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 2ic8_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL NA 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.603 176.600 0.006 0.000 1.382 91 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 91 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 92 R N 2.886 123.386 120.500 0.001 0.000 2.664 92 R HA 0.802 5.142 4.340 -0.001 0.000 0.286 92 R C -0.644 175.679 176.300 0.038 0.000 0.967 92 R CA -0.217 55.889 56.100 0.010 0.000 0.933 92 R CB 1.633 31.898 30.300 -0.059 0.000 1.146 92 R HN 0.336 nan 8.270 nan 0.000 0.468 93 A N 2.365 125.255 122.820 0.117 0.000 2.498 93 A HA 0.344 4.663 4.320 -0.001 0.000 0.239 93 A C 0.695 178.340 177.584 0.101 0.000 1.068 93 A CA 0.412 52.546 52.037 0.162 0.000 0.766 93 A CB 0.028 19.239 19.000 0.352 0.000 1.003 93 A HN 0.924 nan 8.150 nan 0.000 0.497 94 G N 1.730 110.585 108.800 0.092 0.000 2.716 94 G HA2 0.371 4.330 3.960 -0.001 0.000 0.251 94 G HA3 0.371 4.330 3.960 -0.001 0.000 0.251 94 G C -0.815 174.189 174.900 0.173 0.000 1.224 94 G CA -0.241 44.912 45.100 0.089 0.000 0.891 94 G HN 0.545 nan 8.290 nan 0.000 0.561 95 P HA -0.135 nan 4.420 nan 0.000 0.215 95 P C 1.993 179.451 177.300 0.262 0.000 1.157 95 P CA 1.225 64.468 63.100 0.239 0.000 0.874 95 P CB -0.007 31.787 31.700 0.157 0.000 0.790 96 V N 0.451 120.489 119.914 0.205 0.000 2.295 96 V HA -0.201 3.919 4.120 -0.001 0.000 0.246 96 V C 2.719 179.050 176.094 0.395 0.000 1.049 96 V CA 2.674 65.121 62.300 0.245 0.000 1.024 96 V CB -2.020 29.919 31.823 0.194 0.000 0.648 96 V HN 0.183 nan 8.190 nan 0.000 0.447 97 T N -0.796 113.951 114.554 0.322 0.000 2.720 97 T HA -0.262 4.087 4.350 -0.001 0.000 0.268 97 T C 1.532 176.595 174.700 0.606 0.000 1.037 97 T CA 1.938 64.274 62.100 0.394 0.000 1.144 97 T CB -0.354 68.600 68.868 0.142 0.000 0.864 97 T HN 0.750 nan 8.240 nan 0.000 0.444 98 W N 1.538 122.972 121.300 0.224 0.000 2.379 98 W HA -0.143 4.517 4.660 -0.001 0.000 0.307 98 W C 1.836 178.422 176.519 0.112 0.000 1.200 98 W CA 0.567 57.993 57.345 0.135 0.000 1.297 98 W CB -0.338 29.167 29.460 0.075 0.000 1.140 98 W HN 0.022 nan 8.180 nan 0.000 0.507 99 V N 1.854 121.748 119.914 -0.033 0.000 2.407 99 V HA -0.351 3.769 4.120 -0.001 0.000 0.248 99 V C 2.298 178.285 176.094 -0.179 0.000 1.055 99 V CA 2.159 64.326 62.300 -0.223 0.000 1.049 99 V CB -0.973 30.822 31.823 -0.045 0.000 0.662 99 V HN 0.233 nan 8.190 nan 0.000 0.455 100 M N -0.110 119.479 119.600 -0.018 0.000 2.086 100 M HA -0.162 4.318 4.480 -0.001 0.000 0.261 100 M C 2.066 178.200 176.300 -0.277 0.000 1.067 100 M CA 2.052 57.248 55.300 -0.174 0.000 1.116 100 M CB -0.555 31.859 32.600 -0.310 0.000 1.348 100 M HN 0.213 nan 8.290 nan 0.000 0.407 101 M N -0.848 118.651 119.600 -0.167 0.000 2.080 101 M HA -0.205 4.274 4.480 -0.001 0.000 0.260 101 M C 2.350 178.467 176.300 -0.305 0.000 1.068 101 M CA 1.929 57.109 55.300 -0.200 0.000 1.109 101 M CB -0.738 31.833 32.600 -0.048 0.000 1.342 101 M HN 0.407 nan 8.290 nan 0.000 0.405 102 I N 0.203 120.487 120.570 -0.477 0.000 2.226 102 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 102 I C 2.525 178.458 176.117 -0.306 0.000 1.100 102 I CA 1.385 62.382 61.300 -0.505 0.000 1.374 102 I CB -0.124 37.381 38.000 -0.826 0.000 1.057 102 I HN 0.255 nan 8.210 nan 0.000 0.413 103 A N -0.264 122.394 122.820 -0.269 0.000 1.908 103 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 103 A C 2.378 179.886 177.584 -0.127 0.000 1.181 103 A CA 1.958 53.889 52.037 -0.176 0.000 0.627 103 A CB -1.388 17.520 19.000 -0.154 0.000 0.818 103 A HN 0.621 nan 8.150 nan 0.000 0.445 104 C N -1.395 117.818 119.300 -0.146 0.000 2.425 104 C HA -0.040 4.420 4.460 -0.001 0.000 0.277 104 C C 2.745 177.708 174.990 -0.046 0.000 1.280 104 C CA 1.032 60.004 59.018 -0.077 0.000 1.744 104 C CB -1.180 26.475 27.740 -0.142 0.000 1.989 104 C HN 0.461 nan 8.230 nan 0.000 0.491 105 V N 0.274 120.122 119.914 -0.110 0.000 2.379 105 V HA -0.146 3.974 4.120 -0.001 0.000 0.245 105 V C 2.407 178.506 176.094 0.009 0.000 1.044 105 V CA 1.751 64.017 62.300 -0.055 0.000 1.036 105 V CB -0.551 31.201 31.823 -0.117 0.000 0.664 105 V HN 0.441 nan 8.190 nan 0.000 0.453 106 V N -0.298 119.584 119.914 -0.053 0.000 2.295 106 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 106 V C 2.428 178.509 176.094 -0.022 0.000 1.049 106 V CA 1.937 64.208 62.300 -0.049 0.000 1.024 106 V CB -0.347 31.423 31.823 -0.088 0.000 0.648 106 V HN 0.401 nan 8.190 nan 0.000 0.447 107 V N -0.785 119.124 119.914 -0.008 0.000 2.343 107 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 107 V C 2.129 178.247 176.094 0.040 0.000 1.051 107 V CA 2.403 64.706 62.300 0.004 0.000 1.036 107 V CB -0.712 31.120 31.823 0.015 0.000 0.654 107 V HN 0.571 nan 8.190 nan 0.000 0.451 108 F N 0.214 120.132 119.950 -0.055 0.000 2.126 108 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 108 F C 2.143 177.921 175.800 -0.038 0.000 1.096 108 F CA 1.760 59.734 58.000 -0.043 0.000 1.255 108 F CB -0.055 38.917 39.000 -0.046 0.000 0.997 108 F HN 0.058 nan 8.300 nan 0.000 0.479 109 I N -0.079 120.502 120.570 0.019 0.000 2.179 109 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 109 I C 2.694 178.741 176.117 -0.116 0.000 1.088 109 I CA 1.114 62.380 61.300 -0.058 0.000 1.357 109 I CB -0.911 37.087 38.000 -0.004 0.000 1.051 109 I HN 0.199 nan 8.210 nan 0.000 0.409 110 A N 0.639 123.403 122.820 -0.093 0.000 1.978 110 A HA -0.238 4.082 4.320 -0.001 0.000 0.220 110 A C 2.317 179.831 177.584 -0.116 0.000 1.170 110 A CA 1.774 53.752 52.037 -0.098 0.000 0.636 110 A CB -0.574 18.372 19.000 -0.091 0.000 0.810 110 A HN 0.379 nan 8.150 nan 0.000 0.448 111 M N -1.114 118.388 119.600 -0.165 0.000 2.200 111 M HA -0.140 4.339 4.480 -0.001 0.000 0.265 111 M C 2.260 178.433 176.300 -0.211 0.000 1.066 111 M CA 1.039 56.230 55.300 -0.182 0.000 1.127 111 M CB -0.259 32.195 32.600 -0.244 0.000 1.379 111 M HN 0.300 nan 8.290 nan 0.000 0.420 112 Q N 0.491 120.113 119.800 -0.297 0.000 2.079 112 Q HA -0.026 4.313 4.340 -0.001 0.000 0.200 112 Q C 1.967 177.894 176.000 -0.122 0.000 0.974 112 Q CA 1.505 57.170 55.803 -0.230 0.000 0.840 112 Q CB -0.494 28.099 28.738 -0.241 0.000 0.898 112 Q HN 0.575 nan 8.270 nan 0.000 0.430 113 I N 0.178 120.685 120.570 -0.106 0.000 2.130 113 I HA -0.235 3.934 4.170 -0.001 0.000 0.232 113 I C 2.092 178.175 176.117 -0.056 0.000 1.064 113 I CA 0.936 62.194 61.300 -0.069 0.000 1.338 113 I CB -0.360 37.601 38.000 -0.064 0.000 1.084 113 I HN 0.081 nan 8.210 nan 0.000 0.404 114 L N 0.533 121.722 121.223 -0.057 0.000 2.376 114 L HA 0.169 4.509 4.340 -0.001 0.000 0.219 114 L C 0.951 177.807 176.870 -0.023 0.000 1.133 114 L CA 0.391 55.210 54.840 -0.035 0.000 0.816 114 L CB -1.241 40.797 42.059 -0.036 0.000 0.933 114 L HN 0.528 nan 8.230 nan 0.000 0.449 115 G N 0.051 108.828 108.800 -0.038 0.000 2.675 115 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.686 115 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.686 115 G C -0.340 174.559 174.900 -0.002 0.000 1.215 115 G CA -0.306 44.780 45.100 -0.023 0.000 0.777 115 G HN 0.040 nan 8.290 nan 0.000 0.638 116 D N 0.186 120.601 120.400 0.024 0.000 2.104 116 D HA -0.107 4.533 4.640 -0.001 0.000 0.194 116 D C 2.497 178.860 176.300 0.104 0.000 0.994 116 D CA 1.642 55.697 54.000 0.091 0.000 0.830 116 D CB 0.023 40.945 40.800 0.203 0.000 0.959 116 D HN 0.416 nan 8.370 nan 0.000 0.452 117 Q N 0.515 120.344 119.800 0.049 0.000 2.029 117 Q HA -0.186 4.154 4.340 -0.001 0.000 0.209 117 Q C 2.084 178.128 176.000 0.074 0.000 0.999 117 Q CA 1.249 57.058 55.803 0.009 0.000 0.857 117 Q CB -0.441 28.270 28.738 -0.045 0.000 0.926 117 Q HN 0.336 nan 8.270 nan 0.000 0.415 118 E N -0.309 119.942 120.200 0.086 0.000 2.049 118 E HA -0.131 4.218 4.350 -0.001 0.000 0.198 118 E C 2.181 178.921 176.600 0.234 0.000 1.007 118 E CA 1.082 57.574 56.400 0.154 0.000 0.809 118 E CB -0.378 29.385 29.700 0.105 0.000 0.749 118 E HN 0.169 nan 8.360 nan 0.000 0.450 119 V N 1.317 121.324 119.914 0.155 0.000 2.332 119 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 119 V C 2.472 178.726 176.094 0.266 0.000 1.055 119 V CA 1.723 64.122 62.300 0.165 0.000 1.038 119 V CB -0.473 31.390 31.823 0.068 0.000 0.651 119 V HN 0.293 nan 8.190 nan 0.000 0.450 120 M N -1.201 118.552 119.600 0.256 0.000 2.279 120 M HA -0.160 4.320 4.480 -0.001 0.000 0.264 120 M C 2.171 178.686 176.300 0.358 0.000 1.062 120 M CA 1.462 56.949 55.300 0.311 0.000 1.099 120 M CB -0.439 32.383 32.600 0.370 0.000 1.394 120 M HN 0.305 nan 8.290 nan 0.000 0.426 121 L N -1.001 120.434 121.223 0.352 0.000 2.079 121 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 121 L C 1.620 178.754 176.870 0.440 0.000 1.081 121 L CA 2.085 57.157 54.840 0.386 0.000 0.752 121 L CB -0.483 41.767 42.059 0.318 0.000 0.896 121 L HN 0.324 nan 8.230 nan 0.000 0.433 122 W N -1.863 119.610 121.300 0.289 0.000 2.630 122 W HA 0.145 4.805 4.660 -0.000 0.000 0.271 122 W C 1.976 178.728 176.519 0.388 0.000 1.244 122 W CA 0.316 57.844 57.345 0.306 0.000 1.353 122 W CB 0.088 29.660 29.460 0.185 0.000 1.080 122 W HN -0.083 nan 8.180 nan 0.000 0.594 123 L N -0.565 120.968 121.223 0.517 0.000 2.638 123 L HA 0.411 4.750 4.340 -0.001 0.000 0.232 123 L C 1.307 178.335 176.870 0.264 0.000 1.099 123 L CA -0.316 54.773 54.840 0.415 0.000 0.883 123 L CB -0.883 41.349 42.059 0.287 0.000 1.136 123 L HN -0.233 nan 8.230 nan 0.000 0.492 124 A N 0.273 123.226 122.820 0.221 0.000 2.406 124 A HA -0.048 4.271 4.320 -0.001 0.000 0.243 124 A C -0.319 177.249 177.584 -0.026 0.000 1.082 124 A CA -0.292 51.776 52.037 0.051 0.000 0.786 124 A CB 0.078 19.042 19.000 -0.060 0.000 1.029 124 A HN 0.335 nan 8.150 nan 0.000 0.495 125 W N 1.853 122.929 121.300 -0.373 0.000 2.257 125 W HA 0.175 4.834 4.660 -0.001 0.000 0.337 125 W C -2.561 173.711 176.519 -0.412 0.000 1.321 125 W CA -1.721 55.375 57.345 -0.415 0.000 1.267 125 W CB -0.035 29.189 29.460 -0.393 0.000 1.187 125 W HN 0.414 nan 8.180 nan 0.000 0.565 126 P HA -0.219 nan 4.420 nan 0.000 0.255 126 P C -0.032 177.087 177.300 -0.301 0.000 1.151 126 P CA 1.023 63.749 63.100 -0.624 0.000 0.767 126 P CB -0.526 30.688 31.700 -0.809 0.000 0.736 127 F N 0.764 120.504 119.950 -0.351 0.000 2.695 127 F HA 0.434 4.961 4.527 -0.001 0.000 0.303 127 F C 0.395 176.097 175.800 -0.162 0.000 1.091 127 F CA -0.327 57.482 58.000 -0.318 0.000 1.300 127 F CB 0.245 38.946 39.000 -0.499 0.000 1.071 127 F HN 0.097 nan 8.300 nan 0.000 0.578 128 D N 0.160 120.308 120.400 -0.420 0.000 2.837 128 D HA 0.211 4.851 4.640 -0.001 0.000 0.220 128 D C -2.353 173.746 176.300 -0.335 0.000 1.236 128 D CA -1.743 52.090 54.000 -0.279 0.000 0.838 128 D CB 2.725 43.382 40.800 -0.240 0.000 1.647 128 D HN -0.359 nan 8.370 nan 0.000 0.486 129 P HA -0.175 nan 4.420 nan 0.000 0.218 129 P C 1.157 178.271 177.300 -0.310 0.000 1.152 129 P CA 2.108 65.053 63.100 -0.258 0.000 0.857 129 P CB 0.046 31.648 31.700 -0.163 0.000 0.787 130 T N -3.060 111.336 114.554 -0.263 0.000 2.996 130 T HA -0.095 4.254 4.350 -0.001 0.000 0.271 130 T C 1.358 175.859 174.700 -0.332 0.000 1.126 130 T CA 1.003 62.959 62.100 -0.241 0.000 1.103 130 T CB -0.822 67.928 68.868 -0.196 0.000 0.870 130 T HN 0.153 nan 8.240 nan 0.000 0.528 131 L N 0.161 121.100 121.223 -0.474 0.000 2.766 131 L HA 0.313 4.652 4.340 -0.001 0.000 0.242 131 L C 2.286 178.742 176.870 -0.690 0.000 1.136 131 L CA -0.240 54.247 54.840 -0.588 0.000 0.933 131 L CB -0.183 41.420 42.059 -0.760 0.000 1.241 131 L HN 0.241 nan 8.230 nan 0.000 0.522 132 K N 0.817 120.795 120.400 -0.702 0.000 2.286 132 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 132 K C 1.103 177.123 176.600 -0.966 0.000 1.045 132 K CA 1.771 57.568 56.287 -0.817 0.000 0.935 132 K CB -0.391 31.590 32.500 -0.865 0.000 0.737 132 K HN 0.271 nan 8.250 nan 0.000 0.460 133 F N 1.567 121.182 119.950 -0.559 0.000 2.641 133 F HA 0.213 4.740 4.527 -0.001 0.000 0.302 133 F C 0.004 175.271 175.800 -0.888 0.000 1.098 133 F CA -0.660 56.860 58.000 -0.800 0.000 1.318 133 F CB 0.461 39.267 39.000 -0.323 0.000 1.035 133 F HN -0.057 nan 8.300 nan 0.000 0.551 134 E N 0.719 120.453 120.200 -0.775 0.000 2.069 134 E HA 0.098 4.447 4.350 -0.001 0.000 0.254 134 E C 0.444 176.417 176.600 -1.044 0.000 1.088 134 E CA -0.369 55.433 56.400 -0.996 0.000 1.017 134 E CB -0.066 28.813 29.700 -1.369 0.000 1.226 134 E HN 0.321 nan 8.360 nan 0.000 0.458 135 F N 0.236 120.081 119.950 -0.176 0.000 2.184 135 F HA -0.246 4.281 4.527 -0.001 0.000 0.301 135 F C 2.034 177.976 175.800 0.237 0.000 1.076 135 F CA 1.176 59.286 58.000 0.184 0.000 1.295 135 F CB -0.558 38.611 39.000 0.282 0.000 1.026 135 F HN 0.621 nan 8.300 nan 0.000 0.494 136 W N 1.059 122.575 121.300 0.360 0.000 2.364 136 W HA -0.113 4.547 4.660 -0.000 0.000 0.281 136 W C 1.920 178.577 176.519 0.230 0.000 1.219 136 W CA 0.768 58.304 57.345 0.318 0.000 1.220 136 W CB -1.251 28.325 29.460 0.192 0.000 1.127 136 W HN -0.156 nan 8.180 nan 0.000 0.556 137 R N -0.322 119.822 120.500 -0.593 0.000 2.193 137 R HA -0.162 4.177 4.340 -0.001 0.000 0.229 137 R C 1.749 177.785 176.300 -0.440 0.000 1.110 137 R CA 1.663 57.443 56.100 -0.535 0.000 0.988 137 R CB -0.870 28.858 30.300 -0.954 0.000 0.871 137 R HN 0.345 nan 8.270 nan 0.000 0.458 138 Y N -1.250 118.845 120.300 -0.342 0.000 2.571 138 Y HA -0.094 4.455 4.550 -0.001 0.000 0.294 138 Y C 1.050 176.752 175.900 -0.331 0.000 1.141 138 Y CA 0.710 58.436 58.100 -0.623 0.000 1.308 138 Y CB 0.196 38.169 38.460 -0.811 0.000 1.002 138 Y HN 0.005 nan 8.280 nan 0.000 0.551 139 F N -3.072 117.050 119.950 0.287 0.000 2.658 139 F HA 0.019 4.546 4.527 -0.001 0.000 0.293 139 F C 2.324 178.077 175.800 -0.079 0.000 0.986 139 F CA 0.584 58.674 58.000 0.149 0.000 1.182 139 F CB -0.804 38.295 39.000 0.165 0.000 0.965 139 F HN -0.171 nan 8.300 nan 0.000 0.659 140 T N -1.601 113.124 114.554 0.285 0.000 2.977 140 T HA -0.251 4.098 4.350 -0.001 0.000 0.271 140 T C 1.585 176.327 174.700 0.071 0.000 1.105 140 T CA 1.862 64.076 62.100 0.190 0.000 1.116 140 T CB -1.142 67.940 68.868 0.356 0.000 0.878 140 T HN 0.582 nan 8.240 nan 0.000 0.509 141 H N 1.288 120.454 119.070 0.159 0.000 2.456 141 H HA 0.352 4.908 4.556 -0.001 0.000 0.296 141 H C 2.162 177.552 175.328 0.103 0.000 1.079 141 H CA 0.858 56.943 56.048 0.061 0.000 1.322 141 H CB -0.779 28.954 29.762 -0.048 0.000 1.388 141 H HN 0.479 nan 8.280 nan 0.000 0.538 142 A N 0.731 123.333 122.820 -0.363 0.000 2.168 142 A HA 0.060 4.379 4.320 -0.001 0.000 0.215 142 A C 1.806 179.334 177.584 -0.094 0.000 1.152 142 A CA 0.736 52.701 52.037 -0.120 0.000 0.716 142 A CB -0.346 18.578 19.000 -0.128 0.000 0.794 142 A HN 0.369 nan 8.150 nan 0.000 0.465 143 L N -0.821 120.356 121.223 -0.077 0.000 2.509 143 L HA 0.243 4.582 4.340 -0.001 0.000 0.222 143 L C 0.875 177.717 176.870 -0.048 0.000 1.123 143 L CA 0.820 55.635 54.840 -0.043 0.000 0.856 143 L CB -0.435 41.616 42.059 -0.014 0.000 0.985 143 L HN 0.369 nan 8.230 nan 0.000 0.456 144 M N -1.416 118.092 119.600 -0.153 0.000 2.264 144 M HA 0.314 4.794 4.480 -0.001 0.000 0.352 144 M C -0.818 175.109 176.300 -0.621 0.000 1.173 144 M CA -0.168 54.983 55.300 -0.249 0.000 1.075 144 M CB 1.242 33.715 32.600 -0.210 0.000 1.621 144 M HN -0.017 nan 8.290 nan 0.000 0.457 145 H N 0.659 119.535 119.070 -0.323 0.000 2.768 145 H HA 0.395 4.951 4.556 -0.001 0.000 0.371 145 H C -0.745 174.463 175.328 -0.200 0.000 1.151 145 H CA -0.483 55.414 56.048 -0.252 0.000 1.165 145 H CB 1.365 31.017 29.762 -0.182 0.000 1.722 145 H HN 0.578 nan 8.280 nan 0.000 0.543 146 F N -0.174 120.252 119.950 0.792 0.000 2.678 146 F HA 0.246 4.773 4.527 -0.001 0.000 0.305 146 F C 0.441 176.531 175.800 0.483 0.000 1.090 146 F CA -0.062 58.237 58.000 0.497 0.000 1.272 146 F CB 0.684 39.862 39.000 0.296 0.000 1.060 146 F HN 0.409 nan 8.300 nan 0.000 0.576 147 S N -1.336 114.802 115.700 0.730 0.000 2.565 147 S HA 0.351 4.821 4.470 -0.001 0.000 0.269 147 S C 0.130 175.023 174.600 0.489 0.000 1.153 147 S CA -0.758 57.788 58.200 0.577 0.000 0.835 147 S CB 1.178 64.668 63.200 0.484 0.000 1.122 147 S HN -0.068 nan 8.310 nan 0.000 0.462 148 L N 1.226 122.674 121.223 0.375 0.000 1.990 148 L HA -0.014 4.325 4.340 -0.001 0.000 0.213 148 L C 2.549 179.529 176.870 0.183 0.000 1.072 148 L CA 2.041 56.981 54.840 0.167 0.000 0.755 148 L CB -0.939 41.222 42.059 0.170 0.000 0.889 148 L HN 0.827 nan 8.230 nan 0.000 0.432 149 M N -1.671 118.133 119.600 0.340 0.000 2.149 149 M HA -0.252 4.227 4.480 -0.001 0.000 0.261 149 M C 2.284 179.106 176.300 0.870 0.000 1.064 149 M CA 1.563 57.154 55.300 0.485 0.000 1.102 149 M CB -1.559 31.259 32.600 0.363 0.000 1.369 149 M HN 0.503 nan 8.290 nan 0.000 0.408 150 H N -0.151 119.354 119.070 0.726 0.000 2.253 150 H HA -0.166 4.389 4.556 -0.001 0.000 0.296 150 H C 2.245 177.859 175.328 0.475 0.000 1.074 150 H CA 1.900 58.351 56.048 0.671 0.000 1.263 150 H CB 0.040 30.113 29.762 0.518 0.000 1.363 150 H HN 0.316 nan 8.280 nan 0.000 0.489 151 I N 0.396 121.012 120.570 0.076 0.000 2.394 151 I HA -0.205 3.964 4.170 -0.001 0.000 0.251 151 I C 2.329 178.298 176.117 -0.247 0.000 1.136 151 I CA 0.600 61.598 61.300 -0.503 0.000 1.425 151 I CB -0.013 37.443 38.000 -0.907 0.000 1.079 151 I HN 0.302 nan 8.210 nan 0.000 0.425 152 L N 0.742 121.897 121.223 -0.113 0.000 1.989 152 L HA -0.223 4.116 4.340 -0.001 0.000 0.211 152 L C 2.016 178.782 176.870 -0.175 0.000 1.071 152 L CA 2.243 56.963 54.840 -0.201 0.000 0.749 152 L CB -0.981 40.907 42.059 -0.285 0.000 0.890 152 L HN 0.179 nan 8.230 nan 0.000 0.431 153 F N -0.116 119.959 119.950 0.208 0.000 2.206 153 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 153 F C 2.346 178.313 175.800 0.279 0.000 1.090 153 F CA 1.555 59.704 58.000 0.249 0.000 1.323 153 F CB -0.675 38.691 39.000 0.610 0.000 1.028 153 F HN 0.239 nan 8.300 nan 0.000 0.492 154 N N 0.507 119.532 118.700 0.541 0.000 2.069 154 N HA -0.179 4.560 4.740 -0.001 0.000 0.191 154 N C 1.875 177.579 175.510 0.323 0.000 1.031 154 N CA 1.122 54.450 53.050 0.462 0.000 0.852 154 N CB -0.263 38.465 38.487 0.402 0.000 1.018 154 N HN 0.222 nan 8.380 nan 0.000 0.423 155 L N 0.920 122.227 121.223 0.139 0.000 2.141 155 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 155 L C 2.206 179.238 176.870 0.270 0.000 1.094 155 L CA 0.656 55.593 54.840 0.161 0.000 0.763 155 L CB -0.370 41.660 42.059 -0.050 0.000 0.908 155 L HN 0.249 nan 8.230 nan 0.000 0.437 156 L N -1.600 119.697 121.223 0.124 0.000 2.046 156 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 156 L C 2.412 179.354 176.870 0.120 0.000 1.077 156 L CA 1.743 56.631 54.840 0.080 0.000 0.747 156 L CB -0.415 41.498 42.059 -0.243 0.000 0.896 156 L HN 0.315 nan 8.230 nan 0.000 0.432 157 W N -0.901 120.490 121.300 0.152 0.000 2.381 157 W HA -0.240 4.419 4.660 -0.001 0.000 0.301 157 W C 2.531 179.165 176.519 0.191 0.000 1.205 157 W CA 0.413 57.811 57.345 0.088 0.000 1.285 157 W CB -0.421 28.929 29.460 -0.184 0.000 1.133 157 W HN 0.323 nan 8.180 nan 0.000 0.521 158 W N 0.062 121.562 121.300 0.333 0.000 2.363 158 W HA -0.249 4.410 4.660 -0.001 0.000 0.296 158 W C 1.859 178.557 176.519 0.299 0.000 1.212 158 W CA 1.531 59.031 57.345 0.258 0.000 1.260 158 W CB -1.176 28.409 29.460 0.209 0.000 1.131 158 W HN 0.109 nan 8.180 nan 0.000 0.530 159 W N 1.077 122.471 121.300 0.156 0.000 2.381 159 W HA -0.236 4.423 4.660 -0.001 0.000 0.301 159 W C 2.521 179.041 176.519 0.003 0.000 1.205 159 W CA 2.303 59.673 57.345 0.042 0.000 1.285 159 W CB -1.533 28.000 29.460 0.123 0.000 1.133 159 W HN 0.066 nan 8.180 nan 0.000 0.521 160 Y N 0.379 120.664 120.300 -0.025 0.000 2.130 160 Y HA -0.105 4.444 4.550 -0.001 0.000 0.287 160 Y C 2.312 178.146 175.900 -0.110 0.000 1.124 160 Y CA 2.605 60.587 58.100 -0.197 0.000 1.118 160 Y CB -0.919 37.464 38.460 -0.129 0.000 0.994 160 Y HN -0.092 nan 8.280 nan 0.000 0.497 161 L N -0.404 120.645 121.223 -0.290 0.000 2.023 161 L HA -0.016 4.324 4.340 -0.001 0.000 0.205 161 L C 2.761 179.422 176.870 -0.349 0.000 1.073 161 L CA 1.227 55.833 54.840 -0.390 0.000 0.745 161 L CB -1.353 40.642 42.059 -0.106 0.000 0.900 161 L HN 0.364 nan 8.230 nan 0.000 0.435 162 G N 0.023 108.576 108.800 -0.412 0.000 2.446 162 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 162 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 162 G C 1.600 176.221 174.900 -0.465 0.000 1.168 162 G CA 0.841 45.534 45.100 -0.678 0.000 0.771 162 G HN 0.478 nan 8.290 nan 0.000 0.551 163 G N 1.234 109.827 108.800 -0.345 0.000 2.459 163 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.217 163 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.217 163 G C 2.110 176.889 174.900 -0.201 0.000 1.183 163 G CA 1.820 46.807 45.100 -0.189 0.000 0.776 163 G HN 0.698 nan 8.290 nan 0.000 0.552 164 A N -0.002 122.649 122.820 -0.282 0.000 1.892 164 A HA -0.015 4.304 4.320 -0.001 0.000 0.218 164 A C 2.649 180.127 177.584 -0.176 0.000 1.188 164 A CA 2.200 54.082 52.037 -0.258 0.000 0.631 164 A CB -0.858 17.898 19.000 -0.406 0.000 0.822 164 A HN 0.322 nan 8.150 nan 0.000 0.447 165 V N 0.002 119.806 119.914 -0.183 0.000 2.287 165 V HA -0.297 3.823 4.120 -0.001 0.000 0.248 165 V C 2.573 178.605 176.094 -0.104 0.000 1.053 165 V CA 2.479 64.706 62.300 -0.120 0.000 1.027 165 V CB -0.763 30.961 31.823 -0.164 0.000 0.646 165 V HN 0.821 nan 8.190 nan 0.000 0.447 166 E N 0.310 120.433 120.200 -0.127 0.000 2.077 166 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 166 E C 2.315 178.887 176.600 -0.048 0.000 0.989 166 E CA 1.641 57.994 56.400 -0.079 0.000 0.800 166 E CB -0.147 29.509 29.700 -0.075 0.000 0.746 166 E HN 0.588 nan 8.360 nan 0.000 0.452 167 K N 0.158 120.523 120.400 -0.057 0.000 2.025 167 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 167 K C 2.178 178.761 176.600 -0.028 0.000 1.049 167 K CA 1.102 57.366 56.287 -0.038 0.000 0.933 167 K CB 0.061 32.532 32.500 -0.048 0.000 0.714 167 K HN 0.038 nan 8.250 nan 0.000 0.438 168 R N 0.031 120.511 120.500 -0.034 0.000 2.161 168 R HA 0.068 4.408 4.340 -0.001 0.000 0.213 168 R C 1.898 178.199 176.300 0.002 0.000 1.055 168 R CA 0.730 56.822 56.100 -0.013 0.000 0.996 168 R CB 0.132 30.424 30.300 -0.013 0.000 0.901 168 R HN 0.283 nan 8.270 nan 0.000 0.456 169 L N -0.798 120.423 121.223 -0.003 0.000 2.858 169 L HA 0.340 4.680 4.340 -0.001 0.000 0.251 169 L C 0.489 177.357 176.870 -0.003 0.000 1.149 169 L CA -0.016 54.830 54.840 0.010 0.000 0.955 169 L CB 0.831 42.907 42.059 0.029 0.000 1.289 169 L HN 0.228 nan 8.230 nan 0.000 0.542 170 G N -0.076 108.717 108.800 -0.012 0.000 2.663 170 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.686 170 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.686 170 G C 0.292 175.185 174.900 -0.011 0.000 1.246 170 G CA -0.232 44.864 45.100 -0.006 0.000 0.795 170 G HN -0.053 nan 8.290 nan 0.000 0.627 171 S N 0.329 116.032 115.700 0.005 0.000 2.368 171 S HA -0.049 4.420 4.470 -0.001 0.000 0.225 171 S C 2.754 177.366 174.600 0.019 0.000 1.030 171 S CA 2.438 60.649 58.200 0.018 0.000 0.999 171 S CB -0.625 62.597 63.200 0.037 0.000 0.844 171 S HN 1.803 nan 8.310 nan 0.000 0.459 172 G N 1.949 110.759 108.800 0.016 0.000 2.469 172 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.219 172 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.219 172 G C 1.396 176.299 174.900 0.006 0.000 1.150 172 G CA 1.546 46.656 45.100 0.017 0.000 0.763 172 G HN 0.468 nan 8.290 nan 0.000 0.561 173 K N 0.000 120.391 120.400 -0.016 0.000 2.032 173 K HA -0.029 4.290 4.320 -0.001 0.000 0.209 173 K C 2.306 178.856 176.600 -0.084 0.000 1.048 173 K CA 1.149 57.402 56.287 -0.056 0.000 0.927 173 K CB -0.591 31.862 32.500 -0.078 0.000 0.712 173 K HN 0.252 nan 8.250 nan 0.000 0.441 174 L N 0.695 121.880 121.223 -0.063 0.000 2.093 174 L HA 0.025 4.364 4.340 -0.001 0.000 0.208 174 L C 1.952 178.859 176.870 0.061 0.000 1.085 174 L CA 1.498 56.311 54.840 -0.046 0.000 0.755 174 L CB -0.337 41.682 42.059 -0.066 0.000 0.904 174 L HN 0.300 nan 8.230 nan 0.000 0.435 175 I N -1.606 119.007 120.570 0.072 0.000 2.163 175 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 175 I C 2.292 178.471 176.117 0.104 0.000 1.085 175 I CA 1.362 62.724 61.300 0.103 0.000 1.347 175 I CB -0.356 37.686 38.000 0.070 0.000 1.044 175 I HN 0.088 nan 8.210 nan 0.000 0.408 176 V N 1.015 120.971 119.914 0.071 0.000 2.307 176 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 176 V C 2.285 178.441 176.094 0.104 0.000 1.045 176 V CA 1.725 64.075 62.300 0.083 0.000 1.024 176 V CB -0.366 31.491 31.823 0.056 0.000 0.651 176 V HN 0.316 nan 8.190 nan 0.000 0.449 177 I N 0.112 120.719 120.570 0.060 0.000 2.208 177 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 177 I C 2.517 178.739 176.117 0.176 0.000 1.097 177 I CA 1.944 63.290 61.300 0.075 0.000 1.363 177 I CB -0.694 37.285 38.000 -0.036 0.000 1.051 177 I HN 0.322 nan 8.210 nan 0.000 0.413 178 T N 1.210 115.893 114.554 0.215 0.000 2.737 178 T HA -0.075 4.274 4.350 -0.001 0.000 0.265 178 T C 1.972 176.846 174.700 0.290 0.000 1.038 178 T CA 1.144 63.420 62.100 0.295 0.000 1.144 178 T CB -0.302 68.779 68.868 0.354 0.000 0.866 178 T HN 0.211 nan 8.240 nan 0.000 0.434 179 L N 0.414 121.797 121.223 0.267 0.000 1.989 179 L HA -0.080 4.259 4.340 -0.001 0.000 0.211 179 L C 2.525 179.621 176.870 0.376 0.000 1.071 179 L CA 1.422 56.476 54.840 0.356 0.000 0.749 179 L CB -0.621 41.597 42.059 0.265 0.000 0.890 179 L HN 0.273 nan 8.230 nan 0.000 0.431 180 I N -0.322 120.412 120.570 0.272 0.000 2.179 180 I HA -0.286 3.884 4.170 -0.001 0.000 0.242 180 I C 2.861 179.126 176.117 0.247 0.000 1.088 180 I CA 1.628 63.071 61.300 0.238 0.000 1.357 180 I CB -0.489 37.621 38.000 0.183 0.000 1.051 180 I HN 0.367 nan 8.210 nan 0.000 0.409 181 S N 1.562 117.415 115.700 0.254 0.000 2.382 181 S HA -0.152 4.317 4.470 -0.001 0.000 0.228 181 S C 2.264 177.049 174.600 0.308 0.000 1.027 181 S CA 0.912 59.272 58.200 0.266 0.000 0.991 181 S CB -0.616 62.750 63.200 0.277 0.000 0.823 181 S HN 0.406 nan 8.310 nan 0.000 0.469 182 A N 2.054 125.081 122.820 0.346 0.000 1.883 182 A HA 0.092 4.411 4.320 -0.001 0.000 0.217 182 A C 2.364 180.244 177.584 0.494 0.000 1.186 182 A CA 1.560 53.847 52.037 0.417 0.000 0.624 182 A CB -0.913 18.313 19.000 0.377 0.000 0.822 182 A HN 0.542 nan 8.150 nan 0.000 0.444 183 L N -0.919 120.529 121.223 0.375 0.000 2.005 183 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 183 L C 2.648 179.725 176.870 0.344 0.000 1.072 183 L CA 1.104 56.145 54.840 0.335 0.000 0.744 183 L CB -0.427 41.731 42.059 0.165 0.000 0.895 183 L HN 0.416 nan 8.230 nan 0.000 0.433 184 L N -0.376 121.003 121.223 0.260 0.000 1.994 184 L HA -0.236 4.104 4.340 -0.001 0.000 0.208 184 L C 2.917 179.891 176.870 0.174 0.000 1.071 184 L CA 2.107 57.080 54.840 0.221 0.000 0.745 184 L CB -0.312 41.856 42.059 0.182 0.000 0.892 184 L HN 0.475 nan 8.230 nan 0.000 0.431 185 S N -0.818 114.975 115.700 0.155 0.000 2.368 185 S HA -0.126 4.343 4.470 -0.001 0.000 0.225 185 S C 2.027 176.536 174.600 -0.152 0.000 1.030 185 S CA 0.957 59.180 58.200 0.039 0.000 0.999 185 S CB -1.186 62.094 63.200 0.134 0.000 0.844 185 S HN 0.485 nan 8.310 nan 0.000 0.459 186 G N 0.545 109.316 108.800 -0.048 0.000 2.446 186 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.217 186 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.217 186 G C 1.300 175.631 174.900 -0.948 0.000 1.168 186 G CA 1.027 45.862 45.100 -0.443 0.000 0.771 186 G HN 0.584 nan 8.290 nan 0.000 0.551 187 Y N 1.365 121.283 120.300 -0.637 0.000 2.128 187 Y HA -0.157 4.392 4.550 -0.001 0.000 0.284 187 Y C 2.837 178.445 175.900 -0.487 0.000 1.154 187 Y CA 1.738 59.503 58.100 -0.559 0.000 1.149 187 Y CB -0.508 37.916 38.460 -0.060 0.000 0.976 187 Y HN 0.039 nan 8.280 nan 0.000 0.505 188 V N 0.521 120.131 119.914 -0.506 0.000 2.343 188 V HA -0.306 3.813 4.120 -0.001 0.000 0.247 188 V C 2.369 178.173 176.094 -0.483 0.000 1.051 188 V CA 2.134 64.178 62.300 -0.428 0.000 1.036 188 V CB -0.879 30.869 31.823 -0.125 0.000 0.654 188 V HN 0.381 nan 8.190 nan 0.000 0.451 189 Q N 0.390 119.790 119.800 -0.668 0.000 2.020 189 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 189 Q C 2.355 177.864 176.000 -0.819 0.000 0.982 189 Q CA 2.208 57.511 55.803 -0.834 0.000 0.838 189 Q CB -0.664 27.217 28.738 -1.427 0.000 0.899 189 Q HN 0.655 nan 8.270 nan 0.000 0.423 190 Q N 0.516 119.712 119.800 -1.007 0.000 2.061 190 Q HA -0.263 4.077 4.340 -0.001 0.000 0.204 190 Q C 1.953 177.582 176.000 -0.618 0.000 0.984 190 Q CA 2.422 57.756 55.803 -0.781 0.000 0.846 190 Q CB -0.394 27.614 28.738 -1.217 0.000 0.902 190 Q HN 0.310 nan 8.270 nan 0.000 0.421 191 K N -0.173 119.746 120.400 -0.801 0.000 2.044 191 K HA -0.141 4.178 4.320 -0.001 0.000 0.210 191 K C 1.859 178.004 176.600 -0.757 0.000 1.049 191 K CA 2.067 57.844 56.287 -0.850 0.000 0.927 191 K CB -0.588 31.167 32.500 -1.241 0.000 0.713 191 K HN 0.325 nan 8.250 nan 0.000 0.443 192 F N -0.994 118.726 119.950 -0.384 0.000 2.656 192 F HA 0.180 4.706 4.527 -0.001 0.000 0.291 192 F C 1.325 176.971 175.800 -0.257 0.000 1.122 192 F CA 0.240 58.066 58.000 -0.291 0.000 1.427 192 F CB 0.606 39.429 39.000 -0.295 0.000 1.125 192 F HN -0.073 nan 8.300 nan 0.000 0.583 193 S N -0.723 114.892 115.700 -0.143 0.000 2.780 193 S HA 0.509 4.979 4.470 -0.001 0.000 0.248 193 S C 0.456 174.998 174.600 -0.096 0.000 1.036 193 S CA 0.108 58.232 58.200 -0.127 0.000 1.061 193 S CB 0.671 63.768 63.200 -0.171 0.000 1.037 193 S HN 0.465 nan 8.310 nan 0.000 0.584 194 G N 3.164 111.879 108.800 -0.141 0.000 2.707 194 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.686 194 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.686 194 G C -2.736 172.114 174.900 -0.082 0.000 1.315 194 G CA -0.476 44.575 45.100 -0.080 0.000 0.832 194 G HN 0.021 nan 8.290 nan 0.000 0.573 195 P HA 0.085 nan 4.420 nan 0.000 0.245 195 P C -0.056 176.938 177.300 -0.510 0.000 1.212 195 P CA 0.614 63.535 63.100 -0.298 0.000 0.774 195 P CB -0.033 31.424 31.700 -0.406 0.000 0.999 196 W N 2.286 123.633 121.300 0.079 0.000 2.292 196 W HA 0.429 5.088 4.660 -0.001 0.000 0.352 196 W C 0.088 176.639 176.519 0.054 0.000 0.962 196 W CA -0.718 56.605 57.345 -0.037 0.000 1.496 196 W CB -0.221 29.183 29.460 -0.093 0.000 1.381 196 W HN -0.083 nan 8.180 nan 0.000 0.363 197 F N 0.578 120.610 119.950 0.135 0.000 3.052 197 F HA 0.955 5.481 4.527 -0.001 0.000 0.323 197 F C -0.037 176.002 175.800 0.398 0.000 1.178 197 F CA -1.407 56.666 58.000 0.121 0.000 0.892 197 F CB 0.777 39.771 39.000 -0.010 0.000 1.416 197 F HN 0.282 nan 8.300 nan 0.000 0.488 198 G N -1.133 108.092 108.800 0.709 0.000 2.342 198 G HA2 0.737 4.697 3.960 -0.001 0.000 0.297 198 G HA3 0.737 4.697 3.960 -0.001 0.000 0.297 198 G C -0.758 174.445 174.900 0.505 0.000 1.313 198 G CA 0.039 45.468 45.100 0.549 0.000 0.830 198 G HN 2.543 nan 8.290 nan 0.000 0.506 199 G N -2.033 106.804 108.800 0.062 0.000 2.515 199 G HA2 0.345 4.305 3.960 -0.001 0.000 0.686 199 G HA3 0.345 4.305 3.960 -0.001 0.000 0.686 199 G C -0.275 174.685 174.900 0.101 0.000 1.274 199 G CA 0.143 45.123 45.100 -0.199 0.000 0.874 199 G HN 1.659 nan 8.290 nan 0.000 0.631 200 L N 1.571 122.930 121.223 0.226 0.000 2.628 200 L HA 0.304 4.643 4.340 -0.001 0.000 0.229 200 L C 2.705 179.853 176.870 0.463 0.000 1.137 200 L CA 1.817 56.840 54.840 0.305 0.000 0.909 200 L CB -0.050 42.153 42.059 0.240 0.000 1.137 200 L HN 1.113 nan 8.230 nan 0.000 0.470 201 S N -2.010 114.043 115.700 0.589 0.000 2.419 201 S HA -0.094 4.375 4.470 -0.001 0.000 0.233 201 S C 2.011 177.040 174.600 0.715 0.000 1.016 201 S CA 1.012 59.665 58.200 0.755 0.000 0.974 201 S CB -0.725 62.961 63.200 0.809 0.000 0.786 201 S HN 0.408 nan 8.310 nan 0.000 0.492 202 G N 1.161 110.319 108.800 0.598 0.000 2.394 202 G HA2 -0.056 3.903 3.960 -0.001 0.000 0.215 202 G HA3 -0.056 3.903 3.960 -0.001 0.000 0.215 202 G C 1.419 176.597 174.900 0.464 0.000 1.165 202 G CA 0.827 46.237 45.100 0.516 0.000 0.784 202 G HN 0.481 nan 8.290 nan 0.000 0.535 203 V N 0.589 120.761 119.914 0.430 0.000 2.427 203 V HA -0.139 3.981 4.120 -0.001 0.000 0.248 203 V C 2.996 179.334 176.094 0.407 0.000 1.051 203 V CA 1.244 63.783 62.300 0.400 0.000 1.048 203 V CB -0.123 31.930 31.823 0.383 0.000 0.666 203 V HN 0.236 nan 8.190 nan 0.000 0.456 204 V N -1.186 118.983 119.914 0.426 0.000 2.343 204 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 204 V C 2.172 178.376 176.094 0.183 0.000 1.051 204 V CA 2.030 64.494 62.300 0.273 0.000 1.036 204 V CB -0.755 31.159 31.823 0.153 0.000 0.654 204 V HN 0.512 nan 8.190 nan 0.000 0.451 205 Y N 0.604 121.039 120.300 0.226 0.000 2.181 205 Y HA -0.205 4.345 4.550 -0.001 0.000 0.288 205 Y C 2.520 178.525 175.900 0.174 0.000 1.146 205 Y CA 1.609 59.822 58.100 0.188 0.000 1.164 205 Y CB -0.721 37.862 38.460 0.204 0.000 0.982 205 Y HN 0.194 nan 8.280 nan 0.000 0.515 206 A N -0.126 122.917 122.820 0.372 0.000 1.902 206 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 206 A C 2.239 179.982 177.584 0.265 0.000 1.181 206 A CA 1.656 53.874 52.037 0.301 0.000 0.623 206 A CB -1.084 18.086 19.000 0.283 0.000 0.818 206 A HN 0.479 nan 8.150 nan 0.000 0.443 207 L N -1.221 120.135 121.223 0.222 0.000 2.083 207 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 207 L C 2.866 179.822 176.870 0.145 0.000 1.083 207 L CA 1.422 56.362 54.840 0.167 0.000 0.752 207 L CB -0.430 41.702 42.059 0.121 0.000 0.899 207 L HN 0.437 nan 8.230 nan 0.000 0.433 208 M N -0.871 118.766 119.600 0.063 0.000 2.132 208 M HA -0.112 4.368 4.480 -0.001 0.000 0.263 208 M C 2.322 178.716 176.300 0.157 0.000 1.065 208 M CA 1.810 57.111 55.300 0.002 0.000 1.122 208 M CB -0.845 31.634 32.600 -0.202 0.000 1.365 208 M HN 0.341 nan 8.290 nan 0.000 0.411 209 G N -0.621 108.303 108.800 0.206 0.000 2.433 209 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 209 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 209 G C 1.354 176.447 174.900 0.321 0.000 1.186 209 G CA 0.759 46.033 45.100 0.289 0.000 0.779 209 G HN 0.418 nan 8.290 nan 0.000 0.543 210 Y N 1.061 121.468 120.300 0.178 0.000 2.097 210 Y HA -0.178 4.372 4.550 -0.001 0.000 0.282 210 Y C 2.966 178.929 175.900 0.106 0.000 1.152 210 Y CA 2.012 60.193 58.100 0.135 0.000 1.136 210 Y CB -0.419 38.103 38.460 0.102 0.000 0.975 210 Y HN 0.035 nan 8.280 nan 0.000 0.498 211 V N -0.608 119.466 119.914 0.266 0.000 2.287 211 V HA -0.322 3.797 4.120 -0.001 0.000 0.248 211 V C 2.037 178.188 176.094 0.095 0.000 1.053 211 V CA 2.132 64.514 62.300 0.136 0.000 1.027 211 V CB -1.076 30.802 31.823 0.092 0.000 0.646 211 V HN 0.744 nan 8.190 nan 0.000 0.447 212 W N 0.076 121.384 121.300 0.013 0.000 2.354 212 W HA -0.161 4.499 4.660 -0.001 0.000 0.315 212 W C 2.305 178.828 176.519 0.005 0.000 1.206 212 W CA 1.697 59.059 57.345 0.028 0.000 1.290 212 W CB -0.385 29.093 29.460 0.031 0.000 1.152 212 W HN 0.116 nan 8.180 nan 0.000 0.489 213 L N 0.956 122.103 121.223 -0.126 0.000 2.046 213 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 213 L C 2.707 179.340 176.870 -0.396 0.000 1.077 213 L CA 1.657 56.246 54.840 -0.418 0.000 0.747 213 L CB -0.655 41.377 42.059 -0.045 0.000 0.896 213 L HN 0.005 nan 8.230 nan 0.000 0.432 214 R N -0.270 120.018 120.500 -0.354 0.000 2.120 214 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 214 R C 2.063 178.227 176.300 -0.228 0.000 1.123 214 R CA 1.269 57.166 56.100 -0.338 0.000 0.975 214 R CB -0.659 29.358 30.300 -0.471 0.000 0.866 214 R HN 0.485 nan 8.270 nan 0.000 0.446 215 G N -0.011 108.673 108.800 -0.194 0.000 2.421 215 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 215 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 215 G C 1.401 176.190 174.900 -0.184 0.000 1.143 215 G CA 0.373 45.420 45.100 -0.088 0.000 0.784 215 G HN 0.267 nan 8.290 nan 0.000 0.541 216 E N 0.211 120.195 120.200 -0.359 0.000 2.107 216 E HA 0.077 4.427 4.350 -0.001 0.000 0.191 216 E C 2.641 179.091 176.600 -0.249 0.000 0.982 216 E CA 0.703 56.882 56.400 -0.369 0.000 0.809 216 E CB -0.021 29.280 29.700 -0.666 0.000 0.756 216 E HN 0.348 nan 8.360 nan 0.000 0.459 217 R N -0.654 119.699 120.500 -0.244 0.000 2.140 217 R HA 0.072 4.411 4.340 -0.001 0.000 0.213 217 R C 0.163 176.376 176.300 -0.145 0.000 1.059 217 R CA 0.975 56.970 56.100 -0.176 0.000 1.000 217 R CB 0.453 30.647 30.300 -0.176 0.000 0.910 217 R HN -0.036 nan 8.270 nan 0.000 0.455 218 D N -0.478 119.836 120.400 -0.143 0.000 2.656 218 D HA 0.187 4.826 4.640 -0.001 0.000 0.303 218 D C -2.166 174.086 176.300 -0.080 0.000 1.199 218 D CA -2.297 51.639 54.000 -0.106 0.000 0.797 218 D CB 1.037 41.773 40.800 -0.107 0.000 1.170 218 D HN -0.191 nan 8.370 nan 0.000 0.509 219 P HA -0.242 nan 4.420 nan 0.000 0.212 219 P C 1.358 178.636 177.300 -0.037 0.000 1.174 219 P CA 1.466 64.525 63.100 -0.069 0.000 0.934 219 P CB 0.154 31.800 31.700 -0.090 0.000 0.791 220 Q N 0.184 119.960 119.800 -0.041 0.000 2.449 220 Q HA -0.196 4.144 4.340 -0.001 0.000 0.214 220 Q C 1.778 177.776 176.000 -0.003 0.000 0.986 220 Q CA 1.736 57.525 55.803 -0.023 0.000 0.893 220 Q CB -0.568 28.153 28.738 -0.028 0.000 0.940 220 Q HN 0.286 nan 8.270 nan 0.000 0.477 221 S N -1.539 114.157 115.700 -0.006 0.000 2.493 221 S HA -0.069 4.401 4.470 -0.001 0.000 0.243 221 S C 1.526 176.147 174.600 0.035 0.000 0.991 221 S CA 1.107 59.310 58.200 0.006 0.000 0.957 221 S CB -0.423 62.772 63.200 -0.008 0.000 0.756 221 S HN 0.743 nan 8.310 nan 0.000 0.521 222 G N 0.726 109.563 108.800 0.062 0.000 2.284 222 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.247 222 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.247 222 G C 0.078 175.084 174.900 0.177 0.000 1.012 222 G CA 0.238 45.404 45.100 0.110 0.000 0.618 222 G HN 0.669 nan 8.290 nan 0.000 0.521 223 I N 1.373 122.013 120.570 0.118 0.000 2.440 223 I HA 0.673 4.842 4.170 -0.001 0.000 0.294 223 I C 0.123 176.332 176.117 0.153 0.000 0.995 223 I CA -1.080 60.256 61.300 0.060 0.000 1.306 223 I CB 0.951 38.969 38.000 0.030 0.000 1.407 223 I HN 0.458 nan 8.210 nan 0.000 0.501 224 Y N 4.553 124.849 120.300 -0.007 0.000 2.687 224 Y HA 0.404 4.953 4.550 -0.001 0.000 0.338 224 Y C -2.083 173.869 175.900 0.088 0.000 1.189 224 Y CA -1.272 56.832 58.100 0.007 0.000 1.097 224 Y CB 0.663 39.123 38.460 0.000 0.000 1.342 224 Y HN 0.382 nan 8.280 nan 0.000 0.461 225 L N 3.977 125.348 121.223 0.246 0.000 2.255 225 L HA 0.327 4.666 4.340 -0.001 0.000 0.289 225 L C 0.019 177.135 176.870 0.411 0.000 1.046 225 L CA -0.663 54.345 54.840 0.280 0.000 0.816 225 L CB 1.091 43.373 42.059 0.372 0.000 1.197 225 L HN 0.742 nan 8.230 nan 0.000 0.427 226 Q N 3.748 123.766 119.800 0.364 0.000 2.368 226 Q HA -0.160 4.179 4.340 -0.001 0.000 0.331 226 Q C 1.070 177.263 176.000 0.320 0.000 1.086 226 Q CA 0.751 56.791 55.803 0.395 0.000 1.031 226 Q CB 0.713 29.606 28.738 0.258 0.000 1.125 226 Q HN 0.695 nan 8.270 nan 0.000 0.389 227 R N 2.678 123.344 120.500 0.278 0.000 2.112 227 R HA -0.238 4.102 4.340 -0.001 0.000 0.242 227 R C 1.888 178.300 176.300 0.188 0.000 1.137 227 R CA 2.026 58.252 56.100 0.210 0.000 0.944 227 R CB -0.540 29.850 30.300 0.151 0.000 0.857 227 R HN 0.852 nan 8.270 nan 0.000 0.435 228 G N 0.396 109.310 108.800 0.190 0.000 2.432 228 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.219 228 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.219 228 G C 1.396 176.502 174.900 0.344 0.000 1.135 228 G CA 0.534 45.771 45.100 0.228 0.000 0.767 228 G HN 0.259 nan 8.290 nan 0.000 0.550 229 L N 0.116 121.526 121.223 0.312 0.000 2.395 229 L HA 0.179 4.519 4.340 -0.001 0.000 0.218 229 L C 2.599 179.696 176.870 0.379 0.000 1.130 229 L CA -0.006 55.075 54.840 0.401 0.000 0.826 229 L CB -0.205 42.006 42.059 0.254 0.000 0.941 229 L HN 0.197 nan 8.230 nan 0.000 0.451 230 I N -0.195 120.525 120.570 0.249 0.000 2.226 230 I HA -0.285 3.884 4.170 -0.001 0.000 0.245 230 I C 2.403 178.555 176.117 0.059 0.000 1.100 230 I CA 1.048 62.428 61.300 0.133 0.000 1.374 230 I CB -0.097 37.973 38.000 0.116 0.000 1.057 230 I HN 0.190 nan 8.210 nan 0.000 0.413 231 I N 0.523 121.109 120.570 0.027 0.000 2.179 231 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 231 I C 2.469 178.476 176.117 -0.184 0.000 1.088 231 I CA 2.043 63.248 61.300 -0.157 0.000 1.357 231 I CB -1.200 36.591 38.000 -0.347 0.000 1.051 231 I HN 0.129 nan 8.210 nan 0.000 0.409 232 F N 1.051 121.113 119.950 0.187 0.000 2.325 232 F HA -0.039 4.488 4.527 -0.001 0.000 0.299 232 F C 2.548 178.598 175.800 0.417 0.000 1.090 232 F CA 0.936 59.102 58.000 0.278 0.000 1.392 232 F CB -0.765 38.394 39.000 0.264 0.000 1.053 232 F HN 0.001 nan 8.300 nan 0.000 0.521 233 A N 0.463 123.548 122.820 0.442 0.000 1.877 233 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 233 A C 2.205 179.842 177.584 0.088 0.000 1.186 233 A CA 1.347 53.423 52.037 0.065 0.000 0.620 233 A CB -1.049 17.810 19.000 -0.235 0.000 0.822 233 A HN 0.376 nan 8.150 nan 0.000 0.443 234 L N -0.607 120.637 121.223 0.034 0.000 2.083 234 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 234 L C 2.459 179.374 176.870 0.074 0.000 1.083 234 L CA 1.132 55.970 54.840 -0.003 0.000 0.752 234 L CB -0.448 41.571 42.059 -0.067 0.000 0.899 234 L HN 0.390 nan 8.230 nan 0.000 0.433 235 I N -1.582 119.058 120.570 0.117 0.000 2.252 235 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 235 I C 2.370 178.630 176.117 0.238 0.000 1.102 235 I CA 1.440 62.825 61.300 0.142 0.000 1.385 235 I CB -0.318 37.762 38.000 0.134 0.000 1.064 235 I HN 0.405 nan 8.210 nan 0.000 0.414 236 W N 1.843 123.232 121.300 0.149 0.000 2.338 236 W HA -0.209 4.451 4.660 -0.001 0.000 0.304 236 W C 2.247 178.844 176.519 0.130 0.000 1.212 236 W CA 1.638 59.090 57.345 0.178 0.000 1.264 236 W CB -0.246 29.404 29.460 0.317 0.000 1.142 236 W HN -0.003 nan 8.180 nan 0.000 0.512 237 I N -0.311 120.360 120.570 0.167 0.000 2.142 237 I HA -0.352 3.818 4.170 -0.001 0.000 0.240 237 I C 2.221 178.423 176.117 0.142 0.000 1.078 237 I CA 1.607 62.929 61.300 0.037 0.000 1.343 237 I CB -1.098 36.928 38.000 0.044 0.000 1.046 237 I HN -0.197 nan 8.210 nan 0.000 0.405 238 V N 1.119 121.138 119.914 0.176 0.000 2.392 238 V HA -0.333 3.786 4.120 -0.001 0.000 0.249 238 V C 2.721 179.022 176.094 0.345 0.000 1.059 238 V CA 1.975 64.466 62.300 0.318 0.000 1.051 238 V CB -1.072 30.881 31.823 0.217 0.000 0.658 238 V HN 0.522 nan 8.190 nan 0.000 0.455 239 A N 0.389 123.322 122.820 0.188 0.000 1.917 239 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 239 A C 2.392 180.063 177.584 0.145 0.000 1.182 239 A CA 2.233 54.373 52.037 0.172 0.000 0.633 239 A CB -1.130 17.958 19.000 0.147 0.000 0.819 239 A HN 0.545 nan 8.150 nan 0.000 0.448 240 G N -2.188 106.624 108.800 0.020 0.000 2.395 240 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.214 240 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.214 240 G C 1.490 176.407 174.900 0.029 0.000 1.177 240 G CA 0.682 45.755 45.100 -0.044 0.000 0.794 240 G HN 0.592 nan 8.290 nan 0.000 0.532 241 W N 1.008 122.258 121.300 -0.083 0.000 2.318 241 W HA -0.071 4.588 4.660 -0.001 0.000 0.313 241 W C 1.054 177.301 176.519 -0.453 0.000 1.221 241 W CA 0.895 58.076 57.345 -0.274 0.000 1.266 241 W CB -0.298 28.949 29.460 -0.355 0.000 1.150 241 W HN 0.221 nan 8.180 nan 0.000 0.496 242 F N 1.653 121.724 119.950 0.201 0.000 2.660 242 F HA 0.086 4.612 4.527 -0.001 0.000 0.297 242 F C 0.348 176.160 175.800 0.021 0.000 1.132 242 F CA 0.313 58.373 58.000 0.100 0.000 1.372 242 F CB -0.770 38.310 39.000 0.133 0.000 1.003 242 F HN -0.220 nan 8.300 nan 0.000 0.524 243 D N 0.495 120.927 120.400 0.053 0.000 2.751 243 D HA -0.228 4.412 4.640 -0.001 0.000 0.233 243 D C 1.218 177.572 176.300 0.090 0.000 1.149 243 D CA 0.619 54.630 54.000 0.018 0.000 0.682 243 D CB -1.336 39.442 40.800 -0.035 0.000 1.068 243 D HN 0.380 nan 8.370 nan 0.000 0.429 244 L N -1.387 119.928 121.223 0.153 0.000 2.341 244 L HA 0.058 4.398 4.340 -0.001 0.000 0.214 244 L C 0.870 177.872 176.870 0.220 0.000 1.115 244 L CA 0.517 55.454 54.840 0.161 0.000 0.820 244 L CB 0.070 42.225 42.059 0.161 0.000 0.944 244 L HN 0.070 nan 8.230 nan 0.000 0.452 245 F N 0.737 120.694 119.950 0.012 0.000 2.579 245 F HA 0.584 5.110 4.527 -0.001 0.000 0.325 245 F C 0.376 176.172 175.800 -0.007 0.000 1.162 245 F CA -1.851 56.152 58.000 0.004 0.000 0.946 245 F CB 0.996 39.976 39.000 -0.033 0.000 1.211 245 F HN -0.183 nan 8.300 nan 0.000 0.447 246 G N 5.847 114.648 108.800 0.002 0.000 2.335 246 G HA2 0.297 4.256 3.960 -0.001 0.000 0.268 246 G HA3 0.297 4.256 3.960 -0.001 0.000 0.268 246 G C 0.039 174.557 174.900 -0.637 0.000 1.228 246 G CA -0.301 44.658 45.100 -0.234 0.000 0.968 246 G HN 0.795 nan 8.290 nan 0.000 0.459 247 M N 2.722 122.002 119.600 -0.534 0.000 2.502 247 M HA 0.168 4.647 4.480 -0.001 0.000 0.351 247 M C 1.620 177.772 176.300 -0.245 0.000 1.118 247 M CA 0.185 55.180 55.300 -0.508 0.000 0.952 247 M CB 0.293 32.733 32.600 -0.267 0.000 1.424 247 M HN 0.807 nan 8.290 nan 0.000 0.529 248 S N 0.318 115.877 115.700 -0.234 0.000 1.577 248 S HA -0.249 4.221 4.470 -0.001 0.000 0.240 248 S C 0.432 174.976 174.600 -0.093 0.000 0.755 248 S CA 1.549 59.696 58.200 -0.089 0.000 1.398 248 S CB -0.777 62.559 63.200 0.228 0.000 1.552 248 S HN 0.571 nan 8.310 nan 0.000 0.510 249 M N 2.317 121.865 119.600 -0.087 0.000 2.241 249 M HA 0.564 5.044 4.480 -0.001 0.000 0.335 249 M C 0.536 176.500 176.300 -0.560 0.000 1.122 249 M CA 0.441 55.529 55.300 -0.353 0.000 1.164 249 M CB 0.896 33.239 32.600 -0.429 0.000 1.459 249 M HN 0.610 nan 8.290 nan 0.000 0.461 250 A N 1.651 124.112 122.820 -0.598 0.000 2.257 250 A HA 0.335 4.654 4.320 -0.001 0.000 0.289 250 A C 0.709 177.875 177.584 -0.697 0.000 1.095 250 A CA -0.733 50.963 52.037 -0.568 0.000 0.836 250 A CB 0.340 19.063 19.000 -0.462 0.000 1.111 250 A HN 0.900 nan 8.150 nan 0.000 0.497 251 N N 0.626 118.926 118.700 -0.667 0.000 2.104 251 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 251 N C 1.783 176.992 175.510 -0.501 0.000 1.024 251 N CA 1.879 54.488 53.050 -0.735 0.000 0.853 251 N CB -0.622 36.994 38.487 -1.452 0.000 1.008 251 N HN 0.770 nan 8.380 nan 0.000 0.424 252 G N 0.507 109.018 108.800 -0.482 0.000 2.440 252 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.218 252 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.218 252 G C 1.643 176.391 174.900 -0.252 0.000 1.154 252 G CA 1.216 46.111 45.100 -0.341 0.000 0.767 252 G HN 0.463 nan 8.290 nan 0.000 0.552 253 A N 0.217 122.833 122.820 -0.340 0.000 1.933 253 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 253 A C 2.050 179.515 177.584 -0.199 0.000 1.175 253 A CA 1.756 53.615 52.037 -0.297 0.000 0.628 253 A CB -0.696 18.037 19.000 -0.445 0.000 0.814 253 A HN 0.600 nan 8.150 nan 0.000 0.444 254 H N -1.066 117.805 119.070 -0.331 0.000 2.423 254 H HA 0.064 4.620 4.556 -0.001 0.000 0.297 254 H C 1.918 177.009 175.328 -0.396 0.000 1.075 254 H CA 1.022 56.724 56.048 -0.576 0.000 1.342 254 H CB -0.011 29.085 29.762 -1.109 0.000 1.395 254 H HN 0.421 nan 8.280 nan 0.000 0.530 255 I N 0.503 121.033 120.570 -0.067 0.000 2.252 255 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 255 I C 2.683 178.839 176.117 0.065 0.000 1.102 255 I CA 0.734 62.062 61.300 0.047 0.000 1.385 255 I CB -0.218 37.829 38.000 0.079 0.000 1.064 255 I HN 0.300 nan 8.210 nan 0.000 0.414 256 A N 0.853 123.696 122.820 0.039 0.000 1.933 256 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 256 A C 2.399 180.059 177.584 0.127 0.000 1.175 256 A CA 1.885 53.970 52.037 0.079 0.000 0.628 256 A CB -1.325 17.713 19.000 0.064 0.000 0.814 256 A HN 0.464 nan 8.150 nan 0.000 0.444 257 G N -0.170 108.713 108.800 0.139 0.000 2.421 257 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.216 257 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.216 257 G C 1.487 176.540 174.900 0.256 0.000 1.171 257 G CA 1.171 46.405 45.100 0.223 0.000 0.775 257 G HN 0.486 nan 8.290 nan 0.000 0.543 258 L N 1.524 122.905 121.223 0.263 0.000 2.012 258 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 258 L C 3.092 180.093 176.870 0.219 0.000 1.073 258 L CA 2.223 57.233 54.840 0.284 0.000 0.748 258 L CB -0.802 41.436 42.059 0.298 0.000 0.891 258 L HN 0.250 nan 8.230 nan 0.000 0.431 259 A N -1.145 121.779 122.820 0.173 0.000 1.917 259 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 259 A C 2.276 179.958 177.584 0.162 0.000 1.182 259 A CA 2.202 54.325 52.037 0.143 0.000 0.633 259 A CB -1.186 17.881 19.000 0.111 0.000 0.819 259 A HN 0.340 nan 8.150 nan 0.000 0.448 260 V N -0.257 119.765 119.914 0.180 0.000 2.295 260 V HA -0.183 3.936 4.120 -0.001 0.000 0.246 260 V C 2.817 179.049 176.094 0.229 0.000 1.049 260 V CA 2.053 64.467 62.300 0.191 0.000 1.024 260 V CB -1.454 30.486 31.823 0.195 0.000 0.648 260 V HN 0.617 nan 8.190 nan 0.000 0.447 261 G N -0.565 108.391 108.800 0.260 0.000 2.408 261 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.217 261 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.217 261 G C 1.596 176.703 174.900 0.344 0.000 1.150 261 G CA 0.712 46.013 45.100 0.334 0.000 0.776 261 G HN 0.451 nan 8.290 nan 0.000 0.542 262 L N 0.496 121.878 121.223 0.265 0.000 2.093 262 L HA -0.013 4.326 4.340 -0.001 0.000 0.208 262 L C 3.399 180.403 176.870 0.224 0.000 1.085 262 L CA 0.891 55.869 54.840 0.230 0.000 0.755 262 L CB -0.386 41.791 42.059 0.195 0.000 0.904 262 L HN 0.311 nan 8.230 nan 0.000 0.435 263 A N 0.068 123.012 122.820 0.208 0.000 1.858 263 A HA -0.241 4.078 4.320 -0.001 0.000 0.216 263 A C 2.293 180.038 177.584 0.269 0.000 1.190 263 A CA 1.786 53.946 52.037 0.205 0.000 0.617 263 A CB -0.521 18.575 19.000 0.160 0.000 0.827 263 A HN 0.314 nan 8.150 nan 0.000 0.443 264 M N -0.535 119.239 119.600 0.290 0.000 2.159 264 M HA -0.163 4.316 4.480 -0.001 0.000 0.263 264 M C 2.463 178.992 176.300 0.381 0.000 1.063 264 M CA 1.407 56.911 55.300 0.340 0.000 1.110 264 M CB -0.412 32.399 32.600 0.351 0.000 1.374 264 M HN 0.508 nan 8.290 nan 0.000 0.411 265 A N -0.242 122.743 122.820 0.276 0.000 1.930 265 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 265 A C 1.954 179.535 177.584 -0.005 0.000 1.175 265 A CA 1.139 53.075 52.037 -0.168 0.000 0.627 265 A CB -0.840 17.952 19.000 -0.348 0.000 0.815 265 A HN 0.482 nan 8.150 nan 0.000 0.443 266 F N 0.358 120.302 119.950 -0.010 0.000 2.146 266 F HA -0.121 4.406 4.527 -0.001 0.000 0.298 266 F C 2.289 178.095 175.800 0.011 0.000 1.096 266 F CA 1.752 59.748 58.000 -0.006 0.000 1.275 266 F CB -0.234 38.782 39.000 0.027 0.000 1.008 266 F HN 0.032 nan 8.300 nan 0.000 0.480 267 V N 0.241 120.249 119.914 0.158 0.000 2.343 267 V HA -0.288 3.832 4.120 -0.001 0.000 0.247 267 V C 1.913 178.004 176.094 -0.004 0.000 1.051 267 V CA 2.289 64.632 62.300 0.072 0.000 1.036 267 V CB -0.605 31.307 31.823 0.147 0.000 0.654 267 V HN 0.241 nan 8.190 nan 0.000 0.451 268 D N 0.066 120.489 120.400 0.039 0.000 2.219 268 D HA -0.079 4.560 4.640 -0.001 0.000 0.205 268 D C 2.067 178.331 176.300 -0.060 0.000 0.970 268 D CA 1.499 55.516 54.000 0.028 0.000 0.851 268 D CB -0.126 40.750 40.800 0.126 0.000 0.943 268 D HN 0.595 nan 8.370 nan 0.000 0.488 269 S N -0.653 114.962 115.700 -0.141 0.000 2.622 269 S HA 0.139 4.608 4.470 -0.001 0.000 0.236 269 S C 1.194 175.655 174.600 -0.232 0.000 0.956 269 S CA -0.365 57.729 58.200 -0.178 0.000 0.971 269 S CB 0.071 63.145 63.200 -0.210 0.000 0.782 269 S HN 0.107 nan 8.310 nan 0.000 0.468 270 L N 0.513 121.606 121.223 -0.218 0.000 2.672 270 L HA 0.437 4.776 4.340 -0.001 0.000 0.236 270 L C 1.883 178.681 176.870 -0.120 0.000 1.092 270 L CA 0.407 55.109 54.840 -0.230 0.000 0.887 270 L CB -0.208 41.693 42.059 -0.264 0.000 1.168 270 L HN 0.265 nan 8.230 nan 0.000 0.502 271 N N 0.872 119.524 118.700 -0.079 0.000 2.022 271 N HA -0.061 4.678 4.740 -0.001 0.000 0.195 271 N C 0.934 176.416 175.510 -0.046 0.000 1.063 271 N CA 1.353 54.376 53.050 -0.044 0.000 0.851 271 N CB -0.172 38.302 38.487 -0.022 0.000 1.050 271 N HN 0.379 nan 8.380 nan 0.000 0.425 272 A N 0.000 122.792 122.820 -0.047 0.000 2.254 272 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 272 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 272 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 272 A HN 0.000 nan 8.150 nan 0.000 0.486