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 1zp3_1_C DATA FIRST_RESID 21 DATA SEQUENCE GQINVSFEFF PPRTSEMEQT LWNSIDRLSS LKPKFVSVTY GANSGERDRT DATA SEQUENCE HSIIKGIKDR TGLEAAPHLT CIDATPDELR TIARDYWNNG IRHIVALRGD DATA SEQUENCE LXXXXXXXEM YASDLVTLLK EVADFDISVA AYPEVHPEAK SAQADLLNLK DATA SEQUENCE RKVDAGANRA ITQFFFDVES YLRFRDRCVS AGIDVEIIPG ILPVSNFKQA DATA SEQUENCE KKFADMTNVR IPAWMAQMFD GLDDDAETRK LVGANIAMDM VKILSREGVK DATA SEQUENCE DFHFYTLNRA EMSYAICHTL GVRP 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 21 G C 0.000 174.916 174.900 0.027 0.000 0.946 21 G CA 0.000 45.111 45.100 0.019 0.000 0.502 22 Q N 1.654 121.472 119.800 0.029 0.000 2.269 22 Q HA 0.466 4.817 4.340 0.019 0.000 0.201 22 Q C 1.112 177.145 176.000 0.055 0.000 0.946 22 Q CA 0.998 56.824 55.803 0.037 0.000 0.877 22 Q CB 0.052 28.811 28.738 0.036 0.000 0.963 22 Q HN 0.752 nan 8.270 nan 0.000 0.472 23 I N 1.712 122.324 120.570 0.069 0.000 2.412 23 I HA 0.336 4.517 4.170 0.019 0.000 0.296 23 I C -0.836 175.337 176.117 0.094 0.000 0.987 23 I CA -1.112 60.257 61.300 0.114 0.000 1.180 23 I CB 1.959 40.062 38.000 0.171 0.000 1.340 23 I HN 0.217 nan 8.210 nan 0.000 0.455 24 N N 5.379 124.136 118.700 0.095 0.000 2.405 24 N HA 0.618 5.369 4.740 0.019 0.000 0.299 24 N C -0.861 174.677 175.510 0.047 0.000 1.075 24 N CA -0.399 52.683 53.050 0.052 0.000 0.884 24 N CB 2.740 41.251 38.487 0.040 0.000 1.194 24 N HN 0.396 nan 8.380 nan 0.000 0.491 25 V N -1.650 118.230 119.914 -0.056 0.000 3.040 25 V HA 0.906 5.038 4.120 0.019 0.000 0.312 25 V C -0.275 175.520 176.094 -0.498 0.000 1.115 25 V CA -0.849 61.346 62.300 -0.175 0.000 0.998 25 V CB 1.688 33.420 31.823 -0.152 0.000 1.042 25 V HN 0.773 nan 8.190 nan 0.000 0.433 26 S N 1.535 116.819 115.700 -0.694 0.000 2.569 26 S HA 0.885 5.366 4.470 0.019 0.000 0.280 26 S C -1.262 172.768 174.600 -0.950 0.000 1.111 26 S CA -0.639 57.005 58.200 -0.926 0.000 0.887 26 S CB 1.713 64.107 63.200 -1.343 0.000 1.095 26 S HN 0.784 nan 8.310 nan 0.000 0.476 27 F N 0.520 120.294 119.950 -0.292 0.000 2.520 27 F HA 0.593 5.131 4.527 0.019 0.000 0.322 27 F C 0.290 175.747 175.800 -0.572 0.000 1.103 27 F CA -0.654 57.079 58.000 -0.445 0.000 0.926 27 F CB 1.956 40.719 39.000 -0.394 0.000 1.154 27 F HN 0.758 nan 8.300 nan 0.000 0.453 28 E N 2.991 122.872 120.200 -0.531 0.000 2.166 28 E HA 0.566 4.928 4.350 0.019 0.000 0.275 28 E C -1.684 174.597 176.600 -0.532 0.000 0.941 28 E CA -0.401 55.830 56.400 -0.281 0.000 0.784 28 E CB 1.093 30.823 29.700 0.050 0.000 1.115 28 E HN 0.467 nan 8.360 nan 0.000 0.399 29 F N 3.066 123.057 119.950 0.069 0.000 2.618 29 F HA 0.551 5.089 4.527 0.020 0.000 0.332 29 F C -0.361 175.446 175.800 0.011 0.000 1.061 29 F CA -1.045 56.927 58.000 -0.046 0.000 0.974 29 F CB 1.122 40.011 39.000 -0.186 0.000 1.310 29 F HN 0.395 nan 8.300 nan 0.000 0.491 30 F N -0.973 119.046 119.950 0.116 0.000 2.577 30 F HA 0.819 5.357 4.527 0.018 0.000 0.318 30 F C -3.257 172.544 175.800 0.001 0.000 1.065 30 F CA -3.707 54.307 58.000 0.022 0.000 0.929 30 F CB 0.738 39.737 39.000 -0.002 0.000 1.237 30 F HN 0.044 nan 8.300 nan 0.000 0.468 31 P HA 0.238 nan 4.420 nan 0.000 0.266 31 P C -2.579 174.820 177.300 0.166 0.000 1.215 31 P CA -0.584 62.585 63.100 0.115 0.000 0.763 31 P CB 0.339 32.112 31.700 0.121 0.000 0.806 32 P HA 0.146 nan 4.420 nan 0.000 0.269 32 P C 0.521 177.883 177.300 0.103 0.000 1.209 32 P CA 0.132 63.254 63.100 0.036 0.000 0.776 32 P CB 0.708 32.367 31.700 -0.068 0.000 0.876 33 R N 0.173 120.749 120.500 0.128 0.000 2.437 33 R HA 0.170 4.521 4.340 0.019 0.000 0.257 33 R C 0.447 176.787 176.300 0.067 0.000 0.927 33 R CA 0.287 56.441 56.100 0.090 0.000 1.078 33 R CB 0.298 30.649 30.300 0.085 0.000 1.161 33 R HN 0.563 nan 8.270 nan 0.000 0.529 34 T N -4.911 109.682 114.554 0.065 0.000 2.896 34 T HA 0.461 4.823 4.350 0.019 0.000 0.297 34 T C 1.094 175.821 174.700 0.044 0.000 1.108 34 T CA -0.193 61.936 62.100 0.049 0.000 1.004 34 T CB 1.850 70.746 68.868 0.046 0.000 1.159 34 T HN -0.016 nan 8.240 nan 0.000 0.499 35 S N 0.834 116.557 115.700 0.038 0.000 2.382 35 S HA -0.135 4.346 4.470 0.019 0.000 0.228 35 S C 1.820 176.440 174.600 0.034 0.000 1.027 35 S CA 1.724 59.947 58.200 0.039 0.000 0.991 35 S CB -0.797 62.421 63.200 0.031 0.000 0.823 35 S HN 0.884 nan 8.310 nan 0.000 0.469 36 E N 0.209 120.425 120.200 0.026 0.000 2.051 36 E HA -0.201 4.160 4.350 0.019 0.000 0.192 36 E C 1.950 178.555 176.600 0.009 0.000 0.991 36 E CA 1.547 57.958 56.400 0.018 0.000 0.799 36 E CB -0.567 29.144 29.700 0.018 0.000 0.748 36 E HN 0.613 nan 8.360 nan 0.000 0.449 37 M N 1.643 121.250 119.600 0.011 0.000 2.229 37 M HA -0.087 4.404 4.480 0.019 0.000 0.264 37 M C 2.033 178.285 176.300 -0.080 0.000 1.063 37 M CA 1.648 56.934 55.300 -0.023 0.000 1.114 37 M CB -0.168 32.447 32.600 0.024 0.000 1.387 37 M HN 0.067 nan 8.290 nan 0.000 0.420 38 E N -0.382 119.804 120.200 -0.023 0.000 2.077 38 E HA -0.267 4.094 4.350 0.019 0.000 0.193 38 E C 2.031 178.661 176.600 0.051 0.000 0.989 38 E CA 1.722 58.126 56.400 0.007 0.000 0.800 38 E CB -0.264 29.505 29.700 0.114 0.000 0.746 38 E HN 0.606 nan 8.360 nan 0.000 0.452 39 Q N -0.167 119.669 119.800 0.061 0.000 2.050 39 Q HA -0.117 4.235 4.340 0.019 0.000 0.202 39 Q C 2.081 178.083 176.000 0.004 0.000 0.980 39 Q CA 2.547 58.394 55.803 0.074 0.000 0.840 39 Q CB -0.778 27.984 28.738 0.040 0.000 0.898 39 Q HN 0.334 nan 8.270 nan 0.000 0.424 40 T N 1.181 115.703 114.554 -0.054 0.000 2.684 40 T HA -0.171 4.190 4.350 0.019 0.000 0.267 40 T C 1.621 176.211 174.700 -0.184 0.000 1.036 40 T CA 1.327 63.370 62.100 -0.094 0.000 1.148 40 T CB -0.482 68.335 68.868 -0.085 0.000 0.863 40 T HN 0.292 nan 8.240 nan 0.000 0.436 41 L N -0.085 120.946 121.223 -0.319 0.000 1.989 41 L HA -0.028 4.323 4.340 0.019 0.000 0.211 41 L C 2.056 178.527 176.870 -0.665 0.000 1.071 41 L CA 1.706 56.201 54.840 -0.574 0.000 0.749 41 L CB -0.887 40.676 42.059 -0.826 0.000 0.890 41 L HN 0.405 nan 8.230 nan 0.000 0.431 42 W N -0.189 120.994 121.300 -0.194 0.000 2.374 42 W HA -0.152 4.520 4.660 0.019 0.000 0.288 42 W C 2.387 178.809 176.519 -0.161 0.000 1.218 42 W CA 0.759 57.993 57.345 -0.185 0.000 1.245 42 W CB -0.557 28.821 29.460 -0.137 0.000 1.126 42 W HN 0.247 nan 8.180 nan 0.000 0.545 43 N N -0.043 118.659 118.700 0.004 0.000 2.120 43 N HA -0.142 4.610 4.740 0.019 0.000 0.188 43 N C 1.695 177.151 175.510 -0.091 0.000 1.024 43 N CA 1.808 54.839 53.050 -0.032 0.000 0.852 43 N CB -0.982 37.477 38.487 -0.046 0.000 1.003 43 N HN -0.028 nan 8.380 nan 0.000 0.424 44 S N 0.858 116.471 115.700 -0.146 0.000 2.383 44 S HA 0.032 4.513 4.470 0.019 0.000 0.227 44 S C 1.909 176.402 174.600 -0.178 0.000 1.026 44 S CA 0.400 58.513 58.200 -0.146 0.000 0.981 44 S CB -0.030 63.112 63.200 -0.096 0.000 0.818 44 S HN 0.206 nan 8.310 nan 0.000 0.472 45 I N 2.335 122.725 120.570 -0.301 0.000 2.179 45 I HA -0.163 4.019 4.170 0.019 0.000 0.242 45 I C 1.943 178.009 176.117 -0.085 0.000 1.088 45 I CA 1.469 62.591 61.300 -0.296 0.000 1.357 45 I CB -1.367 36.442 38.000 -0.317 0.000 1.051 45 I HN 0.208 nan 8.210 nan 0.000 0.409 46 D N 0.291 120.671 120.400 -0.034 0.000 2.117 46 D HA -0.199 4.452 4.640 0.019 0.000 0.197 46 D C 2.274 178.559 176.300 -0.025 0.000 0.987 46 D CA 1.100 55.097 54.000 -0.005 0.000 0.829 46 D CB -0.184 40.618 40.800 0.002 0.000 0.961 46 D HN 0.118 nan 8.370 nan 0.000 0.460 47 R N 0.558 121.016 120.500 -0.070 0.000 2.070 47 R HA -0.005 4.346 4.340 0.019 0.000 0.233 47 R C 2.329 178.627 176.300 -0.004 0.000 1.137 47 R CA 1.023 57.063 56.100 -0.101 0.000 0.945 47 R CB -0.644 29.538 30.300 -0.198 0.000 0.845 47 R HN 0.175 nan 8.270 nan 0.000 0.430 48 L N 0.424 121.603 121.223 -0.074 0.000 2.217 48 L HA -0.054 4.297 4.340 0.019 0.000 0.211 48 L C 2.342 179.239 176.870 0.045 0.000 1.107 48 L CA 1.223 55.968 54.840 -0.157 0.000 0.783 48 L CB -0.533 41.132 42.059 -0.657 0.000 0.919 48 L HN 0.354 nan 8.230 nan 0.000 0.442 49 S N -0.393 115.350 115.700 0.072 0.000 2.419 49 S HA -0.190 4.291 4.470 0.019 0.000 0.233 49 S C 2.133 176.811 174.600 0.129 0.000 1.016 49 S CA 1.201 59.478 58.200 0.128 0.000 0.974 49 S CB -0.618 62.637 63.200 0.091 0.000 0.786 49 S HN 0.546 nan 8.310 nan 0.000 0.492 50 S N 1.793 117.564 115.700 0.119 0.000 2.474 50 S HA 0.125 4.606 4.470 0.019 0.000 0.235 50 S C 1.555 176.232 174.600 0.128 0.000 0.997 50 S CA 0.640 58.913 58.200 0.121 0.000 0.949 50 S CB -0.813 62.469 63.200 0.136 0.000 0.766 50 S HN 0.598 nan 8.310 nan 0.000 0.517 51 L N 0.341 121.654 121.223 0.151 0.000 2.591 51 L HA 0.273 4.624 4.340 0.019 0.000 0.228 51 L C 0.303 177.249 176.870 0.126 0.000 1.133 51 L CA -0.089 54.822 54.840 0.118 0.000 0.880 51 L CB -0.594 41.542 42.059 0.130 0.000 1.033 51 L HN 0.236 nan 8.230 nan 0.000 0.450 52 K N 0.125 120.607 120.400 0.138 0.000 3.419 52 K HA -0.144 4.187 4.320 0.019 0.000 0.272 52 K C -2.148 174.517 176.600 0.110 0.000 0.973 52 K CA -0.223 56.134 56.287 0.117 0.000 0.749 52 K CB -1.387 31.162 32.500 0.081 0.000 1.403 52 K HN 0.277 nan 8.250 nan 0.000 0.456 53 P HA -0.067 nan 4.420 nan 0.000 0.269 53 P C 0.564 177.888 177.300 0.041 0.000 1.215 53 P CA -0.151 62.964 63.100 0.025 0.000 0.780 53 P CB 1.005 32.726 31.700 0.035 0.000 0.898 54 K N 1.589 121.982 120.400 -0.012 0.000 2.147 54 K HA -0.087 4.244 4.320 0.019 0.000 0.205 54 K C 0.554 177.337 176.600 0.304 0.000 1.049 54 K CA 1.326 57.693 56.287 0.132 0.000 0.936 54 K CB -0.335 32.262 32.500 0.163 0.000 0.722 54 K HN 0.693 nan 8.250 nan 0.000 0.446 55 F N -2.839 117.192 119.950 0.136 0.000 2.799 55 F HA 0.392 4.930 4.527 0.018 0.000 0.316 55 F C -1.223 174.691 175.800 0.191 0.000 1.155 55 F CA -1.776 56.334 58.000 0.183 0.000 0.916 55 F CB 0.803 39.955 39.000 0.253 0.000 1.294 55 F HN -0.237 nan 8.300 nan 0.000 0.447 56 V N -0.226 119.956 119.914 0.448 0.000 3.040 56 V HA 0.984 5.115 4.120 0.019 0.000 0.312 56 V C -0.667 175.742 176.094 0.524 0.000 1.115 56 V CA -0.308 62.240 62.300 0.413 0.000 0.998 56 V CB 1.108 33.248 31.823 0.528 0.000 1.042 56 V HN 1.628 nan 8.190 nan 0.000 0.433 57 S N 0.899 116.894 115.700 0.492 0.000 2.595 57 S HA 0.911 5.392 4.470 0.019 0.000 0.281 57 S C -1.118 173.690 174.600 0.346 0.000 1.117 57 S CA -0.730 57.753 58.200 0.473 0.000 0.873 57 S CB 1.861 65.477 63.200 0.692 0.000 1.108 57 S HN 1.376 nan 8.310 nan 0.000 0.477 58 V N 2.403 122.442 119.914 0.208 0.000 2.483 58 V HA 0.570 4.701 4.120 0.019 0.000 0.297 58 V C 0.640 176.599 176.094 -0.225 0.000 1.027 58 V CA -0.452 61.881 62.300 0.055 0.000 0.855 58 V CB 1.543 33.434 31.823 0.113 0.000 0.995 58 V HN 1.190 nan 8.190 nan 0.000 0.424 59 T N 1.845 116.198 114.554 -0.336 0.000 2.766 59 T HA 0.459 4.820 4.350 0.019 0.000 0.295 59 T C -0.643 174.104 174.700 0.078 0.000 1.024 59 T CA -0.099 61.810 62.100 -0.318 0.000 1.018 59 T CB 1.029 69.825 68.868 -0.121 0.000 1.002 59 T HN 0.655 nan 8.240 nan 0.000 0.532 60 Y N -0.501 119.825 120.300 0.044 0.000 2.446 60 Y HA 0.608 5.169 4.550 0.018 0.000 0.345 60 Y C -0.293 175.649 175.900 0.070 0.000 0.984 60 Y CA -0.871 57.281 58.100 0.088 0.000 1.058 60 Y CB 1.700 40.236 38.460 0.127 0.000 1.220 60 Y HN 1.066 nan 8.280 nan 0.000 0.455 61 G N 3.292 111.626 108.800 -0.777 0.000 2.760 61 G HA2 0.509 4.480 3.960 0.019 0.000 0.285 61 G HA3 0.509 4.480 3.960 0.019 0.000 0.285 61 G C 0.150 174.530 174.900 -0.866 0.000 1.496 61 G CA -0.256 44.485 45.100 -0.599 0.000 1.026 61 G HN 1.097 nan 8.290 nan 0.000 0.536 62 A N 2.765 125.178 122.820 -0.679 0.000 1.903 62 A HA -0.082 4.249 4.320 0.019 0.000 0.219 62 A C 2.121 179.610 177.584 -0.158 0.000 1.191 62 A CA 2.609 54.480 52.037 -0.277 0.000 0.638 62 A CB -0.580 18.453 19.000 0.054 0.000 0.823 62 A HN 1.333 nan 8.150 nan 0.000 0.451 63 N N -0.684 117.942 118.700 -0.123 0.000 2.238 63 N HA 0.337 5.088 4.740 0.019 0.000 0.222 63 N C 0.697 176.161 175.510 -0.076 0.000 1.133 63 N CA 0.849 53.857 53.050 -0.069 0.000 0.854 63 N CB -0.111 38.354 38.487 -0.036 0.000 1.041 63 N HN 0.809 nan 8.380 nan 0.000 0.510 64 S N -3.142 112.484 115.700 -0.122 0.000 2.902 64 S HA 0.564 5.046 4.470 0.019 0.000 0.250 64 S C 1.091 175.649 174.600 -0.071 0.000 1.046 64 S CA 0.375 58.523 58.200 -0.087 0.000 1.069 64 S CB -0.114 63.026 63.200 -0.099 0.000 0.967 64 S HN 1.172 nan 8.310 nan 0.000 0.530 65 G N 0.536 109.294 108.800 -0.071 0.000 3.110 65 G HA2 -0.014 3.957 3.960 0.019 0.000 0.205 65 G HA3 -0.014 3.957 3.960 0.019 0.000 0.205 65 G C -0.135 174.759 174.900 -0.010 0.000 1.019 65 G CA 0.052 45.139 45.100 -0.022 0.000 0.826 65 G HN 0.558 nan 8.290 nan 0.000 0.481 66 E N -1.290 118.848 120.200 -0.103 0.000 9.238 66 E HA -0.224 4.137 4.350 0.019 0.000 0.434 66 E C 0.856 177.608 176.600 0.253 0.000 1.429 66 E CA 0.622 57.046 56.400 0.039 0.000 2.485 66 E CB -0.425 29.340 29.700 0.110 0.000 1.045 66 E HN 0.353 nan 8.360 nan 0.000 0.377 67 R N 0.827 121.600 120.500 0.455 0.000 2.096 67 R HA -0.176 4.175 4.340 0.019 0.000 0.235 67 R C 2.008 178.495 176.300 0.313 0.000 1.127 67 R CA 2.320 58.671 56.100 0.418 0.000 0.968 67 R CB -0.216 30.256 30.300 0.286 0.000 0.861 67 R HN 0.544 nan 8.270 nan 0.000 0.440 68 D N -0.166 120.375 120.400 0.236 0.000 2.144 68 D HA -0.209 4.442 4.640 0.019 0.000 0.199 68 D C 1.521 177.948 176.300 0.212 0.000 0.984 68 D CA 1.126 55.257 54.000 0.219 0.000 0.834 68 D CB -0.298 40.597 40.800 0.158 0.000 0.955 68 D HN 0.051 nan 8.370 nan 0.000 0.465 69 R N 0.199 120.802 120.500 0.171 0.000 2.075 69 R HA 0.008 4.359 4.340 0.019 0.000 0.232 69 R C 2.459 178.850 176.300 0.152 0.000 1.126 69 R CA 1.265 57.449 56.100 0.140 0.000 0.963 69 R CB -1.240 29.122 30.300 0.105 0.000 0.858 69 R HN 0.317 nan 8.270 nan 0.000 0.435 70 T N -0.012 114.658 114.554 0.193 0.000 2.708 70 T HA -0.176 4.185 4.350 0.019 0.000 0.266 70 T C 1.698 176.500 174.700 0.170 0.000 1.037 70 T CA 1.875 64.092 62.100 0.195 0.000 1.146 70 T CB -0.384 68.656 68.868 0.287 0.000 0.865 70 T HN 0.423 nan 8.240 nan 0.000 0.435 71 H N 0.686 119.822 119.070 0.110 0.000 2.353 71 H HA 0.027 4.594 4.556 0.018 0.000 0.300 71 H C 2.529 177.880 175.328 0.039 0.000 1.090 71 H CA 1.769 57.832 56.048 0.025 0.000 1.327 71 H CB -0.473 29.324 29.762 0.059 0.000 1.383 71 H HN 0.228 nan 8.280 nan 0.000 0.508 72 S N -0.524 115.206 115.700 0.051 0.000 2.359 72 S HA -0.112 4.369 4.470 0.019 0.000 0.224 72 S C 2.108 176.724 174.600 0.027 0.000 1.035 72 S CA 1.406 59.614 58.200 0.014 0.000 1.018 72 S CB -0.320 62.938 63.200 0.097 0.000 0.876 72 S HN 0.422 nan 8.310 nan 0.000 0.448 73 I N 2.047 122.664 120.570 0.079 0.000 2.226 73 I HA -0.110 4.071 4.170 0.019 0.000 0.245 73 I C 2.265 178.433 176.117 0.085 0.000 1.100 73 I CA 0.939 62.317 61.300 0.131 0.000 1.374 73 I CB -1.329 36.683 38.000 0.021 0.000 1.057 73 I HN 0.343 nan 8.210 nan 0.000 0.413 74 I N 1.565 122.129 120.570 -0.011 0.000 2.163 74 I HA -0.314 3.868 4.170 0.019 0.000 0.243 74 I C 2.947 179.019 176.117 -0.076 0.000 1.085 74 I CA 2.055 63.330 61.300 -0.041 0.000 1.347 74 I CB -1.492 36.444 38.000 -0.106 0.000 1.044 74 I HN 0.245 nan 8.210 nan 0.000 0.408 75 K N 0.972 121.249 120.400 -0.206 0.000 2.097 75 K HA -0.090 4.241 4.320 0.019 0.000 0.206 75 K C 2.290 178.857 176.600 -0.056 0.000 1.049 75 K CA 1.489 57.670 56.287 -0.175 0.000 0.933 75 K CB -1.725 30.614 32.500 -0.268 0.000 0.717 75 K HN 0.524 nan 8.250 nan 0.000 0.442 76 G N 0.811 109.618 108.800 0.011 0.000 2.418 76 G HA2 -0.140 3.831 3.960 0.019 0.000 0.217 76 G HA3 -0.140 3.831 3.960 0.019 0.000 0.217 76 G C 1.805 176.764 174.900 0.098 0.000 1.158 76 G CA 1.017 46.120 45.100 0.006 0.000 0.771 76 G HN 0.507 nan 8.290 nan 0.000 0.545 77 I N 0.350 121.071 120.570 0.252 0.000 2.179 77 I HA -0.165 4.016 4.170 0.019 0.000 0.242 77 I C 2.834 179.012 176.117 0.103 0.000 1.088 77 I CA 1.283 62.712 61.300 0.215 0.000 1.357 77 I CB -0.139 37.937 38.000 0.127 0.000 1.051 77 I HN 0.123 nan 8.210 nan 0.000 0.409 78 K N 0.507 120.942 120.400 0.059 0.000 2.026 78 K HA -0.190 4.141 4.320 0.019 0.000 0.208 78 K C 1.743 178.351 176.600 0.013 0.000 1.048 78 K CA 1.673 57.981 56.287 0.035 0.000 0.929 78 K CB -0.214 32.292 32.500 0.011 0.000 0.713 78 K HN 0.265 nan 8.250 nan 0.000 0.439 79 D N 0.176 120.568 120.400 -0.014 0.000 2.117 79 D HA -0.153 4.498 4.640 0.019 0.000 0.197 79 D C 1.907 178.183 176.300 -0.039 0.000 0.987 79 D CA 1.045 55.024 54.000 -0.036 0.000 0.829 79 D CB -0.098 40.662 40.800 -0.067 0.000 0.961 79 D HN 0.162 nan 8.370 nan 0.000 0.460 80 R N 0.223 120.697 120.500 -0.044 0.000 2.090 80 R HA -0.075 4.276 4.340 0.019 0.000 0.228 80 R C 1.741 178.043 176.300 0.004 0.000 1.110 80 R CA 1.785 57.859 56.100 -0.044 0.000 0.973 80 R CB 0.070 30.326 30.300 -0.072 0.000 0.869 80 R HN 0.308 nan 8.270 nan 0.000 0.440 81 T N -5.132 109.444 114.554 0.037 0.000 2.959 81 T HA 0.251 4.612 4.350 0.019 0.000 0.254 81 T C 1.272 176.004 174.700 0.053 0.000 1.003 81 T CA 0.521 62.652 62.100 0.052 0.000 0.950 81 T CB 0.906 69.822 68.868 0.080 0.000 1.090 81 T HN 0.355 nan 8.240 nan 0.000 0.503 82 G N 1.691 110.519 108.800 0.048 0.000 2.184 82 G HA2 -0.225 3.746 3.960 0.019 0.000 0.264 82 G HA3 -0.225 3.746 3.960 0.019 0.000 0.264 82 G C 0.006 174.949 174.900 0.071 0.000 0.975 82 G CA 0.382 45.510 45.100 0.047 0.000 0.642 82 G HN 0.659 nan 8.290 nan 0.000 0.536 83 L N 0.586 121.866 121.223 0.095 0.000 2.464 83 L HA 0.390 4.741 4.340 0.019 0.000 0.264 83 L C 1.084 178.041 176.870 0.146 0.000 1.199 83 L CA -0.414 54.505 54.840 0.131 0.000 0.818 83 L CB 0.692 42.849 42.059 0.163 0.000 1.102 83 L HN 0.359 nan 8.230 nan 0.000 0.473 84 E N 1.639 121.951 120.200 0.186 0.000 2.299 84 E HA 0.370 4.731 4.350 0.019 0.000 0.272 84 E C -0.971 175.781 176.600 0.253 0.000 1.043 84 E CA -0.516 56.009 56.400 0.208 0.000 0.895 84 E CB 0.927 30.781 29.700 0.258 0.000 1.011 84 E HN 0.595 nan 8.360 nan 0.000 0.432 85 A N 3.869 126.803 122.820 0.190 0.000 2.319 85 A HA 0.658 4.989 4.320 0.019 0.000 0.310 85 A C -0.729 176.935 177.584 0.133 0.000 1.152 85 A CA -0.391 51.760 52.037 0.190 0.000 0.783 85 A CB 1.499 20.583 19.000 0.139 0.000 1.184 85 A HN 0.665 nan 8.150 nan 0.000 0.474 86 A N 5.043 127.928 122.820 0.110 0.000 2.258 86 A HA 0.789 5.120 4.320 0.019 0.000 0.316 86 A C -2.667 174.989 177.584 0.120 0.000 1.279 86 A CA -1.719 50.301 52.037 -0.029 0.000 0.876 86 A CB 0.411 19.076 19.000 -0.558 0.000 1.170 86 A HN 0.580 nan 8.150 nan 0.000 0.520 87 P HA 0.173 nan 4.420 nan 0.000 0.278 87 P C -0.850 176.632 177.300 0.303 0.000 1.238 87 P CA -0.041 63.189 63.100 0.216 0.000 0.794 87 P CB 0.590 32.386 31.700 0.161 0.000 0.955 88 H N 1.631 120.783 119.070 0.137 0.000 2.604 88 H HA 0.322 4.889 4.556 0.018 0.000 0.306 88 H C -0.320 175.062 175.328 0.091 0.000 1.075 88 H CA -0.706 55.412 56.048 0.117 0.000 1.357 88 H CB 1.109 30.972 29.762 0.168 0.000 1.426 88 H HN 0.266 nan 8.280 nan 0.000 0.470 89 L N 4.030 125.319 121.223 0.109 0.000 2.333 89 L HA 0.265 4.616 4.340 0.019 0.000 0.280 89 L C 0.173 176.987 176.870 -0.095 0.000 1.004 89 L CA -0.346 54.478 54.840 -0.026 0.000 0.820 89 L CB 1.649 43.692 42.059 -0.027 0.000 1.247 89 L HN 0.670 nan 8.230 nan 0.000 0.416 90 T N 0.169 114.584 114.554 -0.230 0.000 2.948 90 T HA 0.449 4.810 4.350 0.019 0.000 0.285 90 T C 0.545 175.143 174.700 -0.169 0.000 1.019 90 T CA -0.190 61.812 62.100 -0.162 0.000 1.013 90 T CB 1.291 70.077 68.868 -0.136 0.000 1.117 90 T HN 0.844 nan 8.240 nan 0.000 0.533 91 C N 0.850 120.088 119.300 -0.104 0.000 2.849 91 C HA 0.594 5.065 4.460 0.019 0.000 0.271 91 C C 0.067 175.009 174.990 -0.080 0.000 1.519 91 C CA -1.063 57.896 59.018 -0.098 0.000 1.783 91 C CB -1.805 25.885 27.740 -0.083 0.000 2.869 91 C HN 0.692 nan 8.230 nan 0.000 0.527 92 I N 2.537 123.071 120.570 -0.061 0.000 2.385 92 I HA 0.339 4.520 4.170 0.019 0.000 0.294 92 I C 0.457 176.567 176.117 -0.012 0.000 0.988 92 I CA 0.558 61.838 61.300 -0.033 0.000 1.265 92 I CB 0.578 38.577 38.000 -0.001 0.000 1.388 92 I HN 0.312 nan 8.210 nan 0.000 0.480 93 D N 2.954 123.345 120.400 -0.014 0.000 3.059 93 D HA -0.185 4.466 4.640 0.019 0.000 0.220 93 D C 0.115 176.409 176.300 -0.010 0.000 1.169 93 D CA 1.164 55.163 54.000 -0.000 0.000 0.902 93 D CB -0.733 40.085 40.800 0.030 0.000 1.116 93 D HN 0.686 nan 8.370 nan 0.000 0.417 94 A N 0.220 123.020 122.820 -0.033 0.000 2.355 94 A HA 0.658 4.989 4.320 0.019 0.000 0.317 94 A C 0.556 178.111 177.584 -0.049 0.000 1.094 94 A CA 0.049 52.058 52.037 -0.046 0.000 0.764 94 A CB 1.465 20.420 19.000 -0.076 0.000 1.230 94 A HN 0.095 nan 8.150 nan 0.000 0.448 95 T N 0.238 114.766 114.554 -0.044 0.000 2.918 95 T HA 0.514 4.875 4.350 0.019 0.000 0.283 95 T C -2.030 172.641 174.700 -0.048 0.000 1.001 95 T CA -1.594 60.481 62.100 -0.041 0.000 1.041 95 T CB 1.122 69.971 68.868 -0.031 0.000 1.028 95 T HN 0.230 nan 8.240 nan 0.000 0.511 96 P HA -0.079 nan 4.420 nan 0.000 0.215 96 P C 1.078 178.351 177.300 -0.045 0.000 1.153 96 P CA 0.989 64.062 63.100 -0.045 0.000 0.853 96 P CB 0.033 31.711 31.700 -0.035 0.000 0.788 97 D N -0.615 119.762 120.400 -0.037 0.000 2.144 97 D HA -0.153 4.498 4.640 0.019 0.000 0.199 97 D C 1.891 178.165 176.300 -0.043 0.000 0.984 97 D CA 1.093 55.072 54.000 -0.034 0.000 0.834 97 D CB -0.436 40.349 40.800 -0.025 0.000 0.955 97 D HN 0.325 nan 8.370 nan 0.000 0.465 98 E N 0.176 120.347 120.200 -0.048 0.000 2.051 98 E HA -0.109 4.252 4.350 0.019 0.000 0.192 98 E C 2.367 178.913 176.600 -0.090 0.000 0.991 98 E CA 0.463 56.827 56.400 -0.059 0.000 0.799 98 E CB -0.067 29.601 29.700 -0.053 0.000 0.748 98 E HN 0.245 nan 8.360 nan 0.000 0.449 99 L N 0.454 121.620 121.223 -0.095 0.000 2.083 99 L HA -0.178 4.173 4.340 0.019 0.000 0.209 99 L C 2.517 179.314 176.870 -0.122 0.000 1.083 99 L CA 1.118 55.882 54.840 -0.127 0.000 0.752 99 L CB -0.292 41.699 42.059 -0.113 0.000 0.899 99 L HN 0.053 nan 8.230 nan 0.000 0.433 100 R N -0.870 119.582 120.500 -0.079 0.000 2.075 100 R HA -0.090 4.261 4.340 0.019 0.000 0.232 100 R C 2.299 178.569 176.300 -0.049 0.000 1.126 100 R CA 1.686 57.755 56.100 -0.052 0.000 0.963 100 R CB -0.613 29.667 30.300 -0.034 0.000 0.858 100 R HN 0.278 nan 8.270 nan 0.000 0.435 101 T N 1.514 116.033 114.554 -0.059 0.000 2.746 101 T HA -0.081 4.281 4.350 0.019 0.000 0.267 101 T C 1.911 176.556 174.700 -0.092 0.000 1.039 101 T CA 1.162 63.231 62.100 -0.050 0.000 1.142 101 T CB -0.117 68.724 68.868 -0.045 0.000 0.866 101 T HN 0.134 nan 8.240 nan 0.000 0.444 102 I N 1.235 121.696 120.570 -0.181 0.000 2.179 102 I HA -0.164 4.017 4.170 0.019 0.000 0.242 102 I C 2.931 178.751 176.117 -0.494 0.000 1.088 102 I CA 1.118 62.185 61.300 -0.389 0.000 1.357 102 I CB -0.505 37.216 38.000 -0.464 0.000 1.051 102 I HN 0.183 nan 8.210 nan 0.000 0.409 103 A N 0.768 123.421 122.820 -0.279 0.000 1.908 103 A HA -0.265 4.066 4.320 0.019 0.000 0.218 103 A C 2.416 180.167 177.584 0.279 0.000 1.181 103 A CA 1.961 53.971 52.037 -0.044 0.000 0.627 103 A CB -0.683 18.311 19.000 -0.009 0.000 0.818 103 A HN 0.340 nan 8.150 nan 0.000 0.445 104 R N -0.476 120.118 120.500 0.157 0.000 2.081 104 R HA -0.153 4.198 4.340 0.019 0.000 0.235 104 R C 2.111 178.565 176.300 0.257 0.000 1.131 104 R CA 2.184 58.405 56.100 0.201 0.000 0.960 104 R CB -0.847 29.511 30.300 0.096 0.000 0.856 104 R HN 0.601 nan 8.270 nan 0.000 0.436 105 D N -0.638 119.865 120.400 0.171 0.000 2.097 105 D HA -0.206 4.446 4.640 0.019 0.000 0.195 105 D C 1.768 178.309 176.300 0.401 0.000 0.989 105 D CA 1.434 55.562 54.000 0.214 0.000 0.827 105 D CB -0.603 40.271 40.800 0.123 0.000 0.966 105 D HN 0.261 nan 8.370 nan 0.000 0.456 106 Y N -0.800 119.641 120.300 0.234 0.000 2.145 106 Y HA -0.100 4.461 4.550 0.018 0.000 0.286 106 Y C 2.502 178.616 175.900 0.356 0.000 1.145 106 Y CA 0.372 58.654 58.100 0.304 0.000 1.148 106 Y CB -1.161 37.497 38.460 0.330 0.000 0.981 106 Y HN 0.540 nan 8.280 nan 0.000 0.507 107 W N 1.743 123.294 121.300 0.419 0.000 2.333 107 W HA -0.239 4.432 4.660 0.018 0.000 0.316 107 W C 1.419 177.994 176.519 0.094 0.000 1.215 107 W CA 1.932 59.371 57.345 0.157 0.000 1.278 107 W CB -0.453 28.965 29.460 -0.071 0.000 1.154 107 W HN 0.123 nan 8.180 nan 0.000 0.486 108 N N 0.682 119.540 118.700 0.263 0.000 2.364 108 N HA -0.151 4.600 4.740 0.019 0.000 0.183 108 N C 0.757 176.288 175.510 0.035 0.000 1.022 108 N CA 1.092 54.211 53.050 0.116 0.000 0.883 108 N CB -0.754 37.837 38.487 0.174 0.000 0.965 108 N HN 0.268 nan 8.380 nan 0.000 0.438 109 N N -0.107 118.645 118.700 0.088 0.000 2.279 109 N HA 0.115 4.866 4.740 0.019 0.000 0.226 109 N C 0.812 176.330 175.510 0.013 0.000 1.126 109 N CA 0.334 53.426 53.050 0.070 0.000 0.846 109 N CB 0.869 39.447 38.487 0.152 0.000 1.050 109 N HN 0.275 nan 8.380 nan 0.000 0.502 110 G N 0.884 109.632 108.800 -0.087 0.000 2.176 110 G HA2 -0.259 3.712 3.960 0.019 0.000 0.253 110 G HA3 -0.259 3.712 3.960 0.019 0.000 0.253 110 G C 0.155 175.014 174.900 -0.068 0.000 0.979 110 G CA -0.344 44.679 45.100 -0.128 0.000 0.641 110 G HN 0.352 nan 8.290 nan 0.000 0.530 111 I N 1.247 121.846 120.570 0.049 0.000 2.308 111 I HA 0.293 4.474 4.170 0.019 0.000 0.293 111 I C 1.433 177.731 176.117 0.301 0.000 1.078 111 I CA -0.184 61.215 61.300 0.165 0.000 1.292 111 I CB 0.706 38.824 38.000 0.196 0.000 1.423 111 I HN 0.097 nan 8.210 nan 0.000 0.493 112 R N 3.782 124.418 120.500 0.227 0.000 2.472 112 R HA 0.215 4.566 4.340 0.019 0.000 0.279 112 R C 0.089 176.705 176.300 0.526 0.000 0.953 112 R CA -0.207 56.086 56.100 0.321 0.000 1.088 112 R CB 0.335 30.615 30.300 -0.032 0.000 1.197 112 R HN 0.596 nan 8.270 nan 0.000 0.536 113 H N 0.202 119.462 119.070 0.316 0.000 2.782 113 H HA 0.468 5.034 4.556 0.018 0.000 0.347 113 H C -1.202 174.200 175.328 0.123 0.000 1.038 113 H CA -0.707 55.440 56.048 0.166 0.000 1.255 113 H CB 1.231 30.985 29.762 -0.014 0.000 1.623 113 H HN -0.073 nan 8.280 nan 0.000 0.525 114 I N 5.181 125.935 120.570 0.306 0.000 2.608 114 I HA 0.188 4.369 4.170 0.019 0.000 0.295 114 I C -0.580 175.530 176.117 -0.012 0.000 1.049 114 I CA -1.177 60.151 61.300 0.046 0.000 1.063 114 I CB 2.444 40.379 38.000 -0.108 0.000 1.248 114 I HN 0.338 nan 8.210 nan 0.000 0.424 115 V N 5.223 125.064 119.914 -0.122 0.000 2.320 115 V HA 0.376 4.507 4.120 0.019 0.000 0.265 115 V C 0.555 176.572 176.094 -0.129 0.000 1.048 115 V CA -0.543 61.632 62.300 -0.209 0.000 0.865 115 V CB 0.930 32.420 31.823 -0.555 0.000 1.043 115 V HN 0.788 nan 8.190 nan 0.000 0.474 116 A N 7.403 130.172 122.820 -0.084 0.000 2.347 116 A HA 0.754 5.085 4.320 0.019 0.000 0.287 116 A C -0.449 177.115 177.584 -0.033 0.000 1.199 116 A CA -0.042 51.958 52.037 -0.062 0.000 0.851 116 A CB -0.055 18.910 19.000 -0.059 0.000 1.118 116 A HN 0.786 nan 8.150 nan 0.000 0.525 117 L N 1.647 122.862 121.223 -0.014 0.000 2.327 117 L HA 0.561 4.912 4.340 0.019 0.000 0.258 117 L C 1.486 178.370 176.870 0.023 0.000 1.024 117 L CA -0.794 54.064 54.840 0.029 0.000 0.825 117 L CB 1.792 43.893 42.059 0.071 0.000 1.386 117 L HN 0.871 nan 8.230 nan 0.000 0.417 118 R N 0.836 121.365 120.500 0.049 0.000 2.075 118 R HA 0.304 4.655 4.340 0.019 0.000 0.220 118 R C 0.400 176.716 176.300 0.027 0.000 1.118 118 R CA 0.932 57.043 56.100 0.019 0.000 0.986 118 R CB 0.237 30.550 30.300 0.022 0.000 0.884 118 R HN 0.917 nan 8.270 nan 0.000 0.439 119 G N 0.781 109.629 108.800 0.080 0.000 2.699 119 G HA2 -0.162 3.809 3.960 0.019 0.000 0.686 119 G HA3 -0.162 3.809 3.960 0.019 0.000 0.686 119 G C -1.551 173.406 174.900 0.096 0.000 1.301 119 G CA -0.389 44.778 45.100 0.112 0.000 0.816 119 G HN 0.343 nan 8.290 nan 0.000 0.595 120 D N 0.584 121.048 120.400 0.107 0.000 2.347 120 D HA 0.523 5.174 4.640 0.019 0.000 0.235 120 D C 1.304 177.638 176.300 0.057 0.000 1.149 120 D CA 0.796 54.847 54.000 0.084 0.000 0.850 120 D CB 1.013 41.860 40.800 0.078 0.000 1.061 120 D HN 0.995 nan 8.370 nan 0.000 0.487 130 M N 1.275 120.756 119.600 -0.197 0.000 2.245 130 M HA 0.558 5.049 4.480 0.019 0.000 0.344 130 M C -0.363 175.774 176.300 -0.273 0.000 1.170 130 M CA 0.086 55.295 55.300 -0.153 0.000 1.135 130 M CB 0.281 32.829 32.600 -0.086 0.000 1.574 130 M HN 0.459 nan 8.290 nan 0.000 0.452 131 Y N -0.227 120.053 120.300 -0.034 0.000 2.568 131 Y HA 0.453 5.014 4.550 0.019 0.000 0.327 131 Y C 1.035 176.914 175.900 -0.035 0.000 1.163 131 Y CA -0.221 57.855 58.100 -0.040 0.000 1.219 131 Y CB 1.180 39.614 38.460 -0.043 0.000 1.308 131 Y HN 0.786 nan 8.280 nan 0.000 0.503 132 A N 0.027 122.938 122.820 0.152 0.000 1.940 132 A HA -0.217 4.114 4.320 0.019 0.000 0.219 132 A C 2.174 179.789 177.584 0.052 0.000 1.176 132 A CA 2.369 54.449 52.037 0.071 0.000 0.631 132 A CB -1.310 17.731 19.000 0.069 0.000 0.814 132 A HN 0.775 nan 8.150 nan 0.000 0.446 133 S N 0.098 115.838 115.700 0.067 0.000 2.399 133 S HA -0.191 4.290 4.470 0.019 0.000 0.231 133 S C 1.373 175.990 174.600 0.029 0.000 1.022 133 S CA 1.380 59.600 58.200 0.034 0.000 0.983 133 S CB -0.494 62.718 63.200 0.019 0.000 0.803 133 S HN 0.570 nan 8.310 nan 0.000 0.480 134 D N 1.343 121.773 120.400 0.049 0.000 2.144 134 D HA -0.011 4.640 4.640 0.019 0.000 0.200 134 D C 1.869 178.167 176.300 -0.003 0.000 0.978 134 D CA 0.841 54.857 54.000 0.026 0.000 0.833 134 D CB -0.337 40.485 40.800 0.036 0.000 0.961 134 D HN 0.379 nan 8.370 nan 0.000 0.470 135 L N 0.792 122.009 121.223 -0.010 0.000 2.109 135 L HA -0.093 4.258 4.340 0.019 0.000 0.207 135 L C 2.215 179.059 176.870 -0.043 0.000 1.086 135 L CA 1.109 55.926 54.840 -0.039 0.000 0.760 135 L CB -0.402 41.627 42.059 -0.049 0.000 0.910 135 L HN -0.180 nan 8.230 nan 0.000 0.437 136 V N -0.526 119.373 119.914 -0.025 0.000 2.287 136 V HA -0.326 3.805 4.120 0.019 0.000 0.248 136 V C 2.483 178.568 176.094 -0.015 0.000 1.053 136 V CA 2.326 64.613 62.300 -0.022 0.000 1.027 136 V CB -1.145 30.673 31.823 -0.009 0.000 0.646 136 V HN 0.534 nan 8.190 nan 0.000 0.447 137 T N 0.287 114.835 114.554 -0.011 0.000 2.708 137 T HA -0.213 4.148 4.350 0.019 0.000 0.266 137 T C 1.909 176.601 174.700 -0.014 0.000 1.037 137 T CA 1.978 64.072 62.100 -0.010 0.000 1.146 137 T CB -0.363 68.500 68.868 -0.008 0.000 0.865 137 T HN 0.400 nan 8.240 nan 0.000 0.435 138 L N 0.560 121.770 121.223 -0.022 0.000 2.012 138 L HA -0.090 4.261 4.340 0.019 0.000 0.210 138 L C 2.277 179.135 176.870 -0.020 0.000 1.073 138 L CA 1.488 56.311 54.840 -0.027 0.000 0.748 138 L CB -0.341 41.694 42.059 -0.041 0.000 0.891 138 L HN 0.268 nan 8.230 nan 0.000 0.431 139 L N -0.403 120.800 121.223 -0.034 0.000 2.046 139 L HA -0.215 4.136 4.340 0.019 0.000 0.208 139 L C 2.693 179.638 176.870 0.126 0.000 1.077 139 L CA 1.041 55.873 54.840 -0.013 0.000 0.747 139 L CB -0.694 41.267 42.059 -0.163 0.000 0.896 139 L HN 0.200 nan 8.230 nan 0.000 0.432 140 K N 0.418 120.858 120.400 0.067 0.000 2.209 140 K HA -0.149 4.182 4.320 0.019 0.000 0.204 140 K C 1.874 178.467 176.600 -0.011 0.000 1.048 140 K CA 1.151 57.465 56.287 0.045 0.000 0.940 140 K CB -0.156 32.354 32.500 0.016 0.000 0.729 140 K HN 0.486 nan 8.250 nan 0.000 0.451 141 E N 0.165 120.357 120.200 -0.012 0.000 2.152 141 E HA -0.089 4.272 4.350 0.019 0.000 0.192 141 E C 1.981 178.545 176.600 -0.060 0.000 0.983 141 E CA 0.650 57.028 56.400 -0.037 0.000 0.818 141 E CB 0.111 29.794 29.700 -0.027 0.000 0.758 141 E HN -0.033 nan 8.360 nan 0.000 0.467 142 V N 0.846 120.741 119.914 -0.031 0.000 2.323 142 V HA -0.022 4.109 4.120 0.019 0.000 0.244 142 V C 0.841 176.773 176.094 -0.271 0.000 1.041 142 V CA 1.327 63.590 62.300 -0.063 0.000 1.025 142 V CB -0.042 31.830 31.823 0.082 0.000 0.656 142 V HN 0.296 nan 8.190 nan 0.000 0.451 143 A N -0.888 121.717 122.820 -0.358 0.000 2.586 143 A HA 0.501 4.832 4.320 0.019 0.000 0.290 143 A C -1.271 175.891 177.584 -0.704 0.000 1.086 143 A CA -0.313 51.164 52.037 -0.933 0.000 0.665 143 A CB 0.814 18.503 19.000 -2.186 0.000 1.279 143 A HN 0.120 nan 8.150 nan 0.000 0.423 144 D N 0.742 120.680 120.400 -0.769 0.000 2.767 144 D HA 0.392 5.043 4.640 0.019 0.000 0.231 144 D C -0.548 175.692 176.300 -0.100 0.000 1.105 144 D CA 0.349 54.176 54.000 -0.288 0.000 1.024 144 D CB -1.025 39.697 40.800 -0.129 0.000 1.123 144 D HN 0.282 nan 8.370 nan 0.000 0.470 145 F N 0.663 120.597 119.950 -0.026 0.000 2.496 145 F HA 0.106 4.644 4.527 0.018 0.000 0.344 145 F C 1.387 177.237 175.800 0.083 0.000 1.155 145 F CA -0.294 57.808 58.000 0.169 0.000 1.302 145 F CB 0.483 39.568 39.000 0.141 0.000 1.159 145 F HN 0.051 nan 8.300 nan 0.000 0.595 146 D N 2.938 123.515 120.400 0.295 0.000 2.308 146 D HA 0.351 5.002 4.640 0.019 0.000 0.251 146 D C -0.685 175.636 176.300 0.036 0.000 1.127 146 D CA 0.033 54.034 54.000 0.001 0.000 0.876 146 D CB 0.535 41.194 40.800 -0.235 0.000 1.176 146 D HN 0.298 nan 8.370 nan 0.000 0.446 147 I N 2.282 122.838 120.570 -0.022 0.000 2.466 147 I HA 0.189 4.370 4.170 0.019 0.000 0.289 147 I C -0.172 175.938 176.117 -0.011 0.000 1.026 147 I CA -0.652 60.666 61.300 0.030 0.000 1.078 147 I CB 1.989 40.005 38.000 0.026 0.000 1.249 147 I HN 0.134 nan 8.210 nan 0.000 0.429 148 S N 5.075 120.799 115.700 0.039 0.000 2.501 148 S HA 0.758 5.239 4.470 0.019 0.000 0.301 148 S C -0.374 174.198 174.600 -0.047 0.000 1.096 148 S CA -0.680 57.517 58.200 -0.005 0.000 1.063 148 S CB 2.216 65.428 63.200 0.021 0.000 1.042 148 S HN 0.460 nan 8.310 nan 0.000 0.494 149 V N -0.420 119.466 119.914 -0.047 0.000 3.040 149 V HA 0.994 5.126 4.120 0.019 0.000 0.312 149 V C -0.121 175.938 176.094 -0.058 0.000 1.115 149 V CA -1.466 60.810 62.300 -0.041 0.000 0.998 149 V CB 1.222 33.040 31.823 -0.009 0.000 1.042 149 V HN 0.946 nan 8.190 nan 0.000 0.433 150 A N 1.560 124.346 122.820 -0.057 0.000 2.401 150 A HA 0.884 5.215 4.320 0.019 0.000 0.259 150 A C 0.329 177.761 177.584 -0.254 0.000 1.103 150 A CA 0.221 52.153 52.037 -0.176 0.000 0.789 150 A CB 0.277 19.201 19.000 -0.126 0.000 1.035 150 A HN 2.296 nan 8.150 nan 0.000 0.491 151 A N 1.560 124.125 122.820 -0.426 0.000 2.401 151 A HA 0.742 5.073 4.320 0.019 0.000 0.310 151 A C -1.487 175.682 177.584 -0.692 0.000 1.075 151 A CA -0.455 51.423 52.037 -0.265 0.000 0.746 151 A CB 0.917 19.974 19.000 0.094 0.000 1.277 151 A HN 0.815 nan 8.150 nan 0.000 0.425 152 Y N 1.667 121.818 120.300 -0.249 0.000 2.526 152 Y HA 0.365 4.926 4.550 0.018 0.000 0.328 152 Y C -2.106 173.256 175.900 -0.896 0.000 0.995 152 Y CA -1.895 55.969 58.100 -0.393 0.000 1.304 152 Y CB 1.673 40.035 38.460 -0.163 0.000 1.096 152 Y HN 0.523 nan 8.280 nan 0.000 0.499 153 P HA -0.156 nan 4.420 nan 0.000 0.219 153 P C 0.279 177.312 177.300 -0.445 0.000 1.146 153 P CA 1.607 64.081 63.100 -1.043 0.000 0.808 153 P CB 0.376 31.749 31.700 -0.545 0.000 0.779 154 E N -1.095 118.953 120.200 -0.254 0.000 2.569 154 E HA 0.245 4.606 4.350 0.019 0.000 0.205 154 E C -0.732 175.817 176.600 -0.085 0.000 1.006 154 E CA -0.308 56.018 56.400 -0.122 0.000 0.985 154 E CB 0.409 30.058 29.700 -0.086 0.000 1.060 154 E HN -0.190 nan 8.360 nan 0.000 0.460 155 V N 1.794 121.660 119.914 -0.080 0.000 3.478 155 V HA -0.243 3.888 4.120 0.019 0.000 0.498 155 V C 0.103 176.139 176.094 -0.097 0.000 0.682 155 V CA 0.306 62.587 62.300 -0.032 0.000 2.047 155 V CB -0.791 31.019 31.823 -0.021 0.000 2.481 155 V HN 0.618 nan 8.190 nan 0.000 0.507 156 H N 7.322 126.211 119.070 -0.302 0.000 2.928 156 H HA 0.104 4.671 4.556 0.018 0.000 0.338 156 H C -1.466 173.687 175.328 -0.291 0.000 1.047 156 H CA -0.534 55.158 56.048 -0.593 0.000 1.435 156 H CB 1.630 30.897 29.762 -0.825 0.000 1.428 156 H HN 0.418 nan 8.280 nan 0.000 0.590 157 P HA -0.162 nan 4.420 nan 0.000 0.217 157 P C 0.485 177.726 177.300 -0.097 0.000 1.148 157 P CA 1.651 64.564 63.100 -0.311 0.000 0.834 157 P CB 0.230 31.705 31.700 -0.376 0.000 0.783 158 E N -1.308 118.955 120.200 0.106 0.000 2.474 158 E HA 0.231 4.592 4.350 0.019 0.000 0.195 158 E C 0.591 177.257 176.600 0.110 0.000 1.039 158 E CA -0.420 56.076 56.400 0.159 0.000 0.881 158 E CB 0.020 29.859 29.700 0.232 0.000 0.970 158 E HN 0.149 nan 8.360 nan 0.000 0.486 159 A N 1.805 124.687 122.820 0.103 0.000 2.498 159 A HA -0.033 4.298 4.320 0.019 0.000 0.239 159 A C 1.271 178.857 177.584 0.004 0.000 1.068 159 A CA 0.068 52.117 52.037 0.019 0.000 0.766 159 A CB 0.485 19.491 19.000 0.010 0.000 1.003 159 A HN 0.111 nan 8.150 nan 0.000 0.497 160 K N 0.761 121.153 120.400 -0.013 0.000 2.103 160 K HA -0.105 4.226 4.320 0.019 0.000 0.207 160 K C 0.508 177.103 176.600 -0.008 0.000 1.048 160 K CA 1.717 57.997 56.287 -0.012 0.000 0.930 160 K CB -0.137 32.349 32.500 -0.023 0.000 0.716 160 K HN 0.997 nan 8.250 nan 0.000 0.444 161 S N -3.582 112.114 115.700 -0.006 0.000 2.636 161 S HA 0.488 4.969 4.470 0.019 0.000 0.266 161 S C 0.392 174.998 174.600 0.010 0.000 1.147 161 S CA -0.485 57.715 58.200 -0.000 0.000 0.815 161 S CB 1.044 64.243 63.200 -0.002 0.000 1.119 161 S HN 0.051 nan 8.310 nan 0.000 0.470 162 A N 0.633 123.464 122.820 0.018 0.000 1.930 162 A HA -0.033 4.299 4.320 0.019 0.000 0.217 162 A C 2.095 179.706 177.584 0.046 0.000 1.175 162 A CA 1.490 53.552 52.037 0.041 0.000 0.627 162 A CB -0.941 18.085 19.000 0.044 0.000 0.815 162 A HN 0.723 nan 8.150 nan 0.000 0.443 163 Q N -0.351 119.462 119.800 0.022 0.000 2.084 163 Q HA -0.143 4.208 4.340 0.019 0.000 0.202 163 Q C 2.439 178.442 176.000 0.004 0.000 0.978 163 Q CA 1.641 57.450 55.803 0.010 0.000 0.844 163 Q CB -0.725 28.012 28.738 -0.003 0.000 0.898 163 Q HN 0.656 nan 8.270 nan 0.000 0.426 164 A N 1.266 124.083 122.820 -0.004 0.000 1.933 164 A HA -0.206 4.125 4.320 0.019 0.000 0.218 164 A C 1.856 179.430 177.584 -0.016 0.000 1.175 164 A CA 1.844 53.868 52.037 -0.023 0.000 0.628 164 A CB -0.541 18.437 19.000 -0.036 0.000 0.814 164 A HN 0.285 nan 8.150 nan 0.000 0.444 165 D N -0.833 119.576 120.400 0.015 0.000 2.144 165 D HA -0.102 4.549 4.640 0.019 0.000 0.200 165 D C 1.752 178.111 176.300 0.098 0.000 0.978 165 D CA 0.921 54.950 54.000 0.049 0.000 0.833 165 D CB -0.136 40.712 40.800 0.079 0.000 0.961 165 D HN 0.262 nan 8.370 nan 0.000 0.470 166 L N 0.111 121.395 121.223 0.102 0.000 2.056 166 L HA -0.000 4.351 4.340 0.019 0.000 0.207 166 L C 2.061 178.946 176.870 0.024 0.000 1.078 166 L CA 1.326 56.221 54.840 0.091 0.000 0.749 166 L CB -0.401 41.686 42.059 0.046 0.000 0.901 166 L HN 0.112 nan 8.230 nan 0.000 0.433 167 L N -0.334 120.889 121.223 0.001 0.000 2.131 167 L HA -0.224 4.128 4.340 0.019 0.000 0.210 167 L C 2.418 179.272 176.870 -0.027 0.000 1.092 167 L CA 1.547 56.373 54.840 -0.023 0.000 0.759 167 L CB -0.756 41.283 42.059 -0.033 0.000 0.903 167 L HN 0.537 nan 8.230 nan 0.000 0.435 168 N N 0.640 119.326 118.700 -0.023 0.000 2.142 168 N HA -0.204 4.547 4.740 0.019 0.000 0.186 168 N C 2.046 177.558 175.510 0.003 0.000 1.023 168 N CA 0.959 53.987 53.050 -0.037 0.000 0.852 168 N CB 0.110 38.562 38.487 -0.058 0.000 0.998 168 N HN 0.181 nan 8.380 nan 0.000 0.424 169 L N 2.290 123.540 121.223 0.045 0.000 2.046 169 L HA -0.123 4.228 4.340 0.019 0.000 0.208 169 L C 2.430 179.309 176.870 0.013 0.000 1.077 169 L CA 1.756 56.632 54.840 0.059 0.000 0.747 169 L CB -0.799 41.328 42.059 0.113 0.000 0.896 169 L HN 0.102 nan 8.230 nan 0.000 0.432 170 K N -0.717 119.678 120.400 -0.007 0.000 2.097 170 K HA -0.247 4.084 4.320 0.019 0.000 0.206 170 K C 2.405 178.991 176.600 -0.023 0.000 1.049 170 K CA 1.495 57.767 56.287 -0.026 0.000 0.933 170 K CB -0.126 32.352 32.500 -0.037 0.000 0.717 170 K HN 0.275 nan 8.250 nan 0.000 0.442 171 R N 0.775 121.262 120.500 -0.022 0.000 2.081 171 R HA -0.082 4.269 4.340 0.019 0.000 0.235 171 R C 2.011 178.302 176.300 -0.015 0.000 1.131 171 R CA 1.701 57.786 56.100 -0.025 0.000 0.960 171 R CB 0.102 30.380 30.300 -0.038 0.000 0.856 171 R HN 0.124 nan 8.270 nan 0.000 0.436 172 K N -0.464 119.933 120.400 -0.006 0.000 2.057 172 K HA -0.079 4.252 4.320 0.019 0.000 0.206 172 K C 1.976 178.573 176.600 -0.005 0.000 1.050 172 K CA 1.409 57.696 56.287 0.001 0.000 0.935 172 K CB -0.002 32.506 32.500 0.014 0.000 0.715 172 K HN 0.049 nan 8.250 nan 0.000 0.439 173 V N 2.138 122.047 119.914 -0.009 0.000 2.358 173 V HA -0.222 3.909 4.120 0.019 0.000 0.246 173 V C 1.525 177.609 176.094 -0.017 0.000 1.047 173 V CA 1.874 64.165 62.300 -0.015 0.000 1.035 173 V CB -0.407 31.403 31.823 -0.022 0.000 0.658 173 V HN 0.253 nan 8.190 nan 0.000 0.452 174 D N 0.467 120.856 120.400 -0.019 0.000 2.218 174 D HA -0.080 4.571 4.640 0.019 0.000 0.204 174 D C 2.067 178.358 176.300 -0.016 0.000 0.976 174 D CA 1.422 55.410 54.000 -0.019 0.000 0.853 174 D CB -0.192 40.595 40.800 -0.022 0.000 0.939 174 D HN 0.461 nan 8.370 nan 0.000 0.481 175 A N -0.587 122.226 122.820 -0.013 0.000 2.119 175 A HA 0.356 4.687 4.320 0.019 0.000 0.216 175 A C 1.812 179.391 177.584 -0.008 0.000 1.152 175 A CA 1.489 53.520 52.037 -0.010 0.000 0.708 175 A CB 0.123 19.119 19.000 -0.007 0.000 0.805 175 A HN 0.300 nan 8.150 nan 0.000 0.460 176 G N -2.775 106.020 108.800 -0.008 0.000 2.613 176 G HA2 0.275 4.246 3.960 0.019 0.000 0.199 176 G HA3 0.275 4.246 3.960 0.019 0.000 0.199 176 G C 0.345 175.242 174.900 -0.005 0.000 0.991 176 G CA -0.030 45.068 45.100 -0.005 0.000 0.756 176 G HN 1.288 nan 8.290 nan 0.000 0.515 177 A N 0.411 123.226 122.820 -0.009 0.000 2.546 177 A HA 0.527 4.859 4.320 0.019 0.000 0.243 177 A C 1.098 178.668 177.584 -0.024 0.000 1.063 177 A CA 1.124 53.153 52.037 -0.014 0.000 0.757 177 A CB 0.111 19.103 19.000 -0.013 0.000 0.991 177 A HN 0.330 nan 8.150 nan 0.000 0.503 178 N N 0.411 119.088 118.700 -0.039 0.000 2.415 178 N HA 0.080 4.831 4.740 0.019 0.000 0.176 178 N C 0.489 175.968 175.510 -0.050 0.000 1.042 178 N CA 1.129 54.146 53.050 -0.055 0.000 0.902 178 N CB 0.120 38.547 38.487 -0.100 0.000 0.986 178 N HN 0.827 nan 8.380 nan 0.000 0.447 179 R N -1.454 119.020 120.500 -0.043 0.000 2.690 179 R HA 0.728 5.079 4.340 0.019 0.000 0.269 179 R C -1.993 174.298 176.300 -0.016 0.000 1.037 179 R CA -1.031 55.055 56.100 -0.023 0.000 0.877 179 R CB 0.845 31.139 30.300 -0.011 0.000 1.255 179 R HN -0.129 nan 8.270 nan 0.000 0.467 180 A N 2.423 125.242 122.820 -0.001 0.000 2.342 180 A HA 0.732 5.063 4.320 0.019 0.000 0.323 180 A C -0.635 176.950 177.584 0.002 0.000 1.125 180 A CA -0.972 51.067 52.037 0.003 0.000 0.785 180 A CB 0.956 19.977 19.000 0.035 0.000 1.221 180 A HN 0.606 nan 8.150 nan 0.000 0.463 181 I N 2.243 122.787 120.570 -0.043 0.000 2.406 181 I HA 0.328 4.509 4.170 0.019 0.000 0.290 181 I C 0.718 176.808 176.117 -0.045 0.000 0.999 181 I CA -0.472 60.787 61.300 -0.069 0.000 1.124 181 I CB 2.320 40.191 38.000 -0.216 0.000 1.289 181 I HN 0.803 nan 8.210 nan 0.000 0.441 182 T N 1.983 116.563 114.554 0.042 0.000 2.882 182 T HA 0.297 4.659 4.350 0.019 0.000 0.287 182 T C -0.110 174.647 174.700 0.095 0.000 1.014 182 T CA -0.621 61.501 62.100 0.036 0.000 1.049 182 T CB 1.641 70.637 68.868 0.213 0.000 1.001 182 T HN 0.495 nan 8.240 nan 0.000 0.525 183 Q N 1.192 120.955 119.800 -0.061 0.000 2.454 183 Q HA 0.344 4.695 4.340 0.019 0.000 0.247 183 Q C -0.232 175.832 176.000 0.107 0.000 1.028 183 Q CA -0.546 55.246 55.803 -0.019 0.000 0.910 183 Q CB -0.042 28.608 28.738 -0.146 0.000 1.276 183 Q HN 0.666 nan 8.270 nan 0.000 0.489 184 F N 1.534 121.526 119.950 0.069 0.000 2.485 184 F HA 0.543 5.081 4.527 0.018 0.000 0.327 184 F C -0.334 175.358 175.800 -0.180 0.000 1.203 184 F CA -0.953 56.980 58.000 -0.112 0.000 1.295 184 F CB 0.220 39.088 39.000 -0.220 0.000 1.191 184 F HN 0.395 nan 8.300 nan 0.000 0.588 185 F N -1.708 118.080 119.950 -0.271 0.000 2.668 185 F HA 0.628 5.167 4.527 0.020 0.000 0.309 185 F C -1.268 174.241 175.800 -0.486 0.000 1.117 185 F CA -1.834 55.957 58.000 -0.348 0.000 0.951 185 F CB 0.889 39.819 39.000 -0.117 0.000 1.323 185 F HN 0.452 nan 8.300 nan 0.000 0.451 186 F N -0.859 119.322 119.950 0.385 0.000 2.767 186 F HA 0.222 4.758 4.527 0.016 0.000 0.323 186 F C 0.295 176.313 175.800 0.363 0.000 1.091 186 F CA -0.256 57.921 58.000 0.295 0.000 1.192 186 F CB 0.694 39.795 39.000 0.169 0.000 1.056 186 F HN 0.469 nan 8.300 nan 0.000 0.571 187 D N 0.959 121.661 120.400 0.504 0.000 2.467 187 D HA 0.194 4.846 4.640 0.019 0.000 0.220 187 D C 1.063 177.595 176.300 0.386 0.000 1.103 187 D CA 0.120 54.356 54.000 0.392 0.000 0.886 187 D CB 1.408 42.362 40.800 0.256 0.000 1.025 187 D HN -0.070 nan 8.370 nan 0.000 0.514 188 V N 3.845 124.017 119.914 0.430 0.000 2.392 188 V HA -0.240 3.891 4.120 0.019 0.000 0.249 188 V C 2.651 178.859 176.094 0.190 0.000 1.059 188 V CA 2.644 65.168 62.300 0.373 0.000 1.051 188 V CB -1.023 31.023 31.823 0.372 0.000 0.658 188 V HN 0.735 nan 8.190 nan 0.000 0.455 189 E N -0.565 119.736 120.200 0.168 0.000 2.153 189 E HA -0.294 4.067 4.350 0.019 0.000 0.194 189 E C 2.395 179.017 176.600 0.036 0.000 0.988 189 E CA 1.634 58.096 56.400 0.102 0.000 0.811 189 E CB -0.862 28.901 29.700 0.105 0.000 0.746 189 E HN 0.626 nan 8.360 nan 0.000 0.466 190 S N -1.227 114.485 115.700 0.020 0.000 2.368 190 S HA -0.173 4.308 4.470 0.019 0.000 0.225 190 S C 2.016 176.525 174.600 -0.153 0.000 1.030 190 S CA 1.665 59.836 58.200 -0.047 0.000 0.999 190 S CB -0.541 62.636 63.200 -0.038 0.000 0.844 190 S HN 0.741 nan 8.310 nan 0.000 0.459 191 Y N 1.826 121.855 120.300 -0.451 0.000 2.163 191 Y HA 0.013 4.572 4.550 0.015 0.000 0.288 191 Y C 1.892 177.692 175.900 -0.167 0.000 1.136 191 Y CA 1.690 59.458 58.100 -0.552 0.000 1.147 191 Y CB -0.494 37.257 38.460 -1.181 0.000 0.987 191 Y HN 0.248 nan 8.280 nan 0.000 0.509 192 L N 0.038 121.158 121.223 -0.172 0.000 2.012 192 L HA -0.241 4.110 4.340 0.019 0.000 0.210 192 L C 2.630 179.391 176.870 -0.182 0.000 1.073 192 L CA 1.767 56.515 54.840 -0.154 0.000 0.748 192 L CB -0.583 41.499 42.059 0.038 0.000 0.891 192 L HN 0.154 nan 8.230 nan 0.000 0.431 193 R N -0.881 119.558 120.500 -0.101 0.000 2.096 193 R HA -0.177 4.174 4.340 0.019 0.000 0.235 193 R C 2.287 178.535 176.300 -0.088 0.000 1.127 193 R CA 1.528 57.586 56.100 -0.069 0.000 0.968 193 R CB -0.485 29.805 30.300 -0.017 0.000 0.861 193 R HN 0.196 nan 8.270 nan 0.000 0.440 194 F N 1.916 121.709 119.950 -0.262 0.000 2.134 194 F HA -0.154 4.382 4.527 0.015 0.000 0.299 194 F C 2.534 178.152 175.800 -0.303 0.000 1.097 194 F CA 1.441 59.285 58.000 -0.259 0.000 1.264 194 F CB -0.184 38.646 39.000 -0.283 0.000 1.001 194 F HN -0.195 nan 8.300 nan 0.000 0.479 195 R N 0.275 120.476 120.500 -0.498 0.000 2.091 195 R HA -0.187 4.164 4.340 0.019 0.000 0.238 195 R C 1.887 177.960 176.300 -0.379 0.000 1.136 195 R CA 2.127 57.911 56.100 -0.527 0.000 0.959 195 R CB -0.593 29.385 30.300 -0.537 0.000 0.856 195 R HN 0.233 nan 8.270 nan 0.000 0.437 196 D N 0.009 120.241 120.400 -0.280 0.000 2.117 196 D HA -0.140 4.511 4.640 0.019 0.000 0.197 196 D C 2.027 178.201 176.300 -0.210 0.000 0.987 196 D CA 1.150 55.034 54.000 -0.194 0.000 0.829 196 D CB -0.109 40.613 40.800 -0.129 0.000 0.961 196 D HN 0.289 nan 8.370 nan 0.000 0.460 197 R N -0.043 120.305 120.500 -0.254 0.000 2.092 197 R HA -0.041 4.310 4.340 0.019 0.000 0.231 197 R C 2.488 178.607 176.300 -0.302 0.000 1.119 197 R CA 0.702 56.661 56.100 -0.236 0.000 0.970 197 R CB -0.639 29.540 30.300 -0.202 0.000 0.864 197 R HN 0.248 nan 8.270 nan 0.000 0.440 198 C N 0.233 119.251 119.300 -0.470 0.000 2.432 198 C HA -0.067 4.405 4.460 0.019 0.000 0.277 198 C C 2.794 177.636 174.990 -0.248 0.000 1.249 198 C CA 0.504 59.270 59.018 -0.421 0.000 1.725 198 C CB -0.657 26.760 27.740 -0.537 0.000 2.028 198 C HN 0.265 nan 8.230 nan 0.000 0.477 199 V N 0.731 120.514 119.914 -0.219 0.000 2.343 199 V HA -0.203 3.928 4.120 0.019 0.000 0.247 199 V C 2.463 178.486 176.094 -0.118 0.000 1.051 199 V CA 2.417 64.630 62.300 -0.145 0.000 1.036 199 V CB -0.802 30.945 31.823 -0.126 0.000 0.654 199 V HN 0.562 nan 8.190 nan 0.000 0.451 200 S N 0.325 115.951 115.700 -0.123 0.000 2.399 200 S HA -0.127 4.354 4.470 0.019 0.000 0.231 200 S C 1.958 176.505 174.600 -0.088 0.000 1.022 200 S CA 1.287 59.430 58.200 -0.094 0.000 0.983 200 S CB -0.387 62.759 63.200 -0.090 0.000 0.803 200 S HN 0.654 nan 8.310 nan 0.000 0.480 201 A N 0.265 123.021 122.820 -0.108 0.000 2.238 201 A HA 0.475 4.806 4.320 0.019 0.000 0.208 201 A C 1.633 179.170 177.584 -0.079 0.000 1.177 201 A CA 0.779 52.761 52.037 -0.091 0.000 0.804 201 A CB -0.810 18.126 19.000 -0.107 0.000 0.823 201 A HN 0.866 nan 8.150 nan 0.000 0.482 202 G N -0.759 107.992 108.800 -0.081 0.000 2.143 202 G HA2 -0.223 3.749 3.960 0.019 0.000 0.249 202 G HA3 -0.223 3.749 3.960 0.019 0.000 0.249 202 G C 0.093 174.952 174.900 -0.069 0.000 0.981 202 G CA 0.204 45.264 45.100 -0.066 0.000 0.665 202 G HN 0.508 nan 8.290 nan 0.000 0.528 203 I N 1.330 121.847 120.570 -0.089 0.000 2.347 203 I HA 0.190 4.371 4.170 0.019 0.000 0.294 203 I C 0.451 176.520 176.117 -0.081 0.000 1.090 203 I CA -0.406 60.843 61.300 -0.085 0.000 1.314 203 I CB 0.811 38.744 38.000 -0.112 0.000 1.423 203 I HN -0.088 nan 8.210 nan 0.000 0.503 204 D N 4.365 124.729 120.400 -0.059 0.000 2.350 204 D HA 0.011 4.662 4.640 0.019 0.000 0.213 204 D C 0.816 177.090 176.300 -0.043 0.000 1.031 204 D CA 0.397 54.366 54.000 -0.051 0.000 0.861 204 D CB 0.268 41.044 40.800 -0.040 0.000 0.926 204 D HN 0.384 nan 8.370 nan 0.000 0.520 205 V N -1.016 118.873 119.914 -0.042 0.000 3.083 205 V HA 0.229 4.360 4.120 0.019 0.000 0.306 205 V C 0.603 176.679 176.094 -0.030 0.000 1.077 205 V CA -0.932 61.349 62.300 -0.031 0.000 1.073 205 V CB 1.140 32.946 31.823 -0.027 0.000 1.081 205 V HN -0.189 nan 8.190 nan 0.000 0.474 206 E N 2.026 122.216 120.200 -0.017 0.000 2.384 206 E HA 0.235 4.596 4.350 0.019 0.000 0.266 206 E C -0.472 176.133 176.600 0.007 0.000 1.012 206 E CA -0.156 56.239 56.400 -0.008 0.000 0.901 206 E CB 0.899 30.597 29.700 -0.004 0.000 0.967 206 E HN 0.520 nan 8.360 nan 0.000 0.435 207 I N 4.693 125.280 120.570 0.029 0.000 2.313 207 I HA 0.236 4.417 4.170 0.019 0.000 0.286 207 I C 0.438 176.648 176.117 0.157 0.000 1.091 207 I CA -0.545 60.810 61.300 0.091 0.000 1.216 207 I CB -0.358 37.681 38.000 0.064 0.000 1.434 207 I HN 0.289 nan 8.210 nan 0.000 0.487 208 I N 8.592 129.209 120.570 0.078 0.000 2.379 208 I HA 0.159 4.340 4.170 0.019 0.000 0.290 208 I C -1.813 174.305 176.117 0.003 0.000 1.063 208 I CA -1.552 59.742 61.300 -0.010 0.000 1.351 208 I CB 0.794 38.777 38.000 -0.030 0.000 1.410 208 I HN 0.228 nan 8.210 nan 0.000 0.505 209 P HA 0.070 nan 4.420 nan 0.000 0.271 209 P C -0.063 177.168 177.300 -0.115 0.000 1.220 209 P CA -0.139 62.913 63.100 -0.081 0.000 0.768 209 P CB 0.840 32.308 31.700 -0.386 0.000 0.848 210 G N 4.641 113.430 108.800 -0.019 0.000 2.320 210 G HA2 0.446 4.417 3.960 0.019 0.000 0.300 210 G HA3 0.446 4.417 3.960 0.019 0.000 0.300 210 G C -0.276 174.471 174.900 -0.256 0.000 1.126 210 G CA -0.426 44.552 45.100 -0.204 0.000 0.896 210 G HN 0.391 nan 8.290 nan 0.000 0.436 211 I N 3.064 123.360 120.570 -0.457 0.000 2.354 211 I HA 0.240 4.421 4.170 0.019 0.000 0.292 211 I C -0.498 175.603 176.117 -0.026 0.000 0.989 211 I CA -1.027 60.079 61.300 -0.324 0.000 1.188 211 I CB 1.575 39.300 38.000 -0.459 0.000 1.342 211 I HN 0.252 nan 8.210 nan 0.000 0.457 212 L N 9.874 131.145 121.223 0.079 0.000 2.297 212 L HA 0.576 4.927 4.340 0.019 0.000 0.277 212 L C -2.501 174.493 176.870 0.206 0.000 1.040 212 L CA -1.635 53.294 54.840 0.148 0.000 0.867 212 L CB 0.927 42.902 42.059 -0.141 0.000 1.244 212 L HN 0.252 nan 8.230 nan 0.000 0.433 213 P HA 0.164 nan 4.420 nan 0.000 0.271 213 P C -1.056 176.355 177.300 0.184 0.000 1.220 213 P CA -0.099 63.136 63.100 0.225 0.000 0.768 213 P CB 1.052 32.873 31.700 0.202 0.000 0.848 214 V N 3.278 123.310 119.914 0.197 0.000 2.350 214 V HA 0.196 4.327 4.120 0.019 0.000 0.276 214 V C 1.107 177.278 176.094 0.129 0.000 1.028 214 V CA 0.339 62.695 62.300 0.093 0.000 0.860 214 V CB 1.027 32.820 31.823 -0.050 0.000 0.990 214 V HN 0.715 nan 8.190 nan 0.000 0.453 215 S N 2.578 118.321 115.700 0.073 0.000 2.575 215 S HA 0.179 4.660 4.470 0.019 0.000 0.230 215 S C 0.638 175.272 174.600 0.058 0.000 1.062 215 S CA -0.191 58.078 58.200 0.115 0.000 0.913 215 S CB 0.186 63.441 63.200 0.091 0.000 0.837 215 S HN 0.577 nan 8.310 nan 0.000 0.487 216 N N 0.691 119.369 118.700 -0.035 0.000 2.626 216 N HA 0.330 5.081 4.740 0.019 0.000 0.242 216 N C -0.296 175.093 175.510 -0.200 0.000 1.005 216 N CA -0.709 52.293 53.050 -0.080 0.000 0.905 216 N CB 0.698 39.133 38.487 -0.087 0.000 1.128 216 N HN 0.174 nan 8.380 nan 0.000 0.512 217 F N 3.781 123.476 119.950 -0.424 0.000 2.186 217 F HA 0.014 4.551 4.527 0.017 0.000 0.299 217 F C 1.714 177.293 175.800 -0.368 0.000 1.090 217 F CA 1.308 58.947 58.000 -0.601 0.000 1.307 217 F CB 0.352 38.891 39.000 -0.767 0.000 1.019 217 F HN 0.338 nan 8.300 nan 0.000 0.489 218 K N 0.440 120.669 120.400 -0.285 0.000 2.063 218 K HA -0.228 4.103 4.320 0.019 0.000 0.208 218 K C 2.197 178.530 176.600 -0.445 0.000 1.048 218 K CA 1.654 57.744 56.287 -0.328 0.000 0.928 218 K CB -0.700 31.704 32.500 -0.160 0.000 0.713 218 K HN 0.454 nan 8.250 nan 0.000 0.442 219 Q N -0.491 119.040 119.800 -0.449 0.000 2.079 219 Q HA -0.093 4.259 4.340 0.019 0.000 0.200 219 Q C 1.878 177.359 176.000 -0.864 0.000 0.974 219 Q CA 1.502 56.912 55.803 -0.655 0.000 0.840 219 Q CB -0.104 28.299 28.738 -0.559 0.000 0.898 219 Q HN 0.302 nan 8.270 nan 0.000 0.430 220 A N 1.306 123.766 122.820 -0.599 0.000 1.898 220 A HA -0.206 4.125 4.320 0.019 0.000 0.216 220 A C 2.032 179.400 177.584 -0.360 0.000 1.181 220 A CA 1.648 53.447 52.037 -0.396 0.000 0.620 220 A CB -0.537 18.242 19.000 -0.368 0.000 0.819 220 A HN 0.392 nan 8.150 nan 0.000 0.442 221 K N -0.144 119.858 120.400 -0.664 0.000 2.057 221 K HA -0.197 4.134 4.320 0.019 0.000 0.207 221 K C 2.344 178.792 176.600 -0.254 0.000 1.049 221 K CA 1.963 57.929 56.287 -0.535 0.000 0.931 221 K CB -0.308 31.734 32.500 -0.763 0.000 0.714 221 K HN 0.382 nan 8.250 nan 0.000 0.440 222 K N 0.741 120.955 120.400 -0.310 0.000 2.057 222 K HA -0.114 4.217 4.320 0.019 0.000 0.207 222 K C 1.887 178.479 176.600 -0.013 0.000 1.049 222 K CA 1.739 57.906 56.287 -0.200 0.000 0.931 222 K CB -1.207 31.110 32.500 -0.305 0.000 0.714 222 K HN 0.315 nan 8.250 nan 0.000 0.440 223 F N 0.743 120.665 119.950 -0.046 0.000 2.102 223 F HA -0.148 4.389 4.527 0.018 0.000 0.298 223 F C 3.076 179.010 175.800 0.224 0.000 1.105 223 F CA 0.638 58.681 58.000 0.071 0.000 1.239 223 F CB -0.059 38.952 39.000 0.018 0.000 0.991 223 F HN 0.323 nan 8.300 nan 0.000 0.474 224 A N 0.212 123.319 122.820 0.478 0.000 1.877 224 A HA -0.204 4.127 4.320 0.019 0.000 0.216 224 A C 1.739 179.399 177.584 0.126 0.000 1.186 224 A CA 2.019 54.266 52.037 0.351 0.000 0.620 224 A CB -0.800 18.420 19.000 0.367 0.000 0.822 224 A HN 0.257 nan 8.150 nan 0.000 0.443 225 D N -0.192 120.252 120.400 0.072 0.000 2.178 225 D HA -0.131 4.520 4.640 0.019 0.000 0.201 225 D C 1.847 178.155 176.300 0.013 0.000 0.980 225 D CA 1.297 55.309 54.000 0.021 0.000 0.842 225 D CB -0.351 40.442 40.800 -0.011 0.000 0.948 225 D HN 0.513 nan 8.370 nan 0.000 0.472 226 M N -0.256 119.368 119.600 0.040 0.000 2.558 226 M HA -0.004 4.487 4.480 0.019 0.000 0.255 226 M C 1.189 177.475 176.300 -0.023 0.000 1.113 226 M CA 0.922 56.233 55.300 0.019 0.000 1.097 226 M CB 0.134 32.768 32.600 0.057 0.000 1.426 226 M HN 0.003 nan 8.290 nan 0.000 0.488 227 T N -4.701 109.835 114.554 -0.029 0.000 3.091 227 T HA 0.275 4.636 4.350 0.019 0.000 0.277 227 T C 0.242 174.857 174.700 -0.141 0.000 0.996 227 T CA -0.387 61.645 62.100 -0.114 0.000 0.897 227 T CB -0.414 68.372 68.868 -0.137 0.000 1.109 227 T HN 0.487 nan 8.240 nan 0.000 0.534 228 N N 0.117 118.763 118.700 -0.090 0.000 2.741 228 N HA -0.125 4.626 4.740 0.019 0.000 0.250 228 N C -0.689 174.778 175.510 -0.071 0.000 1.115 228 N CA 0.048 53.053 53.050 -0.075 0.000 0.724 228 N CB -1.415 37.014 38.487 -0.096 0.000 1.090 228 N HN 0.337 nan 8.380 nan 0.000 0.558 229 V N 0.988 120.851 119.914 -0.085 0.000 2.432 229 V HA 0.484 4.615 4.120 0.019 0.000 0.271 229 V C 1.164 177.297 176.094 0.065 0.000 1.046 229 V CA -0.064 62.186 62.300 -0.084 0.000 0.945 229 V CB 1.033 32.669 31.823 -0.311 0.000 0.992 229 V HN 0.370 nan 8.190 nan 0.000 0.471 230 R N 5.277 125.832 120.500 0.090 0.000 2.438 230 R HA 0.602 4.953 4.340 0.019 0.000 0.287 230 R C -0.406 176.023 176.300 0.215 0.000 1.077 230 R CA -0.134 56.041 56.100 0.125 0.000 1.034 230 R CB 0.010 30.368 30.300 0.098 0.000 0.993 230 R HN 0.774 nan 8.270 nan 0.000 0.459 231 I N 4.922 125.585 120.570 0.156 0.000 2.330 231 I HA 0.251 4.433 4.170 0.019 0.000 0.286 231 I C -1.986 174.118 176.117 -0.021 0.000 1.025 231 I CA -1.982 59.384 61.300 0.110 0.000 1.197 231 I CB 1.913 39.964 38.000 0.085 0.000 1.358 231 I HN 0.560 nan 8.210 nan 0.000 0.467 232 P HA -0.009 nan 4.420 nan 0.000 0.267 232 P C 0.628 177.748 177.300 -0.300 0.000 1.201 232 P CA 0.029 62.981 63.100 -0.246 0.000 0.775 232 P CB 0.848 32.237 31.700 -0.518 0.000 0.854 233 A N 3.335 126.089 122.820 -0.109 0.000 1.933 233 A HA -0.153 4.178 4.320 0.019 0.000 0.218 233 A C 1.896 179.469 177.584 -0.020 0.000 1.175 233 A CA 1.446 53.466 52.037 -0.029 0.000 0.628 233 A CB -1.441 17.594 19.000 0.059 0.000 0.814 233 A HN 0.873 nan 8.150 nan 0.000 0.444 234 W N -1.136 120.192 121.300 0.048 0.000 2.392 234 W HA -0.108 4.563 4.660 0.017 0.000 0.279 234 W C 1.833 178.352 176.519 -0.000 0.000 1.225 234 W CA 1.183 58.540 57.345 0.019 0.000 1.233 234 W CB -0.807 28.669 29.460 0.028 0.000 1.122 234 W HN 0.364 nan 8.180 nan 0.000 0.561 235 M N 1.777 120.963 119.600 -0.690 0.000 2.193 235 M HA 0.004 4.495 4.480 0.019 0.000 0.265 235 M C 2.599 178.741 176.300 -0.264 0.000 1.071 235 M CA 2.213 57.157 55.300 -0.593 0.000 1.140 235 M CB -0.372 31.674 32.600 -0.923 0.000 1.369 235 M HN -0.016 nan 8.290 nan 0.000 0.423 236 A N -0.087 122.605 122.820 -0.214 0.000 1.902 236 A HA -0.256 4.075 4.320 0.019 0.000 0.217 236 A C 1.915 179.382 177.584 -0.195 0.000 1.181 236 A CA 2.039 53.971 52.037 -0.175 0.000 0.623 236 A CB -0.861 18.150 19.000 0.017 0.000 0.818 236 A HN 0.633 nan 8.150 nan 0.000 0.443 237 Q N -1.228 118.516 119.800 -0.093 0.000 2.124 237 Q HA -0.147 4.204 4.340 0.019 0.000 0.202 237 Q C 1.916 177.857 176.000 -0.099 0.000 0.977 237 Q CA 2.053 57.824 55.803 -0.053 0.000 0.850 237 Q CB -0.386 28.366 28.738 0.023 0.000 0.901 237 Q HN 0.520 nan 8.270 nan 0.000 0.429 238 M N -1.032 118.497 119.600 -0.119 0.000 2.279 238 M HA -0.010 4.481 4.480 0.019 0.000 0.264 238 M C 0.555 176.567 176.300 -0.479 0.000 1.062 238 M CA 1.500 56.658 55.300 -0.237 0.000 1.099 238 M CB -0.086 32.400 32.600 -0.190 0.000 1.394 238 M HN 0.278 nan 8.290 nan 0.000 0.426 239 F N -0.967 118.732 119.950 -0.418 0.000 2.695 239 F HA 0.208 4.745 4.527 0.017 0.000 0.303 239 F C 0.427 176.021 175.800 -0.342 0.000 1.091 239 F CA -0.657 57.053 58.000 -0.483 0.000 1.300 239 F CB -0.149 38.237 39.000 -1.024 0.000 1.071 239 F HN 0.027 nan 8.300 nan 0.000 0.578 240 D N -0.056 120.261 120.400 -0.138 0.000 2.458 240 D HA 0.320 4.971 4.640 0.019 0.000 0.243 240 D C 1.241 177.520 176.300 -0.034 0.000 1.146 240 D CA 1.558 55.520 54.000 -0.062 0.000 0.877 240 D CB 0.685 41.455 40.800 -0.051 0.000 1.176 240 D HN 0.381 nan 8.370 nan 0.000 0.461 241 G N 2.850 111.649 108.800 -0.002 0.000 2.179 241 G HA2 -0.251 3.720 3.960 0.019 0.000 0.260 241 G HA3 -0.251 3.720 3.960 0.019 0.000 0.260 241 G C 0.793 175.699 174.900 0.010 0.000 0.977 241 G CA 0.424 45.525 45.100 0.002 0.000 0.641 241 G HN 0.525 nan 8.290 nan 0.000 0.533 242 L N 0.350 121.590 121.223 0.029 0.000 2.818 242 L HA 0.264 4.615 4.340 0.019 0.000 0.243 242 L C 1.593 178.506 176.870 0.072 0.000 1.185 242 L CA -0.114 54.754 54.840 0.047 0.000 0.988 242 L CB 0.204 42.299 42.059 0.061 0.000 1.292 242 L HN -0.064 nan 8.230 nan 0.000 0.519 243 D N 1.048 121.487 120.400 0.064 0.000 2.158 243 D HA -0.188 4.463 4.640 0.019 0.000 0.197 243 D C 0.859 177.183 176.300 0.040 0.000 0.995 243 D CA 1.459 55.493 54.000 0.058 0.000 0.846 243 D CB 0.114 40.940 40.800 0.043 0.000 0.941 243 D HN 0.317 nan 8.370 nan 0.000 0.456 244 D N -0.006 120.412 120.400 0.031 0.000 2.559 244 D HA 0.037 4.689 4.640 0.019 0.000 0.234 244 D C -0.385 175.928 176.300 0.022 0.000 1.226 244 D CA -0.039 53.974 54.000 0.022 0.000 0.830 244 D CB 0.554 41.362 40.800 0.013 0.000 1.028 244 D HN 0.037 nan 8.370 nan 0.000 0.492 245 D N 0.562 120.981 120.400 0.031 0.000 2.400 245 D HA 0.293 4.944 4.640 0.019 0.000 0.272 245 D C 1.047 177.372 176.300 0.042 0.000 1.220 245 D CA -0.570 53.446 54.000 0.027 0.000 0.897 245 D CB 0.857 41.668 40.800 0.019 0.000 1.134 245 D HN -0.044 nan 8.370 nan 0.000 0.507 246 A N 2.462 125.305 122.820 0.038 0.000 1.933 246 A HA -0.177 4.154 4.320 0.019 0.000 0.218 246 A C 1.904 179.516 177.584 0.046 0.000 1.175 246 A CA 1.659 53.724 52.037 0.047 0.000 0.628 246 A CB -0.213 18.807 19.000 0.033 0.000 0.814 246 A HN 0.479 nan 8.150 nan 0.000 0.444 247 E N -0.060 120.157 120.200 0.028 0.000 2.051 247 E HA -0.137 4.224 4.350 0.019 0.000 0.192 247 E C 1.916 178.528 176.600 0.021 0.000 0.991 247 E CA 2.257 58.670 56.400 0.021 0.000 0.799 247 E CB -0.702 29.003 29.700 0.009 0.000 0.748 247 E HN 0.466 nan 8.360 nan 0.000 0.449 248 T N 0.491 115.054 114.554 0.015 0.000 2.821 248 T HA -0.036 4.325 4.350 0.019 0.000 0.267 248 T C 1.807 176.509 174.700 0.004 0.000 1.046 248 T CA 1.134 63.231 62.100 -0.005 0.000 1.139 248 T CB -0.193 68.662 68.868 -0.021 0.000 0.871 248 T HN 0.171 nan 8.240 nan 0.000 0.454 249 R N 0.997 121.536 120.500 0.066 0.000 2.091 249 R HA -0.066 4.285 4.340 0.019 0.000 0.238 249 R C 2.558 178.974 176.300 0.193 0.000 1.136 249 R CA 1.238 57.451 56.100 0.187 0.000 0.959 249 R CB -0.208 30.252 30.300 0.267 0.000 0.856 249 R HN 0.338 nan 8.270 nan 0.000 0.437 250 K N 1.098 121.569 120.400 0.119 0.000 2.057 250 K HA -0.105 4.226 4.320 0.019 0.000 0.206 250 K C 2.115 178.761 176.600 0.077 0.000 1.050 250 K CA 1.067 57.415 56.287 0.102 0.000 0.935 250 K CB 0.000 32.539 32.500 0.064 0.000 0.715 250 K HN 0.112 nan 8.250 nan 0.000 0.439 251 L N 0.491 121.737 121.223 0.038 0.000 2.056 251 L HA -0.158 4.193 4.340 0.019 0.000 0.207 251 L C 2.428 179.299 176.870 0.003 0.000 1.078 251 L CA 0.771 55.620 54.840 0.016 0.000 0.749 251 L CB -0.413 41.643 42.059 -0.005 0.000 0.901 251 L HN 0.025 nan 8.230 nan 0.000 0.433 252 V N 0.357 120.244 119.914 -0.045 0.000 2.343 252 V HA -0.203 3.928 4.120 0.019 0.000 0.247 252 V C 2.618 178.690 176.094 -0.037 0.000 1.051 252 V CA 2.069 64.286 62.300 -0.138 0.000 1.036 252 V CB -1.127 30.457 31.823 -0.397 0.000 0.654 252 V HN 0.568 nan 8.190 nan 0.000 0.451 253 G N -0.636 108.238 108.800 0.123 0.000 2.408 253 G HA2 -0.174 3.797 3.960 0.019 0.000 0.217 253 G HA3 -0.174 3.797 3.960 0.019 0.000 0.217 253 G C 1.757 176.782 174.900 0.209 0.000 1.150 253 G CA 0.961 46.251 45.100 0.318 0.000 0.776 253 G HN 0.601 nan 8.290 nan 0.000 0.542 254 A N 0.969 123.873 122.820 0.139 0.000 1.933 254 A HA -0.108 4.223 4.320 0.019 0.000 0.218 254 A C 2.147 179.794 177.584 0.103 0.000 1.175 254 A CA 1.809 53.913 52.037 0.112 0.000 0.628 254 A CB -0.648 18.396 19.000 0.075 0.000 0.814 254 A HN 0.498 nan 8.150 nan 0.000 0.444 255 N N 0.040 118.789 118.700 0.082 0.000 2.084 255 N HA -0.156 4.596 4.740 0.019 0.000 0.190 255 N C 1.823 177.398 175.510 0.110 0.000 1.030 255 N CA 1.714 54.804 53.050 0.067 0.000 0.849 255 N CB -0.213 38.291 38.487 0.029 0.000 1.012 255 N HN 0.525 nan 8.380 nan 0.000 0.423 256 I N 1.271 121.942 120.570 0.168 0.000 2.163 256 I HA -0.257 3.925 4.170 0.019 0.000 0.243 256 I C 2.610 178.884 176.117 0.262 0.000 1.085 256 I CA 1.296 62.760 61.300 0.273 0.000 1.347 256 I CB -0.406 37.822 38.000 0.379 0.000 1.044 256 I HN 0.213 nan 8.210 nan 0.000 0.408 257 A N 0.437 123.398 122.820 0.235 0.000 1.902 257 A HA -0.205 4.126 4.320 0.019 0.000 0.217 257 A C 2.336 180.008 177.584 0.146 0.000 1.181 257 A CA 1.564 53.727 52.037 0.210 0.000 0.623 257 A CB -0.563 18.565 19.000 0.213 0.000 0.818 257 A HN 0.340 nan 8.150 nan 0.000 0.443 258 M N -0.594 119.074 119.600 0.114 0.000 2.159 258 M HA -0.151 4.340 4.480 0.019 0.000 0.263 258 M C 1.485 177.824 176.300 0.066 0.000 1.063 258 M CA 1.584 56.925 55.300 0.068 0.000 1.110 258 M CB -0.474 32.159 32.600 0.054 0.000 1.374 258 M HN 0.283 nan 8.290 nan 0.000 0.411 259 D N 0.263 120.716 120.400 0.088 0.000 2.117 259 D HA -0.117 4.534 4.640 0.019 0.000 0.197 259 D C 1.967 178.337 176.300 0.116 0.000 0.987 259 D CA 1.339 55.388 54.000 0.082 0.000 0.829 259 D CB -0.176 40.665 40.800 0.069 0.000 0.961 259 D HN 0.348 nan 8.370 nan 0.000 0.460 260 M N 0.261 119.959 119.600 0.164 0.000 2.067 260 M HA -0.150 4.341 4.480 0.019 0.000 0.260 260 M C 2.408 178.809 176.300 0.169 0.000 1.069 260 M CA 1.224 56.644 55.300 0.200 0.000 1.117 260 M CB -0.317 32.416 32.600 0.223 0.000 1.334 260 M HN 0.025 nan 8.290 nan 0.000 0.407 261 V N -1.450 118.519 119.914 0.092 0.000 2.626 261 V HA -0.208 3.923 4.120 0.019 0.000 0.252 261 V C 2.137 178.264 176.094 0.054 0.000 1.067 261 V CA 1.887 64.192 62.300 0.009 0.000 1.081 261 V CB -1.096 30.529 31.823 -0.330 0.000 0.686 261 V HN 0.471 nan 8.190 nan 0.000 0.468 262 K N 0.594 121.025 120.400 0.052 0.000 2.026 262 K HA -0.107 4.224 4.320 0.019 0.000 0.208 262 K C 2.157 178.819 176.600 0.103 0.000 1.048 262 K CA 2.297 58.620 56.287 0.060 0.000 0.929 262 K CB -0.319 32.208 32.500 0.045 0.000 0.713 262 K HN 0.562 nan 8.250 nan 0.000 0.439 263 I N 1.343 121.986 120.570 0.121 0.000 2.179 263 I HA -0.302 3.879 4.170 0.019 0.000 0.242 263 I C 2.325 178.543 176.117 0.168 0.000 1.088 263 I CA 1.086 62.466 61.300 0.134 0.000 1.357 263 I CB -0.250 37.838 38.000 0.146 0.000 1.051 263 I HN 0.195 nan 8.210 nan 0.000 0.409 264 L N -0.153 121.201 121.223 0.218 0.000 2.042 264 L HA -0.241 4.110 4.340 0.019 0.000 0.210 264 L C 2.758 179.771 176.870 0.238 0.000 1.076 264 L CA 1.446 56.429 54.840 0.238 0.000 0.749 264 L CB -0.598 41.638 42.059 0.296 0.000 0.893 264 L HN 0.247 nan 8.230 nan 0.000 0.432 265 S N -0.064 115.816 115.700 0.300 0.000 2.368 265 S HA -0.171 4.310 4.470 0.019 0.000 0.225 265 S C 2.098 176.788 174.600 0.149 0.000 1.030 265 S CA 1.198 59.555 58.200 0.261 0.000 0.999 265 S CB -0.103 63.226 63.200 0.216 0.000 0.844 265 S HN 0.338 nan 8.310 nan 0.000 0.459 266 R N 0.468 121.042 120.500 0.123 0.000 2.189 266 R HA 0.065 4.417 4.340 0.019 0.000 0.223 266 R C 1.078 177.429 176.300 0.085 0.000 1.092 266 R CA 0.988 57.141 56.100 0.089 0.000 0.989 266 R CB -0.053 30.293 30.300 0.077 0.000 0.876 266 R HN 0.381 nan 8.270 nan 0.000 0.457 267 E N -0.390 119.873 120.200 0.105 0.000 2.419 267 E HA 0.106 4.467 4.350 0.019 0.000 0.190 267 E C 0.814 177.465 176.600 0.084 0.000 1.040 267 E CA 0.302 56.759 56.400 0.096 0.000 0.900 267 E CB 0.999 30.773 29.700 0.124 0.000 1.054 267 E HN 0.492 nan 8.360 nan 0.000 0.462 268 G N 0.568 109.413 108.800 0.076 0.000 2.175 268 G HA2 -0.280 3.691 3.960 0.019 0.000 0.244 268 G HA3 -0.280 3.691 3.960 0.019 0.000 0.244 268 G C 0.462 175.383 174.900 0.035 0.000 0.982 268 G CA 0.209 45.341 45.100 0.053 0.000 0.641 268 G HN 0.196 nan 8.290 nan 0.000 0.527 269 V N 1.552 121.483 119.914 0.029 0.000 2.508 269 V HA 0.383 4.514 4.120 0.019 0.000 0.281 269 V C 0.987 177.013 176.094 -0.114 0.000 1.041 269 V CA 0.362 62.596 62.300 -0.109 0.000 1.016 269 V CB 1.472 33.127 31.823 -0.280 0.000 0.984 269 V HN 0.217 nan 8.190 nan 0.000 0.478 270 K N 2.788 123.106 120.400 -0.137 0.000 2.438 270 K HA 0.351 4.682 4.320 0.019 0.000 0.205 270 K C -0.397 176.162 176.600 -0.068 0.000 1.033 270 K CA -0.032 56.239 56.287 -0.028 0.000 1.089 270 K CB 0.691 33.197 32.500 0.009 0.000 0.857 270 K HN 0.669 nan 8.250 nan 0.000 0.522 271 D N 0.152 120.362 120.400 -0.317 0.000 2.964 271 D HA 0.337 4.988 4.640 0.019 0.000 0.234 271 D C -0.981 174.962 176.300 -0.595 0.000 1.223 271 D CA -0.387 53.467 54.000 -0.244 0.000 0.889 271 D CB 1.617 42.337 40.800 -0.132 0.000 1.609 271 D HN -0.195 nan 8.370 nan 0.000 0.523 272 F N 0.620 120.475 119.950 -0.159 0.000 2.556 272 F HA 0.252 4.788 4.527 0.016 0.000 0.314 272 F C -0.081 175.456 175.800 -0.439 0.000 1.106 272 F CA -0.847 56.943 58.000 -0.350 0.000 0.911 272 F CB 1.932 40.657 39.000 -0.460 0.000 1.190 272 F HN 0.289 nan 8.300 nan 0.000 0.448 273 H N 2.653 121.430 119.070 -0.488 0.000 2.587 273 H HA 0.549 5.116 4.556 0.018 0.000 0.325 273 H C -1.596 173.295 175.328 -0.728 0.000 1.012 273 H CA -0.905 54.837 56.048 -0.511 0.000 1.213 273 H CB 0.643 30.180 29.762 -0.374 0.000 1.431 273 H HN 0.385 nan 8.280 nan 0.000 0.492 274 F N 4.738 124.272 119.950 -0.693 0.000 2.410 274 F HA 0.199 4.738 4.527 0.019 0.000 0.349 274 F C -0.523 174.968 175.800 -0.516 0.000 1.117 274 F CA -0.632 57.094 58.000 -0.458 0.000 1.104 274 F CB 0.616 39.560 39.000 -0.093 0.000 1.122 274 F HN 0.561 nan 8.300 nan 0.000 0.483 275 Y N 1.823 122.099 120.300 -0.040 0.000 2.636 275 Y HA 0.115 4.675 4.550 0.017 0.000 0.341 275 Y C 1.757 177.652 175.900 -0.008 0.000 1.169 275 Y CA -0.838 57.228 58.100 -0.057 0.000 1.498 275 Y CB -0.113 38.315 38.460 -0.054 0.000 1.362 275 Y HN 0.688 nan 8.280 nan 0.000 0.494 276 T N -1.796 112.784 114.554 0.044 0.000 2.995 276 T HA -0.090 4.271 4.350 0.019 0.000 0.269 276 T C 1.102 175.852 174.700 0.083 0.000 1.091 276 T CA 0.386 62.492 62.100 0.010 0.000 1.128 276 T CB -0.341 68.414 68.868 -0.188 0.000 0.891 276 T HN 0.674 nan 8.240 nan 0.000 0.492 277 L N 0.799 122.125 121.223 0.170 0.000 3.737 277 L HA -0.280 4.072 4.340 0.019 0.000 0.418 277 L C 0.257 177.262 176.870 0.224 0.000 1.216 277 L CA 0.407 55.470 54.840 0.371 0.000 0.915 277 L CB -2.497 39.744 42.059 0.303 0.000 1.834 277 L HN 0.433 nan 8.230 nan 0.000 0.943 278 N N -1.256 117.458 118.700 0.023 0.000 2.828 278 N HA -0.177 4.575 4.740 0.019 0.000 0.248 278 N C 0.327 175.825 175.510 -0.019 0.000 1.044 278 N CA 1.690 54.704 53.050 -0.060 0.000 0.851 278 N CB -0.537 37.663 38.487 -0.478 0.000 1.136 278 N HN 0.629 nan 8.380 nan 0.000 0.572 279 R N -0.392 120.118 120.500 0.016 0.000 2.589 279 R HA 0.719 5.070 4.340 0.019 0.000 0.293 279 R C 0.901 177.184 176.300 -0.029 0.000 0.963 279 R CA 0.166 56.262 56.100 -0.007 0.000 0.905 279 R CB 1.237 31.547 30.300 0.016 0.000 1.144 279 R HN 0.094 nan 8.270 nan 0.000 0.459 280 A N 1.804 124.587 122.820 -0.061 0.000 2.108 280 A HA 0.075 4.406 4.320 0.019 0.000 0.206 280 A C 2.031 179.570 177.584 -0.074 0.000 1.212 280 A CA 0.752 52.727 52.037 -0.103 0.000 0.843 280 A CB -0.227 18.692 19.000 -0.136 0.000 0.902 280 A HN 0.831 nan 8.150 nan 0.000 0.477 281 E N 0.512 120.674 120.200 -0.063 0.000 2.065 281 E HA -0.294 4.067 4.350 0.019 0.000 0.201 281 E C 1.932 178.538 176.600 0.010 0.000 1.016 281 E CA 2.118 58.494 56.400 -0.040 0.000 0.818 281 E CB -0.963 28.712 29.700 -0.042 0.000 0.749 281 E HN 0.694 nan 8.360 nan 0.000 0.453 282 M N 0.366 119.971 119.600 0.008 0.000 2.067 282 M HA -0.106 4.385 4.480 0.019 0.000 0.260 282 M C 2.767 179.053 176.300 -0.023 0.000 1.069 282 M CA 1.967 57.281 55.300 0.023 0.000 1.117 282 M CB -0.178 32.456 32.600 0.056 0.000 1.334 282 M HN 0.318 nan 8.290 nan 0.000 0.407 283 S N -0.428 115.221 115.700 -0.085 0.000 2.382 283 S HA -0.176 4.305 4.470 0.019 0.000 0.228 283 S C 1.725 176.147 174.600 -0.298 0.000 1.027 283 S CA 1.157 59.174 58.200 -0.305 0.000 0.991 283 S CB -0.525 62.485 63.200 -0.317 0.000 0.823 283 S HN 0.417 nan 8.310 nan 0.000 0.469 284 Y N 2.239 122.383 120.300 -0.260 0.000 2.145 284 Y HA -0.178 4.384 4.550 0.019 0.000 0.286 284 Y C 2.451 178.288 175.900 -0.104 0.000 1.145 284 Y CA 1.234 59.222 58.100 -0.186 0.000 1.148 284 Y CB -0.643 37.721 38.460 -0.159 0.000 0.981 284 Y HN 0.232 nan 8.280 nan 0.000 0.507 285 A N 0.141 123.018 122.820 0.095 0.000 1.898 285 A HA -0.156 4.176 4.320 0.019 0.000 0.216 285 A C 2.230 179.816 177.584 0.003 0.000 1.181 285 A CA 1.876 53.951 52.037 0.063 0.000 0.620 285 A CB -1.090 17.945 19.000 0.058 0.000 0.819 285 A HN 0.575 nan 8.150 nan 0.000 0.442 286 I N -0.712 119.821 120.570 -0.062 0.000 2.226 286 I HA -0.319 3.862 4.170 0.019 0.000 0.245 286 I C 2.493 178.529 176.117 -0.136 0.000 1.100 286 I CA 1.078 62.336 61.300 -0.071 0.000 1.374 286 I CB -0.503 37.472 38.000 -0.043 0.000 1.057 286 I HN 0.367 nan 8.210 nan 0.000 0.413 287 C N -0.127 119.021 119.300 -0.253 0.000 2.413 287 C HA -0.233 4.238 4.460 0.019 0.000 0.276 287 C C 2.823 177.706 174.990 -0.179 0.000 1.248 287 C CA 1.381 60.260 59.018 -0.232 0.000 1.742 287 C CB -1.357 26.224 27.740 -0.266 0.000 2.017 287 C HN 0.554 nan 8.230 nan 0.000 0.481 288 H N 1.378 120.293 119.070 -0.259 0.000 2.319 288 H HA -0.162 4.405 4.556 0.019 0.000 0.299 288 H C 2.333 177.595 175.328 -0.110 0.000 1.092 288 H CA 2.593 58.525 56.048 -0.193 0.000 1.302 288 H CB -0.241 29.427 29.762 -0.155 0.000 1.373 288 H HN 0.570 nan 8.280 nan 0.000 0.497 289 T N -1.717 112.808 114.554 -0.047 0.000 2.962 289 T HA -0.087 4.274 4.350 0.019 0.000 0.270 289 T C 1.875 176.507 174.700 -0.114 0.000 1.088 289 T CA 1.231 63.294 62.100 -0.062 0.000 1.127 289 T CB -0.341 68.526 68.868 -0.001 0.000 0.883 289 T HN 0.345 nan 8.240 nan 0.000 0.493 290 L N 0.490 121.631 121.223 -0.138 0.000 2.591 290 L HA 0.368 4.720 4.340 0.019 0.000 0.228 290 L C 2.027 178.830 176.870 -0.113 0.000 1.133 290 L CA 0.420 55.185 54.840 -0.126 0.000 0.880 290 L CB -0.390 41.568 42.059 -0.168 0.000 1.033 290 L HN 0.611 nan 8.230 nan 0.000 0.450 291 G N 0.047 108.741 108.800 -0.177 0.000 2.157 291 G HA2 -0.242 3.729 3.960 0.019 0.000 0.248 291 G HA3 -0.242 3.729 3.960 0.019 0.000 0.248 291 G C 0.192 175.009 174.900 -0.139 0.000 0.979 291 G CA -0.010 44.988 45.100 -0.169 0.000 0.650 291 G HN 0.102 nan 8.290 nan 0.000 0.529 292 V N 1.835 121.664 119.914 -0.141 0.000 2.322 292 V HA 0.587 4.718 4.120 0.019 0.000 0.258 292 V C 0.763 176.770 176.094 -0.146 0.000 1.074 292 V CA -0.030 62.209 62.300 -0.103 0.000 0.909 292 V CB 0.398 32.177 31.823 -0.074 0.000 1.090 292 V HN 0.457 nan 8.190 nan 0.000 0.486 293 R N 4.866 125.304 120.500 -0.103 0.000 2.867 293 R HA 0.647 4.998 4.340 0.019 0.000 0.268 293 R C -2.461 173.830 176.300 -0.014 0.000 1.014 293 R CA -1.676 54.376 56.100 -0.079 0.000 0.946 293 R CB 1.545 31.818 30.300 -0.045 0.000 1.208 293 R HN 0.418 nan 8.270 nan 0.000 0.477 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.139 63.100 0.064 0.000 0.800 294 P CB 0.000 31.769 31.700 0.114 0.000 0.726