.800 0.037 0.000 0.922 172 D HN 0.096 nan 8.370 nan 0.000 0.518 173 L N 1.556 122.815 121.223 0.060 0.000 2.083 173 L HA -0.087 4.253 4.340 0.000 0.000 0.209 173 L C 2.167 179.106 176.870 0.116 0.000 1.083 173 L CA 1.444 56.327 54.840 0.072 0.000 0.752 173 L CB -0.622 41.467 42.059 0.050 0.000 0.899 173 L HN -0.025 nan 8.230 nan 0.000 0.433 174 A N -0.598 122.302 122.820 0.133 0.000 1.978 174 A HA -0.142 4.178 4.320 0.000 0.000 0.220 174 A C 2.425 180.136 177.584 0.212 0.000 1.170 174 A CA 1.717 53.895 52.037 0.235 0.000 0.636 174 A CB -1.053 18.055 19.000 0.179 0.000 0.810 174 A HN 0.561 nan 8.150 nan 0.000 0.448 175 A N -1.068 121.824 122.820 0.120 0.000 2.015 175 A HA 0.092 4.412 4.320 0.000 0.000 0.219 175 A C 2.075 179.692 177.584 0.056 0.000 1.163 175 A CA 1.621 53.705 52.037 0.078 0.000 0.646 175 A CB -0.357 18.675 19.000 0.054 0.000 0.806 175 A HN 0.618 nan 8.150 nan 0.000 0.448 176 L N -2.522 118.741 121.223 0.067 0.000 2.200 176 L HA 0.118 4.458 4.340 0.000 0.000 0.200 176 L C 2.220 179.106 176.870 0.027 0.000 1.072 176 L CA 1.604 56.473 54.840 0.048 0.000 0.787 176 L CB -0.725 41.368 42.059 0.058 0.000 0.957 176 L HN 0.442 nan 8.230 nan 0.000 0.459 177 Y N 1.616 121.880 120.300 -0.059 0.000 2.165 177 Y HA -0.285 4.265 4.550 0.000 0.000 0.286 177 Y C 2.657 178.416 175.900 -0.235 0.000 1.155 177 Y CA 2.296 60.316 58.100 -0.134 0.000 1.164 177 Y CB -0.281 38.069 38.460 -0.185 0.000 0.978 177 Y HN 0.329 nan 8.280 nan 0.000 0.513 178 R N 0.225 120.574 120.500 -0.252 0.000 2.241 178 R HA -0.133 4.207 4.340 0.000 0.000 0.224 178 R C 1.620 177.750 176.300 -0.283 0.000 1.101 178 R CA 1.706 57.609 56.100 -0.328 0.000 0.995 178 R CB -1.032 29.256 30.300 -0.019 0.000 0.870 178 R HN 0.436 nan 8.270 nan 0.000 0.463 179 L N 0.919 122.023 121.223 -0.198 0.000 2.465 179 L HA 0.014 4.354 4.340 0.000 0.000 0.224 179 L C 1.645 178.429 176.870 -0.144 0.000 1.145 179 L CA 0.573 55.337 54.840 -0.126 0.000 0.834 179 L CB -0.103 41.926 42.059 -0.050 0.000 0.944 179 L HN 0.218 nan 8.230 nan 0.000 0.451 180 S N -0.565 114.977 115.700 -0.263 0.000 2.522 180 S HA 0.113 4.583 4.470 0.000 0.000 0.227 180 S C 1.488 175.919 174.600 -0.280 0.000 0.986 180 S CA 0.941 59.018 58.200 -0.205 0.000 0.929 180 S CB 0.416 63.488 63.200 -0.212 0.000 0.769 180 S HN 0.691 nan 8.310 nan 0.000 0.529 181 G N 0.842 109.421 108.800 -0.368 0.000 3.259 181 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 181 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 181 G C -0.330 174.205 174.900 -0.609 0.000 0.993 181 G CA -0.337 44.548 45.100 -0.359 0.000 0.836 181 G HN 0.377 nan 8.290 nan 0.000 0.514 182 D N 1.427 121.244 120.400 -0.971 0.000 2.435 182 D HA 0.375 5.015 4.640 0.000 0.000 0.230 182 D C 1.478 177.549 176.300 -0.381 0.000 1.215 182 D CA -0.472 52.882 54.000 -1.076 0.000 0.947 182 D CB 0.452 40.592 40.800 -1.101 0.000 1.048 182 D HN 0.107 nan 8.370 nan 0.000 0.512 183 R N 2.275 122.615 120.500 -0.267 0.000 2.320 183 R HA 0.032 4.372 4.340 0.000 0.000 0.211 183 R C 0.414 176.636 176.300 -0.131 0.000 0.931 183 R CA -0.324 55.692 56.100 -0.141 0.000 1.071 183 R CB -1.062 29.167 30.300 -0.117 0.000 1.025 183 R HN 0.329 nan 8.270 nan 0.000 0.495 184 N N 2.820 121.445 118.700 -0.124 0.000 2.217 184 N HA -0.080 4.660 4.740 0.000 0.000 0.268 184 N C -1.697 173.640 175.510 -0.288 0.000 1.290 184 N CA -0.929 52.014 53.050 -0.178 0.000 0.831 184 N CB 0.954 39.387 38.487 -0.089 0.000 1.057 184 N HN -0.068 nan 8.380 nan 0.000 0.481 185 P HA -0.112 nan 4.420 nan 0.000 0.222 185 P C 1.505 178.571 177.300 -0.390 0.000 1.147 185 P CA 0.288 63.010 63.100 -0.629 0.000 0.790 185 P CB 0.205 31.145 31.700 -1.266 0.000 0.780 186 L N -0.088 120.960 121.223 -0.292 0.000 2.051 186 L HA -0.225 4.115 4.340 0.000 0.000 0.214 186 L C 1.596 178.440 176.870 -0.043 0.000 1.076 186 L CA 2.119 57.006 54.840 0.078 0.000 0.758 186 L CB -1.180 40.944 42.059 0.107 0.000 0.890 186 L HN -0.061 nan 8.230 nan 0.000 0.433 187 Q N -2.025 117.660 119.800 -0.192 0.000 2.360 187 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 187 Q C 1.215 177.161 176.000 -0.090 0.000 0.915 187 Q CA 0.597 56.249 55.803 -0.251 0.000 0.943 187 Q CB 0.672 28.987 28.738 -0.705 0.000 1.064 187 Q HN 0.561 nan 8.270 nan 0.000 0.511 188 I N -1.459 119.082 120.570 -0.047 0.000 4.922 188 I HA 0.134 4.304 4.170 0.000 0.000 0.331 188 I C -0.987 175.138 176.117 0.014 0.000 1.260 188 I CA 0.152 61.450 61.300 -0.004 0.000 1.366 188 I CB 1.182 39.181 38.000 -0.003 0.000 1.386 188 I HN -0.129 nan 8.210 nan 0.000 0.483 189 D N 1.029 121.441 120.400 0.020 0.000 2.427 189 D HA 0.331 4.971 4.640 0.000 0.000 0.226 189 D C -1.937 174.436 176.300 0.123 0.000 1.076 189 D CA -2.474 51.564 54.000 0.064 0.000 0.849 189 D CB 2.041 42.876 40.800 0.058 0.000 1.052 189 D HN -0.020 nan 8.370 nan 0.000 0.515 190 P HA -0.103 nan 4.420 nan 0.000 0.216 190 P C 0.955 178.327 177.300 0.120 0.000 1.150 190 P CA 0.827 63.988 63.100 0.103 0.000 0.837 190 P CB 0.364 32.103 31.700 0.066 0.000 0.786 191 N N -1.486 117.282 118.700 0.114 0.000 2.244 191 N HA -0.119 4.621 4.740 0.000 0.000 0.183 191 N C 1.512 177.093 175.510 0.118 0.000 1.016 191 N CA 0.855 53.962 53.050 0.096 0.000 0.866 191 N CB -0.876 37.658 38.487 0.077 0.000 0.980 191 N HN 0.167 nan 8.380 nan 0.000 0.430 192 F N 1.667 121.637 119.950 0.034 0.000 2.206 192 F HA 0.067 4.594 4.527 0.000 0.000 0.298 192 F C 2.219 178.062 175.800 0.071 0.000 1.090 192 F CA 0.834 58.856 58.000 0.037 0.000 1.323 192 F CB -0.162 38.853 39.000 0.026 0.000 1.028 192 F HN -0.007 nan 8.300 nan 0.000 0.492 193 A N 0.029 123.057 122.820 0.346 0.000 1.873 193 A HA -0.193 4.127 4.320 0.000 0.000 0.215 193 A C 2.267 179.995 177.584 0.239 0.000 1.186 193 A CA 1.663 53.906 52.037 0.343 0.000 0.616 193 A CB -0.797 18.385 19.000 0.303 0.000 0.823 193 A HN 0.380 nan 8.150 nan 0.000 0.442 194 K N -0.673 119.814 120.400 0.145 0.000 2.113 194 K HA -0.158 4.162 4.320 0.000 0.000 0.208 194 K C 1.907 178.496 176.600 -0.018 0.000 1.047 194 K CA 1.399 57.726 56.287 0.067 0.000 0.928 194 K CB -0.456 32.072 32.500 0.046 0.000 0.716 194 K HN 0.444 nan 8.250 nan 0.000 0.446 195 G N -0.205 108.553 108.800 -0.069 0.000 2.443 195 G HA2 -0.147 3.813 3.960 0.000 0.000 0.219 195 G HA3 -0.147 3.813 3.960 0.000 0.000 0.219 195 G C 1.151 175.944 174.900 -0.178 0.000 1.131 195 G CA 0.639 45.648 45.100 -0.153 0.000 0.775 195 G HN 0.372 nan 8.290 nan 0.000 0.547 196 A N -0.093 122.640 122.820 -0.145 0.000 2.359 196 A HA 0.417 4.737 4.320 0.000 0.000 0.240 196 A C 1.227 178.560 177.584 -0.417 0.000 1.306 196 A CA 0.364 52.306 52.037 -0.158 0.000 0.898 196 A CB -0.365 18.674 19.000 0.066 0.000 0.956 196 A HN 0.308 nan 8.150 nan 0.000 0.497 197 K N -1.547 118.676 120.400 -0.295 0.000 3.160 197 K HA -0.182 4.138 4.320 0.000 0.000 0.280 197 K C -1.210 175.137 176.600 -0.423 0.000 1.154 197 K CA 0.830 56.926 56.287 -0.319 0.000 0.822 197 K CB -1.817 30.495 32.500 -0.314 0.000 1.239 197 K HN 0.496 nan 8.250 nan 0.000 0.489 198 F N 0.430 120.423 119.950 0.072 0.000 2.450 198 F HA 0.254 4.781 4.527 0.000 0.000 0.332 198 F C -0.849 175.017 175.800 0.110 0.000 1.093 198 F CA -2.438 55.643 58.000 0.135 0.000 1.003 198 F CB 0.699 39.809 39.000 0.184 0.000 1.151 198 F HN -0.211 nan 8.300 nan 0.000 0.474 199 P HA -0.079 nan 4.420 nan 0.000 0.221 199 P C -0.579 176.768 177.300 0.078 0.000 1.150 199 P CA 1.281 64.444 63.100 0.106 0.000 0.800 199 P CB 0.375 32.077 31.700 0.003 0.000 0.787 200 K N -2.295 118.185 120.400 0.134 0.000 2.548 200 K HA 0.569 4.889 4.320 0.000 0.000 0.282 200 K C -3.397 173.336 176.600 0.223 0.000 1.006 200 K CA -2.527 53.824 56.287 0.106 0.000 0.892 200 K CB 0.520 33.001 32.500 -0.033 0.000 1.499 200 K HN -0.377 nan 8.250 nan 0.000 0.433 201 P HA 0.035 nan 4.420 nan 0.000 0.267 201 P C -0.454 176.922 177.300 0.125 0.000 1.200 201 P CA -0.119 63.049 63.100 0.114 0.000 0.772 201 P CB 0.247 31.984 31.700 0.062 0.000 0.855 202 I N -0.319 120.199 120.570 -0.087 0.000 2.793 202 I HA 0.526 4.696 4.170 0.000 0.000 0.313 202 I C -0.340 175.624 176.117 -0.255 0.000 0.998 202 I CA -1.443 59.692 61.300 -0.274 0.000 1.140 202 I CB 0.944 38.536 38.000 -0.680 0.000 1.327 202 I HN 0.021 nan 8.210 nan 0.000 0.491 203 L N 2.949 124.019 121.223 -0.255 0.000 2.380 203 L HA 0.317 4.657 4.340 0.000 0.000 0.273 203 L C -0.190 176.529 176.870 -0.251 0.000 1.138 203 L CA 0.296 55.027 54.840 -0.182 0.000 0.832 203 L CB 0.070 42.056 42.059 -0.121 0.000 1.124 203 L HN 0.519 nan 8.230 nan 0.000 0.454 204 H N 3.231 122.190 119.070 -0.185 0.000 3.094 204 H HA 0.101 4.657 4.556 0.000 0.000 0.320 204 H C 1.265 176.399 175.328 -0.323 0.000 1.000 204 H CA 1.006 56.940 56.048 -0.189 0.000 1.413 204 H CB 0.561 30.272 29.762 -0.086 0.000 1.405 204 H HN 0.829 nan 8.280 nan 0.000 0.586 205 G N 2.628 111.232 108.800 -0.327 0.000 2.422 205 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 205 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 205 G C 1.373 175.926 174.900 -0.579 0.000 1.146 205 G CA 0.455 45.057 45.100 -0.830 0.000 0.769 205 G HN 0.455 nan 8.290 nan 0.000 0.547 206 M N 0.102 119.519 119.600 -0.306 0.000 2.476 206 M HA 0.084 4.564 4.480 0.000 0.000 0.262 206 M C 2.488 178.676 176.300 -0.188 0.000 1.079 206 M CA -0.012 55.164 55.300 -0.206 0.000 1.104 206 M CB -1.297 31.210 32.600 -0.155 0.000 1.409 206 M HN 0.392 nan 8.290 nan 0.000 0.467 207 C N 0.475 119.455 119.300 -0.532 0.000 2.489 207 C HA -0.122 4.338 4.460 0.000 0.000 0.279 207 C C 2.754 177.594 174.990 -0.251 0.000 1.266 207 C CA 1.606 60.139 59.018 -0.807 0.000 1.707 207 C CB -0.877 26.283 27.740 -0.968 0.000 2.059 207 C HN 0.530 nan 8.230 nan 0.000 0.481 208 T N -0.567 113.915 114.554 -0.120 0.000 2.721 208 T HA -0.253 4.097 4.350 0.000 0.000 0.268 208 T C 1.473 176.281 174.700 0.180 0.000 1.038 208 T CA 2.336 64.458 62.100 0.037 0.000 1.145 208 T CB -0.601 68.313 68.868 0.076 0.000 0.858 208 T HN 0.756 nan 8.240 nan 0.000 0.459 209 Y N 1.428 121.793 120.300 0.108 0.000 2.163 209 Y HA 0.052 4.602 4.550 0.000 0.000 0.288 209 Y C 2.585 178.560 175.900 0.125 0.000 1.136 209 Y CA 1.268 59.492 58.100 0.207 0.000 1.147 209 Y CB -0.680 37.942 38.460 0.269 0.000 0.987 209 Y HN 0.194 nan 8.280 nan 0.000 0.509 210 G N 0.059 109.046 108.800 0.313 0.000 2.422 210 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 210 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 210 G C 1.629 176.557 174.900 0.046 0.000 1.146 210 G CA 1.079 46.293 45.100 0.190 0.000 0.769 210 G HN 0.432 nan 8.290 nan 0.000 0.547 211 L N 0.690 121.915 121.223 0.003 0.000 2.056 211 L HA -0.063 4.277 4.340 0.000 0.000 0.207 211 L C 3.207 180.062 176.870 -0.025 0.000 1.078 211 L CA 1.143 55.970 54.840 -0.022 0.000 0.749 211 L CB -0.290 41.753 42.059 -0.026 0.000 0.901 211 L HN 0.174 nan 8.230 nan 0.000 0.433 212 S N -0.034 115.644 115.700 -0.036 0.000 2.356 212 S HA -0.180 4.290 4.470 0.000 0.000 0.223 212 S C 2.213 176.657 174.600 -0.260 0.000 1.032 212 S CA 1.166 59.274 58.200 -0.153 0.000 1.005 212 S CB -0.381 62.740 63.200 -0.132 0.000 0.867 212 S HN 0.494 nan 8.310 nan 0.000 0.449 213 A N 2.254 124.967 122.820 -0.178 0.000 1.873 213 A HA -0.206 4.114 4.320 0.000 0.000 0.218 213 A C 2.091 179.754 177.584 0.133 0.000 1.193 213 A CA 1.775 53.810 52.037 -0.003 0.000 0.629 213 A CB -0.618 18.540 19.000 0.264 0.000 0.826 213 A HN 0.330 nan 8.150 nan 0.000 0.447 214 K N -0.205 120.241 120.400 0.076 0.000 2.032 214 K HA -0.156 4.165 4.320 0.000 0.000 0.209 214 K C 2.209 178.858 176.600 0.081 0.000 1.048 214 K CA 1.601 57.926 56.287 0.063 0.000 0.927 214 K CB -0.484 32.011 32.500 -0.010 0.000 0.712 214 K HN 0.395 nan 8.250 nan 0.000 0.441 215 A N 1.351 124.196 122.820 0.042 0.000 1.930 215 A HA -0.104 4.216 4.320 0.000 0.000 0.217 215 A C 2.338 179.984 177.584 0.103 0.000 1.175 215 A CA 1.149 53.227 52.037 0.069 0.000 0.627 215 A CB -0.510 18.514 19.000 0.040 0.000 0.815 215 A HN 0.309 nan 8.150 nan 0.000 0.443 216 L N -0.650 120.608 121.223 0.058 0.000 2.046 216 L HA -0.190 4.150 4.340 0.000 0.000 0.208 216 L C 2.432 179.422 176.870 0.200 0.000 1.077 216 L CA 1.337 56.256 54.840 0.132 0.000 0.747 216 L CB -0.526 41.503 42.059 -0.049 0.000 0.896 216 L HN 0.372 nan 8.230 nan 0.000 0.432 217 I N -0.401 120.294 120.570 0.208 0.000 2.315 217 I HA -0.258 3.912 4.170 0.000 0.000 0.248 217 I C 1.971 178.162 176.117 0.124 0.000 1.117 217 I CA 0.955 62.390 61.300 0.225 0.000 1.404 217 I CB -0.377 37.777 38.000 0.257 0.000 1.071 217 I HN 0.226 nan 8.210 nan 0.000 0.419 218 D N 0.805 121.257 120.400 0.086 0.000 2.221 218 D HA -0.199 4.441 4.640 0.000 0.000 0.204 218 D C 2.074 178.299 176.300 -0.125 0.000 0.982 218 D CA 1.255 55.266 54.000 0.018 0.000 0.857 218 D CB 0.011 40.836 40.800 0.042 0.000 0.934 218 D HN 0.164 nan 8.370 nan 0.000 0.475 219 K N -0.887 119.355 120.400 -0.263 0.000 2.141 219 K HA 0.084 4.404 4.320 0.000 0.000 0.202 219 K C 1.192 177.446 176.600 -0.576 0.000 1.045 219 K CA 0.633 56.518 56.287 -0.669 0.000 0.971 219 K CB -0.011 31.644 32.500 -1.408 0.000 0.795 219 K HN -0.004 nan 8.250 nan 0.000 0.459 220 F N -0.218 119.664 119.950 -0.115 0.000 2.706 220 F HA 0.400 4.927 4.527 0.000 0.000 0.308 220 F C 1.041 176.833 175.800 -0.012 0.000 1.095 220 F CA 0.220 58.181 58.000 -0.065 0.000 1.244 220 F CB 0.635 39.608 39.000 -0.044 0.000 1.063 220 F HN 0.225 nan 8.300 nan 0.000 0.582 221 G N 0.816 109.716 108.800 0.167 0.000 2.642 221 G HA2 -0.230 3.730 3.960 0.000 0.000 0.231 221 G HA3 -0.230 3.730 3.960 0.000 0.000 0.231 221 G C -0.213 174.798 174.900 0.185 0.000 1.338 221 G CA -0.795 44.388 45.100 0.137 0.000 0.883 221 G HN -0.094 nan 8.290 nan 0.000 0.570 222 M N 0.421 120.095 119.600 0.123 0.000 2.241 222 M HA 0.655 5.135 4.480 0.000 0.000 0.335 222 M C 0.316 176.650 176.300 0.056 0.000 1.122 222 M CA -0.698 54.660 55.300 0.097 0.000 1.164 222 M CB 0.326 33.014 32.600 0.145 0.000 1.459 222 M HN 0.731 nan 8.290 nan 0.000 0.461 223 F N 1.102 121.070 119.950 0.030 0.000 2.593 223 F HA 0.566 5.093 4.527 0.000 0.000 0.320 223 F C 0.279 176.056 175.800 -0.039 0.000 1.060 223 F CA -1.216 56.746 58.000 -0.063 0.000 0.940 223 F CB 0.733 39.729 39.000 -0.008 0.000 1.268 223 F HN 0.618 nan 8.300 nan 0.000 0.475 224 N N -0.558 118.179 118.700 0.062 0.000 2.200 224 N HA 0.238 4.978 4.740 0.000 0.000 0.224 224 N C -0.984 174.591 175.510 0.108 0.000 1.179 224 N CA -0.163 52.943 53.050 0.093 0.000 0.877 224 N CB 0.565 39.003 38.487 -0.082 0.000 1.072 224 N HN 0.881 nan 8.380 nan 0.000 0.519 225 E N -0.087 120.223 120.200 0.183 0.000 2.354 225 E HA 0.535 4.885 4.350 0.000 0.000 0.283 225 E C -2.047 174.558 176.600 0.009 0.000 0.938 225 E CA -0.664 55.679 56.400 -0.095 0.000 0.777 225 E CB 1.975 31.357 29.700 -0.530 0.000 1.222 225 E HN 0.189 nan 8.360 nan 0.000 0.423 226 I N 2.625 123.247 120.570 0.088 0.000 2.842 226 I HA 0.523 4.693 4.170 0.000 0.000 0.297 226 I C -2.183 174.189 176.117 0.424 0.000 1.380 226 I CA -0.473 60.947 61.300 0.199 0.000 1.018 226 I CB 1.720 39.736 38.000 0.027 0.000 1.311 226 I HN 0.401 nan 8.210 nan 0.000 0.439 227 K N 5.388 126.015 120.400 0.378 0.000 2.557 227 K HA 0.831 5.151 4.320 0.000 0.000 0.257 227 K C -2.371 174.271 176.600 0.070 0.000 0.933 227 K CA -0.404 56.112 56.287 0.380 0.000 0.820 227 K CB 2.288 35.102 32.500 0.523 0.000 1.330 227 K HN 0.789 nan 8.250 nan 0.000 0.432 228 A N 3.435 126.293 122.820 0.064 0.000 2.574 228 A HA 0.575 4.895 4.320 0.000 0.000 0.297 228 A C -1.547 175.844 177.584 -0.321 0.000 1.062 228 A CA -0.800 51.124 52.037 -0.189 0.000 0.686 228 A CB 1.626 20.502 19.000 -0.206 0.000 1.285 228 A HN 0.709 nan 8.150 nan 0.000 0.403 229 R N 1.365 121.671 120.500 -0.322 0.000 2.294 229 R HA 0.558 4.898 4.340 0.000 0.000 0.319 229 R C -1.585 174.523 176.300 -0.320 0.000 0.984 229 R CA -0.470 55.448 56.100 -0.303 0.000 0.861 229 R CB 0.353 30.573 30.300 -0.135 0.000 1.104 229 R HN 0.511 nan 8.270 nan 0.000 0.451 230 F N 3.624 123.584 119.950 0.017 0.000 2.405 230 F HA 0.149 4.676 4.527 0.000 0.000 0.358 230 F C 1.435 177.213 175.800 -0.037 0.000 1.151 230 F CA -0.318 57.679 58.000 -0.005 0.000 1.161 230 F CB 1.347 40.346 39.000 -0.003 0.000 1.245 230 F HN 0.563 nan 8.300 nan 0.000 0.545 231 T N -1.163 113.445 114.554 0.090 0.000 3.022 231 T HA 0.448 4.798 4.350 0.000 0.000 0.250 231 T C 0.742 175.431 174.700 -0.017 0.000 1.060 231 T CA 0.164 62.265 62.100 0.001 0.000 1.013 231 T CB 0.297 69.142 68.868 -0.038 0.000 0.982 231 T HN 0.593 nan 8.240 nan 0.000 0.508 232 G N 1.900 110.702 108.800 0.002 0.000 2.766 232 G HA2 0.573 4.533 3.960 0.000 0.000 0.297 232 G HA3 0.573 4.533 3.960 0.000 0.000 0.297 232 G C -0.599 174.258 174.900 -0.072 0.000 1.431 232 G CA -1.215 43.866 45.100 -0.032 0.000 1.042 232 G HN 0.603 nan 8.290 nan 0.000 0.542 233 I N -0.075 120.413 120.570 -0.136 0.000 2.754 233 I HA 0.646 4.817 4.170 0.000 0.000 0.285 233 I C -0.579 175.311 176.117 -0.379 0.000 1.166 233 I CA -0.565 60.546 61.300 -0.316 0.000 1.417 233 I CB 1.165 38.882 38.000 -0.472 0.000 1.382 233 I HN 0.116 nan 8.210 nan 0.000 0.588 234 V N 5.539 125.182 119.914 -0.452 0.000 2.680 234 V HA 0.459 4.579 4.120 0.000 0.000 0.309 234 V C -0.446 175.342 176.094 -0.511 0.000 1.052 234 V CA -0.386 61.705 62.300 -0.348 0.000 0.908 234 V CB 1.571 33.293 31.823 -0.168 0.000 1.001 234 V HN 0.534 nan 8.190 nan 0.000 0.431 235 F N 3.800 123.712 119.950 -0.064 0.000 2.422 235 F HA 0.559 5.086 4.527 0.000 0.000 0.333 235 F C -2.117 173.658 175.800 -0.041 0.000 1.095 235 F CA -2.797 55.165 58.000 -0.063 0.000 1.038 235 F CB 1.219 40.196 39.000 -0.038 0.000 1.156 235 F HN 0.268 nan 8.300 nan 0.000 0.483 236 P HA 0.153 nan 4.420 nan 0.000 0.262 236 P C 0.674 178.028 177.300 0.090 0.000 1.182 236 P CA 1.229 64.382 63.100 0.088 0.000 0.761 236 P CB 0.449 32.195 31.700 0.076 0.000 0.795 237 G N 2.033 110.870 108.800 0.062 0.000 2.238 237 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 237 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 237 G C -0.071 174.860 174.900 0.052 0.000 0.996 237 G CA -0.442 44.688 45.100 0.050 0.000 0.632 237 G HN 0.545 nan 8.290 nan 0.000 0.503 238 E N 1.730 121.972 120.200 0.070 0.000 2.229 238 E HA 0.438 4.788 4.350 0.000 0.000 0.283 238 E C -0.170 176.458 176.600 0.047 0.000 1.030 238 E CA -0.172 56.270 56.400 0.070 0.000 0.836 238 E CB 0.880 30.642 29.700 0.104 0.000 1.068 238 E HN 0.140 nan 8.360 nan 0.000 0.401 239 T N 4.061 118.638 114.554 0.039 0.000 2.853 239 T HA 0.142 4.492 4.350 0.000 0.000 0.298 239 T C 0.334 175.054 174.700 0.033 0.000 0.978 239 T CA -0.057 62.059 62.100 0.027 0.000 1.152 239 T CB 0.119 68.997 68.868 0.017 0.000 0.914 239 T HN 0.208 nan 8.240 nan 0.000 0.539 240 L N 3.330 124.569 121.223 0.027 0.000 2.360 240 L HA 0.630 4.971 4.340 0.000 0.000 0.271 240 L C 0.590 177.472 176.870 0.021 0.000 1.057 240 L CA -0.913 53.951 54.840 0.040 0.000 0.803 240 L CB 1.075 43.159 42.059 0.041 0.000 1.207 240 L HN 0.478 nan 8.230 nan 0.000 0.445 241 R N 1.366 121.888 120.500 0.037 0.000 2.451 241 R HA 0.550 4.890 4.340 0.000 0.000 0.307 241 R C -1.690 174.605 176.300 -0.008 0.000 0.965 241 R CA -0.525 55.560 56.100 -0.025 0.000 0.865 241 R CB 1.667 31.929 30.300 -0.063 0.000 1.174 241 R HN 0.425 nan 8.270 nan 0.000 0.455 242 V N 5.910 125.789 119.914 -0.058 0.000 2.465 242 V HA 0.361 4.481 4.120 0.000 0.000 0.279 242 V C -0.483 175.536 176.094 -0.126 0.000 1.045 242 V CA -0.675 61.609 62.300 -0.026 0.000 0.938 242 V CB 1.330 33.121 31.823 -0.054 0.000 0.986 242 V HN 0.574 nan 8.190 nan 0.000 0.467 243 L N 4.600 125.801 121.223 -0.037 0.000 2.341 243 L HA 0.861 5.201 4.340 0.000 0.000 0.278 243 L C 0.117 176.881 176.870 -0.176 0.000 1.005 243 L CA -0.269 54.425 54.840 -0.244 0.000 0.818 243 L CB 1.542 43.456 42.059 -0.242 0.000 1.259 243 L HN 0.796 nan 8.230 nan 0.000 0.418 244 A N 3.549 126.152 122.820 -0.363 0.000 2.393 244 A HA 0.812 5.132 4.320 0.000 0.000 0.306 244 A C -1.812 175.642 177.584 -0.215 0.000 1.050 244 A CA -0.571 51.457 52.037 -0.015 0.000 0.724 244 A CB 1.302 20.490 19.000 0.314 0.000 1.248 244 A HN 0.609 nan 8.150 nan 0.000 0.424 245 W N 2.075 123.447 121.300 0.120 0.000 2.619 245 W HA 0.344 5.004 4.660 0.000 0.000 0.327 245 W C -0.042 176.466 176.519 -0.018 0.000 1.027 245 W CA -0.839 56.548 57.345 0.070 0.000 1.233 245 W CB 1.946 31.434 29.460 0.047 0.000 1.370 245 W HN 0.790 nan 8.180 nan 0.000 0.453 246 K N 2.664 123.162 120.400 0.162 0.000 2.336 246 K HA 0.008 4.328 4.320 0.000 0.000 0.290 246 K C 0.791 177.436 176.600 0.076 0.000 1.067 246 K CA 0.573 56.872 56.287 0.020 0.000 0.962 246 K CB 0.713 33.231 32.500 0.030 0.000 1.008 246 K HN 0.273 nan 8.250 nan 0.000 0.467 247 E N 1.649 121.876 120.200 0.044 0.000 2.498 247 E HA 0.046 4.396 4.350 0.000 0.000 0.203 247 E C -0.434 176.189 176.600 0.037 0.000 1.013 247 E CA 0.176 56.608 56.400 0.054 0.000 0.927 247 E CB 0.685 30.418 29.700 0.055 0.000 1.012 247 E HN 0.750 nan 8.360 nan 0.000 0.482 248 S N -1.618 114.095 115.700 0.022 0.000 2.655 248 S HA 0.174 4.644 4.470 0.000 0.000 0.263 248 S C -0.057 174.546 174.600 0.005 0.000 1.091 248 S CA -0.716 57.497 58.200 0.022 0.000 0.865 248 S CB 0.395 63.615 63.200 0.033 0.000 1.146 248 S HN -0.207 nan 8.310 nan 0.000 0.482 249 D N 0.463 120.868 120.400 0.009 0.000 2.264 249 D HA -0.016 4.624 4.640 0.000 0.000 0.208 249 D C 0.647 176.941 176.300 -0.010 0.000 0.966 249 D CA 0.995 54.996 54.000 0.001 0.000 0.864 249 D CB -0.078 40.725 40.800 0.006 0.000 0.933 249 D HN 0.470 nan 8.370 nan 0.000 0.499 250 D N -0.144 120.257 120.400 0.002 0.000 2.201 250 D HA 0.001 4.641 4.640 0.000 0.000 0.209 250 D C 0.231 176.531 176.300 0.000 0.000 0.961 250 D CA 0.849 54.853 54.000 0.008 0.000 0.861 250 D CB 0.663 41.488 40.800 0.042 0.000 0.997 250 D HN 0.039 nan 8.370 nan 0.000 0.486 251 T N 1.839 116.392 114.554 -0.002 0.000 2.812 251 T HA 0.381 4.731 4.350 0.000 0.000 0.282 251 T C -0.079 174.572 174.700 -0.083 0.000 0.990 251 T CA -0.554 61.547 62.100 0.000 0.000 0.960 251 T CB 1.999 70.918 68.868 0.084 0.000 0.948 251 T HN -0.149 nan 8.240 nan 0.000 0.438 252 I N 4.019 124.504 120.570 -0.142 0.000 2.307 252 I HA 0.326 4.496 4.170 0.000 0.000 0.289 252 I C 0.266 176.362 176.117 -0.035 0.000 1.021 252 I CA -0.772 60.424 61.300 -0.173 0.000 1.224 252 I CB 0.949 38.717 38.000 -0.387 0.000 1.376 252 I HN 0.319 nan 8.210 nan 0.000 0.470 253 V N 8.169 128.113 119.914 0.051 0.000 2.607 253 V HA 0.429 4.549 4.120 0.000 0.000 0.289 253 V C -0.053 176.248 176.094 0.345 0.000 1.053 253 V CA -0.167 62.161 62.300 0.047 0.000 0.996 253 V CB 1.224 33.064 31.823 0.027 0.000 0.995 253 V HN 0.641 nan 8.190 nan 0.000 0.476 254 F N 2.483 122.493 119.950 0.099 0.000 2.685 254 F HA 0.807 5.334 4.527 0.000 0.000 0.315 254 F C -0.913 175.023 175.800 0.226 0.000 1.126 254 F CA -1.003 57.142 58.000 0.241 0.000 0.950 254 F CB 1.895 40.945 39.000 0.084 0.000 1.360 254 F HN 0.373 nan 8.300 nan 0.000 0.469 255 Q N 0.582 120.701 119.800 0.532 0.000 2.379 255 Q HA 0.567 4.907 4.340 0.000 0.000 0.278 255 Q C -1.690 174.605 176.000 0.492 0.000 1.068 255 Q CA -1.129 54.901 55.803 0.377 0.000 0.816 255 Q CB 2.945 31.981 28.738 0.496 0.000 1.387 255 Q HN 0.810 nan 8.270 nan 0.000 0.413 256 T N 1.868 116.654 114.554 0.386 0.000 2.809 256 T HA 0.417 4.767 4.350 0.000 0.000 0.284 256 T C -0.974 173.910 174.700 0.308 0.000 0.992 256 T CA -0.573 61.731 62.100 0.340 0.000 0.957 256 T CB 0.475 69.509 68.868 0.277 0.000 0.942 256 T HN 0.369 nan 8.240 nan 0.000 0.439 257 H N 0.805 119.924 119.070 0.081 0.000 2.499 257 H HA 0.483 5.039 4.556 0.000 0.000 0.340 257 H C -0.459 174.895 175.328 0.044 0.000 1.148 257 H CA -1.041 55.043 56.048 0.060 0.000 1.215 257 H CB 1.826 31.619 29.762 0.053 0.000 1.529 257 H HN 0.264 nan 8.280 nan 0.000 0.510 258 V N 3.894 123.896 119.914 0.148 0.000 2.389 258 V HA -0.058 4.062 4.120 0.000 0.000 0.264 258 V C 1.378 177.536 176.094 0.107 0.000 1.049 258 V CA -0.083 62.277 62.300 0.101 0.000 0.932 258 V CB 0.639 32.505 31.823 0.071 0.000 1.011 258 V HN 0.649 nan 8.190 nan 0.000 0.475 259 V N 3.576 123.541 119.914 0.086 0.000 2.219 259 V HA -0.229 3.891 4.120 0.000 0.000 0.248 259 V C 2.160 178.290 176.094 0.060 0.000 1.053 259 V CA 2.280 64.618 62.300 0.064 0.000 1.009 259 V CB -0.452 31.391 31.823 0.034 0.000 0.636 259 V HN 0.899 nan 8.190 nan 0.000 0.445 260 D N -0.261 120.172 120.400 0.055 0.000 2.133 260 D HA -0.170 4.470 4.640 0.000 0.000 0.195 260 D C 2.349 178.683 176.300 0.058 0.000 0.997 260 D CA 1.486 55.517 54.000 0.051 0.000 0.840 260 D CB -0.254 40.577 40.800 0.052 0.000 0.947 260 D HN 0.398 nan 8.370 nan 0.000 0.452 261 R N -0.634 119.909 120.500 0.072 0.000 2.300 261 R HA 0.187 4.527 4.340 0.000 0.000 0.199 261 R C 1.049 177.389 176.300 0.067 0.000 0.920 261 R CA 0.486 56.630 56.100 0.073 0.000 1.046 261 R CB 0.461 30.817 30.300 0.094 0.000 0.984 261 R HN 0.122 nan 8.270 nan 0.000 0.493 262 G N 2.369 111.214 108.800 0.076 0.000 2.305 262 G HA2 -0.301 3.659 3.960 0.000 0.000 0.287 262 G HA3 -0.301 3.659 3.960 0.000 0.000 0.287 262 G C 0.142 175.087 174.900 0.075 0.000 1.036 262 G CA 0.834 45.987 45.100 0.089 0.000 0.887 262 G HN 0.429 nan 8.290 nan 0.000 0.505 263 T N -2.067 112.521 114.554 0.057 0.000 2.950 263 T HA 0.753 5.103 4.350 0.000 0.000 0.288 263 T C 0.293 174.938 174.700 -0.092 0.000 1.035 263 T CA -1.113 60.983 62.100 -0.005 0.000 1.028 263 T CB 2.305 71.177 68.868 0.007 0.000 1.109 263 T HN 0.492 nan 8.240 nan 0.000 0.514 264 I N 1.972 122.432 120.570 -0.183 0.000 2.307 264 I HA 0.410 4.580 4.170 0.000 0.000 0.289 264 I C 1.364 177.421 176.117 -0.101 0.000 1.021 264 I CA -1.033 60.094 61.300 -0.289 0.000 1.224 264 I CB 1.165 38.946 38.000 -0.364 0.000 1.376 264 I HN 0.936 nan 8.210 nan 0.000 0.470 265 A N 7.414 130.217 122.820 -0.028 0.000 1.872 265 A HA 0.200 4.520 4.320 0.000 0.000 0.214 265 A C 0.987 178.630 177.584 0.099 0.000 1.187 265 A CA 1.099 53.159 52.037 0.039 0.000 0.614 265 A CB 0.060 19.098 19.000 0.065 0.000 0.826 265 A HN 0.638 nan 8.150 nan 0.000 0.442 266 I N -0.129 120.496 120.570 0.092 0.000 2.436 266 I HA 0.342 4.512 4.170 0.000 0.000 0.289 266 I C -0.731 175.352 176.117 -0.057 0.000 1.010 266 I CA -0.613 60.720 61.300 0.055 0.000 1.098 266 I CB 1.884 39.962 38.000 0.131 0.000 1.266 266 I HN 0.202 nan 8.210 nan 0.000 0.434 267 N N 3.335 121.958 118.700 -0.127 0.000 2.761 267 N HA 0.420 5.160 4.740 0.000 0.000 0.283 267 N C -0.805 174.579 175.510 -0.210 0.000 1.377 267 N CA -0.830 52.128 53.050 -0.153 0.000 0.791 267 N CB 1.395 39.815 38.487 -0.112 0.000 1.540 267 N HN 0.543 nan 8.380 nan 0.000 0.539 268 N N -1.360 117.234 118.700 -0.177 0.000 2.714 268 N HA -0.160 4.580 4.740 0.000 0.000 0.253 268 N C -1.527 173.903 175.510 -0.133 0.000 1.024 268 N CA 0.943 53.921 53.050 -0.120 0.000 0.726 268 N CB -1.086 37.342 38.487 -0.099 0.000 0.908 268 N HN 0.596 nan 8.380 nan 0.000 0.542 269 A N -0.323 122.280 122.820 -0.362 0.000 2.413 269 A HA 0.982 5.302 4.320 0.000 0.000 0.307 269 A C -0.460 176.579 177.584 -0.908 0.000 1.087 269 A CA 0.101 51.702 52.037 -0.726 0.000 0.750 269 A CB 2.013 20.192 19.000 -1.369 0.000 1.296 269 A HN 0.727 nan 8.150 nan 0.000 0.423 270 A N 0.650 122.950 122.820 -0.867 0.000 2.612 270 A HA 0.734 5.054 4.320 0.000 0.000 0.293 270 A C -0.924 176.539 177.584 -0.201 0.000 1.075 270 A CA -0.237 51.374 52.037 -0.710 0.000 0.680 270 A CB 0.710 18.642 19.000 -1.780 0.000 1.279 270 A HN 1.868 nan 8.150 nan 0.000 0.411 271 I N -1.604 118.908 120.570 -0.097 0.000 2.646 271 I HA 0.791 4.961 4.170 0.000 0.000 0.299 271 I C -0.468 175.665 176.117 0.027 0.000 1.036 271 I CA -0.919 60.291 61.300 -0.149 0.000 1.074 271 I CB 2.115 39.780 38.000 -0.558 0.000 1.258 271 I HN 0.559 nan 8.210 nan 0.000 0.430 272 K N 5.872 126.290 120.400 0.031 0.000 2.334 272 K HA 0.547 4.867 4.320 0.000 0.000 0.265 272 K C -0.968 175.642 176.600 0.017 0.000 1.039 272 K CA -0.483 55.810 56.287 0.009 0.000 0.920 272 K CB 0.858 33.263 32.500 -0.158 0.000 1.160 272 K HN 0.692 nan 8.250 nan 0.000 0.451 273 L N 4.602 125.826 121.223 0.003 0.000 2.461 273 L HA 0.008 4.348 4.340 0.000 0.000 0.272 273 L C 1.894 178.704 176.870 -0.100 0.000 1.197 273 L CA -0.467 54.368 54.840 -0.008 0.000 0.836 273 L CB 0.740 42.788 42.059 -0.018 0.000 1.105 273 L HN 0.597 nan 8.230 nan 0.000 0.477 274 V N 0.271 120.065 119.914 -0.200 0.000 2.490 274 V HA 0.084 4.204 4.120 0.000 0.000 0.250 274 V C 1.221 177.182 176.094 -0.222 0.000 1.061 274 V CA 0.833 62.920 62.300 -0.355 0.000 1.064 274 V CB -1.606 29.820 31.823 -0.661 0.000 0.670 274 V HN 1.170 nan 8.190 nan 0.000 0.461 275 G N 0.667 109.383 108.800 -0.140 0.000 2.645 275 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 275 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 275 G C -0.535 174.315 174.900 -0.083 0.000 1.322 275 G CA 0.175 45.224 45.100 -0.086 0.000 0.898 275 G HN 0.635 nan 8.290 nan 0.000 0.573 276 D N 0.000 120.368 120.400 -0.054 0.000 6.856 276 D HA 0.000 4.640 4.640 0.000 0.000 0.175 276 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 276 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683