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 2e75_1_D DATA FIRST_RESID 9 DATA SEQUENCE DVPDMGRRQF MNLLAFGTVT GVALGALYPL VKYFIPPSGG AVGGGTTAKD DATA SEQUENCE KLGNNVKVSK FLESHNAGDR VLVQGLKGDP TYIVXXXXXA IRDYGINAVc DATA SEQUENCE THLGcVVPWN AAENKFKcPc HGSQYDETGK VIRGPAPLSL ALCHATVQDD DATA SEQUENCE NIVLTPWTET DFRTGEKPWW V 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.298 176.300 -0.004 0.000 2.045 9 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 9 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 10 V N 1.537 121.450 119.914 -0.002 0.000 2.881 10 V HA 0.714 4.834 4.120 0.000 0.000 0.316 10 V C -1.955 174.138 176.094 -0.001 0.000 1.070 10 V CA -1.302 60.997 62.300 -0.001 0.000 0.976 10 V CB 1.929 33.752 31.823 0.001 0.000 1.038 10 V HN 0.020 nan 8.190 nan 0.000 0.446 11 P HA 0.443 nan 4.420 nan 0.000 0.286 11 P C -1.283 176.020 177.300 0.005 0.000 1.261 11 P CA -0.634 62.467 63.100 0.001 0.000 0.821 11 P CB 0.576 32.279 31.700 0.004 0.000 1.013 12 D N 0.936 121.339 120.400 0.005 0.000 2.380 12 D HA 0.052 4.693 4.640 0.000 0.000 0.254 12 D C 1.436 177.746 176.300 0.016 0.000 1.288 12 D CA -0.527 53.478 54.000 0.008 0.000 1.008 12 D CB 0.149 40.952 40.800 0.005 0.000 1.099 12 D HN 0.019 nan 8.370 nan 0.000 0.537 13 M N 0.212 119.823 119.600 0.018 0.000 2.399 13 M HA -0.056 4.424 4.480 0.000 0.000 0.263 13 M C 2.055 178.376 176.300 0.036 0.000 1.067 13 M CA 1.972 57.287 55.300 0.025 0.000 1.084 13 M CB -1.890 30.724 32.600 0.023 0.000 1.252 13 M HN 0.722 nan 8.290 nan 0.000 0.454 14 G N -0.271 108.552 108.800 0.038 0.000 3.297 14 G HA2 -0.040 3.920 3.960 0.000 0.000 0.225 14 G HA3 -0.040 3.920 3.960 0.000 0.000 0.225 14 G C 1.429 176.375 174.900 0.077 0.000 1.171 14 G CA 0.240 45.374 45.100 0.058 0.000 1.652 14 G HN 0.529 nan 8.290 nan 0.000 0.564 15 R N -1.582 118.964 120.500 0.077 0.000 2.880 15 R HA 0.072 4.412 4.340 0.000 0.000 0.156 15 R C 2.238 178.596 176.300 0.097 0.000 0.884 15 R CA -0.401 55.757 56.100 0.098 0.000 1.623 15 R CB 0.098 30.418 30.300 0.033 0.000 1.687 15 R HN 0.255 nan 8.270 nan 0.000 0.538 16 R N 0.846 121.377 120.500 0.052 0.000 2.127 16 R HA -0.162 4.178 4.340 0.000 0.000 0.238 16 R C 1.929 178.245 176.300 0.026 0.000 1.134 16 R CA 1.519 57.636 56.100 0.028 0.000 0.975 16 R CB -0.131 30.180 30.300 0.017 0.000 0.865 16 R HN 0.212 nan 8.270 nan 0.000 0.447 17 Q N 0.171 120.004 119.800 0.055 0.000 2.083 17 Q HA -0.109 4.231 4.340 0.000 0.000 0.198 17 Q C 1.704 177.741 176.000 0.061 0.000 0.969 17 Q CA 1.054 56.887 55.803 0.051 0.000 0.838 17 Q CB -0.104 28.672 28.738 0.063 0.000 0.900 17 Q HN 0.210 nan 8.270 nan 0.000 0.436 18 F N 0.433 120.368 119.950 -0.024 0.000 2.000 18 F HA -0.348 4.179 4.527 0.000 0.000 0.296 18 F C 1.950 177.719 175.800 -0.053 0.000 1.159 18 F CA 1.745 59.728 58.000 -0.029 0.000 1.183 18 F CB -0.354 38.632 39.000 -0.024 0.000 0.959 18 F HN 0.113 nan 8.300 nan 0.000 0.490 19 M N 0.525 120.183 119.600 0.096 0.000 2.152 19 M HA -0.356 4.124 4.480 0.000 0.000 0.251 19 M C 1.924 178.083 176.300 -0.234 0.000 1.080 19 M CA 1.758 57.019 55.300 -0.065 0.000 1.079 19 M CB -1.924 30.676 32.600 -0.000 0.000 1.317 19 M HN 0.303 nan 8.290 nan 0.000 0.404 20 N N 0.491 119.066 118.700 -0.208 0.000 2.043 20 N HA -0.144 4.596 4.740 0.000 0.000 0.193 20 N C 1.796 177.115 175.510 -0.318 0.000 1.037 20 N CA 1.376 54.234 53.050 -0.321 0.000 0.851 20 N CB -0.553 37.858 38.487 -0.126 0.000 1.027 20 N HN 0.525 nan 8.380 nan 0.000 0.422 21 L N -0.144 120.952 121.223 -0.212 0.000 2.072 21 L HA -0.063 4.277 4.340 0.000 0.000 0.205 21 L C 2.050 178.775 176.870 -0.241 0.000 1.079 21 L CA 0.895 55.638 54.840 -0.161 0.000 0.752 21 L CB -0.375 41.588 42.059 -0.160 0.000 0.906 21 L HN 0.040 nan 8.230 nan 0.000 0.436 22 L N 0.971 121.937 121.223 -0.428 0.000 1.991 22 L HA -0.305 4.035 4.340 0.000 0.000 0.221 22 L C 2.722 179.464 176.870 -0.213 0.000 1.079 22 L CA 2.502 57.112 54.840 -0.383 0.000 0.778 22 L CB -1.110 40.678 42.059 -0.452 0.000 0.893 22 L HN 0.427 nan 8.230 nan 0.000 0.437 23 A N -1.957 120.713 122.820 -0.249 0.000 1.872 23 A HA -0.163 4.157 4.320 0.000 0.000 0.214 23 A C 2.057 179.652 177.584 0.019 0.000 1.187 23 A CA 1.510 53.437 52.037 -0.184 0.000 0.614 23 A CB -0.858 17.931 19.000 -0.352 0.000 0.826 23 A HN 0.415 nan 8.150 nan 0.000 0.442 24 F N 0.759 120.669 119.950 -0.065 0.000 2.407 24 F HA 0.059 4.586 4.527 0.000 0.000 0.299 24 F C 2.444 178.217 175.800 -0.045 0.000 1.097 24 F CA -0.004 57.968 58.000 -0.047 0.000 1.422 24 F CB -1.291 37.684 39.000 -0.040 0.000 1.067 24 F HN 0.246 nan 8.300 nan 0.000 0.539 25 G N 0.393 109.265 108.800 0.120 0.000 2.639 25 G HA2 -0.313 3.647 3.960 0.000 0.000 0.216 25 G HA3 -0.313 3.647 3.960 0.000 0.000 0.216 25 G C 1.701 176.625 174.900 0.040 0.000 1.267 25 G CA 2.117 47.242 45.100 0.042 0.000 0.801 25 G HN 0.345 nan 8.290 nan 0.000 0.592 26 T N 0.777 115.344 114.554 0.021 0.000 2.653 26 T HA -0.233 4.117 4.350 0.000 0.000 0.268 26 T C 2.305 177.029 174.700 0.040 0.000 1.035 26 T CA 1.929 64.041 62.100 0.019 0.000 1.154 26 T CB -0.949 67.924 68.868 0.008 0.000 0.862 26 T HN 0.060 nan 8.240 nan 0.000 0.441 27 V N 2.200 122.161 119.914 0.078 0.000 2.218 27 V HA -0.314 3.806 4.120 0.000 0.000 0.251 27 V C 2.905 179.025 176.094 0.043 0.000 1.057 27 V CA 2.641 64.989 62.300 0.080 0.000 1.022 27 V CB -1.767 30.140 31.823 0.139 0.000 0.645 27 V HN 0.582 nan 8.190 nan 0.000 0.451 28 T N 0.256 114.834 114.554 0.040 0.000 2.668 28 T HA -0.303 4.047 4.350 0.000 0.000 0.265 28 T C 1.795 176.507 174.700 0.020 0.000 1.041 28 T CA 2.066 64.178 62.100 0.020 0.000 1.160 28 T CB -1.050 67.829 68.868 0.018 0.000 0.857 28 T HN 0.724 nan 8.240 nan 0.000 0.455 29 G N 1.150 109.961 108.800 0.020 0.000 2.628 29 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 29 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 29 G C 1.693 176.602 174.900 0.015 0.000 1.240 29 G CA 1.308 46.416 45.100 0.013 0.000 0.792 29 G HN 0.453 nan 8.290 nan 0.000 0.593 30 V N 1.863 121.787 119.914 0.017 0.000 2.313 30 V HA -0.269 3.851 4.120 0.000 0.000 0.253 30 V C 3.323 179.430 176.094 0.021 0.000 1.070 30 V CA 2.480 64.790 62.300 0.017 0.000 1.057 30 V CB -1.226 30.608 31.823 0.019 0.000 0.653 30 V HN 0.586 nan 8.190 nan 0.000 0.450 31 A N 0.091 122.924 122.820 0.021 0.000 1.828 31 A HA -0.180 4.140 4.320 0.000 0.000 0.215 31 A C 2.181 179.789 177.584 0.039 0.000 1.203 31 A CA 2.186 54.237 52.037 0.023 0.000 0.614 31 A CB -0.732 18.276 19.000 0.013 0.000 0.844 31 A HN 0.496 nan 8.150 nan 0.000 0.445 32 L N -0.224 121.024 121.223 0.041 0.000 2.043 32 L HA -0.180 4.160 4.340 0.000 0.000 0.212 32 L C 2.792 179.716 176.870 0.090 0.000 1.075 32 L CA 1.193 56.074 54.840 0.068 0.000 0.752 32 L CB -1.471 40.623 42.059 0.059 0.000 0.891 32 L HN 0.532 nan 8.230 nan 0.000 0.432 33 G N 0.276 109.107 108.800 0.051 0.000 2.855 33 G HA2 -0.423 3.537 3.960 0.000 0.000 0.227 33 G HA3 -0.423 3.537 3.960 0.000 0.000 0.227 33 G C 1.678 176.631 174.900 0.087 0.000 1.245 33 G CA 1.763 46.888 45.100 0.041 0.000 0.781 33 G HN 0.521 nan 8.290 nan 0.000 0.666 34 A N 0.089 122.949 122.820 0.067 0.000 1.865 34 A HA 0.020 4.340 4.320 0.000 0.000 0.217 34 A C 2.534 180.176 177.584 0.097 0.000 1.191 34 A CA 1.921 54.001 52.037 0.071 0.000 0.623 34 A CB -0.687 18.339 19.000 0.042 0.000 0.826 34 A HN 0.497 nan 8.150 nan 0.000 0.444 35 L N -1.803 119.475 121.223 0.092 0.000 2.123 35 L HA -0.305 4.035 4.340 0.000 0.000 0.217 35 L C 2.441 179.384 176.870 0.122 0.000 1.081 35 L CA 2.502 57.400 54.840 0.096 0.000 0.772 35 L CB -0.494 41.615 42.059 0.083 0.000 0.890 35 L HN 0.667 nan 8.230 nan 0.000 0.437 36 Y N 0.815 121.138 120.300 0.039 0.000 2.109 36 Y HA -0.121 4.429 4.550 0.000 0.000 0.285 36 Y C -0.603 175.333 175.900 0.060 0.000 1.131 36 Y CA 1.475 59.603 58.100 0.046 0.000 1.121 36 Y CB -1.429 37.050 38.460 0.032 0.000 0.987 36 Y HN 0.162 nan 8.280 nan 0.000 0.495 37 P HA -0.165 nan 4.420 nan 0.000 0.220 37 P C 1.779 179.086 177.300 0.012 0.000 1.148 37 P CA 1.083 64.232 63.100 0.082 0.000 0.803 37 P CB -0.132 31.671 31.700 0.171 0.000 0.782 38 L N -0.027 121.218 121.223 0.036 0.000 2.042 38 L HA -0.132 4.208 4.340 0.000 0.000 0.210 38 L C 2.376 179.368 176.870 0.204 0.000 1.076 38 L CA 1.753 56.635 54.840 0.069 0.000 0.749 38 L CB -1.249 40.868 42.059 0.097 0.000 0.893 38 L HN -0.203 nan 8.230 nan 0.000 0.432 39 V N -0.202 119.762 119.914 0.082 0.000 2.307 39 V HA -0.238 3.883 4.120 0.000 0.000 0.245 39 V C 2.602 178.734 176.094 0.063 0.000 1.045 39 V CA 1.744 64.100 62.300 0.094 0.000 1.024 39 V CB -0.762 31.033 31.823 -0.047 0.000 0.651 39 V HN 0.416 nan 8.190 nan 0.000 0.449 40 K N -0.261 120.068 120.400 -0.119 0.000 2.103 40 K HA -0.244 4.076 4.320 0.000 0.000 0.207 40 K C 2.104 178.722 176.600 0.030 0.000 1.048 40 K CA 1.874 58.108 56.287 -0.088 0.000 0.930 40 K CB -0.866 31.524 32.500 -0.184 0.000 0.716 40 K HN 0.573 nan 8.250 nan 0.000 0.444 41 Y N 1.003 121.247 120.300 -0.092 0.000 2.132 41 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 41 Y C 1.996 177.807 175.900 -0.147 0.000 1.193 41 Y CA 1.761 59.763 58.100 -0.163 0.000 1.157 41 Y CB -0.562 37.712 38.460 -0.310 0.000 0.966 41 Y HN -0.025 nan 8.280 nan 0.000 0.511 42 F N -0.498 119.469 119.950 0.028 0.000 2.335 42 F HA 0.029 4.556 4.527 0.000 0.000 0.296 42 F C 0.774 176.510 175.800 -0.107 0.000 1.091 42 F CA -0.186 57.781 58.000 -0.055 0.000 1.399 42 F CB -0.093 38.951 39.000 0.073 0.000 1.067 42 F HN -0.176 nan 8.300 nan 0.000 0.520 43 I N 2.951 123.590 120.570 0.114 0.000 2.741 43 I HA -0.058 4.112 4.170 0.000 0.000 0.288 43 I C -1.943 174.145 176.117 -0.049 0.000 1.192 43 I CA -1.541 59.770 61.300 0.018 0.000 1.426 43 I CB -0.424 37.576 38.000 -0.001 0.000 1.367 43 I HN -0.169 nan 8.210 nan 0.000 0.563 44 P HA 0.091 nan 4.420 nan 0.000 0.264 44 P C -2.362 174.905 177.300 -0.055 0.000 1.193 44 P CA -0.960 62.101 63.100 -0.064 0.000 0.763 44 P CB -0.434 31.242 31.700 -0.040 0.000 0.810 45 P HA -0.035 nan 4.420 nan 0.000 0.260 45 P C 0.169 177.448 177.300 -0.035 0.000 1.172 45 P CA 0.581 63.651 63.100 -0.051 0.000 0.760 45 P CB 0.089 31.753 31.700 -0.060 0.000 0.773 46 S N 2.398 118.084 115.700 -0.024 0.000 2.409 46 S HA 0.355 4.825 4.470 0.000 0.000 0.308 46 S C 1.764 176.353 174.600 -0.017 0.000 1.080 46 S CA -0.100 58.089 58.200 -0.018 0.000 1.081 46 S CB 0.343 63.536 63.200 -0.011 0.000 1.009 46 S HN 0.703 nan 8.310 nan 0.000 0.502 47 G N 3.594 112.383 108.800 -0.020 0.000 3.310 47 G HA2 -0.130 3.830 3.960 0.000 0.000 0.296 47 G HA3 -0.130 3.830 3.960 0.000 0.000 0.296 47 G C 0.769 175.661 174.900 -0.015 0.000 1.298 47 G CA 0.780 45.869 45.100 -0.018 0.000 1.181 47 G HN 2.019 nan 8.290 nan 0.000 0.764 48 G N -2.422 106.371 108.800 -0.011 0.000 2.374 48 G HA2 0.603 4.563 3.960 0.000 0.000 0.298 48 G HA3 0.603 4.563 3.960 0.000 0.000 0.298 48 G C -0.234 174.664 174.900 -0.004 0.000 2.674 48 G CA 0.291 45.386 45.100 -0.007 0.000 0.775 48 G HN 1.258 nan 8.290 nan 0.000 0.437 49 A N 2.214 125.032 122.820 -0.002 0.000 2.711 49 A HA 0.548 4.868 4.320 0.000 0.000 0.242 49 A C 1.279 178.865 177.584 0.003 0.000 1.607 49 A CA 0.464 52.502 52.037 0.001 0.000 1.370 49 A CB -0.350 18.652 19.000 0.003 0.000 0.934 49 A HN 0.777 nan 8.150 nan 0.000 0.628 50 V N -0.104 119.812 119.914 0.003 0.000 3.613 50 V HA 0.287 4.407 4.120 0.000 0.000 0.181 50 V C 2.191 178.289 176.094 0.008 0.000 1.225 50 V CA 0.568 62.871 62.300 0.005 0.000 1.450 50 V CB -1.363 30.462 31.823 0.003 0.000 1.447 50 V HN 0.524 nan 8.190 nan 0.000 0.460 51 G N -0.595 108.210 108.800 0.009 0.000 2.394 51 G HA2 0.279 4.239 3.960 0.000 0.000 0.256 51 G HA3 0.279 4.239 3.960 0.000 0.000 0.256 51 G C 1.058 175.968 174.900 0.017 0.000 1.504 51 G CA 0.471 45.580 45.100 0.015 0.000 1.051 51 G HN 0.774 nan 8.290 nan 0.000 0.550 52 G N -1.310 107.506 108.800 0.026 0.000 2.570 52 G HA2 0.467 4.427 3.960 0.000 0.000 0.209 52 G HA3 0.467 4.427 3.960 0.000 0.000 0.209 52 G C 0.596 175.509 174.900 0.021 0.000 1.168 52 G CA 0.917 46.033 45.100 0.028 0.000 0.831 52 G HN 1.074 nan 8.290 nan 0.000 0.564 53 G N -0.947 107.867 108.800 0.024 0.000 2.612 53 G HA2 0.482 4.442 3.960 0.000 0.000 0.298 53 G HA3 0.482 4.442 3.960 0.000 0.000 0.298 53 G C -0.796 174.106 174.900 0.004 0.000 1.336 53 G CA 0.212 45.319 45.100 0.011 0.000 0.953 53 G HN 0.338 nan 8.290 nan 0.000 0.482 54 T N -1.598 112.949 114.554 -0.011 0.000 2.902 54 T HA 0.500 4.850 4.350 0.000 0.000 0.280 54 T C 0.762 175.448 174.700 -0.023 0.000 0.992 54 T CA -0.014 62.076 62.100 -0.017 0.000 1.015 54 T CB 1.247 70.101 68.868 -0.022 0.000 1.044 54 T HN 0.654 nan 8.240 nan 0.000 0.520 55 T N 2.151 116.691 114.554 -0.024 0.000 2.871 55 T HA 0.406 4.756 4.350 0.000 0.000 0.296 55 T C 0.241 174.913 174.700 -0.048 0.000 0.998 55 T CA -0.176 61.903 62.100 -0.034 0.000 1.162 55 T CB -0.883 67.968 68.868 -0.028 0.000 0.947 55 T HN 0.916 nan 8.240 nan 0.000 0.536 56 A N 5.607 128.387 122.820 -0.067 0.000 2.366 56 A HA 0.606 4.926 4.320 0.000 0.000 0.272 56 A C 0.056 177.591 177.584 -0.082 0.000 1.135 56 A CA -0.517 51.470 52.037 -0.084 0.000 0.804 56 A CB 0.404 19.337 19.000 -0.112 0.000 1.064 56 A HN 0.883 nan 8.150 nan 0.000 0.499 57 K N 1.183 121.542 120.400 -0.068 0.000 2.295 57 K HA 0.498 4.818 4.320 0.000 0.000 0.239 57 K C -0.618 175.959 176.600 -0.039 0.000 0.991 57 K CA -0.834 55.425 56.287 -0.047 0.000 0.845 57 K CB 1.360 33.839 32.500 -0.035 0.000 1.197 57 K HN 0.810 nan 8.250 nan 0.000 0.441 58 D N 0.390 120.781 120.400 -0.015 0.000 2.529 58 D HA 0.099 4.739 4.640 0.000 0.000 0.273 58 D C 0.874 177.175 176.300 0.001 0.000 1.197 58 D CA -0.579 53.421 54.000 0.000 0.000 1.070 58 D CB 0.498 41.318 40.800 0.033 0.000 1.134 58 D HN 0.435 nan 8.370 nan 0.000 0.590 59 K N -0.037 120.372 120.400 0.014 0.000 1.976 59 K HA -0.277 4.043 4.320 0.000 0.000 0.233 59 K C 1.932 178.535 176.600 0.006 0.000 1.012 59 K CA 2.537 58.831 56.287 0.012 0.000 1.049 59 K CB -1.288 31.229 32.500 0.028 0.000 0.722 59 K HN 0.492 nan 8.250 nan 0.000 0.465 60 L N 0.282 121.513 121.223 0.013 0.000 2.408 60 L HA -0.195 4.145 4.340 0.000 0.000 0.220 60 L C 1.162 178.033 176.870 0.001 0.000 1.112 60 L CA 1.077 55.922 54.840 0.008 0.000 0.782 60 L CB -1.554 40.513 42.059 0.013 0.000 0.898 60 L HN 0.877 nan 8.230 nan 0.000 0.442 61 G N 0.166 108.965 108.800 -0.002 0.000 2.415 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.283 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.283 61 G C 0.381 175.277 174.900 -0.006 0.000 1.014 61 G CA 0.403 45.498 45.100 -0.010 0.000 1.323 61 G HN 0.321 nan 8.290 nan 0.000 0.502 62 N N 0.784 119.483 118.700 -0.002 0.000 2.517 62 N HA 0.102 4.842 4.740 0.000 0.000 0.202 62 N C 0.712 176.220 175.510 -0.003 0.000 1.042 62 N CA 1.033 54.084 53.050 0.002 0.000 0.952 62 N CB 0.125 38.620 38.487 0.014 0.000 1.211 62 N HN 0.719 nan 8.380 nan 0.000 0.458 63 N N -0.691 118.005 118.700 -0.007 0.000 5.129 63 N HA -0.070 4.670 4.740 0.000 0.000 0.175 63 N C -1.574 173.933 175.510 -0.004 0.000 2.048 63 N CA -0.082 52.960 53.050 -0.013 0.000 2.565 63 N CB 0.311 38.793 38.487 -0.009 0.000 0.598 63 N HN -0.064 nan 8.380 nan 0.000 0.715 64 V N 0.279 120.180 119.914 -0.021 0.000 2.326 64 V HA 0.422 4.543 4.120 0.000 0.000 0.281 64 V C 0.561 176.663 176.094 0.014 0.000 1.015 64 V CA -0.975 61.328 62.300 0.006 0.000 0.823 64 V CB 1.457 33.269 31.823 -0.017 0.000 1.009 64 V HN 0.380 nan 8.190 nan 0.000 0.436 65 K N 2.826 123.255 120.400 0.048 0.000 2.404 65 K HA -0.021 4.299 4.320 0.000 0.000 0.271 65 K C 1.028 177.681 176.600 0.089 0.000 1.130 65 K CA 0.227 56.547 56.287 0.056 0.000 1.181 65 K CB 1.093 33.630 32.500 0.061 0.000 0.840 65 K HN 0.630 nan 8.250 nan 0.000 0.483 66 V N 2.494 122.435 119.914 0.045 0.000 3.383 66 V HA -0.174 3.946 4.120 0.000 0.000 0.272 66 V C 2.003 178.168 176.094 0.118 0.000 1.181 66 V CA 2.009 64.340 62.300 0.051 0.000 1.171 66 V CB -0.146 31.666 31.823 -0.018 0.000 0.800 66 V HN 0.846 nan 8.190 nan 0.000 0.515 67 S N -1.113 114.650 115.700 0.104 0.000 2.545 67 S HA 0.030 4.501 4.470 0.000 0.000 0.232 67 S C 2.008 176.666 174.600 0.096 0.000 1.070 67 S CA 0.201 58.454 58.200 0.088 0.000 0.923 67 S CB -0.125 63.107 63.200 0.054 0.000 0.806 67 S HN 0.436 nan 8.310 nan 0.000 0.506 68 K N 0.576 121.042 120.400 0.110 0.000 2.296 68 K HA 0.064 4.384 4.320 0.000 0.000 0.200 68 K C 1.609 178.298 176.600 0.149 0.000 1.048 68 K CA 0.474 56.822 56.287 0.103 0.000 0.966 68 K CB -0.526 32.031 32.500 0.094 0.000 0.754 68 K HN 0.487 nan 8.250 nan 0.000 0.466 69 F N 1.180 121.167 119.950 0.062 0.000 2.113 69 F HA -0.117 4.410 4.527 0.000 0.000 0.297 69 F C 1.818 177.666 175.800 0.080 0.000 1.103 69 F CA 1.321 59.370 58.000 0.081 0.000 1.248 69 F CB -0.037 38.976 39.000 0.022 0.000 0.999 69 F HN -0.101 nan 8.300 nan 0.000 0.475 70 L N -0.092 121.231 121.223 0.167 0.000 2.084 70 L HA -0.105 4.235 4.340 0.000 0.000 0.202 70 L C 2.362 179.226 176.870 -0.010 0.000 1.074 70 L CA 1.440 56.317 54.840 0.061 0.000 0.757 70 L CB -1.085 41.053 42.059 0.131 0.000 0.918 70 L HN 0.120 nan 8.230 nan 0.000 0.444 71 E N 0.164 120.375 120.200 0.018 0.000 2.394 71 E HA -0.200 4.150 4.350 0.000 0.000 0.202 71 E C -0.319 176.260 176.600 -0.035 0.000 1.029 71 E CA 0.864 57.264 56.400 -0.002 0.000 0.855 71 E CB 0.208 29.915 29.700 0.010 0.000 0.770 71 E HN 0.300 nan 8.360 nan 0.000 0.527 72 S N -0.731 114.928 115.700 -0.067 0.000 2.508 72 S HA 0.086 4.556 4.470 0.000 0.000 0.182 72 S C -1.563 172.935 174.600 -0.170 0.000 0.683 72 S CA -0.638 57.495 58.200 -0.111 0.000 0.912 72 S CB 0.624 63.764 63.200 -0.100 0.000 1.441 72 S HN 0.288 nan 8.310 nan 0.000 0.414 73 H N 3.531 122.427 119.070 -0.289 0.000 2.803 73 H HA 0.224 4.780 4.556 0.000 0.000 0.219 73 H C -0.829 174.353 175.328 -0.245 0.000 1.379 73 H CA -0.169 55.684 56.048 -0.326 0.000 1.415 73 H CB 0.065 29.466 29.762 -0.602 0.000 1.943 73 H HN 0.721 nan 8.280 nan 0.000 0.569 74 N N -0.125 118.529 118.700 -0.077 0.000 4.147 74 N HA -0.145 4.595 4.740 0.000 0.000 0.320 74 N C 0.332 175.828 175.510 -0.024 0.000 2.196 74 N CA 0.744 53.775 53.050 -0.031 0.000 2.953 74 N CB -0.386 38.115 38.487 0.023 0.000 0.303 74 N HN 0.621 nan 8.380 nan 0.000 0.729 75 A N 1.567 124.380 122.820 -0.012 0.000 2.645 75 A HA 0.366 4.686 4.320 0.000 0.000 0.233 75 A C 1.572 179.164 177.584 0.013 0.000 1.100 75 A CA 1.031 53.066 52.037 -0.002 0.000 0.793 75 A CB -0.466 18.536 19.000 0.004 0.000 1.028 75 A HN 1.927 nan 8.150 nan 0.000 0.516 76 G N 1.665 110.474 108.800 0.016 0.000 2.256 76 G HA2 -0.040 3.920 3.960 0.000 0.000 0.269 76 G HA3 -0.040 3.920 3.960 0.000 0.000 0.269 76 G C -0.037 174.873 174.900 0.016 0.000 0.443 76 G CA 0.812 45.925 45.100 0.022 0.000 1.051 76 G HN 1.397 nan 8.290 nan 0.000 0.442 77 D N 0.734 121.129 120.400 -0.008 0.000 6.435 77 D HA -0.129 4.511 4.640 0.000 0.000 0.244 77 D C 0.605 176.874 176.300 -0.052 0.000 1.568 77 D CA 0.566 54.552 54.000 -0.024 0.000 1.065 77 D CB 0.119 40.924 40.800 0.007 0.000 1.497 77 D HN 0.331 nan 8.370 nan 0.000 0.866 78 R N 1.941 122.416 120.500 -0.042 0.000 2.247 78 R HA 0.497 4.837 4.340 0.000 0.000 0.329 78 R C -0.872 175.405 176.300 -0.038 0.000 1.014 78 R CA -0.772 55.229 56.100 -0.165 0.000 0.907 78 R CB 1.368 31.485 30.300 -0.306 0.000 1.146 78 R HN 0.201 nan 8.270 nan 0.000 0.499 79 V N 4.016 123.961 119.914 0.052 0.000 2.888 79 V HA 0.375 4.495 4.120 0.000 0.000 0.309 79 V C -0.118 176.151 176.094 0.293 0.000 1.114 79 V CA -0.874 61.535 62.300 0.181 0.000 0.940 79 V CB 3.209 35.108 31.823 0.128 0.000 1.021 79 V HN 0.562 nan 8.190 nan 0.000 0.426 80 L N 3.846 125.188 121.223 0.199 0.000 2.261 80 L HA 0.559 4.899 4.340 0.000 0.000 0.289 80 L C -0.650 176.221 176.870 0.001 0.000 1.059 80 L CA -0.286 54.608 54.840 0.090 0.000 0.816 80 L CB 1.425 43.516 42.059 0.055 0.000 1.191 80 L HN 0.407 nan 8.230 nan 0.000 0.431 81 V N 3.622 123.508 119.914 -0.046 0.000 2.628 81 V HA 0.174 4.294 4.120 0.000 0.000 0.306 81 V C 0.166 176.202 176.094 -0.097 0.000 1.045 81 V CA -0.585 61.672 62.300 -0.072 0.000 0.905 81 V CB 2.093 33.858 31.823 -0.096 0.000 0.997 81 V HN 0.735 nan 8.190 nan 0.000 0.436 82 Q N 2.709 122.460 119.800 -0.081 0.000 3.247 82 Q HA 0.365 4.705 4.340 0.000 0.000 0.326 82 Q C 0.608 176.558 176.000 -0.083 0.000 1.402 82 Q CA 0.189 55.944 55.803 -0.079 0.000 0.994 82 Q CB 0.074 28.778 28.738 -0.057 0.000 1.647 82 Q HN 0.963 nan 8.270 nan 0.000 0.523 83 G N 0.742 109.481 108.800 -0.102 0.000 3.229 83 G HA2 0.126 4.086 3.960 0.000 0.000 0.165 83 G HA3 0.126 4.086 3.960 0.000 0.000 0.165 83 G C -0.402 174.443 174.900 -0.090 0.000 1.753 83 G CA -0.799 44.242 45.100 -0.098 0.000 1.054 83 G HN 0.481 nan 8.290 nan 0.000 0.544 84 L N 1.274 122.438 121.223 -0.100 0.000 2.660 84 L HA 0.048 4.388 4.340 0.000 0.000 0.272 84 L C 1.352 178.174 176.870 -0.080 0.000 1.194 84 L CA 0.793 55.580 54.840 -0.087 0.000 0.945 84 L CB 0.378 42.373 42.059 -0.107 0.000 1.212 84 L HN 0.792 nan 8.230 nan 0.000 0.490 85 K N 3.048 123.413 120.400 -0.059 0.000 3.281 85 K HA -0.252 4.068 4.320 0.000 0.000 0.295 85 K C 0.740 177.308 176.600 -0.053 0.000 1.233 85 K CA 0.569 56.825 56.287 -0.050 0.000 0.866 85 K CB -1.324 31.144 32.500 -0.053 0.000 1.265 85 K HN 1.119 nan 8.250 nan 0.000 0.482 86 G N 0.017 108.782 108.800 -0.059 0.000 3.400 86 G HA2 -0.305 3.656 3.960 0.000 0.000 0.209 86 G HA3 -0.305 3.656 3.960 0.000 0.000 0.209 86 G C -0.589 174.264 174.900 -0.080 0.000 1.411 86 G CA 0.173 45.237 45.100 -0.061 0.000 0.917 86 G HN 0.491 nan 8.290 nan 0.000 0.570 87 D N 4.400 124.746 120.400 -0.091 0.000 3.683 87 D HA 0.239 4.879 4.640 0.000 0.000 0.201 87 D C -1.970 174.243 176.300 -0.144 0.000 1.100 87 D CA 0.791 54.719 54.000 -0.120 0.000 0.742 87 D CB 0.453 41.173 40.800 -0.134 0.000 1.168 87 D HN 0.422 nan 8.370 nan 0.000 0.585 88 P HA 0.091 nan 4.420 nan 0.000 0.282 88 P C -0.615 176.525 177.300 -0.267 0.000 1.274 88 P CA -0.442 62.541 63.100 -0.195 0.000 0.770 88 P CB 0.714 32.288 31.700 -0.209 0.000 0.867 89 T N 1.703 116.119 114.554 -0.228 0.000 2.797 89 T HA 0.373 4.723 4.350 0.000 0.000 0.279 89 T C -0.026 174.568 174.700 -0.177 0.000 0.991 89 T CA -0.649 61.313 62.100 -0.230 0.000 0.979 89 T CB 0.407 69.163 68.868 -0.186 0.000 0.943 89 T HN 0.198 nan 8.240 nan 0.000 0.444 90 Y N 2.159 122.360 120.300 -0.165 0.000 2.610 90 Y HA 0.248 4.798 4.550 0.000 0.000 0.332 90 Y C 0.653 176.458 175.900 -0.158 0.000 1.201 90 Y CA -0.697 57.321 58.100 -0.138 0.000 1.465 90 Y CB 0.502 38.881 38.460 -0.134 0.000 1.283 90 Y HN 0.379 nan 8.280 nan 0.000 0.563 91 I N 4.365 124.982 120.570 0.078 0.000 2.498 91 I HA 0.388 4.558 4.170 0.000 0.000 0.290 91 I C -0.416 175.691 176.117 -0.017 0.000 1.032 91 I CA -0.558 60.717 61.300 -0.041 0.000 1.073 91 I CB 1.373 39.310 38.000 -0.104 0.000 1.251 91 I HN 0.351 nan 8.210 nan 0.000 0.426 99 I N 0.928 121.506 120.570 0.014 0.000 3.205 99 I HA 0.639 4.809 4.170 0.000 0.000 0.310 99 I C 0.538 176.635 176.117 -0.032 0.000 1.089 99 I CA -1.097 60.201 61.300 -0.004 0.000 1.023 99 I CB 1.348 39.325 38.000 -0.038 0.000 1.269 99 I HN 0.755 nan 8.210 nan 0.000 0.512 100 R N 1.508 121.959 120.500 -0.082 0.000 2.410 100 R HA 0.134 4.474 4.340 0.000 0.000 0.288 100 R C 0.254 176.497 176.300 -0.095 0.000 1.051 100 R CA -0.451 55.572 56.100 -0.128 0.000 1.021 100 R CB 0.847 30.976 30.300 -0.285 0.000 1.032 100 R HN 0.655 nan 8.270 nan 0.000 0.481 101 D N 1.606 122.010 120.400 0.006 0.000 2.633 101 D HA -0.240 4.400 4.640 0.000 0.000 0.206 101 D C 0.396 176.776 176.300 0.134 0.000 1.055 101 D CA 2.063 56.155 54.000 0.153 0.000 0.903 101 D CB -0.382 40.620 40.800 0.336 0.000 1.115 101 D HN 0.488 nan 8.370 nan 0.000 0.479 102 Y N -1.702 118.572 120.300 -0.044 0.000 2.458 102 Y HA 0.640 5.190 4.550 0.000 0.000 0.322 102 Y C 0.581 176.372 175.900 -0.182 0.000 1.259 102 Y CA -1.213 56.764 58.100 -0.205 0.000 1.302 102 Y CB 0.877 39.076 38.460 -0.436 0.000 1.314 102 Y HN -0.024 nan 8.280 nan 0.000 0.509 103 G N 1.327 110.040 108.800 -0.146 0.000 2.388 103 G HA2 0.582 4.542 3.960 0.000 0.000 0.330 103 G HA3 0.582 4.542 3.960 0.000 0.000 0.330 103 G C -1.150 173.691 174.900 -0.099 0.000 1.142 103 G CA -1.069 43.928 45.100 -0.172 0.000 0.908 103 G HN 0.710 nan 8.290 nan 0.000 0.473 104 I N 0.947 121.471 120.570 -0.077 0.000 2.440 104 I HA 0.172 4.342 4.170 0.000 0.000 0.294 104 I C 0.014 176.034 176.117 -0.160 0.000 0.995 104 I CA -0.661 60.607 61.300 -0.053 0.000 1.306 104 I CB 1.883 39.895 38.000 0.020 0.000 1.407 104 I HN 0.444 nan 8.210 nan 0.000 0.501 105 N N 4.034 122.592 118.700 -0.236 0.000 2.801 105 N HA 0.325 5.065 4.740 0.000 0.000 0.235 105 N C 0.887 176.212 175.510 -0.309 0.000 1.069 105 N CA -0.114 52.769 53.050 -0.278 0.000 0.946 105 N CB 1.052 39.352 38.487 -0.312 0.000 1.212 105 N HN 0.759 nan 8.380 nan 0.000 0.509 106 A N 2.285 124.865 122.820 -0.401 0.000 2.194 106 A HA -0.064 4.256 4.320 0.000 0.000 0.220 106 A C 0.551 177.898 177.584 -0.395 0.000 1.162 106 A CA 0.560 52.275 52.037 -0.537 0.000 0.674 106 A CB -0.444 17.989 19.000 -0.945 0.000 0.789 106 A HN 0.409 nan 8.150 nan 0.000 0.470 107 V N 0.938 120.693 119.914 -0.265 0.000 2.521 107 V HA 0.161 4.281 4.120 0.000 0.000 0.286 107 V C 1.197 177.217 176.094 -0.123 0.000 1.034 107 V CA -0.805 61.396 62.300 -0.166 0.000 1.045 107 V CB -0.684 31.087 31.823 -0.088 0.000 0.974 107 V HN 0.578 nan 8.190 nan 0.000 0.480 108 c N 3.902 122.450 118.600 -0.087 0.000 2.705 108 c HA 0.355 4.925 4.570 0.000 0.000 0.365 108 c C 1.589 175.729 174.090 0.083 0.000 1.353 108 c CA 0.601 56.941 56.329 0.018 0.000 2.339 108 c CB 0.722 43.288 42.510 0.093 0.000 2.576 108 c HN 1.001 nan 8.230 nan 0.000 0.716 109 T N -0.709 113.941 114.554 0.161 0.000 3.145 109 T HA 0.186 4.536 4.350 0.000 0.000 0.281 109 T C 0.863 175.608 174.700 0.076 0.000 1.003 109 T CA 0.270 62.400 62.100 0.050 0.000 0.901 109 T CB -0.742 68.111 68.868 -0.026 0.000 1.112 109 T HN 0.894 nan 8.240 nan 0.000 0.535 110 H N 0.029 119.119 119.070 0.033 0.000 3.372 110 H HA 0.341 4.897 4.556 0.000 0.000 0.263 110 H C 1.599 176.959 175.328 0.053 0.000 1.418 110 H CA 0.019 56.089 56.048 0.037 0.000 1.956 110 H CB -0.051 29.758 29.762 0.079 0.000 1.572 110 H HN 0.140 nan 8.280 nan 0.000 0.571 111 L N -0.451 120.811 121.223 0.064 0.000 1.973 111 L HA -0.004 4.336 4.340 0.000 0.000 0.208 111 L C 0.987 177.869 176.870 0.020 0.000 1.073 111 L CA 1.485 56.320 54.840 -0.008 0.000 0.746 111 L CB -0.315 41.767 42.059 0.039 0.000 0.891 111 L HN 0.924 nan 8.230 nan 0.000 0.433 112 G N -0.569 108.258 108.800 0.044 0.000 2.565 112 G HA2 -0.111 3.849 3.960 0.000 0.000 0.156 112 G HA3 -0.111 3.849 3.960 0.000 0.000 0.156 112 G C -0.379 174.511 174.900 -0.016 0.000 1.074 112 G CA -0.435 44.669 45.100 0.007 0.000 0.804 112 G HN 0.305 nan 8.290 nan 0.000 0.496 113 c N 0.299 118.890 118.600 -0.016 0.000 2.341 113 c HA 0.755 5.325 4.570 0.000 0.000 0.338 113 c C 1.197 175.248 174.090 -0.064 0.000 1.257 113 c CA -1.322 54.985 56.329 -0.037 0.000 1.883 113 c CB 0.783 43.272 42.510 -0.034 0.000 2.334 113 c HN 0.670 nan 8.230 nan 0.000 0.524 114 V N 3.755 123.615 119.914 -0.090 0.000 2.644 114 V HA 0.005 4.125 4.120 0.000 0.000 0.303 114 V C 0.617 176.657 176.094 -0.090 0.000 1.058 114 V CA 0.734 62.952 62.300 -0.136 0.000 1.228 114 V CB -0.196 31.542 31.823 -0.142 0.000 0.861 114 V HN 0.765 nan 8.190 nan 0.000 0.484 115 V N 8.427 128.268 119.914 -0.122 0.000 2.612 115 V HA 0.515 4.635 4.120 0.000 0.000 0.301 115 V C -1.994 174.216 176.094 0.194 0.000 1.046 115 V CA -1.400 60.891 62.300 -0.016 0.000 0.946 115 V CB 2.243 33.973 31.823 -0.155 0.000 1.003 115 V HN 0.859 nan 8.190 nan 0.000 0.459 116 P HA 0.205 nan 4.420 nan 0.000 0.296 116 P C -1.002 176.680 177.300 0.637 0.000 1.310 116 P CA -0.859 62.537 63.100 0.493 0.000 0.900 116 P CB 1.071 32.933 31.700 0.269 0.000 1.111 117 W N 3.298 124.720 121.300 0.203 0.000 2.238 117 W HA 0.203 4.863 4.660 0.000 0.000 0.321 117 W C -0.527 175.945 176.519 -0.079 0.000 1.293 117 W CA -0.162 57.120 57.345 -0.105 0.000 1.204 117 W CB 0.658 29.933 29.460 -0.308 0.000 1.167 117 W HN 0.376 nan 8.180 nan 0.000 0.553 118 N N 4.245 122.548 118.700 -0.661 0.000 2.776 118 N HA 0.301 5.041 4.740 0.000 0.000 0.245 118 N C 0.685 175.563 175.510 -1.053 0.000 1.121 118 N CA 0.200 52.856 53.050 -0.656 0.000 0.852 118 N CB 1.127 39.386 38.487 -0.380 0.000 1.142 118 N HN 0.444 nan 8.380 nan 0.000 0.514 119 A N 2.751 125.032 122.820 -0.899 0.000 1.948 119 A HA -0.107 4.213 4.320 0.000 0.000 0.220 119 A C 1.759 179.068 177.584 -0.460 0.000 1.177 119 A CA 1.734 53.342 52.037 -0.716 0.000 0.636 119 A CB -0.661 18.155 19.000 -0.306 0.000 0.815 119 A HN 0.644 nan 8.150 nan 0.000 0.449 120 A N -1.578 121.036 122.820 -0.342 0.000 2.324 120 A HA 0.381 4.701 4.320 0.000 0.000 0.240 120 A C 0.985 178.429 177.584 -0.232 0.000 1.347 120 A CA 1.022 52.922 52.037 -0.228 0.000 1.036 120 A CB -0.494 18.411 19.000 -0.158 0.000 0.917 120 A HN 0.624 nan 8.150 nan 0.000 0.519 121 E N -1.166 118.839 120.200 -0.324 0.000 2.439 121 E HA 0.014 4.364 4.350 0.000 0.000 0.185 121 E C -0.428 176.010 176.600 -0.271 0.000 0.959 121 E CA -0.153 56.095 56.400 -0.254 0.000 1.481 121 E CB 0.238 29.804 29.700 -0.224 0.000 2.277 121 E HN 0.372 nan 8.360 nan 0.000 0.950 122 N N 2.018 120.439 118.700 -0.464 0.000 2.705 122 N HA -0.183 4.557 4.740 0.000 0.000 0.255 122 N C -1.333 174.081 175.510 -0.159 0.000 1.008 122 N CA 1.452 54.308 53.050 -0.323 0.000 0.742 122 N CB -0.699 37.777 38.487 -0.017 0.000 0.906 122 N HN 0.277 nan 8.380 nan 0.000 0.541 123 K N -0.402 119.765 120.400 -0.387 0.000 2.556 123 K HA 0.427 4.747 4.320 0.000 0.000 0.274 123 K C -0.637 175.897 176.600 -0.110 0.000 0.966 123 K CA -0.572 55.675 56.287 -0.066 0.000 0.865 123 K CB 1.258 33.759 32.500 0.003 0.000 1.444 123 K HN -0.091 nan 8.250 nan 0.000 0.433 124 F N 1.250 121.410 119.950 0.349 0.000 2.397 124 F HA 0.418 4.945 4.527 0.000 0.000 0.331 124 F C 0.438 176.365 175.800 0.213 0.000 1.090 124 F CA -0.627 57.549 58.000 0.294 0.000 1.065 124 F CB 1.328 40.456 39.000 0.214 0.000 1.184 124 F HN 0.141 nan 8.300 nan 0.000 0.499 125 K N 0.795 121.400 120.400 0.340 0.000 2.221 125 K HA 0.531 4.851 4.320 0.000 0.000 0.243 125 K C -1.400 175.340 176.600 0.232 0.000 0.968 125 K CA -0.548 55.890 56.287 0.251 0.000 0.846 125 K CB 1.813 34.402 32.500 0.148 0.000 1.141 125 K HN 0.669 nan 8.250 nan 0.000 0.434 126 c N 3.508 122.240 118.600 0.219 0.000 2.303 126 c HA 0.559 5.129 4.570 0.000 0.000 0.326 126 c C -1.686 172.470 174.090 0.111 0.000 1.285 126 c CA -2.045 54.375 56.329 0.152 0.000 1.675 126 c CB 0.396 43.021 42.510 0.192 0.000 2.289 126 c HN 0.681 nan 8.230 nan 0.000 0.512 127 P HA 0.083 nan 4.420 nan 0.000 0.215 127 P C 1.643 178.943 177.300 -0.000 0.000 1.157 127 P CA 1.062 64.185 63.100 0.039 0.000 0.869 127 P CB -0.042 31.674 31.700 0.026 0.000 0.781 128 c N -1.232 117.327 118.600 -0.068 0.000 2.391 128 c HA -0.184 4.386 4.570 0.000 0.000 0.276 128 c C 2.016 175.922 174.090 -0.306 0.000 1.191 128 c CA 1.754 57.938 56.329 -0.240 0.000 1.808 128 c CB -2.136 40.148 42.510 -0.378 0.000 2.095 128 c HN 0.422 nan 8.230 nan 0.000 0.478 129 H N -3.586 115.518 119.070 0.057 0.000 3.935 129 H HA 0.287 4.843 4.556 0.000 0.000 0.264 129 H C 1.221 176.545 175.328 -0.007 0.000 1.148 129 H CA 0.400 56.464 56.048 0.026 0.000 1.177 129 H CB 0.436 30.210 29.762 0.020 0.000 1.511 129 H HN 0.355 nan 8.280 nan 0.000 0.745 130 G N 2.108 110.986 108.800 0.129 0.000 2.520 130 G HA2 -0.242 3.718 3.960 0.000 0.000 0.264 130 G HA3 -0.242 3.718 3.960 0.000 0.000 0.264 130 G C -0.227 174.710 174.900 0.063 0.000 1.140 130 G CA 0.245 45.397 45.100 0.086 0.000 1.012 130 G HN 0.346 nan 8.290 nan 0.000 0.511 131 S N -0.605 115.164 115.700 0.114 0.000 2.722 131 S HA 0.882 5.352 4.470 0.000 0.000 0.292 131 S C -0.060 174.692 174.600 0.253 0.000 1.135 131 S CA -0.816 57.452 58.200 0.113 0.000 1.003 131 S CB 2.305 65.575 63.200 0.116 0.000 1.067 131 S HN 0.613 nan 8.310 nan 0.000 0.546 132 Q N -0.510 119.410 119.800 0.199 0.000 2.416 132 Q HA 0.564 4.904 4.340 0.000 0.000 0.281 132 Q C -1.524 174.784 176.000 0.515 0.000 1.067 132 Q CA -0.675 55.357 55.803 0.382 0.000 0.809 132 Q CB 1.759 30.603 28.738 0.177 0.000 1.418 132 Q HN 0.750 nan 8.270 nan 0.000 0.411 133 Y N -0.814 119.667 120.300 0.301 0.000 3.253 133 Y HA 0.505 5.055 4.550 0.000 0.000 0.267 133 Y C -0.114 175.986 175.900 0.334 0.000 2.071 133 Y CA -0.723 57.582 58.100 0.343 0.000 0.845 133 Y CB 0.015 38.691 38.460 0.359 0.000 1.446 133 Y HN 0.521 nan 8.280 nan 0.000 0.587 134 D N -1.035 119.722 120.400 0.595 0.000 2.831 134 D HA 0.265 4.906 4.640 0.000 0.000 0.240 134 D C 0.608 177.060 176.300 0.253 0.000 1.183 134 D CA -0.329 53.879 54.000 0.347 0.000 1.079 134 D CB 0.545 41.523 40.800 0.297 0.000 1.262 134 D HN 0.343 nan 8.370 nan 0.000 0.634 135 E N -0.983 119.339 120.200 0.203 0.000 2.299 135 E HA 0.015 4.365 4.350 0.000 0.000 0.193 135 E C 0.938 177.645 176.600 0.179 0.000 0.998 135 E CA 0.904 57.374 56.400 0.118 0.000 0.851 135 E CB 0.223 30.002 29.700 0.132 0.000 0.795 135 E HN 0.407 nan 8.360 nan 0.000 0.492 136 T N -3.819 110.906 114.554 0.284 0.000 3.084 136 T HA 0.538 4.888 4.350 0.000 0.000 0.270 136 T C 1.004 175.873 174.700 0.282 0.000 1.008 136 T CA 0.040 62.307 62.100 0.279 0.000 0.900 136 T CB 0.664 69.605 68.868 0.120 0.000 1.084 136 T HN 0.216 nan 8.240 nan 0.000 0.538 137 G N 2.350 111.388 108.800 0.397 0.000 2.496 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.243 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.243 137 G C -0.297 174.834 174.900 0.385 0.000 1.176 137 G CA -0.081 45.202 45.100 0.305 0.000 0.940 137 G HN 0.940 nan 8.290 nan 0.000 0.573 138 K N -0.789 119.802 120.400 0.318 0.000 6.088 138 K HA -0.056 4.264 4.320 0.000 0.000 0.624 138 K C 1.182 177.905 176.600 0.205 0.000 1.685 138 K CA 0.527 56.958 56.287 0.240 0.000 1.516 138 K CB -1.076 31.535 32.500 0.184 0.000 1.815 138 K HN 1.642 nan 8.250 nan 0.000 0.319 139 V N 3.994 123.917 119.914 0.013 0.000 4.214 139 V HA -0.074 4.046 4.120 0.000 0.000 0.282 139 V C 1.821 177.845 176.094 -0.117 0.000 0.904 139 V CA 1.300 63.404 62.300 -0.326 0.000 0.930 139 V CB -0.405 31.184 31.823 -0.390 0.000 1.172 139 V HN 1.056 nan 8.190 nan 0.000 0.432 140 I N -2.895 117.578 120.570 -0.161 0.000 2.665 140 I HA 0.059 4.229 4.170 0.000 0.000 0.355 140 I C -0.043 176.036 176.117 -0.064 0.000 0.657 140 I CA 0.601 61.864 61.300 -0.062 0.000 0.766 140 I CB -0.362 37.644 38.000 0.010 0.000 3.879 140 I HN 0.687 nan 8.210 nan 0.000 1.005 141 R N 0.087 120.519 120.500 -0.113 0.000 2.756 141 R HA 0.611 4.951 4.340 0.000 0.000 0.273 141 R C -0.614 175.615 176.300 -0.120 0.000 1.030 141 R CA -0.356 55.694 56.100 -0.083 0.000 0.887 141 R CB 1.429 31.712 30.300 -0.029 0.000 1.274 141 R HN 0.649 nan 8.270 nan 0.000 0.461 142 G N 1.482 110.230 108.800 -0.086 0.000 2.870 142 G HA2 -0.160 3.800 3.960 0.000 0.000 0.685 142 G HA3 -0.160 3.800 3.960 0.000 0.000 0.685 142 G C -1.562 173.245 174.900 -0.155 0.000 1.556 142 G CA -0.327 44.716 45.100 -0.096 0.000 1.042 142 G HN 0.428 nan 8.290 nan 0.000 0.592 143 P HA -0.099 nan 4.420 nan 0.000 0.221 143 P C 1.001 178.171 177.300 -0.216 0.000 1.140 143 P CA 1.988 64.876 63.100 -0.354 0.000 0.797 143 P CB -0.148 30.998 31.700 -0.923 0.000 0.756 144 A N 1.384 124.117 122.820 -0.145 0.000 2.347 144 A HA 0.396 4.716 4.320 0.000 0.000 0.287 144 A C -1.795 175.720 177.584 -0.115 0.000 1.199 144 A CA -1.233 50.785 52.037 -0.032 0.000 0.851 144 A CB 0.099 19.128 19.000 0.048 0.000 1.118 144 A HN 0.019 nan 8.150 nan 0.000 0.525 145 P HA 0.441 nan 4.420 nan 0.000 0.241 145 P C -0.949 176.246 177.300 -0.174 0.000 1.783 145 P CA -0.054 62.975 63.100 -0.118 0.000 1.052 145 P CB -0.072 31.582 31.700 -0.077 0.000 1.594 146 L N -1.039 120.054 121.223 -0.218 0.000 3.055 146 L HA 0.159 4.499 4.340 0.000 0.000 0.261 146 L C -0.095 176.675 176.870 -0.167 0.000 0.939 146 L CA -0.122 54.534 54.840 -0.308 0.000 1.091 146 L CB 1.378 43.041 42.059 -0.660 0.000 1.690 146 L HN -0.253 nan 8.230 nan 0.000 0.520 147 S N 2.611 118.316 115.700 0.008 0.000 2.605 147 S HA 0.050 4.520 4.470 0.000 0.000 0.309 147 S C 0.564 175.362 174.600 0.330 0.000 1.257 147 S CA 0.173 58.515 58.200 0.238 0.000 1.033 147 S CB 0.028 63.442 63.200 0.356 0.000 0.742 147 S HN 0.495 nan 8.310 nan 0.000 0.487 148 L N 2.053 123.515 121.223 0.398 0.000 2.483 148 L HA 0.155 4.495 4.340 0.000 0.000 0.277 148 L C 0.969 177.888 176.870 0.083 0.000 1.248 148 L CA -0.343 54.577 54.840 0.133 0.000 0.825 148 L CB 0.014 41.991 42.059 -0.137 0.000 1.096 148 L HN 0.794 nan 8.230 nan 0.000 0.512 149 A N 3.043 125.782 122.820 -0.135 0.000 2.351 149 A HA 0.637 4.957 4.320 0.000 0.000 0.257 149 A C -0.529 176.718 177.584 -0.562 0.000 1.087 149 A CA -0.329 51.323 52.037 -0.642 0.000 0.798 149 A CB 0.329 18.860 19.000 -0.781 0.000 1.033 149 A HN 0.579 nan 8.150 nan 0.000 0.488 150 L N 0.119 120.891 121.223 -0.751 0.000 2.354 150 L HA 0.775 5.116 4.340 0.000 0.000 0.264 150 L C -0.652 175.949 176.870 -0.449 0.000 1.008 150 L CA -0.759 53.819 54.840 -0.436 0.000 0.819 150 L CB 1.871 43.678 42.059 -0.419 0.000 1.339 150 L HN 1.042 nan 8.230 nan 0.000 0.420 151 C N -1.659 117.319 119.300 -0.536 0.000 3.279 151 C HA 0.371 4.831 4.460 0.000 0.000 0.386 151 C C -0.646 174.180 174.990 -0.273 0.000 1.081 151 C CA -0.981 57.799 59.018 -0.397 0.000 1.192 151 C CB 0.718 28.336 27.740 -0.204 0.000 1.552 151 C HN 0.843 nan 8.230 nan 0.000 0.559 152 H N 1.621 120.788 119.070 0.162 0.000 2.707 152 H HA 0.529 5.085 4.556 0.000 0.000 0.359 152 H C 0.468 175.831 175.328 0.058 0.000 1.113 152 H CA 0.453 56.608 56.048 0.178 0.000 1.422 152 H CB 1.031 30.962 29.762 0.282 0.000 1.443 152 H HN 1.123 nan 8.280 nan 0.000 0.591 153 A N 3.440 126.346 122.820 0.144 0.000 3.248 153 A HA 0.266 4.586 4.320 0.000 0.000 0.315 153 A C 0.911 178.511 177.584 0.026 0.000 0.974 153 A CA -0.721 51.334 52.037 0.030 0.000 0.939 153 A CB -0.369 18.593 19.000 -0.063 0.000 1.061 153 A HN 0.705 nan 8.150 nan 0.000 0.481 154 T N -0.259 114.331 114.554 0.061 0.000 4.600 154 T HA 0.182 4.532 4.350 0.000 0.000 0.459 154 T C 0.652 175.348 174.700 -0.007 0.000 1.031 154 T CA 1.072 63.188 62.100 0.026 0.000 1.058 154 T CB -0.077 68.807 68.868 0.026 0.000 1.340 154 T HN 0.939 nan 8.240 nan 0.000 0.459 155 V N -0.207 119.700 119.914 -0.011 0.000 3.317 155 V HA 0.309 4.429 4.120 0.000 0.000 0.363 155 V C -0.626 175.456 176.094 -0.019 0.000 1.205 155 V CA -0.949 61.335 62.300 -0.026 0.000 1.598 155 V CB 0.090 31.896 31.823 -0.029 0.000 0.958 155 V HN 0.525 nan 8.190 nan 0.000 0.534 156 Q N 0.855 120.645 119.800 -0.017 0.000 2.443 156 Q HA 0.299 4.639 4.340 0.000 0.000 0.232 156 Q C 1.059 177.052 176.000 -0.013 0.000 1.026 156 Q CA 0.550 56.346 55.803 -0.011 0.000 0.924 156 Q CB 0.416 29.150 28.738 -0.007 0.000 1.256 156 Q HN 0.595 nan 8.270 nan 0.000 0.519 157 D N 0.561 120.956 120.400 -0.008 0.000 2.984 157 D HA -0.295 4.345 4.640 0.000 0.000 0.580 157 D C 0.538 176.834 176.300 -0.007 0.000 0.596 157 D CA 2.293 56.290 54.000 -0.006 0.000 1.350 157 D CB -0.107 40.691 40.800 -0.004 0.000 0.339 157 D HN 0.770 nan 8.370 nan 0.000 0.199 158 D N 0.011 120.408 120.400 -0.005 0.000 2.263 158 D HA -0.034 4.606 4.640 0.000 0.000 0.208 158 D C 0.577 176.871 176.300 -0.009 0.000 0.971 158 D CA 0.900 54.898 54.000 -0.003 0.000 0.867 158 D CB -0.088 40.713 40.800 0.001 0.000 0.929 158 D HN 0.230 nan 8.370 nan 0.000 0.492 159 N N -0.017 118.670 118.700 -0.022 0.000 3.100 159 N HA 0.410 5.150 4.740 0.000 0.000 0.344 159 N C -0.148 175.322 175.510 -0.067 0.000 1.413 159 N CA -0.715 52.309 53.050 -0.045 0.000 0.752 159 N CB 1.201 39.662 38.487 -0.043 0.000 1.519 159 N HN -0.099 nan 8.380 nan 0.000 0.620 160 I N 0.468 120.975 120.570 -0.104 0.000 2.797 160 I HA 0.342 4.512 4.170 0.000 0.000 0.310 160 I C -0.068 176.006 176.117 -0.072 0.000 0.990 160 I CA -0.843 60.389 61.300 -0.114 0.000 1.228 160 I CB 1.511 39.399 38.000 -0.186 0.000 1.406 160 I HN -0.006 nan 8.210 nan 0.000 0.534 161 V N 5.808 125.693 119.914 -0.048 0.000 2.623 161 V HA 0.374 4.494 4.120 0.000 0.000 0.304 161 V C -0.660 175.434 176.094 -0.000 0.000 1.054 161 V CA -0.494 61.793 62.300 -0.022 0.000 0.882 161 V CB 2.006 33.827 31.823 -0.004 0.000 1.002 161 V HN 0.443 nan 8.190 nan 0.000 0.424 162 L N 6.796 128.013 121.223 -0.010 0.000 2.287 162 L HA 0.515 4.856 4.340 0.000 0.000 0.280 162 L C 0.212 177.096 176.870 0.024 0.000 1.055 162 L CA -0.110 54.727 54.840 -0.004 0.000 0.863 162 L CB 1.503 43.534 42.059 -0.046 0.000 1.245 162 L HN 0.830 nan 8.230 nan 0.000 0.432 163 T N 1.232 115.835 114.554 0.082 0.000 2.856 163 T HA 0.577 4.928 4.350 0.000 0.000 0.283 163 T C -2.406 172.346 174.700 0.087 0.000 1.008 163 T CA -2.121 60.040 62.100 0.102 0.000 0.997 163 T CB 1.915 70.877 68.868 0.157 0.000 0.992 163 T HN 0.154 nan 8.240 nan 0.000 0.454 164 P HA -0.027 nan 4.420 nan 0.000 0.273 164 P C -1.003 176.381 177.300 0.139 0.000 1.248 164 P CA -0.108 63.048 63.100 0.095 0.000 0.817 164 P CB 0.439 32.205 31.700 0.109 0.000 0.995 165 W N 0.093 121.402 121.300 0.017 0.000 2.443 165 W HA 0.256 4.916 4.660 0.000 0.000 0.303 165 W C 0.900 177.439 176.519 0.033 0.000 0.991 165 W CA 0.001 57.339 57.345 -0.012 0.000 1.522 165 W CB 0.169 29.721 29.460 0.153 0.000 1.315 165 W HN 0.225 nan 8.180 nan 0.000 0.419 166 T N 0.506 115.057 114.554 -0.006 0.000 2.701 166 T HA -0.143 4.207 4.350 0.000 0.000 0.263 166 T C 0.763 175.321 174.700 -0.236 0.000 1.040 166 T CA 0.854 62.891 62.100 -0.106 0.000 1.147 166 T CB -0.301 68.528 68.868 -0.065 0.000 0.865 166 T HN 0.323 nan 8.240 nan 0.000 0.426 167 E N 3.977 123.966 120.200 -0.352 0.000 2.653 167 E HA -0.031 4.319 4.350 0.000 0.000 0.264 167 E C 0.117 176.489 176.600 -0.380 0.000 0.949 167 E CA 0.129 56.301 56.400 -0.381 0.000 0.953 167 E CB -0.267 29.183 29.700 -0.416 0.000 0.925 167 E HN 0.467 nan 8.360 nan 0.000 0.475 168 T N 0.517 114.920 114.554 -0.252 0.000 2.734 168 T HA -0.016 4.334 4.350 0.000 0.000 0.314 168 T C 0.080 174.668 174.700 -0.186 0.000 1.057 168 T CA -0.455 61.505 62.100 -0.233 0.000 1.047 168 T CB 0.227 68.964 68.868 -0.219 0.000 0.991 168 T HN 0.408 nan 8.240 nan 0.000 0.540 169 D N 0.598 120.933 120.400 -0.107 0.000 2.498 169 D HA 0.196 4.836 4.640 0.000 0.000 0.229 169 D C -0.549 175.851 176.300 0.167 0.000 1.188 169 D CA -0.083 53.996 54.000 0.131 0.000 1.028 169 D CB -0.817 40.036 40.800 0.090 0.000 1.087 169 D HN 0.414 nan 8.370 nan 0.000 0.510 170 F N 2.615 122.737 119.950 0.287 0.000 2.509 170 F HA 0.025 4.552 4.527 0.000 0.000 0.335 170 F C 1.729 177.628 175.800 0.165 0.000 1.264 170 F CA 0.400 58.526 58.000 0.210 0.000 1.151 170 F CB -0.009 39.129 39.000 0.230 0.000 1.614 170 F HN 0.314 nan 8.300 nan 0.000 0.675 171 R N -1.418 119.188 120.500 0.176 0.000 1.790 171 R HA -0.059 4.281 4.340 0.000 0.000 0.040 171 R C 0.998 177.354 176.300 0.093 0.000 0.744 171 R CA 0.968 57.148 56.100 0.134 0.000 2.779 171 R CB -0.655 29.728 30.300 0.139 0.000 0.851 171 R HN 0.287 nan 8.270 nan 0.000 0.551 172 T N -1.613 112.981 114.554 0.067 0.000 3.056 172 T HA 0.454 4.804 4.350 0.000 0.000 0.243 172 T C 1.112 175.805 174.700 -0.013 0.000 0.995 172 T CA 1.052 63.177 62.100 0.040 0.000 1.091 172 T CB 0.890 69.794 68.868 0.059 0.000 0.990 172 T HN 0.460 nan 8.240 nan 0.000 0.464 173 G N 1.146 109.905 108.800 -0.068 0.000 3.102 173 G HA2 -0.147 3.813 3.960 0.000 0.000 0.200 173 G HA3 -0.147 3.813 3.960 0.000 0.000 0.200 173 G C 0.080 174.908 174.900 -0.121 0.000 1.685 173 G CA -0.113 44.923 45.100 -0.107 0.000 1.299 173 G HN 0.468 nan 8.290 nan 0.000 0.576 174 E N 0.684 120.837 120.200 -0.078 0.000 2.504 174 E HA 0.579 4.929 4.350 0.000 0.000 0.253 174 E C 0.233 176.776 176.600 -0.095 0.000 1.151 174 E CA -0.823 55.528 56.400 -0.081 0.000 0.972 174 E CB 0.742 30.412 29.700 -0.050 0.000 1.247 174 E HN 0.294 nan 8.360 nan 0.000 0.519 175 K N 1.843 122.182 120.400 -0.102 0.000 2.579 175 K HA -0.075 4.245 4.320 0.000 0.000 0.277 175 K C -2.167 174.322 176.600 -0.185 0.000 0.985 175 K CA -0.523 55.678 56.287 -0.145 0.000 1.088 175 K CB 0.102 32.541 32.500 -0.102 0.000 0.836 175 K HN 0.203 nan 8.250 nan 0.000 0.487 176 P HA -0.090 nan 4.420 nan 0.000 0.272 176 P C 0.434 177.489 177.300 -0.408 0.000 1.223 176 P CA -0.096 62.579 63.100 -0.709 0.000 0.784 176 P CB 0.310 30.981 31.700 -1.714 0.000 0.923 177 W N 2.119 123.317 121.300 -0.170 0.000 2.595 177 W HA -0.056 4.605 4.660 0.000 0.000 0.257 177 W C 1.553 178.173 176.519 0.168 0.000 1.267 177 W CA 0.183 57.566 57.345 0.062 0.000 1.300 177 W CB -1.875 27.700 29.460 0.191 0.000 1.120 177 W HN 0.532 nan 8.180 nan 0.000 0.618 178 W N 1.919 122.761 121.300 -0.764 0.000 2.444 178 W HA 0.325 4.985 4.660 0.000 0.000 0.308 178 W C 1.228 177.589 176.519 -0.264 0.000 1.183 178 W CA 1.052 58.003 57.345 -0.656 0.000 1.340 178 W CB -1.569 27.340 29.460 -0.918 0.000 1.138 178 W HN -0.194 nan 8.180 nan 0.000 0.510 179 V N 0.000 119.662 119.914 -0.419 0.000 2.409 179 V HA 0.000 4.120 4.120 0.000 0.000 0.244 179 V CA 0.000 62.141 62.300 -0.265 0.000 1.235 179 V CB 0.000 31.723 31.823 -0.166 0.000 1.184 179 V HN 0.000 nan 8.190 nan 0.000 0.556