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 2meb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGLFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.061 0.000 0.988 1 K CA 0.000 56.219 56.287 -0.112 0.000 0.838 1 K CB 0.000 32.345 32.500 -0.259 0.000 1.064 2 V N 5.019 124.889 119.914 -0.072 0.000 2.311 2 V HA 0.410 4.533 4.120 0.004 0.000 0.275 2 V C -0.327 175.769 176.094 0.004 0.000 1.022 2 V CA -0.573 61.747 62.300 0.034 0.000 0.830 2 V CB 0.177 32.020 31.823 0.034 0.000 1.012 2 V HN 0.555 nan 8.190 nan 0.000 0.452 3 F N 2.471 122.424 119.950 0.006 0.000 2.450 3 F HA 0.284 4.813 4.527 0.003 0.000 0.339 3 F C 1.140 176.902 175.800 -0.063 0.000 1.146 3 F CA 0.041 58.006 58.000 -0.058 0.000 1.267 3 F CB 0.638 39.554 39.000 -0.140 0.000 1.178 3 F HN 0.455 nan 8.300 nan 0.000 0.585 4 E N 1.586 121.847 120.200 0.102 0.000 2.283 4 E HA 0.194 4.546 4.350 0.004 0.000 0.271 4 E C 0.962 177.505 176.600 -0.094 0.000 1.031 4 E CA -0.614 55.804 56.400 0.030 0.000 0.868 4 E CB 1.302 31.011 29.700 0.016 0.000 1.094 4 E HN 0.540 nan 8.360 nan 0.000 0.401 5 R N 1.555 121.965 120.500 -0.150 0.000 2.143 5 R HA -0.252 4.091 4.340 0.004 0.000 0.239 5 R C 1.808 177.994 176.300 -0.191 0.000 1.126 5 R CA 2.496 58.424 56.100 -0.286 0.000 0.927 5 R CB -0.533 29.739 30.300 -0.046 0.000 0.860 5 R HN 0.685 nan 8.270 nan 0.000 0.433 6 c N 0.485 119.040 118.600 -0.074 0.000 2.422 6 c HA -0.041 4.531 4.570 0.004 0.000 0.279 6 c C 2.557 176.626 174.090 -0.036 0.000 1.305 6 c CA 0.734 57.037 56.329 -0.043 0.000 1.757 6 c CB -0.930 41.571 42.510 -0.014 0.000 1.962 6 c HN 0.660 nan 8.230 nan 0.000 0.499 7 E N 0.718 120.910 120.200 -0.012 0.000 2.058 7 E HA -0.250 4.103 4.350 0.004 0.000 0.194 7 E C 2.067 178.691 176.600 0.041 0.000 0.997 7 E CA 1.250 57.680 56.400 0.050 0.000 0.801 7 E CB -0.214 29.551 29.700 0.108 0.000 0.746 7 E HN 0.518 nan 8.360 nan 0.000 0.450 8 L N 0.909 122.097 121.223 -0.058 0.000 2.046 8 L HA -0.083 4.260 4.340 0.004 0.000 0.208 8 L C 2.297 179.020 176.870 -0.246 0.000 1.077 8 L CA 2.146 56.780 54.840 -0.343 0.000 0.747 8 L CB -0.708 40.971 42.059 -0.633 0.000 0.896 8 L HN 0.182 nan 8.230 nan 0.000 0.432 9 A N -0.314 122.408 122.820 -0.164 0.000 1.883 9 A HA -0.240 4.083 4.320 0.004 0.000 0.217 9 A C 2.434 179.984 177.584 -0.056 0.000 1.186 9 A CA 1.956 53.944 52.037 -0.083 0.000 0.624 9 A CB -0.570 18.409 19.000 -0.036 0.000 0.822 9 A HN 0.514 nan 8.150 nan 0.000 0.444 10 R N -1.143 119.331 120.500 -0.044 0.000 2.092 10 R HA -0.070 4.273 4.340 0.004 0.000 0.231 10 R C 2.267 178.546 176.300 -0.035 0.000 1.119 10 R CA 1.693 57.778 56.100 -0.024 0.000 0.970 10 R CB -0.653 29.642 30.300 -0.007 0.000 0.864 10 R HN 0.544 nan 8.270 nan 0.000 0.440 11 T N 1.697 116.219 114.554 -0.053 0.000 2.708 11 T HA -0.073 4.279 4.350 0.004 0.000 0.266 11 T C 1.901 176.541 174.700 -0.101 0.000 1.037 11 T CA 0.997 63.061 62.100 -0.061 0.000 1.146 11 T CB -0.142 68.688 68.868 -0.064 0.000 0.865 11 T HN 0.120 nan 8.240 nan 0.000 0.435 12 L N 0.661 121.799 121.223 -0.142 0.000 2.046 12 L HA -0.114 4.229 4.340 0.004 0.000 0.208 12 L C 2.709 179.508 176.870 -0.117 0.000 1.077 12 L CA 1.402 56.148 54.840 -0.157 0.000 0.747 12 L CB -0.489 41.477 42.059 -0.155 0.000 0.896 12 L HN 0.235 nan 8.230 nan 0.000 0.432 13 K N 0.382 120.743 120.400 -0.065 0.000 2.057 13 K HA -0.221 4.101 4.320 0.004 0.000 0.207 13 K C 2.315 178.894 176.600 -0.035 0.000 1.049 13 K CA 1.314 57.582 56.287 -0.031 0.000 0.931 13 K CB 0.005 32.501 32.500 -0.006 0.000 0.714 13 K HN 0.076 nan 8.250 nan 0.000 0.440 14 R N 0.325 120.801 120.500 -0.040 0.000 2.115 14 R HA -0.007 4.336 4.340 0.004 0.000 0.230 14 R C 1.739 178.011 176.300 -0.047 0.000 1.111 14 R CA 0.966 57.047 56.100 -0.032 0.000 0.976 14 R CB -0.015 30.270 30.300 -0.025 0.000 0.870 14 R HN 0.212 nan 8.270 nan 0.000 0.445 15 L N -0.334 120.842 121.223 -0.078 0.000 2.627 15 L HA 0.192 4.535 4.340 0.004 0.000 0.233 15 L C 0.879 177.673 176.870 -0.126 0.000 1.144 15 L CA 0.424 55.201 54.840 -0.106 0.000 0.892 15 L CB 0.248 42.224 42.059 -0.140 0.000 1.039 15 L HN 0.481 nan 8.230 nan 0.000 0.442 16 G N -0.300 108.448 108.800 -0.087 0.000 2.182 16 G HA2 -0.276 3.686 3.960 0.004 0.000 0.248 16 G HA3 -0.276 3.686 3.960 0.004 0.000 0.248 16 G C 0.743 175.606 174.900 -0.062 0.000 1.042 16 G CA 0.185 45.256 45.100 -0.048 0.000 0.775 16 G HN 0.146 nan 8.290 nan 0.000 0.501 17 M N -0.048 119.466 119.600 -0.142 0.000 2.476 17 M HA 0.136 4.618 4.480 0.004 0.000 0.262 17 M C 0.898 177.265 176.300 0.113 0.000 1.111 17 M CA 0.216 55.381 55.300 -0.225 0.000 1.127 17 M CB -0.491 31.732 32.600 -0.627 0.000 1.376 17 M HN 0.269 nan 8.290 nan 0.000 0.465 18 D N 1.145 121.614 120.400 0.114 0.000 2.363 18 D HA 0.301 4.944 4.640 0.004 0.000 0.263 18 D C 1.199 177.610 176.300 0.185 0.000 1.258 18 D CA 1.304 55.410 54.000 0.176 0.000 0.907 18 D CB 0.167 41.031 40.800 0.106 0.000 1.107 18 D HN 0.569 nan 8.370 nan 0.000 0.495 19 G N 3.636 112.570 108.800 0.224 0.000 2.159 19 G HA2 -0.339 3.624 3.960 0.004 0.000 0.256 19 G HA3 -0.339 3.624 3.960 0.004 0.000 0.256 19 G C 0.296 175.293 174.900 0.161 0.000 0.977 19 G CA 0.182 45.371 45.100 0.149 0.000 0.652 19 G HN 0.604 nan 8.290 nan 0.000 0.531 20 Y N 2.531 122.939 120.300 0.179 0.000 2.745 20 Y HA 0.324 4.876 4.550 0.004 0.000 0.335 20 Y C 1.528 177.506 175.900 0.131 0.000 1.212 20 Y CA 0.551 58.741 58.100 0.151 0.000 1.535 20 Y CB 0.308 38.870 38.460 0.169 0.000 1.220 20 Y HN 0.356 nan 8.280 nan 0.000 0.531 21 R N 3.992 124.210 120.500 -0.470 0.000 3.516 21 R HA -0.214 4.129 4.340 0.004 0.000 0.271 21 R C 0.998 177.214 176.300 -0.140 0.000 1.098 21 R CA 0.983 56.892 56.100 -0.318 0.000 0.732 21 R CB -2.250 27.878 30.300 -0.287 0.000 1.152 21 R HN 1.442 nan 8.270 nan 0.000 0.455 22 G N -0.536 108.210 108.800 -0.089 0.000 2.159 22 G HA2 -0.322 3.640 3.960 0.004 0.000 0.256 22 G HA3 -0.322 3.640 3.960 0.004 0.000 0.256 22 G C 0.228 175.088 174.900 -0.065 0.000 0.977 22 G CA 0.312 45.374 45.100 -0.062 0.000 0.652 22 G HN 0.408 nan 8.290 nan 0.000 0.531 23 I N 2.551 123.089 120.570 -0.052 0.000 2.312 23 I HA 0.405 4.577 4.170 0.004 0.000 0.290 23 I C 1.157 177.261 176.117 -0.022 0.000 1.008 23 I CA -0.283 60.912 61.300 -0.174 0.000 1.226 23 I CB 1.502 39.193 38.000 -0.516 0.000 1.371 23 I HN 0.313 nan 8.210 nan 0.000 0.468 24 S N 5.525 121.213 115.700 -0.020 0.000 2.579 24 S HA 0.078 4.551 4.470 0.004 0.000 0.275 24 S C 0.991 175.694 174.600 0.173 0.000 1.345 24 S CA -0.637 57.616 58.200 0.087 0.000 1.031 24 S CB 1.147 64.393 63.200 0.077 0.000 0.892 24 S HN 0.625 nan 8.310 nan 0.000 0.529 25 L N 2.454 123.821 121.223 0.242 0.000 2.079 25 L HA 0.010 4.352 4.340 0.004 0.000 0.210 25 L C 2.612 179.630 176.870 0.247 0.000 1.081 25 L CA 2.390 57.410 54.840 0.299 0.000 0.752 25 L CB -1.486 40.681 42.059 0.180 0.000 0.896 25 L HN 0.962 nan 8.230 nan 0.000 0.433 26 A N -0.810 122.121 122.820 0.186 0.000 2.019 26 A HA -0.206 4.116 4.320 0.004 0.000 0.219 26 A C 2.114 179.801 177.584 0.171 0.000 1.164 26 A CA 1.795 53.953 52.037 0.202 0.000 0.644 26 A CB -0.705 18.418 19.000 0.205 0.000 0.805 26 A HN 0.634 nan 8.150 nan 0.000 0.449 27 N N -1.181 117.592 118.700 0.122 0.000 2.171 27 N HA -0.138 4.604 4.740 0.004 0.000 0.184 27 N C 1.612 177.138 175.510 0.027 0.000 1.021 27 N CA 1.231 54.339 53.050 0.097 0.000 0.854 27 N CB -0.336 38.153 38.487 0.004 0.000 0.994 27 N HN 0.771 nan 8.380 nan 0.000 0.426 28 W N 1.261 122.570 121.300 0.015 0.000 2.363 28 W HA -0.005 4.657 4.660 0.003 0.000 0.296 28 W C 2.403 178.947 176.519 0.042 0.000 1.212 28 W CA 0.210 57.538 57.345 -0.028 0.000 1.260 28 W CB -0.109 29.326 29.460 -0.042 0.000 1.131 28 W HN 0.007 nan 8.180 nan 0.000 0.530 29 M N -0.835 118.913 119.600 0.248 0.000 2.117 29 M HA -0.194 4.289 4.480 0.004 0.000 0.262 29 M C 2.226 178.480 176.300 -0.076 0.000 1.065 29 M CA 1.242 56.626 55.300 0.141 0.000 1.114 29 M CB -1.946 30.748 32.600 0.157 0.000 1.361 29 M HN 0.197 nan 8.290 nan 0.000 0.408 30 c N 0.630 119.009 118.600 -0.369 0.000 2.429 30 c HA -0.164 4.409 4.570 0.004 0.000 0.277 30 c C 2.825 176.860 174.090 -0.092 0.000 1.262 30 c CA 0.894 56.801 56.329 -0.703 0.000 1.733 30 c CB -1.257 40.961 42.510 -0.487 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.019 123.285 121.223 0.070 0.000 1.994 31 L HA 0.048 4.390 4.340 0.004 0.000 0.208 31 L C 2.679 179.595 176.870 0.077 0.000 1.071 31 L CA 2.692 57.593 54.840 0.102 0.000 0.745 31 L CB -1.012 41.025 42.059 -0.037 0.000 0.892 31 L HN 0.346 nan 8.230 nan 0.000 0.431 32 A N -0.441 122.460 122.820 0.135 0.000 1.902 32 A HA -0.270 4.052 4.320 0.004 0.000 0.217 32 A C 2.319 179.825 177.584 -0.130 0.000 1.181 32 A CA 2.038 54.092 52.037 0.028 0.000 0.623 32 A CB -0.681 18.343 19.000 0.040 0.000 0.818 32 A HN 0.501 nan 8.150 nan 0.000 0.443 33 K N -0.709 119.533 120.400 -0.263 0.000 2.009 33 K HA -0.188 4.134 4.320 0.004 0.000 0.210 33 K C 1.569 177.769 176.600 -0.666 0.000 1.049 33 K CA 2.086 57.885 56.287 -0.814 0.000 0.929 33 K CB -0.694 31.352 32.500 -0.756 0.000 0.714 33 K HN 0.632 nan 8.250 nan 0.000 0.440 34 W N 0.999 122.196 121.300 -0.171 0.000 2.518 34 W HA 0.061 4.722 4.660 0.002 0.000 0.273 34 W C 2.085 178.569 176.519 -0.059 0.000 1.247 34 W CA 0.228 57.516 57.345 -0.095 0.000 1.288 34 W CB 0.235 29.659 29.460 -0.060 0.000 1.107 34 W HN 0.118 nan 8.180 nan 0.000 0.586 35 E N -0.249 120.016 120.200 0.109 0.000 2.051 35 E HA -0.105 4.247 4.350 0.004 0.000 0.189 35 E C 2.020 178.644 176.600 0.041 0.000 0.979 35 E CA 1.852 58.312 56.400 0.099 0.000 0.803 35 E CB -0.518 29.232 29.700 0.082 0.000 0.761 35 E HN 0.301 nan 8.360 nan 0.000 0.451 36 S N -2.208 113.466 115.700 -0.044 0.000 2.687 36 S HA 0.328 4.800 4.470 0.004 0.000 0.247 36 S C 1.290 175.819 174.600 -0.118 0.000 1.050 36 S CA 0.440 58.609 58.200 -0.051 0.000 1.063 36 S CB 1.124 64.302 63.200 -0.036 0.000 1.039 36 S HN 0.255 nan 8.310 nan 0.000 0.580 37 G N 1.423 110.059 108.800 -0.274 0.000 2.225 37 G HA2 -0.282 3.681 3.960 0.004 0.000 0.264 37 G HA3 -0.282 3.681 3.960 0.004 0.000 0.264 37 G C 0.202 174.936 174.900 -0.276 0.000 1.060 37 G CA -0.020 44.830 45.100 -0.417 0.000 0.833 37 G HN 0.832 nan 8.290 nan 0.000 0.498 38 Y N -3.116 117.131 120.300 -0.088 0.000 4.177 38 Y HA -0.201 4.352 4.550 0.005 0.000 0.227 38 Y C 0.857 176.782 175.900 0.043 0.000 1.154 38 Y CA 0.472 58.542 58.100 -0.050 0.000 1.887 38 Y CB -2.219 36.246 38.460 0.008 0.000 1.594 38 Y HN 0.709 nan 8.280 nan 0.000 0.668 39 N N 0.796 119.562 118.700 0.110 0.000 2.437 39 N HA 0.281 5.024 4.740 0.004 0.000 0.259 39 N C 1.017 176.571 175.510 0.073 0.000 0.983 39 N CA 0.371 53.477 53.050 0.093 0.000 0.937 39 N CB 1.207 39.720 38.487 0.043 0.000 1.122 39 N HN 0.236 nan 8.380 nan 0.000 0.499 40 T N 1.231 115.848 114.554 0.105 0.000 2.995 40 T HA -0.133 4.219 4.350 0.004 0.000 0.269 40 T C 1.321 176.067 174.700 0.077 0.000 1.091 40 T CA 0.936 63.088 62.100 0.086 0.000 1.128 40 T CB -0.073 68.869 68.868 0.123 0.000 0.891 40 T HN 0.668 nan 8.240 nan 0.000 0.492 41 R N 1.403 121.942 120.500 0.066 0.000 2.334 41 R HA 0.625 4.967 4.340 0.004 0.000 0.216 41 R C 0.806 177.149 176.300 0.072 0.000 0.905 41 R CA 0.104 56.247 56.100 0.071 0.000 1.064 41 R CB -0.370 29.962 30.300 0.052 0.000 1.046 41 R HN 0.295 nan 8.270 nan 0.000 0.508 42 A N 1.423 124.280 122.820 0.061 0.000 2.520 42 A HA 0.327 4.649 4.320 0.004 0.000 0.245 42 A C 0.087 177.701 177.584 0.049 0.000 1.072 42 A CA 0.489 52.555 52.037 0.048 0.000 0.761 42 A CB -0.003 19.019 19.000 0.037 0.000 1.004 42 A HN 0.538 nan 8.150 nan 0.000 0.499 43 T N 0.139 114.702 114.554 0.015 0.000 2.893 43 T HA 0.630 4.983 4.350 0.004 0.000 0.293 43 T C -0.850 173.824 174.700 -0.044 0.000 1.027 43 T CA -0.850 61.213 62.100 -0.061 0.000 0.988 43 T CB 1.484 70.306 68.868 -0.077 0.000 1.043 43 T HN 0.607 nan 8.240 nan 0.000 0.461 44 N N 0.973 119.626 118.700 -0.077 0.000 2.480 44 N HA 0.387 5.130 4.740 0.004 0.000 0.289 44 N C -1.964 173.551 175.510 0.009 0.000 1.073 44 N CA -0.655 52.392 53.050 -0.006 0.000 0.885 44 N CB 1.223 39.720 38.487 0.018 0.000 1.421 44 N HN 0.736 nan 8.380 nan 0.000 0.503 45 Y N 3.188 123.446 120.300 -0.070 0.000 2.336 45 Y HA 0.409 4.961 4.550 0.003 0.000 0.335 45 Y C -0.549 175.339 175.900 -0.019 0.000 1.046 45 Y CA -0.604 57.463 58.100 -0.054 0.000 1.198 45 Y CB 0.583 39.020 38.460 -0.038 0.000 1.182 45 Y HN 0.473 nan 8.280 nan 0.000 0.502 46 N N 6.004 124.321 118.700 -0.638 0.000 2.589 46 N HA 0.237 4.979 4.740 0.004 0.000 0.232 46 N C 0.575 175.597 175.510 -0.813 0.000 1.015 46 N CA 0.328 53.079 53.050 -0.499 0.000 0.931 46 N CB 1.597 39.935 38.487 -0.250 0.000 1.150 46 N HN 0.866 nan 8.380 nan 0.000 0.512 47 A N 2.016 124.438 122.820 -0.662 0.000 2.024 47 A HA -0.104 4.219 4.320 0.004 0.000 0.220 47 A C 2.074 179.534 177.584 -0.206 0.000 1.164 47 A CA 1.913 53.705 52.037 -0.409 0.000 0.643 47 A CB -0.598 18.359 19.000 -0.072 0.000 0.806 47 A HN 0.601 nan 8.150 nan 0.000 0.451 48 G N 0.098 108.795 108.800 -0.171 0.000 2.432 48 G HA2 -0.166 3.796 3.960 0.004 0.000 0.219 48 G HA3 -0.166 3.796 3.960 0.004 0.000 0.219 48 G C 0.999 175.849 174.900 -0.083 0.000 1.135 48 G CA 1.452 46.496 45.100 -0.093 0.000 0.767 48 G HN 0.717 nan 8.290 nan 0.000 0.550 49 D N -1.963 118.364 120.400 -0.122 0.000 2.539 49 D HA 0.044 4.687 4.640 0.004 0.000 0.232 49 D C 0.940 177.194 176.300 -0.078 0.000 1.256 49 D CA -0.487 53.464 54.000 -0.082 0.000 0.810 49 D CB -0.287 40.474 40.800 -0.065 0.000 1.090 49 D HN 0.237 nan 8.370 nan 0.000 0.519 50 R N 0.076 120.504 120.500 -0.121 0.000 3.770 50 R HA -0.136 4.206 4.340 0.004 0.000 0.305 50 R C -0.208 176.137 176.300 0.076 0.000 1.184 50 R CA 1.032 57.147 56.100 0.024 0.000 0.823 50 R CB -2.842 27.523 30.300 0.108 0.000 1.285 50 R HN 0.503 nan 8.270 nan 0.000 0.499 51 S N -1.090 114.579 115.700 -0.052 0.000 2.664 51 S HA 0.748 5.220 4.470 0.004 0.000 0.304 51 S C 0.040 174.664 174.600 0.039 0.000 1.099 51 S CA -0.600 57.614 58.200 0.024 0.000 1.003 51 S CB 2.874 66.057 63.200 -0.028 0.000 1.092 51 S HN 0.100 nan 8.310 nan 0.000 0.525 52 T N 1.660 116.278 114.554 0.106 0.000 2.876 52 T HA 0.492 4.844 4.350 0.004 0.000 0.289 52 T C -1.652 172.990 174.700 -0.097 0.000 1.014 52 T CA -0.723 61.357 62.100 -0.033 0.000 0.986 52 T CB 1.361 70.122 68.868 -0.179 0.000 1.021 52 T HN 0.628 nan 8.240 nan 0.000 0.458 53 D N 1.802 122.119 120.400 -0.138 0.000 2.198 53 D HA 0.354 4.997 4.640 0.004 0.000 0.245 53 D C -0.911 175.317 176.300 -0.119 0.000 1.079 53 D CA 0.001 54.016 54.000 0.024 0.000 0.854 53 D CB 1.048 41.911 40.800 0.106 0.000 1.148 53 D HN 0.437 nan 8.370 nan 0.000 0.456 54 Y N 0.528 120.941 120.300 0.188 0.000 2.350 54 Y HA 0.486 5.040 4.550 0.005 0.000 0.338 54 Y C 1.194 177.184 175.900 0.150 0.000 0.961 54 Y CA -0.356 57.837 58.100 0.155 0.000 1.100 54 Y CB 2.016 40.562 38.460 0.144 0.000 1.179 54 Y HN 0.647 nan 8.280 nan 0.000 0.454 55 G N 1.395 110.345 108.800 0.250 0.000 2.642 55 G HA2 -0.308 3.655 3.960 0.004 0.000 0.231 55 G HA3 -0.308 3.655 3.960 0.004 0.000 0.231 55 G C 0.418 175.355 174.900 0.062 0.000 1.338 55 G CA -0.077 45.114 45.100 0.152 0.000 0.883 55 G HN 0.803 nan 8.290 nan 0.000 0.570 56 L N -1.124 120.063 121.223 -0.061 0.000 2.021 56 L HA 0.051 4.393 4.340 0.004 0.000 0.215 56 L C 2.348 178.994 176.870 -0.373 0.000 1.074 56 L CA 3.076 57.738 54.840 -0.298 0.000 0.760 56 L CB -0.487 41.219 42.059 -0.588 0.000 0.889 56 L HN 0.540 nan 8.230 nan 0.000 0.433 57 F N -0.871 119.108 119.950 0.047 0.000 2.664 57 F HA 0.246 4.776 4.527 0.005 0.000 0.303 57 F C 0.794 176.710 175.800 0.194 0.000 1.092 57 F CA -0.682 57.322 58.000 0.007 0.000 1.305 57 F CB -0.306 38.689 39.000 -0.008 0.000 1.054 57 F HN 0.022 nan 8.300 nan 0.000 0.565 58 Q N 1.064 121.066 119.800 0.336 0.000 2.443 58 Q HA -0.214 4.129 4.340 0.004 0.000 0.337 58 Q C -0.235 176.066 176.000 0.502 0.000 1.401 58 Q CA 0.600 56.616 55.803 0.355 0.000 0.943 58 Q CB -1.779 27.136 28.738 0.295 0.000 1.177 58 Q HN 0.469 nan 8.270 nan 0.000 0.394 59 I N 1.178 122.046 120.570 0.497 0.000 2.416 59 I HA 0.069 4.241 4.170 0.004 0.000 0.288 59 I C 1.282 177.695 176.117 0.493 0.000 1.051 59 I CA -0.055 61.533 61.300 0.480 0.000 1.375 59 I CB 0.579 38.814 38.000 0.391 0.000 1.407 59 I HN 0.162 nan 8.210 nan 0.000 0.516 60 N N 4.023 123.038 118.700 0.525 0.000 2.520 60 N HA -0.015 4.727 4.740 0.004 0.000 0.273 60 N C 1.056 176.797 175.510 0.385 0.000 1.155 60 N CA -0.012 53.300 53.050 0.438 0.000 0.967 60 N CB 1.217 39.933 38.487 0.382 0.000 1.092 60 N HN 0.711 nan 8.380 nan 0.000 0.457 61 S N 3.353 119.236 115.700 0.305 0.000 2.515 61 S HA -0.095 4.378 4.470 0.004 0.000 0.231 61 S C 1.692 176.280 174.600 -0.020 0.000 0.987 61 S CA 0.388 58.710 58.200 0.203 0.000 0.936 61 S CB 0.010 63.398 63.200 0.313 0.000 0.766 61 S HN 0.698 nan 8.310 nan 0.000 0.528 62 R N -0.155 120.231 120.500 -0.189 0.000 2.115 62 R HA 0.000 4.343 4.340 0.004 0.000 0.226 62 R C 1.016 176.864 176.300 -0.753 0.000 1.100 62 R CA 1.447 57.220 56.100 -0.546 0.000 0.980 62 R CB -0.082 29.698 30.300 -0.868 0.000 0.875 62 R HN 0.624 nan 8.270 nan 0.000 0.445 63 Y N -3.522 116.550 120.300 -0.380 0.000 2.585 63 Y HA 0.179 4.732 4.550 0.004 0.000 0.272 63 Y C 1.215 176.627 175.900 -0.814 0.000 1.119 63 Y CA -0.565 57.078 58.100 -0.761 0.000 1.255 63 Y CB -0.099 37.568 38.460 -1.321 0.000 1.284 63 Y HN 0.001 nan 8.280 nan 0.000 0.499 64 W N 0.197 121.580 121.300 0.138 0.000 2.640 64 W HA 0.278 4.940 4.660 0.004 0.000 0.271 64 W C 0.547 177.079 176.519 0.021 0.000 1.218 64 W CA 0.132 57.515 57.345 0.064 0.000 1.382 64 W CB 0.051 29.561 29.460 0.083 0.000 1.067 64 W HN -0.001 nan 8.180 nan 0.000 0.590 65 c N -0.288 118.433 118.600 0.202 0.000 2.889 65 c HA 0.664 5.237 4.570 0.004 0.000 0.307 65 c C -0.543 173.561 174.090 0.024 0.000 1.251 65 c CA -1.363 55.020 56.329 0.091 0.000 1.593 65 c CB 0.944 43.486 42.510 0.054 0.000 2.104 65 c HN 0.185 nan 8.230 nan 0.000 0.476 66 N N 0.998 119.693 118.700 -0.008 0.000 2.425 66 N HA 0.454 5.197 4.740 0.004 0.000 0.268 66 N C 0.100 175.584 175.510 -0.044 0.000 0.991 66 N CA -0.048 52.993 53.050 -0.014 0.000 0.931 66 N CB 1.023 39.511 38.487 0.002 0.000 1.130 66 N HN 0.870 nan 8.380 nan 0.000 0.493 67 D N 2.067 122.461 120.400 -0.011 0.000 2.500 67 D HA 0.197 4.840 4.640 0.004 0.000 0.217 67 D C 1.169 177.487 176.300 0.031 0.000 1.159 67 D CA 0.321 54.322 54.000 0.003 0.000 0.828 67 D CB -0.304 40.545 40.800 0.081 0.000 1.039 67 D HN 0.676 nan 8.370 nan 0.000 0.512 68 G N 2.049 110.862 108.800 0.021 0.000 2.328 68 G HA2 -0.443 3.520 3.960 0.004 0.000 0.256 68 G HA3 -0.443 3.520 3.960 0.004 0.000 0.256 68 G C 1.052 175.967 174.900 0.025 0.000 1.014 68 G CA 0.897 46.008 45.100 0.018 0.000 0.620 68 G HN 0.623 nan 8.290 nan 0.000 0.530 69 K N -0.058 120.368 120.400 0.044 0.000 2.358 69 K HA 0.348 4.670 4.320 0.004 0.000 0.200 69 K C 0.153 176.787 176.600 0.057 0.000 1.030 69 K CA 0.549 56.864 56.287 0.046 0.000 1.097 69 K CB 0.393 32.922 32.500 0.049 0.000 0.862 69 K HN 0.220 nan 8.250 nan 0.000 0.534 70 T N 4.203 118.788 114.554 0.052 0.000 2.743 70 T HA 0.272 4.624 4.350 0.004 0.000 0.293 70 T C -2.554 172.141 174.700 -0.009 0.000 0.945 70 T CA -1.448 60.672 62.100 0.034 0.000 1.030 70 T CB 1.294 70.177 68.868 0.025 0.000 0.912 70 T HN 0.047 nan 8.240 nan 0.000 0.483 71 P HA 0.256 nan 4.420 nan 0.000 0.268 71 P C 0.951 178.215 177.300 -0.061 0.000 1.205 71 P CA 0.268 63.352 63.100 -0.027 0.000 0.771 71 P CB 0.309 31.999 31.700 -0.017 0.000 0.858 72 G N 1.713 110.480 108.800 -0.055 0.000 2.341 72 G HA2 -0.092 3.871 3.960 0.004 0.000 0.292 72 G HA3 -0.092 3.871 3.960 0.004 0.000 0.292 72 G C 0.375 175.204 174.900 -0.117 0.000 1.021 72 G CA 0.132 45.189 45.100 -0.072 0.000 0.905 72 G HN 0.826 nan 8.290 nan 0.000 0.508 73 A N -1.168 121.583 122.820 -0.115 0.000 2.295 73 A HA 0.935 5.258 4.320 0.004 0.000 0.318 73 A C 0.651 178.162 177.584 -0.121 0.000 1.134 73 A CA 0.087 52.026 52.037 -0.163 0.000 0.827 73 A CB 1.582 20.500 19.000 -0.137 0.000 1.136 73 A HN 1.819 nan 8.150 nan 0.000 0.493 74 V N -0.644 119.177 119.914 -0.155 0.000 3.177 74 V HA 0.780 4.902 4.120 0.004 0.000 0.319 74 V C -0.279 175.754 176.094 -0.102 0.000 1.125 74 V CA -0.852 61.386 62.300 -0.103 0.000 1.029 74 V CB 1.970 33.733 31.823 -0.101 0.000 1.119 74 V HN 0.851 nan 8.190 nan 0.000 0.452 75 N N 0.044 118.706 118.700 -0.063 0.000 2.752 75 N HA 0.515 5.258 4.740 0.004 0.000 0.260 75 N C 0.463 175.899 175.510 -0.123 0.000 1.562 75 N CA 0.213 53.240 53.050 -0.038 0.000 0.788 75 N CB 0.993 39.494 38.487 0.024 0.000 1.192 75 N HN 1.009 nan 8.380 nan 0.000 0.503 76 A N 0.309 123.046 122.820 -0.137 0.000 1.972 76 A HA -0.098 4.224 4.320 0.004 0.000 0.219 76 A C 1.837 179.251 177.584 -0.283 0.000 1.169 76 A CA 1.246 53.171 52.037 -0.188 0.000 0.635 76 A CB -0.517 18.465 19.000 -0.029 0.000 0.810 76 A HN 0.653 nan 8.150 nan 0.000 0.446 77 c N -1.564 117.015 118.600 -0.036 0.000 2.576 77 c HA 0.209 4.781 4.570 0.004 0.000 0.267 77 c C 0.623 174.689 174.090 -0.040 0.000 1.364 77 c CA 0.143 56.465 56.329 -0.012 0.000 1.723 77 c CB -2.144 40.438 42.510 0.121 0.000 1.778 77 c HN 0.800 nan 8.230 nan 0.000 0.572 78 H N -0.834 118.291 119.070 0.092 0.000 2.677 78 H HA -0.147 4.411 4.556 0.004 0.000 0.321 78 H C -0.413 174.941 175.328 0.043 0.000 1.171 78 H CA 0.227 56.307 56.048 0.054 0.000 1.139 78 H CB -1.647 28.142 29.762 0.045 0.000 1.515 78 H HN 0.473 nan 8.280 nan 0.000 0.423 79 L N -0.181 121.107 121.223 0.108 0.000 2.393 79 L HA 0.454 4.797 4.340 0.004 0.000 0.260 79 L C 0.304 177.190 176.870 0.026 0.000 1.002 79 L CA -0.941 53.938 54.840 0.065 0.000 0.818 79 L CB 2.190 44.282 42.059 0.056 0.000 1.369 79 L HN 0.225 nan 8.230 nan 0.000 0.412 80 S N -0.353 115.346 115.700 -0.001 0.000 2.584 80 S HA 0.098 4.571 4.470 0.004 0.000 0.273 80 S C 1.044 175.581 174.600 -0.105 0.000 1.311 80 S CA -0.665 57.509 58.200 -0.043 0.000 1.034 80 S CB 1.075 64.255 63.200 -0.034 0.000 0.939 80 S HN 0.717 nan 8.310 nan 0.000 0.513 81 c N 3.375 121.838 118.600 -0.228 0.000 2.419 81 c HA -0.009 4.563 4.570 0.004 0.000 0.283 81 c C 3.011 176.871 174.090 -0.383 0.000 1.373 81 c CA 0.950 56.989 56.329 -0.483 0.000 1.781 81 c CB -1.903 39.905 42.510 -1.170 0.000 1.886 81 c HN 0.995 nan 8.230 nan 0.000 0.520 82 S N 1.065 116.641 115.700 -0.207 0.000 2.400 82 S HA -0.140 4.333 4.470 0.004 0.000 0.232 82 S C 2.046 176.627 174.600 -0.032 0.000 1.025 82 S CA 1.464 59.615 58.200 -0.081 0.000 0.993 82 S CB -0.247 62.930 63.200 -0.038 0.000 0.808 82 S HN 0.649 nan 8.310 nan 0.000 0.478 83 A N 0.980 123.779 122.820 -0.034 0.000 2.024 83 A HA 0.088 4.410 4.320 0.004 0.000 0.220 83 A C 1.833 179.432 177.584 0.025 0.000 1.164 83 A CA 1.110 53.149 52.037 0.002 0.000 0.643 83 A CB -0.557 18.447 19.000 0.008 0.000 0.806 83 A HN 0.609 nan 8.150 nan 0.000 0.451 84 L N -0.882 120.356 121.223 0.026 0.000 2.627 84 L HA 0.189 4.532 4.340 0.004 0.000 0.232 84 L C 0.916 177.854 176.870 0.113 0.000 1.150 84 L CA 0.015 54.906 54.840 0.085 0.000 0.917 84 L CB -0.063 42.074 42.059 0.131 0.000 1.104 84 L HN 0.313 nan 8.230 nan 0.000 0.445 85 L N -1.162 120.115 121.223 0.089 0.000 2.906 85 L HA 0.218 4.561 4.340 0.004 0.000 0.255 85 L C 0.614 177.525 176.870 0.068 0.000 1.166 85 L CA -0.136 54.765 54.840 0.102 0.000 0.977 85 L CB 0.314 42.446 42.059 0.122 0.000 1.313 85 L HN 0.284 nan 8.230 nan 0.000 0.549 86 Q N 0.128 119.961 119.800 0.055 0.000 2.382 86 Q HA 0.032 4.374 4.340 0.004 0.000 0.229 86 Q C 0.116 176.146 176.000 0.050 0.000 1.006 86 Q CA -0.396 55.432 55.803 0.042 0.000 0.916 86 Q CB 1.203 29.962 28.738 0.035 0.000 1.235 86 Q HN 0.003 nan 8.270 nan 0.000 0.512 87 D N 0.148 120.566 120.400 0.030 0.000 2.194 87 D HA -0.087 4.555 4.640 0.004 0.000 0.204 87 D C 0.151 176.491 176.300 0.067 0.000 0.964 87 D CA 0.821 54.832 54.000 0.019 0.000 0.846 87 D CB 0.034 40.812 40.800 -0.038 0.000 0.962 87 D HN 0.325 nan 8.370 nan 0.000 0.490 88 N N 1.360 120.092 118.700 0.053 0.000 2.401 88 N HA 0.004 4.746 4.740 0.004 0.000 0.255 88 N C 0.851 176.403 175.510 0.070 0.000 1.110 88 N CA -0.104 52.985 53.050 0.064 0.000 0.949 88 N CB 0.499 39.007 38.487 0.033 0.000 1.110 88 N HN 0.153 nan 8.380 nan 0.000 0.490 89 I N 1.287 121.910 120.570 0.087 0.000 3.749 89 I HA 0.189 4.362 4.170 0.004 0.000 0.314 89 I C 1.463 177.585 176.117 0.008 0.000 1.267 89 I CA -0.221 61.102 61.300 0.038 0.000 1.169 89 I CB -0.056 37.929 38.000 -0.025 0.000 1.009 89 I HN 0.322 nan 8.210 nan 0.000 0.444 90 A N 2.078 124.902 122.820 0.007 0.000 1.873 90 A HA -0.232 4.091 4.320 0.004 0.000 0.218 90 A C 1.955 179.531 177.584 -0.014 0.000 1.193 90 A CA 2.339 54.367 52.037 -0.015 0.000 0.629 90 A CB -0.638 18.358 19.000 -0.008 0.000 0.826 90 A HN 0.512 nan 8.150 nan 0.000 0.447 91 D N -0.164 120.240 120.400 0.007 0.000 2.144 91 D HA -0.020 4.623 4.640 0.004 0.000 0.200 91 D C 2.235 178.552 176.300 0.028 0.000 0.978 91 D CA 1.442 55.451 54.000 0.015 0.000 0.833 91 D CB -0.462 40.354 40.800 0.027 0.000 0.961 91 D HN 0.439 nan 8.370 nan 0.000 0.470 92 A N 0.704 123.556 122.820 0.054 0.000 1.933 92 A HA -0.122 4.200 4.320 0.004 0.000 0.218 92 A C 2.528 180.181 177.584 0.115 0.000 1.175 92 A CA 1.033 53.142 52.037 0.120 0.000 0.628 92 A CB -0.651 18.429 19.000 0.133 0.000 0.814 92 A HN 0.141 nan 8.150 nan 0.000 0.444 93 V N -0.331 119.601 119.914 0.028 0.000 2.358 93 V HA -0.197 3.925 4.120 0.004 0.000 0.246 93 V C 3.036 178.991 176.094 -0.231 0.000 1.047 93 V CA 1.794 64.019 62.300 -0.124 0.000 1.035 93 V CB -1.020 30.702 31.823 -0.168 0.000 0.658 93 V HN 0.607 nan 8.190 nan 0.000 0.452 94 A N -1.341 121.392 122.820 -0.145 0.000 1.933 94 A HA -0.281 4.041 4.320 0.004 0.000 0.218 94 A C 2.385 179.895 177.584 -0.123 0.000 1.175 94 A CA 2.057 54.007 52.037 -0.145 0.000 0.628 94 A CB -1.064 17.894 19.000 -0.070 0.000 0.814 94 A HN 0.608 nan 8.150 nan 0.000 0.444 95 c N -0.968 117.589 118.600 -0.070 0.000 2.466 95 c HA 0.233 4.805 4.570 0.004 0.000 0.278 95 c C 3.157 177.160 174.090 -0.144 0.000 1.288 95 c CA 0.916 57.214 56.329 -0.052 0.000 1.722 95 c CB -1.250 41.280 42.510 0.033 0.000 2.017 95 c HN 0.676 nan 8.230 nan 0.000 0.488 96 A N 0.418 123.144 122.820 -0.157 0.000 1.940 96 A HA -0.199 4.124 4.320 0.004 0.000 0.219 96 A C 2.200 179.679 177.584 -0.176 0.000 1.176 96 A CA 1.877 53.796 52.037 -0.198 0.000 0.631 96 A CB -0.570 18.041 19.000 -0.650 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.446 97 K N -0.990 119.218 120.400 -0.319 0.000 2.057 97 K HA -0.166 4.157 4.320 0.004 0.000 0.207 97 K C 2.336 178.921 176.600 -0.025 0.000 1.049 97 K CA 1.491 57.584 56.287 -0.322 0.000 0.931 97 K CB -0.139 31.931 32.500 -0.717 0.000 0.714 97 K HN 0.358 nan 8.250 nan 0.000 0.440 98 R N 1.369 121.816 120.500 -0.087 0.000 2.081 98 R HA -0.103 4.240 4.340 0.004 0.000 0.235 98 R C 1.883 178.089 176.300 -0.158 0.000 1.131 98 R CA 1.409 57.487 56.100 -0.036 0.000 0.960 98 R CB -0.843 29.456 30.300 -0.002 0.000 0.856 98 R HN -0.040 nan 8.270 nan 0.000 0.436 99 V N 0.757 120.376 119.914 -0.491 0.000 2.287 99 V HA -0.252 3.871 4.120 0.004 0.000 0.248 99 V C 2.267 178.139 176.094 -0.370 0.000 1.053 99 V CA 1.971 63.705 62.300 -0.944 0.000 1.027 99 V CB -0.663 30.423 31.823 -1.228 0.000 0.646 99 V HN 0.483 nan 8.190 nan 0.000 0.447 100 V N -1.595 118.260 119.914 -0.099 0.000 3.305 100 V HA -0.015 4.108 4.120 0.004 0.000 0.269 100 V C 2.140 178.253 176.094 0.032 0.000 1.157 100 V CA 1.463 63.770 62.300 0.012 0.000 1.157 100 V CB -1.036 30.885 31.823 0.163 0.000 0.772 100 V HN 0.407 nan 8.190 nan 0.000 0.498 101 R N 0.158 120.693 120.500 0.058 0.000 2.307 101 R HA 0.065 4.408 4.340 0.004 0.000 0.199 101 R C 0.192 176.509 176.300 0.029 0.000 1.000 101 R CA 0.333 56.467 56.100 0.057 0.000 1.023 101 R CB -0.000 30.358 30.300 0.097 0.000 0.908 101 R HN 0.560 nan 8.270 nan 0.000 0.473 102 D N -0.292 120.122 120.400 0.023 0.000 2.329 102 D HA 0.065 4.707 4.640 0.004 0.000 0.246 102 D C -1.337 174.953 176.300 -0.017 0.000 1.111 102 D CA -2.006 52.010 54.000 0.026 0.000 0.941 102 D CB 1.007 41.849 40.800 0.071 0.000 1.169 102 D HN -0.110 nan 8.370 nan 0.000 0.441 103 P HA -0.230 nan 4.420 nan 0.000 0.218 103 P C 0.921 178.192 177.300 -0.050 0.000 1.150 103 P CA 1.420 64.500 63.100 -0.034 0.000 0.841 103 P CB 0.392 32.075 31.700 -0.027 0.000 0.784 104 Q N -0.845 118.920 119.800 -0.059 0.000 2.167 104 Q HA 0.043 4.386 4.340 0.004 0.000 0.202 104 Q C 1.523 177.456 176.000 -0.112 0.000 0.970 104 Q CA 0.918 56.677 55.803 -0.075 0.000 0.855 104 Q CB -0.409 28.280 28.738 -0.082 0.000 0.911 104 Q HN 0.301 nan 8.270 nan 0.000 0.438 105 G N 1.108 109.836 108.800 -0.121 0.000 2.550 105 G HA2 -0.374 3.589 3.960 0.004 0.000 0.277 105 G HA3 -0.374 3.589 3.960 0.004 0.000 0.277 105 G C 0.485 175.259 174.900 -0.211 0.000 1.190 105 G CA 0.144 45.148 45.100 -0.160 0.000 0.971 105 G HN 0.346 nan 8.290 nan 0.000 0.559 106 I N 1.772 122.113 120.570 -0.381 0.000 2.567 106 I HA 0.036 4.209 4.170 0.004 0.000 0.257 106 I C 2.614 178.520 176.117 -0.352 0.000 1.184 106 I CA 1.823 62.799 61.300 -0.539 0.000 1.451 106 I CB -0.264 36.982 38.000 -1.257 0.000 1.089 106 I HN 0.486 nan 8.210 nan 0.000 0.441 107 R N 0.249 120.586 120.500 -0.272 0.000 2.285 107 R HA -0.003 4.340 4.340 0.004 0.000 0.213 107 R C 2.212 178.543 176.300 0.052 0.000 1.068 107 R CA 0.776 56.888 56.100 0.020 0.000 1.004 107 R CB -0.432 29.891 30.300 0.038 0.000 0.873 107 R HN 0.445 nan 8.270 nan 0.000 0.467 108 A N 0.614 123.391 122.820 -0.072 0.000 2.024 108 A HA -0.131 4.191 4.320 0.004 0.000 0.220 108 A C 0.346 177.830 177.584 -0.167 0.000 1.164 108 A CA 0.657 52.566 52.037 -0.213 0.000 0.643 108 A CB -0.154 18.548 19.000 -0.496 0.000 0.806 108 A HN 0.288 nan 8.150 nan 0.000 0.451 109 W N -0.127 121.198 121.300 0.041 0.000 2.316 109 W HA 0.386 5.049 4.660 0.004 0.000 0.308 109 W C 0.588 177.199 176.519 0.153 0.000 1.106 109 W CA -0.791 56.620 57.345 0.110 0.000 1.262 109 W CB 1.251 30.788 29.460 0.129 0.000 1.233 109 W HN -0.043 nan 8.180 nan 0.000 0.447 110 V N 3.699 123.796 119.914 0.305 0.000 2.594 110 V HA -0.298 3.824 4.120 0.004 0.000 0.253 110 V C 2.251 178.458 176.094 0.188 0.000 1.069 110 V CA 2.373 64.798 62.300 0.207 0.000 1.082 110 V CB -0.920 30.980 31.823 0.129 0.000 0.680 110 V HN 0.720 nan 8.190 nan 0.000 0.469 111 A N -0.911 122.048 122.820 0.232 0.000 1.972 111 A HA -0.272 4.051 4.320 0.004 0.000 0.219 111 A C 1.925 179.564 177.584 0.092 0.000 1.169 111 A CA 1.769 53.887 52.037 0.135 0.000 0.635 111 A CB -0.795 18.321 19.000 0.193 0.000 0.810 111 A HN 0.749 nan 8.150 nan 0.000 0.446 112 W N 0.671 122.007 121.300 0.060 0.000 2.381 112 W HA -0.159 4.504 4.660 0.005 0.000 0.301 112 W C 2.263 178.765 176.519 -0.029 0.000 1.205 112 W CA 1.891 59.238 57.345 0.003 0.000 1.285 112 W CB -0.120 29.354 29.460 0.024 0.000 1.133 112 W HN 0.251 nan 8.180 nan 0.000 0.521 113 R N 0.185 120.715 120.500 0.051 0.000 2.073 113 R HA -0.180 4.162 4.340 0.004 0.000 0.234 113 R C 1.998 178.147 176.300 -0.251 0.000 1.134 113 R CA 1.992 58.015 56.100 -0.128 0.000 0.952 113 R CB -0.761 29.581 30.300 0.071 0.000 0.850 113 R HN 0.171 nan 8.270 nan 0.000 0.433 114 N N 0.145 118.734 118.700 -0.185 0.000 2.106 114 N HA -0.110 4.633 4.740 0.004 0.000 0.188 114 N C 1.385 176.686 175.510 -0.349 0.000 1.029 114 N CA 1.246 54.160 53.050 -0.226 0.000 0.848 114 N CB -0.018 38.357 38.487 -0.186 0.000 1.007 114 N HN 0.198 nan 8.380 nan 0.000 0.423 115 R N -0.824 119.401 120.500 -0.458 0.000 2.335 115 R HA 0.335 4.677 4.340 0.004 0.000 0.210 115 R C 1.151 177.184 176.300 -0.445 0.000 0.892 115 R CA 0.178 55.909 56.100 -0.615 0.000 1.048 115 R CB -0.306 29.234 30.300 -1.267 0.000 1.067 115 R HN 0.277 nan 8.270 nan 0.000 0.524 116 c N 0.103 118.374 118.600 -0.549 0.000 2.878 116 c HA 0.191 4.764 4.570 0.004 0.000 0.490 116 c C 1.223 174.868 174.090 -0.742 0.000 1.339 116 c CA -0.463 55.523 56.329 -0.572 0.000 2.353 116 c CB 0.065 42.149 42.510 -0.709 0.000 3.174 116 c HN 0.413 nan 8.230 nan 0.000 0.569 117 Q N 2.170 121.257 119.800 -1.188 0.000 2.286 117 Q HA 0.000 4.343 4.340 0.004 0.000 0.290 117 Q C 0.005 175.765 176.000 -0.401 0.000 1.049 117 Q CA 0.994 56.217 55.803 -0.967 0.000 0.923 117 Q CB -0.121 28.058 28.738 -0.931 0.000 1.183 117 Q HN 0.679 nan 8.270 nan 0.000 0.383 118 N N 1.628 120.197 118.700 -0.218 0.000 2.741 118 N HA -0.238 4.504 4.740 0.004 0.000 0.251 118 N C -1.013 174.443 175.510 -0.091 0.000 1.112 118 N CA 0.682 53.667 53.050 -0.108 0.000 0.750 118 N CB -0.460 37.971 38.487 -0.095 0.000 1.119 118 N HN 0.568 nan 8.380 nan 0.000 0.561 119 R N 0.171 120.614 120.500 -0.095 0.000 2.902 119 R HA 0.308 4.651 4.340 0.004 0.000 0.258 119 R C -0.703 175.602 176.300 0.009 0.000 1.071 119 R CA -0.871 55.201 56.100 -0.046 0.000 1.024 119 R CB 0.772 31.040 30.300 -0.052 0.000 1.184 119 R HN -0.042 nan 8.270 nan 0.000 0.492 120 D N 1.847 122.261 120.400 0.025 0.000 2.374 120 D HA 0.053 4.696 4.640 0.004 0.000 0.240 120 D C 0.771 177.123 176.300 0.086 0.000 1.229 120 D CA -0.212 53.813 54.000 0.042 0.000 0.895 120 D CB 1.095 41.906 40.800 0.018 0.000 1.046 120 D HN 0.384 nan 8.370 nan 0.000 0.498 121 V N 1.994 121.996 119.914 0.147 0.000 3.633 121 V HA 0.180 4.303 4.120 0.004 0.000 0.283 121 V C 1.955 178.200 176.094 0.251 0.000 1.305 121 V CA -0.002 62.481 62.300 0.306 0.000 1.153 121 V CB -0.529 31.501 31.823 0.344 0.000 0.950 121 V HN 0.296 nan 8.190 nan 0.000 0.432 122 R N 1.803 122.372 120.500 0.115 0.000 2.117 122 R HA -0.239 4.103 4.340 0.004 0.000 0.243 122 R C 2.457 178.779 176.300 0.036 0.000 1.143 122 R CA 2.254 58.401 56.100 0.079 0.000 0.968 122 R CB -0.432 29.894 30.300 0.043 0.000 0.863 122 R HN 0.894 nan 8.270 nan 0.000 0.444 123 Q N -0.320 119.439 119.800 -0.067 0.000 2.197 123 Q HA -0.229 4.114 4.340 0.004 0.000 0.207 123 Q C 1.195 177.096 176.000 -0.165 0.000 0.984 123 Q CA 1.779 57.479 55.803 -0.172 0.000 0.869 123 Q CB -0.517 28.034 28.738 -0.311 0.000 0.906 123 Q HN 0.430 nan 8.270 nan 0.000 0.426 124 Y N 1.046 121.396 120.300 0.083 0.000 2.352 124 Y HA -0.071 4.481 4.550 0.003 0.000 0.292 124 Y C 2.213 178.151 175.900 0.065 0.000 1.136 124 Y CA 1.154 59.311 58.100 0.096 0.000 1.227 124 Y CB 0.206 38.748 38.460 0.135 0.000 0.991 124 Y HN 0.265 nan 8.280 nan 0.000 0.545 125 V N -3.831 116.187 119.914 0.174 0.000 3.477 125 V HA 0.233 4.356 4.120 0.004 0.000 0.297 125 V C 0.288 176.418 176.094 0.061 0.000 1.433 125 V CA -0.385 61.980 62.300 0.108 0.000 1.052 125 V CB -0.089 31.801 31.823 0.112 0.000 0.895 125 V HN -0.076 nan 8.190 nan 0.000 0.438 126 Q N 2.007 121.833 119.800 0.044 0.000 2.274 126 Q HA 0.405 4.748 4.340 0.004 0.000 0.280 126 Q C 1.435 177.445 176.000 0.017 0.000 1.047 126 Q CA 1.369 57.186 55.803 0.023 0.000 0.907 126 Q CB 0.519 29.261 28.738 0.007 0.000 1.171 126 Q HN 1.015 nan 8.270 nan 0.000 0.381 127 G N 1.885 110.694 108.800 0.015 0.000 2.179 127 G HA2 -0.324 3.639 3.960 0.004 0.000 0.260 127 G HA3 -0.324 3.639 3.960 0.004 0.000 0.260 127 G C 0.780 175.687 174.900 0.011 0.000 0.977 127 G CA 0.237 45.343 45.100 0.011 0.000 0.641 127 G HN 0.664 nan 8.290 nan 0.000 0.533 128 c N 0.632 119.240 118.600 0.015 0.000 2.618 128 c HA 0.526 5.098 4.570 0.004 0.000 0.264 128 c C 2.329 176.425 174.090 0.010 0.000 1.334 128 c CA 0.617 56.952 56.329 0.010 0.000 1.731 128 c CB -0.979 41.537 42.510 0.010 0.000 1.852 128 c HN 2.086 nan 8.230 nan 0.000 0.566 129 G N 1.239 110.047 108.800 0.013 0.000 2.198 129 G HA2 -0.154 3.809 3.960 0.004 0.000 0.257 129 G HA3 -0.154 3.809 3.960 0.004 0.000 0.257 129 G C 0.022 174.931 174.900 0.014 0.000 1.042 129 G CA 0.600 45.708 45.100 0.013 0.000 0.791 129 G HN 0.935 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.926 119.914 0.020 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.314 62.300 0.023 0.000 1.235 130 V CB 0.000 31.838 31.823 0.025 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556