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 2wo8_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKEN 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.267 176.300 -0.055 0.000 1.140 105 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 105 M CB 0.000 32.570 32.600 -0.050 0.000 1.302 106 G N 1.117 109.876 108.800 -0.069 0.000 2.644 106 G HA2 0.942 4.900 3.960 -0.004 0.000 0.307 106 G HA3 0.942 4.900 3.960 -0.004 0.000 0.307 106 G C -2.954 171.893 174.900 -0.088 0.000 1.250 106 G CA -1.193 43.863 45.100 -0.073 0.000 0.996 106 G HN 0.453 nan 8.290 nan 0.000 0.489 107 P HA 0.404 nan 4.420 nan 0.000 0.271 107 P C -0.311 176.911 177.300 -0.130 0.000 1.218 107 P CA -0.181 62.850 63.100 -0.115 0.000 0.780 107 P CB 1.427 33.048 31.700 -0.133 0.000 0.901 108 V N -1.709 118.131 119.914 -0.122 0.000 3.130 108 V HA 0.548 4.666 4.120 -0.004 0.000 0.310 108 V C -0.853 175.251 176.094 0.017 0.000 1.158 108 V CA -1.419 60.846 62.300 -0.059 0.000 1.029 108 V CB 1.300 33.016 31.823 -0.178 0.000 1.057 108 V HN 0.449 nan 8.190 nan 0.000 0.436 109 W N 1.216 122.681 121.300 0.274 0.000 2.193 109 W HA 0.496 5.153 4.660 -0.005 0.000 0.338 109 W C 1.325 177.972 176.519 0.213 0.000 1.310 109 W CA -0.056 57.427 57.345 0.230 0.000 1.243 109 W CB 0.467 30.070 29.460 0.238 0.000 1.165 109 W HN 0.563 nan 8.180 nan 0.000 0.566 110 R N 2.071 122.772 120.500 0.336 0.000 2.507 110 R HA 0.115 4.453 4.340 -0.004 0.000 0.298 110 R C -0.247 176.131 176.300 0.129 0.000 0.999 110 R CA -0.111 56.097 56.100 0.180 0.000 1.082 110 R CB -0.104 30.252 30.300 0.092 0.000 1.246 110 R HN 0.382 nan 8.270 nan 0.000 0.553 111 K N -1.968 118.545 120.400 0.189 0.000 2.536 111 K HA 0.292 4.610 4.320 -0.004 0.000 0.269 111 K C -0.498 176.178 176.600 0.127 0.000 0.965 111 K CA -0.887 55.438 56.287 0.063 0.000 0.860 111 K CB 1.251 33.799 32.500 0.080 0.000 1.423 111 K HN -0.033 nan 8.250 nan 0.000 0.438 112 H N -0.741 118.349 119.070 0.034 0.000 2.562 112 H HA 0.025 4.579 4.556 -0.004 0.000 0.267 112 H C -0.589 174.674 175.328 -0.109 0.000 0.959 112 H CA -0.026 55.994 56.048 -0.047 0.000 1.204 112 H CB 0.394 30.149 29.762 -0.012 0.000 1.430 112 H HN 0.447 nan 8.280 nan 0.000 0.545 113 Y N 1.907 122.162 120.300 -0.075 0.000 2.353 113 Y HA 0.389 4.937 4.550 -0.004 0.000 0.340 113 Y C -1.035 174.743 175.900 -0.204 0.000 0.972 113 Y CA -1.448 56.553 58.100 -0.165 0.000 1.157 113 Y CB 0.028 38.429 38.460 -0.098 0.000 1.157 113 Y HN -0.063 nan 8.280 nan 0.000 0.495 114 I N 5.989 126.139 120.570 -0.700 0.000 2.509 114 I HA 0.362 4.530 4.170 -0.004 0.000 0.293 114 I C -0.212 175.510 176.117 -0.657 0.000 1.020 114 I CA -0.873 60.026 61.300 -0.669 0.000 1.088 114 I CB 2.341 39.962 38.000 -0.632 0.000 1.267 114 I HN 0.640 nan 8.210 nan 0.000 0.430 115 T N 2.296 116.519 114.554 -0.551 0.000 2.929 115 T HA 0.679 5.026 4.350 -0.004 0.000 0.284 115 T C -0.765 173.806 174.700 -0.215 0.000 1.014 115 T CA -0.547 61.299 62.100 -0.424 0.000 1.051 115 T CB 1.538 70.194 68.868 -0.354 0.000 1.028 115 T HN 0.507 nan 8.240 nan 0.000 0.485 116 Y N -0.496 119.644 120.300 -0.267 0.000 2.581 116 Y HA 0.830 5.378 4.550 -0.004 0.000 0.345 116 Y C -0.614 175.242 175.900 -0.072 0.000 1.036 116 Y CA -1.598 56.400 58.100 -0.169 0.000 1.042 116 Y CB 1.728 40.022 38.460 -0.277 0.000 1.289 116 Y HN 0.983 nan 8.280 nan 0.000 0.471 117 R N 2.893 123.495 120.500 0.169 0.000 2.673 117 R HA 0.645 4.982 4.340 -0.004 0.000 0.281 117 R C -1.939 174.473 176.300 0.186 0.000 0.991 117 R CA -0.813 55.346 56.100 0.098 0.000 0.896 117 R CB 1.662 31.995 30.300 0.056 0.000 1.201 117 R HN 0.954 nan 8.270 nan 0.000 0.457 118 I N 4.445 125.097 120.570 0.137 0.000 2.291 118 I HA 0.067 4.234 4.170 -0.004 0.000 0.292 118 I C 1.014 177.137 176.117 0.010 0.000 1.064 118 I CA -0.310 60.999 61.300 0.015 0.000 1.269 118 I CB 1.271 39.170 38.000 -0.168 0.000 1.418 118 I HN 0.773 nan 8.210 nan 0.000 0.485 119 N N 5.872 124.598 118.700 0.043 0.000 2.142 119 N HA -0.136 4.602 4.740 -0.004 0.000 0.186 119 N C 0.238 175.808 175.510 0.099 0.000 1.023 119 N CA 1.321 54.421 53.050 0.083 0.000 0.852 119 N CB 0.290 38.837 38.487 0.099 0.000 0.998 119 N HN 0.771 nan 8.380 nan 0.000 0.424 120 N N -2.289 116.456 118.700 0.074 0.000 2.853 120 N HA 0.135 4.873 4.740 -0.004 0.000 0.258 120 N C -1.829 173.706 175.510 0.042 0.000 1.444 120 N CA -0.591 52.549 53.050 0.149 0.000 0.837 120 N CB 0.587 39.174 38.487 0.166 0.000 1.489 120 N HN -0.019 nan 8.380 nan 0.000 0.529 121 Y N -0.627 119.696 120.300 0.039 0.000 2.446 121 Y HA 0.402 4.950 4.550 -0.005 0.000 0.345 121 Y C 0.860 176.506 175.900 -0.423 0.000 0.984 121 Y CA -0.618 57.376 58.100 -0.176 0.000 1.058 121 Y CB 2.072 40.463 38.460 -0.115 0.000 1.220 121 Y HN 0.595 nan 8.280 nan 0.000 0.455 122 T N 4.453 118.466 114.554 -0.902 0.000 2.926 122 T HA 0.129 4.477 4.350 -0.004 0.000 0.307 122 T C -1.594 172.963 174.700 -0.238 0.000 1.059 122 T CA -1.426 60.276 62.100 -0.663 0.000 1.122 122 T CB 0.655 68.978 68.868 -0.908 0.000 0.972 122 T HN 0.509 nan 8.240 nan 0.000 0.545 123 P HA 0.141 nan 4.420 nan 0.000 0.249 123 P C 0.469 177.770 177.300 0.001 0.000 1.229 123 P CA 0.244 63.329 63.100 -0.025 0.000 0.788 123 P CB 0.268 31.976 31.700 0.013 0.000 1.072 124 D N 0.398 120.795 120.400 -0.005 0.000 2.219 124 D HA -0.027 4.611 4.640 -0.004 0.000 0.205 124 D C 1.369 177.641 176.300 -0.046 0.000 0.970 124 D CA 1.152 55.160 54.000 0.012 0.000 0.851 124 D CB -0.107 40.660 40.800 -0.055 0.000 0.943 124 D HN 0.376 nan 8.370 nan 0.000 0.488 125 M N -0.446 119.118 119.600 -0.060 0.000 2.593 125 M HA 0.401 4.879 4.480 -0.004 0.000 0.290 125 M C -0.617 175.665 176.300 -0.029 0.000 1.244 125 M CA -1.246 54.029 55.300 -0.041 0.000 0.857 125 M CB 2.294 34.869 32.600 -0.042 0.000 1.738 125 M HN -0.289 nan 8.290 nan 0.000 0.461 126 N N 1.325 120.013 118.700 -0.019 0.000 2.263 126 N HA 0.196 4.933 4.740 -0.004 0.000 0.239 126 N C 0.191 175.684 175.510 -0.027 0.000 1.317 126 N CA -0.083 52.947 53.050 -0.032 0.000 0.909 126 N CB 0.422 38.891 38.487 -0.030 0.000 1.171 126 N HN 0.817 nan 8.380 nan 0.000 0.492 127 R N -0.873 119.573 120.500 -0.090 0.000 2.075 127 R HA -0.116 4.221 4.340 -0.004 0.000 0.232 127 R C 1.878 178.193 176.300 0.025 0.000 1.126 127 R CA 1.393 57.407 56.100 -0.143 0.000 0.963 127 R CB -0.391 29.698 30.300 -0.352 0.000 0.858 127 R HN 0.807 nan 8.270 nan 0.000 0.435 128 E N 1.120 121.324 120.200 0.007 0.000 2.049 128 E HA -0.240 4.107 4.350 -0.004 0.000 0.198 128 E C 1.097 177.759 176.600 0.104 0.000 1.007 128 E CA 1.813 58.243 56.400 0.050 0.000 0.809 128 E CB 0.018 29.721 29.700 0.005 0.000 0.749 128 E HN 0.217 nan 8.360 nan 0.000 0.450 129 D N 0.022 120.464 120.400 0.070 0.000 2.178 129 D HA -0.125 4.512 4.640 -0.004 0.000 0.201 129 D C 2.062 178.440 176.300 0.130 0.000 0.980 129 D CA 0.806 54.862 54.000 0.093 0.000 0.842 129 D CB -0.113 40.707 40.800 0.033 0.000 0.948 129 D HN 0.119 nan 8.370 nan 0.000 0.472 130 V N 1.317 121.308 119.914 0.127 0.000 2.323 130 V HA -0.192 3.926 4.120 -0.004 0.000 0.244 130 V C 1.891 178.079 176.094 0.158 0.000 1.041 130 V CA 1.602 63.975 62.300 0.122 0.000 1.025 130 V CB -0.370 31.558 31.823 0.175 0.000 0.656 130 V HN 0.039 nan 8.190 nan 0.000 0.451 131 D N -0.868 119.683 120.400 0.253 0.000 2.116 131 D HA -0.233 4.405 4.640 -0.004 0.000 0.193 131 D C 1.918 178.347 176.300 0.214 0.000 0.998 131 D CA 1.818 55.970 54.000 0.253 0.000 0.836 131 D CB -0.339 40.616 40.800 0.258 0.000 0.951 131 D HN 0.582 nan 8.370 nan 0.000 0.449 132 Y N 1.330 121.680 120.300 0.084 0.000 2.163 132 Y HA -0.140 4.408 4.550 -0.005 0.000 0.288 132 Y C 2.271 178.195 175.900 0.039 0.000 1.136 132 Y CA 1.784 59.915 58.100 0.052 0.000 1.147 132 Y CB -0.444 38.023 38.460 0.012 0.000 0.987 132 Y HN -0.048 nan 8.280 nan 0.000 0.509 133 A N 0.653 123.499 122.820 0.044 0.000 1.883 133 A HA -0.198 4.119 4.320 -0.004 0.000 0.217 133 A C 2.160 179.741 177.584 -0.005 0.000 1.186 133 A CA 2.077 54.115 52.037 0.002 0.000 0.624 133 A CB -0.974 18.065 19.000 0.065 0.000 0.822 133 A HN 0.509 nan 8.150 nan 0.000 0.444 134 I N -0.513 120.029 120.570 -0.047 0.000 2.202 134 I HA -0.175 3.992 4.170 -0.004 0.000 0.242 134 I C 2.547 178.642 176.117 -0.038 0.000 1.091 134 I CA 1.752 62.984 61.300 -0.113 0.000 1.368 134 I CB -1.313 36.623 38.000 -0.106 0.000 1.058 134 I HN 0.472 nan 8.210 nan 0.000 0.410 135 R N 1.278 121.808 120.500 0.050 0.000 2.083 135 R HA -0.191 4.146 4.340 -0.004 0.000 0.237 135 R C 2.197 178.527 176.300 0.049 0.000 1.137 135 R CA 1.507 57.684 56.100 0.130 0.000 0.951 135 R CB 0.002 30.392 30.300 0.150 0.000 0.851 135 R HN 0.161 nan 8.270 nan 0.000 0.434 136 K N 0.084 120.415 120.400 -0.116 0.000 2.209 136 K HA -0.069 4.249 4.320 -0.004 0.000 0.204 136 K C 1.896 178.600 176.600 0.174 0.000 1.048 136 K CA 1.198 57.431 56.287 -0.089 0.000 0.940 136 K CB -0.171 32.050 32.500 -0.464 0.000 0.729 136 K HN 0.320 nan 8.250 nan 0.000 0.451 137 A N 0.336 123.212 122.820 0.093 0.000 1.897 137 A HA -0.060 4.258 4.320 -0.004 0.000 0.215 137 A C 1.986 179.451 177.584 -0.198 0.000 1.181 137 A CA 0.856 52.790 52.037 -0.172 0.000 0.620 137 A CB -0.561 18.207 19.000 -0.387 0.000 0.821 137 A HN 0.153 nan 8.150 nan 0.000 0.443 138 F N 0.058 119.893 119.950 -0.191 0.000 2.234 138 F HA -0.143 4.382 4.527 -0.004 0.000 0.299 138 F C 2.574 178.381 175.800 0.012 0.000 1.087 138 F CA 1.715 59.541 58.000 -0.290 0.000 1.340 138 F CB -0.246 38.427 39.000 -0.544 0.000 1.031 138 F HN 0.330 nan 8.300 nan 0.000 0.500 139 Q N 0.211 120.143 119.800 0.219 0.000 2.224 139 Q HA -0.141 4.197 4.340 -0.004 0.000 0.203 139 Q C 2.164 178.246 176.000 0.137 0.000 0.970 139 Q CA 1.185 57.111 55.803 0.205 0.000 0.865 139 Q CB -0.028 28.789 28.738 0.133 0.000 0.922 139 Q HN 0.298 nan 8.270 nan 0.000 0.445 140 V N -0.343 119.591 119.914 0.034 0.000 2.407 140 V HA -0.254 3.863 4.120 -0.004 0.000 0.248 140 V C 1.447 177.454 176.094 -0.145 0.000 1.055 140 V CA 1.882 64.118 62.300 -0.107 0.000 1.049 140 V CB -0.565 31.088 31.823 -0.282 0.000 0.662 140 V HN 0.500 nan 8.190 nan 0.000 0.455 141 W N 0.303 121.665 121.300 0.102 0.000 2.494 141 W HA -0.078 4.579 4.660 -0.005 0.000 0.286 141 W C 2.831 179.474 176.519 0.207 0.000 1.218 141 W CA 0.929 58.353 57.345 0.133 0.000 1.313 141 W CB -0.487 29.032 29.460 0.098 0.000 1.105 141 W HN 0.285 nan 8.180 nan 0.000 0.561 142 S N 0.150 116.160 115.700 0.516 0.000 2.447 142 S HA -0.154 4.314 4.470 -0.004 0.000 0.233 142 S C 1.447 176.153 174.600 0.176 0.000 1.006 142 S CA 1.111 59.506 58.200 0.326 0.000 0.957 142 S CB -0.612 62.786 63.200 0.331 0.000 0.773 142 S HN 0.202 nan 8.310 nan 0.000 0.507 143 N N 1.785 120.579 118.700 0.157 0.000 2.453 143 N HA -0.015 4.723 4.740 -0.004 0.000 0.183 143 N C 1.356 176.913 175.510 0.079 0.000 1.041 143 N CA 1.353 54.458 53.050 0.091 0.000 0.900 143 N CB -0.008 38.515 38.487 0.059 0.000 0.961 143 N HN 0.681 nan 8.380 nan 0.000 0.443 144 V N -3.463 116.520 119.914 0.115 0.000 3.253 144 V HA 0.382 4.499 4.120 -0.004 0.000 0.320 144 V C 0.398 176.565 176.094 0.121 0.000 1.442 144 V CA -0.067 62.296 62.300 0.105 0.000 1.097 144 V CB -0.122 31.768 31.823 0.112 0.000 1.008 144 V HN 0.151 nan 8.190 nan 0.000 0.463 145 T N -3.638 110.979 114.554 0.105 0.000 2.778 145 T HA 0.630 4.977 4.350 -0.004 0.000 0.293 145 T C -2.880 171.796 174.700 -0.038 0.000 1.144 145 T CA -1.136 61.001 62.100 0.062 0.000 1.010 145 T CB 1.661 70.578 68.868 0.082 0.000 1.325 145 T HN -0.028 nan 8.240 nan 0.000 0.515 146 P HA 0.320 nan 4.420 nan 0.000 0.255 146 P C 0.073 177.161 177.300 -0.353 0.000 1.248 146 P CA -0.159 62.774 63.100 -0.279 0.000 0.807 146 P CB -0.115 31.271 31.700 -0.523 0.000 1.150 147 L N 0.454 121.472 121.223 -0.342 0.000 2.453 147 L HA 0.146 4.483 4.340 -0.004 0.000 0.272 147 L C 0.858 177.458 176.870 -0.450 0.000 1.182 147 L CA 0.238 54.796 54.840 -0.469 0.000 0.858 147 L CB 0.182 41.862 42.059 -0.632 0.000 1.120 147 L HN -0.165 nan 8.230 nan 0.000 0.474 148 K N 3.873 123.987 120.400 -0.477 0.000 2.323 148 K HA 0.544 4.861 4.320 -0.004 0.000 0.259 148 K C -1.077 175.259 176.600 -0.440 0.000 0.947 148 K CA -0.446 55.680 56.287 -0.270 0.000 0.819 148 K CB 2.011 34.505 32.500 -0.010 0.000 1.109 148 K HN 0.182 nan 8.250 nan 0.000 0.429 149 F N 0.106 120.084 119.950 0.046 0.000 2.508 149 F HA 0.431 4.956 4.527 -0.004 0.000 0.325 149 F C 0.479 176.278 175.800 -0.002 0.000 1.090 149 F CA -0.586 57.353 58.000 -0.100 0.000 0.945 149 F CB 2.186 41.035 39.000 -0.252 0.000 1.156 149 F HN 0.206 nan 8.300 nan 0.000 0.463 150 S N 1.612 117.335 115.700 0.039 0.000 2.548 150 S HA 0.342 4.810 4.470 -0.004 0.000 0.276 150 S C -0.989 173.279 174.600 -0.553 0.000 1.129 150 S CA -1.002 57.157 58.200 -0.068 0.000 0.931 150 S CB 1.896 65.216 63.200 0.201 0.000 1.068 150 S HN 0.549 nan 8.310 nan 0.000 0.480 151 K N 3.728 123.707 120.400 -0.702 0.000 2.297 151 K HA 0.509 4.827 4.320 -0.004 0.000 0.286 151 K C -0.454 175.902 176.600 -0.406 0.000 1.053 151 K CA -0.391 55.313 56.287 -0.971 0.000 0.940 151 K CB 0.215 32.341 32.500 -0.624 0.000 1.019 151 K HN 0.696 nan 8.250 nan 0.000 0.475 152 I N 1.130 121.500 120.570 -0.334 0.000 2.740 152 I HA 0.392 4.560 4.170 -0.004 0.000 0.303 152 I C -0.210 175.862 176.117 -0.075 0.000 1.044 152 I CA -0.944 60.268 61.300 -0.146 0.000 1.064 152 I CB 2.066 40.002 38.000 -0.107 0.000 1.249 152 I HN 0.503 nan 8.210 nan 0.000 0.433 153 N N 2.026 120.711 118.700 -0.025 0.000 2.220 153 N HA 0.109 4.847 4.740 -0.004 0.000 0.195 153 N C 0.008 175.532 175.510 0.023 0.000 1.123 153 N CA 0.460 53.519 53.050 0.015 0.000 0.874 153 N CB 0.888 39.390 38.487 0.026 0.000 0.995 153 N HN 0.918 nan 8.380 nan 0.000 0.498 154 T N -3.285 111.276 114.554 0.012 0.000 2.843 154 T HA 0.689 5.037 4.350 -0.004 0.000 0.302 154 T C 0.148 174.856 174.700 0.013 0.000 1.232 154 T CA -0.211 61.900 62.100 0.019 0.000 1.009 154 T CB 2.538 71.418 68.868 0.019 0.000 1.254 154 T HN 0.241 nan 8.240 nan 0.000 0.504 155 G N 1.285 110.097 108.800 0.020 0.000 2.712 155 G HA2 0.152 4.109 3.960 -0.004 0.000 0.683 155 G HA3 0.152 4.109 3.960 -0.004 0.000 0.683 155 G C -0.603 174.311 174.900 0.024 0.000 1.320 155 G CA -0.662 44.450 45.100 0.019 0.000 0.847 155 G HN 0.908 nan 8.290 nan 0.000 0.553 156 M N 0.966 120.582 119.600 0.027 0.000 2.162 156 M HA 0.574 5.052 4.480 -0.004 0.000 0.356 156 M C 0.907 177.225 176.300 0.030 0.000 1.303 156 M CA -0.081 55.241 55.300 0.037 0.000 1.116 156 M CB 0.391 33.016 32.600 0.042 0.000 1.632 156 M HN 1.332 nan 8.290 nan 0.000 0.469 157 A N 3.285 126.128 122.820 0.039 0.000 2.256 157 A HA 0.435 4.753 4.320 -0.004 0.000 0.318 157 A C 0.731 178.356 177.584 0.069 0.000 1.103 157 A CA -0.583 51.466 52.037 0.020 0.000 0.860 157 A CB 0.656 19.669 19.000 0.022 0.000 1.182 157 A HN 0.822 nan 8.150 nan 0.000 0.501 158 D N -0.269 120.155 120.400 0.039 0.000 2.137 158 D HA 0.045 4.682 4.640 -0.004 0.000 0.202 158 D C 0.105 176.573 176.300 0.280 0.000 0.970 158 D CA 1.560 55.650 54.000 0.151 0.000 0.837 158 D CB 0.129 40.848 40.800 -0.135 0.000 0.981 158 D HN 0.449 nan 8.370 nan 0.000 0.475 159 I N 1.521 122.193 120.570 0.168 0.000 2.410 159 I HA 0.161 4.329 4.170 -0.004 0.000 0.286 159 I C -0.950 175.315 176.117 0.246 0.000 1.009 159 I CA -0.845 60.613 61.300 0.263 0.000 1.111 159 I CB 2.429 40.593 38.000 0.274 0.000 1.262 159 I HN -0.182 nan 8.210 nan 0.000 0.443 160 L N 8.408 129.777 121.223 0.243 0.000 2.282 160 L HA 0.512 4.849 4.340 -0.004 0.000 0.288 160 L C -0.614 176.404 176.870 0.248 0.000 1.033 160 L CA -0.307 54.668 54.840 0.225 0.000 0.807 160 L CB 1.609 43.793 42.059 0.208 0.000 1.209 160 L HN 0.269 nan 8.230 nan 0.000 0.423 161 V N 6.231 126.270 119.914 0.209 0.000 2.350 161 V HA 0.509 4.627 4.120 -0.004 0.000 0.276 161 V C -0.296 175.852 176.094 0.090 0.000 1.028 161 V CA -0.498 61.897 62.300 0.158 0.000 0.860 161 V CB 1.469 33.325 31.823 0.056 0.000 0.990 161 V HN 0.548 nan 8.190 nan 0.000 0.453 162 V N 5.521 125.520 119.914 0.141 0.000 2.656 162 V HA 0.551 4.668 4.120 -0.004 0.000 0.307 162 V C -0.754 175.290 176.094 -0.083 0.000 1.051 162 V CA -0.687 61.658 62.300 0.074 0.000 0.893 162 V CB 2.014 33.892 31.823 0.092 0.000 0.999 162 V HN 0.640 nan 8.190 nan 0.000 0.426 163 F N 2.724 122.689 119.950 0.024 0.000 2.427 163 F HA 0.838 5.362 4.527 -0.005 0.000 0.346 163 F C 0.468 176.274 175.800 0.010 0.000 1.120 163 F CA -0.168 57.838 58.000 0.009 0.000 1.033 163 F CB 1.884 40.846 39.000 -0.063 0.000 1.126 163 F HN 0.657 nan 8.300 nan 0.000 0.462 164 A N 3.990 126.896 122.820 0.143 0.000 2.612 164 A HA 0.890 5.207 4.320 -0.004 0.000 0.293 164 A C -1.220 176.444 177.584 0.134 0.000 1.075 164 A CA -1.112 50.958 52.037 0.055 0.000 0.680 164 A CB 1.857 20.733 19.000 -0.207 0.000 1.279 164 A HN 0.804 nan 8.150 nan 0.000 0.411 165 R N 0.733 121.332 120.500 0.164 0.000 2.854 165 R HA 0.813 5.150 4.340 -0.004 0.000 0.271 165 R C 0.698 177.172 176.300 0.290 0.000 0.996 165 R CA -0.257 55.984 56.100 0.235 0.000 0.961 165 R CB 0.945 31.338 30.300 0.156 0.000 1.182 165 R HN 2.290 nan 8.270 nan 0.000 0.479 166 G N 1.149 110.144 108.800 0.325 0.000 2.632 166 G HA2 -0.339 3.618 3.960 -0.004 0.000 0.322 166 G HA3 -0.339 3.618 3.960 -0.004 0.000 0.322 166 G C -0.078 175.014 174.900 0.320 0.000 1.326 166 G CA 0.282 45.546 45.100 0.274 0.000 0.986 166 G HN 1.044 nan 8.290 nan 0.000 0.541 167 A N 1.136 124.065 122.820 0.183 0.000 2.396 167 A HA 0.563 4.880 4.320 -0.004 0.000 0.279 167 A C 0.816 178.468 177.584 0.113 0.000 1.165 167 A CA 0.916 53.003 52.037 0.083 0.000 0.824 167 A CB -0.207 18.791 19.000 -0.002 0.000 1.100 167 A HN 1.552 nan 8.150 nan 0.000 0.516 168 H N 2.114 121.160 119.070 -0.039 0.000 2.649 168 H HA 0.379 4.933 4.556 -0.005 0.000 0.258 168 H C 0.707 175.984 175.328 -0.085 0.000 1.165 168 H CA 0.091 56.113 56.048 -0.042 0.000 1.006 168 H CB -0.337 29.412 29.762 -0.020 0.000 1.743 168 H HN 1.416 nan 8.280 nan 0.000 0.609 169 G N 2.627 111.232 108.800 -0.325 0.000 2.165 169 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.226 169 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.226 169 G C -0.109 174.556 174.900 -0.392 0.000 1.035 169 G CA 0.327 45.221 45.100 -0.344 0.000 0.744 169 G HN 0.614 nan 8.290 nan 0.000 0.501 170 D N -1.686 118.452 120.400 -0.436 0.000 2.562 170 D HA 0.321 4.959 4.640 -0.004 0.000 0.246 170 D C 0.977 177.289 176.300 0.020 0.000 1.347 170 D CA -0.501 53.405 54.000 -0.156 0.000 0.800 170 D CB -0.711 40.141 40.800 0.086 0.000 1.111 170 D HN 0.747 nan 8.370 nan 0.000 0.508 171 F N -0.134 119.715 119.950 -0.169 0.000 2.953 171 F HA -0.208 4.317 4.527 -0.004 0.000 0.292 171 F C -0.276 175.235 175.800 -0.480 0.000 0.747 171 F CA 0.512 58.349 58.000 -0.272 0.000 1.222 171 F CB -2.555 36.277 39.000 -0.280 0.000 1.457 171 F HN 0.272 nan 8.300 nan 0.000 0.383 172 H N -0.816 118.223 119.070 -0.052 0.000 2.439 172 H HA 0.670 5.223 4.556 -0.005 0.000 0.228 172 H C 0.379 175.664 175.328 -0.071 0.000 1.423 172 H CA -0.119 55.902 56.048 -0.045 0.000 1.386 172 H CB 0.365 30.043 29.762 -0.141 0.000 1.641 172 H HN 0.358 nan 8.280 nan 0.000 0.508 173 A N 0.999 123.815 122.820 -0.006 0.000 2.520 173 A HA 0.181 4.498 4.320 -0.004 0.000 0.235 173 A C -0.233 177.435 177.584 0.140 0.000 1.065 173 A CA 0.161 52.223 52.037 0.041 0.000 0.764 173 A CB 0.018 19.052 19.000 0.056 0.000 1.002 173 A HN 0.382 nan 8.150 nan 0.000 0.502 174 F N 0.184 120.322 119.950 0.315 0.000 2.368 174 F HA 0.305 4.829 4.527 -0.005 0.000 0.308 174 F C 1.173 177.048 175.800 0.125 0.000 1.198 174 F CA 0.009 58.121 58.000 0.187 0.000 1.130 174 F CB 0.797 39.859 39.000 0.103 0.000 1.300 174 F HN 0.649 nan 8.300 nan 0.000 0.537 175 D N -0.802 119.801 120.400 0.338 0.000 2.670 175 D HA 0.373 5.011 4.640 -0.004 0.000 0.255 175 D C 0.629 176.996 176.300 0.112 0.000 1.286 175 D CA 0.063 54.173 54.000 0.183 0.000 0.830 175 D CB -0.113 40.777 40.800 0.150 0.000 1.065 175 D HN 0.761 nan 8.370 nan 0.000 0.486 176 G N 0.909 109.775 108.800 0.110 0.000 2.752 176 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.234 176 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.234 176 G C -0.336 174.563 174.900 -0.001 0.000 1.367 176 G CA -0.452 44.678 45.100 0.050 0.000 0.879 176 G HN 0.543 nan 8.290 nan 0.000 0.563 177 K N 0.845 121.228 120.400 -0.027 0.000 2.451 177 K HA 0.479 4.796 4.320 -0.004 0.000 0.280 177 K C 1.146 177.702 176.600 -0.072 0.000 1.020 177 K CA 1.381 57.624 56.287 -0.073 0.000 1.008 177 K CB -0.210 32.246 32.500 -0.074 0.000 0.917 177 K HN 2.448 nan 8.250 nan 0.000 0.478 178 G N 2.354 111.086 108.800 -0.112 0.000 2.627 178 G HA2 0.089 4.046 3.960 -0.004 0.000 0.214 178 G HA3 0.089 4.046 3.960 -0.004 0.000 0.214 178 G C 0.434 175.296 174.900 -0.064 0.000 1.331 178 G CA -0.435 44.607 45.100 -0.097 0.000 0.891 178 G HN 1.290 nan 8.290 nan 0.000 0.539 179 G N -0.711 108.067 108.800 -0.037 0.000 2.611 179 G HA2 -0.095 3.862 3.960 -0.004 0.000 0.301 179 G HA3 -0.095 3.862 3.960 -0.004 0.000 0.301 179 G C 0.651 175.550 174.900 -0.002 0.000 1.233 179 G CA 0.877 45.975 45.100 -0.003 0.000 0.993 179 G HN 1.778 nan 8.290 nan 0.000 0.553 180 I N 2.085 122.683 120.570 0.047 0.000 2.533 180 I HA 0.188 4.355 4.170 -0.004 0.000 0.284 180 I C 1.633 177.751 176.117 0.001 0.000 1.109 180 I CA -0.064 61.280 61.300 0.073 0.000 1.412 180 I CB 0.888 39.006 38.000 0.197 0.000 1.396 180 I HN 0.412 nan 8.210 nan 0.000 0.543 181 L N 6.338 127.541 121.223 -0.033 0.000 2.416 181 L HA 0.432 4.769 4.340 -0.004 0.000 0.216 181 L C 0.824 177.644 176.870 -0.082 0.000 1.098 181 L CA 0.136 54.930 54.840 -0.077 0.000 0.840 181 L CB -0.284 41.749 42.059 -0.043 0.000 0.981 181 L HN 0.807 nan 8.230 nan 0.000 0.462 182 A N -0.845 121.923 122.820 -0.087 0.000 2.456 182 A HA 0.591 4.909 4.320 -0.004 0.000 0.294 182 A C -1.513 176.062 177.584 -0.015 0.000 1.057 182 A CA -0.590 51.325 52.037 -0.204 0.000 0.623 182 A CB 0.847 19.577 19.000 -0.450 0.000 1.338 182 A HN 0.327 nan 8.150 nan 0.000 0.464 183 H N -1.727 117.324 119.070 -0.032 0.000 3.003 183 H HA 0.844 5.398 4.556 -0.004 0.000 0.327 183 H C -0.745 174.300 175.328 -0.472 0.000 1.353 183 H CA -0.626 55.283 56.048 -0.232 0.000 1.142 183 H CB 1.264 30.864 29.762 -0.270 0.000 1.864 183 H HN 1.969 nan 8.280 nan 0.000 0.529 184 A N 1.126 123.678 122.820 -0.447 0.000 2.593 184 A HA 0.662 4.979 4.320 -0.004 0.000 0.290 184 A C -2.077 175.047 177.584 -0.768 0.000 1.126 184 A CA -0.825 50.908 52.037 -0.508 0.000 0.695 184 A CB 1.685 20.569 19.000 -0.193 0.000 1.290 184 A HN 0.417 nan 8.150 nan 0.000 0.414 185 F N 0.600 120.442 119.950 -0.179 0.000 2.482 185 F HA 0.581 5.105 4.527 -0.004 0.000 0.331 185 F C 1.183 176.924 175.800 -0.097 0.000 1.115 185 F CA -0.180 57.718 58.000 -0.171 0.000 0.955 185 F CB 2.026 40.928 39.000 -0.163 0.000 1.136 185 F HN 0.811 nan 8.300 nan 0.000 0.452 186 G N 2.018 110.837 108.800 0.030 0.000 2.699 186 G HA2 0.324 4.281 3.960 -0.004 0.000 0.246 186 G HA3 0.324 4.281 3.960 -0.004 0.000 0.246 186 G C -2.735 172.089 174.900 -0.126 0.000 1.219 186 G CA -1.335 43.749 45.100 -0.026 0.000 0.866 186 G HN 0.341 nan 8.290 nan 0.000 0.572 187 P HA 0.238 nan 4.420 nan 0.000 0.258 187 P C 0.507 177.525 177.300 -0.470 0.000 1.172 187 P CA 1.026 63.653 63.100 -0.787 0.000 0.762 187 P CB 0.739 31.932 31.700 -0.846 0.000 0.764 188 G N 1.434 109.964 108.800 -0.450 0.000 2.489 188 G HA2 0.495 4.452 3.960 -0.004 0.000 0.305 188 G HA3 0.495 4.452 3.960 -0.004 0.000 0.305 188 G C -0.972 173.808 174.900 -0.200 0.000 1.311 188 G CA -0.476 44.474 45.100 -0.250 0.000 0.813 188 G HN 0.455 nan 8.290 nan 0.000 0.480 189 S N -1.027 114.597 115.700 -0.126 0.000 2.693 189 S HA 0.764 5.232 4.470 -0.004 0.000 0.276 189 S C 1.380 175.938 174.600 -0.071 0.000 1.192 189 S CA 0.825 58.977 58.200 -0.080 0.000 0.994 189 S CB 1.072 64.237 63.200 -0.059 0.000 1.012 189 S HN 2.742 nan 8.310 nan 0.000 0.550 190 G N 1.349 110.126 108.800 -0.039 0.000 2.620 190 G HA2 -0.352 3.605 3.960 -0.004 0.000 0.315 190 G HA3 -0.352 3.605 3.960 -0.004 0.000 0.315 190 G C 0.735 175.610 174.900 -0.042 0.000 1.179 190 G CA 0.502 45.580 45.100 -0.037 0.000 0.971 190 G HN 1.065 nan 8.290 nan 0.000 0.544 191 I N 3.431 123.931 120.570 -0.117 0.000 2.614 191 I HA 0.148 4.315 4.170 -0.004 0.000 0.258 191 I C 2.043 178.079 176.117 -0.134 0.000 1.189 191 I CA 0.984 62.168 61.300 -0.193 0.000 1.462 191 I CB -0.832 36.872 38.000 -0.493 0.000 1.092 191 I HN 0.708 nan 8.210 nan 0.000 0.442 192 G N 0.561 109.299 108.800 -0.103 0.000 2.093 192 G HA2 0.181 4.138 3.960 -0.004 0.000 0.250 192 G HA3 0.181 4.138 3.960 -0.004 0.000 0.250 192 G C 1.044 175.984 174.900 0.067 0.000 1.056 192 G CA 0.351 45.415 45.100 -0.060 0.000 0.916 192 G HN 0.706 nan 8.290 nan 0.000 0.421 193 G N 2.367 111.267 108.800 0.167 0.000 2.234 193 G HA2 -0.259 3.699 3.960 -0.004 0.000 0.235 193 G HA3 -0.259 3.699 3.960 -0.004 0.000 0.235 193 G C 0.278 175.381 174.900 0.337 0.000 0.997 193 G CA 0.326 45.663 45.100 0.395 0.000 0.623 193 G HN 0.813 nan 8.290 nan 0.000 0.514 194 D N 1.128 121.693 120.400 0.274 0.000 2.382 194 D HA 0.564 5.201 4.640 -0.004 0.000 0.240 194 D C 0.525 176.877 176.300 0.088 0.000 1.146 194 D CA 1.094 55.225 54.000 0.218 0.000 0.897 194 D CB 1.314 42.247 40.800 0.220 0.000 1.197 194 D HN 0.918 nan 8.370 nan 0.000 0.432 195 A N 2.037 124.890 122.820 0.056 0.000 2.332 195 A HA 0.433 4.751 4.320 -0.004 0.000 0.300 195 A C -0.998 176.588 177.584 0.005 0.000 1.153 195 A CA -0.656 51.327 52.037 -0.090 0.000 0.764 195 A CB 0.464 19.445 19.000 -0.031 0.000 1.174 195 A HN 0.632 nan 8.150 nan 0.000 0.467 196 H N 0.919 119.932 119.070 -0.095 0.000 2.457 196 H HA 0.548 5.101 4.556 -0.004 0.000 0.335 196 H C -1.454 173.648 175.328 -0.378 0.000 1.115 196 H CA -0.426 55.603 56.048 -0.031 0.000 1.219 196 H CB 1.652 31.552 29.762 0.230 0.000 1.471 196 H HN 0.595 nan 8.280 nan 0.000 0.491 197 F N 1.188 120.997 119.950 -0.235 0.000 2.449 197 F HA 0.080 4.604 4.527 -0.005 0.000 0.342 197 F C 0.281 175.840 175.800 -0.401 0.000 1.127 197 F CA -1.077 56.644 58.000 -0.465 0.000 0.975 197 F CB 1.265 39.616 39.000 -1.081 0.000 1.146 197 F HN 0.533 nan 8.300 nan 0.000 0.444 198 D N 3.274 123.271 120.400 -0.672 0.000 2.368 198 D HA -0.081 4.557 4.640 -0.004 0.000 0.268 198 D C 1.042 177.391 176.300 0.081 0.000 1.298 198 D CA 0.610 54.060 54.000 -0.916 0.000 0.938 198 D CB 0.660 40.750 40.800 -1.184 0.000 1.101 198 D HN 0.747 nan 8.370 nan 0.000 0.509 199 E N 2.497 122.798 120.200 0.169 0.000 2.418 199 E HA -0.137 4.211 4.350 -0.004 0.000 0.197 199 E C 0.450 177.177 176.600 0.212 0.000 1.026 199 E CA 0.413 57.028 56.400 0.358 0.000 0.862 199 E CB 0.372 30.234 29.700 0.271 0.000 0.799 199 E HN 0.450 nan 8.360 nan 0.000 0.518 200 D N 0.779 121.229 120.400 0.083 0.000 2.347 200 D HA -0.057 4.581 4.640 -0.004 0.000 0.215 200 D C 0.295 176.561 176.300 -0.057 0.000 0.976 200 D CA 0.547 54.562 54.000 0.025 0.000 0.884 200 D CB 0.138 40.947 40.800 0.015 0.000 0.915 200 D HN 0.176 nan 8.370 nan 0.000 0.526 201 E N 0.055 120.156 120.200 -0.165 0.000 2.391 201 E HA 0.091 4.438 4.350 -0.004 0.000 0.255 201 E C -0.267 176.077 176.600 -0.426 0.000 1.187 201 E CA -0.382 55.747 56.400 -0.452 0.000 0.941 201 E CB 0.565 29.658 29.700 -1.013 0.000 1.010 201 E HN -0.027 nan 8.360 nan 0.000 0.458 202 F N 1.372 120.951 119.950 -0.618 0.000 2.347 202 F HA 0.285 4.811 4.527 -0.001 0.000 0.366 202 F C -1.130 174.379 175.800 -0.485 0.000 1.107 202 F CA -1.278 56.478 58.000 -0.407 0.000 1.058 202 F CB 0.314 39.172 39.000 -0.236 0.000 1.236 202 F HN 0.278 nan 8.300 nan 0.000 0.456 203 W N 5.283 126.311 121.300 -0.455 0.000 2.287 203 W HA 0.481 5.140 4.660 -0.001 0.000 0.313 203 W C 0.159 176.339 176.519 -0.565 0.000 1.267 203 W CA -0.322 56.797 57.345 -0.377 0.000 1.201 203 W CB 1.309 30.659 29.460 -0.183 0.000 1.196 203 W HN 0.625 nan 8.180 nan 0.000 0.536 204 T N -2.174 112.306 114.554 -0.123 0.000 2.906 204 T HA 0.331 4.678 4.350 -0.004 0.000 0.295 204 T C 0.858 175.554 174.700 -0.006 0.000 1.075 204 T CA -0.296 61.712 62.100 -0.154 0.000 1.005 204 T CB 1.533 70.298 68.868 -0.172 0.000 1.136 204 T HN 0.458 nan 8.240 nan 0.000 0.498 205 T N -1.357 113.172 114.554 -0.041 0.000 2.985 205 T HA 0.116 4.464 4.350 -0.004 0.000 0.266 205 T C 0.711 175.195 174.700 -0.361 0.000 1.076 205 T CA 0.962 62.972 62.100 -0.149 0.000 1.135 205 T CB -0.546 68.221 68.868 -0.169 0.000 0.890 205 T HN 0.828 nan 8.240 nan 0.000 0.480 206 H N 0.825 119.955 119.070 0.100 0.000 4.071 206 H HA 0.539 5.092 4.556 -0.005 0.000 0.384 206 H C 1.229 176.544 175.328 -0.023 0.000 1.441 206 H CA -0.035 56.089 56.048 0.127 0.000 1.200 206 H CB 0.577 30.382 29.762 0.072 0.000 0.860 206 H HN 0.170 nan 8.280 nan 0.000 0.765 207 S N 0.331 115.911 115.700 -0.201 0.000 2.679 207 S HA 0.125 4.592 4.470 -0.004 0.000 0.233 207 S C 1.768 176.251 174.600 -0.194 0.000 0.951 207 S CA 0.134 57.977 58.200 -0.594 0.000 0.973 207 S CB -0.388 62.063 63.200 -1.250 0.000 0.778 207 S HN 0.691 nan 8.310 nan 0.000 0.477 208 G N 1.401 110.178 108.800 -0.039 0.000 2.442 208 G HA2 0.309 4.266 3.960 -0.004 0.000 0.219 208 G HA3 0.309 4.266 3.960 -0.004 0.000 0.219 208 G C 0.749 175.716 174.900 0.111 0.000 1.141 208 G CA 0.760 45.898 45.100 0.062 0.000 0.763 208 G HN 0.803 nan 8.290 nan 0.000 0.554 209 G N -1.596 107.232 108.800 0.046 0.000 3.535 209 G HA2 0.365 4.323 3.960 -0.004 0.000 0.169 209 G HA3 0.365 4.323 3.960 -0.004 0.000 0.169 209 G C -0.810 174.017 174.900 -0.122 0.000 1.241 209 G CA 0.332 45.459 45.100 0.044 0.000 1.334 209 G HN 0.112 nan 8.290 nan 0.000 0.717 210 T N 2.610 116.987 114.554 -0.294 0.000 2.727 210 T HA 0.320 4.668 4.350 -0.004 0.000 0.298 210 T C 0.135 174.825 174.700 -0.017 0.000 0.942 210 T CA -0.335 61.508 62.100 -0.429 0.000 0.997 210 T CB 0.409 68.747 68.868 -0.883 0.000 0.917 210 T HN 0.383 nan 8.240 nan 0.000 0.487 211 N N 3.303 122.182 118.700 0.299 0.000 2.440 211 N HA -0.029 4.708 4.740 -0.004 0.000 0.265 211 N C 0.941 176.756 175.510 0.507 0.000 1.239 211 N CA -0.329 52.986 53.050 0.441 0.000 0.909 211 N CB 0.630 39.481 38.487 0.606 0.000 1.066 211 N HN 0.410 nan 8.380 nan 0.000 0.474 212 L N 6.894 128.380 121.223 0.439 0.000 2.072 212 L HA -0.025 4.312 4.340 -0.004 0.000 0.205 212 L C 1.864 178.813 176.870 0.132 0.000 1.079 212 L CA 1.532 56.549 54.840 0.295 0.000 0.752 212 L CB -1.074 41.035 42.059 0.082 0.000 0.906 212 L HN 0.649 nan 8.230 nan 0.000 0.436 213 F N 0.224 120.167 119.950 -0.011 0.000 2.043 213 F HA -0.278 4.246 4.527 -0.005 0.000 0.297 213 F C 2.081 177.792 175.800 -0.148 0.000 1.121 213 F CA 2.247 60.172 58.000 -0.125 0.000 1.199 213 F CB -0.662 38.242 39.000 -0.160 0.000 0.968 213 F HN 0.078 nan 8.300 nan 0.000 0.478 214 L N -0.418 120.615 121.223 -0.318 0.000 2.083 214 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 214 L C 2.346 179.117 176.870 -0.166 0.000 1.083 214 L CA 1.808 56.361 54.840 -0.479 0.000 0.752 214 L CB -1.262 40.661 42.059 -0.227 0.000 0.899 214 L HN 0.213 nan 8.230 nan 0.000 0.433 215 T N -0.081 114.551 114.554 0.131 0.000 2.746 215 T HA -0.168 4.180 4.350 -0.004 0.000 0.267 215 T C 2.056 176.866 174.700 0.182 0.000 1.039 215 T CA 1.311 63.568 62.100 0.261 0.000 1.142 215 T CB -0.263 68.913 68.868 0.514 0.000 0.866 215 T HN 0.449 nan 8.240 nan 0.000 0.444 216 A N 1.164 124.042 122.820 0.096 0.000 1.877 216 A HA -0.069 4.248 4.320 -0.004 0.000 0.216 216 A C 2.605 180.100 177.584 -0.147 0.000 1.186 216 A CA 1.501 53.551 52.037 0.023 0.000 0.620 216 A CB -1.179 17.710 19.000 -0.185 0.000 0.822 216 A HN 0.332 nan 8.150 nan 0.000 0.443 217 V N -0.284 119.436 119.914 -0.322 0.000 2.282 217 V HA -0.365 3.753 4.120 -0.004 0.000 0.249 217 V C 2.467 178.645 176.094 0.140 0.000 1.057 217 V CA 2.747 64.916 62.300 -0.219 0.000 1.032 217 V CB -1.073 30.379 31.823 -0.618 0.000 0.645 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.161 119.219 119.070 -0.019 0.000 2.293 218 H HA -0.154 4.400 4.556 -0.003 0.000 0.300 218 H C 2.371 177.671 175.328 -0.048 0.000 1.082 218 H CA 2.052 58.119 56.048 0.032 0.000 1.308 218 H CB 0.090 29.885 29.762 0.055 0.000 1.375 218 H HN 0.357 nan 8.280 nan 0.000 0.495 219 E N 0.448 120.721 120.200 0.121 0.000 2.077 219 E HA -0.141 4.206 4.350 -0.004 0.000 0.193 219 E C 2.556 179.090 176.600 -0.109 0.000 0.989 219 E CA 1.098 57.512 56.400 0.023 0.000 0.800 219 E CB -0.257 29.342 29.700 -0.169 0.000 0.746 219 E HN 0.623 nan 8.360 nan 0.000 0.452 220 I N 1.026 121.483 120.570 -0.188 0.000 2.286 220 I HA -0.195 3.973 4.170 -0.004 0.000 0.248 220 I C 2.476 178.322 176.117 -0.452 0.000 1.115 220 I CA 1.209 62.295 61.300 -0.357 0.000 1.392 220 I CB -0.613 37.025 38.000 -0.604 0.000 1.065 220 I HN 0.119 nan 8.210 nan 0.000 0.418 221 G N 0.344 108.857 108.800 -0.479 0.000 2.513 221 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.219 221 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.219 221 G C 1.536 176.124 174.900 -0.520 0.000 1.160 221 G CA 0.973 45.604 45.100 -0.783 0.000 0.767 221 G HN 0.376 nan 8.290 nan 0.000 0.571 222 H N 0.526 119.410 119.070 -0.311 0.000 2.357 222 H HA 0.027 4.580 4.556 -0.004 0.000 0.301 222 H C 3.040 178.284 175.328 -0.141 0.000 1.082 222 H CA 1.348 57.251 56.048 -0.243 0.000 1.342 222 H CB -0.429 29.186 29.762 -0.245 0.000 1.389 222 H HN 0.294 nan 8.280 nan 0.000 0.511 223 S N 0.603 116.324 115.700 0.034 0.000 2.440 223 S HA -0.062 4.406 4.470 -0.004 0.000 0.238 223 S C 2.205 177.007 174.600 0.335 0.000 1.010 223 S CA 0.600 58.899 58.200 0.165 0.000 0.972 223 S CB -0.123 63.179 63.200 0.170 0.000 0.774 223 S HN 0.290 nan 8.310 nan 0.000 0.501 224 L N -0.150 121.160 121.223 0.146 0.000 2.509 224 L HA 0.246 4.583 4.340 -0.004 0.000 0.222 224 L C 1.742 178.772 176.870 0.266 0.000 1.123 224 L CA 0.539 55.554 54.840 0.293 0.000 0.856 224 L CB -0.131 41.907 42.059 -0.034 0.000 0.985 224 L HN 0.508 nan 8.230 nan 0.000 0.456 225 G N -0.194 108.648 108.800 0.070 0.000 2.205 225 G HA2 -0.171 3.786 3.960 -0.004 0.000 0.180 225 G HA3 -0.171 3.786 3.960 -0.004 0.000 0.180 225 G C 0.093 174.964 174.900 -0.048 0.000 1.004 225 G CA -0.618 44.489 45.100 0.011 0.000 0.670 225 G HN 0.090 nan 8.290 nan 0.000 0.496 226 L N 1.014 122.170 121.223 -0.112 0.000 2.395 226 L HA 0.651 4.989 4.340 -0.004 0.000 0.269 226 L C 1.338 178.131 176.870 -0.129 0.000 1.133 226 L CA 0.044 54.792 54.840 -0.153 0.000 0.812 226 L CB 1.164 43.060 42.059 -0.271 0.000 1.125 226 L HN 0.224 nan 8.230 nan 0.000 0.452 227 G N -0.338 108.397 108.800 -0.108 0.000 2.938 227 G HA2 0.388 4.345 3.960 -0.004 0.000 0.258 227 G HA3 0.388 4.345 3.960 -0.004 0.000 0.258 227 G C -0.914 173.910 174.900 -0.127 0.000 1.356 227 G CA -0.605 44.430 45.100 -0.109 0.000 1.052 227 G HN 0.617 nan 8.290 nan 0.000 0.550 228 H N -1.039 118.077 119.070 0.076 0.000 2.615 228 H HA 0.440 4.993 4.556 -0.004 0.000 0.363 228 H C 0.278 175.649 175.328 0.072 0.000 1.148 228 H CA 0.421 56.510 56.048 0.069 0.000 1.401 228 H CB 1.340 31.148 29.762 0.077 0.000 1.461 228 H HN 0.392 nan 8.280 nan 0.000 0.588 229 S N 0.281 116.151 115.700 0.283 0.000 2.501 229 S HA 0.152 4.620 4.470 -0.004 0.000 0.301 229 S C 0.847 175.646 174.600 0.332 0.000 1.096 229 S CA -0.443 57.906 58.200 0.247 0.000 1.063 229 S CB 0.944 64.286 63.200 0.237 0.000 1.042 229 S HN 0.729 nan 8.310 nan 0.000 0.494 230 S N 2.081 117.938 115.700 0.262 0.000 2.575 230 S HA 0.114 4.582 4.470 -0.004 0.000 0.215 230 S C 0.175 174.934 174.600 0.265 0.000 0.966 230 S CA -0.221 58.163 58.200 0.306 0.000 0.911 230 S CB -0.216 63.090 63.200 0.176 0.000 0.780 230 S HN 0.726 nan 8.310 nan 0.000 0.514 231 D N 3.093 123.602 120.400 0.180 0.000 2.336 231 D HA 0.285 4.923 4.640 -0.004 0.000 0.249 231 D C -1.895 174.258 176.300 -0.245 0.000 1.213 231 D CA -2.282 51.718 54.000 0.001 0.000 0.870 231 D CB 1.527 42.337 40.800 0.016 0.000 1.076 231 D HN 0.026 nan 8.370 nan 0.000 0.483 232 P HA -0.111 nan 4.420 nan 0.000 0.223 232 P C 0.631 177.593 177.300 -0.563 0.000 1.144 232 P CA 1.089 63.552 63.100 -1.062 0.000 0.783 232 P CB 0.261 31.575 31.700 -0.642 0.000 0.771 233 K N -1.322 118.907 120.400 -0.286 0.000 2.379 233 K HA 0.244 4.562 4.320 -0.004 0.000 0.194 233 K C 0.911 177.458 176.600 -0.089 0.000 1.031 233 K CA -0.117 56.071 56.287 -0.164 0.000 1.037 233 K CB 0.200 32.626 32.500 -0.124 0.000 0.824 233 K HN 0.067 nan 8.250 nan 0.000 0.516 234 A N 1.193 123.990 122.820 -0.038 0.000 2.371 234 A HA 0.085 4.403 4.320 -0.004 0.000 0.257 234 A C 1.280 178.963 177.584 0.165 0.000 1.089 234 A CA -0.275 51.804 52.037 0.070 0.000 0.794 234 A CB 0.907 19.985 19.000 0.129 0.000 1.029 234 A HN 0.017 nan 8.150 nan 0.000 0.488 235 V N 2.569 122.586 119.914 0.171 0.000 2.515 235 V HA -0.136 3.981 4.120 -0.004 0.000 0.250 235 V C 1.714 178.018 176.094 0.350 0.000 1.058 235 V CA 1.816 64.269 62.300 0.255 0.000 1.064 235 V CB -0.440 31.530 31.823 0.244 0.000 0.675 235 V HN 0.799 nan 8.190 nan 0.000 0.461 236 M N -0.667 119.081 119.600 0.246 0.000 2.659 236 M HA 0.116 4.594 4.480 -0.004 0.000 0.243 236 M C 0.636 177.179 176.300 0.404 0.000 1.111 236 M CA -0.336 55.044 55.300 0.132 0.000 1.070 236 M CB -1.447 31.161 32.600 0.013 0.000 1.525 236 M HN 0.328 nan 8.290 nan 0.000 0.517 237 F N 3.019 123.109 119.950 0.234 0.000 2.602 237 F HA 0.079 4.603 4.527 -0.004 0.000 0.367 237 F C -1.412 174.495 175.800 0.179 0.000 1.126 237 F CA -1.608 56.490 58.000 0.163 0.000 1.321 237 F CB 0.471 39.524 39.000 0.088 0.000 1.094 237 F HN -0.000 nan 8.300 nan 0.000 0.594 238 P HA -0.022 nan 4.420 nan 0.000 0.234 238 P C -0.563 176.500 177.300 -0.395 0.000 1.167 238 P CA 1.072 63.795 63.100 -0.628 0.000 0.763 238 P CB 0.043 31.236 31.700 -0.844 0.000 0.835 239 T N -0.177 114.193 114.554 -0.307 0.000 2.770 239 T HA 0.222 4.570 4.350 -0.004 0.000 0.283 239 T C -0.723 174.044 174.700 0.112 0.000 0.988 239 T CA -0.523 61.547 62.100 -0.049 0.000 0.957 239 T CB 0.426 69.304 68.868 0.018 0.000 0.930 239 T HN -0.075 nan 8.240 nan 0.000 0.443 240 Y N 3.438 123.727 120.300 -0.019 0.000 2.610 240 Y HA 0.285 4.834 4.550 -0.003 0.000 0.332 240 Y C 0.399 176.349 175.900 0.083 0.000 1.201 240 Y CA 0.458 58.571 58.100 0.021 0.000 1.465 240 Y CB 0.389 38.852 38.460 0.004 0.000 1.283 240 Y HN 0.466 nan 8.280 nan 0.000 0.563 241 K N 6.683 126.798 120.400 -0.475 0.000 2.589 241 K HA 0.099 4.417 4.320 -0.004 0.000 0.253 241 K C -1.911 174.414 176.600 -0.457 0.000 0.974 241 K CA -0.802 55.333 56.287 -0.254 0.000 0.835 241 K CB 0.860 33.349 32.500 -0.017 0.000 1.272 241 K HN 0.722 nan 8.250 nan 0.000 0.444 242 Y N 3.574 123.655 120.300 -0.365 0.000 2.712 242 Y HA 0.173 4.721 4.550 -0.003 0.000 0.333 242 Y C -0.359 175.506 175.900 -0.059 0.000 1.225 242 Y CA 0.628 58.619 58.100 -0.182 0.000 1.499 242 Y CB 0.618 39.124 38.460 0.076 0.000 1.288 242 Y HN 0.248 nan 8.280 nan 0.000 0.575 243 V N 3.619 123.022 119.914 -0.852 0.000 2.841 243 V HA 0.339 4.457 4.120 -0.004 0.000 0.310 243 V C -0.651 174.972 176.094 -0.784 0.000 1.090 243 V CA -1.307 60.680 62.300 -0.521 0.000 0.930 243 V CB 1.748 33.472 31.823 -0.165 0.000 1.014 243 V HN 0.781 nan 8.190 nan 0.000 0.425 244 D N 3.043 123.256 120.400 -0.310 0.000 2.581 244 D HA -0.039 4.598 4.640 -0.004 0.000 0.238 244 D C 1.134 177.407 176.300 -0.045 0.000 1.145 244 D CA 0.787 54.746 54.000 -0.069 0.000 0.866 244 D CB 1.047 41.885 40.800 0.063 0.000 1.151 244 D HN 0.838 nan 8.370 nan 0.000 0.500 245 I N 1.533 122.121 120.570 0.031 0.000 3.111 245 I HA -0.041 4.127 4.170 -0.004 0.000 0.272 245 I C 1.138 177.293 176.117 0.063 0.000 1.268 245 I CA 0.614 61.950 61.300 0.060 0.000 1.467 245 I CB -0.354 37.660 38.000 0.023 0.000 1.087 245 I HN 0.106 nan 8.210 nan 0.000 0.467 246 N N 0.550 119.300 118.700 0.084 0.000 2.424 246 N HA 0.006 4.743 4.740 -0.004 0.000 0.178 246 N C 1.383 176.933 175.510 0.067 0.000 1.060 246 N CA 1.197 54.286 53.050 0.065 0.000 0.901 246 N CB -0.156 38.372 38.487 0.068 0.000 0.979 246 N HN 0.425 nan 8.380 nan 0.000 0.451 247 T N -0.153 114.446 114.554 0.076 0.000 3.014 247 T HA 0.147 4.494 4.350 -0.004 0.000 0.250 247 T C 0.288 175.016 174.700 0.047 0.000 1.060 247 T CA -0.530 61.596 62.100 0.044 0.000 1.040 247 T CB -0.013 68.869 68.868 0.024 0.000 0.971 247 T HN 0.129 nan 8.240 nan 0.000 0.497 248 F N 3.548 123.481 119.950 -0.028 0.000 2.629 248 F HA 0.253 4.777 4.527 -0.004 0.000 0.377 248 F C 0.394 176.178 175.800 -0.028 0.000 1.101 248 F CA -0.024 57.963 58.000 -0.021 0.000 1.301 248 F CB 0.272 39.314 39.000 0.071 0.000 1.062 248 F HN -0.114 nan 8.300 nan 0.000 0.583 249 R N 5.777 125.538 120.500 -1.233 0.000 2.566 249 R HA 0.395 4.732 4.340 -0.004 0.000 0.271 249 R C -1.193 174.448 176.300 -1.099 0.000 1.071 249 R CA -1.019 54.484 56.100 -0.995 0.000 0.915 249 R CB 1.511 31.557 30.300 -0.423 0.000 1.228 249 R HN 0.670 nan 8.270 nan 0.000 0.449 250 L N 2.036 122.778 121.223 -0.802 0.000 2.516 250 L HA 0.050 4.388 4.340 -0.004 0.000 0.288 250 L C 0.843 177.528 176.870 -0.307 0.000 1.246 250 L CA 0.443 54.991 54.840 -0.486 0.000 0.844 250 L CB 0.447 42.296 42.059 -0.351 0.000 1.106 250 L HN 0.761 nan 8.230 nan 0.000 0.509 251 S N 1.282 116.874 115.700 -0.180 0.000 2.669 251 S HA 0.407 4.874 4.470 -0.004 0.000 0.270 251 S C 0.939 175.502 174.600 -0.062 0.000 1.225 251 S CA -0.273 57.858 58.200 -0.115 0.000 0.991 251 S CB 1.622 64.778 63.200 -0.072 0.000 0.987 251 S HN 0.678 nan 8.310 nan 0.000 0.552 252 A N 0.480 123.272 122.820 -0.046 0.000 1.940 252 A HA -0.114 4.203 4.320 -0.004 0.000 0.219 252 A C 1.752 179.343 177.584 0.012 0.000 1.176 252 A CA 2.082 54.108 52.037 -0.018 0.000 0.631 252 A CB -1.459 17.529 19.000 -0.019 0.000 0.814 252 A HN 1.021 nan 8.150 nan 0.000 0.446 253 D N -0.465 119.945 120.400 0.016 0.000 2.144 253 D HA -0.151 4.486 4.640 -0.004 0.000 0.199 253 D C 1.334 177.681 176.300 0.078 0.000 0.984 253 D CA 1.428 55.455 54.000 0.043 0.000 0.834 253 D CB -0.066 40.760 40.800 0.044 0.000 0.955 253 D HN 0.402 nan 8.370 nan 0.000 0.465 254 D N -0.086 120.367 120.400 0.090 0.000 2.097 254 D HA -0.112 4.525 4.640 -0.004 0.000 0.197 254 D C 2.265 178.698 176.300 0.222 0.000 0.984 254 D CA 0.764 54.873 54.000 0.182 0.000 0.826 254 D CB -0.121 40.761 40.800 0.138 0.000 0.973 254 D HN 0.394 nan 8.370 nan 0.000 0.460 255 I N 0.738 121.387 120.570 0.131 0.000 2.252 255 I HA -0.193 3.975 4.170 -0.004 0.000 0.245 255 I C 2.574 178.766 176.117 0.126 0.000 1.102 255 I CA 0.831 62.213 61.300 0.136 0.000 1.385 255 I CB -0.101 37.935 38.000 0.060 0.000 1.064 255 I HN -0.124 nan 8.210 nan 0.000 0.414 256 R N 0.616 121.168 120.500 0.087 0.000 2.092 256 R HA -0.093 4.245 4.340 -0.004 0.000 0.231 256 R C 2.401 178.747 176.300 0.077 0.000 1.119 256 R CA 1.366 57.508 56.100 0.069 0.000 0.970 256 R CB -0.570 29.758 30.300 0.046 0.000 0.864 256 R HN 0.448 nan 8.270 nan 0.000 0.440 257 G N 0.970 109.825 108.800 0.092 0.000 2.402 257 G HA2 -0.237 3.721 3.960 -0.004 0.000 0.216 257 G HA3 -0.237 3.721 3.960 -0.004 0.000 0.216 257 G C 1.305 176.256 174.900 0.084 0.000 1.162 257 G CA 0.306 45.450 45.100 0.074 0.000 0.777 257 G HN 0.173 nan 8.290 nan 0.000 0.539 258 I N 0.419 121.084 120.570 0.157 0.000 2.500 258 I HA -0.006 4.161 4.170 -0.004 0.000 0.252 258 I C 2.743 178.992 176.117 0.220 0.000 1.142 258 I CA 0.971 62.390 61.300 0.199 0.000 1.451 258 I CB -0.096 38.084 38.000 0.300 0.000 1.093 258 I HN 0.207 nan 8.210 nan 0.000 0.430 259 Q N -0.684 119.217 119.800 0.168 0.000 2.230 259 Q HA -0.099 4.239 4.340 -0.004 0.000 0.202 259 Q C 2.204 178.251 176.000 0.078 0.000 0.963 259 Q CA 1.432 57.315 55.803 0.134 0.000 0.866 259 Q CB -0.082 28.718 28.738 0.104 0.000 0.931 259 Q HN 0.423 nan 8.270 nan 0.000 0.452 260 S N 0.845 116.573 115.700 0.048 0.000 2.419 260 S HA -0.051 4.416 4.470 -0.004 0.000 0.233 260 S C 1.802 176.369 174.600 -0.054 0.000 1.016 260 S CA 0.809 59.012 58.200 0.004 0.000 0.974 260 S CB 0.015 63.216 63.200 0.001 0.000 0.786 260 S HN 0.309 nan 8.310 nan 0.000 0.492 261 L N -1.531 119.632 121.223 -0.100 0.000 2.298 261 L HA 0.146 4.483 4.340 -0.004 0.000 0.209 261 L C 1.294 177.821 176.870 -0.571 0.000 1.084 261 L CA 1.047 55.675 54.840 -0.354 0.000 0.816 261 L CB -0.106 41.673 42.059 -0.466 0.000 0.967 261 L HN 0.343 nan 8.230 nan 0.000 0.460 262 Y N -0.751 119.588 120.300 0.065 0.000 2.448 262 Y HA 0.422 4.969 4.550 -0.004 0.000 0.257 262 Y C 1.233 177.159 175.900 0.042 0.000 1.089 262 Y CA 0.158 58.302 58.100 0.073 0.000 1.245 262 Y CB 0.864 39.357 38.460 0.055 0.000 1.282 262 Y HN 0.138 nan 8.280 nan 0.000 0.529 263 G N 1.509 110.396 108.800 0.145 0.000 2.757 263 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.638 263 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.638 263 G C -1.056 173.900 174.900 0.094 0.000 1.344 263 G CA -0.436 44.724 45.100 0.099 0.000 0.855 263 G HN 0.212 nan 8.290 nan 0.000 0.537 264 D N -0.059 120.379 120.400 0.064 0.000 2.432 264 D HA 0.672 5.309 4.640 -0.004 0.000 0.258 264 D C -2.472 173.845 176.300 0.029 0.000 1.146 264 D CA -1.716 52.316 54.000 0.053 0.000 1.015 264 D CB -0.199 40.628 40.800 0.046 0.000 1.107 264 D HN 0.403 nan 8.370 nan 0.000 0.529 265 P HA 0.144 nan 4.420 nan 0.000 0.272 265 P C -0.361 176.945 177.300 0.010 0.000 1.223 265 P CA -0.205 62.899 63.100 0.006 0.000 0.784 265 P CB 0.435 32.144 31.700 0.015 0.000 0.923 266 K N 1.439 121.842 120.400 0.005 0.000 2.138 266 K HA 0.095 4.413 4.320 -0.004 0.000 0.251 266 K C 1.466 178.074 176.600 0.014 0.000 1.015 266 K CA -0.411 55.885 56.287 0.015 0.000 0.917 266 K CB 0.369 32.880 32.500 0.018 0.000 1.021 266 K HN 0.378 nan 8.250 nan 0.000 0.485 267 E N 0.588 120.798 120.200 0.016 0.000 2.047 267 E HA -0.149 4.199 4.350 -0.004 0.000 0.191 267 E C 0.668 177.275 176.600 0.011 0.000 0.987 267 E CA 1.252 57.660 56.400 0.013 0.000 0.799 267 E CB -0.237 29.471 29.700 0.014 0.000 0.752 267 E HN 0.739 nan 8.360 nan 0.000 0.449 268 N N 0.000 118.707 118.700 0.012 0.000 1.763 268 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 268 N CA 0.000 nan 53.050 nan 0.000 0.885 268 N CB 0.000 nan 38.487 nan 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667