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 1kg0_1_C DATA FIRST_RESID 86 DATA SEQUENCE HTFQVPQNYT KANcTYcNTR EYTFSYKGCc FYFTKKKHTW NGcFQAcAEK DATA SEQUENCE YPcTYFYGPT PDILPVVTRN LNAIESLWVG VYRVGEGNWT SLDGGTFKVY DATA SEQUENCE QIFGSHcTYV SKFSTVPVSH HEcSFLKPcL cVSQRS 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 86 H HA 0.000 nan 4.556 nan 0.000 0.296 86 H C 0.000 175.361 175.328 0.055 0.000 0.993 86 H CA 0.000 56.072 56.048 0.040 0.000 1.023 86 H CB 0.000 29.791 29.762 0.049 0.000 1.292 87 T N 3.828 118.535 114.554 0.255 0.000 2.791 87 T HA 0.266 4.616 4.350 0.000 0.000 0.288 87 T C -0.347 174.440 174.700 0.145 0.000 0.999 87 T CA -0.515 61.681 62.100 0.159 0.000 0.952 87 T CB 0.413 69.340 68.868 0.098 0.000 0.938 87 T HN 0.293 nan 8.240 nan 0.000 0.444 88 F N 4.086 124.042 119.950 0.008 0.000 2.404 88 F HA 0.332 4.859 4.527 0.000 0.000 0.358 88 F C 0.351 176.144 175.800 -0.012 0.000 1.120 88 F CA -0.577 57.410 58.000 -0.022 0.000 1.144 88 F CB 0.633 39.615 39.000 -0.030 0.000 1.133 88 F HN 0.408 nan 8.300 nan 0.000 0.495 89 Q N 6.669 126.224 119.800 -0.408 0.000 2.398 89 Q HA 0.302 4.642 4.340 0.000 0.000 0.251 89 Q C -0.900 174.896 176.000 -0.340 0.000 0.999 89 Q CA -0.711 54.943 55.803 -0.249 0.000 0.874 89 Q CB 2.262 30.897 28.738 -0.172 0.000 1.215 89 Q HN 0.547 nan 8.270 nan 0.000 0.470 90 V N 5.780 125.644 119.914 -0.084 0.000 2.294 90 V HA 0.383 4.503 4.120 0.000 0.000 0.272 90 V C -2.017 174.066 176.094 -0.019 0.000 1.027 90 V CA -1.453 60.839 62.300 -0.014 0.000 0.823 90 V CB 0.770 32.718 31.823 0.208 0.000 1.030 90 V HN 0.642 nan 8.190 nan 0.000 0.457 91 P HA 0.518 nan 4.420 nan 0.000 0.281 91 P C -1.690 175.560 177.300 -0.083 0.000 1.264 91 P CA -0.565 62.498 63.100 -0.062 0.000 0.824 91 P CB 1.323 32.976 31.700 -0.078 0.000 1.092 92 Q N 0.702 120.440 119.800 -0.103 0.000 2.309 92 Q HA 0.442 4.782 4.340 0.000 0.000 0.254 92 Q C -1.192 174.636 176.000 -0.288 0.000 0.938 92 Q CA -0.822 54.849 55.803 -0.220 0.000 0.789 92 Q CB 1.139 29.772 28.738 -0.175 0.000 1.313 92 Q HN 0.228 nan 8.270 nan 0.000 0.438 93 N N 2.787 121.284 118.700 -0.338 0.000 2.437 93 N HA 0.323 5.063 4.740 0.000 0.000 0.259 93 N C -1.413 173.883 175.510 -0.356 0.000 0.983 93 N CA -0.252 52.648 53.050 -0.250 0.000 0.937 93 N CB 0.806 39.205 38.487 -0.146 0.000 1.122 93 N HN 0.481 nan 8.380 nan 0.000 0.499 94 Y N 0.226 120.475 120.300 -0.084 0.000 2.387 94 Y HA 0.480 5.030 4.550 0.000 0.000 0.330 94 Y C 1.403 177.319 175.900 0.028 0.000 1.133 94 Y CA -0.457 57.645 58.100 0.003 0.000 1.152 94 Y CB 1.694 40.209 38.460 0.091 0.000 1.215 94 Y HN 0.461 nan 8.280 nan 0.000 0.466 95 T N -0.944 113.730 114.554 0.200 0.000 2.681 95 T HA 0.383 4.733 4.350 0.000 0.000 0.296 95 T C -0.986 173.717 174.700 0.005 0.000 1.157 95 T CA -1.298 60.865 62.100 0.104 0.000 1.025 95 T CB 1.636 70.523 68.868 0.032 0.000 1.441 95 T HN 0.519 nan 8.240 nan 0.000 0.504 96 K N 0.186 120.488 120.400 -0.162 0.000 2.168 96 K HA 0.608 4.928 4.320 0.000 0.000 0.258 96 K C 0.185 176.586 176.600 -0.331 0.000 1.010 96 K CA -0.398 55.541 56.287 -0.582 0.000 0.929 96 K CB 0.778 32.962 32.500 -0.527 0.000 0.998 96 K HN 0.858 nan 8.250 nan 0.000 0.479 97 A N 2.076 124.687 122.820 -0.348 0.000 2.322 97 A HA 0.139 4.459 4.320 0.000 0.000 0.269 97 A C 0.310 177.892 177.584 -0.004 0.000 1.094 97 A CA -0.395 51.633 52.037 -0.015 0.000 0.807 97 A CB 0.351 19.464 19.000 0.189 0.000 1.047 97 A HN 0.852 nan 8.150 nan 0.000 0.487 98 N N -0.560 118.155 118.700 0.025 0.000 2.234 98 N HA 0.164 4.904 4.740 0.000 0.000 0.227 98 N C -0.743 174.794 175.510 0.045 0.000 1.151 98 N CA 0.275 53.341 53.050 0.026 0.000 0.865 98 N CB -0.119 38.377 38.487 0.015 0.000 1.066 98 N HN 0.782 nan 8.380 nan 0.000 0.515 99 c N -2.664 115.977 118.600 0.068 0.000 3.213 99 c HA 0.720 5.290 4.570 0.000 0.000 0.319 99 c C 0.270 174.423 174.090 0.104 0.000 1.386 99 c CA -0.803 55.571 56.329 0.076 0.000 1.494 99 c CB 1.113 43.664 42.510 0.069 0.000 1.905 99 c HN 0.101 nan 8.230 nan 0.000 0.456 100 T N 1.086 115.702 114.554 0.103 0.000 2.902 100 T HA 0.725 5.075 4.350 0.000 0.000 0.283 100 T C -1.287 173.535 174.700 0.203 0.000 1.009 100 T CA 0.188 62.355 62.100 0.112 0.000 1.051 100 T CB 0.777 69.683 68.868 0.065 0.000 0.999 100 T HN 0.867 nan 8.240 nan 0.000 0.474 101 Y N 0.475 120.785 120.300 0.017 0.000 2.687 101 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 101 Y C -1.650 174.253 175.900 0.005 0.000 1.189 101 Y CA -1.431 56.681 58.100 0.020 0.000 1.097 101 Y CB 1.145 39.630 38.460 0.041 0.000 1.342 101 Y HN 0.885 nan 8.280 nan 0.000 0.461 102 c N 4.649 122.652 118.600 -0.996 0.000 3.097 102 c HA 0.360 4.930 4.570 0.000 0.000 0.422 102 c C -1.474 172.147 174.090 -0.782 0.000 0.999 102 c CA -0.868 55.104 56.329 -0.595 0.000 1.235 102 c CB -0.110 42.212 42.510 -0.313 0.000 1.615 102 c HN 0.909 nan 8.230 nan 0.000 0.553 103 N N 3.413 121.806 118.700 -0.511 0.000 2.469 103 N HA 0.204 4.944 4.740 0.000 0.000 0.239 103 N C 1.153 176.628 175.510 -0.058 0.000 1.053 103 N CA -0.084 52.783 53.050 -0.305 0.000 0.937 103 N CB 0.957 39.276 38.487 -0.280 0.000 1.163 103 N HN 0.712 nan 8.380 nan 0.000 0.509 104 T N 2.572 117.076 114.554 -0.084 0.000 2.915 104 T HA -0.048 4.302 4.350 0.000 0.000 0.269 104 T C 1.430 175.979 174.700 -0.251 0.000 1.071 104 T CA 1.040 63.079 62.100 -0.101 0.000 1.132 104 T CB 0.028 68.864 68.868 -0.053 0.000 0.878 104 T HN 0.542 nan 8.240 nan 0.000 0.479 105 R N 0.501 120.910 120.500 -0.151 0.000 2.317 105 R HA 0.204 4.544 4.340 0.000 0.000 0.208 105 R C 1.254 177.478 176.300 -0.126 0.000 0.914 105 R CA 0.474 56.493 56.100 -0.136 0.000 1.060 105 R CB 0.298 30.564 30.300 -0.056 0.000 1.015 105 R HN 0.426 nan 8.270 nan 0.000 0.498 106 E N -0.584 119.537 120.200 -0.132 0.000 2.665 106 E HA 0.034 4.384 4.350 0.000 0.000 0.225 106 E C -0.778 175.856 176.600 0.057 0.000 0.922 106 E CA -0.293 56.101 56.400 -0.011 0.000 1.242 106 E CB 0.514 30.291 29.700 0.128 0.000 1.197 106 E HN 0.180 nan 8.360 nan 0.000 0.581 107 Y N -0.271 120.021 120.300 -0.012 0.000 2.379 107 Y HA 0.249 4.799 4.550 0.000 0.000 0.337 107 Y C 1.351 177.159 175.900 -0.153 0.000 1.238 107 Y CA -0.284 57.722 58.100 -0.157 0.000 1.405 107 Y CB 0.191 38.333 38.460 -0.531 0.000 1.310 107 Y HN -0.305 nan 8.280 nan 0.000 0.569 108 T N 2.973 117.565 114.554 0.063 0.000 2.708 108 T HA 0.001 4.351 4.350 0.000 0.000 0.266 108 T C -0.334 174.450 174.700 0.139 0.000 1.037 108 T CA 2.035 64.105 62.100 -0.051 0.000 1.146 108 T CB -0.538 68.096 68.868 -0.389 0.000 0.865 108 T HN 0.708 nan 8.240 nan 0.000 0.435 109 F N -1.186 118.824 119.950 0.099 0.000 2.741 109 F HA 0.708 5.235 4.527 0.000 0.000 0.311 109 F C -1.209 174.532 175.800 -0.098 0.000 1.149 109 F CA -1.593 56.481 58.000 0.124 0.000 0.930 109 F CB 1.344 40.294 39.000 -0.082 0.000 1.312 109 F HN -0.212 nan 8.300 nan 0.000 0.450 110 S N 1.168 116.967 115.700 0.165 0.000 2.542 110 S HA 0.800 5.270 4.470 0.000 0.000 0.293 110 S C -2.336 172.510 174.600 0.409 0.000 1.089 110 S CA -0.429 57.693 58.200 -0.130 0.000 0.961 110 S CB 1.318 64.243 63.200 -0.458 0.000 1.062 110 S HN 0.969 nan 8.310 nan 0.000 0.483 111 Y N 3.679 124.106 120.300 0.212 0.000 2.376 111 Y HA 0.369 4.919 4.550 0.000 0.000 0.321 111 Y C -0.095 175.901 175.900 0.160 0.000 1.189 111 Y CA -0.532 57.722 58.100 0.256 0.000 1.069 111 Y CB 0.632 39.341 38.460 0.415 0.000 1.292 111 Y HN 0.962 nan 8.280 nan 0.000 0.430 112 K N 1.808 121.961 120.400 -0.412 0.000 1.888 112 K HA -0.231 4.089 4.320 0.000 0.000 0.330 112 K C 0.800 177.303 176.600 -0.162 0.000 1.719 112 K CA 1.187 57.271 56.287 -0.339 0.000 0.669 112 K CB -1.413 30.883 32.500 -0.340 0.000 0.941 112 K HN 1.016 nan 8.250 nan 0.000 0.795 113 G N 0.660 109.385 108.800 -0.125 0.000 2.990 113 G HA2 0.171 4.131 3.960 0.000 0.000 0.206 113 G HA3 0.171 4.131 3.960 0.000 0.000 0.206 113 G C 0.321 175.102 174.900 -0.197 0.000 1.169 113 G CA 0.551 45.573 45.100 -0.129 0.000 0.819 113 G HN 0.395 nan 8.290 nan 0.000 0.517 114 C N -1.349 117.783 119.300 -0.280 0.000 2.562 114 C HA 0.653 5.113 4.460 0.000 0.000 0.332 114 C C 0.208 174.727 174.990 -0.785 0.000 1.201 114 C CA -1.195 57.478 59.018 -0.575 0.000 1.803 114 C CB 1.314 28.520 27.740 -0.890 0.000 2.328 114 C HN 0.207 nan 8.230 nan 0.000 0.500 115 c N 2.354 120.404 118.600 -0.917 0.000 2.281 115 c HA 0.693 5.263 4.570 0.000 0.000 0.323 115 c C -0.658 172.637 174.090 -1.324 0.000 1.270 115 c CA -0.444 55.253 56.329 -1.055 0.000 1.559 115 c CB -1.546 40.544 42.510 -0.699 0.000 2.239 115 c HN 0.738 nan 8.230 nan 0.000 0.488 116 F N 4.286 123.541 119.950 -1.157 0.000 2.422 116 F HA 0.569 5.096 4.527 0.000 0.000 0.333 116 F C -0.205 175.066 175.800 -0.882 0.000 1.095 116 F CA -0.356 57.070 58.000 -0.956 0.000 1.038 116 F CB 0.827 39.118 39.000 -1.182 0.000 1.156 116 F HN 0.487 nan 8.300 nan 0.000 0.483 117 Y N 2.463 122.851 120.300 0.147 0.000 2.329 117 Y HA 0.436 4.986 4.550 0.000 0.000 0.328 117 Y C -1.018 175.155 175.900 0.456 0.000 0.992 117 Y CA -1.373 56.872 58.100 0.242 0.000 1.151 117 Y CB 0.796 39.416 38.460 0.266 0.000 1.150 117 Y HN 0.298 nan 8.280 nan 0.000 0.450 118 F N 2.114 122.228 119.950 0.274 0.000 2.421 118 F HA 0.255 4.782 4.527 0.000 0.000 0.358 118 F C 0.986 176.917 175.800 0.219 0.000 1.115 118 F CA -1.237 56.898 58.000 0.225 0.000 1.160 118 F CB 0.620 39.731 39.000 0.186 0.000 1.123 118 F HN 0.410 nan 8.300 nan 0.000 0.508 119 T N 4.724 119.491 114.554 0.355 0.000 2.946 119 T HA -0.042 4.308 4.350 0.000 0.000 0.312 119 T C 1.534 176.373 174.700 0.232 0.000 1.066 119 T CA 0.169 62.425 62.100 0.259 0.000 1.138 119 T CB 0.771 69.773 68.868 0.225 0.000 1.014 119 T HN 0.567 nan 8.240 nan 0.000 0.544 120 K N 1.403 121.914 120.400 0.185 0.000 2.166 120 K HA 0.089 4.409 4.320 0.000 0.000 0.201 120 K C 0.871 177.524 176.600 0.088 0.000 1.052 120 K CA 0.709 57.077 56.287 0.136 0.000 0.969 120 K CB 0.190 32.757 32.500 0.112 0.000 0.761 120 K HN 0.405 nan 8.250 nan 0.000 0.459 121 K N 1.645 122.095 120.400 0.083 0.000 2.154 121 K HA 0.156 4.476 4.320 0.000 0.000 0.264 121 K C -0.354 176.195 176.600 -0.085 0.000 1.008 121 K CA 0.006 56.268 56.287 -0.041 0.000 0.937 121 K CB 1.055 33.497 32.500 -0.096 0.000 1.002 121 K HN -0.086 nan 8.250 nan 0.000 0.469 122 K N 1.761 122.042 120.400 -0.198 0.000 2.098 122 K HA 0.324 4.644 4.320 0.000 0.000 0.258 122 K C -0.375 176.032 176.600 -0.323 0.000 0.973 122 K CA -0.624 55.600 56.287 -0.106 0.000 0.898 122 K CB 1.031 33.504 32.500 -0.045 0.000 1.057 122 K HN 0.531 nan 8.250 nan 0.000 0.447 123 H N -0.640 118.511 119.070 0.135 0.000 2.990 123 H HA 0.172 4.728 4.556 0.000 0.000 0.343 123 H C -0.528 174.949 175.328 0.250 0.000 1.270 123 H CA -0.781 55.339 56.048 0.119 0.000 1.118 123 H CB 1.854 31.619 29.762 0.006 0.000 1.861 123 H HN 0.722 nan 8.280 nan 0.000 0.544 124 T N -2.393 112.318 114.554 0.263 0.000 2.904 124 T HA -0.006 4.344 4.350 0.000 0.000 0.290 124 T C 1.195 175.799 174.700 -0.160 0.000 1.018 124 T CA -0.703 61.496 62.100 0.165 0.000 1.075 124 T CB 1.252 70.184 68.868 0.106 0.000 0.986 124 T HN 0.717 nan 8.240 nan 0.000 0.523 125 W N 2.493 123.243 121.300 -0.917 0.000 2.304 125 W HA -0.255 4.405 4.660 0.000 0.000 0.315 125 W C 2.058 178.296 176.519 -0.468 0.000 1.233 125 W CA 1.931 58.586 57.345 -1.149 0.000 1.261 125 W CB -0.356 28.328 29.460 -1.294 0.000 1.150 125 W HN 0.722 nan 8.180 nan 0.000 0.494 126 N N -0.241 118.492 118.700 0.055 0.000 2.223 126 N HA -0.109 4.631 4.740 0.000 0.000 0.185 126 N C 1.776 177.192 175.510 -0.156 0.000 1.016 126 N CA 1.647 54.734 53.050 0.061 0.000 0.863 126 N CB -1.048 37.539 38.487 0.166 0.000 0.983 126 N HN 0.359 nan 8.380 nan 0.000 0.429 127 G N -0.119 108.573 108.800 -0.179 0.000 2.559 127 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 127 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 127 G C 1.787 176.395 174.900 -0.486 0.000 1.126 127 G CA 0.328 45.305 45.100 -0.204 0.000 0.778 127 G HN 0.321 nan 8.290 nan 0.000 0.543 128 c N -0.032 118.106 118.600 -0.771 0.000 2.440 128 c HA 0.076 4.646 4.570 0.000 0.000 0.278 128 c C 2.443 175.786 174.090 -1.245 0.000 1.295 128 c CA 0.223 55.813 56.329 -1.233 0.000 1.738 128 c CB -1.126 40.081 42.510 -2.172 0.000 1.987 128 c HN 0.481 nan 8.230 nan 0.000 0.492 129 F N 0.851 120.114 119.950 -1.146 0.000 2.095 129 F HA -0.234 4.293 4.527 0.000 0.000 0.298 129 F C 2.703 177.906 175.800 -0.994 0.000 1.104 129 F CA 2.138 59.562 58.000 -0.961 0.000 1.232 129 F CB -0.709 37.624 39.000 -1.112 0.000 0.987 129 F HN 0.288 nan 8.300 nan 0.000 0.475 130 Q N -0.096 119.258 119.800 -0.744 0.000 2.137 130 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 130 Q C 2.364 178.213 176.000 -0.252 0.000 0.960 130 Q CA 0.965 56.566 55.803 -0.336 0.000 0.847 130 Q CB -0.187 28.523 28.738 -0.048 0.000 0.915 130 Q HN 0.367 nan 8.270 nan 0.000 0.448 131 A N 0.218 122.781 122.820 -0.428 0.000 1.892 131 A HA -0.246 4.074 4.320 0.000 0.000 0.218 131 A C 2.313 179.721 177.584 -0.294 0.000 1.188 131 A CA 1.682 53.437 52.037 -0.470 0.000 0.631 131 A CB -1.137 17.280 19.000 -0.972 0.000 0.822 131 A HN 0.613 nan 8.150 nan 0.000 0.447 132 c N -1.208 117.223 118.600 -0.281 0.000 2.453 132 c HA 0.110 4.680 4.570 0.000 0.000 0.277 132 c C 3.274 177.337 174.090 -0.045 0.000 1.262 132 c CA 0.671 56.925 56.329 -0.125 0.000 1.718 132 c CB -1.344 41.130 42.510 -0.060 0.000 2.031 132 c HN 0.710 nan 8.230 nan 0.000 0.480 133 A N 0.257 123.077 122.820 0.001 0.000 2.125 133 A HA -0.168 4.152 4.320 0.000 0.000 0.219 133 A C 1.823 179.420 177.584 0.022 0.000 1.156 133 A CA 1.548 53.644 52.037 0.098 0.000 0.671 133 A CB -0.441 18.717 19.000 0.263 0.000 0.794 133 A HN 0.792 nan 8.150 nan 0.000 0.459 134 E N -1.281 118.889 120.200 -0.050 0.000 2.473 134 E HA 0.052 4.402 4.350 0.000 0.000 0.204 134 E C 1.697 178.180 176.600 -0.195 0.000 0.994 134 E CA -0.015 56.331 56.400 -0.091 0.000 0.945 134 E CB 0.159 29.815 29.700 -0.073 0.000 0.990 134 E HN 0.557 nan 8.360 nan 0.000 0.493 135 K N 0.232 120.482 120.400 -0.251 0.000 2.026 135 K HA -0.064 4.256 4.320 0.000 0.000 0.208 135 K C -0.218 175.855 176.600 -0.878 0.000 1.048 135 K CA 1.284 57.271 56.287 -0.500 0.000 0.929 135 K CB 0.295 32.564 32.500 -0.386 0.000 0.713 135 K HN -0.010 nan 8.250 nan 0.000 0.439 136 Y N -0.900 119.269 120.300 -0.218 0.000 2.609 136 Y HA 0.282 4.832 4.550 0.000 0.000 0.336 136 Y C -2.402 173.321 175.900 -0.295 0.000 1.129 136 Y CA -2.495 55.431 58.100 -0.291 0.000 1.040 136 Y CB 1.801 40.072 38.460 -0.314 0.000 1.310 136 Y HN 0.023 nan 8.280 nan 0.000 0.460 137 P HA 0.001 nan 4.420 nan 0.000 0.269 137 P C -0.219 177.016 177.300 -0.109 0.000 1.215 137 P CA 0.209 63.166 63.100 -0.237 0.000 0.780 137 P CB 0.718 32.203 31.700 -0.357 0.000 0.898 138 c N -0.442 118.172 118.600 0.023 0.000 4.331 138 c HA -0.101 4.469 4.570 0.000 0.000 0.293 138 c C 0.761 174.988 174.090 0.230 0.000 1.436 138 c CA 0.832 57.244 56.329 0.137 0.000 1.993 138 c CB -3.410 39.197 42.510 0.161 0.000 1.266 138 c HN 0.666 nan 8.230 nan 0.000 0.795 139 T N 0.122 114.796 114.554 0.199 0.000 2.888 139 T HA 0.742 5.092 4.350 0.000 0.000 0.284 139 T C -0.577 174.302 174.700 0.300 0.000 1.017 139 T CA -0.110 62.112 62.100 0.205 0.000 1.022 139 T CB 1.918 70.845 68.868 0.098 0.000 1.013 139 T HN 0.672 nan 8.240 nan 0.000 0.465 140 Y N -0.100 120.287 120.300 0.146 0.000 2.656 140 Y HA 0.704 5.254 4.550 0.000 0.000 0.334 140 Y C -1.309 174.719 175.900 0.212 0.000 1.179 140 Y CA -2.052 56.147 58.100 0.164 0.000 1.050 140 Y CB 0.570 39.146 38.460 0.193 0.000 1.308 140 Y HN 0.448 nan 8.280 nan 0.000 0.456 141 F N 3.898 123.865 119.950 0.028 0.000 2.557 141 F HA 0.181 4.708 4.527 0.000 0.000 0.384 141 F C -0.637 175.165 175.800 0.002 0.000 1.057 141 F CA -0.586 57.290 58.000 -0.207 0.000 1.169 141 F CB -0.404 38.135 39.000 -0.768 0.000 1.070 141 F HN 0.562 nan 8.300 nan 0.000 0.554 142 Y N 4.659 124.837 120.300 -0.204 0.000 2.342 142 Y HA 0.596 5.146 4.550 0.000 0.000 0.334 142 Y C 0.084 175.844 175.900 -0.233 0.000 1.067 142 Y CA -1.091 56.903 58.100 -0.177 0.000 1.128 142 Y CB 1.514 39.902 38.460 -0.119 0.000 1.200 142 Y HN 0.671 nan 8.280 nan 0.000 0.464 143 G N 6.711 114.959 108.800 -0.920 0.000 2.377 143 G HA2 0.448 4.408 3.960 0.000 0.000 0.316 143 G HA3 0.448 4.408 3.960 0.000 0.000 0.316 143 G C -3.064 171.232 174.900 -1.006 0.000 1.115 143 G CA -1.868 42.692 45.100 -0.901 0.000 0.952 143 G HN 0.487 nan 8.290 nan 0.000 0.441 144 P HA 0.129 nan 4.420 nan 0.000 0.265 144 P C 0.472 177.926 177.300 0.257 0.000 1.222 144 P CA 0.196 63.266 63.100 -0.051 0.000 0.767 144 P CB 0.801 32.530 31.700 0.048 0.000 0.801 145 T N 6.671 121.414 114.554 0.314 0.000 2.899 145 T HA 0.146 4.496 4.350 0.000 0.000 0.295 145 T C -1.027 173.753 174.700 0.134 0.000 1.033 145 T CA -1.117 61.114 62.100 0.218 0.000 1.084 145 T CB 0.298 69.270 68.868 0.173 0.000 0.979 145 T HN 0.328 nan 8.240 nan 0.000 0.532 146 P HA -0.115 nan 4.420 nan 0.000 0.226 146 P C 0.795 178.123 177.300 0.046 0.000 1.146 146 P CA 0.922 64.038 63.100 0.028 0.000 0.773 146 P CB 0.319 32.010 31.700 -0.014 0.000 0.772 147 D N -0.797 119.651 120.400 0.081 0.000 2.333 147 D HA 0.052 4.692 4.640 0.000 0.000 0.208 147 D C 1.713 178.121 176.300 0.180 0.000 0.984 147 D CA 0.523 54.593 54.000 0.117 0.000 0.873 147 D CB 0.322 41.197 40.800 0.126 0.000 0.935 147 D HN 0.191 nan 8.370 nan 0.000 0.521 148 I N 0.485 121.172 120.570 0.195 0.000 4.032 148 I HA -0.055 4.115 4.170 0.000 0.000 0.313 148 I C 2.246 178.403 176.117 0.067 0.000 1.272 148 I CA 0.241 61.667 61.300 0.210 0.000 1.307 148 I CB 0.085 38.337 38.000 0.421 0.000 1.155 148 I HN -0.055 nan 8.210 nan 0.000 0.431 149 L N 0.320 121.584 121.223 0.068 0.000 2.265 149 L HA 0.078 4.418 4.340 0.000 0.000 0.215 149 L C -0.893 175.923 176.870 -0.090 0.000 1.117 149 L CA 1.292 56.132 54.840 0.001 0.000 0.782 149 L CB -2.224 39.837 42.059 0.003 0.000 0.914 149 L HN 0.035 nan 8.230 nan 0.000 0.441 150 P HA -0.077 nan 4.420 nan 0.000 0.217 150 P C 2.063 179.202 177.300 -0.269 0.000 1.150 150 P CA 1.155 64.157 63.100 -0.163 0.000 0.832 150 P CB 0.060 31.681 31.700 -0.132 0.000 0.787 151 V N -0.614 119.070 119.914 -0.384 0.000 2.358 151 V HA -0.166 3.954 4.120 0.000 0.000 0.246 151 V C 2.443 178.163 176.094 -0.623 0.000 1.047 151 V CA 1.577 63.494 62.300 -0.637 0.000 1.035 151 V CB -1.224 29.981 31.823 -1.029 0.000 0.658 151 V HN -0.042 nan 8.190 nan 0.000 0.452 152 V N -0.470 119.245 119.914 -0.331 0.000 2.343 152 V HA -0.278 3.842 4.120 0.000 0.000 0.247 152 V C 2.602 178.671 176.094 -0.040 0.000 1.051 152 V CA 2.627 64.900 62.300 -0.044 0.000 1.036 152 V CB -0.837 31.044 31.823 0.097 0.000 0.654 152 V HN 0.577 nan 8.190 nan 0.000 0.451 153 T N 0.256 114.734 114.554 -0.128 0.000 2.867 153 T HA -0.160 4.190 4.350 0.000 0.000 0.268 153 T C 1.902 176.491 174.700 -0.185 0.000 1.057 153 T CA 1.569 63.584 62.100 -0.141 0.000 1.136 153 T CB -0.180 68.591 68.868 -0.162 0.000 0.874 153 T HN 0.694 nan 8.240 nan 0.000 0.466 154 R N 0.372 120.729 120.500 -0.237 0.000 2.275 154 R HA 0.176 4.516 4.340 0.000 0.000 0.199 154 R C 1.084 177.253 176.300 -0.219 0.000 0.989 154 R CA 1.067 57.022 56.100 -0.241 0.000 1.016 154 R CB -0.328 29.815 30.300 -0.261 0.000 0.918 154 R HN 0.257 nan 8.270 nan 0.000 0.473 155 N N 0.099 118.671 118.700 -0.215 0.000 2.276 155 N HA 0.121 4.861 4.740 0.000 0.000 0.212 155 N C -1.250 174.312 175.510 0.087 0.000 1.127 155 N CA -0.237 52.724 53.050 -0.148 0.000 0.834 155 N CB 0.461 38.757 38.487 -0.318 0.000 1.014 155 N HN 0.012 nan 8.380 nan 0.000 0.491 156 L N 0.809 122.064 121.223 0.053 0.000 2.325 156 L HA 0.353 4.693 4.340 0.000 0.000 0.278 156 L C 0.053 176.943 176.870 0.034 0.000 1.023 156 L CA -0.677 54.225 54.840 0.103 0.000 0.811 156 L CB 1.167 43.241 42.059 0.026 0.000 1.249 156 L HN 0.092 nan 8.230 nan 0.000 0.431 157 N N 1.384 120.127 118.700 0.071 0.000 2.326 157 N HA 0.237 4.977 4.740 0.000 0.000 0.239 157 N C 0.834 176.374 175.510 0.050 0.000 1.301 157 N CA 0.455 53.536 53.050 0.052 0.000 0.909 157 N CB 0.459 38.986 38.487 0.066 0.000 1.156 157 N HN 0.758 nan 8.380 nan 0.000 0.462 158 A N 0.332 123.197 122.820 0.075 0.000 2.067 158 A HA -0.015 4.305 4.320 0.000 0.000 0.217 158 A C 1.543 179.227 177.584 0.167 0.000 1.156 158 A CA 0.868 53.000 52.037 0.158 0.000 0.683 158 A CB -0.753 18.360 19.000 0.187 0.000 0.808 158 A HN 0.735 nan 8.150 nan 0.000 0.455 159 I N -3.448 117.183 120.570 0.102 0.000 4.082 159 I HA 0.317 4.487 4.170 0.000 0.000 0.337 159 I C 0.364 176.518 176.117 0.062 0.000 1.352 159 I CA -0.177 61.171 61.300 0.080 0.000 1.097 159 I CB 0.197 38.227 38.000 0.051 0.000 1.048 159 I HN 0.196 nan 8.210 nan 0.000 0.393 160 E N 2.740 122.978 120.200 0.064 0.000 2.216 160 E HA 0.467 4.817 4.350 0.000 0.000 0.279 160 E C -0.678 175.940 176.600 0.030 0.000 0.997 160 E CA -0.511 55.914 56.400 0.042 0.000 0.817 160 E CB 1.308 31.045 29.700 0.063 0.000 1.096 160 E HN 0.444 nan 8.360 nan 0.000 0.393 161 S N 4.030 119.723 115.700 -0.012 0.000 2.599 161 S HA 0.649 5.119 4.470 0.000 0.000 0.294 161 S C -1.006 173.527 174.600 -0.112 0.000 1.094 161 S CA -1.027 57.170 58.200 -0.005 0.000 0.931 161 S CB 1.387 64.622 63.200 0.059 0.000 1.093 161 S HN 0.381 nan 8.310 nan 0.000 0.488 162 L N 0.957 122.129 121.223 -0.085 0.000 2.381 162 L HA 0.526 4.866 4.340 0.000 0.000 0.268 162 L C -0.932 176.000 176.870 0.102 0.000 0.997 162 L CA -0.853 53.926 54.840 -0.100 0.000 0.818 162 L CB 1.306 43.236 42.059 -0.216 0.000 1.310 162 L HN 0.947 nan 8.230 nan 0.000 0.416 163 W N 3.186 124.598 121.300 0.187 0.000 2.238 163 W HA 0.527 5.187 4.660 0.000 0.000 0.321 163 W C 0.269 176.981 176.519 0.321 0.000 1.293 163 W CA -0.676 56.880 57.345 0.350 0.000 1.204 163 W CB 1.430 31.080 29.460 0.316 0.000 1.167 163 W HN 0.363 nan 8.180 nan 0.000 0.553 164 V N 1.022 121.256 119.914 0.534 0.000 2.769 164 V HA 0.730 4.850 4.120 0.000 0.000 0.312 164 V C 0.381 176.107 176.094 -0.614 0.000 1.061 164 V CA -1.060 61.212 62.300 -0.048 0.000 0.931 164 V CB 1.415 33.197 31.823 -0.069 0.000 1.010 164 V HN 0.735 nan 8.190 nan 0.000 0.433 165 G N 2.319 110.243 108.800 -1.460 0.000 3.263 165 G HA2 0.398 4.358 3.960 0.000 0.000 0.246 165 G HA3 0.398 4.358 3.960 0.000 0.000 0.246 165 G C -0.106 174.553 174.900 -0.401 0.000 0.982 165 G CA 0.066 44.292 45.100 -1.456 0.000 1.897 165 G HN 0.815 nan 8.290 nan 0.000 0.624 166 V N 1.423 121.251 119.914 -0.144 0.000 2.409 166 V HA 0.571 4.691 4.120 0.000 0.000 0.291 166 V C -0.497 175.806 176.094 0.348 0.000 1.020 166 V CA -0.911 61.253 62.300 -0.226 0.000 0.848 166 V CB 0.539 32.014 31.823 -0.580 0.000 0.990 166 V HN 0.509 nan 8.190 nan 0.000 0.430 167 Y N 2.541 123.080 120.300 0.400 0.000 2.576 167 Y HA 0.767 5.317 4.550 0.000 0.000 0.346 167 Y C -0.238 175.863 175.900 0.336 0.000 1.018 167 Y CA -1.539 56.869 58.100 0.514 0.000 1.050 167 Y CB 1.308 40.115 38.460 0.578 0.000 1.280 167 Y HN 0.284 nan 8.280 nan 0.000 0.474 168 R N 1.999 122.504 120.500 0.009 0.000 2.202 168 R HA 0.476 4.817 4.340 0.000 0.000 0.334 168 R C -0.026 176.141 176.300 -0.221 0.000 1.036 168 R CA 0.322 56.089 56.100 -0.555 0.000 0.878 168 R CB 0.845 30.506 30.300 -1.064 0.000 1.067 168 R HN 1.011 nan 8.270 nan 0.000 0.457 169 V N 0.155 119.990 119.914 -0.131 0.000 5.547 169 V HA 0.380 4.500 4.120 0.000 0.000 0.110 169 V C 0.362 176.449 176.094 -0.012 0.000 1.177 169 V CA 0.153 62.451 62.300 -0.003 0.000 0.832 169 V CB -0.305 31.633 31.823 0.193 0.000 1.026 169 V HN 0.628 nan 8.190 nan 0.000 0.686 170 G N -0.695 108.117 108.800 0.020 0.000 2.695 170 G HA2 0.624 4.584 3.960 0.000 0.000 0.290 170 G HA3 0.624 4.584 3.960 0.000 0.000 0.290 170 G C -0.971 173.943 174.900 0.023 0.000 1.410 170 G CA 0.123 45.236 45.100 0.022 0.000 0.844 170 G HN 0.780 nan 8.290 nan 0.000 0.478 171 E N -1.038 119.178 120.200 0.027 0.000 2.313 171 E HA -0.197 4.153 4.350 0.000 0.000 0.190 171 E C 1.098 177.723 176.600 0.042 0.000 1.406 171 E CA 1.031 57.453 56.400 0.036 0.000 0.668 171 E CB -1.475 28.255 29.700 0.050 0.000 1.135 171 E HN 2.277 nan 8.360 nan 0.000 0.375 172 G N 1.383 110.200 108.800 0.028 0.000 2.195 172 G HA2 -0.430 3.530 3.960 0.000 0.000 0.246 172 G HA3 -0.430 3.530 3.960 0.000 0.000 0.246 172 G C 0.498 175.416 174.900 0.030 0.000 0.984 172 G CA 0.624 45.749 45.100 0.042 0.000 0.633 172 G HN 0.638 nan 8.290 nan 0.000 0.525 173 N N -2.657 116.035 118.700 -0.013 0.000 2.980 173 N HA -0.184 4.556 4.740 0.000 0.000 0.219 173 N C -0.070 175.321 175.510 -0.199 0.000 0.883 173 N CA 1.371 54.343 53.050 -0.130 0.000 1.018 173 N CB -0.853 37.516 38.487 -0.196 0.000 1.041 173 N HN 0.688 nan 8.380 nan 0.000 0.592 174 W N 0.853 122.144 121.300 -0.014 0.000 2.563 174 W HA 0.430 5.090 4.660 0.000 0.000 0.301 174 W C 0.181 176.713 176.519 0.022 0.000 1.006 174 W CA -0.427 56.906 57.345 -0.020 0.000 1.382 174 W CB 1.632 31.120 29.460 0.047 0.000 1.262 174 W HN -0.129 nan 8.180 nan 0.000 0.403 175 T N 1.038 115.636 114.554 0.075 0.000 2.633 175 T HA 0.747 5.097 4.350 0.000 0.000 0.262 175 T C -0.282 174.154 174.700 -0.440 0.000 0.920 175 T CA -0.328 61.757 62.100 -0.024 0.000 1.062 175 T CB 1.391 70.222 68.868 -0.061 0.000 1.390 175 T HN 0.250 nan 8.240 nan 0.000 0.549 176 S N -0.025 115.547 115.700 -0.213 0.000 2.625 176 S HA 0.465 4.935 4.470 0.000 0.000 0.271 176 S C 0.402 175.182 174.600 0.300 0.000 1.161 176 S CA -0.805 57.356 58.200 -0.065 0.000 0.820 176 S CB 0.600 63.764 63.200 -0.059 0.000 1.137 176 S HN 0.442 nan 8.310 nan 0.000 0.470 177 L N 0.899 122.420 121.223 0.498 0.000 2.447 177 L HA 0.030 4.370 4.340 0.000 0.000 0.225 177 L C 1.252 178.266 176.870 0.240 0.000 1.148 177 L CA 1.612 56.693 54.840 0.402 0.000 0.808 177 L CB -1.246 41.042 42.059 0.381 0.000 0.928 177 L HN 0.804 nan 8.230 nan 0.000 0.448 178 D N -0.540 120.024 120.400 0.273 0.000 2.369 178 D HA 0.194 4.834 4.640 0.000 0.000 0.211 178 D C 1.107 177.531 176.300 0.207 0.000 1.077 178 D CA 0.747 54.896 54.000 0.249 0.000 0.842 178 D CB 1.024 42.034 40.800 0.351 0.000 0.947 178 D HN 0.318 nan 8.370 nan 0.000 0.509 179 G N -0.122 108.797 108.800 0.198 0.000 2.855 179 G HA2 0.226 4.186 3.960 0.000 0.000 0.352 179 G HA3 0.226 4.186 3.960 0.000 0.000 0.352 179 G C 0.386 175.390 174.900 0.172 0.000 1.415 179 G CA -0.497 44.697 45.100 0.156 0.000 0.871 179 G HN 0.812 nan 8.290 nan 0.000 0.543 180 G N -2.441 106.415 108.800 0.094 0.000 2.566 180 G HA2 0.506 4.466 3.960 0.000 0.000 0.599 180 G HA3 0.506 4.466 3.960 0.000 0.000 0.599 180 G C -0.338 174.576 174.900 0.022 0.000 1.292 180 G CA 0.409 45.506 45.100 -0.005 0.000 0.922 180 G HN 2.181 nan 8.290 nan 0.000 0.514 181 T N 0.698 115.178 114.554 -0.124 0.000 2.841 181 T HA 0.650 5.000 4.350 0.000 0.000 0.285 181 T C -0.928 173.673 174.700 -0.166 0.000 0.991 181 T CA -0.170 61.933 62.100 0.005 0.000 0.966 181 T CB 1.018 69.893 68.868 0.011 0.000 0.962 181 T HN 0.536 nan 8.240 nan 0.000 0.438 182 F N 2.056 122.028 119.950 0.036 0.000 2.469 182 F HA 0.473 5.000 4.527 0.000 0.000 0.332 182 F C 0.811 176.573 175.800 -0.063 0.000 1.103 182 F CA -1.223 56.751 58.000 -0.044 0.000 0.979 182 F CB 1.345 40.264 39.000 -0.135 0.000 1.137 182 F HN 0.197 nan 8.300 nan 0.000 0.463 183 K N 2.654 123.093 120.400 0.065 0.000 2.312 183 K HA 0.520 4.840 4.320 0.000 0.000 0.287 183 K C -0.934 175.623 176.600 -0.073 0.000 1.062 183 K CA -0.334 55.968 56.287 0.025 0.000 0.934 183 K CB 1.161 33.672 32.500 0.018 0.000 1.027 183 K HN 0.337 nan 8.250 nan 0.000 0.478 184 V N 3.526 123.336 119.914 -0.175 0.000 2.680 184 V HA 0.128 4.248 4.120 0.000 0.000 0.309 184 V C -0.935 175.128 176.094 -0.050 0.000 1.052 184 V CA -1.039 61.067 62.300 -0.323 0.000 0.908 184 V CB 1.379 32.557 31.823 -1.074 0.000 1.001 184 V HN 0.588 nan 8.190 nan 0.000 0.431 185 Y N 4.060 124.279 120.300 -0.135 0.000 2.539 185 Y HA 0.321 4.871 4.550 0.000 0.000 0.352 185 Y C 0.416 176.330 175.900 0.022 0.000 1.004 185 Y CA 0.085 58.165 58.100 -0.034 0.000 1.278 185 Y CB 0.484 38.916 38.460 -0.047 0.000 1.136 185 Y HN 0.673 nan 8.280 nan 0.000 0.528 186 Q N 8.087 127.780 119.800 -0.178 0.000 2.798 186 Q HA 0.321 4.661 4.340 0.000 0.000 0.250 186 Q C -0.621 175.312 176.000 -0.112 0.000 1.006 186 Q CA -0.091 55.702 55.803 -0.017 0.000 0.759 186 Q CB 0.219 29.097 28.738 0.233 0.000 1.201 186 Q HN 0.974 nan 8.270 nan 0.000 0.486 187 I N 2.061 122.551 120.570 -0.132 0.000 3.956 187 I HA 0.171 4.341 4.170 0.000 0.000 0.333 187 I C -0.120 175.961 176.117 -0.059 0.000 1.302 187 I CA 0.196 61.422 61.300 -0.123 0.000 1.122 187 I CB 0.229 38.134 38.000 -0.158 0.000 1.013 187 I HN 0.357 nan 8.210 nan 0.000 0.405 188 F N 0.489 120.377 119.950 -0.104 0.000 3.064 188 F HA 0.594 5.121 4.527 0.000 0.000 0.322 188 F C 1.312 177.109 175.800 -0.006 0.000 1.463 188 F CA -0.739 57.220 58.000 -0.068 0.000 1.044 188 F CB -0.302 38.642 39.000 -0.093 0.000 1.743 188 F HN -0.286 nan 8.300 nan 0.000 0.423 189 G N 0.087 109.075 108.800 0.314 0.000 2.349 189 G HA2 0.298 4.258 3.960 0.000 0.000 0.281 189 G HA3 0.298 4.258 3.960 0.000 0.000 0.281 189 G C 0.473 175.484 174.900 0.186 0.000 1.182 189 G CA -0.164 45.052 45.100 0.193 0.000 0.899 189 G HN 0.503 nan 8.290 nan 0.000 0.455 190 S N 1.627 117.392 115.700 0.109 0.000 2.444 190 S HA -0.163 4.307 4.470 0.000 0.000 0.244 190 S C 1.676 176.180 174.600 -0.160 0.000 1.025 190 S CA 1.083 59.248 58.200 -0.058 0.000 0.995 190 S CB -0.248 62.792 63.200 -0.267 0.000 0.781 190 S HN 0.747 nan 8.310 nan 0.000 0.496 191 H N -1.135 117.899 119.070 -0.059 0.000 2.563 191 H HA 0.200 4.756 4.556 0.000 0.000 0.264 191 H C 0.896 175.860 175.328 -0.606 0.000 0.957 191 H CA 0.595 56.517 56.048 -0.210 0.000 1.173 191 H CB 0.209 29.846 29.762 -0.209 0.000 1.420 191 H HN 0.533 nan 8.280 nan 0.000 0.551 192 c N 0.326 118.651 118.600 -0.459 0.000 2.971 192 c HA 0.814 5.384 4.570 0.000 0.000 0.310 192 c C 0.224 174.181 174.090 -0.222 0.000 1.285 192 c CA -0.831 54.847 56.329 -1.086 0.000 1.593 192 c CB 1.629 43.352 42.510 -1.313 0.000 2.076 192 c HN 0.348 nan 8.230 nan 0.000 0.472 193 T N -0.935 113.663 114.554 0.072 0.000 2.932 193 T HA 0.780 5.130 4.350 0.000 0.000 0.318 193 T C -1.118 174.009 174.700 0.711 0.000 1.265 193 T CA -0.453 61.857 62.100 0.350 0.000 1.036 193 T CB 1.361 70.251 68.868 0.036 0.000 1.209 193 T HN 1.770 nan 8.240 nan 0.000 0.484 194 Y N -0.122 120.371 120.300 0.320 0.000 2.644 194 Y HA 0.866 5.416 4.550 0.000 0.000 0.338 194 Y C -1.240 174.704 175.900 0.073 0.000 1.119 194 Y CA -1.704 56.534 58.100 0.231 0.000 1.060 194 Y CB 1.271 39.763 38.460 0.053 0.000 1.294 194 Y HN 0.743 nan 8.280 nan 0.000 0.472 195 V N 0.022 119.879 119.914 -0.095 0.000 2.823 195 V HA 0.917 5.037 4.120 0.000 0.000 0.312 195 V C -0.375 175.658 176.094 -0.102 0.000 1.072 195 V CA -0.209 61.958 62.300 -0.223 0.000 0.937 195 V CB 0.970 32.721 31.823 -0.121 0.000 1.013 195 V HN 1.244 nan 8.190 nan 0.000 0.430 196 S N 1.644 117.272 115.700 -0.120 0.000 2.709 196 S HA 0.514 4.984 4.470 0.000 0.000 0.302 196 S C 0.633 175.203 174.600 -0.051 0.000 1.127 196 S CA -0.241 57.972 58.200 0.021 0.000 0.905 196 S CB 1.959 65.243 63.200 0.140 0.000 1.151 196 S HN 0.964 nan 8.310 nan 0.000 0.510 197 K N -0.629 119.737 120.400 -0.057 0.000 2.280 197 K HA 0.039 4.359 4.320 0.000 0.000 0.202 197 K C 0.274 176.517 176.600 -0.594 0.000 1.047 197 K CA 1.339 57.430 56.287 -0.326 0.000 0.942 197 K CB -0.314 31.929 32.500 -0.429 0.000 0.739 197 K HN 0.675 nan 8.250 nan 0.000 0.457 198 F N 0.435 120.353 119.950 -0.053 0.000 2.678 198 F HA 0.141 4.668 4.527 0.000 0.000 0.305 198 F C 0.490 176.228 175.800 -0.103 0.000 1.090 198 F CA -0.654 57.306 58.000 -0.068 0.000 1.272 198 F CB 0.531 39.500 39.000 -0.051 0.000 1.060 198 F HN -0.121 nan 8.300 nan 0.000 0.576 199 S N -0.826 114.853 115.700 -0.036 0.000 2.554 199 S HA 0.317 4.787 4.470 0.000 0.000 0.278 199 S C 0.948 175.478 174.600 -0.117 0.000 1.242 199 S CA 0.060 58.192 58.200 -0.113 0.000 1.051 199 S CB 1.473 64.552 63.200 -0.201 0.000 0.986 199 S HN 0.260 nan 8.310 nan 0.000 0.502 200 T N -1.366 113.121 114.554 -0.112 0.000 3.023 200 T HA 0.337 4.687 4.350 0.000 0.000 0.253 200 T C 0.394 175.048 174.700 -0.076 0.000 1.038 200 T CA 0.388 62.435 62.100 -0.088 0.000 0.962 200 T CB -0.715 68.111 68.868 -0.070 0.000 1.018 200 T HN 1.189 nan 8.240 nan 0.000 0.521 201 V N -2.254 117.603 119.914 -0.094 0.000 3.159 201 V HA 0.792 4.912 4.120 0.000 0.000 0.308 201 V C -3.112 172.903 176.094 -0.132 0.000 1.190 201 V CA -2.822 59.432 62.300 -0.078 0.000 1.037 201 V CB 1.739 33.531 31.823 -0.051 0.000 1.060 201 V HN -0.099 nan 8.190 nan 0.000 0.437 202 P HA 0.337 nan 4.420 nan 0.000 0.272 202 P C -0.856 176.300 177.300 -0.240 0.000 1.230 202 P CA -0.036 62.928 63.100 -0.227 0.000 0.788 202 P CB 1.201 32.738 31.700 -0.272 0.000 0.949 203 V N 0.866 120.621 119.914 -0.264 0.000 2.656 203 V HA 0.244 4.364 4.120 0.000 0.000 0.307 203 V C 0.468 176.599 176.094 0.062 0.000 1.051 203 V CA -0.639 61.583 62.300 -0.129 0.000 0.893 203 V CB 1.694 33.361 31.823 -0.259 0.000 0.999 203 V HN 0.661 nan 8.190 nan 0.000 0.426 204 S N 3.316 119.071 115.700 0.092 0.000 2.576 204 S HA 0.410 4.880 4.470 0.000 0.000 0.276 204 S C -0.344 174.362 174.600 0.177 0.000 1.339 204 S CA -0.487 57.827 58.200 0.188 0.000 1.039 204 S CB 0.798 64.156 63.200 0.264 0.000 0.902 204 S HN 0.816 nan 8.310 nan 0.000 0.516 205 H N 0.353 119.461 119.070 0.063 0.000 2.616 205 H HA 0.299 4.855 4.556 0.000 0.000 0.353 205 H C 1.238 176.394 175.328 -0.285 0.000 1.170 205 H CA -0.512 55.446 56.048 -0.151 0.000 1.212 205 H CB 1.018 30.843 29.762 0.104 0.000 1.653 205 H HN 0.857 nan 8.280 nan 0.000 0.537 206 H N 1.741 120.278 119.070 -0.890 0.000 2.267 206 H HA -0.187 4.369 4.556 0.000 0.000 0.291 206 H C -0.078 175.274 175.328 0.039 0.000 1.094 206 H CA 2.134 58.002 56.048 -0.300 0.000 1.227 206 H CB 0.510 29.999 29.762 -0.455 0.000 1.351 206 H HN 0.655 nan 8.280 nan 0.000 0.483 207 E N -1.328 119.000 120.200 0.213 0.000 2.363 207 E HA 0.208 4.558 4.350 0.000 0.000 0.281 207 E C -0.534 176.120 176.600 0.090 0.000 0.953 207 E CA -0.466 56.004 56.400 0.117 0.000 0.778 207 E CB 0.751 30.511 29.700 0.101 0.000 1.220 207 E HN 0.056 nan 8.360 nan 0.000 0.431 208 c N 1.488 120.114 118.600 0.044 0.000 2.546 208 c HA 0.087 4.657 4.570 0.000 0.000 0.275 208 c C 1.967 176.120 174.090 0.105 0.000 1.393 208 c CA 0.411 56.702 56.329 -0.065 0.000 1.703 208 c CB -1.428 40.972 42.510 -0.183 0.000 1.710 208 c HN 0.768 nan 8.230 nan 0.000 0.581 209 S N -0.056 115.789 115.700 0.241 0.000 2.528 209 S HA 0.183 4.653 4.470 0.000 0.000 0.219 209 S C 0.453 175.331 174.600 0.463 0.000 0.985 209 S CA -0.067 58.309 58.200 0.294 0.000 0.914 209 S CB -0.244 63.105 63.200 0.249 0.000 0.776 209 S HN 0.468 nan 8.310 nan 0.000 0.526 210 F N 2.208 122.317 119.950 0.266 0.000 2.602 210 F HA 0.188 4.715 4.527 0.000 0.000 0.367 210 F C 0.505 176.491 175.800 0.311 0.000 1.126 210 F CA -0.610 57.516 58.000 0.211 0.000 1.321 210 F CB 0.040 39.084 39.000 0.074 0.000 1.094 210 F HN 0.021 nan 8.300 nan 0.000 0.594 211 L N 4.841 126.211 121.223 0.246 0.000 2.326 211 L HA 0.426 4.766 4.340 0.000 0.000 0.278 211 L C -0.065 176.850 176.870 0.074 0.000 1.092 211 L CA -0.382 54.584 54.840 0.209 0.000 0.810 211 L CB 0.835 42.928 42.059 0.056 0.000 1.153 211 L HN 0.583 nan 8.230 nan 0.000 0.439 212 K N 3.393 123.858 120.400 0.108 0.000 2.556 212 K HA 0.452 4.772 4.320 0.000 0.000 0.274 212 K C -2.787 173.851 176.600 0.063 0.000 0.966 212 K CA -1.718 54.484 56.287 -0.142 0.000 0.865 212 K CB 2.587 34.611 32.500 -0.793 0.000 1.444 212 K HN 0.232 nan 8.250 nan 0.000 0.433 213 P HA 0.161 nan 4.420 nan 0.000 0.274 213 P C -0.413 176.981 177.300 0.157 0.000 1.231 213 P CA -0.415 62.758 63.100 0.122 0.000 0.790 213 P CB 0.496 32.253 31.700 0.095 0.000 0.951 214 c N 2.827 121.543 118.600 0.194 0.000 2.405 214 c HA 0.376 4.946 4.570 0.000 0.000 0.365 214 c C 0.754 174.965 174.090 0.202 0.000 1.233 214 c CA -0.628 55.803 56.329 0.171 0.000 2.230 214 c CB 0.265 42.734 42.510 -0.069 0.000 2.443 214 c HN 0.510 nan 8.230 nan 0.000 0.556 215 L N 3.376 124.771 121.223 0.287 0.000 2.259 215 L HA 0.443 4.783 4.340 0.000 0.000 0.288 215 L C -0.580 176.502 176.870 0.353 0.000 1.051 215 L CA 0.334 55.334 54.840 0.267 0.000 0.824 215 L CB -0.161 42.005 42.059 0.177 0.000 1.206 215 L HN 0.866 nan 8.230 nan 0.000 0.429 216 c N 4.156 122.966 118.600 0.351 0.000 2.470 216 c HA 0.869 5.439 4.570 0.000 0.000 0.341 216 c C 0.271 174.469 174.090 0.180 0.000 1.190 216 c CA -0.632 55.853 56.329 0.259 0.000 1.904 216 c CB 1.929 44.591 42.510 0.253 0.000 2.354 216 c HN 0.659 nan 8.230 nan 0.000 0.509 217 V N 1.244 121.104 119.914 -0.091 0.000 3.114 217 V HA 0.837 4.957 4.120 0.000 0.000 0.308 217 V C -0.594 175.359 176.094 -0.235 0.000 1.168 217 V CA -0.321 61.752 62.300 -0.378 0.000 1.015 217 V CB 2.469 33.778 31.823 -0.857 0.000 1.050 217 V HN 1.076 nan 8.190 nan 0.000 0.433 218 S N 1.749 117.342 115.700 -0.178 0.000 2.546 218 S HA 0.601 5.071 4.470 0.000 0.000 0.272 218 S C -1.287 173.243 174.600 -0.117 0.000 1.140 218 S CA -0.858 57.357 58.200 0.026 0.000 0.920 218 S CB 1.915 65.283 63.200 0.279 0.000 1.083 218 S HN 0.654 nan 8.310 nan 0.000 0.476 219 Q N 1.594 121.387 119.800 -0.010 0.000 2.267 219 Q HA 0.330 4.670 4.340 0.000 0.000 0.255 219 Q C 0.068 176.037 176.000 -0.052 0.000 0.923 219 Q CA -0.411 55.357 55.803 -0.059 0.000 0.925 219 Q CB 1.230 29.979 28.738 0.018 0.000 1.195 219 Q HN 0.675 nan 8.270 nan 0.000 0.417 220 R N 1.840 122.271 120.500 -0.115 0.000 2.528 220 R HA 0.260 4.600 4.340 0.000 0.000 0.271 220 R C -0.091 176.172 176.300 -0.061 0.000 1.056 220 R CA 0.458 56.493 56.100 -0.109 0.000 1.117 220 R CB 0.951 31.153 30.300 -0.163 0.000 1.085 220 R HN 0.890 nan 8.270 nan 0.000 0.530 221 S N 0.000 115.672 115.700 -0.047 0.000 2.498 221 S HA 0.000 4.470 4.470 0.000 0.000 0.327 221 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 221 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 221 S HN 0.000 nan 8.310 nan 0.000 0.517