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 3fe0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN 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 0.000 176.567 176.600 -0.055 0.000 0.988 1 K CA 0.000 56.224 56.287 -0.105 0.000 0.838 1 K CB 0.000 32.353 32.500 -0.245 0.000 1.064 2 V N 5.082 124.957 119.914 -0.065 0.000 2.311 2 V HA 0.402 4.535 4.120 0.021 0.000 0.275 2 V C -0.277 175.821 176.094 0.007 0.000 1.022 2 V CA -0.569 61.753 62.300 0.037 0.000 0.830 2 V CB 0.233 32.078 31.823 0.037 0.000 1.012 2 V HN 0.557 nan 8.190 nan 0.000 0.452 3 F N 2.783 122.739 119.950 0.010 0.000 2.459 3 F HA 0.251 4.789 4.527 0.018 0.000 0.346 3 F C 0.980 176.739 175.800 -0.069 0.000 1.128 3 F CA 0.211 58.177 58.000 -0.056 0.000 1.268 3 F CB 0.590 39.508 39.000 -0.136 0.000 1.161 3 F HN 0.428 nan 8.300 nan 0.000 0.583 4 E N 3.342 123.598 120.200 0.093 0.000 2.313 4 E HA 0.113 4.475 4.350 0.021 0.000 0.272 4 E C 1.125 177.669 176.600 -0.093 0.000 1.038 4 E CA -0.383 56.030 56.400 0.020 0.000 0.863 4 E CB 1.058 30.762 29.700 0.008 0.000 1.060 4 E HN 0.728 nan 8.360 nan 0.000 0.402 5 R N 2.881 123.289 120.500 -0.154 0.000 2.143 5 R HA -0.225 4.128 4.340 0.021 0.000 0.239 5 R C 1.983 178.170 176.300 -0.188 0.000 1.126 5 R CA 2.727 58.653 56.100 -0.290 0.000 0.927 5 R CB -0.626 29.641 30.300 -0.055 0.000 0.860 5 R HN 0.679 nan 8.270 nan 0.000 0.433 6 c N 0.514 119.069 118.600 -0.074 0.000 2.432 6 c HA -0.025 4.557 4.570 0.021 0.000 0.280 6 c C 2.544 176.615 174.090 -0.031 0.000 1.353 6 c CA 0.723 57.028 56.329 -0.041 0.000 1.766 6 c CB -0.871 41.631 42.510 -0.013 0.000 1.924 6 c HN 0.666 nan 8.230 nan 0.000 0.509 7 E N 0.732 120.928 120.200 -0.007 0.000 2.077 7 E HA -0.234 4.129 4.350 0.021 0.000 0.193 7 E C 2.064 178.698 176.600 0.058 0.000 0.989 7 E CA 1.119 57.555 56.400 0.059 0.000 0.800 7 E CB -0.187 29.583 29.700 0.116 0.000 0.746 7 E HN 0.509 nan 8.360 nan 0.000 0.452 8 L N 0.937 122.133 121.223 -0.045 0.000 2.056 8 L HA -0.046 4.306 4.340 0.021 0.000 0.207 8 L C 2.308 179.039 176.870 -0.231 0.000 1.078 8 L CA 2.087 56.730 54.840 -0.328 0.000 0.749 8 L CB -0.722 40.980 42.059 -0.595 0.000 0.901 8 L HN 0.186 nan 8.230 nan 0.000 0.433 9 A N -0.282 122.449 122.820 -0.148 0.000 1.883 9 A HA -0.241 4.092 4.320 0.021 0.000 0.217 9 A C 2.434 179.989 177.584 -0.049 0.000 1.186 9 A CA 1.971 53.966 52.037 -0.071 0.000 0.624 9 A CB -0.568 18.416 19.000 -0.027 0.000 0.822 9 A HN 0.510 nan 8.150 nan 0.000 0.444 10 R N -1.177 119.300 120.500 -0.038 0.000 2.092 10 R HA -0.062 4.290 4.340 0.021 0.000 0.231 10 R C 2.232 178.513 176.300 -0.032 0.000 1.119 10 R CA 1.645 57.732 56.100 -0.021 0.000 0.970 10 R CB -0.620 29.677 30.300 -0.004 0.000 0.864 10 R HN 0.537 nan 8.270 nan 0.000 0.440 11 T N 1.643 116.168 114.554 -0.048 0.000 2.737 11 T HA -0.055 4.308 4.350 0.021 0.000 0.265 11 T C 1.876 176.516 174.700 -0.100 0.000 1.038 11 T CA 0.955 63.021 62.100 -0.057 0.000 1.144 11 T CB -0.091 68.741 68.868 -0.059 0.000 0.866 11 T HN 0.125 nan 8.240 nan 0.000 0.434 12 L N 0.649 121.790 121.223 -0.138 0.000 2.093 12 L HA -0.058 4.295 4.340 0.021 0.000 0.208 12 L C 2.690 179.490 176.870 -0.117 0.000 1.085 12 L CA 1.249 55.997 54.840 -0.155 0.000 0.755 12 L CB -0.457 41.511 42.059 -0.151 0.000 0.904 12 L HN 0.219 nan 8.230 nan 0.000 0.435 13 K N 0.497 120.859 120.400 -0.064 0.000 2.057 13 K HA -0.208 4.124 4.320 0.021 0.000 0.206 13 K C 2.332 178.910 176.600 -0.037 0.000 1.050 13 K CA 1.201 57.468 56.287 -0.032 0.000 0.935 13 K CB 0.010 32.506 32.500 -0.006 0.000 0.715 13 K HN 0.095 nan 8.250 nan 0.000 0.439 14 R N 0.452 120.928 120.500 -0.041 0.000 2.148 14 R HA -0.022 4.331 4.340 0.021 0.000 0.227 14 R C 1.721 177.991 176.300 -0.050 0.000 1.103 14 R CA 0.913 56.993 56.100 -0.034 0.000 0.983 14 R CB -0.020 30.265 30.300 -0.026 0.000 0.874 14 R HN 0.228 nan 8.270 nan 0.000 0.451 15 L N -0.196 120.978 121.223 -0.081 0.000 2.612 15 L HA 0.188 4.540 4.340 0.021 0.000 0.230 15 L C 0.865 177.653 176.870 -0.137 0.000 1.140 15 L CA 0.430 55.204 54.840 -0.111 0.000 0.896 15 L CB 0.338 42.311 42.059 -0.143 0.000 1.065 15 L HN 0.488 nan 8.230 nan 0.000 0.447 16 G N -0.303 108.440 108.800 -0.095 0.000 2.176 16 G HA2 -0.285 3.687 3.960 0.021 0.000 0.252 16 G HA3 -0.285 3.687 3.960 0.021 0.000 0.252 16 G C 0.776 175.627 174.900 -0.080 0.000 1.024 16 G CA 0.206 45.270 45.100 -0.060 0.000 0.755 16 G HN 0.149 nan 8.290 nan 0.000 0.507 17 M N 0.010 119.514 119.600 -0.159 0.000 2.447 17 M HA 0.130 4.623 4.480 0.021 0.000 0.264 17 M C 0.915 177.274 176.300 0.097 0.000 1.095 17 M CA 0.276 55.430 55.300 -0.242 0.000 1.125 17 M CB -0.511 31.710 32.600 -0.632 0.000 1.389 17 M HN 0.273 nan 8.290 nan 0.000 0.459 18 D N 1.095 121.559 120.400 0.107 0.000 2.349 18 D HA 0.318 4.971 4.640 0.021 0.000 0.266 18 D C 1.154 177.562 176.300 0.181 0.000 1.293 18 D CA 1.229 55.332 54.000 0.172 0.000 0.926 18 D CB 0.104 40.967 40.800 0.105 0.000 1.090 18 D HN 0.564 nan 8.370 nan 0.000 0.502 19 G N 3.573 112.507 108.800 0.223 0.000 2.157 19 G HA2 -0.325 3.648 3.960 0.021 0.000 0.248 19 G HA3 -0.325 3.648 3.960 0.021 0.000 0.248 19 G C 0.216 175.217 174.900 0.168 0.000 0.979 19 G CA 0.102 45.294 45.100 0.153 0.000 0.650 19 G HN 0.584 nan 8.290 nan 0.000 0.529 20 Y N 2.411 122.816 120.300 0.174 0.000 2.569 20 Y HA 0.388 4.951 4.550 0.021 0.000 0.332 20 Y C 1.492 177.473 175.900 0.135 0.000 1.120 20 Y CA 0.317 58.506 58.100 0.147 0.000 1.416 20 Y CB 0.371 38.927 38.460 0.160 0.000 1.210 20 Y HN 0.328 nan 8.280 nan 0.000 0.528 21 R N 4.017 124.252 120.500 -0.441 0.000 3.627 21 R HA -0.210 4.143 4.340 0.021 0.000 0.281 21 R C 0.996 177.221 176.300 -0.124 0.000 1.140 21 R CA 0.968 56.891 56.100 -0.295 0.000 0.761 21 R CB -2.249 27.899 30.300 -0.253 0.000 1.181 21 R HN 1.433 nan 8.270 nan 0.000 0.472 22 G N -0.560 108.195 108.800 -0.076 0.000 2.162 22 G HA2 -0.327 3.646 3.960 0.021 0.000 0.260 22 G HA3 -0.327 3.646 3.960 0.021 0.000 0.260 22 G C 0.254 175.125 174.900 -0.048 0.000 0.976 22 G CA 0.357 45.428 45.100 -0.048 0.000 0.655 22 G HN 0.418 nan 8.290 nan 0.000 0.533 23 I N 2.444 122.994 120.570 -0.033 0.000 2.304 23 I HA 0.396 4.578 4.170 0.021 0.000 0.291 23 I C 1.169 177.285 176.117 -0.002 0.000 1.018 23 I CA -0.267 60.945 61.300 -0.147 0.000 1.260 23 I CB 1.498 39.223 38.000 -0.459 0.000 1.390 23 I HN 0.316 nan 8.210 nan 0.000 0.475 24 S N 5.601 121.295 115.700 -0.009 0.000 2.584 24 S HA 0.100 4.583 4.470 0.021 0.000 0.270 24 S C 0.963 175.668 174.600 0.175 0.000 1.346 24 S CA -0.665 57.591 58.200 0.092 0.000 1.018 24 S CB 1.232 64.479 63.200 0.080 0.000 0.899 24 S HN 0.615 nan 8.310 nan 0.000 0.542 25 L N 2.345 123.710 121.223 0.236 0.000 2.042 25 L HA 0.006 4.359 4.340 0.021 0.000 0.210 25 L C 2.616 179.628 176.870 0.237 0.000 1.076 25 L CA 2.407 57.420 54.840 0.289 0.000 0.749 25 L CB -1.581 40.584 42.059 0.175 0.000 0.893 25 L HN 0.962 nan 8.230 nan 0.000 0.432 26 A N -0.758 122.168 122.820 0.177 0.000 1.978 26 A HA -0.219 4.113 4.320 0.021 0.000 0.220 26 A C 2.135 179.799 177.584 0.133 0.000 1.170 26 A CA 1.843 53.990 52.037 0.183 0.000 0.636 26 A CB -0.722 18.394 19.000 0.194 0.000 0.810 26 A HN 0.632 nan 8.150 nan 0.000 0.448 27 N N -1.197 117.561 118.700 0.096 0.000 2.216 27 N HA -0.151 4.602 4.740 0.021 0.000 0.183 27 N C 1.603 177.105 175.510 -0.012 0.000 1.017 27 N CA 1.282 54.373 53.050 0.070 0.000 0.861 27 N CB -0.336 38.153 38.487 0.003 0.000 0.986 27 N HN 0.773 nan 8.380 nan 0.000 0.428 28 W N 1.183 122.488 121.300 0.008 0.000 2.388 28 W HA 0.017 4.689 4.660 0.019 0.000 0.294 28 W C 2.406 178.940 176.519 0.026 0.000 1.212 28 W CA 0.192 57.514 57.345 -0.039 0.000 1.271 28 W CB -0.119 29.311 29.460 -0.049 0.000 1.126 28 W HN -0.001 nan 8.180 nan 0.000 0.535 29 M N -0.847 118.895 119.600 0.238 0.000 2.117 29 M HA -0.193 4.300 4.480 0.021 0.000 0.262 29 M C 2.214 178.476 176.300 -0.064 0.000 1.065 29 M CA 1.229 56.616 55.300 0.145 0.000 1.114 29 M CB -1.942 30.753 32.600 0.158 0.000 1.361 29 M HN 0.197 nan 8.290 nan 0.000 0.408 30 c N 0.672 119.053 118.600 -0.366 0.000 2.429 30 c HA -0.162 4.420 4.570 0.021 0.000 0.277 30 c C 2.823 176.868 174.090 -0.075 0.000 1.262 30 c CA 0.884 56.812 56.329 -0.668 0.000 1.733 30 c CB -1.254 40.947 42.510 -0.515 0.000 2.010 30 c HN 0.525 nan 8.230 nan 0.000 0.483 31 L N 2.072 123.333 121.223 0.065 0.000 1.994 31 L HA 0.043 4.396 4.340 0.021 0.000 0.208 31 L C 2.672 179.588 176.870 0.077 0.000 1.071 31 L CA 2.712 57.608 54.840 0.093 0.000 0.745 31 L CB -1.031 40.992 42.059 -0.059 0.000 0.892 31 L HN 0.345 nan 8.230 nan 0.000 0.431 32 A N -0.642 122.261 122.820 0.137 0.000 1.933 32 A HA -0.261 4.072 4.320 0.021 0.000 0.218 32 A C 2.327 179.844 177.584 -0.112 0.000 1.175 32 A CA 1.980 54.056 52.037 0.065 0.000 0.628 32 A CB -0.645 18.423 19.000 0.113 0.000 0.814 32 A HN 0.472 nan 8.150 nan 0.000 0.444 33 K N -0.694 119.560 120.400 -0.244 0.000 2.002 33 K HA -0.173 4.159 4.320 0.021 0.000 0.209 33 K C 1.548 177.786 176.600 -0.604 0.000 1.048 33 K CA 1.979 57.813 56.287 -0.755 0.000 0.930 33 K CB -0.612 31.483 32.500 -0.675 0.000 0.714 33 K HN 0.649 nan 8.250 nan 0.000 0.438 34 W N 0.955 122.169 121.300 -0.144 0.000 2.584 34 W HA 0.058 4.726 4.660 0.014 0.000 0.264 34 W C 2.033 178.525 176.519 -0.046 0.000 1.264 34 W CA 0.144 57.443 57.345 -0.077 0.000 1.306 34 W CB 0.244 29.677 29.460 -0.045 0.000 1.110 34 W HN 0.101 nan 8.180 nan 0.000 0.606 35 E N -0.313 119.965 120.200 0.129 0.000 2.076 35 E HA -0.093 4.269 4.350 0.021 0.000 0.190 35 E C 1.938 178.569 176.600 0.053 0.000 0.979 35 E CA 1.757 58.223 56.400 0.110 0.000 0.807 35 E CB -0.337 29.414 29.700 0.086 0.000 0.761 35 E HN 0.309 nan 8.360 nan 0.000 0.454 36 S N -2.369 113.313 115.700 -0.030 0.000 2.817 36 S HA 0.313 4.796 4.470 0.021 0.000 0.262 36 S C 1.273 175.809 174.600 -0.108 0.000 1.051 36 S CA 0.460 58.635 58.200 -0.042 0.000 1.185 36 S CB 1.003 64.186 63.200 -0.028 0.000 1.152 36 S HN 0.231 nan 8.310 nan 0.000 0.653 37 G N 1.386 110.031 108.800 -0.259 0.000 2.221 37 G HA2 -0.295 3.678 3.960 0.021 0.000 0.265 37 G HA3 -0.295 3.678 3.960 0.021 0.000 0.265 37 G C 0.248 174.981 174.900 -0.278 0.000 1.041 37 G CA 0.090 44.953 45.100 -0.396 0.000 0.807 37 G HN 0.929 nan 8.290 nan 0.000 0.502 38 Y N -3.037 117.221 120.300 -0.070 0.000 4.272 38 Y HA -0.188 4.377 4.550 0.024 0.000 0.232 38 Y C 0.804 176.729 175.900 0.043 0.000 1.149 38 Y CA 0.407 58.485 58.100 -0.037 0.000 1.961 38 Y CB -2.223 36.250 38.460 0.021 0.000 1.611 38 Y HN 0.672 nan 8.280 nan 0.000 0.682 39 N N 0.781 119.547 118.700 0.109 0.000 2.444 39 N HA 0.296 5.049 4.740 0.021 0.000 0.262 39 N C 1.013 176.565 175.510 0.070 0.000 0.974 39 N CA 0.384 53.489 53.050 0.091 0.000 0.933 39 N CB 1.186 39.699 38.487 0.043 0.000 1.137 39 N HN 0.240 nan 8.380 nan 0.000 0.498 40 T N 0.998 115.611 114.554 0.099 0.000 3.035 40 T HA 0.014 4.377 4.350 0.021 0.000 0.268 40 T C 1.325 176.070 174.700 0.075 0.000 1.109 40 T CA 0.925 63.073 62.100 0.080 0.000 1.119 40 T CB 0.022 68.959 68.868 0.114 0.000 0.900 40 T HN 0.449 nan 8.240 nan 0.000 0.503 41 R N 0.951 121.491 120.500 0.065 0.000 2.300 41 R HA 0.476 4.828 4.340 0.021 0.000 0.199 41 R C 0.997 177.338 176.300 0.069 0.000 0.920 41 R CA 0.102 56.242 56.100 0.068 0.000 1.046 41 R CB -0.013 30.316 30.300 0.047 0.000 0.984 41 R HN 0.456 nan 8.270 nan 0.000 0.493 42 A N 1.405 124.260 122.820 0.059 0.000 2.546 42 A HA 0.144 4.477 4.320 0.021 0.000 0.243 42 A C -0.172 177.440 177.584 0.047 0.000 1.063 42 A CA 0.757 52.822 52.037 0.047 0.000 0.757 42 A CB 0.301 19.325 19.000 0.040 0.000 0.991 42 A HN 0.084 nan 8.150 nan 0.000 0.503 43 T N 2.341 116.902 114.554 0.011 0.000 2.971 43 T HA 0.486 4.849 4.350 0.021 0.000 0.304 43 T C -0.785 173.887 174.700 -0.047 0.000 1.038 43 T CA -0.545 61.514 62.100 -0.069 0.000 1.007 43 T CB 1.226 70.043 68.868 -0.084 0.000 1.055 43 T HN 0.767 nan 8.240 nan 0.000 0.451 44 N N 1.551 120.209 118.700 -0.070 0.000 2.461 44 N HA 0.392 5.144 4.740 0.021 0.000 0.284 44 N C -1.685 173.835 175.510 0.017 0.000 1.049 44 N CA -0.616 52.434 53.050 0.001 0.000 0.889 44 N CB 0.858 39.360 38.487 0.025 0.000 1.365 44 N HN 0.580 nan 8.380 nan 0.000 0.499 45 Y N 3.351 123.612 120.300 -0.066 0.000 2.316 45 Y HA 0.394 4.950 4.550 0.009 0.000 0.331 45 Y C -0.487 175.403 175.900 -0.017 0.000 1.083 45 Y CA -0.554 57.515 58.100 -0.051 0.000 1.206 45 Y CB 0.623 39.062 38.460 -0.036 0.000 1.195 45 Y HN 0.493 nan 8.280 nan 0.000 0.497 46 N N 6.073 124.412 118.700 -0.602 0.000 2.678 46 N HA 0.223 4.976 4.740 0.021 0.000 0.231 46 N C 0.532 175.565 175.510 -0.794 0.000 1.038 46 N CA 0.342 53.103 53.050 -0.481 0.000 0.932 46 N CB 1.567 39.906 38.487 -0.246 0.000 1.176 46 N HN 0.873 nan 8.380 nan 0.000 0.511 47 A N 1.981 124.422 122.820 -0.633 0.000 2.024 47 A HA -0.095 4.237 4.320 0.021 0.000 0.220 47 A C 2.089 179.553 177.584 -0.199 0.000 1.164 47 A CA 1.870 53.677 52.037 -0.384 0.000 0.643 47 A CB -0.559 18.413 19.000 -0.047 0.000 0.806 47 A HN 0.597 nan 8.150 nan 0.000 0.451 48 G N 0.384 109.084 108.800 -0.166 0.000 2.422 48 G HA2 -0.169 3.804 3.960 0.021 0.000 0.218 48 G HA3 -0.169 3.804 3.960 0.021 0.000 0.218 48 G C 0.877 175.726 174.900 -0.085 0.000 1.146 48 G CA 1.464 46.509 45.100 -0.092 0.000 0.769 48 G HN 0.738 nan 8.290 nan 0.000 0.547 49 D N -2.742 117.584 120.400 -0.124 0.000 2.527 49 D HA 0.136 4.788 4.640 0.021 0.000 0.224 49 D C 1.133 177.379 176.300 -0.090 0.000 1.217 49 D CA -0.586 53.362 54.000 -0.088 0.000 0.819 49 D CB -0.088 40.671 40.800 -0.068 0.000 1.061 49 D HN 0.247 nan 8.370 nan 0.000 0.515 50 R N -0.416 119.999 120.500 -0.142 0.000 3.951 50 R HA -0.147 4.206 4.340 0.021 0.000 0.352 50 R C -0.253 176.064 176.300 0.030 0.000 1.178 50 R CA 1.043 57.128 56.100 -0.024 0.000 0.949 50 R CB -2.780 27.565 30.300 0.074 0.000 1.452 50 R HN 0.508 nan 8.270 nan 0.000 0.540 51 S N -0.733 114.917 115.700 -0.084 0.000 2.690 51 S HA 0.714 5.197 4.470 0.021 0.000 0.291 51 S C 0.117 174.728 174.600 0.019 0.000 1.138 51 S CA -0.509 57.694 58.200 0.006 0.000 1.013 51 S CB 2.744 65.931 63.200 -0.022 0.000 1.053 51 S HN 0.101 nan 8.310 nan 0.000 0.539 52 T N 1.569 116.187 114.554 0.107 0.000 2.893 52 T HA 0.482 4.845 4.350 0.021 0.000 0.293 52 T C -1.644 173.029 174.700 -0.045 0.000 1.027 52 T CA -0.723 61.375 62.100 -0.003 0.000 0.988 52 T CB 1.385 70.189 68.868 -0.106 0.000 1.043 52 T HN 0.635 nan 8.240 nan 0.000 0.461 53 D N 1.702 122.038 120.400 -0.106 0.000 2.198 53 D HA 0.387 5.039 4.640 0.021 0.000 0.245 53 D C -0.905 175.336 176.300 -0.098 0.000 1.079 53 D CA -0.014 54.014 54.000 0.047 0.000 0.854 53 D CB 1.183 42.055 40.800 0.119 0.000 1.148 53 D HN 0.423 nan 8.370 nan 0.000 0.456 54 Y N 0.308 120.721 120.300 0.188 0.000 2.409 54 Y HA 0.495 5.063 4.550 0.030 0.000 0.343 54 Y C 1.172 177.163 175.900 0.150 0.000 0.973 54 Y CA -0.337 57.855 58.100 0.154 0.000 1.064 54 Y CB 2.133 40.679 38.460 0.144 0.000 1.207 54 Y HN 0.644 nan 8.280 nan 0.000 0.452 55 G N 1.946 110.901 108.800 0.259 0.000 2.693 55 G HA2 -0.307 3.665 3.960 0.021 0.000 0.226 55 G HA3 -0.307 3.665 3.960 0.021 0.000 0.226 55 G C 0.665 175.603 174.900 0.063 0.000 1.354 55 G CA -0.007 45.185 45.100 0.154 0.000 0.873 55 G HN 0.875 nan 8.290 nan 0.000 0.562 56 I N -0.912 119.617 120.570 -0.069 0.000 2.335 56 I HA -0.019 4.163 4.170 0.021 0.000 0.251 56 I C 1.981 177.892 176.117 -0.343 0.000 1.129 56 I CA 1.853 62.994 61.300 -0.265 0.000 1.402 56 I CB -0.143 37.570 38.000 -0.478 0.000 1.069 56 I HN 0.378 nan 8.210 nan 0.000 0.424 57 F N 0.525 120.505 119.950 0.049 0.000 2.695 57 F HA 0.227 4.766 4.527 0.022 0.000 0.303 57 F C 0.710 176.612 175.800 0.169 0.000 1.091 57 F CA -0.441 57.558 58.000 -0.002 0.000 1.300 57 F CB -0.168 38.822 39.000 -0.016 0.000 1.071 57 F HN -0.013 nan 8.300 nan 0.000 0.578 58 Q N 1.077 121.077 119.800 0.333 0.000 2.453 58 Q HA -0.204 4.149 4.340 0.021 0.000 0.330 58 Q C -0.264 176.035 176.000 0.500 0.000 1.417 58 Q CA 0.561 56.575 55.803 0.352 0.000 0.902 58 Q CB -1.848 27.065 28.738 0.292 0.000 1.154 58 Q HN 0.463 nan 8.270 nan 0.000 0.395 59 I N 1.149 122.015 120.570 0.493 0.000 2.416 59 I HA 0.073 4.256 4.170 0.021 0.000 0.288 59 I C 1.312 177.716 176.117 0.478 0.000 1.051 59 I CA -0.033 61.552 61.300 0.474 0.000 1.375 59 I CB 0.579 38.816 38.000 0.396 0.000 1.407 59 I HN 0.175 nan 8.210 nan 0.000 0.516 60 N N 3.856 122.859 118.700 0.505 0.000 2.530 60 N HA -0.009 4.744 4.740 0.021 0.000 0.273 60 N C 0.999 176.744 175.510 0.393 0.000 1.173 60 N CA -0.030 53.278 53.050 0.429 0.000 0.967 60 N CB 1.205 39.918 38.487 0.376 0.000 1.109 60 N HN 0.705 nan 8.380 nan 0.000 0.453 61 S N 3.067 118.948 115.700 0.303 0.000 2.561 61 S HA -0.054 4.428 4.470 0.021 0.000 0.225 61 S C 1.656 176.264 174.600 0.013 0.000 0.977 61 S CA 0.250 58.577 58.200 0.212 0.000 0.926 61 S CB 0.083 63.469 63.200 0.310 0.000 0.769 61 S HN 0.705 nan 8.310 nan 0.000 0.533 62 R N -0.289 120.141 120.500 -0.117 0.000 2.100 62 R HA 0.096 4.449 4.340 0.021 0.000 0.220 62 R C 1.095 177.020 176.300 -0.625 0.000 1.091 62 R CA 1.193 57.041 56.100 -0.420 0.000 0.986 62 R CB -0.110 29.801 30.300 -0.648 0.000 0.888 62 R HN 0.541 nan 8.270 nan 0.000 0.444 63 Y N -2.860 117.235 120.300 -0.342 0.000 2.535 63 Y HA 0.187 4.749 4.550 0.020 0.000 0.264 63 Y C 1.080 176.483 175.900 -0.828 0.000 1.087 63 Y CA -0.274 57.384 58.100 -0.737 0.000 1.285 63 Y CB 0.112 37.842 38.460 -1.217 0.000 1.200 63 Y HN 0.035 nan 8.280 nan 0.000 0.514 64 W N -0.610 120.781 121.300 0.150 0.000 2.728 64 W HA 0.264 4.935 4.660 0.018 0.000 0.270 64 W C 0.534 177.092 176.519 0.065 0.000 1.150 64 W CA 0.083 57.492 57.345 0.106 0.000 1.518 64 W CB -0.137 29.394 29.460 0.118 0.000 1.069 64 W HN -0.067 nan 8.180 nan 0.000 0.590 65 c N 0.096 118.843 118.600 0.246 0.000 2.848 65 c HA 0.699 5.282 4.570 0.021 0.000 0.317 65 c C -0.447 173.658 174.090 0.026 0.000 1.260 65 c CA -1.258 55.138 56.329 0.111 0.000 1.656 65 c CB 0.912 43.467 42.510 0.075 0.000 2.174 65 c HN 0.223 nan 8.230 nan 0.000 0.479 66 N N 0.850 119.535 118.700 -0.024 0.000 2.419 66 N HA 0.451 5.203 4.740 0.021 0.000 0.277 66 N C 0.039 175.514 175.510 -0.058 0.000 1.006 66 N CA -0.111 52.916 53.050 -0.038 0.000 0.923 66 N CB 1.085 39.544 38.487 -0.046 0.000 1.140 66 N HN 0.866 nan 8.380 nan 0.000 0.488 67 D N 2.053 122.439 120.400 -0.022 0.000 2.469 67 D HA 0.201 4.853 4.640 0.021 0.000 0.213 67 D C 1.166 177.478 176.300 0.020 0.000 1.135 67 D CA 0.295 54.290 54.000 -0.007 0.000 0.834 67 D CB -0.299 40.546 40.800 0.076 0.000 1.009 67 D HN 0.689 nan 8.370 nan 0.000 0.507 68 G N 1.965 110.769 108.800 0.007 0.000 2.302 68 G HA2 -0.424 3.549 3.960 0.021 0.000 0.263 68 G HA3 -0.424 3.549 3.960 0.021 0.000 0.263 68 G C 0.943 175.852 174.900 0.016 0.000 0.995 68 G CA 0.868 45.971 45.100 0.005 0.000 0.622 68 G HN 0.631 nan 8.290 nan 0.000 0.538 69 K N -0.207 120.216 120.400 0.038 0.000 2.387 69 K HA 0.396 4.728 4.320 0.021 0.000 0.203 69 K C -0.025 176.608 176.600 0.056 0.000 1.030 69 K CA 0.311 56.624 56.287 0.044 0.000 1.099 69 K CB 0.536 33.068 32.500 0.052 0.000 0.863 69 K HN 0.184 nan 8.250 nan 0.000 0.529 70 T N 3.953 118.532 114.554 0.042 0.000 2.743 70 T HA 0.318 4.681 4.350 0.021 0.000 0.292 70 T C -2.637 172.049 174.700 -0.023 0.000 0.972 70 T CA -1.620 60.494 62.100 0.024 0.000 0.967 70 T CB 1.483 70.364 68.868 0.022 0.000 0.926 70 T HN 0.049 nan 8.240 nan 0.000 0.459 71 P HA 0.319 nan 4.420 nan 0.000 0.271 71 P C 0.981 178.229 177.300 -0.087 0.000 1.216 71 P CA 0.331 63.403 63.100 -0.046 0.000 0.776 71 P CB 0.388 32.069 31.700 -0.032 0.000 0.881 72 G N 1.578 110.327 108.800 -0.086 0.000 2.160 72 G HA2 -0.144 3.829 3.960 0.021 0.000 0.251 72 G HA3 -0.144 3.829 3.960 0.021 0.000 0.251 72 G C 0.443 175.244 174.900 -0.165 0.000 1.008 72 G CA -0.061 44.971 45.100 -0.115 0.000 0.724 72 G HN 0.856 nan 8.290 nan 0.000 0.514 73 A N -0.876 121.859 122.820 -0.143 0.000 2.511 73 A HA 0.618 4.950 4.320 0.021 0.000 0.242 73 A C 1.424 178.918 177.584 -0.151 0.000 1.069 73 A CA 0.775 52.715 52.037 -0.162 0.000 0.763 73 A CB 0.783 19.721 19.000 -0.104 0.000 1.001 73 A HN 1.026 nan 8.150 nan 0.000 0.498 74 V N 1.877 121.683 119.914 -0.179 0.000 2.922 74 V HA 0.029 4.161 4.120 0.021 0.000 0.242 74 V C 1.019 177.023 176.094 -0.151 0.000 1.094 74 V CA 0.885 63.097 62.300 -0.147 0.000 1.106 74 V CB -1.146 30.593 31.823 -0.141 0.000 0.799 74 V HN 1.082 nan 8.190 nan 0.000 0.474 75 N N 0.425 119.041 118.700 -0.139 0.000 2.708 75 N HA -0.239 4.514 4.740 0.021 0.000 0.255 75 N C 0.716 176.152 175.510 -0.124 0.000 1.046 75 N CA 0.792 53.776 53.050 -0.111 0.000 0.715 75 N CB -0.932 37.463 38.487 -0.153 0.000 0.895 75 N HN 0.526 nan 8.380 nan 0.000 0.545 76 A N -0.538 122.283 122.820 0.002 0.000 2.019 76 A HA -0.091 4.242 4.320 0.021 0.000 0.219 76 A C 2.326 180.147 177.584 0.395 0.000 1.164 76 A CA 1.451 53.588 52.037 0.167 0.000 0.644 76 A CB -0.371 18.721 19.000 0.153 0.000 0.805 76 A HN 0.694 nan 8.150 nan 0.000 0.449 77 c N -1.914 116.909 118.600 0.372 0.000 2.562 77 c HA 0.202 4.784 4.570 0.021 0.000 0.266 77 c C 0.615 174.913 174.090 0.347 0.000 1.382 77 c CA 0.075 56.610 56.329 0.344 0.000 1.742 77 c CB -1.723 40.954 42.510 0.279 0.000 1.812 77 c HN 0.792 nan 8.230 nan 0.000 0.559 78 H N -0.688 118.436 119.070 0.090 0.000 2.677 78 H HA -0.133 4.436 4.556 0.021 0.000 0.321 78 H C -0.508 174.846 175.328 0.044 0.000 1.171 78 H CA 0.712 56.793 56.048 0.054 0.000 1.139 78 H CB -1.763 28.027 29.762 0.045 0.000 1.515 78 H HN 0.464 nan 8.280 nan 0.000 0.423 79 L N -0.519 120.768 121.223 0.107 0.000 2.434 79 L HA 0.439 4.791 4.340 0.021 0.000 0.260 79 L C 0.289 177.169 176.870 0.017 0.000 0.983 79 L CA -0.937 53.943 54.840 0.067 0.000 0.820 79 L CB 2.216 44.321 42.059 0.077 0.000 1.361 79 L HN 0.222 nan 8.230 nan 0.000 0.410 80 S N -0.178 115.518 115.700 -0.008 0.000 2.565 80 S HA 0.079 4.562 4.470 0.021 0.000 0.276 80 S C 1.085 175.623 174.600 -0.103 0.000 1.326 80 S CA -0.651 57.519 58.200 -0.051 0.000 1.045 80 S CB 0.972 64.147 63.200 -0.041 0.000 0.918 80 S HN 0.726 nan 8.310 nan 0.000 0.505 81 c N 3.543 122.012 118.600 -0.218 0.000 2.419 81 c HA -0.019 4.564 4.570 0.021 0.000 0.283 81 c C 3.005 176.868 174.090 -0.378 0.000 1.373 81 c CA 0.971 57.026 56.329 -0.456 0.000 1.781 81 c CB -1.907 39.946 42.510 -1.096 0.000 1.886 81 c HN 0.996 nan 8.230 nan 0.000 0.520 82 S N 1.049 116.623 115.700 -0.210 0.000 2.400 82 S HA -0.131 4.352 4.470 0.021 0.000 0.232 82 S C 2.018 176.598 174.600 -0.034 0.000 1.025 82 S CA 1.456 59.604 58.200 -0.087 0.000 0.993 82 S CB -0.232 62.941 63.200 -0.044 0.000 0.808 82 S HN 0.649 nan 8.310 nan 0.000 0.478 83 A N 0.937 123.738 122.820 -0.033 0.000 2.070 83 A HA 0.145 4.478 4.320 0.021 0.000 0.220 83 A C 1.850 179.451 177.584 0.027 0.000 1.159 83 A CA 0.967 53.007 52.037 0.004 0.000 0.656 83 A CB -0.517 18.489 19.000 0.011 0.000 0.800 83 A HN 0.607 nan 8.150 nan 0.000 0.453 84 L N -0.890 120.349 121.223 0.027 0.000 2.612 84 L HA 0.181 4.534 4.340 0.021 0.000 0.230 84 L C 0.883 177.820 176.870 0.112 0.000 1.140 84 L CA 0.072 54.964 54.840 0.086 0.000 0.896 84 L CB -0.075 42.063 42.059 0.132 0.000 1.065 84 L HN 0.314 nan 8.230 nan 0.000 0.447 85 L N -0.926 120.350 121.223 0.088 0.000 2.959 85 L HA 0.225 4.577 4.340 0.021 0.000 0.259 85 L C 0.521 177.432 176.870 0.068 0.000 1.185 85 L CA -0.124 54.777 54.840 0.101 0.000 0.998 85 L CB 0.294 42.427 42.059 0.123 0.000 1.337 85 L HN 0.281 nan 8.230 nan 0.000 0.555 86 Q N 0.025 119.859 119.800 0.056 0.000 2.312 86 Q HA 0.053 4.406 4.340 0.021 0.000 0.236 86 Q C 0.119 176.150 176.000 0.052 0.000 0.965 86 Q CA -0.486 55.344 55.803 0.044 0.000 0.894 86 Q CB 1.374 30.134 28.738 0.037 0.000 1.225 86 Q HN 0.013 nan 8.270 nan 0.000 0.478 87 D N 0.231 120.650 120.400 0.033 0.000 2.183 87 D HA -0.092 4.560 4.640 0.021 0.000 0.203 87 D C 0.166 176.510 176.300 0.073 0.000 0.969 87 D CA 0.888 54.903 54.000 0.024 0.000 0.842 87 D CB 0.044 40.824 40.800 -0.034 0.000 0.957 87 D HN 0.321 nan 8.370 nan 0.000 0.484 88 N N 1.268 120.003 118.700 0.058 0.000 2.401 88 N HA 0.012 4.765 4.740 0.021 0.000 0.255 88 N C 0.826 176.379 175.510 0.072 0.000 1.110 88 N CA -0.123 52.968 53.050 0.068 0.000 0.949 88 N CB 0.503 39.011 38.487 0.035 0.000 1.110 88 N HN 0.141 nan 8.380 nan 0.000 0.490 89 I N 1.218 121.839 120.570 0.086 0.000 3.749 89 I HA 0.204 4.387 4.170 0.021 0.000 0.314 89 I C 1.469 177.591 176.117 0.009 0.000 1.267 89 I CA -0.229 61.092 61.300 0.034 0.000 1.169 89 I CB -0.051 37.924 38.000 -0.042 0.000 1.009 89 I HN 0.321 nan 8.210 nan 0.000 0.444 90 A N 2.053 124.877 122.820 0.007 0.000 1.892 90 A HA -0.236 4.097 4.320 0.021 0.000 0.218 90 A C 1.954 179.530 177.584 -0.012 0.000 1.188 90 A CA 2.343 54.371 52.037 -0.015 0.000 0.631 90 A CB -0.634 18.360 19.000 -0.010 0.000 0.822 90 A HN 0.505 nan 8.150 nan 0.000 0.447 91 D N -0.194 120.213 120.400 0.011 0.000 2.144 91 D HA -0.020 4.633 4.640 0.021 0.000 0.200 91 D C 2.234 178.558 176.300 0.041 0.000 0.978 91 D CA 1.429 55.442 54.000 0.021 0.000 0.833 91 D CB -0.433 40.386 40.800 0.031 0.000 0.961 91 D HN 0.441 nan 8.370 nan 0.000 0.470 92 A N 0.661 123.521 122.820 0.068 0.000 1.933 92 A HA -0.119 4.213 4.320 0.021 0.000 0.218 92 A C 2.528 180.198 177.584 0.144 0.000 1.175 92 A CA 1.038 53.161 52.037 0.144 0.000 0.628 92 A CB -0.650 18.442 19.000 0.153 0.000 0.814 92 A HN 0.139 nan 8.150 nan 0.000 0.444 93 V N -0.235 119.712 119.914 0.054 0.000 2.358 93 V HA -0.212 3.920 4.120 0.021 0.000 0.246 93 V C 3.048 179.014 176.094 -0.213 0.000 1.047 93 V CA 1.811 64.044 62.300 -0.112 0.000 1.035 93 V CB -1.122 30.603 31.823 -0.162 0.000 0.658 93 V HN 0.609 nan 8.190 nan 0.000 0.452 94 A N -1.179 121.564 122.820 -0.127 0.000 1.902 94 A HA -0.295 4.038 4.320 0.021 0.000 0.217 94 A C 2.408 179.937 177.584 -0.091 0.000 1.181 94 A CA 2.157 54.120 52.037 -0.123 0.000 0.623 94 A CB -1.145 17.821 19.000 -0.058 0.000 0.818 94 A HN 0.607 nan 8.150 nan 0.000 0.443 95 c N -0.902 117.678 118.600 -0.034 0.000 2.457 95 c HA 0.210 4.793 4.570 0.021 0.000 0.278 95 c C 3.159 177.193 174.090 -0.094 0.000 1.309 95 c CA 0.961 57.289 56.329 -0.002 0.000 1.735 95 c CB -1.288 41.270 42.510 0.080 0.000 1.992 95 c HN 0.672 nan 8.230 nan 0.000 0.493 96 A N 0.349 123.096 122.820 -0.122 0.000 1.933 96 A HA -0.184 4.149 4.320 0.021 0.000 0.218 96 A C 2.203 179.707 177.584 -0.133 0.000 1.175 96 A CA 1.808 53.749 52.037 -0.161 0.000 0.628 96 A CB -0.566 18.080 19.000 -0.590 0.000 0.814 96 A HN 0.759 nan 8.150 nan 0.000 0.444 97 K N -0.965 119.274 120.400 -0.268 0.000 2.097 97 K HA -0.160 4.172 4.320 0.021 0.000 0.206 97 K C 2.307 178.921 176.600 0.025 0.000 1.049 97 K CA 1.465 57.605 56.287 -0.245 0.000 0.933 97 K CB -0.118 32.013 32.500 -0.616 0.000 0.717 97 K HN 0.349 nan 8.250 nan 0.000 0.442 98 R N 1.287 121.763 120.500 -0.039 0.000 2.075 98 R HA -0.083 4.270 4.340 0.021 0.000 0.232 98 R C 1.839 178.079 176.300 -0.101 0.000 1.126 98 R CA 1.270 57.380 56.100 0.016 0.000 0.963 98 R CB -0.716 29.629 30.300 0.075 0.000 0.858 98 R HN -0.051 nan 8.270 nan 0.000 0.435 99 V N 0.734 120.396 119.914 -0.420 0.000 2.287 99 V HA -0.236 3.897 4.120 0.021 0.000 0.248 99 V C 2.210 178.108 176.094 -0.327 0.000 1.053 99 V CA 1.900 63.682 62.300 -0.863 0.000 1.027 99 V CB -0.622 30.523 31.823 -1.130 0.000 0.646 99 V HN 0.458 nan 8.190 nan 0.000 0.447 100 V N -1.787 118.086 119.914 -0.068 0.000 3.510 100 V HA 0.028 4.160 4.120 0.021 0.000 0.270 100 V C 2.094 178.214 176.094 0.044 0.000 1.201 100 V CA 1.105 63.422 62.300 0.028 0.000 1.166 100 V CB -0.982 30.948 31.823 0.179 0.000 0.825 100 V HN 0.410 nan 8.190 nan 0.000 0.484 101 R N 0.370 120.912 120.500 0.070 0.000 2.276 101 R HA 0.102 4.454 4.340 0.021 0.000 0.203 101 R C 0.110 176.435 176.300 0.041 0.000 1.017 101 R CA 0.352 56.490 56.100 0.064 0.000 1.010 101 R CB -0.065 30.296 30.300 0.102 0.000 0.900 101 R HN 0.533 nan 8.270 nan 0.000 0.469 102 D N -0.013 120.414 120.400 0.044 0.000 2.329 102 D HA 0.084 4.736 4.640 0.021 0.000 0.246 102 D C -1.457 174.840 176.300 -0.005 0.000 1.111 102 D CA -2.047 51.980 54.000 0.044 0.000 0.941 102 D CB 0.839 41.699 40.800 0.099 0.000 1.169 102 D HN -0.239 nan 8.370 nan 0.000 0.441 103 P HA -0.213 nan 4.420 nan 0.000 0.217 103 P C 1.045 178.318 177.300 -0.045 0.000 1.158 103 P CA 1.575 64.658 63.100 -0.028 0.000 0.887 103 P CB 0.228 31.914 31.700 -0.024 0.000 0.792 104 Q N -1.282 118.487 119.800 -0.052 0.000 2.226 104 Q HA -0.013 4.340 4.340 0.021 0.000 0.204 104 Q C 1.488 177.422 176.000 -0.109 0.000 0.975 104 Q CA 0.963 56.724 55.803 -0.069 0.000 0.866 104 Q CB -0.566 28.129 28.738 -0.072 0.000 0.915 104 Q HN 0.287 nan 8.270 nan 0.000 0.440 105 G N 1.306 110.037 108.800 -0.115 0.000 2.550 105 G HA2 -0.379 3.593 3.960 0.021 0.000 0.277 105 G HA3 -0.379 3.593 3.960 0.021 0.000 0.277 105 G C 0.478 175.254 174.900 -0.208 0.000 1.190 105 G CA 0.143 45.150 45.100 -0.154 0.000 0.971 105 G HN 0.410 nan 8.290 nan 0.000 0.559 106 I N 1.416 121.764 120.570 -0.369 0.000 3.001 106 I HA 0.042 4.225 4.170 0.021 0.000 0.268 106 I C 2.600 178.503 176.117 -0.357 0.000 1.267 106 I CA 1.118 62.136 61.300 -0.470 0.000 1.472 106 I CB -0.192 37.141 38.000 -1.111 0.000 1.089 106 I HN 0.470 nan 8.210 nan 0.000 0.468 107 R N 0.363 120.692 120.500 -0.285 0.000 2.316 107 R HA -0.000 4.352 4.340 0.021 0.000 0.202 107 R C 2.195 178.515 176.300 0.034 0.000 1.029 107 R CA 0.752 56.844 56.100 -0.013 0.000 1.018 107 R CB -0.205 30.107 30.300 0.020 0.000 0.888 107 R HN 0.394 nan 8.270 nan 0.000 0.471 108 A N 0.602 123.373 122.820 -0.082 0.000 2.019 108 A HA -0.125 4.208 4.320 0.021 0.000 0.219 108 A C 0.350 177.831 177.584 -0.171 0.000 1.164 108 A CA 0.626 52.536 52.037 -0.212 0.000 0.644 108 A CB -0.121 18.582 19.000 -0.494 0.000 0.805 108 A HN 0.281 nan 8.150 nan 0.000 0.449 109 W N 0.055 121.375 121.300 0.035 0.000 2.316 109 W HA 0.385 5.056 4.660 0.017 0.000 0.308 109 W C 0.670 177.276 176.519 0.146 0.000 1.106 109 W CA -0.822 56.584 57.345 0.102 0.000 1.262 109 W CB 1.183 30.711 29.460 0.114 0.000 1.233 109 W HN -0.020 nan 8.180 nan 0.000 0.447 110 V N 3.728 123.822 119.914 0.299 0.000 2.392 110 V HA -0.327 3.805 4.120 0.021 0.000 0.249 110 V C 2.317 178.527 176.094 0.194 0.000 1.059 110 V CA 2.516 64.939 62.300 0.206 0.000 1.051 110 V CB -1.090 30.813 31.823 0.133 0.000 0.658 110 V HN 0.725 nan 8.190 nan 0.000 0.455 111 A N -0.918 122.039 122.820 0.228 0.000 1.978 111 A HA -0.287 4.046 4.320 0.021 0.000 0.220 111 A C 1.940 179.589 177.584 0.108 0.000 1.170 111 A CA 1.909 54.029 52.037 0.139 0.000 0.636 111 A CB -0.869 18.243 19.000 0.186 0.000 0.810 111 A HN 0.767 nan 8.150 nan 0.000 0.448 112 W N 0.752 122.087 121.300 0.059 0.000 2.381 112 W HA -0.147 4.524 4.660 0.019 0.000 0.301 112 W C 2.293 178.795 176.519 -0.029 0.000 1.205 112 W CA 1.793 59.139 57.345 0.001 0.000 1.285 112 W CB -0.079 29.394 29.460 0.021 0.000 1.133 112 W HN 0.264 nan 8.180 nan 0.000 0.521 113 R N -0.076 120.498 120.500 0.123 0.000 2.081 113 R HA -0.151 4.201 4.340 0.021 0.000 0.235 113 R C 1.830 178.000 176.300 -0.218 0.000 1.131 113 R CA 1.680 57.739 56.100 -0.068 0.000 0.960 113 R CB -0.744 29.614 30.300 0.097 0.000 0.856 113 R HN 0.209 nan 8.270 nan 0.000 0.436 114 N N 0.209 118.809 118.700 -0.166 0.000 2.216 114 N HA -0.068 4.684 4.740 0.021 0.000 0.183 114 N C 1.448 176.754 175.510 -0.340 0.000 1.017 114 N CA 1.052 53.974 53.050 -0.213 0.000 0.861 114 N CB 0.059 38.445 38.487 -0.169 0.000 0.986 114 N HN 0.154 nan 8.380 nan 0.000 0.428 115 R N -0.907 119.328 120.500 -0.441 0.000 2.373 115 R HA 0.328 4.681 4.340 0.021 0.000 0.221 115 R C 1.007 177.035 176.300 -0.454 0.000 0.893 115 R CA 0.152 55.883 56.100 -0.615 0.000 1.049 115 R CB 0.081 29.679 30.300 -1.171 0.000 1.119 115 R HN 0.263 nan 8.270 nan 0.000 0.535 116 c N -0.214 118.049 118.600 -0.562 0.000 2.683 116 c HA 0.193 4.776 4.570 0.021 0.000 0.491 116 c C 1.234 174.852 174.090 -0.787 0.000 1.342 116 c CA -0.434 55.524 56.329 -0.619 0.000 2.476 116 c CB 0.119 42.155 42.510 -0.789 0.000 3.150 116 c HN 0.371 nan 8.230 nan 0.000 0.551 117 Q N 2.237 121.302 119.800 -1.224 0.000 2.286 117 Q HA -0.010 4.343 4.340 0.021 0.000 0.290 117 Q C -0.069 175.685 176.000 -0.410 0.000 1.049 117 Q CA 0.792 56.008 55.803 -0.977 0.000 0.923 117 Q CB 0.216 28.415 28.738 -0.898 0.000 1.183 117 Q HN 0.554 nan 8.270 nan 0.000 0.383 118 N N 1.747 120.309 118.700 -0.230 0.000 2.741 118 N HA -0.205 4.548 4.740 0.021 0.000 0.251 118 N C -1.151 174.301 175.510 -0.096 0.000 1.112 118 N CA 1.325 54.307 53.050 -0.114 0.000 0.750 118 N CB -0.754 37.674 38.487 -0.098 0.000 1.119 118 N HN 0.606 nan 8.380 nan 0.000 0.561 119 R N -0.016 120.420 120.500 -0.106 0.000 2.856 119 R HA 0.329 4.682 4.340 0.021 0.000 0.258 119 R C -0.341 175.962 176.300 0.005 0.000 1.066 119 R CA -0.855 55.214 56.100 -0.052 0.000 1.045 119 R CB 0.894 31.158 30.300 -0.060 0.000 1.178 119 R HN -0.106 nan 8.270 nan 0.000 0.499 120 D N 1.791 122.208 120.400 0.028 0.000 2.374 120 D HA 0.050 4.703 4.640 0.021 0.000 0.240 120 D C 0.645 177.007 176.300 0.103 0.000 1.229 120 D CA -0.169 53.861 54.000 0.050 0.000 0.895 120 D CB 1.053 41.869 40.800 0.028 0.000 1.046 120 D HN 0.373 nan 8.370 nan 0.000 0.498 121 V N 1.926 121.934 119.914 0.156 0.000 3.514 121 V HA 0.232 4.364 4.120 0.021 0.000 0.301 121 V C 1.818 178.085 176.094 0.289 0.000 1.346 121 V CA -0.115 62.377 62.300 0.321 0.000 1.156 121 V CB -0.430 31.581 31.823 0.312 0.000 1.029 121 V HN 0.293 nan 8.190 nan 0.000 0.428 122 R N 1.731 122.316 120.500 0.142 0.000 2.120 122 R HA -0.170 4.182 4.340 0.021 0.000 0.234 122 R C 2.389 178.729 176.300 0.066 0.000 1.123 122 R CA 1.901 58.063 56.100 0.103 0.000 0.975 122 R CB -0.319 30.017 30.300 0.060 0.000 0.866 122 R HN 0.878 nan 8.270 nan 0.000 0.446 123 Q N -0.364 119.424 119.800 -0.020 0.000 2.297 123 Q HA -0.203 4.149 4.340 0.021 0.000 0.208 123 Q C 0.973 176.878 176.000 -0.158 0.000 0.981 123 Q CA 1.571 57.292 55.803 -0.137 0.000 0.876 123 Q CB -0.383 28.196 28.738 -0.266 0.000 0.921 123 Q HN 0.436 nan 8.270 nan 0.000 0.446 124 Y N 0.972 121.319 120.300 0.078 0.000 2.439 124 Y HA -0.039 4.523 4.550 0.019 0.000 0.292 124 Y C 2.160 178.098 175.900 0.064 0.000 1.130 124 Y CA 1.031 59.186 58.100 0.092 0.000 1.254 124 Y CB 0.448 38.985 38.460 0.129 0.000 1.000 124 Y HN 0.228 nan 8.280 nan 0.000 0.554 125 V N -3.085 116.934 119.914 0.175 0.000 3.477 125 V HA 0.145 4.278 4.120 0.021 0.000 0.297 125 V C 0.531 176.662 176.094 0.062 0.000 1.433 125 V CA -0.448 61.918 62.300 0.109 0.000 1.052 125 V CB -0.454 31.437 31.823 0.113 0.000 0.895 125 V HN 0.155 nan 8.190 nan 0.000 0.438 126 Q N 1.832 121.661 119.800 0.047 0.000 2.269 126 Q HA 0.332 4.684 4.340 0.021 0.000 0.300 126 Q C 1.325 177.335 176.000 0.017 0.000 1.070 126 Q CA 1.361 57.179 55.803 0.025 0.000 0.957 126 Q CB 0.194 28.936 28.738 0.008 0.000 1.131 126 Q HN 1.091 nan 8.270 nan 0.000 0.377 127 G N 2.870 111.679 108.800 0.016 0.000 2.155 127 G HA2 -0.311 3.662 3.960 0.021 0.000 0.257 127 G HA3 -0.311 3.662 3.960 0.021 0.000 0.257 127 G C 0.530 175.436 174.900 0.011 0.000 0.983 127 G CA 0.233 45.339 45.100 0.011 0.000 0.676 127 G HN 0.738 nan 8.290 nan 0.000 0.528 128 c N 0.173 118.782 118.600 0.015 0.000 2.594 128 c HA 0.540 5.123 4.570 0.021 0.000 0.265 128 c C 2.284 176.380 174.090 0.011 0.000 1.351 128 c CA 0.647 56.983 56.329 0.011 0.000 1.744 128 c CB -0.881 41.636 42.510 0.012 0.000 1.890 128 c HN 2.078 nan 8.230 nan 0.000 0.551 129 G N 1.267 110.075 108.800 0.014 0.000 2.182 129 G HA2 -0.140 3.833 3.960 0.021 0.000 0.248 129 G HA3 -0.140 3.833 3.960 0.021 0.000 0.248 129 G C -0.024 174.885 174.900 0.015 0.000 1.042 129 G CA 0.550 45.658 45.100 0.013 0.000 0.775 129 G HN 0.930 nan 8.290 nan 0.000 0.501 130 V N 0.000 119.927 119.914 0.021 0.000 2.409 130 V HA 0.000 4.133 4.120 0.021 0.000 0.244 130 V CA 0.000 62.315 62.300 0.025 0.000 1.235 130 V CB 0.000 31.840 31.823 0.028 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556