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 1vgg_1_E DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.590 176.600 -0.016 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 3 L N 2.931 124.145 121.223 -0.016 0.000 2.334 3 L HA 0.656 5.006 4.340 0.016 0.000 0.275 3 L C -0.088 176.769 176.870 -0.022 0.000 1.036 3 L CA -0.744 54.083 54.840 -0.021 0.000 0.807 3 L CB 1.446 43.494 42.059 -0.019 0.000 1.231 3 L HN 0.459 nan 8.230 nan 0.000 0.438 4 K N 2.240 122.624 120.400 -0.028 0.000 2.482 4 K HA 0.620 4.950 4.320 0.016 0.000 0.257 4 K C -1.731 174.850 176.600 -0.033 0.000 0.969 4 K CA -0.965 55.306 56.287 -0.027 0.000 0.842 4 K CB 2.920 35.404 32.500 -0.027 0.000 1.359 4 K HN 0.178 nan 8.250 nan 0.000 0.441 5 L N 2.912 124.118 121.223 -0.029 0.000 2.342 5 L HA 0.499 4.849 4.340 0.016 0.000 0.276 5 L C -1.428 175.424 176.870 -0.031 0.000 0.997 5 L CA -0.322 54.499 54.840 -0.033 0.000 0.838 5 L CB 1.050 43.095 42.059 -0.025 0.000 1.224 5 L HN 0.529 nan 8.230 nan 0.000 0.416 6 I N 7.813 128.359 120.570 -0.040 0.000 2.354 6 I HA 0.391 4.571 4.170 0.016 0.000 0.286 6 I C -2.107 173.989 176.117 -0.034 0.000 1.007 6 I CA -1.737 59.542 61.300 -0.035 0.000 1.167 6 I CB 1.666 39.642 38.000 -0.040 0.000 1.320 6 I HN 0.455 nan 8.210 nan 0.000 0.458 7 P HA 0.192 nan 4.420 nan 0.000 0.275 7 P C -0.664 176.627 177.300 -0.016 0.000 1.228 7 P CA -0.236 62.852 63.100 -0.019 0.000 0.786 7 P CB 1.428 33.124 31.700 -0.007 0.000 0.927 8 I N 2.893 123.454 120.570 -0.016 0.000 2.342 8 I HA 0.169 4.349 4.170 0.016 0.000 0.291 8 I C 0.946 177.065 176.117 0.004 0.000 1.010 8 I CA -0.308 60.987 61.300 -0.008 0.000 1.308 8 I CB 0.425 38.419 38.000 -0.009 0.000 1.400 8 I HN 0.265 nan 8.210 nan 0.000 0.488 9 E N 7.795 128.001 120.200 0.009 0.000 2.146 9 E HA 0.425 4.784 4.350 0.016 0.000 0.282 9 E C -0.354 176.259 176.600 0.021 0.000 0.989 9 E CA -0.400 56.009 56.400 0.015 0.000 0.799 9 E CB 1.545 31.254 29.700 0.014 0.000 1.088 9 E HN 0.563 nan 8.360 nan 0.000 0.397 10 K N 1.331 121.746 120.400 0.026 0.000 2.625 10 K HA 0.539 4.869 4.320 0.016 0.000 0.284 10 K C -3.011 173.610 176.600 0.036 0.000 0.984 10 K CA -1.592 54.714 56.287 0.032 0.000 0.865 10 K CB 0.419 32.940 32.500 0.035 0.000 1.468 10 K HN -0.014 nan 8.250 nan 0.000 0.407 11 P HA -0.018 nan 4.420 nan 0.000 0.268 11 P C -0.840 176.488 177.300 0.047 0.000 1.208 11 P CA -0.215 62.909 63.100 0.039 0.000 0.777 11 P CB 0.540 32.264 31.700 0.039 0.000 0.875 12 E N 2.129 122.358 120.200 0.049 0.000 2.442 12 E HA -0.101 4.258 4.350 0.016 0.000 0.262 12 E C 0.205 176.844 176.600 0.064 0.000 1.004 12 E CA 0.019 56.454 56.400 0.059 0.000 0.928 12 E CB -0.042 29.693 29.700 0.059 0.000 0.937 12 E HN 0.378 nan 8.360 nan 0.000 0.446 13 N N 0.908 119.653 118.700 0.074 0.000 2.909 13 N HA -0.241 4.508 4.740 0.016 0.000 0.242 13 N C -0.511 175.051 175.510 0.086 0.000 0.975 13 N CA 0.666 53.766 53.050 0.084 0.000 0.921 13 N CB -1.218 37.320 38.487 0.084 0.000 1.112 13 N HN 0.368 nan 8.380 nan 0.000 0.581 14 L N 2.248 123.515 121.223 0.073 0.000 2.331 14 L HA 0.270 4.619 4.340 0.016 0.000 0.278 14 L C 0.370 177.287 176.870 0.080 0.000 1.106 14 L CA -0.067 54.817 54.840 0.074 0.000 0.824 14 L CB 0.561 42.657 42.059 0.062 0.000 1.142 14 L HN 0.003 nan 8.230 nan 0.000 0.443 15 N N 3.724 122.479 118.700 0.093 0.000 2.514 15 N HA 0.443 5.193 4.740 0.016 0.000 0.277 15 N C -0.798 174.763 175.510 0.085 0.000 1.126 15 N CA -0.074 53.035 53.050 0.099 0.000 0.978 15 N CB 1.744 40.309 38.487 0.130 0.000 1.106 15 N HN 0.481 nan 8.380 nan 0.000 0.461 16 V N -0.265 119.693 119.914 0.073 0.000 3.130 16 V HA 0.697 4.827 4.120 0.016 0.000 0.310 16 V C -0.510 175.619 176.094 0.059 0.000 1.158 16 V CA -0.912 61.428 62.300 0.067 0.000 1.029 16 V CB 2.177 34.031 31.823 0.051 0.000 1.057 16 V HN 0.437 nan 8.190 nan 0.000 0.436 17 I N 2.938 123.545 120.570 0.061 0.000 2.468 17 I HA 0.490 4.670 4.170 0.016 0.000 0.285 17 I C -1.307 174.797 176.117 -0.021 0.000 1.039 17 I CA -0.466 60.862 61.300 0.047 0.000 1.074 17 I CB 1.869 39.928 38.000 0.098 0.000 1.228 17 I HN 0.576 nan 8.210 nan 0.000 0.436 18 L N 6.559 127.731 121.223 -0.084 0.000 2.313 18 L HA 0.942 5.292 4.340 0.016 0.000 0.283 18 L C -0.014 176.664 176.870 -0.320 0.000 1.013 18 L CA 0.347 55.083 54.840 -0.174 0.000 0.816 18 L CB 1.434 43.480 42.059 -0.021 0.000 1.236 18 L HN 0.666 nan 8.230 nan 0.000 0.419 19 G N 3.010 111.272 108.800 -0.896 0.000 2.827 19 G HA2 0.514 4.484 3.960 0.016 0.000 0.296 19 G HA3 0.514 4.484 3.960 0.016 0.000 0.296 19 G C -1.892 172.662 174.900 -0.577 0.000 1.362 19 G CA -0.494 44.031 45.100 -0.959 0.000 0.809 19 G HN 0.527 nan 8.290 nan 0.000 0.522 20 Q N -0.766 118.910 119.800 -0.206 0.000 2.340 20 Q HA 0.767 5.117 4.340 0.016 0.000 0.268 20 Q C -0.348 175.894 176.000 0.402 0.000 1.031 20 Q CA -0.166 55.745 55.803 0.180 0.000 0.804 20 Q CB 1.738 30.497 28.738 0.035 0.000 1.286 20 Q HN 1.046 nan 8.270 nan 0.000 0.448 21 A N 2.504 125.624 122.820 0.500 0.000 2.548 21 A HA 0.959 5.289 4.320 0.016 0.000 0.282 21 A C -1.556 176.123 177.584 0.157 0.000 1.288 21 A CA -0.280 51.944 52.037 0.311 0.000 0.748 21 A CB 1.266 20.329 19.000 0.105 0.000 1.339 21 A HN 0.971 nan 8.150 nan 0.000 0.475 22 H N -1.518 117.427 119.070 -0.208 0.000 3.037 22 H HA 0.541 5.107 4.556 0.016 0.000 0.336 22 H C -0.738 174.567 175.328 -0.038 0.000 1.323 22 H CA -0.442 55.335 56.048 -0.453 0.000 1.159 22 H CB 0.384 29.977 29.762 -0.282 0.000 1.882 22 H HN 1.733 nan 8.280 nan 0.000 0.535 23 F N 1.664 121.458 119.950 -0.261 0.000 2.145 23 F HA -0.277 4.260 4.527 0.016 0.000 0.512 23 F C 0.240 175.933 175.800 -0.178 0.000 1.281 23 F CA 0.170 58.034 58.000 -0.228 0.000 1.641 23 F CB -0.000 38.690 39.000 -0.517 0.000 2.656 23 F HN 0.670 nan 8.300 nan 0.000 0.720 24 I N 4.746 125.112 120.570 -0.340 0.000 2.423 24 I HA -0.231 3.948 4.170 0.016 0.000 0.254 24 I C 2.211 177.958 176.117 -0.616 0.000 1.151 24 I CA 2.302 63.397 61.300 -0.342 0.000 1.421 24 I CB -0.534 37.328 38.000 -0.230 0.000 1.079 24 I HN 0.548 nan 8.210 nan 0.000 0.431 25 K N -0.502 119.260 120.400 -1.063 0.000 2.519 25 K HA -0.141 4.189 4.320 0.016 0.000 0.196 25 K C 1.795 178.099 176.600 -0.494 0.000 1.041 25 K CA 1.303 57.171 56.287 -0.697 0.000 0.954 25 K CB -0.094 32.011 32.500 -0.658 0.000 0.774 25 K HN 0.352 nan 8.250 nan 0.000 0.480 26 T N 0.187 114.366 114.554 -0.624 0.000 2.699 26 T HA -0.162 4.197 4.350 0.016 0.000 0.268 26 T C 1.708 176.106 174.700 -0.503 0.000 1.036 26 T CA 1.645 63.338 62.100 -0.679 0.000 1.147 26 T CB -0.151 67.959 68.868 -1.264 0.000 0.862 26 T HN 0.017 nan 8.240 nan 0.000 0.446 27 V N 1.350 121.021 119.914 -0.405 0.000 2.237 27 V HA -0.184 3.945 4.120 0.016 0.000 0.245 27 V C 2.493 178.520 176.094 -0.111 0.000 1.046 27 V CA 1.780 63.973 62.300 -0.178 0.000 1.007 27 V CB -0.600 31.184 31.823 -0.064 0.000 0.638 27 V HN 0.532 nan 8.190 nan 0.000 0.445 28 E N -0.131 119.983 120.200 -0.144 0.000 2.072 28 E HA -0.225 4.135 4.350 0.016 0.000 0.191 28 E C 2.010 178.553 176.600 -0.095 0.000 0.985 28 E CA 1.430 57.763 56.400 -0.111 0.000 0.801 28 E CB -0.217 29.400 29.700 -0.137 0.000 0.750 28 E HN 0.591 nan 8.360 nan 0.000 0.452 29 D N 0.765 121.072 120.400 -0.154 0.000 2.117 29 D HA -0.128 4.522 4.640 0.016 0.000 0.197 29 D C 2.023 178.231 176.300 -0.154 0.000 0.987 29 D CA 0.812 54.724 54.000 -0.147 0.000 0.829 29 D CB -0.169 40.525 40.800 -0.178 0.000 0.961 29 D HN 0.119 nan 8.370 nan 0.000 0.460 30 L N -0.411 120.687 121.223 -0.210 0.000 2.093 30 L HA -0.151 4.199 4.340 0.016 0.000 0.208 30 L C 2.362 179.113 176.870 -0.199 0.000 1.085 30 L CA 0.977 55.662 54.840 -0.259 0.000 0.755 30 L CB -0.386 41.454 42.059 -0.365 0.000 0.904 30 L HN 0.186 nan 8.230 nan 0.000 0.435 31 H N 0.241 119.221 119.070 -0.151 0.000 2.321 31 H HA -0.192 4.374 4.556 0.017 0.000 0.300 31 H C 2.191 177.490 175.328 -0.049 0.000 1.087 31 H CA 1.976 58.020 56.048 -0.006 0.000 1.319 31 H CB 0.280 30.114 29.762 0.120 0.000 1.379 31 H HN 0.286 nan 8.280 nan 0.000 0.501 32 E N -0.045 120.248 120.200 0.154 0.000 2.110 32 E HA -0.171 4.189 4.350 0.016 0.000 0.193 32 E C 2.383 178.971 176.600 -0.020 0.000 0.988 32 E CA 0.646 57.093 56.400 0.077 0.000 0.804 32 E CB -0.105 29.600 29.700 0.008 0.000 0.745 32 E HN 0.616 nan 8.360 nan 0.000 0.458 33 A N 1.145 123.906 122.820 -0.097 0.000 1.902 33 A HA -0.158 4.172 4.320 0.016 0.000 0.217 33 A C 2.178 179.647 177.584 -0.192 0.000 1.181 33 A CA 1.042 52.994 52.037 -0.142 0.000 0.623 33 A CB -0.562 18.323 19.000 -0.192 0.000 0.818 33 A HN 0.117 nan 8.150 nan 0.000 0.443 34 L N -0.040 120.997 121.223 -0.311 0.000 2.027 34 L HA -0.144 4.206 4.340 0.016 0.000 0.206 34 L C 2.641 179.374 176.870 -0.229 0.000 1.074 34 L CA 1.516 56.100 54.840 -0.427 0.000 0.745 34 L CB -0.692 40.760 42.059 -1.013 0.000 0.898 34 L HN 0.435 nan 8.230 nan 0.000 0.433 35 V N -4.703 115.151 119.914 -0.100 0.000 2.809 35 V HA -0.142 3.988 4.120 0.016 0.000 0.256 35 V C 2.109 178.210 176.094 0.013 0.000 1.080 35 V CA 1.916 64.227 62.300 0.018 0.000 1.102 35 V CB -0.906 30.995 31.823 0.130 0.000 0.705 35 V HN 0.359 nan 8.190 nan 0.000 0.475 36 T N 0.774 115.327 114.554 -0.001 0.000 2.978 36 T HA 0.226 4.586 4.350 0.016 0.000 0.262 36 T C 2.098 176.817 174.700 0.031 0.000 1.063 36 T CA 1.409 63.519 62.100 0.016 0.000 1.140 36 T CB -0.151 68.723 68.868 0.010 0.000 0.886 36 T HN 0.707 nan 8.240 nan 0.000 0.470 37 A N 0.821 123.653 122.820 0.020 0.000 1.929 37 A HA 0.277 4.607 4.320 0.016 0.000 0.216 37 A C 0.943 178.582 177.584 0.092 0.000 1.176 37 A CA 0.672 52.763 52.037 0.090 0.000 0.628 37 A CB 0.137 19.170 19.000 0.055 0.000 0.816 37 A HN 0.318 nan 8.150 nan 0.000 0.444 38 V N 1.770 121.712 119.914 0.046 0.000 2.569 38 V HA 0.336 4.465 4.120 0.016 0.000 0.301 38 V C -2.723 173.402 176.094 0.052 0.000 1.044 38 V CA -1.794 60.552 62.300 0.076 0.000 0.874 38 V CB 2.131 34.012 31.823 0.096 0.000 1.002 38 V HN 0.278 nan 8.190 nan 0.000 0.424 39 P HA 0.220 nan 4.420 nan 0.000 0.271 39 P C 0.827 178.179 177.300 0.086 0.000 1.220 39 P CA 0.984 64.126 63.100 0.070 0.000 0.768 39 P CB 1.231 32.975 31.700 0.073 0.000 0.848 40 G N 3.262 112.087 108.800 0.042 0.000 2.155 40 G HA2 -0.302 3.668 3.960 0.016 0.000 0.257 40 G HA3 -0.302 3.668 3.960 0.016 0.000 0.257 40 G C 0.239 175.088 174.900 -0.086 0.000 0.983 40 G CA 0.010 45.133 45.100 0.038 0.000 0.676 40 G HN 0.668 nan 8.290 nan 0.000 0.528 41 I N 0.539 120.942 120.570 -0.278 0.000 2.775 41 I HA 0.239 4.419 4.170 0.016 0.000 0.290 41 I C 0.684 176.442 176.117 -0.598 0.000 1.203 41 I CA -0.047 60.722 61.300 -0.885 0.000 1.433 41 I CB 0.229 37.910 38.000 -0.533 0.000 1.354 41 I HN 0.202 nan 8.210 nan 0.000 0.579 42 R N 8.055 128.047 120.500 -0.847 0.000 2.295 42 R HA 0.544 4.893 4.340 0.016 0.000 0.324 42 R C -1.169 175.042 176.300 -0.148 0.000 0.968 42 R CA -0.358 55.558 56.100 -0.307 0.000 0.837 42 R CB 1.129 31.403 30.300 -0.043 0.000 1.133 42 R HN 0.570 nan 8.270 nan 0.000 0.450 43 F N -1.227 118.591 119.950 -0.221 0.000 2.745 43 F HA 0.810 5.346 4.527 0.014 0.000 0.316 43 F C -0.765 174.969 175.800 -0.110 0.000 1.155 43 F CA -1.335 56.573 58.000 -0.155 0.000 0.937 43 F CB 1.268 40.151 39.000 -0.194 0.000 1.361 43 F HN 0.438 nan 8.300 nan 0.000 0.472 44 G N 0.933 109.811 108.800 0.129 0.000 2.591 44 G HA2 0.660 4.629 3.960 0.016 0.000 0.306 44 G HA3 0.660 4.629 3.960 0.016 0.000 0.306 44 G C -2.707 172.360 174.900 0.278 0.000 1.334 44 G CA -0.979 44.161 45.100 0.066 0.000 0.981 44 G HN 1.008 nan 8.290 nan 0.000 0.491 45 L N 1.597 122.975 121.223 0.258 0.000 2.408 45 L HA 0.944 5.293 4.340 0.016 0.000 0.268 45 L C -0.376 176.620 176.870 0.210 0.000 0.986 45 L CA -0.725 54.272 54.840 0.261 0.000 0.820 45 L CB 1.992 44.218 42.059 0.279 0.000 1.303 45 L HN 0.956 nan 8.230 nan 0.000 0.411 46 A N 4.288 127.249 122.820 0.234 0.000 2.414 46 A HA 0.820 5.150 4.320 0.016 0.000 0.306 46 A C -1.819 175.971 177.584 0.345 0.000 1.054 46 A CA -0.429 51.743 52.037 0.226 0.000 0.724 46 A CB 1.137 20.232 19.000 0.158 0.000 1.267 46 A HN 0.821 nan 8.150 nan 0.000 0.418 47 F N 1.714 121.745 119.950 0.135 0.000 2.561 47 F HA 0.587 5.123 4.527 0.015 0.000 0.313 47 F C -0.052 175.829 175.800 0.136 0.000 1.126 47 F CA -0.264 57.833 58.000 0.163 0.000 0.918 47 F CB 2.101 41.168 39.000 0.110 0.000 1.199 47 F HN 0.437 nan 8.300 nan 0.000 0.444 48 S N 5.203 120.602 115.700 -0.502 0.000 2.473 48 S HA 0.109 4.589 4.470 0.016 0.000 0.312 48 S C -0.252 173.932 174.600 -0.694 0.000 1.087 48 S CA -0.480 57.458 58.200 -0.438 0.000 1.077 48 S CB -0.232 62.852 63.200 -0.193 0.000 1.065 48 S HN 0.776 nan 8.310 nan 0.000 0.510 49 E N 3.402 123.292 120.200 -0.518 0.000 2.480 49 E HA 0.145 4.505 4.350 0.016 0.000 0.258 49 E C 0.571 177.060 176.600 -0.185 0.000 0.984 49 E CA -0.078 56.162 56.400 -0.267 0.000 0.930 49 E CB 0.506 30.181 29.700 -0.042 0.000 0.936 49 E HN 0.703 nan 8.360 nan 0.000 0.466 50 A N 3.786 126.490 122.820 -0.194 0.000 2.387 50 A HA 0.167 4.496 4.320 0.016 0.000 0.234 50 A C 0.055 177.551 177.584 -0.148 0.000 1.253 50 A CA 0.394 52.283 52.037 -0.246 0.000 0.894 50 A CB 0.128 18.824 19.000 -0.507 0.000 0.963 50 A HN 0.558 nan 8.150 nan 0.000 0.508 51 S N -3.571 112.092 115.700 -0.061 0.000 2.776 51 S HA 0.742 5.222 4.470 0.016 0.000 0.292 51 S C 0.805 175.414 174.600 0.015 0.000 1.187 51 S CA 0.139 58.329 58.200 -0.016 0.000 0.834 51 S CB 0.546 63.753 63.200 0.013 0.000 1.199 51 S HN 1.893 nan 8.310 nan 0.000 0.514 52 G N 1.786 110.600 108.800 0.024 0.000 2.622 52 G HA2 -0.361 3.609 3.960 0.016 0.000 0.307 52 G HA3 -0.361 3.609 3.960 0.016 0.000 0.307 52 G C 0.531 175.441 174.900 0.017 0.000 1.226 52 G CA 0.784 45.901 45.100 0.030 0.000 0.997 52 G HN 0.930 nan 8.290 nan 0.000 0.551 53 K N 1.106 121.519 120.400 0.021 0.000 2.362 53 K HA 0.086 4.416 4.320 0.016 0.000 0.200 53 K C 1.192 177.792 176.600 0.001 0.000 1.046 53 K CA 0.785 57.079 56.287 0.012 0.000 0.952 53 K CB -0.058 32.452 32.500 0.016 0.000 0.753 53 K HN 0.524 nan 8.250 nan 0.000 0.466 54 R N 0.680 121.177 120.500 -0.005 0.000 3.333 54 R HA -0.167 4.182 4.340 0.016 0.000 0.256 54 R C -0.913 175.369 176.300 -0.029 0.000 1.010 54 R CA 0.252 56.336 56.100 -0.028 0.000 0.680 54 R CB -2.170 28.111 30.300 -0.032 0.000 1.102 54 R HN 0.190 nan 8.270 nan 0.000 0.440 55 L N 0.126 121.339 121.223 -0.017 0.000 2.322 55 L HA 0.422 4.772 4.340 0.016 0.000 0.279 55 L C 0.789 177.648 176.870 -0.017 0.000 1.036 55 L CA -1.130 53.704 54.840 -0.010 0.000 0.807 55 L CB 1.670 43.734 42.059 0.008 0.000 1.226 55 L HN -0.176 nan 8.230 nan 0.000 0.433 56 V N 3.939 123.845 119.914 -0.013 0.000 2.521 56 V HA 0.168 4.298 4.120 0.016 0.000 0.286 56 V C 0.360 176.479 176.094 0.041 0.000 1.034 56 V CA -0.333 61.965 62.300 -0.004 0.000 1.045 56 V CB 0.545 32.373 31.823 0.007 0.000 0.974 56 V HN 0.616 nan 8.190 nan 0.000 0.480 57 R N 5.362 125.917 120.500 0.092 0.000 2.604 57 R HA 0.684 5.033 4.340 0.016 0.000 0.287 57 R C -0.224 176.161 176.300 0.142 0.000 0.970 57 R CA -0.741 55.437 56.100 0.129 0.000 0.946 57 R CB 1.874 32.297 30.300 0.204 0.000 1.127 57 R HN 0.814 nan 8.270 nan 0.000 0.473 58 R N -0.556 120.009 120.500 0.107 0.000 2.774 58 R HA 0.677 5.027 4.340 0.016 0.000 0.272 58 R C -1.290 175.071 176.300 0.101 0.000 1.000 58 R CA -0.686 55.479 56.100 0.109 0.000 0.906 58 R CB 1.882 32.229 30.300 0.079 0.000 1.227 58 R HN 0.570 nan 8.270 nan 0.000 0.468 59 S N -0.665 115.116 115.700 0.135 0.000 2.552 59 S HA 0.831 5.311 4.470 0.016 0.000 0.272 59 S C -1.333 173.360 174.600 0.156 0.000 1.150 59 S CA 0.210 58.519 58.200 0.182 0.000 0.849 59 S CB 1.494 64.865 63.200 0.285 0.000 1.113 59 S HN 1.304 nan 8.310 nan 0.000 0.458 60 G N 0.405 109.234 108.800 0.048 0.000 2.320 60 G HA2 0.404 4.373 3.960 0.016 0.000 0.296 60 G HA3 0.404 4.373 3.960 0.016 0.000 0.296 60 G C -0.097 174.484 174.900 -0.532 0.000 1.306 60 G CA 0.336 45.113 45.100 -0.540 0.000 0.836 60 G HN 1.262 nan 8.290 nan 0.000 0.517 61 T N -2.838 111.193 114.554 -0.871 0.000 3.084 61 T HA 0.407 4.767 4.350 0.016 0.000 0.270 61 T C -0.244 174.270 174.700 -0.309 0.000 1.008 61 T CA 0.628 62.438 62.100 -0.484 0.000 0.900 61 T CB 0.590 69.147 68.868 -0.519 0.000 1.084 61 T HN 0.528 nan 8.240 nan 0.000 0.538 62 D N 0.649 120.871 120.400 -0.295 0.000 2.616 62 D HA 0.194 4.844 4.640 0.016 0.000 0.238 62 D C 0.529 176.761 176.300 -0.114 0.000 1.354 62 D CA -0.279 53.625 54.000 -0.159 0.000 0.970 62 D CB 2.045 42.764 40.800 -0.135 0.000 1.369 62 D HN -0.158 nan 8.370 nan 0.000 0.585 63 E N 2.276 122.432 120.200 -0.073 0.000 2.160 63 E HA -0.151 4.208 4.350 0.016 0.000 0.195 63 E C 1.589 178.173 176.600 -0.028 0.000 0.991 63 E CA 0.944 57.316 56.400 -0.046 0.000 0.810 63 E CB 0.208 29.890 29.700 -0.031 0.000 0.742 63 E HN 0.625 nan 8.360 nan 0.000 0.466 64 A N 0.739 123.546 122.820 -0.022 0.000 1.933 64 A HA -0.129 4.201 4.320 0.016 0.000 0.218 64 A C 2.324 179.908 177.584 0.000 0.000 1.175 64 A CA 0.996 53.030 52.037 -0.005 0.000 0.628 64 A CB -0.521 18.480 19.000 0.002 0.000 0.814 64 A HN 0.208 nan 8.150 nan 0.000 0.444 65 L N -0.747 120.470 121.223 -0.010 0.000 2.131 65 L HA -0.082 4.267 4.340 0.016 0.000 0.206 65 L C 2.420 179.297 176.870 0.012 0.000 1.087 65 L CA 0.621 55.465 54.840 0.006 0.000 0.767 65 L CB -0.590 41.469 42.059 -0.001 0.000 0.917 65 L HN 0.205 nan 8.230 nan 0.000 0.441 66 V N 0.261 120.165 119.914 -0.016 0.000 2.343 66 V HA -0.285 3.845 4.120 0.016 0.000 0.247 66 V C 2.524 178.631 176.094 0.021 0.000 1.051 66 V CA 1.994 64.296 62.300 0.003 0.000 1.036 66 V CB -0.442 31.369 31.823 -0.021 0.000 0.654 66 V HN 0.514 nan 8.190 nan 0.000 0.451 67 E N 0.138 120.345 120.200 0.011 0.000 2.058 67 E HA -0.230 4.130 4.350 0.016 0.000 0.194 67 E C 2.245 178.860 176.600 0.024 0.000 0.997 67 E CA 1.490 57.899 56.400 0.016 0.000 0.801 67 E CB -0.148 29.558 29.700 0.010 0.000 0.746 67 E HN 0.568 nan 8.360 nan 0.000 0.450 68 L N 0.374 121.613 121.223 0.027 0.000 2.046 68 L HA -0.174 4.175 4.340 0.016 0.000 0.208 68 L C 2.703 179.599 176.870 0.043 0.000 1.077 68 L CA 1.117 55.977 54.840 0.033 0.000 0.747 68 L CB -0.473 41.608 42.059 0.036 0.000 0.896 68 L HN 0.237 nan 8.230 nan 0.000 0.432 69 A N -0.424 122.430 122.820 0.057 0.000 1.877 69 A HA -0.141 4.188 4.320 0.016 0.000 0.216 69 A C 2.312 179.938 177.584 0.069 0.000 1.186 69 A CA 1.791 53.874 52.037 0.077 0.000 0.620 69 A CB -0.777 18.288 19.000 0.108 0.000 0.822 69 A HN 0.190 nan 8.150 nan 0.000 0.443 70 V N 0.543 120.492 119.914 0.058 0.000 2.307 70 V HA -0.220 3.910 4.120 0.016 0.000 0.245 70 V C 2.515 178.629 176.094 0.033 0.000 1.045 70 V CA 2.074 64.404 62.300 0.049 0.000 1.024 70 V CB -0.627 31.221 31.823 0.041 0.000 0.651 70 V HN 0.422 nan 8.190 nan 0.000 0.449 71 K N 0.410 120.826 120.400 0.027 0.000 2.063 71 K HA -0.152 4.178 4.320 0.016 0.000 0.208 71 K C 1.946 178.556 176.600 0.016 0.000 1.048 71 K CA 1.347 57.645 56.287 0.018 0.000 0.928 71 K CB -0.827 31.682 32.500 0.016 0.000 0.713 71 K HN 0.453 nan 8.250 nan 0.000 0.442 72 N N 1.058 119.770 118.700 0.021 0.000 2.188 72 N HA -0.086 4.664 4.740 0.016 0.000 0.184 72 N C 1.925 177.442 175.510 0.011 0.000 1.018 72 N CA 0.698 53.757 53.050 0.015 0.000 0.858 72 N CB -0.079 38.420 38.487 0.019 0.000 0.989 72 N HN 0.150 nan 8.380 nan 0.000 0.426 73 L N 0.921 122.158 121.223 0.023 0.000 2.141 73 L HA -0.069 4.281 4.340 0.016 0.000 0.209 73 L C 2.196 179.067 176.870 0.003 0.000 1.094 73 L CA 0.599 55.451 54.840 0.019 0.000 0.763 73 L CB -0.259 41.825 42.059 0.041 0.000 0.908 73 L HN 0.162 nan 8.230 nan 0.000 0.437 74 L N -0.659 120.567 121.223 0.005 0.000 2.141 74 L HA -0.219 4.131 4.340 0.016 0.000 0.209 74 L C 2.063 178.928 176.870 -0.008 0.000 1.094 74 L CA 1.358 56.196 54.840 -0.003 0.000 0.763 74 L CB -0.466 41.593 42.059 0.001 0.000 0.908 74 L HN 0.388 nan 8.230 nan 0.000 0.437 75 N N -0.245 118.451 118.700 -0.007 0.000 2.171 75 N HA -0.126 4.624 4.740 0.016 0.000 0.184 75 N C 1.936 177.434 175.510 -0.020 0.000 1.021 75 N CA 0.746 53.789 53.050 -0.011 0.000 0.854 75 N CB 0.020 38.502 38.487 -0.009 0.000 0.994 75 N HN 0.224 nan 8.380 nan 0.000 0.426 76 L N 0.958 122.167 121.223 -0.023 0.000 2.093 76 L HA -0.022 4.328 4.340 0.016 0.000 0.208 76 L C 0.918 177.766 176.870 -0.036 0.000 1.085 76 L CA 0.280 55.099 54.840 -0.036 0.000 0.755 76 L CB -0.530 41.504 42.059 -0.041 0.000 0.904 76 L HN 0.127 nan 8.230 nan 0.000 0.435 77 A N -0.743 122.059 122.820 -0.029 0.000 2.466 77 A HA -0.233 4.097 4.320 0.016 0.000 0.295 77 A C 0.069 177.630 177.584 -0.037 0.000 1.465 77 A CA 0.546 52.563 52.037 -0.032 0.000 0.744 77 A CB -2.348 16.635 19.000 -0.029 0.000 1.098 77 A HN 0.433 nan 8.150 nan 0.000 0.402 78 C N 0.399 119.677 119.300 -0.037 0.000 2.340 78 C HA 0.649 5.119 4.460 0.016 0.000 0.323 78 C C 1.315 176.289 174.990 -0.026 0.000 1.260 78 C CA -0.543 58.457 59.018 -0.030 0.000 1.464 78 C CB 0.752 28.474 27.740 -0.029 0.000 2.156 78 C HN 1.461 nan 8.230 nan 0.000 0.476 79 G N 1.206 109.981 108.800 -0.042 0.000 2.353 79 G HA2 0.281 4.250 3.960 0.016 0.000 0.239 79 G HA3 0.281 4.250 3.960 0.016 0.000 0.239 79 G C 0.314 175.235 174.900 0.035 0.000 1.295 79 G CA 0.636 45.685 45.100 -0.084 0.000 0.884 79 G HN 1.130 nan 8.290 nan 0.000 0.537 80 H N -1.446 117.568 119.070 -0.092 0.000 3.395 80 H HA -0.212 4.353 4.556 0.016 0.000 0.222 80 H C 0.541 176.003 175.328 0.223 0.000 1.099 80 H CA 0.194 56.266 56.048 0.040 0.000 1.182 80 H CB -1.279 28.617 29.762 0.223 0.000 1.188 80 H HN 0.381 nan 8.280 nan 0.000 0.317 81 V N 1.589 121.639 119.914 0.225 0.000 2.732 81 V HA 0.285 4.415 4.120 0.016 0.000 0.297 81 V C 0.332 176.629 176.094 0.339 0.000 1.060 81 V CA 0.437 62.885 62.300 0.248 0.000 1.038 81 V CB 0.755 32.650 31.823 0.120 0.000 1.003 81 V HN 0.307 nan 8.190 nan 0.000 0.481 82 F N 3.999 124.117 119.950 0.280 0.000 2.588 82 F HA 0.897 5.434 4.527 0.017 0.000 0.314 82 F C -1.261 174.643 175.800 0.174 0.000 1.069 82 F CA -1.626 56.536 58.000 0.270 0.000 0.931 82 F CB 1.688 40.866 39.000 0.296 0.000 1.260 82 F HN 0.365 nan 8.300 nan 0.000 0.465 83 L N 3.965 125.389 121.223 0.335 0.000 2.438 83 L HA 0.675 5.025 4.340 0.016 0.000 0.270 83 L C -1.762 175.267 176.870 0.267 0.000 0.972 83 L CA -0.682 54.268 54.840 0.183 0.000 0.831 83 L CB 1.744 43.866 42.059 0.104 0.000 1.273 83 L HN 0.751 nan 8.230 nan 0.000 0.405 84 I N 5.439 126.152 120.570 0.238 0.000 2.378 84 I HA 0.525 4.704 4.170 0.016 0.000 0.291 84 I C -0.791 175.412 176.117 0.143 0.000 0.992 84 I CA -0.907 60.511 61.300 0.197 0.000 1.154 84 I CB 1.982 40.071 38.000 0.149 0.000 1.315 84 I HN 0.282 nan 8.210 nan 0.000 0.448 85 V N 7.395 127.400 119.914 0.152 0.000 2.409 85 V HA 0.417 4.547 4.120 0.016 0.000 0.291 85 V C -0.009 176.167 176.094 0.137 0.000 1.020 85 V CA -0.553 61.818 62.300 0.120 0.000 0.848 85 V CB 1.613 33.494 31.823 0.097 0.000 0.990 85 V HN 0.479 nan 8.190 nan 0.000 0.430 86 L N 3.959 125.254 121.223 0.120 0.000 2.325 86 L HA 0.674 5.023 4.340 0.016 0.000 0.279 86 L C 1.130 178.086 176.870 0.144 0.000 1.054 86 L CA -0.259 54.662 54.840 0.135 0.000 0.804 86 L CB 1.350 43.483 42.059 0.123 0.000 1.200 86 L HN 0.753 nan 8.230 nan 0.000 0.436 87 G N 1.002 109.923 108.800 0.202 0.000 2.634 87 G HA2 0.101 4.071 3.960 0.016 0.000 0.255 87 G HA3 0.101 4.071 3.960 0.016 0.000 0.255 87 G C -0.309 174.709 174.900 0.196 0.000 1.205 87 G CA -0.430 44.804 45.100 0.224 0.000 0.884 87 G HN 0.716 nan 8.290 nan 0.000 0.549 88 E N -0.553 119.697 120.200 0.083 0.000 2.452 88 E HA 0.309 4.669 4.350 0.016 0.000 0.261 88 E C 1.381 177.835 176.600 -0.242 0.000 0.987 88 E CA 1.009 57.387 56.400 -0.036 0.000 0.926 88 E CB -0.022 29.671 29.700 -0.012 0.000 0.934 88 E HN 1.047 nan 8.360 nan 0.000 0.452 89 G N 3.500 112.058 108.800 -0.404 0.000 2.176 89 G HA2 -0.267 3.702 3.960 0.016 0.000 0.253 89 G HA3 -0.267 3.702 3.960 0.016 0.000 0.253 89 G C -0.267 173.871 174.900 -1.270 0.000 0.979 89 G CA 0.106 44.777 45.100 -0.715 0.000 0.641 89 G HN 0.432 nan 8.290 nan 0.000 0.530 90 F N 0.408 119.940 119.950 -0.696 0.000 2.482 90 F HA 0.773 5.310 4.527 0.016 0.000 0.331 90 F C 0.182 175.593 175.800 -0.649 0.000 1.115 90 F CA -1.407 56.264 58.000 -0.549 0.000 0.955 90 F CB 1.336 40.221 39.000 -0.192 0.000 1.136 90 F HN 0.069 nan 8.300 nan 0.000 0.452 91 Y N 2.296 122.730 120.300 0.224 0.000 2.524 91 Y HA 0.390 4.947 4.550 0.011 0.000 0.344 91 Y C -1.815 174.151 175.900 0.110 0.000 1.012 91 Y CA -2.344 55.839 58.100 0.137 0.000 1.068 91 Y CB 1.151 39.672 38.460 0.102 0.000 1.249 91 Y HN 0.334 nan 8.280 nan 0.000 0.468 92 P HA -0.197 nan 4.420 nan 0.000 0.218 92 P C 1.467 178.845 177.300 0.130 0.000 1.148 92 P CA 1.762 64.944 63.100 0.136 0.000 0.822 92 P CB 0.066 31.828 31.700 0.103 0.000 0.784 93 I N -3.284 117.370 120.570 0.141 0.000 2.567 93 I HA -0.216 3.963 4.170 0.016 0.000 0.257 93 I C 1.323 177.546 176.117 0.177 0.000 1.184 93 I CA 1.743 63.108 61.300 0.107 0.000 1.451 93 I CB -1.058 36.951 38.000 0.014 0.000 1.089 93 I HN -0.071 nan 8.210 nan 0.000 0.441 94 N N 1.191 120.027 118.700 0.227 0.000 2.354 94 N HA -0.055 4.695 4.740 0.016 0.000 0.179 94 N C 1.589 177.257 175.510 0.264 0.000 1.021 94 N CA 1.338 54.541 53.050 0.255 0.000 0.887 94 N CB 0.280 38.929 38.487 0.270 0.000 0.974 94 N HN 0.517 nan 8.380 nan 0.000 0.437 95 V N -3.011 116.973 119.914 0.116 0.000 3.502 95 V HA 0.261 4.390 4.120 0.016 0.000 0.288 95 V C 1.454 177.401 176.094 -0.245 0.000 1.461 95 V CA -0.040 62.179 62.300 -0.135 0.000 1.029 95 V CB -0.446 31.286 31.823 -0.151 0.000 0.843 95 V HN 0.097 nan 8.190 nan 0.000 0.438 96 L N 1.688 122.885 121.223 -0.044 0.000 2.079 96 L HA -0.174 4.176 4.340 0.016 0.000 0.210 96 L C 2.857 179.686 176.870 -0.067 0.000 1.081 96 L CA 2.730 57.550 54.840 -0.033 0.000 0.752 96 L CB -0.726 41.355 42.059 0.037 0.000 0.896 96 L HN 0.749 nan 8.230 nan 0.000 0.433 97 H N -1.330 117.739 119.070 -0.002 0.000 2.353 97 H HA -0.142 4.424 4.556 0.015 0.000 0.298 97 H C 2.106 177.420 175.328 -0.022 0.000 1.103 97 H CA 1.281 57.324 56.048 -0.008 0.000 1.293 97 H CB -0.547 29.213 29.762 -0.003 0.000 1.372 97 H HN 0.259 nan 8.280 nan 0.000 0.501 98 A N 1.125 123.511 122.820 -0.722 0.000 1.968 98 A HA -0.025 4.304 4.320 0.016 0.000 0.217 98 A C 2.567 179.999 177.584 -0.252 0.000 1.169 98 A CA 1.350 53.135 52.037 -0.421 0.000 0.638 98 A CB -0.686 17.999 19.000 -0.525 0.000 0.812 98 A HN 0.333 nan 8.150 nan 0.000 0.446 99 V N 0.202 119.977 119.914 -0.231 0.000 2.323 99 V HA -0.238 3.891 4.120 0.016 0.000 0.244 99 V C 2.362 178.406 176.094 -0.085 0.000 1.041 99 V CA 2.218 64.427 62.300 -0.152 0.000 1.025 99 V CB -0.708 31.080 31.823 -0.057 0.000 0.656 99 V HN 0.523 nan 8.190 nan 0.000 0.451 100 K N 0.747 121.118 120.400 -0.048 0.000 2.103 100 K HA -0.126 4.204 4.320 0.016 0.000 0.207 100 K C 2.111 178.697 176.600 -0.024 0.000 1.048 100 K CA 1.609 57.887 56.287 -0.015 0.000 0.930 100 K CB -0.385 32.117 32.500 0.005 0.000 0.716 100 K HN 0.477 nan 8.250 nan 0.000 0.444 101 A N 0.804 123.603 122.820 -0.035 0.000 2.169 101 A HA -0.038 4.292 4.320 0.016 0.000 0.212 101 A C 0.939 178.494 177.584 -0.048 0.000 1.153 101 A CA -0.012 52.009 52.037 -0.026 0.000 0.756 101 A CB -0.441 18.556 19.000 -0.005 0.000 0.813 101 A HN 0.469 nan 8.150 nan 0.000 0.471 102 C N 1.197 120.447 119.300 -0.085 0.000 2.633 102 C HA 0.274 4.743 4.460 0.016 0.000 0.415 102 C C -0.755 174.193 174.990 -0.070 0.000 1.393 102 C CA -1.102 57.850 59.018 -0.109 0.000 1.700 102 C CB 0.138 27.763 27.740 -0.191 0.000 2.541 102 C HN 0.416 nan 8.230 nan 0.000 0.603 103 P HA -0.076 nan 4.420 nan 0.000 0.221 103 P C 0.900 178.227 177.300 0.045 0.000 1.145 103 P CA 1.396 64.496 63.100 -0.000 0.000 0.795 103 P CB 0.154 31.855 31.700 0.002 0.000 0.775 104 E N -1.467 118.713 120.200 -0.033 0.000 2.385 104 E HA 0.028 4.388 4.350 0.016 0.000 0.194 104 E C 0.290 176.923 176.600 0.055 0.000 1.013 104 E CA 0.092 56.466 56.400 -0.043 0.000 0.866 104 E CB -0.145 29.386 29.700 -0.281 0.000 0.832 104 E HN 0.002 nan 8.360 nan 0.000 0.500 105 V N 1.337 121.232 119.914 -0.031 0.000 2.555 105 V HA -0.018 4.111 4.120 0.016 0.000 0.286 105 V C 1.144 177.279 176.094 0.068 0.000 1.044 105 V CA 0.050 62.359 62.300 0.015 0.000 1.026 105 V CB 1.503 33.299 31.823 -0.046 0.000 0.981 105 V HN 0.006 nan 8.190 nan 0.000 0.480 106 V N 5.142 125.113 119.914 0.095 0.000 2.581 106 V HA 0.205 4.335 4.120 0.016 0.000 0.240 106 V C 0.675 176.762 176.094 -0.011 0.000 1.054 106 V CA 1.139 63.455 62.300 0.028 0.000 1.076 106 V CB -0.150 31.687 31.823 0.024 0.000 0.748 106 V HN 1.040 nan 8.190 nan 0.000 0.474 107 R N -0.674 119.805 120.500 -0.035 0.000 2.728 107 R HA 0.610 4.960 4.340 0.016 0.000 0.274 107 R C -1.938 174.230 176.300 -0.220 0.000 1.030 107 R CA -0.870 55.150 56.100 -0.132 0.000 0.876 107 R CB 1.379 31.552 30.300 -0.211 0.000 1.259 107 R HN 0.061 nan 8.270 nan 0.000 0.468 108 I N 2.038 122.470 120.570 -0.231 0.000 2.418 108 I HA 0.290 4.469 4.170 0.016 0.000 0.287 108 I C -0.147 175.812 176.117 -0.264 0.000 1.008 108 I CA -0.910 60.248 61.300 -0.236 0.000 1.104 108 I CB 1.643 39.610 38.000 -0.055 0.000 1.264 108 I HN 0.631 nan 8.210 nan 0.000 0.438 109 Y N 4.569 124.816 120.300 -0.088 0.000 2.206 109 Y HA 0.300 4.858 4.550 0.015 0.000 0.292 109 Y C 1.232 177.099 175.900 -0.056 0.000 1.123 109 Y CA 0.499 58.558 58.100 -0.069 0.000 1.142 109 Y CB 0.076 38.483 38.460 -0.088 0.000 1.006 109 Y HN 0.640 nan 8.280 nan 0.000 0.518 110 A N -1.023 121.853 122.820 0.093 0.000 2.612 110 A HA 0.840 5.169 4.320 0.016 0.000 0.293 110 A C -1.625 175.974 177.584 0.024 0.000 1.075 110 A CA -0.246 51.818 52.037 0.045 0.000 0.680 110 A CB 0.697 19.719 19.000 0.036 0.000 1.279 110 A HN 0.233 nan 8.150 nan 0.000 0.411 111 A N 0.530 123.365 122.820 0.025 0.000 2.414 111 A HA 0.895 5.225 4.320 0.016 0.000 0.286 111 A C -0.509 177.096 177.584 0.035 0.000 1.073 111 A CA 0.219 52.276 52.037 0.035 0.000 0.727 111 A CB 1.273 20.296 19.000 0.038 0.000 1.215 111 A HN 2.205 nan 8.150 nan 0.000 0.430 112 T N 0.186 114.766 114.554 0.042 0.000 2.770 112 T HA 0.560 4.920 4.350 0.016 0.000 0.323 112 T C 0.032 174.765 174.700 0.055 0.000 1.683 112 T CA 0.615 62.740 62.100 0.041 0.000 1.024 112 T CB 1.162 70.038 68.868 0.014 0.000 1.557 112 T HN 1.710 nan 8.240 nan 0.000 0.494 113 A N 2.083 124.941 122.820 0.063 0.000 2.431 113 A HA 0.415 4.744 4.320 0.016 0.000 0.239 113 A C 0.725 178.344 177.584 0.059 0.000 1.230 113 A CA -0.131 51.951 52.037 0.074 0.000 0.928 113 A CB -0.094 18.968 19.000 0.104 0.000 1.006 113 A HN 0.670 nan 8.150 nan 0.000 0.520 114 N N 1.232 119.953 118.700 0.035 0.000 2.424 114 N HA 0.297 5.047 4.740 0.016 0.000 0.257 114 N C -2.876 172.623 175.510 -0.017 0.000 1.250 114 N CA -1.312 51.748 53.050 0.015 0.000 0.946 114 N CB -0.144 38.318 38.487 -0.041 0.000 1.175 114 N HN 0.010 nan 8.380 nan 0.000 0.477 115 P HA 0.173 nan 4.420 nan 0.000 0.271 115 P C -0.676 176.550 177.300 -0.124 0.000 1.216 115 P CA 0.063 63.139 63.100 -0.039 0.000 0.776 115 P CB 0.520 32.233 31.700 0.021 0.000 0.881 116 L N -0.133 121.043 121.223 -0.078 0.000 2.434 116 L HA 0.721 5.071 4.340 0.016 0.000 0.260 116 L C -1.148 175.680 176.870 -0.070 0.000 0.983 116 L CA -0.979 53.805 54.840 -0.094 0.000 0.820 116 L CB 2.730 44.748 42.059 -0.069 0.000 1.361 116 L HN 0.148 nan 8.230 nan 0.000 0.410 117 K N 2.027 122.379 120.400 -0.079 0.000 2.371 117 K HA 0.734 5.064 4.320 0.016 0.000 0.251 117 K C -1.443 175.113 176.600 -0.074 0.000 0.934 117 K CA -0.909 55.340 56.287 -0.063 0.000 0.798 117 K CB 3.150 35.617 32.500 -0.054 0.000 1.204 117 K HN 0.476 nan 8.250 nan 0.000 0.427 118 V N 2.417 122.285 119.914 -0.076 0.000 2.417 118 V HA 0.253 4.383 4.120 0.016 0.000 0.291 118 V C -0.208 175.829 176.094 -0.095 0.000 1.024 118 V CA -1.029 61.209 62.300 -0.104 0.000 0.861 118 V CB 1.651 33.398 31.823 -0.127 0.000 0.985 118 V HN 0.465 nan 8.190 nan 0.000 0.436 119 V N 6.088 125.940 119.914 -0.102 0.000 2.432 119 V HA 0.479 4.609 4.120 0.016 0.000 0.271 119 V C 0.117 176.152 176.094 -0.098 0.000 1.046 119 V CA -0.188 62.063 62.300 -0.082 0.000 0.945 119 V CB 1.361 33.144 31.823 -0.067 0.000 0.992 119 V HN 0.772 nan 8.190 nan 0.000 0.471 120 V N 2.443 122.311 119.914 -0.077 0.000 2.914 120 V HA 1.047 5.177 4.120 0.016 0.000 0.314 120 V C -0.173 175.890 176.094 -0.051 0.000 1.084 120 V CA -0.871 61.384 62.300 -0.076 0.000 0.963 120 V CB 1.950 33.728 31.823 -0.074 0.000 1.025 120 V HN 1.002 nan 8.190 nan 0.000 0.432 121 A N 2.276 125.069 122.820 -0.045 0.000 2.342 121 A HA 0.864 5.193 4.320 0.016 0.000 0.323 121 A C -0.496 177.072 177.584 -0.028 0.000 1.125 121 A CA -0.585 51.433 52.037 -0.031 0.000 0.785 121 A CB 1.485 20.471 19.000 -0.024 0.000 1.221 121 A HN 1.102 nan 8.150 nan 0.000 0.463 122 E N 0.873 121.059 120.200 -0.022 0.000 2.248 122 E HA 0.564 4.923 4.350 0.016 0.000 0.267 122 E C -1.592 174.999 176.600 -0.016 0.000 0.877 122 E CA -0.382 56.006 56.400 -0.020 0.000 0.759 122 E CB 1.643 31.331 29.700 -0.021 0.000 1.182 122 E HN 0.544 nan 8.360 nan 0.000 0.418 123 E N 2.988 123.179 120.200 -0.015 0.000 2.349 123 E HA 0.427 4.787 4.350 0.016 0.000 0.290 123 E C -0.096 176.496 176.600 -0.012 0.000 0.901 123 E CA 0.472 56.865 56.400 -0.012 0.000 0.800 123 E CB 1.049 30.743 29.700 -0.010 0.000 1.303 123 E HN 0.800 nan 8.360 nan 0.000 0.397 124 G N 4.139 112.932 108.800 -0.012 0.000 2.583 124 G HA2 -0.345 3.625 3.960 0.016 0.000 0.292 124 G HA3 -0.345 3.625 3.960 0.016 0.000 0.292 124 G C 0.289 175.180 174.900 -0.015 0.000 1.203 124 G CA 0.341 45.434 45.100 -0.012 0.000 0.987 124 G HN 0.571 nan 8.290 nan 0.000 0.554 125 E N 1.717 121.907 120.200 -0.016 0.000 2.349 125 E HA 0.229 4.588 4.350 0.016 0.000 0.201 125 E C 0.454 177.039 176.600 -0.025 0.000 1.087 125 E CA 0.126 56.514 56.400 -0.020 0.000 1.128 125 E CB 0.106 29.794 29.700 -0.020 0.000 1.188 125 E HN 0.434 nan 8.360 nan 0.000 0.445 126 Q N 0.276 120.062 119.800 -0.023 0.000 2.423 126 Q HA 0.544 4.894 4.340 0.016 0.000 0.278 126 Q C -0.560 175.426 176.000 -0.024 0.000 1.097 126 Q CA -0.720 55.067 55.803 -0.025 0.000 0.809 126 Q CB 2.756 31.481 28.738 -0.021 0.000 1.391 126 Q HN 0.010 nan 8.270 nan 0.000 0.428 127 R N 0.084 120.569 120.500 -0.026 0.000 2.740 127 R HA 0.822 5.172 4.340 0.016 0.000 0.273 127 R C -1.608 174.678 176.300 -0.024 0.000 0.998 127 R CA -0.707 55.377 56.100 -0.028 0.000 0.900 127 R CB 2.284 32.563 30.300 -0.035 0.000 1.223 127 R HN 0.653 nan 8.270 nan 0.000 0.466 128 A N 2.746 125.548 122.820 -0.030 0.000 2.414 128 A HA 0.581 4.910 4.320 0.016 0.000 0.306 128 A C -0.638 176.901 177.584 -0.075 0.000 1.054 128 A CA -0.701 51.320 52.037 -0.027 0.000 0.724 128 A CB 1.051 20.047 19.000 -0.007 0.000 1.267 128 A HN 0.638 nan 8.150 nan 0.000 0.418 129 I N 3.266 123.759 120.570 -0.128 0.000 2.352 129 I HA 0.117 4.297 4.170 0.016 0.000 0.290 129 I C 0.559 176.551 176.117 -0.209 0.000 1.036 129 I CA -0.032 61.099 61.300 -0.282 0.000 1.336 129 I CB 1.111 38.700 38.000 -0.684 0.000 1.407 129 I HN 0.677 nan 8.210 nan 0.000 0.497 130 L N 6.079 127.212 121.223 -0.151 0.000 2.463 130 L HA 0.391 4.741 4.340 0.016 0.000 0.219 130 L C 0.961 177.789 176.870 -0.070 0.000 1.088 130 L CA 0.037 54.831 54.840 -0.076 0.000 0.849 130 L CB -0.160 41.869 42.059 -0.051 0.000 1.012 130 L HN 0.794 nan 8.230 nan 0.000 0.468 131 G N -0.277 108.447 108.800 -0.127 0.000 2.313 131 G HA2 0.414 4.384 3.960 0.016 0.000 0.296 131 G HA3 0.414 4.384 3.960 0.016 0.000 0.296 131 G C -1.615 173.220 174.900 -0.108 0.000 1.356 131 G CA 0.026 45.078 45.100 -0.080 0.000 0.833 131 G HN -0.132 nan 8.290 nan 0.000 0.552 135 G N 1.633 110.208 108.800 -0.376 0.000 2.598 135 G HA2 -0.147 3.822 3.960 0.016 0.000 0.244 135 G HA3 -0.147 3.822 3.960 0.016 0.000 0.244 135 G C -0.499 173.903 174.900 -0.831 0.000 1.302 135 G CA 0.020 44.765 45.100 -0.593 0.000 0.903 135 G HN 0.418 nan 8.290 nan 0.000 0.575 136 F N 0.531 120.488 119.950 0.010 0.000 2.557 136 F HA 0.661 5.197 4.527 0.015 0.000 0.336 136 F C 1.317 177.120 175.800 0.005 0.000 1.058 136 F CA -0.029 57.974 58.000 0.006 0.000 0.988 136 F CB 1.398 40.401 39.000 0.004 0.000 1.275 136 F HN 0.788 nan 8.300 nan 0.000 0.488 137 T N 0.043 114.720 114.554 0.205 0.000 2.900 137 T HA 0.303 4.662 4.350 0.016 0.000 0.307 137 T C -2.239 172.520 174.700 0.097 0.000 1.065 137 T CA -1.252 60.914 62.100 0.110 0.000 1.105 137 T CB 0.134 69.054 68.868 0.086 0.000 0.979 137 T HN 0.371 nan 8.240 nan 0.000 0.544 138 P HA 0.249 nan 4.420 nan 0.000 0.271 138 P C 0.030 177.349 177.300 0.031 0.000 1.218 138 P CA -0.500 62.627 63.100 0.045 0.000 0.780 138 P CB 0.869 32.588 31.700 0.033 0.000 0.901 139 L N 0.559 121.793 121.223 0.018 0.000 2.693 139 L HA 0.381 4.730 4.340 0.016 0.000 0.235 139 L C 1.256 178.124 176.870 -0.003 0.000 1.127 139 L CA 0.345 55.187 54.840 0.002 0.000 0.914 139 L CB 0.144 42.196 42.059 -0.012 0.000 1.193 139 L HN 0.717 nan 8.230 nan 0.000 0.502 140 G N -0.661 108.140 108.800 0.001 0.000 2.360 140 G HA2 0.337 4.307 3.960 0.016 0.000 0.276 140 G HA3 0.337 4.307 3.960 0.016 0.000 0.276 140 G C -1.870 173.032 174.900 0.004 0.000 1.256 140 G CA -0.470 44.629 45.100 -0.001 0.000 0.890 140 G HN -0.312 nan 8.290 nan 0.000 0.486 141 V N 1.028 120.943 119.914 0.002 0.000 2.789 141 V HA 0.515 4.645 4.120 0.016 0.000 0.311 141 V C 0.115 176.213 176.094 0.007 0.000 1.073 141 V CA -0.730 61.575 62.300 0.009 0.000 0.921 141 V CB 1.635 33.465 31.823 0.010 0.000 1.009 141 V HN 1.056 nan 8.190 nan 0.000 0.426 142 E N 2.380 122.590 120.200 0.017 0.000 2.414 142 E HA 0.207 4.567 4.350 0.016 0.000 0.263 142 E C -0.863 175.750 176.600 0.021 0.000 1.000 142 E CA -0.444 55.969 56.400 0.022 0.000 0.914 142 E CB 0.613 30.343 29.700 0.051 0.000 0.948 142 E HN 0.749 nan 8.360 nan 0.000 0.444 143 D N 2.645 123.055 120.400 0.016 0.000 2.529 143 D HA 0.038 4.688 4.640 0.016 0.000 0.273 143 D C 0.664 176.982 176.300 0.031 0.000 1.197 143 D CA -0.653 53.357 54.000 0.017 0.000 1.070 143 D CB 0.396 41.200 40.800 0.006 0.000 1.134 143 D HN 0.412 nan 8.370 nan 0.000 0.590 144 E N -0.259 119.958 120.200 0.028 0.000 2.118 144 E HA -0.155 4.205 4.350 0.016 0.000 0.195 144 E C 1.899 178.530 176.600 0.052 0.000 0.992 144 E CA 1.580 58.002 56.400 0.036 0.000 0.804 144 E CB -0.709 29.007 29.700 0.028 0.000 0.741 144 E HN 0.603 nan 8.360 nan 0.000 0.458 145 A N 1.495 124.344 122.820 0.047 0.000 1.902 145 A HA -0.171 4.158 4.320 0.016 0.000 0.217 145 A C 2.074 179.726 177.584 0.113 0.000 1.181 145 A CA 1.240 53.316 52.037 0.065 0.000 0.623 145 A CB -0.228 18.793 19.000 0.036 0.000 0.818 145 A HN 0.055 nan 8.150 nan 0.000 0.443 146 E N -0.162 120.091 120.200 0.088 0.000 2.150 146 E HA -0.083 4.277 4.350 0.016 0.000 0.193 146 E C 2.191 178.925 176.600 0.223 0.000 0.985 146 E CA 1.092 57.575 56.400 0.140 0.000 0.814 146 E CB -0.332 29.397 29.700 0.048 0.000 0.752 146 E HN 0.389 nan 8.360 nan 0.000 0.466 147 V N 1.464 121.460 119.914 0.137 0.000 2.295 147 V HA -0.250 3.879 4.120 0.016 0.000 0.246 147 V C 2.448 178.611 176.094 0.115 0.000 1.049 147 V CA 1.840 64.208 62.300 0.114 0.000 1.024 147 V CB -0.778 31.086 31.823 0.068 0.000 0.648 147 V HN 0.239 nan 8.190 nan 0.000 0.447 148 A N -1.093 121.797 122.820 0.116 0.000 1.930 148 A HA -0.270 4.059 4.320 0.016 0.000 0.217 148 A C 1.945 179.600 177.584 0.119 0.000 1.175 148 A CA 1.816 53.909 52.037 0.093 0.000 0.627 148 A CB -0.865 18.186 19.000 0.084 0.000 0.815 148 A HN 0.753 nan 8.150 nan 0.000 0.443 149 W N 1.826 123.129 121.300 0.005 0.000 2.355 149 W HA -0.273 4.395 4.660 0.013 0.000 0.309 149 W C 2.491 179.014 176.519 0.007 0.000 1.206 149 W CA 2.405 59.753 57.345 0.006 0.000 1.284 149 W CB -0.143 29.320 29.460 0.006 0.000 1.145 149 W HN 0.422 nan 8.180 nan 0.000 0.502 150 R N 0.281 120.809 120.500 0.047 0.000 2.148 150 R HA -0.015 4.335 4.340 0.016 0.000 0.223 150 R C 1.937 178.103 176.300 -0.225 0.000 1.088 150 R CA 1.534 57.483 56.100 -0.251 0.000 0.985 150 R CB -0.707 29.631 30.300 0.064 0.000 0.880 150 R HN 0.146 nan 8.270 nan 0.000 0.451 151 K N 0.799 121.136 120.400 -0.105 0.000 2.057 151 K HA -0.148 4.182 4.320 0.016 0.000 0.206 151 K C 1.662 178.187 176.600 -0.124 0.000 1.050 151 K CA 1.801 58.038 56.287 -0.084 0.000 0.935 151 K CB -0.183 32.298 32.500 -0.032 0.000 0.715 151 K HN 0.186 nan 8.250 nan 0.000 0.439 152 D N 0.799 121.109 120.400 -0.151 0.000 2.144 152 D HA -0.159 4.491 4.640 0.016 0.000 0.200 152 D C 1.828 177.986 176.300 -0.236 0.000 0.978 152 D CA 0.533 54.439 54.000 -0.156 0.000 0.833 152 D CB 0.076 40.805 40.800 -0.119 0.000 0.961 152 D HN 0.003 nan 8.370 nan 0.000 0.470 153 L N 0.273 121.238 121.223 -0.431 0.000 2.012 153 L HA -0.112 4.238 4.340 0.016 0.000 0.210 153 L C 2.040 178.763 176.870 -0.246 0.000 1.073 153 L CA 1.623 56.181 54.840 -0.470 0.000 0.748 153 L CB -0.545 40.997 42.059 -0.861 0.000 0.891 153 L HN 0.188 nan 8.230 nan 0.000 0.431 154 L N -0.917 120.192 121.223 -0.191 0.000 2.131 154 L HA -0.169 4.181 4.340 0.016 0.000 0.210 154 L C 2.754 179.605 176.870 -0.032 0.000 1.092 154 L CA 1.123 55.933 54.840 -0.051 0.000 0.759 154 L CB -0.560 41.478 42.059 -0.035 0.000 0.903 154 L HN 0.290 nan 8.230 nan 0.000 0.435 155 R N -0.093 120.364 120.500 -0.073 0.000 2.090 155 R HA -0.066 4.284 4.340 0.016 0.000 0.228 155 R C 2.354 178.608 176.300 -0.077 0.000 1.110 155 R CA 0.884 56.946 56.100 -0.063 0.000 0.973 155 R CB -0.170 30.094 30.300 -0.060 0.000 0.869 155 R HN 0.359 nan 8.270 nan 0.000 0.440 156 R N 0.454 120.899 120.500 -0.092 0.000 2.148 156 R HA 0.022 4.371 4.340 0.016 0.000 0.223 156 R C 2.003 178.246 176.300 -0.095 0.000 1.088 156 R CA 0.734 56.783 56.100 -0.086 0.000 0.985 156 R CB -0.061 30.187 30.300 -0.086 0.000 0.880 156 R HN 0.201 nan 8.270 nan 0.000 0.451 157 L N -0.591 120.572 121.223 -0.099 0.000 2.492 157 L HA 0.125 4.475 4.340 0.016 0.000 0.223 157 L C 1.174 177.869 176.870 -0.292 0.000 1.132 157 L CA 0.596 55.357 54.840 -0.131 0.000 0.850 157 L CB 0.112 42.172 42.059 0.001 0.000 0.966 157 L HN 0.467 nan 8.230 nan 0.000 0.454 158 G N -1.136 107.529 108.800 -0.224 0.000 2.157 158 G HA2 -0.336 3.634 3.960 0.016 0.000 0.248 158 G HA3 -0.336 3.634 3.960 0.016 0.000 0.248 158 G C 0.446 175.165 174.900 -0.302 0.000 0.979 158 G CA 0.172 45.114 45.100 -0.262 0.000 0.650 158 G HN 0.380 nan 8.290 nan 0.000 0.529 159 Y N 0.086 120.344 120.300 -0.070 0.000 2.517 159 Y HA 0.323 4.881 4.550 0.014 0.000 0.281 159 Y C 1.497 177.364 175.900 -0.056 0.000 1.125 159 Y CA 0.788 58.849 58.100 -0.065 0.000 1.283 159 Y CB 0.445 38.856 38.460 -0.082 0.000 1.042 159 Y HN 0.004 nan 8.280 nan 0.000 0.547 160 K N 0.382 120.820 120.400 0.064 0.000 2.426 160 K HA 0.350 4.680 4.320 0.016 0.000 0.251 160 K C -0.879 175.716 176.600 -0.009 0.000 0.941 160 K CA -0.633 55.668 56.287 0.024 0.000 0.808 160 K CB 2.560 35.066 32.500 0.010 0.000 1.265 160 K HN -0.123 nan 8.250 nan 0.000 0.432 161 L N 0.000 121.217 121.223 -0.010 0.000 2.949 161 L HA 0.000 4.350 4.340 0.016 0.000 0.249 161 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 161 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502