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 2r5t_1_A DATA FIRST_RESID 82 DATA SEQUENCE QINLGPSSNP HAKPSDFHFL KVIGKGSFGK VLLARHKAEE VFYAVKVLQK DATA SEQUENCE KAILXXXXXX XXXXXXXVLL KNVKHPFLVG LHFSFQTADK LYFVLDYING DATA SEQUENCE GELFYHLQRE RCFLEPRARF YAAEIASALG YLHSLNIVYR DLKPENILLD DATA SEQUENCE SQGHIVLTDF GLCKENIEHN STTSTFCGTP EYLAPEVLHK QPYDRTVDWW DATA SEQUENCE CLGAVLYEML YGLPPFYSRN TAEMYDNILN KPLQLKPNIT NSARHLLEGL DATA SEQUENCE LQKDRTKRLG AKDDFMEIKS HVFFSLINWD DLINKKITPP FNPNVSG 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 82 Q HA 0.000 nan 4.340 nan 0.000 0.214 82 Q C 0.000 176.020 176.000 0.034 0.000 1.003 82 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 82 Q CB 0.000 nan 28.738 nan 0.000 1.108 83 I N 1.700 122.295 120.570 0.041 0.000 2.359 83 I HA 0.391 4.561 4.170 0.000 0.000 0.294 83 I C 0.395 176.545 176.117 0.055 0.000 0.987 83 I CA -1.242 60.087 61.300 0.047 0.000 1.225 83 I CB 1.322 39.355 38.000 0.055 0.000 1.366 83 I HN 0.923 nan 8.210 nan 0.000 0.466 84 N N 5.432 124.163 118.700 0.052 0.000 2.416 84 N HA 0.157 4.897 4.740 0.000 0.000 0.265 84 N C 0.647 176.204 175.510 0.078 0.000 1.195 84 N CA -0.047 53.037 53.050 0.057 0.000 0.943 84 N CB 0.544 39.057 38.487 0.043 0.000 1.115 84 N HN 0.543 nan 8.380 nan 0.000 0.481 85 L N 2.676 123.958 121.223 0.098 0.000 2.607 85 L HA 0.362 4.702 4.340 0.000 0.000 0.228 85 L C 1.330 178.283 176.870 0.138 0.000 1.123 85 L CA 0.033 54.959 54.840 0.144 0.000 0.890 85 L CB -0.822 41.336 42.059 0.165 0.000 1.103 85 L HN 0.808 nan 8.230 nan 0.000 0.468 86 G N 0.898 109.758 108.800 0.101 0.000 2.632 86 G HA2 -0.229 3.731 3.960 0.000 0.000 0.224 86 G HA3 -0.229 3.731 3.960 0.000 0.000 0.224 86 G C -2.116 172.843 174.900 0.098 0.000 1.341 86 G CA -0.298 44.855 45.100 0.088 0.000 0.880 86 G HN 0.059 nan 8.290 nan 0.000 0.566 87 P HA 0.012 nan 4.420 nan 0.000 0.225 87 P C 1.995 179.365 177.300 0.116 0.000 1.148 87 P CA 2.197 65.350 63.100 0.089 0.000 0.779 87 P CB -0.147 31.599 31.700 0.075 0.000 0.780 88 S N -2.175 113.613 115.700 0.147 0.000 2.522 88 S HA 0.011 4.481 4.470 0.000 0.000 0.227 88 S C 1.193 175.933 174.600 0.234 0.000 0.986 88 S CA -0.122 58.196 58.200 0.196 0.000 0.929 88 S CB -1.026 62.306 63.200 0.220 0.000 0.769 88 S HN 0.067 nan 8.310 nan 0.000 0.529 89 S N 2.862 118.676 115.700 0.190 0.000 2.546 89 S HA 0.131 4.601 4.470 0.000 0.000 0.290 89 S C -0.246 174.465 174.600 0.185 0.000 1.290 89 S CA -0.434 57.879 58.200 0.189 0.000 1.069 89 S CB -0.250 63.029 63.200 0.131 0.000 0.846 89 S HN 0.561 nan 8.310 nan 0.000 0.495 90 N N 5.359 124.202 118.700 0.239 0.000 2.569 90 N HA 0.361 5.101 4.740 0.000 0.000 0.254 90 N C -1.980 173.578 175.510 0.080 0.000 1.004 90 N CA -2.131 51.014 53.050 0.158 0.000 0.904 90 N CB 1.775 40.349 38.487 0.145 0.000 1.165 90 N HN 0.373 nan 8.380 nan 0.000 0.513 91 P HA -0.007 nan 4.420 nan 0.000 0.239 91 P C 0.258 177.349 177.300 -0.348 0.000 1.184 91 P CA 0.878 63.845 63.100 -0.221 0.000 0.760 91 P CB 0.260 31.752 31.700 -0.346 0.000 0.884 92 H N -1.129 117.905 119.070 -0.060 0.000 2.750 92 H HA 0.363 4.919 4.556 0.000 0.000 0.263 92 H C 0.865 176.079 175.328 -0.189 0.000 0.964 92 H CA -0.135 55.846 56.048 -0.113 0.000 1.205 92 H CB 0.473 30.157 29.762 -0.130 0.000 1.454 92 H HN 0.077 nan 8.280 nan 0.000 0.503 93 A N 1.764 124.487 122.820 -0.163 0.000 2.354 93 A HA 0.551 4.871 4.320 0.000 0.000 0.269 93 A C 0.570 177.774 177.584 -0.634 0.000 1.109 93 A CA -0.011 51.738 52.037 -0.480 0.000 0.800 93 A CB 0.139 18.752 19.000 -0.646 0.000 1.045 93 A HN 0.445 nan 8.150 nan 0.000 0.489 94 K N 2.675 122.711 120.400 -0.607 0.000 2.435 94 K HA 0.714 5.034 4.320 0.000 0.000 0.251 94 K C -2.743 173.708 176.600 -0.249 0.000 0.954 94 K CA -1.552 54.534 56.287 -0.335 0.000 0.820 94 K CB 0.708 33.105 32.500 -0.171 0.000 1.292 94 K HN 0.395 nan 8.250 nan 0.000 0.436 95 P HA -0.209 nan 4.420 nan 0.000 0.217 95 P C 1.558 178.910 177.300 0.086 0.000 1.148 95 P CA 2.018 65.197 63.100 0.131 0.000 0.828 95 P CB 0.330 32.111 31.700 0.135 0.000 0.783 96 S N -0.748 114.931 115.700 -0.035 0.000 2.493 96 S HA -0.186 4.284 4.470 0.000 0.000 0.243 96 S C 1.498 175.921 174.600 -0.295 0.000 0.991 96 S CA 1.388 59.511 58.200 -0.127 0.000 0.957 96 S CB -1.146 61.987 63.200 -0.111 0.000 0.756 96 S HN 0.068 nan 8.310 nan 0.000 0.521 97 D N 0.028 120.189 120.400 -0.400 0.000 2.312 97 D HA 0.133 4.773 4.640 0.000 0.000 0.211 97 D C -0.208 175.477 176.300 -1.025 0.000 0.964 97 D CA 0.626 54.168 54.000 -0.764 0.000 0.877 97 D CB -0.034 40.210 40.800 -0.927 0.000 0.924 97 D HN 0.461 nan 8.370 nan 0.000 0.515 98 F N -0.186 119.454 119.950 -0.516 0.000 2.522 98 F HA 0.265 4.792 4.527 0.000 0.000 0.324 98 F C 0.719 176.115 175.800 -0.673 0.000 1.077 98 F CA -0.987 56.658 58.000 -0.592 0.000 0.944 98 F CB 1.450 40.000 39.000 -0.750 0.000 1.175 98 F HN -0.181 nan 8.300 nan 0.000 0.468 99 H N 3.478 122.438 119.070 -0.183 0.000 2.741 99 H HA 0.228 4.784 4.556 0.000 0.000 0.282 99 H C -0.801 174.472 175.328 -0.091 0.000 1.122 99 H CA -0.532 55.447 56.048 -0.116 0.000 1.293 99 H CB 0.248 29.989 29.762 -0.035 0.000 1.415 99 H HN 0.411 nan 8.280 nan 0.000 0.472 100 F N 3.631 123.730 119.950 0.249 0.000 2.472 100 F HA -0.025 4.502 4.527 0.000 0.000 0.364 100 F C 1.110 176.997 175.800 0.144 0.000 1.090 100 F CA -0.390 57.714 58.000 0.173 0.000 1.188 100 F CB 0.750 39.831 39.000 0.135 0.000 1.105 100 F HN 0.401 nan 8.300 nan 0.000 0.536 101 L N 2.830 124.219 121.223 0.277 0.000 2.347 101 L HA 0.198 4.538 4.340 0.000 0.000 0.196 101 L C 0.248 177.187 176.870 0.114 0.000 1.072 101 L CA 0.646 55.585 54.840 0.166 0.000 0.817 101 L CB -0.196 41.939 42.059 0.127 0.000 1.029 101 L HN 0.533 nan 8.230 nan 0.000 0.478 102 K N -1.649 118.805 120.400 0.090 0.000 2.555 102 K HA 0.541 4.861 4.320 0.000 0.000 0.279 102 K C -1.348 175.279 176.600 0.045 0.000 0.986 102 K CA -0.852 55.466 56.287 0.051 0.000 0.880 102 K CB 2.075 34.586 32.500 0.018 0.000 1.474 102 K HN -0.308 nan 8.250 nan 0.000 0.433 103 V N 3.319 123.251 119.914 0.030 0.000 2.408 103 V HA 0.116 4.236 4.120 0.000 0.000 0.267 103 V C 1.424 177.536 176.094 0.030 0.000 1.047 103 V CA -0.291 62.023 62.300 0.023 0.000 0.937 103 V CB 0.410 32.239 31.823 0.010 0.000 0.999 103 V HN 0.738 nan 8.190 nan 0.000 0.472 104 I N 3.423 124.019 120.570 0.043 0.000 2.233 104 I HA 0.135 4.305 4.170 0.000 0.000 0.243 104 I C 1.246 177.400 176.117 0.062 0.000 1.093 104 I CA 1.525 62.866 61.300 0.069 0.000 1.380 104 I CB 0.038 38.109 38.000 0.118 0.000 1.067 104 I HN 0.761 nan 8.210 nan 0.000 0.413 105 G N -0.020 108.813 108.800 0.055 0.000 2.601 105 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 105 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 105 G C -1.500 173.422 174.900 0.036 0.000 1.456 105 G CA -0.681 44.447 45.100 0.047 0.000 0.804 105 G HN -0.157 nan 8.290 nan 0.000 0.499 106 K N -0.138 120.277 120.400 0.025 0.000 2.206 106 K HA 0.639 4.959 4.320 0.000 0.000 0.264 106 K C -0.039 176.569 176.600 0.014 0.000 0.967 106 K CA -0.522 55.772 56.287 0.012 0.000 0.844 106 K CB 2.115 34.615 32.500 -0.001 0.000 1.099 106 K HN 0.673 nan 8.250 nan 0.000 0.441 107 G N 0.186 108.993 108.800 0.012 0.000 2.519 107 G HA2 0.173 4.133 3.960 0.000 0.000 0.307 107 G HA3 0.173 4.133 3.960 0.000 0.000 0.307 107 G C 0.448 175.310 174.900 -0.063 0.000 1.266 107 G CA -0.597 44.508 45.100 0.009 0.000 0.970 107 G HN 0.533 nan 8.290 nan 0.000 0.481 108 S N 0.017 115.622 115.700 -0.158 0.000 2.420 108 S HA -0.121 4.349 4.470 0.000 0.000 0.237 108 S C 0.981 175.171 174.600 -0.684 0.000 1.023 108 S CA 1.456 59.381 58.200 -0.459 0.000 0.991 108 S CB -0.248 62.504 63.200 -0.747 0.000 0.792 108 S HN 0.484 nan 8.310 nan 0.000 0.488 109 F N 0.808 120.684 119.950 -0.124 0.000 2.698 109 F HA 0.509 5.036 4.527 0.000 0.000 0.304 109 F C 1.017 176.784 175.800 -0.055 0.000 1.108 109 F CA -0.026 57.902 58.000 -0.120 0.000 1.263 109 F CB 0.732 39.611 39.000 -0.201 0.000 1.013 109 F HN 0.203 nan 8.300 nan 0.000 0.532 110 G N 1.139 109.976 108.800 0.062 0.000 2.379 110 G HA2 0.053 4.013 3.960 0.000 0.000 0.609 110 G HA3 0.053 4.013 3.960 0.000 0.000 0.609 110 G C -1.096 173.823 174.900 0.031 0.000 1.484 110 G CA -1.504 43.620 45.100 0.041 0.000 0.921 110 G HN 0.153 nan 8.290 nan 0.000 0.658 111 K N 0.150 120.544 120.400 -0.010 0.000 2.436 111 K HA 0.504 4.824 4.320 0.000 0.000 0.275 111 K C -0.196 176.407 176.600 0.005 0.000 0.999 111 K CA -0.492 55.788 56.287 -0.013 0.000 0.980 111 K CB 1.584 34.055 32.500 -0.049 0.000 0.919 111 K HN 0.391 nan 8.250 nan 0.000 0.484 112 V N 4.739 124.672 119.914 0.032 0.000 2.370 112 V HA 0.309 4.429 4.120 0.000 0.000 0.283 112 V C -0.114 176.008 176.094 0.046 0.000 1.023 112 V CA -0.846 61.487 62.300 0.055 0.000 0.857 112 V CB 0.814 32.695 31.823 0.097 0.000 0.985 112 V HN 0.618 nan 8.190 nan 0.000 0.443 113 L N 4.890 126.142 121.223 0.049 0.000 2.334 113 L HA 0.612 4.952 4.340 0.000 0.000 0.273 113 L C -0.514 176.414 176.870 0.098 0.000 1.013 113 L CA -0.938 53.944 54.840 0.071 0.000 0.816 113 L CB 1.838 43.937 42.059 0.066 0.000 1.278 113 L HN 0.441 nan 8.230 nan 0.000 0.431 114 L N 2.598 123.851 121.223 0.051 0.000 2.313 114 L HA 0.693 5.033 4.340 0.000 0.000 0.282 114 L C -0.128 176.821 176.870 0.132 0.000 1.092 114 L CA 0.332 55.145 54.840 -0.045 0.000 0.831 114 L CB 0.648 42.562 42.059 -0.243 0.000 1.159 114 L HN 0.736 nan 8.230 nan 0.000 0.442 115 A N 5.934 128.855 122.820 0.168 0.000 2.435 115 A HA 0.764 5.084 4.320 0.000 0.000 0.304 115 A C -0.853 176.905 177.584 0.291 0.000 1.064 115 A CA -0.838 51.323 52.037 0.207 0.000 0.727 115 A CB 1.181 20.208 19.000 0.045 0.000 1.284 115 A HN 0.746 nan 8.150 nan 0.000 0.415 116 R N 0.960 121.612 120.500 0.253 0.000 2.393 116 R HA 0.401 4.741 4.340 0.000 0.000 0.310 116 R C -1.007 175.424 176.300 0.218 0.000 0.968 116 R CA -0.546 55.613 56.100 0.098 0.000 0.867 116 R CB 0.685 30.927 30.300 -0.098 0.000 1.124 116 R HN 0.934 nan 8.270 nan 0.000 0.450 117 H N 3.486 122.639 119.070 0.137 0.000 2.955 117 H HA 0.052 4.608 4.556 0.000 0.000 0.290 117 H C 0.642 175.891 175.328 -0.133 0.000 1.047 117 H CA 0.646 56.676 56.048 -0.030 0.000 1.484 117 H CB 0.932 30.745 29.762 0.085 0.000 1.501 117 H HN 0.601 nan 8.280 nan 0.000 0.521 118 K N 3.379 123.511 120.400 -0.447 0.000 2.034 118 K HA -0.250 4.070 4.320 0.000 0.000 0.214 118 K C 1.979 178.483 176.600 -0.159 0.000 1.051 118 K CA 1.750 57.881 56.287 -0.261 0.000 0.931 118 K CB -0.092 32.170 32.500 -0.395 0.000 0.715 118 K HN 0.690 nan 8.250 nan 0.000 0.446 119 A N 0.984 123.693 122.820 -0.186 0.000 1.874 119 A HA -0.157 4.163 4.320 0.000 0.000 0.214 119 A C 2.001 179.622 177.584 0.061 0.000 1.189 119 A CA 1.315 53.334 52.037 -0.029 0.000 0.615 119 A CB -0.341 18.648 19.000 -0.018 0.000 0.830 119 A HN 0.338 nan 8.150 nan 0.000 0.443 120 E N -1.377 118.956 120.200 0.222 0.000 2.274 120 E HA 0.077 4.427 4.350 0.000 0.000 0.194 120 E C 0.770 177.366 176.600 -0.005 0.000 0.996 120 E CA 1.206 57.654 56.400 0.080 0.000 0.840 120 E CB -0.039 29.673 29.700 0.019 0.000 0.772 120 E HN 0.665 nan 8.360 nan 0.000 0.491 121 E N -1.036 119.143 120.200 -0.035 0.000 2.957 121 E HA -0.168 4.182 4.350 0.000 0.000 0.287 121 E C -0.196 176.239 176.600 -0.276 0.000 0.976 121 E CA 0.808 57.119 56.400 -0.148 0.000 0.907 121 E CB -2.866 26.773 29.700 -0.101 0.000 1.456 121 E HN 0.383 nan 8.360 nan 0.000 0.421 122 V N -3.517 116.226 119.914 -0.286 0.000 2.864 122 V HA 0.960 5.080 4.120 0.000 0.000 0.314 122 V C 0.158 175.912 176.094 -0.567 0.000 1.073 122 V CA -1.502 60.550 62.300 -0.414 0.000 0.956 122 V CB 1.854 33.478 31.823 -0.331 0.000 1.023 122 V HN 0.582 nan 8.190 nan 0.000 0.435 123 F N 2.400 122.189 119.950 -0.269 0.000 2.394 123 F HA 0.746 5.273 4.527 0.000 0.000 0.340 123 F C -0.122 175.444 175.800 -0.391 0.000 1.105 123 F CA -0.193 57.679 58.000 -0.213 0.000 1.124 123 F CB 0.985 39.927 39.000 -0.095 0.000 1.145 123 F HN 0.493 nan 8.300 nan 0.000 0.505 124 Y N 0.435 120.871 120.300 0.228 0.000 2.570 124 Y HA 0.683 5.233 4.550 0.000 0.000 0.345 124 Y C -0.160 175.791 175.900 0.086 0.000 1.014 124 Y CA -1.689 56.489 58.100 0.131 0.000 1.063 124 Y CB 1.705 40.181 38.460 0.027 0.000 1.272 124 Y HN 0.618 nan 8.280 nan 0.000 0.477 125 A N 1.533 124.537 122.820 0.307 0.000 2.289 125 A HA 0.648 4.968 4.320 0.000 0.000 0.298 125 A C -1.168 176.470 177.584 0.091 0.000 1.208 125 A CA -0.500 51.655 52.037 0.195 0.000 0.845 125 A CB 0.040 19.195 19.000 0.260 0.000 1.125 125 A HN 0.481 nan 8.150 nan 0.000 0.517 126 V N 3.737 123.687 119.914 0.060 0.000 2.357 126 V HA 0.296 4.416 4.120 0.000 0.000 0.284 126 V C 0.271 176.382 176.094 0.027 0.000 1.018 126 V CA -0.670 61.628 62.300 -0.002 0.000 0.841 126 V CB 1.328 33.158 31.823 0.012 0.000 0.991 126 V HN 0.928 nan 8.190 nan 0.000 0.437 127 K N 3.883 124.304 120.400 0.035 0.000 2.234 127 K HA 0.614 4.934 4.320 0.000 0.000 0.282 127 K C -1.097 175.530 176.600 0.046 0.000 1.039 127 K CA -0.344 56.007 56.287 0.107 0.000 0.928 127 K CB 1.297 33.949 32.500 0.252 0.000 1.039 127 K HN 0.519 nan 8.250 nan 0.000 0.470 128 V N 6.056 125.923 119.914 -0.078 0.000 2.409 128 V HA 0.382 4.502 4.120 0.000 0.000 0.291 128 V C -0.918 175.072 176.094 -0.174 0.000 1.020 128 V CA -1.022 61.080 62.300 -0.330 0.000 0.848 128 V CB 1.149 32.688 31.823 -0.472 0.000 0.990 128 V HN 0.636 nan 8.190 nan 0.000 0.430 129 L N 4.653 125.778 121.223 -0.162 0.000 2.385 129 L HA 0.584 4.924 4.340 0.000 0.000 0.273 129 L C -0.160 176.657 176.870 -0.089 0.000 0.990 129 L CA -0.080 54.743 54.840 -0.029 0.000 0.821 129 L CB 2.129 44.286 42.059 0.164 0.000 1.279 129 L HN 0.696 nan 8.230 nan 0.000 0.412 130 Q N 3.287 123.055 119.800 -0.054 0.000 2.314 130 Q HA 0.259 4.599 4.340 0.000 0.000 0.258 130 Q C 0.967 176.963 176.000 -0.006 0.000 0.954 130 Q CA 0.453 56.230 55.803 -0.044 0.000 0.890 130 Q CB 1.216 29.934 28.738 -0.032 0.000 1.210 130 Q HN 0.816 nan 8.270 nan 0.000 0.410 131 K N 2.179 122.576 120.400 -0.005 0.000 2.211 131 K HA -0.139 4.181 4.320 0.000 0.000 0.203 131 K C 2.129 178.742 176.600 0.021 0.000 1.050 131 K CA 1.820 58.116 56.287 0.015 0.000 0.945 131 K CB -1.039 31.471 32.500 0.016 0.000 0.732 131 K HN 0.653 nan 8.250 nan 0.000 0.451 132 K N 0.479 120.888 120.400 0.013 0.000 2.280 132 K HA 0.313 4.633 4.320 0.000 0.000 0.202 132 K C 2.420 179.031 176.600 0.019 0.000 1.047 132 K CA 1.537 57.832 56.287 0.014 0.000 0.942 132 K CB -0.956 31.548 32.500 0.007 0.000 0.739 132 K HN 0.760 nan 8.250 nan 0.000 0.457 133 A N 0.256 123.092 122.820 0.026 0.000 2.206 133 A HA 0.326 4.646 4.320 0.000 0.000 0.211 133 A C 0.902 178.522 177.584 0.060 0.000 1.158 133 A CA 0.090 52.151 52.037 0.040 0.000 0.761 133 A CB -0.248 18.780 19.000 0.046 0.000 0.801 133 A HN 0.520 nan 8.150 nan 0.000 0.473 134 I N 1.716 122.318 120.570 0.052 0.000 2.342 134 I HA 0.364 4.534 4.170 0.000 0.000 0.291 134 I C 0.121 176.263 176.117 0.040 0.000 1.010 134 I CA -0.533 60.800 61.300 0.054 0.000 1.308 134 I CB 1.065 39.095 38.000 0.050 0.000 1.400 134 I HN 0.348 nan 8.210 nan 0.000 0.488 150 L N 3.297 124.521 121.223 0.001 0.000 2.418 150 L HA 0.563 4.903 4.340 0.000 0.000 0.218 150 L C 0.246 177.080 176.870 -0.059 0.000 1.125 150 L CA 1.175 56.004 54.840 -0.019 0.000 0.835 150 L CB 0.421 42.499 42.059 0.031 0.000 0.953 150 L HN 0.819 nan 8.230 nan 0.000 0.454 151 L N 0.100 121.310 121.223 -0.023 0.000 2.438 151 L HA 0.413 4.753 4.340 0.000 0.000 0.270 151 L C -0.826 176.027 176.870 -0.027 0.000 0.972 151 L CA -0.428 54.386 54.840 -0.044 0.000 0.831 151 L CB 1.439 43.545 42.059 0.078 0.000 1.273 151 L HN 0.005 nan 8.230 nan 0.000 0.405 152 K N 4.660 125.017 120.400 -0.071 0.000 2.687 152 K HA 0.312 4.633 4.320 0.000 0.000 0.197 152 K C -0.836 175.746 176.600 -0.030 0.000 1.049 152 K CA -0.338 55.926 56.287 -0.040 0.000 1.030 152 K CB 0.451 32.914 32.500 -0.061 0.000 1.261 152 K HN 0.785 nan 8.250 nan 0.000 0.565 153 N N 2.615 121.333 118.700 0.030 0.000 2.513 153 N HA 0.097 4.837 4.740 0.000 0.000 0.268 153 N C -1.049 174.503 175.510 0.070 0.000 1.180 153 N CA 0.027 53.119 53.050 0.070 0.000 0.948 153 N CB 0.995 39.563 38.487 0.135 0.000 1.083 153 N HN 0.098 nan 8.380 nan 0.000 0.455 154 V N 3.653 123.620 119.914 0.088 0.000 2.487 154 V HA 0.265 4.385 4.120 0.000 0.000 0.298 154 V C -0.241 175.948 176.094 0.159 0.000 1.028 154 V CA -0.865 61.510 62.300 0.126 0.000 0.860 154 V CB 1.634 33.532 31.823 0.125 0.000 0.991 154 V HN 0.616 nan 8.190 nan 0.000 0.427 155 K N 3.484 123.976 120.400 0.153 0.000 2.276 155 K HA 0.606 4.926 4.320 0.000 0.000 0.283 155 K C -0.722 175.945 176.600 0.111 0.000 1.044 155 K CA -0.312 56.035 56.287 0.100 0.000 0.944 155 K CB 0.671 33.194 32.500 0.039 0.000 1.012 155 K HN 0.810 nan 8.250 nan 0.000 0.472 156 H N 1.841 120.866 119.070 -0.074 0.000 3.094 156 H HA 0.157 4.713 4.556 0.000 0.000 0.346 156 H C -2.348 172.830 175.328 -0.250 0.000 1.238 156 H CA -1.411 54.508 56.048 -0.216 0.000 1.209 156 H CB 1.848 31.531 29.762 -0.133 0.000 1.911 156 H HN 0.282 nan 8.280 nan 0.000 0.540 157 P HA -0.163 nan 4.420 nan 0.000 0.217 157 P C 0.044 176.989 177.300 -0.591 0.000 1.151 157 P CA 1.494 64.098 63.100 -0.826 0.000 0.849 157 P CB 0.103 30.979 31.700 -1.373 0.000 0.787 158 F N -2.356 117.708 119.950 0.190 0.000 2.668 158 F HA 0.280 4.808 4.527 0.000 0.000 0.301 158 F C 0.698 176.616 175.800 0.197 0.000 1.106 158 F CA -0.478 57.640 58.000 0.197 0.000 1.289 158 F CB -0.506 38.608 39.000 0.190 0.000 1.006 158 F HN -0.228 nan 8.300 nan 0.000 0.535 159 L N 0.461 121.861 121.223 0.295 0.000 2.329 159 L HA 0.453 4.793 4.340 0.000 0.000 0.279 159 L C 0.139 177.125 176.870 0.193 0.000 1.014 159 L CA -1.136 53.852 54.840 0.247 0.000 0.814 159 L CB 2.068 44.268 42.059 0.234 0.000 1.257 159 L HN -0.239 nan 8.230 nan 0.000 0.424 160 V N 2.839 122.876 119.914 0.205 0.000 2.720 160 V HA 0.125 4.245 4.120 0.000 0.000 0.307 160 V C 0.860 177.034 176.094 0.133 0.000 1.071 160 V CA 0.133 62.538 62.300 0.174 0.000 1.199 160 V CB 1.013 32.949 31.823 0.189 0.000 0.900 160 V HN 0.867 nan 8.190 nan 0.000 0.494 161 G N 6.095 114.952 108.800 0.095 0.000 2.380 161 G HA2 0.440 4.400 3.960 0.000 0.000 0.262 161 G HA3 0.440 4.400 3.960 0.000 0.000 0.262 161 G C -0.783 174.118 174.900 0.003 0.000 1.243 161 G CA -0.502 44.607 45.100 0.015 0.000 0.865 161 G HN 0.943 nan 8.290 nan 0.000 0.513 162 L N 2.536 123.742 121.223 -0.027 0.000 2.272 162 L HA 0.424 4.764 4.340 0.000 0.000 0.289 162 L C 0.957 177.811 176.870 -0.028 0.000 1.032 162 L CA -0.532 54.291 54.840 -0.027 0.000 0.810 162 L CB 0.744 42.819 42.059 0.027 0.000 1.205 162 L HN 0.699 nan 8.230 nan 0.000 0.422 163 H N 5.272 124.343 119.070 0.001 0.000 2.370 163 H HA 0.195 4.751 4.556 0.000 0.000 0.304 163 H C -0.398 175.104 175.328 0.289 0.000 1.055 163 H CA 1.632 57.749 56.048 0.116 0.000 1.373 163 H CB 0.382 30.180 29.762 0.060 0.000 1.423 163 H HN 0.623 nan 8.280 nan 0.000 0.533 164 F N -0.935 119.115 119.950 0.167 0.000 2.858 164 F HA 0.472 5.000 4.527 0.000 0.000 0.319 164 F C -1.215 174.707 175.800 0.202 0.000 1.166 164 F CA -1.286 56.816 58.000 0.170 0.000 0.899 164 F CB 1.388 40.486 39.000 0.162 0.000 1.332 164 F HN -0.111 nan 8.300 nan 0.000 0.461 165 S N 0.847 116.762 115.700 0.358 0.000 2.570 165 S HA 0.929 5.399 4.470 0.000 0.000 0.286 165 S C -1.304 173.500 174.600 0.339 0.000 1.099 165 S CA -0.600 57.693 58.200 0.155 0.000 0.913 165 S CB 2.264 65.551 63.200 0.146 0.000 1.085 165 S HN 1.472 nan 8.310 nan 0.000 0.480 166 F N -1.011 118.956 119.950 0.028 0.000 2.745 166 F HA 0.825 5.352 4.527 0.000 0.000 0.316 166 F C -1.335 174.498 175.800 0.055 0.000 1.155 166 F CA -1.094 56.955 58.000 0.082 0.000 0.937 166 F CB 1.276 40.373 39.000 0.163 0.000 1.361 166 F HN 0.818 nan 8.300 nan 0.000 0.472 167 Q N 0.399 120.357 119.800 0.263 0.000 2.379 167 Q HA 0.683 5.023 4.340 0.000 0.000 0.278 167 Q C -1.374 174.771 176.000 0.243 0.000 1.068 167 Q CA -0.881 55.023 55.803 0.168 0.000 0.816 167 Q CB 2.622 31.401 28.738 0.067 0.000 1.387 167 Q HN 0.917 nan 8.270 nan 0.000 0.413 168 T N -1.930 112.769 114.554 0.243 0.000 2.876 168 T HA 0.642 4.992 4.350 0.000 0.000 0.277 168 T C 1.143 175.915 174.700 0.121 0.000 0.997 168 T CA -0.189 62.029 62.100 0.197 0.000 0.966 168 T CB 0.888 69.906 68.868 0.250 0.000 1.312 168 T HN 0.713 nan 8.240 nan 0.000 0.598 169 A N 0.014 122.892 122.820 0.097 0.000 2.019 169 A HA -0.009 4.311 4.320 0.000 0.000 0.219 169 A C 1.660 179.277 177.584 0.055 0.000 1.164 169 A CA 1.620 53.696 52.037 0.065 0.000 0.644 169 A CB -0.772 18.261 19.000 0.055 0.000 0.805 169 A HN 0.818 nan 8.150 nan 0.000 0.449 170 D N -1.635 118.803 120.400 0.063 0.000 2.473 170 D HA 0.192 4.832 4.640 0.000 0.000 0.230 170 D C 0.267 176.574 176.300 0.012 0.000 1.097 170 D CA 0.560 54.583 54.000 0.037 0.000 0.861 170 D CB 0.441 41.263 40.800 0.036 0.000 1.114 170 D HN 0.361 nan 8.370 nan 0.000 0.500 171 K N 0.317 120.731 120.400 0.023 0.000 2.435 171 K HA 0.616 4.936 4.320 0.000 0.000 0.251 171 K C -0.863 175.659 176.600 -0.129 0.000 0.954 171 K CA -0.661 55.567 56.287 -0.097 0.000 0.820 171 K CB 2.826 35.199 32.500 -0.213 0.000 1.292 171 K HN -0.200 nan 8.250 nan 0.000 0.436 172 L N 2.120 123.157 121.223 -0.309 0.000 2.329 172 L HA 0.521 4.861 4.340 0.000 0.000 0.279 172 L C -1.159 175.214 176.870 -0.828 0.000 1.014 172 L CA -0.924 53.652 54.840 -0.439 0.000 0.814 172 L CB 0.795 42.651 42.059 -0.339 0.000 1.257 172 L HN 0.517 nan 8.230 nan 0.000 0.424 173 Y N 1.873 121.551 120.300 -1.036 0.000 2.350 173 Y HA 0.531 5.082 4.550 0.000 0.000 0.338 173 Y C -0.754 174.428 175.900 -1.197 0.000 0.961 173 Y CA -0.495 56.950 58.100 -1.091 0.000 1.100 173 Y CB 1.740 39.265 38.460 -1.559 0.000 1.179 173 Y HN 0.282 nan 8.280 nan 0.000 0.454 174 F N 2.603 122.398 119.950 -0.258 0.000 2.427 174 F HA 0.527 5.054 4.527 0.000 0.000 0.348 174 F C -0.552 175.011 175.800 -0.395 0.000 1.125 174 F CA -1.220 56.604 58.000 -0.294 0.000 0.989 174 F CB 1.243 40.089 39.000 -0.256 0.000 1.165 174 F HN 0.071 nan 8.300 nan 0.000 0.442 175 V N 5.667 125.376 119.914 -0.343 0.000 2.348 175 V HA 0.429 4.549 4.120 0.000 0.000 0.270 175 V C -0.009 175.923 176.094 -0.271 0.000 1.037 175 V CA -0.465 61.551 62.300 -0.473 0.000 0.872 175 V CB 0.812 32.022 31.823 -1.021 0.000 1.002 175 V HN 0.583 nan 8.190 nan 0.000 0.464 176 L N 2.845 124.009 121.223 -0.097 0.000 2.323 176 L HA 0.627 4.967 4.340 0.000 0.000 0.265 176 L C -0.153 176.920 176.870 0.339 0.000 1.012 176 L CA -1.136 53.753 54.840 0.080 0.000 0.820 176 L CB 1.523 43.532 42.059 -0.083 0.000 1.334 176 L HN 0.369 nan 8.230 nan 0.000 0.427 177 D N 0.704 121.356 120.400 0.420 0.000 2.533 177 D HA -0.074 4.566 4.640 0.000 0.000 0.236 177 D C -0.680 175.821 176.300 0.335 0.000 1.137 177 D CA 0.475 54.722 54.000 0.412 0.000 0.867 177 D CB 0.394 41.377 40.800 0.304 0.000 1.170 177 D HN 0.232 nan 8.370 nan 0.000 0.474 178 Y N 4.306 124.718 120.300 0.187 0.000 2.486 178 Y HA 0.190 4.740 4.550 0.000 0.000 0.348 178 Y C -0.502 175.470 175.900 0.119 0.000 1.000 178 Y CA -0.914 57.268 58.100 0.137 0.000 1.253 178 Y CB 0.088 38.618 38.460 0.117 0.000 1.140 178 Y HN 0.148 nan 8.280 nan 0.000 0.526 179 I N 7.890 128.351 120.570 -0.181 0.000 2.312 179 I HA 0.109 4.279 4.170 0.000 0.000 0.291 179 I C 0.359 176.188 176.117 -0.481 0.000 1.031 179 I CA -0.202 60.968 61.300 -0.217 0.000 1.293 179 I CB 0.882 38.884 38.000 0.003 0.000 1.403 179 I HN 0.737 nan 8.210 nan 0.000 0.484 180 N N 4.003 122.417 118.700 -0.478 0.000 2.238 180 N HA 0.066 4.806 4.740 0.000 0.000 0.235 180 N C 0.984 176.415 175.510 -0.132 0.000 1.209 180 N CA -0.112 52.660 53.050 -0.465 0.000 0.879 180 N CB 0.594 38.712 38.487 -0.616 0.000 1.136 180 N HN 0.589 nan 8.380 nan 0.000 0.517 181 G N -0.328 108.456 108.800 -0.028 0.000 2.880 181 G HA2 0.442 4.402 3.960 0.000 0.000 0.209 181 G HA3 0.442 4.402 3.960 0.000 0.000 0.209 181 G C 0.677 175.746 174.900 0.281 0.000 1.157 181 G CA 0.228 45.392 45.100 0.107 0.000 0.779 181 G HN 0.685 nan 8.290 nan 0.000 0.539 182 G N -0.282 108.609 108.800 0.151 0.000 2.663 182 G HA2 -0.115 3.845 3.960 0.000 0.000 0.686 182 G HA3 -0.115 3.845 3.960 0.000 0.000 0.686 182 G C -0.527 174.485 174.900 0.187 0.000 1.246 182 G CA -0.741 44.426 45.100 0.112 0.000 0.795 182 G HN 0.360 nan 8.290 nan 0.000 0.627 183 E N -0.052 120.220 120.200 0.120 0.000 2.415 183 E HA 0.195 4.545 4.350 0.000 0.000 0.263 183 E C 1.650 178.415 176.600 0.276 0.000 0.995 183 E CA -0.235 56.285 56.400 0.200 0.000 0.915 183 E CB 0.992 30.805 29.700 0.189 0.000 0.951 183 E HN 0.617 nan 8.360 nan 0.000 0.449 184 L N 3.977 125.348 121.223 0.247 0.000 2.043 184 L HA -0.218 4.122 4.340 0.000 0.000 0.212 184 L C 1.296 178.183 176.870 0.027 0.000 1.075 184 L CA 1.874 56.781 54.840 0.112 0.000 0.752 184 L CB -0.228 41.767 42.059 -0.107 0.000 0.891 184 L HN 0.606 nan 8.230 nan 0.000 0.432 185 F N -2.323 117.699 119.950 0.120 0.000 2.661 185 F HA -0.066 4.461 4.527 0.000 0.000 0.298 185 F C 2.104 177.926 175.800 0.037 0.000 1.137 185 F CA 0.784 58.815 58.000 0.052 0.000 1.454 185 F CB -0.787 38.238 39.000 0.042 0.000 1.103 185 F HN 0.202 nan 8.300 nan 0.000 0.577 186 Y N 0.393 120.729 120.300 0.060 0.000 2.163 186 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 186 Y C 2.644 178.461 175.900 -0.139 0.000 1.136 186 Y CA 1.866 59.920 58.100 -0.078 0.000 1.147 186 Y CB -0.730 37.626 38.460 -0.175 0.000 0.987 186 Y HN 0.053 nan 8.280 nan 0.000 0.509 187 H N -0.422 118.572 119.070 -0.126 0.000 2.353 187 H HA -0.152 4.404 4.556 0.000 0.000 0.300 187 H C 2.280 177.504 175.328 -0.172 0.000 1.090 187 H CA 1.669 57.580 56.048 -0.228 0.000 1.327 187 H CB -0.617 29.084 29.762 -0.101 0.000 1.383 187 H HN 0.411 nan 8.280 nan 0.000 0.508 188 L N 1.450 122.622 121.223 -0.085 0.000 2.012 188 L HA -0.196 4.145 4.340 0.000 0.000 0.210 188 L C 2.685 179.395 176.870 -0.267 0.000 1.073 188 L CA 1.746 56.326 54.840 -0.434 0.000 0.748 188 L CB -0.757 40.912 42.059 -0.650 0.000 0.891 188 L HN 0.203 nan 8.230 nan 0.000 0.431 189 Q N -0.057 119.643 119.800 -0.167 0.000 2.096 189 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 189 Q C 2.311 178.212 176.000 -0.165 0.000 0.982 189 Q CA 1.939 57.663 55.803 -0.131 0.000 0.850 189 Q CB -0.249 28.446 28.738 -0.072 0.000 0.901 189 Q HN 0.554 nan 8.270 nan 0.000 0.422 190 R N -0.107 120.243 120.500 -0.251 0.000 2.148 190 R HA -0.075 4.265 4.340 0.000 0.000 0.227 190 R C 1.566 177.787 176.300 -0.131 0.000 1.103 190 R CA 1.373 57.339 56.100 -0.224 0.000 0.983 190 R CB 0.096 30.184 30.300 -0.353 0.000 0.874 190 R HN 0.420 nan 8.270 nan 0.000 0.451 191 E N -1.125 119.006 120.200 -0.116 0.000 2.498 191 E HA 0.107 4.457 4.350 0.000 0.000 0.203 191 E C 1.102 177.655 176.600 -0.078 0.000 1.013 191 E CA 0.499 56.862 56.400 -0.062 0.000 0.927 191 E CB 0.799 30.512 29.700 0.022 0.000 1.012 191 E HN 0.327 nan 8.360 nan 0.000 0.482 192 R N -0.230 120.197 120.500 -0.120 0.000 1.364 192 R HA -0.253 4.087 4.340 0.000 0.000 0.054 192 R C 0.811 177.002 176.300 -0.181 0.000 0.950 192 R CA 1.746 57.774 56.100 -0.120 0.000 1.972 192 R CB -2.888 27.367 30.300 -0.075 0.000 0.282 192 R HN 0.545 nan 8.270 nan 0.000 0.723 193 C N -3.304 115.883 119.300 -0.188 0.000 3.320 193 C HA 0.964 5.424 4.460 0.000 0.000 0.335 193 C C -0.807 174.108 174.990 -0.124 0.000 1.430 193 C CA -1.510 57.344 59.018 -0.273 0.000 1.271 193 C CB 1.175 28.807 27.740 -0.179 0.000 1.609 193 C HN 1.106 nan 8.230 nan 0.000 0.457 194 F N 1.285 121.178 119.950 -0.094 0.000 2.458 194 F HA 0.731 5.258 4.527 0.000 0.000 0.330 194 F C 0.499 176.248 175.800 -0.084 0.000 1.082 194 F CA -1.610 56.343 58.000 -0.079 0.000 0.995 194 F CB 0.867 39.849 39.000 -0.029 0.000 1.170 194 F HN 0.529 nan 8.300 nan 0.000 0.478 195 L N 1.865 123.163 121.223 0.125 0.000 2.473 195 L HA 0.139 4.479 4.340 0.000 0.000 0.268 195 L C 1.490 178.380 176.870 0.034 0.000 1.215 195 L CA -0.155 54.702 54.840 0.028 0.000 0.823 195 L CB 0.371 42.419 42.059 -0.018 0.000 1.099 195 L HN 0.686 nan 8.230 nan 0.000 0.483 196 E N 1.315 121.525 120.200 0.017 0.000 2.085 196 E HA -0.179 4.171 4.350 0.000 0.000 0.194 196 E C -0.840 175.756 176.600 -0.007 0.000 0.994 196 E CA 1.301 57.738 56.400 0.062 0.000 0.801 196 E CB -0.703 29.054 29.700 0.095 0.000 0.743 196 E HN 0.626 nan 8.360 nan 0.000 0.453 197 P HA -0.182 nan 4.420 nan 0.000 0.215 197 P C 1.191 178.401 177.300 -0.149 0.000 1.153 197 P CA 1.275 64.295 63.100 -0.134 0.000 0.853 197 P CB 0.026 31.644 31.700 -0.137 0.000 0.788 198 R N 0.207 120.597 120.500 -0.183 0.000 2.070 198 R HA -0.087 4.253 4.340 0.000 0.000 0.233 198 R C 2.173 178.298 176.300 -0.292 0.000 1.137 198 R CA 1.913 57.797 56.100 -0.360 0.000 0.945 198 R CB -1.312 28.751 30.300 -0.395 0.000 0.845 198 R HN 0.031 nan 8.270 nan 0.000 0.430 199 A N 0.886 123.726 122.820 0.034 0.000 1.908 199 A HA -0.227 4.093 4.320 0.000 0.000 0.218 199 A C 2.261 180.008 177.584 0.272 0.000 1.181 199 A CA 1.777 53.976 52.037 0.269 0.000 0.627 199 A CB -0.727 18.446 19.000 0.289 0.000 0.818 199 A HN 0.479 nan 8.150 nan 0.000 0.445 200 R N -1.658 118.964 120.500 0.203 0.000 2.091 200 R HA -0.180 4.160 4.340 0.000 0.000 0.238 200 R C 1.983 178.401 176.300 0.196 0.000 1.136 200 R CA 1.915 58.128 56.100 0.189 0.000 0.959 200 R CB -0.485 29.647 30.300 -0.281 0.000 0.856 200 R HN 0.518 nan 8.270 nan 0.000 0.437 201 F N 0.428 120.291 119.950 -0.144 0.000 2.069 201 F HA -0.268 4.259 4.527 0.000 0.000 0.298 201 F C 1.549 177.270 175.800 -0.132 0.000 1.113 201 F CA 1.627 59.484 58.000 -0.237 0.000 1.214 201 F CB -0.421 38.313 39.000 -0.444 0.000 0.978 201 F HN 0.013 nan 8.300 nan 0.000 0.474 202 Y N 0.506 120.889 120.300 0.137 0.000 2.163 202 Y HA -0.070 4.481 4.550 0.000 0.000 0.288 202 Y C 2.660 178.574 175.900 0.023 0.000 1.136 202 Y CA 0.750 58.870 58.100 0.033 0.000 1.147 202 Y CB -1.675 36.866 38.460 0.135 0.000 0.987 202 Y HN 0.173 nan 8.280 nan 0.000 0.509 203 A N 0.160 123.185 122.820 0.342 0.000 1.908 203 A HA -0.143 4.177 4.320 0.000 0.000 0.218 203 A C 2.503 180.263 177.584 0.292 0.000 1.181 203 A CA 2.080 54.353 52.037 0.395 0.000 0.627 203 A CB -1.223 18.136 19.000 0.598 0.000 0.818 203 A HN 0.399 nan 8.150 nan 0.000 0.445 204 A N -0.324 122.596 122.820 0.167 0.000 1.898 204 A HA -0.159 4.161 4.320 0.000 0.000 0.216 204 A C 1.939 179.462 177.584 -0.101 0.000 1.181 204 A CA 1.581 53.529 52.037 -0.148 0.000 0.620 204 A CB -0.517 18.166 19.000 -0.528 0.000 0.819 204 A HN 0.634 nan 8.150 nan 0.000 0.442 205 E N -0.313 119.660 120.200 -0.378 0.000 2.077 205 E HA -0.168 4.182 4.350 0.000 0.000 0.193 205 E C 1.919 178.328 176.600 -0.317 0.000 0.989 205 E CA 1.309 57.281 56.400 -0.713 0.000 0.800 205 E CB -0.320 28.581 29.700 -1.331 0.000 0.746 205 E HN 0.709 nan 8.360 nan 0.000 0.452 206 I N 1.252 121.754 120.570 -0.113 0.000 2.179 206 I HA -0.275 3.895 4.170 0.000 0.000 0.242 206 I C 2.621 178.781 176.117 0.071 0.000 1.088 206 I CA 1.040 62.342 61.300 0.004 0.000 1.357 206 I CB -0.375 37.661 38.000 0.061 0.000 1.051 206 I HN 0.063 nan 8.210 nan 0.000 0.409 207 A N 0.862 123.800 122.820 0.196 0.000 1.908 207 A HA -0.268 4.052 4.320 0.000 0.000 0.218 207 A C 2.518 180.199 177.584 0.161 0.000 1.181 207 A CA 2.477 54.731 52.037 0.362 0.000 0.627 207 A CB -0.964 18.305 19.000 0.449 0.000 0.818 207 A HN 0.558 nan 8.150 nan 0.000 0.445 208 S N 0.145 115.956 115.700 0.185 0.000 2.368 208 S HA 0.017 4.487 4.470 0.000 0.000 0.225 208 S C 2.105 176.599 174.600 -0.175 0.000 1.030 208 S CA 1.434 59.625 58.200 -0.016 0.000 0.999 208 S CB -0.726 62.752 63.200 0.463 0.000 0.844 208 S HN 0.951 nan 8.310 nan 0.000 0.459 209 A N 2.016 124.789 122.820 -0.079 0.000 1.898 209 A HA 0.185 4.505 4.320 0.000 0.000 0.216 209 A C 2.357 179.737 177.584 -0.341 0.000 1.181 209 A CA 1.347 53.148 52.037 -0.394 0.000 0.620 209 A CB -0.826 18.120 19.000 -0.089 0.000 0.819 209 A HN 0.552 nan 8.150 nan 0.000 0.442 210 L N -0.766 120.271 121.223 -0.309 0.000 2.027 210 L HA -0.105 4.235 4.340 0.000 0.000 0.206 210 L C 2.858 179.270 176.870 -0.763 0.000 1.074 210 L CA 1.147 55.667 54.840 -0.534 0.000 0.745 210 L CB -0.947 40.736 42.059 -0.625 0.000 0.898 210 L HN 0.476 nan 8.230 nan 0.000 0.433 211 G N -1.003 107.493 108.800 -0.506 0.000 2.418 211 G HA2 -0.348 3.612 3.960 0.000 0.000 0.217 211 G HA3 -0.348 3.612 3.960 0.000 0.000 0.217 211 G C 1.504 176.223 174.900 -0.302 0.000 1.158 211 G CA 0.740 45.581 45.100 -0.432 0.000 0.771 211 G HN 0.320 nan 8.290 nan 0.000 0.545 212 Y N 1.135 121.174 120.300 -0.435 0.000 2.145 212 Y HA -0.030 4.520 4.550 0.000 0.000 0.286 212 Y C 2.591 178.397 175.900 -0.157 0.000 1.145 212 Y CA 1.329 59.287 58.100 -0.237 0.000 1.148 212 Y CB -0.324 37.994 38.460 -0.237 0.000 0.981 212 Y HN 0.116 nan 8.280 nan 0.000 0.507 213 L N -0.788 120.275 121.223 -0.266 0.000 2.042 213 L HA -0.302 4.038 4.340 0.000 0.000 0.210 213 L C 2.420 179.226 176.870 -0.106 0.000 1.076 213 L CA 1.937 56.645 54.840 -0.220 0.000 0.749 213 L CB -0.796 41.200 42.059 -0.106 0.000 0.893 213 L HN 0.377 nan 8.230 nan 0.000 0.432 214 H N -1.189 117.803 119.070 -0.130 0.000 2.421 214 H HA -0.144 4.412 4.556 0.000 0.000 0.298 214 H C 2.524 177.810 175.328 -0.069 0.000 1.087 214 H CA 1.086 57.095 56.048 -0.066 0.000 1.330 214 H CB 0.041 29.821 29.762 0.030 0.000 1.388 214 H HN 0.427 nan 8.280 nan 0.000 0.526 215 S N 0.983 116.683 115.700 -0.000 0.000 2.447 215 S HA -0.075 4.395 4.470 0.000 0.000 0.233 215 S C 1.619 176.149 174.600 -0.118 0.000 1.006 215 S CA 0.736 58.907 58.200 -0.048 0.000 0.957 215 S CB -0.260 62.900 63.200 -0.067 0.000 0.773 215 S HN 0.353 nan 8.310 nan 0.000 0.507 216 L N 1.060 122.165 121.223 -0.197 0.000 2.700 216 L HA 0.354 4.694 4.340 0.000 0.000 0.234 216 L C 0.640 177.454 176.870 -0.094 0.000 1.156 216 L CA -0.076 54.659 54.840 -0.175 0.000 0.946 216 L CB -0.816 41.078 42.059 -0.274 0.000 1.216 216 L HN 0.296 nan 8.230 nan 0.000 0.493 217 N N 1.275 119.943 118.700 -0.053 0.000 2.754 217 N HA -0.209 4.531 4.740 0.000 0.000 0.248 217 N C -0.709 174.776 175.510 -0.041 0.000 1.093 217 N CA 0.595 53.625 53.050 -0.034 0.000 0.699 217 N CB -1.154 37.313 38.487 -0.033 0.000 1.016 217 N HN 0.381 nan 8.380 nan 0.000 0.552 218 I N -0.117 120.435 120.570 -0.030 0.000 2.465 218 I HA 0.403 4.573 4.170 0.000 0.000 0.291 218 I C 0.093 176.232 176.117 0.036 0.000 1.014 218 I CA -1.108 60.169 61.300 -0.039 0.000 1.093 218 I CB 1.945 39.901 38.000 -0.073 0.000 1.267 218 I HN -0.205 nan 8.210 nan 0.000 0.431 219 V N 5.965 125.869 119.914 -0.017 0.000 2.483 219 V HA 0.138 4.258 4.120 0.000 0.000 0.295 219 V C 0.435 176.511 176.094 -0.030 0.000 1.035 219 V CA -0.297 62.013 62.300 0.016 0.000 0.896 219 V CB 1.628 33.420 31.823 -0.051 0.000 0.986 219 V HN 0.685 nan 8.190 nan 0.000 0.447 220 Y N 3.711 123.972 120.300 -0.064 0.000 2.200 220 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 220 Y C 2.111 177.919 175.900 -0.154 0.000 1.137 220 Y CA 2.201 60.237 58.100 -0.107 0.000 1.163 220 Y CB 0.099 38.508 38.460 -0.085 0.000 0.988 220 Y HN 0.767 nan 8.280 nan 0.000 0.518 221 R N -1.431 119.096 120.500 0.044 0.000 1.633 221 R HA -0.246 4.094 4.340 0.000 0.000 0.095 221 R C -0.559 175.748 176.300 0.011 0.000 0.926 221 R CA 1.636 57.635 56.100 -0.168 0.000 1.938 221 R CB -1.902 28.001 30.300 -0.662 0.000 0.482 221 R HN 0.517 nan 8.270 nan 0.000 0.704 222 D N 0.425 120.886 120.400 0.102 0.000 2.879 222 D HA 0.263 4.903 4.640 0.000 0.000 0.351 222 D C -0.785 175.710 176.300 0.326 0.000 1.239 222 D CA -0.550 53.556 54.000 0.178 0.000 0.771 222 D CB 0.484 41.324 40.800 0.067 0.000 1.176 222 D HN 0.110 nan 8.370 nan 0.000 0.496 223 L N 1.169 122.618 121.223 0.377 0.000 2.530 223 L HA 0.235 4.575 4.340 0.000 0.000 0.273 223 L C -0.233 176.775 176.870 0.229 0.000 1.141 223 L CA 0.756 55.722 54.840 0.211 0.000 0.905 223 L CB -0.135 41.911 42.059 -0.022 0.000 1.202 223 L HN 0.115 nan 8.230 nan 0.000 0.473 224 K N 5.570 126.061 120.400 0.151 0.000 2.295 224 K HA 0.488 4.808 4.320 0.000 0.000 0.239 224 K C -1.967 174.619 176.600 -0.023 0.000 0.991 224 K CA -1.713 54.570 56.287 -0.007 0.000 0.845 224 K CB 1.095 33.572 32.500 -0.039 0.000 1.197 224 K HN 0.154 nan 8.250 nan 0.000 0.441 225 P HA -0.278 nan 4.420 nan 0.000 0.217 225 P C 0.676 177.992 177.300 0.027 0.000 1.151 225 P CA 1.528 64.442 63.100 -0.310 0.000 0.849 225 P CB 0.116 31.318 31.700 -0.831 0.000 0.787 226 E N -0.530 119.672 120.200 0.003 0.000 2.338 226 E HA -0.155 4.195 4.350 0.000 0.000 0.197 226 E C 1.003 177.677 176.600 0.123 0.000 1.007 226 E CA 1.133 57.577 56.400 0.074 0.000 0.849 226 E CB -1.076 28.651 29.700 0.045 0.000 0.774 226 E HN 0.388 nan 8.360 nan 0.000 0.506 227 N N 0.395 119.178 118.700 0.138 0.000 2.336 227 N HA 0.191 4.931 4.740 0.000 0.000 0.189 227 N C -0.440 175.181 175.510 0.185 0.000 1.113 227 N CA 0.027 53.183 53.050 0.176 0.000 0.858 227 N CB 0.421 39.037 38.487 0.215 0.000 0.970 227 N HN 0.159 nan 8.380 nan 0.000 0.471 228 I N 2.041 122.733 120.570 0.204 0.000 2.359 228 I HA 0.286 4.456 4.170 0.000 0.000 0.284 228 I C -0.634 175.605 176.117 0.204 0.000 1.018 228 I CA -0.425 61.001 61.300 0.211 0.000 1.173 228 I CB 0.858 39.029 38.000 0.284 0.000 1.326 228 I HN -0.131 nan 8.210 nan 0.000 0.462 229 L N 5.936 127.262 121.223 0.171 0.000 2.304 229 L HA 0.654 4.994 4.340 0.000 0.000 0.268 229 L C -0.494 176.467 176.870 0.151 0.000 1.010 229 L CA -1.063 53.874 54.840 0.162 0.000 0.813 229 L CB 1.957 44.102 42.059 0.144 0.000 1.315 229 L HN 0.394 nan 8.230 nan 0.000 0.445 230 L N 0.713 122.035 121.223 0.165 0.000 2.329 230 L HA 0.343 4.683 4.340 0.000 0.000 0.279 230 L C -0.561 176.394 176.870 0.142 0.000 1.014 230 L CA -0.904 54.035 54.840 0.165 0.000 0.814 230 L CB 1.821 43.981 42.059 0.170 0.000 1.257 230 L HN 0.638 nan 8.230 nan 0.000 0.424 231 D N 0.150 120.642 120.400 0.154 0.000 2.414 231 D HA 0.023 4.663 4.640 0.000 0.000 0.259 231 D C 1.140 177.480 176.300 0.067 0.000 1.269 231 D CA -0.228 53.835 54.000 0.104 0.000 1.028 231 D CB 0.520 41.407 40.800 0.144 0.000 1.093 231 D HN 0.498 nan 8.370 nan 0.000 0.545 232 S N -1.261 114.458 115.700 0.031 0.000 2.442 232 S HA -0.240 4.230 4.470 0.000 0.000 0.236 232 S C 1.488 176.075 174.600 -0.021 0.000 1.007 232 S CA 0.946 59.145 58.200 -0.002 0.000 0.965 232 S CB -0.589 62.608 63.200 -0.005 0.000 0.773 232 S HN 0.575 nan 8.310 nan 0.000 0.504 233 Q N 0.406 120.222 119.800 0.026 0.000 2.398 233 Q HA 0.282 4.622 4.340 0.000 0.000 0.204 233 Q C 1.320 177.252 176.000 -0.115 0.000 0.932 233 Q CA 0.390 56.189 55.803 -0.007 0.000 0.916 233 Q CB 0.160 28.977 28.738 0.130 0.000 1.024 233 Q HN 0.809 nan 8.270 nan 0.000 0.504 234 G N 0.721 109.494 108.800 -0.046 0.000 2.148 234 G HA2 -0.169 3.791 3.960 0.000 0.000 0.203 234 G HA3 -0.169 3.791 3.960 0.000 0.000 0.203 234 G C -0.210 174.749 174.900 0.098 0.000 0.993 234 G CA -0.471 44.609 45.100 -0.034 0.000 0.661 234 G HN 0.305 nan 8.290 nan 0.000 0.518 235 H N 0.005 119.244 119.070 0.282 0.000 2.482 235 H HA 0.404 4.960 4.556 0.000 0.000 0.344 235 H C 0.965 176.470 175.328 0.295 0.000 1.151 235 H CA -0.363 55.913 56.048 0.379 0.000 1.300 235 H CB 1.068 31.071 29.762 0.402 0.000 1.494 235 H HN 0.039 nan 8.280 nan 0.000 0.542 236 I N 2.686 123.467 120.570 0.351 0.000 2.648 236 I HA -0.065 4.105 4.170 0.000 0.000 0.284 236 I C 0.316 176.626 176.117 0.320 0.000 1.153 236 I CA 0.291 61.717 61.300 0.210 0.000 1.426 236 I CB 0.452 38.454 38.000 0.004 0.000 1.381 236 I HN 0.148 nan 8.210 nan 0.000 0.571 237 V N 7.584 127.647 119.914 0.249 0.000 2.525 237 V HA 0.392 4.512 4.120 0.000 0.000 0.299 237 V C 0.043 176.265 176.094 0.214 0.000 1.034 237 V CA -0.705 61.747 62.300 0.253 0.000 0.863 237 V CB 2.028 33.980 31.823 0.214 0.000 0.999 237 V HN 0.424 nan 8.190 nan 0.000 0.423 238 L N 3.702 125.061 121.223 0.226 0.000 2.334 238 L HA 0.421 4.761 4.340 0.000 0.000 0.277 238 L C 1.599 178.629 176.870 0.265 0.000 1.075 238 L CA -0.268 54.703 54.840 0.219 0.000 0.804 238 L CB 1.791 43.958 42.059 0.180 0.000 1.174 238 L HN 0.859 nan 8.230 nan 0.000 0.438 239 T N -3.362 111.357 114.554 0.274 0.000 3.067 239 T HA -0.040 4.310 4.350 0.000 0.000 0.257 239 T C 0.586 175.453 174.700 0.278 0.000 1.105 239 T CA -0.166 62.091 62.100 0.261 0.000 1.104 239 T CB -0.007 68.994 68.868 0.222 0.000 0.925 239 T HN 0.552 nan 8.240 nan 0.000 0.498 240 D N 1.257 121.792 120.400 0.227 0.000 2.389 240 D HA 0.092 4.732 4.640 0.000 0.000 0.247 240 D C -0.169 176.158 176.300 0.045 0.000 1.128 240 D CA -0.340 53.637 54.000 -0.037 0.000 0.884 240 D CB 0.615 41.180 40.800 -0.391 0.000 1.194 240 D HN 0.481 nan 8.370 nan 0.000 0.441 241 F N 0.681 120.553 119.950 -0.130 0.000 2.775 241 F HA 0.456 4.983 4.527 0.000 0.000 0.313 241 F C 0.994 176.700 175.800 -0.156 0.000 1.121 241 F CA -0.183 57.758 58.000 -0.100 0.000 1.206 241 F CB 0.344 39.303 39.000 -0.069 0.000 1.052 241 F HN 0.482 nan 8.300 nan 0.000 0.524 242 G N 1.189 109.706 108.800 -0.472 0.000 2.163 242 G HA2 -0.226 3.734 3.960 0.000 0.000 0.213 242 G HA3 -0.226 3.734 3.960 0.000 0.000 0.213 242 G C -0.064 174.535 174.900 -0.501 0.000 0.991 242 G CA -0.211 44.660 45.100 -0.382 0.000 0.653 242 G HN 0.391 nan 8.290 nan 0.000 0.518 243 L N 0.985 121.709 121.223 -0.831 0.000 2.540 243 L HA 0.175 4.515 4.340 0.000 0.000 0.276 243 L C 1.498 178.026 176.870 -0.569 0.000 1.212 243 L CA -0.017 54.375 54.840 -0.748 0.000 0.893 243 L CB 0.661 42.131 42.059 -0.982 0.000 1.138 243 L HN 0.408 nan 8.230 nan 0.000 0.491 244 C N 5.853 124.916 119.300 -0.394 0.000 2.311 244 C HA 0.095 4.555 4.460 0.000 0.000 0.357 244 C C 1.680 176.462 174.990 -0.347 0.000 1.086 244 C CA -0.748 58.081 59.018 -0.315 0.000 1.486 244 C CB -1.131 26.498 27.740 -0.186 0.000 1.974 244 C HN 0.880 nan 8.230 nan 0.000 0.508 245 K N 2.031 122.129 120.400 -0.504 0.000 2.147 245 K HA -0.103 4.217 4.320 0.000 0.000 0.205 245 K C 1.961 178.462 176.600 -0.166 0.000 1.049 245 K CA 1.421 57.334 56.287 -0.623 0.000 0.936 245 K CB 0.059 32.001 32.500 -0.929 0.000 0.722 245 K HN 0.804 nan 8.250 nan 0.000 0.446 246 E N 0.660 120.786 120.200 -0.123 0.000 2.505 246 E HA -0.124 4.226 4.350 0.000 0.000 0.197 246 E C 0.115 176.722 176.600 0.011 0.000 1.111 246 E CA 0.695 57.088 56.400 -0.011 0.000 0.887 246 E CB -0.051 29.633 29.700 -0.028 0.000 0.913 246 E HN 0.186 nan 8.360 nan 0.000 0.517 247 N N 0.259 118.961 118.700 0.003 0.000 2.160 247 N HA 0.282 5.022 4.740 0.000 0.000 0.226 247 N C -0.569 174.980 175.510 0.065 0.000 1.256 247 N CA -0.077 52.986 53.050 0.022 0.000 0.890 247 N CB 1.063 39.544 38.487 -0.009 0.000 1.116 247 N HN 0.160 nan 8.380 nan 0.000 0.517 248 I N 0.949 121.601 120.570 0.136 0.000 2.465 248 I HA 0.358 4.528 4.170 0.000 0.000 0.291 248 I C 0.483 176.797 176.117 0.328 0.000 1.014 248 I CA -0.855 60.578 61.300 0.222 0.000 1.093 248 I CB 1.661 39.839 38.000 0.295 0.000 1.267 248 I HN -0.089 nan 8.210 nan 0.000 0.431 249 E N 5.955 126.275 120.200 0.200 0.000 2.331 249 E HA 0.501 4.851 4.350 0.000 0.000 0.272 249 E C -0.703 175.981 176.600 0.140 0.000 1.036 249 E CA -0.312 56.169 56.400 0.135 0.000 0.864 249 E CB 0.757 30.482 29.700 0.040 0.000 1.035 249 E HN 0.774 nan 8.360 nan 0.000 0.408 250 H N -0.605 118.398 119.070 -0.112 0.000 3.037 250 H HA 0.357 4.913 4.556 0.000 0.000 0.336 250 H C -1.513 173.727 175.328 -0.146 0.000 1.323 250 H CA -1.235 54.688 56.048 -0.208 0.000 1.159 250 H CB 0.585 30.057 29.762 -0.483 0.000 1.882 250 H HN 0.370 nan 8.280 nan 0.000 0.535 251 N N 0.954 119.574 118.700 -0.134 0.000 2.415 251 N HA 0.135 4.875 4.740 0.000 0.000 0.246 251 N C 0.069 175.518 175.510 -0.100 0.000 1.078 251 N CA 0.075 53.041 53.050 -0.140 0.000 0.942 251 N CB 0.798 39.239 38.487 -0.076 0.000 1.140 251 N HN 0.582 nan 8.380 nan 0.000 0.501 252 S N -0.041 115.565 115.700 -0.157 0.000 2.704 252 S HA 0.071 4.541 4.470 0.000 0.000 0.241 252 S C 0.383 174.971 174.600 -0.020 0.000 1.264 252 S CA -0.918 57.256 58.200 -0.043 0.000 1.236 252 S CB -0.967 62.206 63.200 -0.045 0.000 0.928 252 S HN 0.462 nan 8.310 nan 0.000 0.492 253 T N 0.581 115.121 114.554 -0.023 0.000 2.907 253 T HA 0.464 4.814 4.350 0.000 0.000 0.298 253 T C 0.288 174.997 174.700 0.014 0.000 1.017 253 T CA -0.444 61.650 62.100 -0.010 0.000 1.118 253 T CB 0.892 69.747 68.868 -0.022 0.000 0.948 253 T HN 0.487 nan 8.240 nan 0.000 0.531 254 T N -0.145 114.425 114.554 0.026 0.000 2.855 254 T HA 0.628 4.978 4.350 0.000 0.000 0.281 254 T C 0.161 174.865 174.700 0.007 0.000 1.007 254 T CA -0.907 61.217 62.100 0.041 0.000 1.009 254 T CB 1.281 70.208 68.868 0.097 0.000 0.983 254 T HN 0.914 nan 8.240 nan 0.000 0.455 255 S N 1.877 117.577 115.700 0.002 0.000 2.585 255 S HA 0.327 4.797 4.470 0.000 0.000 0.277 255 S C 1.221 175.805 174.600 -0.025 0.000 1.241 255 S CA -0.656 57.536 58.200 -0.013 0.000 1.041 255 S CB 1.024 64.227 63.200 0.004 0.000 0.987 255 S HN 0.701 nan 8.310 nan 0.000 0.512 256 T N 1.966 116.486 114.554 -0.058 0.000 2.746 256 T HA 0.085 4.435 4.350 0.000 0.000 0.267 256 T C -0.033 174.736 174.700 0.115 0.000 1.039 256 T CA 1.165 63.219 62.100 -0.077 0.000 1.142 256 T CB -0.461 68.272 68.868 -0.224 0.000 0.866 256 T HN 0.628 nan 8.240 nan 0.000 0.444 257 F N -0.692 119.214 119.950 -0.074 0.000 2.538 257 F HA 0.334 4.861 4.527 -0.000 0.000 0.325 257 F C 0.530 176.302 175.800 -0.047 0.000 1.066 257 F CA -1.632 56.326 58.000 -0.070 0.000 0.946 257 F CB 1.508 40.482 39.000 -0.044 0.000 1.199 257 F HN 0.013 nan 8.300 nan 0.000 0.473 258 C N 2.177 121.560 119.300 0.138 0.000 4.056 258 C HA -0.133 4.327 4.460 0.000 0.000 0.302 258 C C 0.988 176.026 174.990 0.080 0.000 1.356 258 C CA -0.278 58.803 59.018 0.105 0.000 2.074 258 C CB -2.683 25.126 27.740 0.115 0.000 1.328 258 C HN 1.071 nan 8.230 nan 0.000 0.684 259 G N 1.057 109.889 108.800 0.054 0.000 2.544 259 G HA2 0.454 4.414 3.960 0.000 0.000 0.242 259 G HA3 0.454 4.414 3.960 0.000 0.000 0.242 259 G C 0.229 175.159 174.900 0.049 0.000 1.247 259 G CA 0.181 45.305 45.100 0.040 0.000 0.840 259 G HN 0.634 nan 8.290 nan 0.000 0.578 260 T N 3.362 117.938 114.554 0.037 0.000 2.866 260 T HA 0.165 4.515 4.350 0.000 0.000 0.293 260 T C -1.891 172.811 174.700 0.004 0.000 1.005 260 T CA -0.106 62.005 62.100 0.019 0.000 1.162 260 T CB 0.507 69.384 68.868 0.014 0.000 0.968 260 T HN 0.296 nan 8.240 nan 0.000 0.530 261 P HA 0.156 nan 4.420 nan 0.000 0.262 261 P C -0.115 177.067 177.300 -0.196 0.000 1.182 261 P CA 0.123 63.153 63.100 -0.116 0.000 0.761 261 P CB 0.319 31.906 31.700 -0.188 0.000 0.795 262 E N 1.477 121.533 120.200 -0.240 0.000 2.409 262 E HA 0.304 4.654 4.350 0.000 0.000 0.280 262 E C -1.636 174.847 176.600 -0.195 0.000 1.079 262 E CA -0.924 55.320 56.400 -0.260 0.000 0.840 262 E CB 0.751 30.434 29.700 -0.028 0.000 1.309 262 E HN 0.266 nan 8.360 nan 0.000 0.447 263 Y N 1.314 121.730 120.300 0.194 0.000 2.575 263 Y HA 0.377 4.927 4.550 0.000 0.000 0.326 263 Y C -0.382 175.712 175.900 0.323 0.000 0.979 263 Y CA -0.970 57.312 58.100 0.303 0.000 1.286 263 Y CB 1.179 39.828 38.460 0.315 0.000 1.093 263 Y HN 0.205 nan 8.280 nan 0.000 0.501 264 L N 3.933 125.375 121.223 0.365 0.000 2.260 264 L HA 0.596 4.936 4.340 0.000 0.000 0.289 264 L C 0.559 177.355 176.870 -0.124 0.000 1.057 264 L CA -0.739 54.163 54.840 0.103 0.000 0.811 264 L CB 0.949 42.978 42.059 -0.051 0.000 1.184 264 L HN 0.665 nan 8.230 nan 0.000 0.429 265 A N 5.614 128.180 122.820 -0.423 0.000 2.386 265 A HA 0.343 4.663 4.320 0.000 0.000 0.248 265 A C -1.548 175.583 177.584 -0.756 0.000 1.082 265 A CA -1.075 50.258 52.037 -1.172 0.000 0.789 265 A CB 0.097 18.592 19.000 -0.841 0.000 1.025 265 A HN 0.591 nan 8.150 nan 0.000 0.490 266 P HA -0.243 nan 4.420 nan 0.000 0.216 266 P C 1.325 178.518 177.300 -0.178 0.000 1.154 266 P CA 1.847 64.702 63.100 -0.408 0.000 0.865 266 P CB 0.085 31.561 31.700 -0.374 0.000 0.789 267 E N -0.400 119.642 120.200 -0.265 0.000 2.204 267 E HA -0.089 4.261 4.350 0.000 0.000 0.194 267 E C 1.802 178.274 176.600 -0.213 0.000 0.989 267 E CA 1.176 57.459 56.400 -0.196 0.000 0.824 267 E CB -1.236 28.336 29.700 -0.213 0.000 0.756 267 E HN 0.115 nan 8.360 nan 0.000 0.477 268 V N 1.777 121.522 119.914 -0.281 0.000 2.379 268 V HA -0.188 3.932 4.120 0.000 0.000 0.245 268 V C 2.658 178.597 176.094 -0.258 0.000 1.044 268 V CA 1.206 63.320 62.300 -0.309 0.000 1.036 268 V CB -0.531 31.157 31.823 -0.224 0.000 0.664 268 V HN 0.165 nan 8.190 nan 0.000 0.453 269 L N -0.604 120.451 121.223 -0.281 0.000 2.127 269 L HA -0.203 4.137 4.340 0.000 0.000 0.211 269 L C 2.415 179.100 176.870 -0.310 0.000 1.089 269 L CA 1.458 56.092 54.840 -0.344 0.000 0.757 269 L CB -0.748 41.059 42.059 -0.421 0.000 0.899 269 L HN 0.449 nan 8.230 nan 0.000 0.434 270 H N 0.651 119.582 119.070 -0.232 0.000 2.556 270 H HA 0.011 4.567 4.556 0.000 0.000 0.268 270 H C 0.395 175.618 175.328 -0.174 0.000 0.996 270 H CA 0.203 56.141 56.048 -0.182 0.000 1.157 270 H CB 0.181 29.840 29.762 -0.171 0.000 1.355 270 H HN 0.261 nan 8.280 nan 0.000 0.597 271 K N 1.282 121.609 120.400 -0.122 0.000 3.077 271 K HA -0.222 4.098 4.320 0.000 0.000 0.264 271 K C -0.229 176.283 176.600 -0.146 0.000 1.008 271 K CA 0.325 56.522 56.287 -0.150 0.000 0.740 271 K CB -1.166 31.269 32.500 -0.107 0.000 1.273 271 K HN 0.529 nan 8.250 nan 0.000 0.477 272 Q N 0.175 119.870 119.800 -0.175 0.000 2.260 272 Q HA 0.268 4.608 4.340 0.000 0.000 0.238 272 Q C -2.215 173.649 176.000 -0.228 0.000 0.948 272 Q CA -2.062 53.643 55.803 -0.163 0.000 0.895 272 Q CB 0.572 29.221 28.738 -0.147 0.000 1.218 272 Q HN -0.014 nan 8.270 nan 0.000 0.470 273 P HA -0.109 nan 4.420 nan 0.000 0.262 273 P C -1.316 175.911 177.300 -0.122 0.000 1.182 273 P CA 0.409 63.446 63.100 -0.105 0.000 0.761 273 P CB 0.182 31.856 31.700 -0.044 0.000 0.795 274 Y N 2.493 122.765 120.300 -0.046 0.000 2.650 274 Y HA 0.079 4.629 4.550 0.000 0.000 0.331 274 Y C 1.306 177.168 175.900 -0.063 0.000 1.165 274 Y CA 0.583 58.653 58.100 -0.052 0.000 1.473 274 Y CB -0.107 38.324 38.460 -0.049 0.000 1.224 274 Y HN 0.438 nan 8.280 nan 0.000 0.533 275 D N 1.375 121.811 120.400 0.060 0.000 2.497 275 D HA 0.270 4.910 4.640 0.000 0.000 0.243 275 D C 0.768 177.031 176.300 -0.063 0.000 1.039 275 D CA -1.118 52.877 54.000 -0.008 0.000 1.052 275 D CB 0.640 41.426 40.800 -0.025 0.000 1.344 275 D HN 0.465 nan 8.370 nan 0.000 0.553 276 R N -0.888 119.491 120.500 -0.202 0.000 2.170 276 R HA -0.157 4.183 4.340 0.000 0.000 0.242 276 R C 1.339 177.452 176.300 -0.311 0.000 1.145 276 R CA 1.915 57.701 56.100 -0.524 0.000 0.984 276 R CB -1.443 28.326 30.300 -0.885 0.000 0.869 276 R HN 0.611 nan 8.270 nan 0.000 0.455 277 T N -1.453 113.089 114.554 -0.020 0.000 3.035 277 T HA -0.002 4.348 4.350 0.000 0.000 0.268 277 T C 1.901 176.707 174.700 0.176 0.000 1.109 277 T CA 0.701 62.919 62.100 0.197 0.000 1.119 277 T CB -0.051 68.958 68.868 0.235 0.000 0.900 277 T HN 0.123 nan 8.240 nan 0.000 0.503 278 V N 2.079 122.051 119.914 0.096 0.000 2.407 278 V HA -0.176 3.944 4.120 0.000 0.000 0.248 278 V C 2.091 178.297 176.094 0.188 0.000 1.055 278 V CA 2.299 64.693 62.300 0.157 0.000 1.049 278 V CB -0.686 31.251 31.823 0.189 0.000 0.662 278 V HN 0.406 nan 8.190 nan 0.000 0.455 279 D N -0.828 119.583 120.400 0.018 0.000 2.144 279 D HA -0.178 4.462 4.640 0.000 0.000 0.199 279 D C 1.852 178.124 176.300 -0.048 0.000 0.984 279 D CA 1.674 55.619 54.000 -0.092 0.000 0.834 279 D CB -0.303 40.331 40.800 -0.277 0.000 0.955 279 D HN 0.735 nan 8.370 nan 0.000 0.465 280 W N 0.297 121.766 121.300 0.282 0.000 2.436 280 W HA -0.040 4.620 4.660 0.000 0.000 0.284 280 W C 2.375 179.030 176.519 0.227 0.000 1.225 280 W CA -0.457 57.029 57.345 0.235 0.000 1.271 280 W CB -0.414 29.178 29.460 0.220 0.000 1.114 280 W HN 0.036 nan 8.180 nan 0.000 0.559 281 W N 0.888 122.350 121.300 0.271 0.000 2.355 281 W HA -0.245 4.415 4.660 -0.000 0.000 0.309 281 W C 1.702 178.293 176.519 0.119 0.000 1.206 281 W CA 1.929 59.380 57.345 0.176 0.000 1.284 281 W CB -1.069 28.477 29.460 0.143 0.000 1.145 281 W HN -0.184 nan 8.180 nan 0.000 0.502 282 C N 0.703 120.230 119.300 0.377 0.000 2.413 282 C HA -0.247 4.213 4.460 0.000 0.000 0.276 282 C C 2.789 177.789 174.990 0.017 0.000 1.248 282 C CA 1.146 60.293 59.018 0.214 0.000 1.742 282 C CB -1.657 26.260 27.740 0.295 0.000 2.017 282 C HN 0.449 nan 8.230 nan 0.000 0.481 283 L N 1.936 123.236 121.223 0.128 0.000 2.012 283 L HA -0.012 4.328 4.340 0.000 0.000 0.210 283 L C 2.459 179.361 176.870 0.052 0.000 1.073 283 L CA 2.480 57.416 54.840 0.161 0.000 0.748 283 L CB -1.299 40.985 42.059 0.374 0.000 0.891 283 L HN 0.336 nan 8.230 nan 0.000 0.431 284 G N -1.242 107.548 108.800 -0.016 0.000 2.440 284 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 284 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 284 G C 1.591 176.327 174.900 -0.273 0.000 1.154 284 G CA 0.884 45.894 45.100 -0.150 0.000 0.767 284 G HN 0.655 nan 8.290 nan 0.000 0.552 285 A N 0.032 122.551 122.820 -0.501 0.000 1.898 285 A HA 0.113 4.433 4.320 0.000 0.000 0.216 285 A C 2.611 179.851 177.584 -0.574 0.000 1.181 285 A CA 1.743 53.359 52.037 -0.701 0.000 0.620 285 A CB -0.613 17.714 19.000 -1.120 0.000 0.819 285 A HN 0.251 nan 8.150 nan 0.000 0.442 286 V N -0.196 119.436 119.914 -0.470 0.000 2.287 286 V HA -0.245 3.875 4.120 0.000 0.000 0.248 286 V C 2.507 178.691 176.094 0.149 0.000 1.053 286 V CA 2.047 64.368 62.300 0.035 0.000 1.027 286 V CB -0.788 31.161 31.823 0.209 0.000 0.646 286 V HN 0.601 nan 8.190 nan 0.000 0.447 287 L N -0.599 120.665 121.223 0.068 0.000 2.046 287 L HA -0.194 4.146 4.340 0.000 0.000 0.208 287 L C 2.293 179.173 176.870 0.016 0.000 1.077 287 L CA 2.128 56.998 54.840 0.050 0.000 0.747 287 L CB -1.002 41.041 42.059 -0.027 0.000 0.896 287 L HN 0.459 nan 8.230 nan 0.000 0.432 288 Y N 0.682 120.919 120.300 -0.106 0.000 2.114 288 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 288 Y C 2.683 178.605 175.900 0.038 0.000 1.165 288 Y CA 2.440 60.521 58.100 -0.032 0.000 1.148 288 Y CB -0.287 38.124 38.460 -0.081 0.000 0.972 288 Y HN 0.489 nan 8.280 nan 0.000 0.504 289 E N -0.491 119.905 120.200 0.328 0.000 2.106 289 E HA -0.213 4.137 4.350 0.000 0.000 0.192 289 E C 2.186 178.843 176.600 0.095 0.000 0.984 289 E CA 1.378 57.964 56.400 0.309 0.000 0.806 289 E CB -0.208 29.778 29.700 0.476 0.000 0.750 289 E HN 0.553 nan 8.360 nan 0.000 0.458 290 M N 0.105 119.717 119.600 0.020 0.000 2.159 290 M HA -0.170 4.310 4.480 0.000 0.000 0.263 290 M C 2.099 178.262 176.300 -0.230 0.000 1.063 290 M CA 1.247 56.429 55.300 -0.197 0.000 1.110 290 M CB -0.068 32.543 32.600 0.018 0.000 1.374 290 M HN 0.239 nan 8.290 nan 0.000 0.411 291 L N -2.327 118.747 121.223 -0.248 0.000 2.127 291 L HA -0.110 4.230 4.340 0.000 0.000 0.203 291 L C 1.690 178.257 176.870 -0.505 0.000 1.080 291 L CA 1.116 55.693 54.840 -0.438 0.000 0.768 291 L CB -0.407 41.233 42.059 -0.698 0.000 0.924 291 L HN 0.246 nan 8.230 nan 0.000 0.444 292 Y N -0.848 119.285 120.300 -0.278 0.000 2.458 292 Y HA 0.246 4.796 4.550 0.000 0.000 0.254 292 Y C 1.826 177.628 175.900 -0.163 0.000 1.120 292 Y CA 0.325 58.253 58.100 -0.287 0.000 1.282 292 Y CB 0.813 38.942 38.460 -0.552 0.000 1.109 292 Y HN 0.249 nan 8.280 nan 0.000 0.526 293 G N 0.735 109.533 108.800 -0.003 0.000 2.195 293 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 293 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 293 G C -0.230 174.678 174.900 0.015 0.000 0.984 293 G CA 0.196 45.281 45.100 -0.024 0.000 0.633 293 G HN 0.233 nan 8.290 nan 0.000 0.525 294 L N 0.617 121.895 121.223 0.091 0.000 2.415 294 L HA 0.526 4.866 4.340 0.000 0.000 0.256 294 L C -2.231 174.787 176.870 0.246 0.000 1.010 294 L CA -2.459 52.416 54.840 0.058 0.000 0.826 294 L CB 2.768 44.810 42.059 -0.028 0.000 1.405 294 L HN -0.135 nan 8.230 nan 0.000 0.410 295 P HA 0.168 nan 4.420 nan 0.000 0.272 295 P C -2.697 174.644 177.300 0.068 0.000 1.230 295 P CA -1.377 61.893 63.100 0.282 0.000 0.788 295 P CB -0.393 31.528 31.700 0.368 0.000 0.949 296 P HA 0.064 nan 4.420 nan 0.000 0.271 296 P C -0.083 176.992 177.300 -0.374 0.000 1.216 296 P CA 0.194 62.610 63.100 -1.139 0.000 0.776 296 P CB -0.042 30.703 31.700 -1.593 0.000 0.881 297 F N -2.512 117.391 119.950 -0.078 0.000 2.840 297 F HA -0.264 4.263 4.527 -0.000 0.000 0.310 297 F C 0.717 176.567 175.800 0.084 0.000 0.688 297 F CA 0.020 58.043 58.000 0.038 0.000 1.286 297 F CB -2.713 36.339 39.000 0.086 0.000 1.612 297 F HN 0.260 nan 8.300 nan 0.000 0.335 298 Y N 2.184 122.551 120.300 0.112 0.000 2.702 298 Y HA 0.348 4.898 4.550 0.000 0.000 0.336 298 Y C 0.419 176.354 175.900 0.059 0.000 1.235 298 Y CA 0.764 58.919 58.100 0.092 0.000 1.492 298 Y CB 0.796 39.295 38.460 0.066 0.000 1.308 298 Y HN 0.095 nan 8.280 nan 0.000 0.589 299 S N 5.074 120.178 115.700 -0.993 0.000 2.541 299 S HA 0.295 4.765 4.470 0.000 0.000 0.271 299 S C 0.580 174.523 174.600 -1.094 0.000 1.133 299 S CA -0.708 56.986 58.200 -0.844 0.000 0.876 299 S CB 1.399 64.384 63.200 -0.358 0.000 1.105 299 S HN 0.910 nan 8.310 nan 0.000 0.470 300 R N 2.414 122.506 120.500 -0.680 0.000 2.139 300 R HA -0.090 4.250 4.340 0.000 0.000 0.243 300 R C 0.412 176.451 176.300 -0.435 0.000 1.145 300 R CA 1.373 57.206 56.100 -0.444 0.000 0.976 300 R CB -0.148 29.900 30.300 -0.420 0.000 0.866 300 R HN 0.582 nan 8.270 nan 0.000 0.449 301 N N 0.207 118.673 118.700 -0.391 0.000 2.439 301 N HA 0.014 4.754 4.740 0.000 0.000 0.249 301 N C -0.159 175.249 175.510 -0.170 0.000 1.003 301 N CA 0.134 53.100 53.050 -0.140 0.000 0.942 301 N CB 1.693 40.132 38.487 -0.080 0.000 1.115 301 N HN 0.015 nan 8.380 nan 0.000 0.505 302 T N 2.505 116.971 114.554 -0.147 0.000 2.746 302 T HA -0.116 4.234 4.350 0.000 0.000 0.267 302 T C 1.804 176.168 174.700 -0.561 0.000 1.039 302 T CA 1.713 63.589 62.100 -0.374 0.000 1.142 302 T CB -0.129 68.523 68.868 -0.360 0.000 0.866 302 T HN 0.677 nan 8.240 nan 0.000 0.444 303 A N 1.642 124.262 122.820 -0.333 0.000 1.908 303 A HA -0.179 4.141 4.320 0.000 0.000 0.218 303 A C 2.221 179.729 177.584 -0.126 0.000 1.181 303 A CA 1.739 53.644 52.037 -0.220 0.000 0.627 303 A CB -0.587 18.362 19.000 -0.085 0.000 0.818 303 A HN 0.573 nan 8.150 nan 0.000 0.445 304 E N -1.154 118.981 120.200 -0.109 0.000 2.077 304 E HA -0.223 4.127 4.350 0.000 0.000 0.193 304 E C 2.045 178.612 176.600 -0.055 0.000 0.989 304 E CA 1.435 57.794 56.400 -0.068 0.000 0.800 304 E CB -0.246 29.404 29.700 -0.083 0.000 0.746 304 E HN 0.746 nan 8.360 nan 0.000 0.452 305 M N -0.011 119.518 119.600 -0.118 0.000 2.117 305 M HA -0.208 4.272 4.480 0.000 0.000 0.262 305 M C 1.779 178.157 176.300 0.131 0.000 1.065 305 M CA 1.631 56.917 55.300 -0.024 0.000 1.114 305 M CB -0.108 32.436 32.600 -0.093 0.000 1.361 305 M HN 0.180 nan 8.290 nan 0.000 0.408 306 Y N -0.417 119.867 120.300 -0.026 0.000 2.181 306 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 306 Y C 2.308 178.156 175.900 -0.086 0.000 1.146 306 Y CA 0.652 58.718 58.100 -0.057 0.000 1.164 306 Y CB -0.441 37.982 38.460 -0.062 0.000 0.982 306 Y HN 0.327 nan 8.280 nan 0.000 0.515 307 D N 0.300 120.760 120.400 0.100 0.000 2.133 307 D HA -0.177 4.463 4.640 0.000 0.000 0.195 307 D C 1.639 177.934 176.300 -0.007 0.000 0.997 307 D CA 1.378 55.392 54.000 0.024 0.000 0.840 307 D CB -0.259 40.550 40.800 0.015 0.000 0.947 307 D HN 0.198 nan 8.370 nan 0.000 0.452 308 N N -0.055 118.653 118.700 0.014 0.000 2.084 308 N HA -0.100 4.640 4.740 0.000 0.000 0.190 308 N C 2.101 177.460 175.510 -0.252 0.000 1.030 308 N CA 0.595 53.659 53.050 0.023 0.000 0.849 308 N CB -0.411 38.183 38.487 0.178 0.000 1.012 308 N HN 0.323 nan 8.380 nan 0.000 0.423 309 I N 0.945 121.308 120.570 -0.345 0.000 2.151 309 I HA -0.265 3.905 4.170 0.000 0.000 0.243 309 I C 1.990 177.803 176.117 -0.507 0.000 1.080 309 I CA 1.055 61.917 61.300 -0.729 0.000 1.339 309 I CB -0.186 37.670 38.000 -0.240 0.000 1.039 309 I HN 0.073 nan 8.210 nan 0.000 0.409 310 L N -0.125 120.946 121.223 -0.254 0.000 2.095 310 L HA -0.106 4.234 4.340 0.000 0.000 0.204 310 L C 1.714 178.521 176.870 -0.105 0.000 1.080 310 L CA 1.150 55.896 54.840 -0.156 0.000 0.759 310 L CB -0.350 41.649 42.059 -0.101 0.000 0.914 310 L HN 0.331 nan 8.230 nan 0.000 0.439 311 N N -1.191 117.457 118.700 -0.087 0.000 2.193 311 N HA 0.050 4.790 4.740 0.000 0.000 0.210 311 N C 0.223 175.737 175.510 0.008 0.000 1.215 311 N CA 0.119 53.153 53.050 -0.027 0.000 0.901 311 N CB 0.954 39.434 38.487 -0.012 0.000 1.060 311 N HN 0.149 nan 8.380 nan 0.000 0.508 312 K N 2.967 123.378 120.400 0.018 0.000 2.234 312 K HA 0.293 4.613 4.320 0.000 0.000 0.277 312 K C -2.552 174.165 176.600 0.196 0.000 1.038 312 K CA -1.702 54.653 56.287 0.113 0.000 0.888 312 K CB 1.300 33.907 32.500 0.179 0.000 1.091 312 K HN -0.173 nan 8.250 nan 0.000 0.467 313 P HA -0.090 nan 4.420 nan 0.000 0.266 313 P C -0.452 176.987 177.300 0.231 0.000 1.195 313 P CA -0.403 62.801 63.100 0.172 0.000 0.768 313 P CB 0.413 32.175 31.700 0.104 0.000 0.838 314 L N 3.328 124.694 121.223 0.238 0.000 2.513 314 L HA 0.006 4.346 4.340 0.000 0.000 0.272 314 L C 0.221 177.121 176.870 0.050 0.000 1.187 314 L CA 1.023 55.943 54.840 0.133 0.000 0.895 314 L CB -0.389 41.734 42.059 0.107 0.000 1.147 314 L HN 0.305 nan 8.230 nan 0.000 0.483 315 Q N 5.761 125.556 119.800 -0.008 0.000 2.333 315 Q HA 0.506 4.846 4.340 0.000 0.000 0.268 315 Q C -1.323 174.631 176.000 -0.077 0.000 1.007 315 Q CA -0.449 55.339 55.803 -0.026 0.000 0.810 315 Q CB 1.882 30.603 28.738 -0.028 0.000 1.264 315 Q HN 0.610 nan 8.270 nan 0.000 0.452 316 L N 3.356 124.538 121.223 -0.067 0.000 2.294 316 L HA 0.429 4.769 4.340 0.000 0.000 0.283 316 L C 0.037 176.827 176.870 -0.133 0.000 1.015 316 L CA -0.655 54.112 54.840 -0.121 0.000 0.831 316 L CB 0.916 42.997 42.059 0.037 0.000 1.217 316 L HN 0.398 nan 8.230 nan 0.000 0.420 317 K N 3.100 123.296 120.400 -0.341 0.000 2.286 317 K HA 0.180 4.500 4.320 0.000 0.000 0.256 317 K C -2.075 174.569 176.600 0.074 0.000 0.999 317 K CA -1.293 54.909 56.287 -0.142 0.000 0.908 317 K CB 0.127 32.498 32.500 -0.215 0.000 0.981 317 K HN 0.252 nan 8.250 nan 0.000 0.500 318 P HA 0.038 nan 4.420 nan 0.000 0.288 318 P C -0.612 176.740 177.300 0.088 0.000 1.291 318 P CA -0.223 62.916 63.100 0.065 0.000 0.766 318 P CB 0.354 32.073 31.700 0.031 0.000 1.242 319 N N -2.658 116.063 118.700 0.035 0.000 2.901 319 N HA -0.145 4.595 4.740 0.000 0.000 0.248 319 N C -0.233 175.250 175.510 -0.046 0.000 1.044 319 N CA 0.984 54.034 53.050 0.000 0.000 0.847 319 N CB -1.909 36.579 38.487 0.001 0.000 1.127 319 N HN 0.496 nan 8.380 nan 0.000 0.562 320 I N -2.803 117.745 120.570 -0.037 0.000 2.892 320 I HA 0.600 4.770 4.170 0.000 0.000 0.306 320 I C 0.910 177.017 176.117 -0.016 0.000 1.078 320 I CA -0.751 60.504 61.300 -0.075 0.000 1.032 320 I CB 1.997 39.890 38.000 -0.177 0.000 1.229 320 I HN 0.016 nan 8.210 nan 0.000 0.435 321 T N 0.244 114.801 114.554 0.005 0.000 2.802 321 T HA 0.168 4.518 4.350 0.000 0.000 0.305 321 T C 0.872 175.601 174.700 0.047 0.000 1.053 321 T CA -0.283 61.838 62.100 0.035 0.000 1.058 321 T CB 0.463 69.370 68.868 0.066 0.000 0.988 321 T HN 0.707 nan 8.240 nan 0.000 0.539 322 N N 1.080 119.810 118.700 0.051 0.000 2.094 322 N HA -0.118 4.622 4.740 0.000 0.000 0.191 322 N C 2.173 177.749 175.510 0.110 0.000 1.023 322 N CA 1.548 54.638 53.050 0.066 0.000 0.857 322 N CB -0.868 37.645 38.487 0.043 0.000 1.013 322 N HN 0.659 nan 8.380 nan 0.000 0.426 323 S N 0.567 116.345 115.700 0.130 0.000 2.383 323 S HA -0.012 4.458 4.470 0.000 0.000 0.227 323 S C 2.072 176.812 174.600 0.233 0.000 1.026 323 S CA 0.996 59.333 58.200 0.228 0.000 0.981 323 S CB -0.257 63.086 63.200 0.238 0.000 0.818 323 S HN 0.521 nan 8.310 nan 0.000 0.472 324 A N 2.124 125.010 122.820 0.109 0.000 1.877 324 A HA -0.107 4.213 4.320 0.000 0.000 0.216 324 A C 2.139 179.609 177.584 -0.190 0.000 1.186 324 A CA 1.201 53.073 52.037 -0.276 0.000 0.620 324 A CB -0.473 18.378 19.000 -0.248 0.000 0.822 324 A HN 0.412 nan 8.150 nan 0.000 0.443 325 R N -1.418 119.063 120.500 -0.033 0.000 2.083 325 R HA -0.179 4.161 4.340 0.000 0.000 0.237 325 R C 2.350 178.674 176.300 0.040 0.000 1.137 325 R CA 1.545 57.653 56.100 0.013 0.000 0.951 325 R CB -0.681 29.654 30.300 0.058 0.000 0.851 325 R HN 0.751 nan 8.270 nan 0.000 0.434 326 H N 0.817 119.905 119.070 0.029 0.000 2.353 326 H HA -0.104 4.452 4.556 0.000 0.000 0.300 326 H C 2.098 177.458 175.328 0.052 0.000 1.090 326 H CA 1.525 57.629 56.048 0.093 0.000 1.327 326 H CB 0.091 29.958 29.762 0.175 0.000 1.383 326 H HN 0.082 nan 8.280 nan 0.000 0.508 327 L N 1.095 122.303 121.223 -0.025 0.000 2.012 327 L HA -0.167 4.173 4.340 0.000 0.000 0.210 327 L C 2.545 179.242 176.870 -0.287 0.000 1.073 327 L CA 1.396 55.960 54.840 -0.461 0.000 0.748 327 L CB -0.935 40.679 42.059 -0.742 0.000 0.891 327 L HN 0.243 nan 8.230 nan 0.000 0.431 328 L N -0.804 120.280 121.223 -0.231 0.000 2.083 328 L HA -0.214 4.127 4.340 0.000 0.000 0.209 328 L C 2.505 179.314 176.870 -0.102 0.000 1.083 328 L CA 1.430 56.182 54.840 -0.147 0.000 0.752 328 L CB -0.624 41.392 42.059 -0.072 0.000 0.899 328 L HN 0.356 nan 8.230 nan 0.000 0.433 329 E N -0.016 120.127 120.200 -0.094 0.000 2.118 329 E HA -0.197 4.153 4.350 0.000 0.000 0.195 329 E C 2.187 178.735 176.600 -0.086 0.000 0.992 329 E CA 1.150 57.502 56.400 -0.080 0.000 0.804 329 E CB -0.273 29.365 29.700 -0.103 0.000 0.741 329 E HN 0.581 nan 8.360 nan 0.000 0.458 330 G N 0.704 109.422 108.800 -0.136 0.000 2.396 330 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 330 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 330 G C 1.532 176.431 174.900 -0.003 0.000 1.166 330 G CA 0.182 45.234 45.100 -0.079 0.000 0.793 330 G HN 0.071 nan 8.290 nan 0.000 0.533 331 L N -0.155 121.051 121.223 -0.027 0.000 2.217 331 L HA 0.204 4.544 4.340 0.000 0.000 0.211 331 L C 1.917 178.809 176.870 0.036 0.000 1.107 331 L CA 0.394 55.258 54.840 0.041 0.000 0.783 331 L CB -0.095 41.969 42.059 0.009 0.000 0.919 331 L HN 0.123 nan 8.230 nan 0.000 0.442 332 L N -0.300 120.882 121.223 -0.068 0.000 2.728 332 L HA 0.129 4.469 4.340 0.000 0.000 0.235 332 L C 0.344 177.344 176.870 0.218 0.000 1.197 332 L CA -0.346 54.391 54.840 -0.172 0.000 0.992 332 L CB -0.106 41.724 42.059 -0.382 0.000 1.263 332 L HN 0.181 nan 8.230 nan 0.000 0.484 333 Q N 1.144 121.091 119.800 0.244 0.000 2.274 333 Q HA -0.004 4.336 4.340 0.000 0.000 0.280 333 Q C 0.835 177.058 176.000 0.372 0.000 1.047 333 Q CA 0.455 56.407 55.803 0.249 0.000 0.907 333 Q CB 1.191 30.025 28.738 0.159 0.000 1.171 333 Q HN 0.343 nan 8.270 nan 0.000 0.381 334 K N 1.051 121.619 120.400 0.280 0.000 2.103 334 K HA -0.091 4.229 4.320 0.000 0.000 0.204 334 K C 0.402 177.015 176.600 0.022 0.000 1.052 334 K CA 0.578 56.955 56.287 0.150 0.000 0.945 334 K CB 0.256 32.795 32.500 0.066 0.000 0.722 334 K HN 0.465 nan 8.250 nan 0.000 0.443 335 D N 1.408 121.832 120.400 0.040 0.000 2.352 335 D HA -0.010 4.630 4.640 0.000 0.000 0.245 335 D C 0.997 177.317 176.300 0.034 0.000 1.224 335 D CA -0.198 53.801 54.000 -0.001 0.000 0.879 335 D CB 0.716 41.517 40.800 0.002 0.000 1.057 335 D HN 0.132 nan 8.370 nan 0.000 0.491 336 R N 1.703 122.209 120.500 0.010 0.000 2.159 336 R HA -0.167 4.173 4.340 0.000 0.000 0.237 336 R C 1.388 177.724 176.300 0.060 0.000 1.131 336 R CA 1.727 57.859 56.100 0.052 0.000 0.982 336 R CB -1.003 29.308 30.300 0.018 0.000 0.868 336 R HN 0.412 nan 8.270 nan 0.000 0.453 337 T N -1.680 112.891 114.554 0.028 0.000 3.072 337 T HA 0.058 4.408 4.350 0.000 0.000 0.266 337 T C 1.376 176.101 174.700 0.041 0.000 1.127 337 T CA 0.739 62.857 62.100 0.030 0.000 1.107 337 T CB 0.083 68.955 68.868 0.008 0.000 0.910 337 T HN 0.394 nan 8.240 nan 0.000 0.513 338 K N 0.021 120.451 120.400 0.050 0.000 2.374 338 K HA 0.270 4.590 4.320 0.000 0.000 0.202 338 K C 0.875 177.518 176.600 0.071 0.000 1.040 338 K CA -0.428 55.890 56.287 0.052 0.000 1.085 338 K CB 0.643 33.170 32.500 0.045 0.000 0.873 338 K HN 0.237 nan 8.250 nan 0.000 0.539 339 R N 1.815 122.375 120.500 0.100 0.000 2.490 339 R HA 0.106 4.446 4.340 0.000 0.000 0.280 339 R C -0.336 176.025 176.300 0.102 0.000 1.077 339 R CA -0.463 55.718 56.100 0.134 0.000 1.065 339 R CB 0.403 30.830 30.300 0.213 0.000 1.003 339 R HN -0.055 nan 8.270 nan 0.000 0.470 340 L N 4.360 125.625 121.223 0.071 0.000 2.559 340 L HA 0.102 4.442 4.340 0.000 0.000 0.274 340 L C 1.073 177.902 176.870 -0.068 0.000 1.205 340 L CA 2.212 57.057 54.840 0.007 0.000 0.907 340 L CB 0.778 42.831 42.059 -0.010 0.000 1.153 340 L HN 0.979 nan 8.230 nan 0.000 0.490 341 G N 2.631 111.354 108.800 -0.128 0.000 2.213 341 G HA2 -0.265 3.695 3.960 0.000 0.000 0.226 341 G HA3 -0.265 3.695 3.960 0.000 0.000 0.226 341 G C 0.926 175.872 174.900 0.078 0.000 0.992 341 G CA 0.317 45.293 45.100 -0.208 0.000 0.632 341 G HN 1.209 nan 8.290 nan 0.000 0.511 342 A N 0.072 122.952 122.820 0.100 0.000 1.972 342 A HA 0.350 4.670 4.320 0.000 0.000 0.219 342 A C 2.408 180.041 177.584 0.081 0.000 1.169 342 A CA 3.098 55.203 52.037 0.114 0.000 0.635 342 A CB -0.613 18.441 19.000 0.090 0.000 0.810 342 A HN 1.636 nan 8.150 nan 0.000 0.446 343 K N -1.127 119.305 120.400 0.053 0.000 2.121 343 K HA 0.058 4.378 4.320 0.000 0.000 0.203 343 K C 1.094 177.720 176.600 0.044 0.000 1.041 343 K CA 1.297 57.608 56.287 0.041 0.000 0.969 343 K CB -0.200 32.316 32.500 0.026 0.000 0.799 343 K HN 0.398 nan 8.250 nan 0.000 0.456 344 D N -0.289 120.129 120.400 0.031 0.000 2.571 344 D HA 0.165 4.805 4.640 0.000 0.000 0.239 344 D C -0.491 175.840 176.300 0.051 0.000 1.267 344 D CA 0.097 54.116 54.000 0.031 0.000 0.823 344 D CB 0.219 41.018 40.800 -0.003 0.000 1.056 344 D HN 0.447 nan 8.370 nan 0.000 0.494 345 D N -0.232 120.227 120.400 0.099 0.000 3.608 345 D HA -0.347 4.293 4.640 0.000 0.000 0.152 345 D C 0.904 177.218 176.300 0.022 0.000 0.971 345 D CA 1.313 55.458 54.000 0.241 0.000 1.072 345 D CB -0.909 40.149 40.800 0.430 0.000 0.507 345 D HN 0.124 nan 8.370 nan 0.000 0.520 346 F N -0.022 119.965 119.950 0.061 0.000 2.202 346 F HA -0.080 4.447 4.527 0.000 0.000 0.301 346 F C 2.251 177.877 175.800 -0.289 0.000 1.082 346 F CA 1.845 59.741 58.000 -0.175 0.000 1.313 346 F CB -0.278 38.757 39.000 0.058 0.000 1.024 346 F HN 0.219 nan 8.300 nan 0.000 0.495 347 M N 0.347 119.766 119.600 -0.301 0.000 2.202 347 M HA -0.215 4.265 4.480 0.000 0.000 0.262 347 M C 1.992 178.072 176.300 -0.366 0.000 1.063 347 M CA 1.493 56.561 55.300 -0.387 0.000 1.097 347 M CB -1.333 31.172 32.600 -0.159 0.000 1.382 347 M HN 0.311 nan 8.290 nan 0.000 0.413 348 E N -0.356 119.670 120.200 -0.290 0.000 2.152 348 E HA -0.132 4.218 4.350 0.000 0.000 0.192 348 E C 1.940 178.423 176.600 -0.195 0.000 0.983 348 E CA 0.885 57.167 56.400 -0.197 0.000 0.818 348 E CB -0.032 29.573 29.700 -0.157 0.000 0.758 348 E HN 0.362 nan 8.360 nan 0.000 0.467 349 I N 1.196 121.523 120.570 -0.404 0.000 2.339 349 I HA -0.179 3.991 4.170 0.000 0.000 0.245 349 I C 2.332 178.304 176.117 -0.240 0.000 1.096 349 I CA 1.047 62.181 61.300 -0.275 0.000 1.408 349 I CB -0.148 37.562 38.000 -0.483 0.000 1.092 349 I HN -0.101 nan 8.210 nan 0.000 0.423 350 K N 0.400 120.275 120.400 -0.876 0.000 2.074 350 K HA -0.167 4.153 4.320 0.000 0.000 0.209 350 K C 1.843 178.301 176.600 -0.236 0.000 1.048 350 K CA 1.899 57.531 56.287 -1.093 0.000 0.926 350 K CB -0.037 31.396 32.500 -1.778 0.000 0.713 350 K HN 0.243 nan 8.250 nan 0.000 0.444 351 S N -0.161 115.435 115.700 -0.174 0.000 2.593 351 S HA -0.011 4.459 4.470 0.000 0.000 0.217 351 S C 0.279 174.940 174.600 0.102 0.000 0.966 351 S CA -0.340 57.853 58.200 -0.010 0.000 0.914 351 S CB -0.167 62.988 63.200 -0.074 0.000 0.776 351 S HN 0.358 nan 8.310 nan 0.000 0.523 352 H N 2.301 121.450 119.070 0.133 0.000 2.897 352 H HA 0.042 4.598 4.556 0.000 0.000 0.347 352 H C 1.616 177.063 175.328 0.199 0.000 1.068 352 H CA 0.558 56.717 56.048 0.185 0.000 1.426 352 H CB 1.078 30.997 29.762 0.261 0.000 1.410 352 H HN 0.134 nan 8.280 nan 0.000 0.597 353 V N 3.802 123.627 119.914 -0.149 0.000 2.568 353 V HA -0.239 3.881 4.120 0.000 0.000 0.253 353 V C 2.217 178.411 176.094 0.167 0.000 1.072 353 V CA 1.787 64.086 62.300 -0.001 0.000 1.084 353 V CB -1.323 30.424 31.823 -0.128 0.000 0.676 353 V HN 0.660 nan 8.190 nan 0.000 0.469 354 F N 1.480 121.585 119.950 0.259 0.000 2.192 354 F HA -0.063 4.465 4.527 0.000 0.000 0.301 354 F C 1.702 177.374 175.800 -0.212 0.000 1.079 354 F CA 1.543 59.502 58.000 -0.070 0.000 1.303 354 F CB -0.299 38.509 39.000 -0.319 0.000 1.024 354 F HN 0.228 nan 8.300 nan 0.000 0.494 355 F N -0.972 119.082 119.950 0.173 0.000 2.641 355 F HA 0.138 4.665 4.527 0.000 0.000 0.302 355 F C 1.995 177.824 175.800 0.049 0.000 1.098 355 F CA -0.068 57.973 58.000 0.068 0.000 1.318 355 F CB -0.342 38.895 39.000 0.394 0.000 1.035 355 F HN -0.227 nan 8.300 nan 0.000 0.551 356 S N 0.676 116.463 115.700 0.145 0.000 2.387 356 S HA -0.178 4.293 4.470 0.000 0.000 0.230 356 S C 1.937 176.560 174.600 0.038 0.000 1.035 356 S CA 1.211 59.470 58.200 0.098 0.000 1.014 356 S CB -0.274 62.946 63.200 0.033 0.000 0.836 356 S HN 0.422 nan 8.310 nan 0.000 0.466 357 L N 1.028 122.230 121.223 -0.035 0.000 2.552 357 L HA 0.114 4.454 4.340 0.000 0.000 0.227 357 L C 0.009 176.816 176.870 -0.104 0.000 1.146 357 L CA 0.057 54.854 54.840 -0.070 0.000 0.858 357 L CB -0.285 41.711 42.059 -0.105 0.000 0.969 357 L HN 0.228 nan 8.230 nan 0.000 0.451 358 I N 1.395 121.871 120.570 -0.157 0.000 2.396 358 I HA 0.004 4.174 4.170 0.000 0.000 0.289 358 I C 0.378 176.287 176.117 -0.347 0.000 1.056 358 I CA 0.197 61.267 61.300 -0.384 0.000 1.365 358 I CB 0.523 38.008 38.000 -0.860 0.000 1.407 358 I HN 0.094 nan 8.210 nan 0.000 0.509 359 N N 6.463 125.035 118.700 -0.214 0.000 2.439 359 N HA 0.014 4.755 4.740 0.000 0.000 0.243 359 N C 0.591 176.061 175.510 -0.067 0.000 1.088 359 N CA -0.207 52.803 53.050 -0.066 0.000 0.940 359 N CB 0.439 38.923 38.487 -0.005 0.000 1.180 359 N HN 0.442 nan 8.380 nan 0.000 0.505 360 W N 2.016 123.357 121.300 0.069 0.000 2.392 360 W HA -0.101 4.559 4.660 0.000 0.000 0.279 360 W C 1.655 178.231 176.519 0.096 0.000 1.225 360 W CA 0.359 57.763 57.345 0.099 0.000 1.233 360 W CB 0.194 29.735 29.460 0.134 0.000 1.122 360 W HN 0.519 nan 8.180 nan 0.000 0.561 361 D N -0.044 120.513 120.400 0.261 0.000 2.097 361 D HA -0.180 4.460 4.640 0.000 0.000 0.197 361 D C 1.350 177.711 176.300 0.101 0.000 0.984 361 D CA 1.475 55.571 54.000 0.160 0.000 0.826 361 D CB -1.018 39.854 40.800 0.119 0.000 0.973 361 D HN 0.097 nan 8.370 nan 0.000 0.460 362 D N 0.295 120.742 120.400 0.079 0.000 2.144 362 D HA -0.089 4.551 4.640 0.000 0.000 0.199 362 D C 2.178 178.522 176.300 0.073 0.000 0.984 362 D CA 0.227 54.261 54.000 0.057 0.000 0.834 362 D CB -0.303 40.522 40.800 0.040 0.000 0.955 362 D HN 0.112 nan 8.370 nan 0.000 0.465 363 L N 0.492 121.757 121.223 0.070 0.000 1.994 363 L HA -0.091 4.249 4.340 0.000 0.000 0.208 363 L C 2.117 179.117 176.870 0.217 0.000 1.071 363 L CA 1.403 56.300 54.840 0.095 0.000 0.745 363 L CB -0.277 41.752 42.059 -0.050 0.000 0.892 363 L HN -0.027 nan 8.230 nan 0.000 0.431 364 I N -0.253 120.431 120.570 0.190 0.000 2.493 364 I HA -0.210 3.960 4.170 0.000 0.000 0.254 364 I C 1.345 177.372 176.117 -0.150 0.000 1.160 364 I CA 0.801 62.136 61.300 0.058 0.000 1.445 364 I CB -0.449 37.591 38.000 0.067 0.000 1.086 364 I HN 0.340 nan 8.210 nan 0.000 0.433 365 N N 1.762 120.427 118.700 -0.059 0.000 2.370 365 N HA 0.010 4.750 4.740 0.000 0.000 0.198 365 N C -0.165 175.301 175.510 -0.073 0.000 1.156 365 N CA 0.159 53.155 53.050 -0.090 0.000 0.839 365 N CB 0.210 38.672 38.487 -0.041 0.000 0.989 365 N HN 0.273 nan 8.380 nan 0.000 0.468 366 K N 0.275 120.644 120.400 -0.052 0.000 3.077 366 K HA -0.226 4.095 4.320 0.000 0.000 0.264 366 K C 0.888 177.537 176.600 0.081 0.000 1.008 366 K CA 0.504 56.770 56.287 -0.034 0.000 0.740 366 K CB -0.767 31.563 32.500 -0.283 0.000 1.273 366 K HN 0.271 nan 8.250 nan 0.000 0.477 367 K N 0.796 121.253 120.400 0.096 0.000 2.323 367 K HA 0.114 4.434 4.320 0.000 0.000 0.197 367 K C 0.453 177.124 176.600 0.119 0.000 1.043 367 K CA 0.065 56.404 56.287 0.087 0.000 0.997 367 K CB 0.366 32.897 32.500 0.051 0.000 0.807 367 K HN 0.241 nan 8.250 nan 0.000 0.497 368 I N 3.373 124.052 120.570 0.182 0.000 2.421 368 I HA -0.015 4.155 4.170 0.000 0.000 0.291 368 I C -0.268 175.983 176.117 0.223 0.000 1.089 368 I CA -0.127 61.291 61.300 0.197 0.000 1.354 368 I CB 1.017 39.185 38.000 0.280 0.000 1.413 368 I HN 0.021 nan 8.210 nan 0.000 0.513 369 T N 7.965 122.555 114.554 0.061 0.000 2.829 369 T HA 0.110 4.460 4.350 0.000 0.000 0.293 369 T C -2.034 172.516 174.700 -0.250 0.000 0.970 369 T CA -0.855 61.220 62.100 -0.043 0.000 1.168 369 T CB -0.117 68.708 68.868 -0.072 0.000 0.911 369 T HN 0.343 nan 8.240 nan 0.000 0.535 370 P HA 0.116 nan 4.420 nan 0.000 0.268 370 P C -1.699 175.171 177.300 -0.716 0.000 1.208 370 P CA -1.261 61.310 63.100 -0.881 0.000 0.777 370 P CB 0.005 31.307 31.700 -0.663 0.000 0.875 371 P HA -0.023 nan 4.420 nan 0.000 0.219 371 P C -0.147 176.993 177.300 -0.267 0.000 1.150 371 P CA 1.174 63.954 63.100 -0.534 0.000 0.814 371 P CB 0.099 31.424 31.700 -0.625 0.000 0.787 372 F N 0.114 119.817 119.950 -0.413 0.000 2.547 372 F HA 0.441 4.968 4.527 0.000 0.000 0.316 372 F C -0.901 174.757 175.800 -0.237 0.000 1.121 372 F CA -1.529 56.302 58.000 -0.281 0.000 0.911 372 F CB 1.266 40.105 39.000 -0.267 0.000 1.179 372 F HN -0.330 nan 8.300 nan 0.000 0.443 373 N N 7.332 125.519 118.700 -0.855 0.000 2.501 373 N HA 0.428 5.168 4.740 0.000 0.000 0.245 373 N C -2.711 172.172 175.510 -1.046 0.000 0.974 373 N CA -1.835 50.774 53.050 -0.736 0.000 0.941 373 N CB 1.154 39.403 38.487 -0.397 0.000 1.122 373 N HN 0.264 nan 8.380 nan 0.000 0.507 374 P HA -0.001 nan 4.420 nan 0.000 0.266 374 P C -0.500 176.653 177.300 -0.245 0.000 1.195 374 P CA -0.159 62.635 63.100 -0.510 0.000 0.768 374 P CB 0.484 32.096 31.700 -0.146 0.000 0.838 375 N N 2.142 120.784 118.700 -0.095 0.000 3.111 375 N HA 0.119 4.859 4.740 0.000 0.000 0.302 375 N C -0.631 174.873 175.510 -0.010 0.000 1.317 375 N CA 0.122 53.144 53.050 -0.045 0.000 1.151 375 N CB -0.576 37.916 38.487 0.008 0.000 1.456 375 N HN 0.169 nan 8.380 nan 0.000 0.547 376 V N -3.227 116.670 119.914 -0.028 0.000 3.130 376 V HA 0.987 5.107 4.120 0.000 0.000 0.310 376 V C -0.160 175.924 176.094 -0.018 0.000 1.158 376 V CA -1.120 61.175 62.300 -0.010 0.000 1.029 376 V CB 1.348 33.170 31.823 -0.001 0.000 1.057 376 V HN 0.138 nan 8.190 nan 0.000 0.436 377 S N -0.119 115.580 115.700 -0.002 0.000 2.357 377 S HA 0.868 5.338 4.470 0.000 0.000 0.209 377 S C -0.186 174.432 174.600 0.029 0.000 0.981 377 S CA 0.116 58.320 58.200 0.008 0.000 1.106 377 S CB 0.602 63.804 63.200 0.005 0.000 1.266 377 S HN 2.329 nan 8.310 nan 0.000 0.410 378 G N 0.000 108.822 108.800 0.037 0.000 5.446 378 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 378 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 378 G CA 0.000 45.148 45.100 0.079 0.000 0.502 378 G HN 0.000 nan 8.290 nan 0.000 0.925