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 1gb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE KLFERcELAR 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 0.000 176.581 176.600 -0.032 0.000 0.988 1 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 1 K CB 0.000 32.366 32.500 -0.224 0.000 1.064 2 L N 5.286 126.481 121.223 -0.047 0.000 2.264 2 L HA 0.423 4.766 4.340 0.005 0.000 0.287 2 L C -0.567 176.318 176.870 0.025 0.000 1.039 2 L CA -0.253 54.615 54.840 0.047 0.000 0.829 2 L CB 0.116 42.194 42.059 0.033 0.000 1.211 2 L HN 0.605 nan 8.230 nan 0.000 0.427 3 F N 2.492 122.443 119.950 0.002 0.000 2.450 3 F HA 0.142 4.671 4.527 0.004 0.000 0.339 3 F C 1.387 177.147 175.800 -0.065 0.000 1.146 3 F CA -0.002 57.960 58.000 -0.064 0.000 1.267 3 F CB 0.836 39.745 39.000 -0.152 0.000 1.178 3 F HN 0.411 nan 8.300 nan 0.000 0.585 4 E N 1.867 122.123 120.200 0.094 0.000 2.283 4 E HA 0.181 4.534 4.350 0.005 0.000 0.271 4 E C 0.864 177.408 176.600 -0.094 0.000 1.031 4 E CA -0.650 55.768 56.400 0.030 0.000 0.868 4 E CB 1.363 31.072 29.700 0.015 0.000 1.094 4 E HN 0.587 nan 8.360 nan 0.000 0.401 5 R N 1.295 121.717 120.500 -0.130 0.000 2.154 5 R HA -0.238 4.105 4.340 0.005 0.000 0.236 5 R C 1.931 178.129 176.300 -0.170 0.000 1.121 5 R CA 2.577 58.529 56.100 -0.247 0.000 0.915 5 R CB -0.579 29.720 30.300 -0.002 0.000 0.856 5 R HN 0.666 nan 8.270 nan 0.000 0.431 6 c N 0.581 119.147 118.600 -0.056 0.000 2.422 6 c HA -0.055 4.518 4.570 0.005 0.000 0.279 6 c C 2.573 176.650 174.090 -0.023 0.000 1.305 6 c CA 0.848 57.160 56.329 -0.028 0.000 1.757 6 c CB -0.987 41.522 42.510 -0.002 0.000 1.962 6 c HN 0.672 nan 8.230 nan 0.000 0.499 7 E N 0.678 120.876 120.200 -0.003 0.000 2.051 7 E HA -0.245 4.108 4.350 0.005 0.000 0.192 7 E C 2.069 178.715 176.600 0.077 0.000 0.991 7 E CA 1.227 57.662 56.400 0.059 0.000 0.799 7 E CB -0.211 29.549 29.700 0.100 0.000 0.748 7 E HN 0.520 nan 8.360 nan 0.000 0.449 8 L N 0.948 122.161 121.223 -0.017 0.000 2.046 8 L HA -0.067 4.276 4.340 0.005 0.000 0.208 8 L C 2.305 179.039 176.870 -0.226 0.000 1.077 8 L CA 2.146 56.811 54.840 -0.292 0.000 0.747 8 L CB -0.751 40.946 42.059 -0.603 0.000 0.896 8 L HN 0.184 nan 8.230 nan 0.000 0.432 9 A N -0.157 122.577 122.820 -0.144 0.000 1.883 9 A HA -0.253 4.070 4.320 0.005 0.000 0.217 9 A C 2.430 179.989 177.584 -0.042 0.000 1.186 9 A CA 2.089 54.086 52.037 -0.066 0.000 0.624 9 A CB -0.587 18.403 19.000 -0.017 0.000 0.822 9 A HN 0.534 nan 8.150 nan 0.000 0.444 10 R N -1.193 119.290 120.500 -0.028 0.000 2.092 10 R HA -0.057 4.286 4.340 0.005 0.000 0.231 10 R C 2.263 178.550 176.300 -0.022 0.000 1.119 10 R CA 1.615 57.708 56.100 -0.012 0.000 0.970 10 R CB -0.693 29.609 30.300 0.003 0.000 0.864 10 R HN 0.538 nan 8.270 nan 0.000 0.440 11 T N 1.798 116.333 114.554 -0.031 0.000 2.708 11 T HA -0.093 4.260 4.350 0.005 0.000 0.266 11 T C 1.905 176.551 174.700 -0.090 0.000 1.037 11 T CA 1.055 63.133 62.100 -0.035 0.000 1.146 11 T CB -0.146 68.714 68.868 -0.014 0.000 0.865 11 T HN 0.123 nan 8.240 nan 0.000 0.435 12 L N 0.581 121.722 121.223 -0.137 0.000 2.046 12 L HA -0.093 4.250 4.340 0.005 0.000 0.208 12 L C 2.724 179.527 176.870 -0.110 0.000 1.077 12 L CA 1.357 56.103 54.840 -0.156 0.000 0.747 12 L CB -0.448 41.519 42.059 -0.153 0.000 0.896 12 L HN 0.225 nan 8.230 nan 0.000 0.432 13 K N 0.367 120.733 120.400 -0.056 0.000 2.057 13 K HA -0.207 4.116 4.320 0.005 0.000 0.207 13 K C 2.283 178.868 176.600 -0.025 0.000 1.049 13 K CA 1.362 57.636 56.287 -0.021 0.000 0.931 13 K CB 0.038 32.541 32.500 0.004 0.000 0.714 13 K HN 0.073 nan 8.250 nan 0.000 0.440 14 R N 0.275 120.758 120.500 -0.028 0.000 2.120 14 R HA -0.019 4.324 4.340 0.005 0.000 0.234 14 R C 1.835 178.114 176.300 -0.036 0.000 1.123 14 R CA 1.025 57.112 56.100 -0.022 0.000 0.975 14 R CB -0.057 30.234 30.300 -0.015 0.000 0.866 14 R HN 0.210 nan 8.270 nan 0.000 0.446 15 L N -0.497 120.687 121.223 -0.066 0.000 2.627 15 L HA 0.179 4.522 4.340 0.005 0.000 0.233 15 L C 0.820 177.625 176.870 -0.108 0.000 1.144 15 L CA 0.342 55.127 54.840 -0.091 0.000 0.892 15 L CB 0.214 42.198 42.059 -0.125 0.000 1.039 15 L HN 0.448 nan 8.230 nan 0.000 0.442 16 G N -0.502 108.257 108.800 -0.069 0.000 2.182 16 G HA2 -0.274 3.689 3.960 0.005 0.000 0.248 16 G HA3 -0.274 3.689 3.960 0.005 0.000 0.248 16 G C 0.744 175.629 174.900 -0.026 0.000 1.042 16 G CA 0.201 45.285 45.100 -0.026 0.000 0.775 16 G HN 0.148 nan 8.290 nan 0.000 0.501 17 M N -0.032 119.508 119.600 -0.101 0.000 2.501 17 M HA 0.139 4.622 4.480 0.005 0.000 0.261 17 M C 0.887 177.286 176.300 0.166 0.000 1.129 17 M CA 0.165 55.370 55.300 -0.157 0.000 1.126 17 M CB -0.400 31.854 32.600 -0.576 0.000 1.359 17 M HN 0.252 nan 8.290 nan 0.000 0.471 18 D N 1.518 122.001 120.400 0.138 0.000 2.368 18 D HA 0.215 4.858 4.640 0.005 0.000 0.268 18 D C 1.138 177.554 176.300 0.193 0.000 1.298 18 D CA 1.201 55.311 54.000 0.183 0.000 0.938 18 D CB 0.132 40.997 40.800 0.109 0.000 1.101 18 D HN 0.603 nan 8.370 nan 0.000 0.509 19 G N 3.815 112.754 108.800 0.232 0.000 2.148 19 G HA2 -0.342 3.621 3.960 0.005 0.000 0.254 19 G HA3 -0.342 3.621 3.960 0.005 0.000 0.254 19 G C 0.302 175.304 174.900 0.169 0.000 0.981 19 G CA 0.223 45.416 45.100 0.155 0.000 0.670 19 G HN 0.620 nan 8.290 nan 0.000 0.528 20 Y N 2.231 122.653 120.300 0.204 0.000 2.650 20 Y HA 0.337 4.890 4.550 0.005 0.000 0.331 20 Y C 1.451 177.435 175.900 0.140 0.000 1.165 20 Y CA 0.362 58.566 58.100 0.173 0.000 1.473 20 Y CB 0.368 38.952 38.460 0.206 0.000 1.224 20 Y HN 0.356 nan 8.280 nan 0.000 0.533 21 R N 4.154 124.368 120.500 -0.476 0.000 3.416 21 R HA -0.209 4.134 4.340 0.005 0.000 0.263 21 R C 1.033 177.254 176.300 -0.132 0.000 1.053 21 R CA 0.950 56.863 56.100 -0.312 0.000 0.705 21 R CB -2.284 27.852 30.300 -0.273 0.000 1.124 21 R HN 1.436 nan 8.270 nan 0.000 0.444 22 G N -0.679 108.070 108.800 -0.085 0.000 2.168 22 G HA2 -0.338 3.625 3.960 0.005 0.000 0.263 22 G HA3 -0.338 3.625 3.960 0.005 0.000 0.263 22 G C 0.294 175.159 174.900 -0.058 0.000 0.977 22 G CA 0.418 45.485 45.100 -0.055 0.000 0.659 22 G HN 0.444 nan 8.290 nan 0.000 0.533 23 I N 2.547 123.081 120.570 -0.060 0.000 2.304 23 I HA 0.384 4.557 4.170 0.005 0.000 0.291 23 I C 1.200 177.285 176.117 -0.053 0.000 1.018 23 I CA -0.183 61.001 61.300 -0.193 0.000 1.260 23 I CB 1.386 39.049 38.000 -0.563 0.000 1.390 23 I HN 0.315 nan 8.210 nan 0.000 0.475 24 S N 5.505 121.184 115.700 -0.034 0.000 2.584 24 S HA 0.086 4.559 4.470 0.005 0.000 0.270 24 S C 1.007 175.700 174.600 0.154 0.000 1.346 24 S CA -0.663 57.584 58.200 0.077 0.000 1.018 24 S CB 1.145 64.390 63.200 0.074 0.000 0.899 24 S HN 0.614 nan 8.310 nan 0.000 0.542 25 L N 2.303 123.669 121.223 0.238 0.000 2.079 25 L HA -0.024 4.318 4.340 0.005 0.000 0.210 25 L C 2.643 179.660 176.870 0.246 0.000 1.081 25 L CA 2.391 57.411 54.840 0.300 0.000 0.752 25 L CB -1.456 40.714 42.059 0.186 0.000 0.896 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -0.901 122.034 122.820 0.192 0.000 1.972 26 A HA -0.209 4.114 4.320 0.005 0.000 0.219 26 A C 2.133 179.834 177.584 0.194 0.000 1.169 26 A CA 1.778 53.948 52.037 0.221 0.000 0.635 26 A CB -0.689 18.448 19.000 0.228 0.000 0.810 26 A HN 0.610 nan 8.150 nan 0.000 0.446 27 N N -1.028 117.755 118.700 0.138 0.000 2.142 27 N HA -0.168 4.575 4.740 0.005 0.000 0.186 27 N C 1.646 177.184 175.510 0.046 0.000 1.023 27 N CA 1.400 54.531 53.050 0.134 0.000 0.852 27 N CB -0.364 38.144 38.487 0.034 0.000 0.998 27 N HN 0.776 nan 8.380 nan 0.000 0.424 28 W N 1.245 122.552 121.300 0.013 0.000 2.358 28 W HA -0.021 4.641 4.660 0.004 0.000 0.303 28 W C 2.449 178.969 176.519 0.002 0.000 1.208 28 W CA 0.201 57.506 57.345 -0.067 0.000 1.274 28 W CB -0.122 29.291 29.460 -0.077 0.000 1.138 28 W HN 0.012 nan 8.180 nan 0.000 0.515 29 M N -0.840 118.896 119.600 0.225 0.000 2.117 29 M HA -0.201 4.282 4.480 0.005 0.000 0.262 29 M C 2.218 178.433 176.300 -0.142 0.000 1.065 29 M CA 1.268 56.628 55.300 0.100 0.000 1.114 29 M CB -1.962 30.705 32.600 0.112 0.000 1.361 29 M HN 0.203 nan 8.290 nan 0.000 0.408 30 c N 0.612 118.986 118.600 -0.376 0.000 2.425 30 c HA -0.149 4.424 4.570 0.005 0.000 0.277 30 c C 2.811 176.873 174.090 -0.047 0.000 1.280 30 c CA 0.795 56.761 56.329 -0.604 0.000 1.744 30 c CB -1.249 41.090 42.510 -0.285 0.000 1.989 30 c HN 0.522 nan 8.230 nan 0.000 0.491 31 L N 2.134 123.413 121.223 0.092 0.000 1.994 31 L HA 0.072 4.415 4.340 0.005 0.000 0.208 31 L C 2.674 179.595 176.870 0.085 0.000 1.071 31 L CA 2.722 57.629 54.840 0.111 0.000 0.745 31 L CB -1.100 40.921 42.059 -0.064 0.000 0.892 31 L HN 0.327 nan 8.230 nan 0.000 0.431 32 A N -0.623 122.289 122.820 0.154 0.000 1.933 32 A HA -0.263 4.060 4.320 0.005 0.000 0.218 32 A C 2.327 179.850 177.584 -0.102 0.000 1.175 32 A CA 1.997 54.094 52.037 0.100 0.000 0.628 32 A CB -0.648 18.435 19.000 0.138 0.000 0.814 32 A HN 0.482 nan 8.150 nan 0.000 0.444 33 K N -0.722 119.521 120.400 -0.261 0.000 2.009 33 K HA -0.177 4.146 4.320 0.005 0.000 0.210 33 K C 1.567 177.757 176.600 -0.683 0.000 1.049 33 K CA 2.010 57.809 56.287 -0.814 0.000 0.929 33 K CB -0.616 31.396 32.500 -0.814 0.000 0.714 33 K HN 0.635 nan 8.250 nan 0.000 0.440 34 W N 1.070 122.265 121.300 -0.176 0.000 2.584 34 W HA 0.026 4.688 4.660 0.002 0.000 0.264 34 W C 2.057 178.546 176.519 -0.050 0.000 1.264 34 W CA 0.269 57.558 57.345 -0.093 0.000 1.306 34 W CB 0.227 29.654 29.460 -0.056 0.000 1.110 34 W HN 0.129 nan 8.180 nan 0.000 0.606 35 E N -0.374 119.897 120.200 0.118 0.000 2.051 35 E HA -0.103 4.250 4.350 0.005 0.000 0.189 35 E C 1.990 178.620 176.600 0.050 0.000 0.979 35 E CA 1.821 58.289 56.400 0.114 0.000 0.803 35 E CB -0.464 29.303 29.700 0.112 0.000 0.761 35 E HN 0.312 nan 8.360 nan 0.000 0.451 36 S N -2.328 113.351 115.700 -0.035 0.000 2.728 36 S HA 0.330 4.803 4.470 0.005 0.000 0.257 36 S C 1.288 175.815 174.600 -0.122 0.000 1.060 36 S CA 0.470 58.641 58.200 -0.048 0.000 1.126 36 S CB 1.119 64.302 63.200 -0.028 0.000 1.099 36 S HN 0.251 nan 8.310 nan 0.000 0.617 37 G N 1.419 110.051 108.800 -0.281 0.000 2.176 37 G HA2 -0.309 3.654 3.960 0.005 0.000 0.252 37 G HA3 -0.309 3.654 3.960 0.005 0.000 0.252 37 G C 0.248 174.962 174.900 -0.311 0.000 1.024 37 G CA -0.022 44.819 45.100 -0.432 0.000 0.755 37 G HN 1.003 nan 8.290 nan 0.000 0.507 38 Y N -2.964 117.278 120.300 -0.096 0.000 4.032 38 Y HA -0.241 4.313 4.550 0.006 0.000 0.230 38 Y C 0.888 176.799 175.900 0.019 0.000 1.202 38 Y CA 0.398 58.458 58.100 -0.066 0.000 1.878 38 Y CB -1.767 36.690 38.460 -0.006 0.000 1.586 38 Y HN 0.567 nan 8.280 nan 0.000 0.673 39 N N 1.256 120.010 118.700 0.089 0.000 2.469 39 N HA 0.197 4.940 4.740 0.005 0.000 0.253 39 N C 0.849 176.392 175.510 0.055 0.000 0.970 39 N CA 0.256 53.353 53.050 0.078 0.000 0.940 39 N CB 1.273 39.781 38.487 0.034 0.000 1.128 39 N HN 0.233 nan 8.380 nan 0.000 0.503 40 T N 0.990 115.597 114.554 0.089 0.000 2.962 40 T HA 0.001 4.354 4.350 0.005 0.000 0.270 40 T C 1.368 176.107 174.700 0.065 0.000 1.088 40 T CA 0.899 63.037 62.100 0.064 0.000 1.127 40 T CB 0.021 68.954 68.868 0.109 0.000 0.883 40 T HN 0.429 nan 8.240 nan 0.000 0.493 41 R N 0.998 121.534 120.500 0.059 0.000 2.276 41 R HA 0.438 4.781 4.340 0.005 0.000 0.196 41 R C 1.052 177.391 176.300 0.065 0.000 0.961 41 R CA 0.191 56.329 56.100 0.063 0.000 1.024 41 R CB -0.097 30.229 30.300 0.043 0.000 0.940 41 R HN 0.474 nan 8.270 nan 0.000 0.480 42 A N 1.832 124.685 122.820 0.054 0.000 2.546 42 A HA 0.128 4.451 4.320 0.005 0.000 0.243 42 A C 0.344 177.954 177.584 0.043 0.000 1.063 42 A CA 0.495 52.558 52.037 0.042 0.000 0.757 42 A CB 0.095 19.114 19.000 0.032 0.000 0.991 42 A HN 0.283 nan 8.150 nan 0.000 0.503 43 T N -0.086 114.473 114.554 0.008 0.000 2.912 43 T HA 0.607 4.960 4.350 0.005 0.000 0.299 43 T C -0.923 173.748 174.700 -0.048 0.000 1.052 43 T CA -0.866 61.190 62.100 -0.073 0.000 0.996 43 T CB 1.531 70.325 68.868 -0.123 0.000 1.070 43 T HN 0.679 nan 8.240 nan 0.000 0.465 44 N N 1.161 119.818 118.700 -0.072 0.000 2.519 44 N HA 0.343 5.086 4.740 0.005 0.000 0.286 44 N C -1.701 173.813 175.510 0.007 0.000 1.079 44 N CA -0.730 52.317 53.050 -0.004 0.000 0.878 44 N CB 1.253 39.750 38.487 0.018 0.000 1.375 44 N HN 0.810 nan 8.380 nan 0.000 0.514 45 Y N 3.143 123.398 120.300 -0.074 0.000 2.319 45 Y HA 0.403 4.955 4.550 0.004 0.000 0.328 45 Y C -0.420 175.465 175.900 -0.024 0.000 1.133 45 Y CA -0.396 57.667 58.100 -0.061 0.000 1.265 45 Y CB 0.738 39.171 38.460 -0.044 0.000 1.218 45 Y HN 0.473 nan 8.280 nan 0.000 0.508 46 N N 5.988 124.290 118.700 -0.664 0.000 2.699 46 N HA 0.194 4.937 4.740 0.005 0.000 0.232 46 N C 0.426 175.426 175.510 -0.849 0.000 1.027 46 N CA 0.289 53.023 53.050 -0.527 0.000 0.920 46 N CB 1.611 39.937 38.487 -0.269 0.000 1.148 46 N HN 0.892 nan 8.380 nan 0.000 0.509 47 A N 1.833 124.217 122.820 -0.726 0.000 1.978 47 A HA -0.115 4.208 4.320 0.005 0.000 0.220 47 A C 2.109 179.568 177.584 -0.210 0.000 1.170 47 A CA 1.996 53.781 52.037 -0.420 0.000 0.636 47 A CB -0.647 18.327 19.000 -0.043 0.000 0.810 47 A HN 0.583 nan 8.150 nan 0.000 0.448 48 G N 0.388 109.083 108.800 -0.176 0.000 2.446 48 G HA2 -0.242 3.721 3.960 0.005 0.000 0.217 48 G HA3 -0.242 3.721 3.960 0.005 0.000 0.217 48 G C 1.065 175.911 174.900 -0.090 0.000 1.168 48 G CA 1.448 46.489 45.100 -0.097 0.000 0.771 48 G HN 0.719 nan 8.290 nan 0.000 0.551 49 D N -1.653 118.671 120.400 -0.128 0.000 2.513 49 D HA 0.066 4.709 4.640 0.005 0.000 0.222 49 D C 0.932 177.177 176.300 -0.092 0.000 1.210 49 D CA -0.459 53.487 54.000 -0.091 0.000 0.825 49 D CB -0.200 40.557 40.800 -0.073 0.000 1.037 49 D HN 0.294 nan 8.370 nan 0.000 0.506 50 R N -0.030 120.383 120.500 -0.145 0.000 3.776 50 R HA -0.140 4.203 4.340 0.005 0.000 0.312 50 R C -0.104 176.221 176.300 0.042 0.000 1.181 50 R CA 0.997 57.090 56.100 -0.013 0.000 0.836 50 R CB -2.816 27.537 30.300 0.088 0.000 1.324 50 R HN 0.505 nan 8.270 nan 0.000 0.501 51 S N -1.047 114.600 115.700 -0.089 0.000 2.718 51 S HA 0.754 5.227 4.470 0.005 0.000 0.300 51 S C 0.057 174.670 174.600 0.021 0.000 1.117 51 S CA -0.559 57.645 58.200 0.006 0.000 1.002 51 S CB 2.883 66.066 63.200 -0.029 0.000 1.092 51 S HN 0.097 nan 8.310 nan 0.000 0.542 52 T N 1.504 116.111 114.554 0.088 0.000 2.893 52 T HA 0.491 4.844 4.350 0.005 0.000 0.293 52 T C -1.756 172.871 174.700 -0.121 0.000 1.027 52 T CA -0.711 61.358 62.100 -0.052 0.000 0.988 52 T CB 1.429 70.181 68.868 -0.194 0.000 1.043 52 T HN 0.634 nan 8.240 nan 0.000 0.461 53 D N 1.720 122.021 120.400 -0.164 0.000 2.198 53 D HA 0.404 5.047 4.640 0.005 0.000 0.245 53 D C -0.887 175.324 176.300 -0.149 0.000 1.079 53 D CA 0.023 54.026 54.000 0.004 0.000 0.854 53 D CB 1.100 41.950 40.800 0.083 0.000 1.148 53 D HN 0.430 nan 8.370 nan 0.000 0.456 54 Y N 0.261 120.664 120.300 0.173 0.000 2.409 54 Y HA 0.504 5.058 4.550 0.006 0.000 0.343 54 Y C 1.152 177.132 175.900 0.133 0.000 0.973 54 Y CA -0.420 57.764 58.100 0.140 0.000 1.064 54 Y CB 2.196 40.735 38.460 0.130 0.000 1.207 54 Y HN 0.640 nan 8.280 nan 0.000 0.452 55 G N 1.867 110.815 108.800 0.245 0.000 2.693 55 G HA2 -0.306 3.657 3.960 0.005 0.000 0.226 55 G HA3 -0.306 3.657 3.960 0.005 0.000 0.226 55 G C 0.604 175.526 174.900 0.037 0.000 1.354 55 G CA -0.028 45.151 45.100 0.132 0.000 0.873 55 G HN 0.894 nan 8.290 nan 0.000 0.562 56 I N -0.509 119.992 120.570 -0.114 0.000 2.423 56 I HA 0.030 4.202 4.170 0.005 0.000 0.254 56 I C 2.002 177.914 176.117 -0.341 0.000 1.151 56 I CA 1.794 62.913 61.300 -0.300 0.000 1.421 56 I CB -0.159 37.528 38.000 -0.523 0.000 1.079 56 I HN 0.413 nan 8.210 nan 0.000 0.431 57 F N 0.144 120.114 119.950 0.034 0.000 2.678 57 F HA 0.201 4.732 4.527 0.005 0.000 0.305 57 F C 0.570 176.480 175.800 0.184 0.000 1.090 57 F CA -0.529 57.469 58.000 -0.004 0.000 1.272 57 F CB 0.279 39.268 39.000 -0.019 0.000 1.060 57 F HN -0.049 nan 8.300 nan 0.000 0.576 58 Q N 1.491 121.488 119.800 0.329 0.000 2.443 58 Q HA -0.202 4.141 4.340 0.005 0.000 0.337 58 Q C -0.343 175.929 176.000 0.454 0.000 1.401 58 Q CA 0.678 56.680 55.803 0.332 0.000 0.943 58 Q CB -1.807 27.091 28.738 0.268 0.000 1.177 58 Q HN 0.528 nan 8.270 nan 0.000 0.394 59 I N 1.142 121.990 120.570 0.463 0.000 2.441 59 I HA 0.075 4.248 4.170 0.005 0.000 0.287 59 I C 1.276 177.659 176.117 0.444 0.000 1.049 59 I CA -0.060 61.495 61.300 0.424 0.000 1.381 59 I CB 0.606 38.821 38.000 0.358 0.000 1.409 59 I HN 0.172 nan 8.210 nan 0.000 0.523 60 N N 3.875 122.851 118.700 0.459 0.000 2.520 60 N HA 0.002 4.745 4.740 0.005 0.000 0.273 60 N C 1.030 176.792 175.510 0.420 0.000 1.155 60 N CA -0.053 53.251 53.050 0.424 0.000 0.967 60 N CB 1.287 39.988 38.487 0.357 0.000 1.092 60 N HN 0.707 nan 8.380 nan 0.000 0.457 61 S N 3.413 119.308 115.700 0.325 0.000 2.474 61 S HA -0.120 4.353 4.470 0.005 0.000 0.235 61 S C 1.753 176.360 174.600 0.011 0.000 0.997 61 S CA 0.422 58.759 58.200 0.227 0.000 0.949 61 S CB -0.035 63.355 63.200 0.316 0.000 0.766 61 S HN 0.705 nan 8.310 nan 0.000 0.517 62 R N 0.241 120.671 120.500 -0.116 0.000 2.120 62 R HA -0.080 4.263 4.340 0.005 0.000 0.234 62 R C 0.963 176.845 176.300 -0.697 0.000 1.123 62 R CA 1.771 57.575 56.100 -0.493 0.000 0.975 62 R CB -0.163 29.656 30.300 -0.802 0.000 0.866 62 R HN 0.646 nan 8.270 nan 0.000 0.446 63 Y N -4.252 115.849 120.300 -0.330 0.000 2.441 63 Y HA 0.188 4.741 4.550 0.004 0.000 0.266 63 Y C 0.922 176.311 175.900 -0.852 0.000 1.093 63 Y CA -0.729 56.940 58.100 -0.717 0.000 1.246 63 Y CB 0.108 37.870 38.460 -1.164 0.000 1.262 63 Y HN 0.009 nan 8.280 nan 0.000 0.518 64 W N 0.034 121.405 121.300 0.119 0.000 2.735 64 W HA 0.333 4.996 4.660 0.004 0.000 0.264 64 W C 0.466 176.981 176.519 -0.007 0.000 1.233 64 W CA -0.109 57.263 57.345 0.045 0.000 1.408 64 W CB 0.349 29.851 29.460 0.070 0.000 1.038 64 W HN 0.007 nan 8.180 nan 0.000 0.603 65 c N -0.355 118.343 118.600 0.164 0.000 3.090 65 c HA 0.653 5.225 4.570 0.005 0.000 0.305 65 c C -0.637 173.448 174.090 -0.009 0.000 1.292 65 c CA -1.353 55.007 56.329 0.051 0.000 1.482 65 c CB 0.972 43.497 42.510 0.025 0.000 1.897 65 c HN 0.158 nan 8.230 nan 0.000 0.469 66 N N 1.175 119.850 118.700 -0.041 0.000 2.422 66 N HA 0.442 5.185 4.740 0.005 0.000 0.266 66 N C 0.184 175.662 175.510 -0.054 0.000 1.007 66 N CA -0.048 52.979 53.050 -0.037 0.000 0.941 66 N CB 0.997 39.468 38.487 -0.027 0.000 1.115 66 N HN 0.855 nan 8.380 nan 0.000 0.492 67 D N 2.105 122.496 120.400 -0.014 0.000 2.469 67 D HA 0.185 4.828 4.640 0.005 0.000 0.213 67 D C 1.172 177.491 176.300 0.031 0.000 1.135 67 D CA 0.211 54.216 54.000 0.009 0.000 0.834 67 D CB -0.399 40.470 40.800 0.115 0.000 1.009 67 D HN 0.672 nan 8.370 nan 0.000 0.507 68 G N 2.034 110.845 108.800 0.017 0.000 2.228 68 G HA2 -0.416 3.547 3.960 0.005 0.000 0.270 68 G HA3 -0.416 3.547 3.960 0.005 0.000 0.270 68 G C 0.833 175.747 174.900 0.023 0.000 0.976 68 G CA 0.991 46.099 45.100 0.015 0.000 0.636 68 G HN 0.631 nan 8.290 nan 0.000 0.542 69 K N -0.523 119.903 120.400 0.043 0.000 2.506 69 K HA 0.412 4.735 4.320 0.005 0.000 0.204 69 K C -0.169 176.467 176.600 0.061 0.000 1.045 69 K CA 0.054 56.369 56.287 0.048 0.000 1.074 69 K CB 0.610 33.142 32.500 0.053 0.000 0.842 69 K HN 0.148 nan 8.250 nan 0.000 0.514 70 T N 3.519 118.100 114.554 0.045 0.000 2.772 70 T HA 0.320 4.673 4.350 0.005 0.000 0.288 70 T C -2.679 172.011 174.700 -0.015 0.000 0.994 70 T CA -1.648 60.468 62.100 0.028 0.000 0.951 70 T CB 1.576 70.457 68.868 0.021 0.000 0.933 70 T HN 0.011 nan 8.240 nan 0.000 0.447 71 P HA 0.158 nan 4.420 nan 0.000 0.264 71 P C 1.085 178.346 177.300 -0.065 0.000 1.183 71 P CA 0.506 63.587 63.100 -0.032 0.000 0.763 71 P CB 0.229 31.915 31.700 -0.023 0.000 0.807 72 G N 2.150 110.917 108.800 -0.056 0.000 2.380 72 G HA2 -0.184 3.779 3.960 0.005 0.000 0.298 72 G HA3 -0.184 3.779 3.960 0.005 0.000 0.298 72 G C 0.573 175.404 174.900 -0.116 0.000 0.989 72 G CA 0.292 45.349 45.100 -0.071 0.000 0.836 72 G HN 0.846 nan 8.290 nan 0.000 0.511 73 A N -1.444 121.300 122.820 -0.126 0.000 2.296 73 A HA 0.876 5.199 4.320 0.005 0.000 0.264 73 A C 0.777 178.272 177.584 -0.148 0.000 1.097 73 A CA 0.297 52.222 52.037 -0.187 0.000 0.811 73 A CB 1.105 20.012 19.000 -0.154 0.000 1.072 73 A HN 1.831 nan 8.150 nan 0.000 0.495 74 V N -1.660 118.145 119.914 -0.182 0.000 3.164 74 V HA 0.762 4.884 4.120 0.005 0.000 0.313 74 V C -0.468 175.529 176.094 -0.163 0.000 1.188 74 V CA -0.877 61.336 62.300 -0.144 0.000 1.058 74 V CB 2.081 33.826 31.823 -0.130 0.000 1.110 74 V HN 0.802 nan 8.190 nan 0.000 0.453 75 N N 0.088 118.677 118.700 -0.186 0.000 2.791 75 N HA 0.544 5.287 4.740 0.005 0.000 0.265 75 N C 0.593 175.827 175.510 -0.460 0.000 1.580 75 N CA 0.235 53.149 53.050 -0.227 0.000 0.809 75 N CB 1.003 39.394 38.487 -0.161 0.000 1.178 75 N HN 1.019 nan 8.380 nan 0.000 0.499 76 A N 0.245 122.874 122.820 -0.318 0.000 1.940 76 A HA -0.134 4.189 4.320 0.005 0.000 0.219 76 A C 1.953 179.457 177.584 -0.134 0.000 1.176 76 A CA 1.372 53.263 52.037 -0.243 0.000 0.631 76 A CB -0.532 18.384 19.000 -0.141 0.000 0.814 76 A HN 0.649 nan 8.150 nan 0.000 0.446 77 c N -2.144 116.476 118.600 0.034 0.000 2.539 77 c HA 0.202 4.775 4.570 0.005 0.000 0.268 77 c C 0.683 174.842 174.090 0.115 0.000 1.395 77 c CA 0.218 56.625 56.329 0.130 0.000 1.757 77 c CB -1.882 40.737 42.510 0.182 0.000 1.851 77 c HN 0.796 nan 8.230 nan 0.000 0.545 78 H N -0.885 118.235 119.070 0.085 0.000 2.677 78 H HA -0.132 4.427 4.556 0.005 0.000 0.321 78 H C -0.473 174.878 175.328 0.038 0.000 1.171 78 H CA 0.456 56.533 56.048 0.049 0.000 1.139 78 H CB -1.712 28.074 29.762 0.040 0.000 1.515 78 H HN 0.468 nan 8.280 nan 0.000 0.423 79 L N -0.436 120.832 121.223 0.075 0.000 2.376 79 L HA 0.486 4.828 4.340 0.005 0.000 0.258 79 L C 0.324 177.195 176.870 0.002 0.000 1.013 79 L CA -0.989 53.879 54.840 0.046 0.000 0.822 79 L CB 2.161 44.247 42.059 0.046 0.000 1.388 79 L HN 0.233 nan 8.230 nan 0.000 0.413 80 S N -0.470 115.220 115.700 -0.017 0.000 2.584 80 S HA 0.098 4.570 4.470 0.005 0.000 0.273 80 S C 1.052 175.579 174.600 -0.122 0.000 1.311 80 S CA -0.666 57.499 58.200 -0.058 0.000 1.034 80 S CB 1.088 64.262 63.200 -0.044 0.000 0.939 80 S HN 0.711 nan 8.310 nan 0.000 0.513 81 c N 3.362 121.814 118.600 -0.247 0.000 2.419 81 c HA -0.022 4.551 4.570 0.005 0.000 0.283 81 c C 3.040 176.881 174.090 -0.415 0.000 1.373 81 c CA 1.038 57.053 56.329 -0.523 0.000 1.781 81 c CB -1.904 39.876 42.510 -1.217 0.000 1.886 81 c HN 1.007 nan 8.230 nan 0.000 0.520 82 S N 1.109 116.674 115.700 -0.225 0.000 2.383 82 S HA -0.160 4.313 4.470 0.005 0.000 0.229 82 S C 2.025 176.596 174.600 -0.047 0.000 1.030 82 S CA 1.549 59.693 58.200 -0.094 0.000 1.002 82 S CB -0.268 62.905 63.200 -0.045 0.000 0.829 82 S HN 0.650 nan 8.310 nan 0.000 0.467 83 A N 0.864 123.656 122.820 -0.046 0.000 2.070 83 A HA 0.121 4.444 4.320 0.005 0.000 0.220 83 A C 1.819 179.410 177.584 0.012 0.000 1.159 83 A CA 1.023 53.055 52.037 -0.008 0.000 0.656 83 A CB -0.536 18.464 19.000 0.000 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.939 120.287 121.223 0.006 0.000 2.629 84 L HA 0.209 4.552 4.340 0.005 0.000 0.230 84 L C 0.790 177.718 176.870 0.096 0.000 1.151 84 L CA 0.032 54.911 54.840 0.065 0.000 0.924 84 L CB -0.036 42.089 42.059 0.110 0.000 1.137 84 L HN 0.312 nan 8.230 nan 0.000 0.457 85 L N -0.992 120.275 121.223 0.073 0.000 3.069 85 L HA 0.232 4.575 4.340 0.005 0.000 0.271 85 L C 0.467 177.372 176.870 0.059 0.000 1.201 85 L CA -0.125 54.770 54.840 0.091 0.000 1.015 85 L CB 0.373 42.501 42.059 0.115 0.000 1.371 85 L HN 0.273 nan 8.230 nan 0.000 0.574 86 Q N 0.102 119.930 119.800 0.046 0.000 2.312 86 Q HA 0.049 4.391 4.340 0.005 0.000 0.236 86 Q C 0.124 176.151 176.000 0.044 0.000 0.965 86 Q CA -0.457 55.367 55.803 0.035 0.000 0.894 86 Q CB 1.389 30.144 28.738 0.028 0.000 1.225 86 Q HN 0.013 nan 8.270 nan 0.000 0.478 87 D N 0.326 120.741 120.400 0.025 0.000 2.178 87 D HA -0.110 4.533 4.640 0.005 0.000 0.202 87 D C 0.197 176.539 176.300 0.069 0.000 0.974 87 D CA 0.948 54.957 54.000 0.014 0.000 0.841 87 D CB 0.059 40.830 40.800 -0.049 0.000 0.953 87 D HN 0.369 nan 8.370 nan 0.000 0.478 88 N N 1.327 120.058 118.700 0.053 0.000 2.401 88 N HA 0.007 4.750 4.740 0.005 0.000 0.255 88 N C 0.962 176.514 175.510 0.070 0.000 1.110 88 N CA -0.089 53.002 53.050 0.069 0.000 0.949 88 N CB 0.701 39.208 38.487 0.033 0.000 1.110 88 N HN 0.150 nan 8.380 nan 0.000 0.490 89 I N 1.537 122.158 120.570 0.086 0.000 3.646 89 I HA 0.133 4.306 4.170 0.005 0.000 0.301 89 I C 1.575 177.686 176.117 -0.010 0.000 1.276 89 I CA -0.160 61.145 61.300 0.009 0.000 1.254 89 I CB -0.050 37.889 38.000 -0.101 0.000 1.020 89 I HN 0.322 nan 8.210 nan 0.000 0.473 90 A N 2.045 124.864 122.820 -0.002 0.000 1.892 90 A HA -0.234 4.088 4.320 0.005 0.000 0.218 90 A C 1.960 179.534 177.584 -0.016 0.000 1.188 90 A CA 2.320 54.345 52.037 -0.019 0.000 0.631 90 A CB -0.633 18.360 19.000 -0.012 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.447 91 D N -0.178 120.226 120.400 0.006 0.000 2.117 91 D HA -0.027 4.616 4.640 0.005 0.000 0.198 91 D C 2.242 178.563 176.300 0.035 0.000 0.982 91 D CA 1.460 55.471 54.000 0.018 0.000 0.828 91 D CB -0.439 40.377 40.800 0.026 0.000 0.967 91 D HN 0.437 nan 8.370 nan 0.000 0.464 92 A N 0.661 123.515 122.820 0.056 0.000 1.933 92 A HA -0.115 4.208 4.320 0.005 0.000 0.218 92 A C 2.525 180.204 177.584 0.157 0.000 1.175 92 A CA 0.981 53.097 52.037 0.131 0.000 0.628 92 A CB -0.622 18.443 19.000 0.108 0.000 0.814 92 A HN 0.137 nan 8.150 nan 0.000 0.444 93 V N -0.312 119.637 119.914 0.059 0.000 2.358 93 V HA -0.203 3.920 4.120 0.005 0.000 0.246 93 V C 3.050 179.018 176.094 -0.210 0.000 1.047 93 V CA 1.797 64.038 62.300 -0.098 0.000 1.035 93 V CB -1.039 30.689 31.823 -0.158 0.000 0.658 93 V HN 0.608 nan 8.190 nan 0.000 0.452 94 A N -1.270 121.476 122.820 -0.124 0.000 1.933 94 A HA -0.297 4.026 4.320 0.005 0.000 0.218 94 A C 2.401 179.933 177.584 -0.086 0.000 1.175 94 A CA 2.171 54.138 52.037 -0.118 0.000 0.628 94 A CB -1.151 17.822 19.000 -0.045 0.000 0.814 94 A HN 0.606 nan 8.150 nan 0.000 0.444 95 c N -0.947 117.637 118.600 -0.027 0.000 2.466 95 c HA 0.197 4.770 4.570 0.005 0.000 0.278 95 c C 3.178 177.223 174.090 -0.075 0.000 1.288 95 c CA 0.980 57.314 56.329 0.010 0.000 1.722 95 c CB -1.281 41.280 42.510 0.084 0.000 2.017 95 c HN 0.675 nan 8.230 nan 0.000 0.488 96 A N 0.369 123.125 122.820 -0.106 0.000 1.933 96 A HA -0.183 4.140 4.320 0.005 0.000 0.218 96 A C 2.204 179.720 177.584 -0.114 0.000 1.175 96 A CA 1.813 53.767 52.037 -0.139 0.000 0.628 96 A CB -0.552 18.062 19.000 -0.643 0.000 0.814 96 A HN 0.761 nan 8.150 nan 0.000 0.444 97 K N -0.952 119.275 120.400 -0.288 0.000 2.057 97 K HA -0.161 4.162 4.320 0.005 0.000 0.206 97 K C 2.323 178.921 176.600 -0.002 0.000 1.050 97 K CA 1.447 57.544 56.287 -0.315 0.000 0.935 97 K CB -0.147 31.893 32.500 -0.766 0.000 0.715 97 K HN 0.335 nan 8.250 nan 0.000 0.439 98 R N 1.494 121.976 120.500 -0.031 0.000 2.091 98 R HA -0.114 4.229 4.340 0.005 0.000 0.238 98 R C 1.904 178.186 176.300 -0.029 0.000 1.136 98 R CA 1.424 57.557 56.100 0.055 0.000 0.959 98 R CB -0.852 29.518 30.300 0.118 0.000 0.856 98 R HN -0.030 nan 8.270 nan 0.000 0.437 99 V N 0.667 120.376 119.914 -0.341 0.000 2.255 99 V HA -0.253 3.869 4.120 0.005 0.000 0.247 99 V C 2.284 178.205 176.094 -0.288 0.000 1.051 99 V CA 1.980 63.815 62.300 -0.775 0.000 1.018 99 V CB -0.761 30.362 31.823 -1.167 0.000 0.641 99 V HN 0.476 nan 8.190 nan 0.000 0.445 100 V N -1.381 118.505 119.914 -0.047 0.000 3.305 100 V HA -0.042 4.081 4.120 0.005 0.000 0.269 100 V C 2.123 178.265 176.094 0.080 0.000 1.157 100 V CA 1.336 63.667 62.300 0.051 0.000 1.157 100 V CB -1.044 30.894 31.823 0.191 0.000 0.772 100 V HN 0.433 nan 8.190 nan 0.000 0.498 101 R N 0.303 120.870 120.500 0.113 0.000 2.276 101 R HA 0.094 4.437 4.340 0.005 0.000 0.203 101 R C 0.204 176.539 176.300 0.058 0.000 1.017 101 R CA 0.380 56.542 56.100 0.102 0.000 1.010 101 R CB -0.102 30.283 30.300 0.142 0.000 0.900 101 R HN 0.550 nan 8.270 nan 0.000 0.469 102 D N 0.074 120.505 120.400 0.051 0.000 2.354 102 D HA 0.056 4.699 4.640 0.005 0.000 0.247 102 D C -1.238 175.060 176.300 -0.004 0.000 1.138 102 D CA -1.913 52.111 54.000 0.041 0.000 0.958 102 D CB 0.627 41.477 40.800 0.082 0.000 1.144 102 D HN -0.161 nan 8.370 nan 0.000 0.458 103 P HA -0.239 nan 4.420 nan 0.000 0.217 103 P C 0.983 178.258 177.300 -0.041 0.000 1.158 103 P CA 1.545 64.630 63.100 -0.025 0.000 0.887 103 P CB 0.296 31.983 31.700 -0.021 0.000 0.792 104 Q N -0.796 118.974 119.800 -0.051 0.000 2.226 104 Q HA 0.003 4.346 4.340 0.005 0.000 0.204 104 Q C 1.517 177.453 176.000 -0.107 0.000 0.975 104 Q CA 0.956 56.718 55.803 -0.069 0.000 0.866 104 Q CB -0.518 28.174 28.738 -0.076 0.000 0.915 104 Q HN 0.331 nan 8.270 nan 0.000 0.440 105 G N 1.017 109.750 108.800 -0.112 0.000 2.550 105 G HA2 -0.378 3.585 3.960 0.005 0.000 0.277 105 G HA3 -0.378 3.585 3.960 0.005 0.000 0.277 105 G C 0.499 175.273 174.900 -0.210 0.000 1.190 105 G CA 0.136 45.148 45.100 -0.146 0.000 0.971 105 G HN 0.335 nan 8.290 nan 0.000 0.559 106 I N 1.789 122.128 120.570 -0.386 0.000 2.567 106 I HA -0.011 4.162 4.170 0.005 0.000 0.257 106 I C 2.616 178.456 176.117 -0.462 0.000 1.184 106 I CA 1.916 62.850 61.300 -0.611 0.000 1.451 106 I CB -0.336 36.863 38.000 -1.334 0.000 1.089 106 I HN 0.491 nan 8.210 nan 0.000 0.441 107 R N 0.176 120.475 120.500 -0.334 0.000 2.377 107 R HA -0.017 4.326 4.340 0.005 0.000 0.207 107 R C 2.208 178.522 176.300 0.024 0.000 1.075 107 R CA 0.726 56.811 56.100 -0.025 0.000 1.035 107 R CB -0.432 29.881 30.300 0.022 0.000 0.857 107 R HN 0.458 nan 8.270 nan 0.000 0.475 108 A N 0.725 123.489 122.820 -0.094 0.000 1.940 108 A HA -0.132 4.191 4.320 0.005 0.000 0.219 108 A C 0.419 177.898 177.584 -0.176 0.000 1.176 108 A CA 0.654 52.545 52.037 -0.243 0.000 0.631 108 A CB -0.181 18.449 19.000 -0.616 0.000 0.814 108 A HN 0.301 nan 8.150 nan 0.000 0.446 109 W N 0.272 121.575 121.300 0.005 0.000 2.342 109 W HA 0.366 5.028 4.660 0.004 0.000 0.310 109 W C 0.668 177.272 176.519 0.142 0.000 1.128 109 W CA -0.723 56.672 57.345 0.083 0.000 1.322 109 W CB 1.019 30.539 29.460 0.100 0.000 1.251 109 W HN 0.004 nan 8.180 nan 0.000 0.439 110 V N 3.785 123.869 119.914 0.284 0.000 2.594 110 V HA -0.316 3.806 4.120 0.005 0.000 0.253 110 V C 2.275 178.488 176.094 0.198 0.000 1.069 110 V CA 2.400 64.823 62.300 0.205 0.000 1.082 110 V CB -0.950 30.949 31.823 0.127 0.000 0.680 110 V HN 0.721 nan 8.190 nan 0.000 0.469 111 A N -0.917 122.048 122.820 0.242 0.000 1.972 111 A HA -0.271 4.052 4.320 0.005 0.000 0.219 111 A C 1.931 179.595 177.584 0.134 0.000 1.169 111 A CA 1.767 53.900 52.037 0.160 0.000 0.635 111 A CB -0.807 18.320 19.000 0.211 0.000 0.810 111 A HN 0.751 nan 8.150 nan 0.000 0.446 112 W N 0.804 122.150 121.300 0.078 0.000 2.358 112 W HA -0.162 4.501 4.660 0.005 0.000 0.303 112 W C 2.331 178.840 176.519 -0.017 0.000 1.208 112 W CA 1.894 59.249 57.345 0.017 0.000 1.274 112 W CB -0.118 29.361 29.460 0.032 0.000 1.138 112 W HN 0.244 nan 8.180 nan 0.000 0.515 113 R N -0.034 120.575 120.500 0.180 0.000 2.083 113 R HA -0.191 4.152 4.340 0.005 0.000 0.237 113 R C 1.856 178.034 176.300 -0.203 0.000 1.137 113 R CA 1.791 57.872 56.100 -0.033 0.000 0.951 113 R CB -0.846 29.526 30.300 0.119 0.000 0.851 113 R HN 0.233 nan 8.270 nan 0.000 0.434 114 N N 0.229 118.840 118.700 -0.149 0.000 2.142 114 N HA -0.101 4.642 4.740 0.005 0.000 0.186 114 N C 1.515 176.822 175.510 -0.339 0.000 1.023 114 N CA 1.184 54.110 53.050 -0.207 0.000 0.852 114 N CB -0.019 38.364 38.487 -0.173 0.000 0.998 114 N HN 0.177 nan 8.380 nan 0.000 0.424 115 R N -1.001 119.234 120.500 -0.440 0.000 2.335 115 R HA 0.319 4.662 4.340 0.005 0.000 0.210 115 R C 1.016 177.039 176.300 -0.462 0.000 0.892 115 R CA 0.171 55.901 56.100 -0.617 0.000 1.048 115 R CB 0.157 29.763 30.300 -1.156 0.000 1.067 115 R HN 0.283 nan 8.270 nan 0.000 0.524 116 c N -0.242 118.010 118.600 -0.581 0.000 2.683 116 c HA 0.173 4.746 4.570 0.005 0.000 0.491 116 c C 1.231 174.825 174.090 -0.827 0.000 1.342 116 c CA -0.443 55.503 56.329 -0.639 0.000 2.476 116 c CB 0.059 42.066 42.510 -0.838 0.000 3.150 116 c HN 0.377 nan 8.230 nan 0.000 0.551 117 Q N 2.221 121.238 119.800 -1.305 0.000 2.283 117 Q HA 0.003 4.346 4.340 0.005 0.000 0.301 117 Q C -0.079 175.663 176.000 -0.430 0.000 1.063 117 Q CA 0.971 56.158 55.803 -1.026 0.000 0.952 117 Q CB -0.158 28.052 28.738 -0.879 0.000 1.166 117 Q HN 0.671 nan 8.270 nan 0.000 0.381 118 N N 1.848 120.404 118.700 -0.241 0.000 2.725 118 N HA -0.222 4.521 4.740 0.005 0.000 0.249 118 N C -1.147 174.292 175.510 -0.118 0.000 1.103 118 N CA 0.474 53.449 53.050 -0.125 0.000 0.707 118 N CB -0.327 38.099 38.487 -0.102 0.000 1.043 118 N HN 0.530 nan 8.380 nan 0.000 0.553 119 R N 0.347 120.771 120.500 -0.125 0.000 2.892 119 R HA 0.271 4.614 4.340 0.005 0.000 0.265 119 R C -0.673 175.615 176.300 -0.019 0.000 1.025 119 R CA -0.788 55.264 56.100 -0.078 0.000 0.982 119 R CB 0.813 31.056 30.300 -0.095 0.000 1.185 119 R HN 0.003 nan 8.270 nan 0.000 0.484 120 D N 2.176 122.573 120.400 -0.004 0.000 2.402 120 D HA 0.049 4.692 4.640 0.005 0.000 0.235 120 D C 0.910 177.234 176.300 0.041 0.000 1.226 120 D CA -0.108 53.899 54.000 0.011 0.000 0.918 120 D CB 0.715 41.510 40.800 -0.009 0.000 1.043 120 D HN 0.363 nan 8.370 nan 0.000 0.506 121 V N 1.870 121.847 119.914 0.104 0.000 3.596 121 V HA 0.202 4.325 4.120 0.005 0.000 0.289 121 V C 1.963 178.174 176.094 0.195 0.000 1.336 121 V CA -0.045 62.404 62.300 0.248 0.000 1.137 121 V CB -0.412 31.626 31.823 0.358 0.000 0.966 121 V HN 0.269 nan 8.190 nan 0.000 0.428 122 R N 1.805 122.351 120.500 0.077 0.000 2.105 122 R HA -0.213 4.130 4.340 0.005 0.000 0.239 122 R C 2.456 178.764 176.300 0.012 0.000 1.135 122 R CA 2.197 58.331 56.100 0.057 0.000 0.967 122 R CB -0.417 29.900 30.300 0.029 0.000 0.861 122 R HN 0.881 nan 8.270 nan 0.000 0.442 123 Q N -0.414 119.328 119.800 -0.097 0.000 2.308 123 Q HA -0.222 4.121 4.340 0.005 0.000 0.209 123 Q C 1.051 176.950 176.000 -0.167 0.000 0.985 123 Q CA 1.624 57.325 55.803 -0.170 0.000 0.881 123 Q CB -0.381 28.194 28.738 -0.272 0.000 0.917 123 Q HN 0.420 nan 8.270 nan 0.000 0.443 124 Y N 1.024 121.373 120.300 0.082 0.000 2.373 124 Y HA -0.062 4.491 4.550 0.004 0.000 0.293 124 Y C 2.271 178.212 175.900 0.069 0.000 1.129 124 Y CA 1.126 59.284 58.100 0.097 0.000 1.226 124 Y CB 0.260 38.800 38.460 0.134 0.000 1.000 124 Y HN 0.247 nan 8.280 nan 0.000 0.549 125 V N -3.338 116.685 119.914 0.181 0.000 3.528 125 V HA 0.206 4.329 4.120 0.005 0.000 0.294 125 V C 0.320 176.454 176.094 0.067 0.000 1.404 125 V CA -0.367 62.003 62.300 0.116 0.000 1.065 125 V CB -0.244 31.650 31.823 0.117 0.000 0.904 125 V HN -0.022 nan 8.190 nan 0.000 0.435 126 Q N 1.989 121.819 119.800 0.049 0.000 2.274 126 Q HA 0.344 4.687 4.340 0.005 0.000 0.280 126 Q C 1.427 177.442 176.000 0.024 0.000 1.047 126 Q CA 1.310 57.130 55.803 0.028 0.000 0.907 126 Q CB 0.536 29.279 28.738 0.010 0.000 1.171 126 Q HN 0.988 nan 8.270 nan 0.000 0.381 127 G N 1.939 110.752 108.800 0.021 0.000 2.162 127 G HA2 -0.325 3.638 3.960 0.005 0.000 0.260 127 G HA3 -0.325 3.638 3.960 0.005 0.000 0.260 127 G C 0.699 175.610 174.900 0.017 0.000 0.976 127 G CA 0.263 45.373 45.100 0.017 0.000 0.655 127 G HN 0.672 nan 8.290 nan 0.000 0.533 128 c N 0.517 119.131 118.600 0.022 0.000 2.696 128 c HA 0.540 5.113 4.570 0.005 0.000 0.264 128 c C 2.283 176.383 174.090 0.018 0.000 1.288 128 c CA 0.467 56.807 56.329 0.019 0.000 1.717 128 c CB -0.919 41.603 42.510 0.021 0.000 1.893 128 c HN 2.058 nan 8.230 nan 0.000 0.577 129 G N 1.502 110.314 108.800 0.020 0.000 2.221 129 G HA2 -0.155 3.808 3.960 0.005 0.000 0.265 129 G HA3 -0.155 3.808 3.960 0.005 0.000 0.265 129 G C 0.016 174.928 174.900 0.021 0.000 1.041 129 G CA 0.626 45.737 45.100 0.018 0.000 0.807 129 G HN 0.921 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.930 119.914 0.027 0.000 2.409 130 V HA 0.000 4.123 4.120 0.005 0.000 0.244 130 V CA 0.000 62.319 62.300 0.032 0.000 1.235 130 V CB 0.000 31.845 31.823 0.037 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556