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 1c64_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.773 176.300 -0.878 0.000 1.140 1 M CA 0.000 54.792 55.300 -0.847 0.000 0.988 1 M CB 0.000 31.738 32.600 -1.436 0.000 1.302 2 N N 1.051 119.294 118.700 -0.761 0.000 3.277 2 N HA 0.449 5.189 4.740 0.000 0.000 0.278 2 N C -0.129 175.193 175.510 -0.313 0.000 1.544 2 N CA -0.504 52.309 53.050 -0.395 0.000 0.869 2 N CB 0.165 38.603 38.487 -0.083 0.000 1.584 2 N HN 0.635 nan 8.380 nan 0.000 0.564 3 I N -0.264 120.250 120.570 -0.092 0.000 2.151 3 I HA -0.086 4.084 4.170 0.000 0.000 0.243 3 I C 1.268 177.224 176.117 -0.268 0.000 1.080 3 I CA 1.570 62.766 61.300 -0.173 0.000 1.339 3 I CB -0.509 37.361 38.000 -0.217 0.000 1.039 3 I HN 0.594 nan 8.210 nan 0.000 0.409 4 F N 0.850 120.729 119.950 -0.118 0.000 2.084 4 F HA -0.170 4.357 4.527 0.001 0.000 0.296 4 F C 2.526 178.376 175.800 0.082 0.000 1.111 4 F CA 1.888 59.871 58.000 -0.028 0.000 1.224 4 F CB -0.808 38.155 39.000 -0.062 0.000 0.991 4 F HN 0.098 nan 8.300 nan 0.000 0.471 5 E N -0.121 120.147 120.200 0.113 0.000 2.110 5 E HA -0.250 4.100 4.350 0.000 0.000 0.193 5 E C 2.193 178.748 176.600 -0.075 0.000 0.988 5 E CA 1.170 57.572 56.400 0.004 0.000 0.804 5 E CB -0.283 29.339 29.700 -0.130 0.000 0.745 5 E HN 0.423 nan 8.360 nan 0.000 0.458 6 M N 0.724 120.199 119.600 -0.207 0.000 2.065 6 M HA -0.217 4.263 4.480 0.000 0.000 0.259 6 M C 2.121 178.355 176.300 -0.110 0.000 1.071 6 M CA 1.667 56.775 55.300 -0.319 0.000 1.109 6 M CB -0.069 32.307 32.600 -0.373 0.000 1.313 6 M HN 0.141 nan 8.290 nan 0.000 0.408 7 L N -0.336 120.847 121.223 -0.067 0.000 2.201 7 L HA -0.166 4.174 4.340 0.000 0.000 0.212 7 L C 2.536 179.360 176.870 -0.076 0.000 1.105 7 L CA 0.749 55.542 54.840 -0.079 0.000 0.775 7 L CB -0.541 41.407 42.059 -0.184 0.000 0.913 7 L HN 0.339 nan 8.230 nan 0.000 0.440 8 R N 0.789 121.278 120.500 -0.018 0.000 2.148 8 R HA -0.097 4.244 4.340 0.000 0.000 0.227 8 R C 1.924 178.193 176.300 -0.051 0.000 1.103 8 R CA 1.446 57.469 56.100 -0.128 0.000 0.983 8 R CB -0.412 29.870 30.300 -0.030 0.000 0.874 8 R HN 0.278 nan 8.270 nan 0.000 0.451 9 I N 0.238 120.822 120.570 0.023 0.000 2.233 9 I HA -0.194 3.976 4.170 0.000 0.000 0.243 9 I C 1.320 177.491 176.117 0.089 0.000 1.093 9 I CA 1.408 62.755 61.300 0.078 0.000 1.380 9 I CB -0.208 37.903 38.000 0.184 0.000 1.067 9 I HN 0.146 nan 8.210 nan 0.000 0.413 10 D N 0.362 120.839 120.400 0.128 0.000 2.224 10 D HA -0.121 4.520 4.640 0.000 0.000 0.205 10 D C 2.025 178.374 176.300 0.081 0.000 0.965 10 D CA 1.005 55.084 54.000 0.132 0.000 0.852 10 D CB 0.009 40.923 40.800 0.189 0.000 0.947 10 D HN 0.327 nan 8.370 nan 0.000 0.494 11 E N -0.132 120.088 120.200 0.033 0.000 2.340 11 E HA 0.222 4.572 4.350 0.000 0.000 0.198 11 E C 1.370 177.975 176.600 0.009 0.000 0.961 11 E CA 0.484 56.915 56.400 0.053 0.000 0.905 11 E CB 0.788 30.513 29.700 0.042 0.000 0.884 11 E HN 0.177 nan 8.360 nan 0.000 0.491 12 G N 1.639 110.412 108.800 -0.045 0.000 2.693 12 G HA2 -0.212 3.748 3.960 0.000 0.000 0.226 12 G HA3 -0.212 3.748 3.960 0.000 0.000 0.226 12 G C -0.931 173.914 174.900 -0.091 0.000 1.354 12 G CA -0.106 44.952 45.100 -0.071 0.000 0.873 12 G HN 0.196 nan 8.290 nan 0.000 0.562 13 L N -0.387 120.782 121.223 -0.090 0.000 2.476 13 L HA 0.874 5.215 4.340 0.000 0.000 0.269 13 L C -0.298 176.537 176.870 -0.058 0.000 0.965 13 L CA -0.669 54.134 54.840 -0.062 0.000 0.845 13 L CB 1.836 43.858 42.059 -0.062 0.000 1.259 13 L HN 0.844 nan 8.230 nan 0.000 0.403 14 R N 5.262 125.762 120.500 -0.000 0.000 2.538 14 R HA 0.495 4.835 4.340 0.000 0.000 0.292 14 R C -0.033 176.341 176.300 0.124 0.000 1.008 14 R CA -0.690 55.412 56.100 0.003 0.000 0.896 14 R CB 1.920 32.110 30.300 -0.184 0.000 1.187 14 R HN 0.742 nan 8.270 nan 0.000 0.440 15 L N 1.133 122.405 121.223 0.081 0.000 2.591 15 L HA 0.209 4.550 4.340 0.000 0.000 0.228 15 L C 0.730 177.660 176.870 0.099 0.000 1.133 15 L CA 0.627 55.518 54.840 0.085 0.000 0.880 15 L CB -0.078 42.010 42.059 0.048 0.000 1.033 15 L HN 0.258 nan 8.230 nan 0.000 0.450 16 K N 1.047 121.529 120.400 0.137 0.000 2.318 16 K HA 0.442 4.762 4.320 0.000 0.000 0.249 16 K C -0.369 176.356 176.600 0.209 0.000 0.942 16 K CA -0.914 55.453 56.287 0.133 0.000 0.808 16 K CB 2.481 35.045 32.500 0.107 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 4.559 125.210 120.570 0.135 0.000 2.826 17 I HA -0.155 4.015 4.170 0.000 0.000 0.295 17 I C 0.033 176.289 176.117 0.231 0.000 1.213 17 I CA 0.641 62.014 61.300 0.121 0.000 1.436 17 I CB -0.220 37.794 38.000 0.025 0.000 1.348 17 I HN 0.498 nan 8.210 nan 0.000 0.570 18 Y N 4.497 124.904 120.300 0.179 0.000 2.638 18 Y HA 0.652 5.202 4.550 0.000 0.000 0.339 18 Y C -1.133 174.876 175.900 0.182 0.000 1.084 18 Y CA -1.604 56.593 58.100 0.162 0.000 1.068 18 Y CB 0.943 39.460 38.460 0.095 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.480 19 K N 2.287 122.818 120.400 0.218 0.000 2.159 19 K HA 0.204 4.525 4.320 0.000 0.000 0.266 19 K C -0.822 175.865 176.600 0.143 0.000 0.975 19 K CA -0.829 55.463 56.287 0.008 0.000 0.865 19 K CB 1.215 33.654 32.500 -0.102 0.000 1.087 19 K HN 0.867 nan 8.250 nan 0.000 0.446 20 D N 0.689 121.108 120.400 0.032 0.000 2.414 20 D HA -0.079 4.562 4.640 0.000 0.000 0.259 20 D C 1.103 177.425 176.300 0.036 0.000 1.269 20 D CA -0.127 53.951 54.000 0.129 0.000 1.028 20 D CB 0.164 41.037 40.800 0.123 0.000 1.093 20 D HN 0.583 nan 8.370 nan 0.000 0.545 21 T N -2.809 111.777 114.554 0.054 0.000 2.929 21 T HA -0.143 4.207 4.350 0.000 0.000 0.271 21 T C 1.016 175.670 174.700 -0.077 0.000 1.085 21 T CA 0.955 63.058 62.100 0.005 0.000 1.125 21 T CB -0.238 68.652 68.868 0.037 0.000 0.874 21 T HN 0.450 nan 8.240 nan 0.000 0.494 22 E N 0.933 121.030 120.200 -0.171 0.000 2.479 22 E HA 0.259 4.609 4.350 0.000 0.000 0.193 22 E C 1.606 177.811 176.600 -0.658 0.000 1.049 22 E CA 0.509 56.679 56.400 -0.383 0.000 0.870 22 E CB 0.067 29.490 29.700 -0.462 0.000 0.944 22 E HN 0.728 nan 8.360 nan 0.000 0.492 23 G N 1.253 109.774 108.800 -0.466 0.000 2.132 23 G HA2 -0.266 3.694 3.960 0.000 0.000 0.234 23 G HA3 -0.266 3.694 3.960 0.000 0.000 0.234 23 G C -0.290 174.310 174.900 -0.500 0.000 0.989 23 G CA -0.031 44.817 45.100 -0.420 0.000 0.676 23 G HN 0.138 nan 8.290 nan 0.000 0.522 24 Y N -0.473 119.713 120.300 -0.191 0.000 2.352 24 Y HA 0.635 5.185 4.550 0.000 0.000 0.326 24 Y C 0.767 176.510 175.900 -0.262 0.000 1.166 24 Y CA -2.094 55.860 58.100 -0.244 0.000 1.182 24 Y CB 0.461 38.850 38.460 -0.119 0.000 1.216 24 Y HN 0.153 nan 8.280 nan 0.000 0.474 25 Y N 1.244 121.617 120.300 0.122 0.000 2.632 25 Y HA 0.256 4.806 4.550 0.000 0.000 0.329 25 Y C 0.608 176.431 175.900 -0.128 0.000 1.174 25 Y CA 0.166 58.246 58.100 -0.033 0.000 1.469 25 Y CB 0.015 38.468 38.460 -0.011 0.000 1.242 25 Y HN 0.475 nan 8.280 nan 0.000 0.540 26 T N 4.507 118.963 114.554 -0.163 0.000 2.864 26 T HA 0.704 5.055 4.350 0.000 0.000 0.299 26 T C -1.192 173.229 174.700 -0.465 0.000 1.166 26 T CA -0.726 61.163 62.100 -0.351 0.000 1.007 26 T CB 2.100 70.627 68.868 -0.569 0.000 1.219 26 T HN 0.497 nan 8.240 nan 0.000 0.506 27 I N -0.287 120.201 120.570 -0.137 0.000 3.102 27 I HA 0.589 4.759 4.170 0.000 0.000 0.310 27 I C 0.596 176.876 176.117 0.270 0.000 1.246 27 I CA 0.273 61.633 61.300 0.100 0.000 0.979 27 I CB 1.701 39.765 38.000 0.106 0.000 1.267 27 I HN 0.930 nan 8.210 nan 0.000 0.451 28 G N 4.585 113.559 108.800 0.290 0.000 2.531 28 G HA2 -0.284 3.677 3.960 0.000 0.000 0.274 28 G HA3 -0.284 3.677 3.960 0.000 0.000 0.274 28 G C -0.098 174.917 174.900 0.191 0.000 1.159 28 G CA 0.272 45.492 45.100 0.200 0.000 0.969 28 G HN 0.694 nan 8.290 nan 0.000 0.554 29 I N 2.844 123.475 120.570 0.102 0.000 2.234 29 I HA 0.463 4.634 4.170 0.000 0.000 0.287 29 I C 1.450 177.696 176.117 0.215 0.000 1.131 29 I CA 1.013 62.289 61.300 -0.041 0.000 1.335 29 I CB 0.081 37.721 38.000 -0.600 0.000 1.511 29 I HN 1.811 nan 8.210 nan 0.000 0.588 30 G N 2.575 111.575 108.800 0.332 0.000 2.176 30 G HA2 -0.347 3.613 3.960 0.000 0.000 0.252 30 G HA3 -0.347 3.613 3.960 0.000 0.000 0.252 30 G C 0.182 175.252 174.900 0.283 0.000 1.024 30 G CA -0.036 45.300 45.100 0.395 0.000 0.755 30 G HN 0.722 nan 8.290 nan 0.000 0.507 31 H N -0.199 118.968 119.070 0.162 0.000 2.911 31 H HA 0.541 5.097 4.556 0.000 0.000 0.273 31 H C 0.706 176.032 175.328 -0.004 0.000 1.157 31 H CA -0.831 55.255 56.048 0.064 0.000 1.402 31 H CB 0.344 30.162 29.762 0.094 0.000 1.463 31 H HN 0.373 nan 8.280 nan 0.000 0.475 32 L N 5.368 126.349 121.223 -0.404 0.000 2.499 32 L HA 0.051 4.392 4.340 0.000 0.000 0.273 32 L C -0.204 176.497 176.870 -0.282 0.000 1.195 32 L CA 0.531 55.212 54.840 -0.266 0.000 0.882 32 L CB 0.316 42.241 42.059 -0.224 0.000 1.133 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 2.991 124.162 121.223 -0.087 0.000 2.286 33 L HA 0.290 4.630 4.340 0.000 0.000 0.203 33 L C 0.799 177.651 176.870 -0.030 0.000 1.068 33 L CA 0.634 55.468 54.840 -0.009 0.000 0.811 33 L CB 0.009 42.108 42.059 0.068 0.000 0.989 33 L HN 0.795 nan 8.230 nan 0.000 0.467 34 T N -1.727 112.816 114.554 -0.018 0.000 2.830 34 T HA 0.221 4.572 4.350 0.000 0.000 0.322 34 T C -0.467 174.156 174.700 -0.128 0.000 1.501 34 T CA -0.643 61.426 62.100 -0.050 0.000 1.036 34 T CB 1.483 70.366 68.868 0.026 0.000 1.379 34 T HN -0.003 nan 8.240 nan 0.000 0.493 35 K N 1.048 121.286 120.400 -0.270 0.000 2.404 35 K HA 0.200 4.520 4.320 0.000 0.000 0.194 35 K C 0.832 177.387 176.600 -0.076 0.000 1.023 35 K CA -0.102 55.883 56.287 -0.503 0.000 1.094 35 K CB 0.400 32.484 32.500 -0.693 0.000 0.841 35 K HN 0.402 nan 8.250 nan 0.000 0.523 36 S N 2.298 118.010 115.700 0.021 0.000 2.548 36 S HA 0.137 4.607 4.470 0.000 0.000 0.277 36 S C -1.754 172.972 174.600 0.210 0.000 1.315 36 S CA -1.498 56.760 58.200 0.096 0.000 1.050 36 S CB 0.781 64.022 63.200 0.068 0.000 0.918 36 S HN -0.032 nan 8.310 nan 0.000 0.497 37 P HA 0.065 nan 4.420 nan 0.000 0.242 37 P C 0.026 177.518 177.300 0.319 0.000 1.197 37 P CA 0.208 63.427 63.100 0.199 0.000 0.765 37 P CB -0.062 31.704 31.700 0.111 0.000 0.936 38 S N 0.342 116.202 115.700 0.266 0.000 2.430 38 S HA 0.223 4.693 4.470 0.000 0.000 0.289 38 S C 0.993 175.595 174.600 0.003 0.000 1.143 38 S CA -0.726 57.561 58.200 0.145 0.000 1.067 38 S CB 0.216 63.453 63.200 0.062 0.000 0.964 38 S HN -0.117 nan 8.310 nan 0.000 0.485 39 L N 6.213 127.353 121.223 -0.138 0.000 2.131 39 L HA -0.007 4.333 4.340 0.000 0.000 0.210 39 L C 1.951 178.649 176.870 -0.286 0.000 1.092 39 L CA 1.775 56.320 54.840 -0.492 0.000 0.759 39 L CB -0.551 41.278 42.059 -0.385 0.000 0.903 39 L HN 0.702 nan 8.230 nan 0.000 0.435 40 N N 0.100 118.720 118.700 -0.135 0.000 2.120 40 N HA -0.164 4.576 4.740 0.000 0.000 0.188 40 N C 1.821 177.284 175.510 -0.079 0.000 1.024 40 N CA 1.498 54.495 53.050 -0.088 0.000 0.852 40 N CB -0.261 38.200 38.487 -0.043 0.000 1.003 40 N HN 0.524 nan 8.380 nan 0.000 0.424 41 A N 1.372 124.155 122.820 -0.061 0.000 1.902 41 A HA 0.005 4.326 4.320 0.000 0.000 0.217 41 A C 2.425 179.975 177.584 -0.056 0.000 1.181 41 A CA 1.832 53.847 52.037 -0.036 0.000 0.623 41 A CB -0.688 18.314 19.000 0.002 0.000 0.818 41 A HN 0.335 nan 8.150 nan 0.000 0.443 42 A N -0.198 122.550 122.820 -0.120 0.000 1.898 42 A HA -0.143 4.178 4.320 0.000 0.000 0.216 42 A C 2.102 179.619 177.584 -0.112 0.000 1.181 42 A CA 1.702 53.660 52.037 -0.133 0.000 0.620 42 A CB -0.404 18.379 19.000 -0.362 0.000 0.819 42 A HN 0.531 nan 8.150 nan 0.000 0.442 43 K N -0.380 119.936 120.400 -0.140 0.000 2.147 43 K HA -0.098 4.222 4.320 0.000 0.000 0.205 43 K C 2.389 178.959 176.600 -0.050 0.000 1.049 43 K CA 1.277 57.510 56.287 -0.089 0.000 0.936 43 K CB -0.195 32.253 32.500 -0.086 0.000 0.722 43 K HN 0.463 nan 8.250 nan 0.000 0.446 44 S N 1.103 116.776 115.700 -0.046 0.000 2.355 44 S HA -0.133 4.337 4.470 0.000 0.000 0.222 44 S C 1.816 176.408 174.600 -0.014 0.000 1.031 44 S CA 1.101 59.286 58.200 -0.026 0.000 0.993 44 S CB -0.015 63.172 63.200 -0.023 0.000 0.859 44 S HN 0.191 nan 8.310 nan 0.000 0.453 45 E N 0.885 121.079 120.200 -0.011 0.000 2.110 45 E HA -0.107 4.243 4.350 0.000 0.000 0.193 45 E C 2.070 178.681 176.600 0.019 0.000 0.988 45 E CA 0.749 57.154 56.400 0.009 0.000 0.804 45 E CB -0.572 29.138 29.700 0.018 0.000 0.745 45 E HN 0.457 nan 8.360 nan 0.000 0.458 46 L N 2.030 123.258 121.223 0.007 0.000 2.012 46 L HA -0.190 4.150 4.340 0.000 0.000 0.210 46 L C 1.515 178.383 176.870 -0.004 0.000 1.073 46 L CA 1.969 56.814 54.840 0.008 0.000 0.748 46 L CB -0.558 41.499 42.059 -0.004 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.446 119.949 120.400 -0.008 0.000 2.144 47 D HA -0.225 4.415 4.640 0.000 0.000 0.199 47 D C 2.132 178.428 176.300 -0.007 0.000 0.984 47 D CA 1.416 55.411 54.000 -0.009 0.000 0.834 47 D CB -0.088 40.705 40.800 -0.011 0.000 0.955 47 D HN 0.426 nan 8.370 nan 0.000 0.465 48 K N 0.754 121.152 120.400 -0.003 0.000 2.057 48 K HA -0.082 4.238 4.320 0.000 0.000 0.207 48 K C 1.999 178.599 176.600 0.001 0.000 1.049 48 K CA 1.340 57.628 56.287 0.000 0.000 0.931 48 K CB -0.050 32.453 32.500 0.005 0.000 0.714 48 K HN 0.022 nan 8.250 nan 0.000 0.440 49 A N 1.021 123.842 122.820 0.002 0.000 1.933 49 A HA -0.098 4.223 4.320 0.000 0.000 0.218 49 A C 1.976 179.540 177.584 -0.033 0.000 1.175 49 A CA 1.265 53.293 52.037 -0.015 0.000 0.628 49 A CB -0.360 18.622 19.000 -0.030 0.000 0.814 49 A HN 0.316 nan 8.150 nan 0.000 0.444 50 I N -1.781 118.772 120.570 -0.028 0.000 2.585 50 I HA 0.109 4.280 4.170 0.000 0.000 0.254 50 I C 1.866 177.975 176.117 -0.014 0.000 1.129 50 I CA 1.485 62.771 61.300 -0.024 0.000 1.455 50 I CB -1.498 36.489 38.000 -0.022 0.000 1.111 50 I HN 0.532 nan 8.210 nan 0.000 0.433 51 G N 2.529 111.323 108.800 -0.010 0.000 2.131 51 G HA2 -0.227 3.734 3.960 0.000 0.000 0.223 51 G HA3 -0.227 3.734 3.960 0.000 0.000 0.223 51 G C 0.352 175.249 174.900 -0.006 0.000 0.990 51 G CA 0.340 45.436 45.100 -0.007 0.000 0.671 51 G HN 0.603 nan 8.290 nan 0.000 0.521 52 R N -1.541 118.955 120.500 -0.006 0.000 2.741 52 R HA 0.470 4.810 4.340 0.000 0.000 0.274 52 R C -1.254 175.043 176.300 -0.006 0.000 1.029 52 R CA -1.030 55.067 56.100 -0.005 0.000 0.880 52 R CB 0.237 30.535 30.300 -0.004 0.000 1.264 52 R HN 0.020 nan 8.270 nan 0.000 0.465 53 N N 0.945 119.642 118.700 -0.005 0.000 2.415 53 N HA 0.015 4.756 4.740 0.000 0.000 0.250 53 N C 0.252 175.759 175.510 -0.005 0.000 1.127 53 N CA 0.373 53.419 53.050 -0.006 0.000 0.945 53 N CB 1.288 39.772 38.487 -0.006 0.000 1.196 53 N HN 0.678 nan 8.380 nan 0.000 0.499 54 T N 0.245 114.795 114.554 -0.007 0.000 3.044 54 T HA -0.041 4.309 4.350 0.000 0.000 0.255 54 T C 0.983 175.680 174.700 -0.004 0.000 1.073 54 T CA 0.269 62.367 62.100 -0.004 0.000 1.125 54 T CB -0.017 68.849 68.868 -0.003 0.000 0.908 54 T HN 0.645 nan 8.240 nan 0.000 0.480 55 N N 0.851 119.546 118.700 -0.009 0.000 2.782 55 N HA -0.156 4.584 4.740 0.000 0.000 0.251 55 N C 0.923 176.427 175.510 -0.009 0.000 1.101 55 N CA 1.576 54.620 53.050 -0.010 0.000 0.764 55 N CB -1.637 36.847 38.487 -0.005 0.000 1.122 55 N HN 1.292 nan 8.380 nan 0.000 0.561 56 G N -2.526 106.268 108.800 -0.011 0.000 2.136 56 G HA2 -0.172 3.789 3.960 0.000 0.000 0.242 56 G HA3 -0.172 3.789 3.960 0.000 0.000 0.242 56 G C -0.165 174.745 174.900 0.017 0.000 0.989 56 G CA 0.348 45.444 45.100 -0.006 0.000 0.682 56 G HN 1.086 nan 8.290 nan 0.000 0.522 57 V N 1.461 121.386 119.914 0.018 0.000 2.638 57 V HA 0.800 4.921 4.120 0.000 0.000 0.306 57 V C 0.453 176.561 176.094 0.024 0.000 1.052 57 V CA -0.468 61.849 62.300 0.028 0.000 0.885 57 V CB 1.904 33.741 31.823 0.023 0.000 0.999 57 V HN 0.738 nan 8.190 nan 0.000 0.424 58 I N 0.840 121.429 120.570 0.032 0.000 3.206 58 I HA 0.917 5.087 4.170 0.000 0.000 0.313 58 I C 0.218 176.350 176.117 0.025 0.000 1.103 58 I CA -0.642 60.672 61.300 0.024 0.000 0.985 58 I CB 2.519 40.533 38.000 0.023 0.000 1.240 58 I HN 0.656 nan 8.210 nan 0.000 0.464 59 T N -1.274 113.292 114.554 0.020 0.000 2.897 59 T HA 0.330 4.680 4.350 0.000 0.000 0.278 59 T C 0.766 175.481 174.700 0.025 0.000 0.981 59 T CA -0.431 61.681 62.100 0.020 0.000 0.973 59 T CB 1.793 70.670 68.868 0.014 0.000 1.092 59 T HN 0.902 nan 8.240 nan 0.000 0.543 60 K N 0.200 120.613 120.400 0.022 0.000 2.057 60 K HA -0.164 4.157 4.320 0.000 0.000 0.207 60 K C 1.628 178.248 176.600 0.032 0.000 1.049 60 K CA 2.003 58.305 56.287 0.025 0.000 0.931 60 K CB -0.507 32.004 32.500 0.018 0.000 0.714 60 K HN 0.695 nan 8.250 nan 0.000 0.440 61 D N 0.193 120.607 120.400 0.025 0.000 2.144 61 D HA -0.128 4.512 4.640 0.000 0.000 0.199 61 D C 1.608 177.928 176.300 0.034 0.000 0.984 61 D CA 1.307 55.323 54.000 0.026 0.000 0.834 61 D CB 0.179 40.988 40.800 0.015 0.000 0.955 61 D HN 0.331 nan 8.370 nan 0.000 0.465 62 E N 0.006 120.222 120.200 0.026 0.000 2.072 62 E HA -0.137 4.213 4.350 0.000 0.000 0.191 62 E C 2.113 178.734 176.600 0.034 0.000 0.985 62 E CA 0.884 57.296 56.400 0.021 0.000 0.801 62 E CB -0.067 29.639 29.700 0.010 0.000 0.750 62 E HN 0.244 nan 8.360 nan 0.000 0.452 63 A N 1.288 124.137 122.820 0.048 0.000 1.908 63 A HA -0.259 4.062 4.320 0.000 0.000 0.218 63 A C 1.907 179.571 177.584 0.133 0.000 1.181 63 A CA 1.602 53.682 52.037 0.072 0.000 0.627 63 A CB -0.438 18.601 19.000 0.065 0.000 0.818 63 A HN 0.171 nan 8.150 nan 0.000 0.445 64 E N -0.708 119.574 120.200 0.136 0.000 2.150 64 E HA -0.178 4.173 4.350 0.000 0.000 0.193 64 E C 2.056 178.783 176.600 0.212 0.000 0.985 64 E CA 1.236 57.768 56.400 0.221 0.000 0.814 64 E CB -0.070 29.715 29.700 0.143 0.000 0.752 64 E HN 0.665 nan 8.360 nan 0.000 0.466 65 K N 0.864 121.337 120.400 0.122 0.000 2.025 65 K HA -0.107 4.213 4.320 0.000 0.000 0.207 65 K C 2.083 178.748 176.600 0.108 0.000 1.049 65 K CA 0.776 57.117 56.287 0.089 0.000 0.933 65 K CB 0.007 32.532 32.500 0.041 0.000 0.714 65 K HN 0.068 nan 8.250 nan 0.000 0.438 66 L N 0.316 121.590 121.223 0.085 0.000 2.079 66 L HA -0.192 4.148 4.340 0.000 0.000 0.210 66 L C 2.423 179.451 176.870 0.263 0.000 1.081 66 L CA 0.997 55.868 54.840 0.053 0.000 0.752 66 L CB -0.472 41.498 42.059 -0.148 0.000 0.896 66 L HN 0.237 nan 8.230 nan 0.000 0.433 67 F N 1.454 121.505 119.950 0.167 0.000 2.102 67 F HA -0.198 4.329 4.527 0.001 0.000 0.298 67 F C 2.427 178.417 175.800 0.315 0.000 1.105 67 F CA 1.442 59.610 58.000 0.280 0.000 1.239 67 F CB -0.543 38.611 39.000 0.256 0.000 0.991 67 F HN 0.115 nan 8.300 nan 0.000 0.474 68 N N 0.582 119.433 118.700 0.251 0.000 2.104 68 N HA -0.209 4.531 4.740 0.000 0.000 0.190 68 N C 1.858 177.448 175.510 0.134 0.000 1.024 68 N CA 1.689 54.844 53.050 0.176 0.000 0.853 68 N CB -0.637 37.910 38.487 0.100 0.000 1.008 68 N HN 0.515 nan 8.380 nan 0.000 0.424 69 Q N 0.327 120.206 119.800 0.132 0.000 2.084 69 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 69 Q C 1.127 177.194 176.000 0.112 0.000 0.978 69 Q CA 1.121 56.985 55.803 0.102 0.000 0.844 69 Q CB -0.005 28.786 28.738 0.088 0.000 0.898 69 Q HN 0.344 nan 8.270 nan 0.000 0.426 70 D N -0.194 120.316 120.400 0.184 0.000 2.144 70 D HA -0.108 4.532 4.640 0.000 0.000 0.200 70 D C 1.937 178.336 176.300 0.165 0.000 0.978 70 D CA 0.816 54.919 54.000 0.172 0.000 0.833 70 D CB -0.029 40.944 40.800 0.290 0.000 0.961 70 D HN 0.052 nan 8.370 nan 0.000 0.470 71 V N 0.854 120.840 119.914 0.120 0.000 2.358 71 V HA -0.217 3.903 4.120 0.000 0.000 0.246 71 V C 2.011 178.084 176.094 -0.035 0.000 1.047 71 V CA 1.652 63.923 62.300 -0.048 0.000 1.035 71 V CB -0.425 31.069 31.823 -0.548 0.000 0.658 71 V HN 0.043 nan 8.190 nan 0.000 0.452 72 D N 0.154 120.557 120.400 0.005 0.000 2.104 72 D HA -0.175 4.466 4.640 0.000 0.000 0.194 72 D C 2.170 178.467 176.300 -0.005 0.000 0.994 72 D CA 1.623 55.630 54.000 0.012 0.000 0.830 72 D CB -0.207 40.617 40.800 0.040 0.000 0.959 72 D HN 0.387 nan 8.370 nan 0.000 0.452 73 A N 0.327 123.151 122.820 0.006 0.000 1.940 73 A HA -0.062 4.259 4.320 0.000 0.000 0.219 73 A C 2.265 179.831 177.584 -0.030 0.000 1.176 73 A CA 2.145 54.175 52.037 -0.012 0.000 0.631 73 A CB -0.933 18.062 19.000 -0.008 0.000 0.814 73 A HN 0.298 nan 8.150 nan 0.000 0.446 74 A N -0.543 122.268 122.820 -0.014 0.000 1.877 74 A HA 0.003 4.323 4.320 0.000 0.000 0.216 74 A C 2.238 179.782 177.584 -0.067 0.000 1.186 74 A CA 1.805 53.831 52.037 -0.019 0.000 0.620 74 A CB -0.952 18.087 19.000 0.064 0.000 0.822 74 A HN 0.399 nan 8.150 nan 0.000 0.443 75 V N 0.226 120.092 119.914 -0.081 0.000 2.295 75 V HA -0.240 3.880 4.120 0.000 0.000 0.246 75 V C 2.735 178.725 176.094 -0.174 0.000 1.049 75 V CA 2.053 64.260 62.300 -0.155 0.000 1.024 75 V CB -0.840 30.916 31.823 -0.112 0.000 0.648 75 V HN 0.432 nan 8.190 nan 0.000 0.447 76 R N 0.687 121.125 120.500 -0.104 0.000 2.091 76 R HA -0.100 4.240 4.340 0.000 0.000 0.238 76 R C 2.451 178.693 176.300 -0.096 0.000 1.136 76 R CA 1.516 57.562 56.100 -0.091 0.000 0.959 76 R CB -1.565 28.703 30.300 -0.054 0.000 0.856 76 R HN 0.578 nan 8.270 nan 0.000 0.437 77 G N 1.043 109.791 108.800 -0.087 0.000 2.440 77 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 77 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 77 G C 1.672 176.512 174.900 -0.099 0.000 1.154 77 G CA 0.651 45.703 45.100 -0.079 0.000 0.767 77 G HN 0.249 nan 8.290 nan 0.000 0.552 78 I N 0.447 120.930 120.570 -0.146 0.000 2.127 78 I HA -0.184 3.987 4.170 0.000 0.000 0.241 78 I C 2.708 178.712 176.117 -0.188 0.000 1.075 78 I CA 0.972 62.161 61.300 -0.186 0.000 1.334 78 I CB -0.196 37.593 38.000 -0.351 0.000 1.040 78 I HN 0.131 nan 8.210 nan 0.000 0.405 79 L N -0.204 120.881 121.223 -0.230 0.000 2.191 79 L HA -0.170 4.171 4.340 0.000 0.000 0.212 79 L C 2.402 179.224 176.870 -0.080 0.000 1.103 79 L CA 0.781 55.527 54.840 -0.157 0.000 0.769 79 L CB -0.582 41.391 42.059 -0.143 0.000 0.908 79 L HN 0.200 nan 8.230 nan 0.000 0.438 80 R N -0.286 120.171 120.500 -0.072 0.000 2.240 80 R HA 0.089 4.430 4.340 0.000 0.000 0.203 80 R C 0.660 176.940 176.300 -0.033 0.000 1.011 80 R CA 0.105 56.179 56.100 -0.043 0.000 1.007 80 R CB -0.791 29.484 30.300 -0.041 0.000 0.911 80 R HN 0.262 nan 8.270 nan 0.000 0.468 81 N N 0.793 119.470 118.700 -0.037 0.000 2.422 81 N HA 0.095 4.836 4.740 0.000 0.000 0.264 81 N C 0.426 175.932 175.510 -0.006 0.000 1.063 81 N CA 0.189 53.226 53.050 -0.022 0.000 0.959 81 N CB 1.640 40.112 38.487 -0.025 0.000 1.087 81 N HN 0.005 nan 8.380 nan 0.000 0.483 82 A N 4.462 127.282 122.820 0.000 0.000 2.067 82 A HA -0.088 4.233 4.320 0.000 0.000 0.219 82 A C 1.854 179.449 177.584 0.018 0.000 1.158 82 A CA 1.223 53.266 52.037 0.009 0.000 0.661 82 A CB 0.029 19.033 19.000 0.007 0.000 0.801 82 A HN 0.755 nan 8.150 nan 0.000 0.452 83 K N -0.745 119.667 120.400 0.019 0.000 2.242 83 K HA 0.239 4.559 4.320 0.000 0.000 0.200 83 K C 1.615 178.241 176.600 0.042 0.000 1.050 83 K CA 0.533 56.837 56.287 0.029 0.000 0.981 83 K CB -0.087 32.430 32.500 0.028 0.000 0.795 83 K HN 0.417 nan 8.250 nan 0.000 0.477 84 L N 1.048 122.292 121.223 0.035 0.000 2.127 84 L HA -0.043 4.297 4.340 0.000 0.000 0.203 84 L C 2.549 179.473 176.870 0.089 0.000 1.080 84 L CA 0.913 55.786 54.840 0.055 0.000 0.768 84 L CB -0.340 41.731 42.059 0.020 0.000 0.924 84 L HN 0.104 nan 8.230 nan 0.000 0.444 85 K N 0.613 121.046 120.400 0.056 0.000 2.044 85 K HA -0.184 4.136 4.320 0.000 0.000 0.210 85 K C -0.562 176.124 176.600 0.143 0.000 1.049 85 K CA 1.776 58.113 56.287 0.083 0.000 0.927 85 K CB -0.779 31.741 32.500 0.033 0.000 0.713 85 K HN 0.189 nan 8.250 nan 0.000 0.443 86 P HA -0.094 nan 4.420 nan 0.000 0.219 86 P C 1.462 178.829 177.300 0.112 0.000 1.150 86 P CA 0.887 64.042 63.100 0.092 0.000 0.814 86 P CB 0.021 31.758 31.700 0.061 0.000 0.787 87 V N -0.904 119.089 119.914 0.131 0.000 2.307 87 V HA -0.251 3.869 4.120 0.000 0.000 0.245 87 V C 2.493 178.689 176.094 0.169 0.000 1.045 87 V CA 1.665 64.053 62.300 0.147 0.000 1.024 87 V CB -1.530 30.387 31.823 0.157 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.511 121.852 120.300 0.068 0.000 2.114 88 Y HA -0.292 4.257 4.550 -0.001 0.000 0.282 88 Y C 2.357 178.281 175.900 0.041 0.000 1.165 88 Y CA 2.227 60.357 58.100 0.051 0.000 1.148 88 Y CB -0.322 38.156 38.460 0.029 0.000 0.972 88 Y HN 0.289 nan 8.280 nan 0.000 0.504 89 D N -0.858 119.652 120.400 0.183 0.000 2.219 89 D HA -0.141 4.499 4.640 0.000 0.000 0.205 89 D C 2.337 178.643 176.300 0.010 0.000 0.970 89 D CA 1.443 55.496 54.000 0.088 0.000 0.851 89 D CB -0.343 40.531 40.800 0.123 0.000 0.943 89 D HN 0.488 nan 8.370 nan 0.000 0.488 90 S N -0.776 114.944 115.700 0.033 0.000 2.527 90 S HA 0.033 4.503 4.470 0.000 0.000 0.222 90 S C 0.964 175.585 174.600 0.035 0.000 0.985 90 S CA -0.137 58.086 58.200 0.039 0.000 0.921 90 S CB -0.067 63.173 63.200 0.065 0.000 0.772 90 S HN 0.075 nan 8.310 nan 0.000 0.529 91 L N 2.707 123.912 121.223 -0.031 0.000 2.416 91 L HA 0.393 4.734 4.340 0.000 0.000 0.262 91 L C 0.499 177.293 176.870 -0.127 0.000 1.093 91 L CA -1.026 53.789 54.840 -0.041 0.000 0.801 91 L CB 0.535 42.522 42.059 -0.121 0.000 1.191 91 L HN 0.352 nan 8.230 nan 0.000 0.459 92 D N 0.824 121.149 120.400 -0.124 0.000 2.398 92 D HA 0.080 4.720 4.640 0.000 0.000 0.247 92 D C 0.766 176.930 176.300 -0.227 0.000 1.227 92 D CA -0.142 53.767 54.000 -0.152 0.000 0.980 92 D CB 1.171 41.876 40.800 -0.159 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.488 123.199 122.820 -0.182 0.000 1.908 93 A HA -0.122 4.198 4.320 0.000 0.000 0.218 93 A C 2.373 179.824 177.584 -0.222 0.000 1.181 93 A CA 1.619 53.559 52.037 -0.162 0.000 0.627 93 A CB -0.916 18.050 19.000 -0.057 0.000 0.818 93 A HN 0.430 nan 8.150 nan 0.000 0.445 94 V N -0.088 119.622 119.914 -0.339 0.000 2.270 94 V HA -0.261 3.859 4.120 0.000 0.000 0.245 94 V C 2.612 178.313 176.094 -0.656 0.000 1.043 94 V CA 2.240 64.163 62.300 -0.630 0.000 1.014 94 V CB -0.843 30.486 31.823 -0.823 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.299 119.838 120.500 -0.604 0.000 2.096 95 R HA -0.123 4.217 4.340 0.000 0.000 0.235 95 R C 2.529 178.438 176.300 -0.652 0.000 1.127 95 R CA 1.334 56.985 56.100 -0.747 0.000 0.968 95 R CB -0.364 29.533 30.300 -0.671 0.000 0.861 95 R HN 0.458 nan 8.270 nan 0.000 0.440 96 R N 0.340 120.571 120.500 -0.450 0.000 2.091 96 R HA -0.134 4.206 4.340 0.000 0.000 0.238 96 R C 2.333 178.526 176.300 -0.178 0.000 1.136 96 R CA 1.528 57.412 56.100 -0.360 0.000 0.959 96 R CB -0.374 29.644 30.300 -0.471 0.000 0.856 96 R HN 0.228 nan 8.270 nan 0.000 0.437 97 A N 0.939 123.638 122.820 -0.202 0.000 1.933 97 A HA -0.127 4.193 4.320 0.000 0.000 0.218 97 A C 2.332 179.831 177.584 -0.141 0.000 1.175 97 A CA 1.683 53.666 52.037 -0.089 0.000 0.628 97 A CB -0.606 18.439 19.000 0.075 0.000 0.814 97 A HN 0.420 nan 8.150 nan 0.000 0.444 98 A N -0.682 121.935 122.820 -0.337 0.000 1.933 98 A HA -0.016 4.305 4.320 0.000 0.000 0.218 98 A C 2.103 179.615 177.584 -0.119 0.000 1.175 98 A CA 1.700 53.562 52.037 -0.293 0.000 0.628 98 A CB -0.512 18.010 19.000 -0.796 0.000 0.814 98 A HN 0.648 nan 8.150 nan 0.000 0.444 99 L N -0.228 120.895 121.223 -0.166 0.000 2.156 99 L HA 0.020 4.360 4.340 0.000 0.000 0.208 99 L C 2.112 179.027 176.870 0.076 0.000 1.095 99 L CA 1.381 56.284 54.840 0.105 0.000 0.770 99 L CB -0.383 41.791 42.059 0.192 0.000 0.914 99 L HN 0.418 nan 8.230 nan 0.000 0.439 100 I N -0.281 120.327 120.570 0.062 0.000 2.226 100 I HA -0.285 3.885 4.170 0.000 0.000 0.245 100 I C 2.360 178.515 176.117 0.064 0.000 1.100 100 I CA 1.294 62.627 61.300 0.056 0.000 1.374 100 I CB -0.594 37.426 38.000 0.034 0.000 1.057 100 I HN 0.416 nan 8.210 nan 0.000 0.413 101 N N 1.434 120.162 118.700 0.045 0.000 2.069 101 N HA -0.195 4.545 4.740 0.000 0.000 0.191 101 N C 1.952 177.538 175.510 0.127 0.000 1.031 101 N CA 1.773 54.873 53.050 0.084 0.000 0.852 101 N CB -0.098 38.448 38.487 0.098 0.000 1.018 101 N HN 0.287 nan 8.380 nan 0.000 0.423 102 M N -0.119 119.503 119.600 0.037 0.000 2.117 102 M HA -0.130 4.350 4.480 0.000 0.000 0.262 102 M C 2.224 178.453 176.300 -0.119 0.000 1.065 102 M CA 1.064 56.277 55.300 -0.145 0.000 1.114 102 M CB -0.168 32.220 32.600 -0.353 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.174 119.714 119.914 -0.042 0.000 2.358 103 V HA -0.261 3.859 4.120 0.000 0.000 0.246 103 V C 2.110 178.229 176.094 0.043 0.000 1.047 103 V CA 1.790 64.071 62.300 -0.032 0.000 1.035 103 V CB -0.715 31.093 31.823 -0.026 0.000 0.658 103 V HN 0.374 nan 8.190 nan 0.000 0.452 104 F N 0.649 120.577 119.950 -0.036 0.000 2.161 104 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 104 F C 2.546 178.357 175.800 0.018 0.000 1.089 104 F CA 2.424 60.426 58.000 0.003 0.000 1.282 104 F CB -0.136 38.889 39.000 0.042 0.000 1.010 104 F HN 0.160 nan 8.300 nan 0.000 0.485 105 Q N -0.340 119.627 119.800 0.279 0.000 2.062 105 Q HA -0.131 4.209 4.340 0.000 0.000 0.196 105 Q C 1.881 177.921 176.000 0.067 0.000 0.967 105 Q CA 1.638 57.572 55.803 0.218 0.000 0.832 105 Q CB -0.034 28.860 28.738 0.260 0.000 0.899 105 Q HN 0.477 nan 8.270 nan 0.000 0.442 106 M N -0.524 119.064 119.600 -0.020 0.000 2.382 106 M HA 0.259 4.739 4.480 0.000 0.000 0.247 106 M C 0.368 176.634 176.300 -0.057 0.000 1.104 106 M CA 0.437 55.707 55.300 -0.049 0.000 1.030 106 M CB 1.510 34.021 32.600 -0.150 0.000 1.424 106 M HN 0.300 nan 8.290 nan 0.000 0.486 107 G N 1.260 110.016 108.800 -0.073 0.000 2.716 107 G HA2 -0.191 3.769 3.960 0.000 0.000 0.686 107 G HA3 -0.191 3.769 3.960 0.000 0.000 0.686 107 G C -0.031 174.828 174.900 -0.068 0.000 1.337 107 G CA -0.381 44.675 45.100 -0.073 0.000 0.829 107 G HN 0.444 nan 8.290 nan 0.000 0.599 108 E N -0.164 120.000 120.200 -0.060 0.000 2.085 108 E HA -0.206 4.144 4.350 0.000 0.000 0.194 108 E C 2.843 179.424 176.600 -0.032 0.000 0.994 108 E CA 2.325 58.695 56.400 -0.050 0.000 0.801 108 E CB -0.121 29.553 29.700 -0.044 0.000 0.743 108 E HN 0.804 nan 8.360 nan 0.000 0.453 109 T N -1.362 113.178 114.554 -0.023 0.000 2.674 109 T HA -0.143 4.207 4.350 0.000 0.000 0.265 109 T C 2.028 176.742 174.700 0.022 0.000 1.039 109 T CA 1.141 63.241 62.100 -0.001 0.000 1.150 109 T CB -1.056 67.811 68.868 -0.002 0.000 0.864 109 T HN 0.251 nan 8.240 nan 0.000 0.427 110 G N 1.479 110.289 108.800 0.016 0.000 2.459 110 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 110 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 110 G C 1.710 176.660 174.900 0.083 0.000 1.183 110 G CA 1.198 46.336 45.100 0.062 0.000 0.776 110 G HN 0.478 nan 8.290 nan 0.000 0.552 111 V N 1.763 121.627 119.914 -0.083 0.000 2.343 111 V HA -0.139 3.981 4.120 0.000 0.000 0.247 111 V C 3.344 179.438 176.094 0.001 0.000 1.051 111 V CA 1.945 64.115 62.300 -0.215 0.000 1.036 111 V CB -1.070 30.587 31.823 -0.276 0.000 0.654 111 V HN 0.487 nan 8.190 nan 0.000 0.451 112 A N 0.721 123.557 122.820 0.028 0.000 2.084 112 A HA -0.128 4.192 4.320 0.000 0.000 0.221 112 A C 2.235 179.881 177.584 0.104 0.000 1.161 112 A CA 1.791 53.861 52.037 0.055 0.000 0.653 112 A CB -0.983 18.033 19.000 0.027 0.000 0.802 112 A HN 0.591 nan 8.150 nan 0.000 0.457 113 G N -2.287 106.608 108.800 0.158 0.000 2.848 113 G HA2 0.153 4.114 3.960 0.000 0.000 0.208 113 G HA3 0.153 4.114 3.960 0.000 0.000 0.208 113 G C 0.303 175.304 174.900 0.168 0.000 1.152 113 G CA -0.082 45.104 45.100 0.144 0.000 0.789 113 G HN 0.356 nan 8.290 nan 0.000 0.531 114 F N 1.881 121.812 119.950 -0.033 0.000 2.833 114 F HA 0.242 4.768 4.527 -0.001 0.000 0.327 114 F C 1.984 177.765 175.800 -0.032 0.000 1.184 114 F CA -0.502 57.476 58.000 -0.036 0.000 1.328 114 F CB -0.364 38.595 39.000 -0.068 0.000 1.440 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 T N -0.388 114.220 114.554 0.092 0.000 2.699 115 T HA -0.235 4.115 4.350 0.000 0.000 0.268 115 T C 2.067 176.788 174.700 0.034 0.000 1.036 115 T CA 1.743 63.875 62.100 0.054 0.000 1.147 115 T CB -0.060 68.822 68.868 0.023 0.000 0.862 115 T HN 0.351 nan 8.240 nan 0.000 0.446 116 N N 0.993 119.700 118.700 0.012 0.000 2.142 116 N HA -0.025 4.715 4.740 0.000 0.000 0.186 116 N C 2.181 177.693 175.510 0.004 0.000 1.023 116 N CA 1.085 54.133 53.050 -0.004 0.000 0.852 116 N CB -0.466 38.005 38.487 -0.027 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.438 117.156 115.700 0.030 0.000 2.383 117 S HA 0.057 4.527 4.470 0.000 0.000 0.227 117 S C 2.186 176.783 174.600 -0.004 0.000 1.026 117 S CA 0.492 58.705 58.200 0.021 0.000 0.981 117 S CB -0.218 63.030 63.200 0.080 0.000 0.818 117 S HN 0.233 nan 8.310 nan 0.000 0.472 118 L N 1.176 122.420 121.223 0.034 0.000 2.046 118 L HA -0.111 4.230 4.340 0.000 0.000 0.208 118 L C 2.806 179.693 176.870 0.030 0.000 1.077 118 L CA 1.354 56.219 54.840 0.041 0.000 0.747 118 L CB -0.456 41.640 42.059 0.062 0.000 0.896 118 L HN 0.285 nan 8.230 nan 0.000 0.432 119 R N 0.373 120.880 120.500 0.012 0.000 2.066 119 R HA -0.144 4.196 4.340 0.000 0.000 0.232 119 R C 2.314 178.593 176.300 -0.036 0.000 1.131 119 R CA 1.382 57.478 56.100 -0.007 0.000 0.955 119 R CB -0.175 30.119 30.300 -0.010 0.000 0.851 119 R HN 0.239 nan 8.270 nan 0.000 0.432 120 M N 0.412 119.984 119.600 -0.046 0.000 2.108 120 M HA -0.130 4.350 4.480 0.000 0.000 0.261 120 M C 2.449 178.674 176.300 -0.125 0.000 1.066 120 M CA 1.950 57.198 55.300 -0.086 0.000 1.107 120 M CB -0.207 32.354 32.600 -0.065 0.000 1.356 120 M HN 0.344 nan 8.290 nan 0.000 0.406 121 A N -0.068 122.728 122.820 -0.040 0.000 1.877 121 A HA -0.272 4.048 4.320 0.000 0.000 0.216 121 A C 1.974 179.559 177.584 0.002 0.000 1.186 121 A CA 2.062 54.143 52.037 0.072 0.000 0.620 121 A CB -0.913 18.204 19.000 0.195 0.000 0.822 121 A HN 0.593 nan 8.150 nan 0.000 0.443 122 Q N -0.316 119.491 119.800 0.012 0.000 2.124 122 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 122 Q C 1.893 177.837 176.000 -0.093 0.000 0.977 122 Q CA 1.997 57.802 55.803 0.004 0.000 0.850 122 Q CB -0.312 28.438 28.738 0.020 0.000 0.901 122 Q HN 0.746 nan 8.270 nan 0.000 0.429 123 Q N -0.004 119.706 119.800 -0.150 0.000 2.488 123 Q HA -0.015 4.326 4.340 0.000 0.000 0.211 123 Q C -0.290 175.493 176.000 -0.361 0.000 0.967 123 Q CA 0.599 56.284 55.803 -0.198 0.000 0.926 123 Q CB 0.302 28.938 28.738 -0.170 0.000 0.992 123 Q HN 0.293 nan 8.270 nan 0.000 0.506 124 K N -0.155 119.849 120.400 -0.660 0.000 3.291 124 K HA -0.184 4.136 4.320 0.000 0.000 0.290 124 K C -0.683 175.078 176.600 -1.399 0.000 1.235 124 K CA 0.515 55.946 56.287 -1.426 0.000 0.848 124 K CB -1.350 30.698 32.500 -0.753 0.000 1.295 124 K HN 0.253 nan 8.250 nan 0.000 0.497 125 R N 0.348 120.354 120.500 -0.823 0.000 3.570 125 R HA 0.110 4.451 4.340 0.000 0.000 0.233 125 R C 0.815 176.977 176.300 -0.230 0.000 1.492 125 R CA -0.316 55.524 56.100 -0.434 0.000 1.504 125 R CB -0.234 29.924 30.300 -0.237 0.000 1.314 125 R HN 0.261 nan 8.270 nan 0.000 0.687 126 W N 0.720 122.035 121.300 0.025 0.000 2.333 126 W HA -0.210 4.451 4.660 0.002 0.000 0.316 126 W C 1.254 177.789 176.519 0.027 0.000 1.215 126 W CA 0.553 57.922 57.345 0.040 0.000 1.278 126 W CB -0.055 29.437 29.460 0.054 0.000 1.154 126 W HN 0.367 nan 8.180 nan 0.000 0.486 127 D N 0.129 120.669 120.400 0.234 0.000 2.144 127 D HA -0.148 4.492 4.640 0.000 0.000 0.199 127 D C 1.731 178.077 176.300 0.077 0.000 0.984 127 D CA 1.534 55.615 54.000 0.136 0.000 0.834 127 D CB -0.515 40.343 40.800 0.095 0.000 0.955 127 D HN 0.284 nan 8.370 nan 0.000 0.465 128 E N 0.559 120.785 120.200 0.044 0.000 2.106 128 E HA -0.052 4.298 4.350 0.000 0.000 0.192 128 E C 2.090 178.698 176.600 0.013 0.000 0.984 128 E CA 1.042 57.448 56.400 0.009 0.000 0.806 128 E CB -0.094 29.593 29.700 -0.022 0.000 0.750 128 E HN 0.221 nan 8.360 nan 0.000 0.458 129 A N 1.494 124.334 122.820 0.034 0.000 1.877 129 A HA -0.146 4.174 4.320 0.000 0.000 0.216 129 A C 2.421 180.021 177.584 0.027 0.000 1.186 129 A CA 1.779 53.829 52.037 0.021 0.000 0.620 129 A CB -0.879 18.149 19.000 0.047 0.000 0.822 129 A HN 0.298 nan 8.150 nan 0.000 0.443 130 A N -0.744 122.118 122.820 0.070 0.000 1.908 130 A HA -0.038 4.283 4.320 0.000 0.000 0.218 130 A C 2.263 179.857 177.584 0.017 0.000 1.181 130 A CA 1.933 54.013 52.037 0.072 0.000 0.627 130 A CB -0.920 18.144 19.000 0.107 0.000 0.818 130 A HN 0.400 nan 8.150 nan 0.000 0.445 131 V N 0.917 120.831 119.914 0.000 0.000 2.379 131 V HA -0.218 3.902 4.120 0.000 0.000 0.245 131 V C 2.493 178.554 176.094 -0.054 0.000 1.044 131 V CA 1.999 64.272 62.300 -0.044 0.000 1.036 131 V CB -0.841 30.965 31.823 -0.029 0.000 0.664 131 V HN 0.744 nan 8.190 nan 0.000 0.453 132 N N 0.257 118.942 118.700 -0.024 0.000 2.166 132 N HA -0.138 4.602 4.740 0.000 0.000 0.186 132 N C 1.863 177.380 175.510 0.011 0.000 1.019 132 N CA 1.371 54.407 53.050 -0.023 0.000 0.856 132 N CB -0.072 38.405 38.487 -0.016 0.000 0.993 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.701 121.971 121.223 0.078 0.000 2.131 133 L HA -0.090 4.251 4.340 0.000 0.000 0.210 133 L C 2.423 179.426 176.870 0.223 0.000 1.092 133 L CA 1.053 56.052 54.840 0.265 0.000 0.759 133 L CB -0.314 41.951 42.059 0.344 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.642 122.129 122.820 -0.082 0.000 2.168 134 A HA -0.080 4.240 4.320 0.000 0.000 0.215 134 A C 1.268 178.637 177.584 -0.359 0.000 1.152 134 A CA 0.589 52.308 52.037 -0.529 0.000 0.716 134 A CB -0.228 18.215 19.000 -0.929 0.000 0.794 134 A HN 0.240 nan 8.150 nan 0.000 0.465 135 K N 1.910 122.224 120.400 -0.143 0.000 2.502 135 K HA 0.227 4.547 4.320 0.000 0.000 0.244 135 K C -0.612 175.976 176.600 -0.021 0.000 1.249 135 K CA 0.266 56.506 56.287 -0.078 0.000 1.193 135 K CB -0.269 32.184 32.500 -0.077 0.000 1.674 135 K HN 0.522 nan 8.250 nan 0.000 0.302 136 S N -1.156 114.590 115.700 0.076 0.000 2.565 136 S HA 0.253 4.723 4.470 0.000 0.000 0.269 136 S C 0.493 175.224 174.600 0.219 0.000 1.153 136 S CA -1.168 57.106 58.200 0.124 0.000 0.835 136 S CB 1.921 65.269 63.200 0.246 0.000 1.122 136 S HN 0.493 nan 8.310 nan 0.000 0.462 137 R N -0.128 120.488 120.500 0.193 0.000 2.096 137 R HA -0.103 4.237 4.340 0.000 0.000 0.235 137 R C 1.842 178.314 176.300 0.286 0.000 1.127 137 R CA 1.861 58.078 56.100 0.195 0.000 0.968 137 R CB -0.498 29.900 30.300 0.163 0.000 0.861 137 R HN 0.783 nan 8.270 nan 0.000 0.440 138 W N 0.896 122.315 121.300 0.198 0.000 2.302 138 W HA -0.334 4.327 4.660 0.002 0.000 0.320 138 W C 1.872 178.521 176.519 0.216 0.000 1.241 138 W CA 2.062 59.546 57.345 0.231 0.000 1.264 138 W CB -1.051 28.623 29.460 0.358 0.000 1.154 138 W HN 0.223 nan 8.180 nan 0.000 0.483 139 Y N 1.542 121.809 120.300 -0.054 0.000 2.200 139 Y HA -0.210 4.341 4.550 0.001 0.000 0.290 139 Y C 2.157 177.957 175.900 -0.166 0.000 1.137 139 Y CA 2.682 60.580 58.100 -0.337 0.000 1.163 139 Y CB -0.943 37.412 38.460 -0.175 0.000 0.988 139 Y HN 0.029 nan 8.280 nan 0.000 0.518 140 N N -0.536 118.209 118.700 0.075 0.000 2.309 140 N HA -0.164 4.576 4.740 0.000 0.000 0.182 140 N C 1.636 177.099 175.510 -0.078 0.000 1.018 140 N CA 1.267 54.312 53.050 -0.009 0.000 0.876 140 N CB -0.042 38.497 38.487 0.086 0.000 0.972 140 N HN 0.375 nan 8.380 nan 0.000 0.434 141 Q N -0.513 119.265 119.800 -0.036 0.000 2.123 141 Q HA 0.056 4.396 4.340 0.000 0.000 0.196 141 Q C 0.524 176.477 176.000 -0.079 0.000 0.958 141 Q CA 1.131 56.919 55.803 -0.025 0.000 0.841 141 Q CB -0.111 28.658 28.738 0.052 0.000 0.915 141 Q HN 0.424 nan 8.270 nan 0.000 0.455 142 T N -1.554 112.914 114.554 -0.144 0.000 3.401 142 T HA 0.287 4.638 4.350 0.000 0.000 0.341 142 T C -2.269 172.225 174.700 -0.342 0.000 1.674 142 T CA -1.567 60.433 62.100 -0.167 0.000 1.600 142 T CB 1.320 70.163 68.868 -0.041 0.000 0.974 142 T HN -0.092 nan 8.240 nan 0.000 0.672 143 P HA -0.104 nan 4.420 nan 0.000 0.215 143 P C 1.166 178.209 177.300 -0.429 0.000 1.153 143 P CA 1.145 63.855 63.100 -0.649 0.000 0.853 143 P CB 0.205 31.533 31.700 -0.620 0.000 0.788 144 N N -0.348 118.196 118.700 -0.261 0.000 2.188 144 N HA -0.126 4.615 4.740 0.000 0.000 0.184 144 N C 2.003 177.423 175.510 -0.151 0.000 1.018 144 N CA 0.839 53.781 53.050 -0.179 0.000 0.858 144 N CB -0.763 37.649 38.487 -0.125 0.000 0.989 144 N HN 0.184 nan 8.380 nan 0.000 0.426 145 R N 0.828 121.252 120.500 -0.128 0.000 2.062 145 R HA 0.048 4.388 4.340 0.000 0.000 0.229 145 R C 1.933 178.202 176.300 -0.051 0.000 1.128 145 R CA 1.181 57.260 56.100 -0.035 0.000 0.960 145 R CB -0.233 30.102 30.300 0.059 0.000 0.855 145 R HN 0.155 nan 8.270 nan 0.000 0.432 146 A N 1.593 124.233 122.820 -0.299 0.000 1.917 146 A HA -0.213 4.107 4.320 0.000 0.000 0.219 146 A C 2.044 179.496 177.584 -0.221 0.000 1.182 146 A CA 1.798 53.449 52.037 -0.644 0.000 0.633 146 A CB -0.373 17.820 19.000 -1.346 0.000 0.819 146 A HN 0.359 nan 8.150 nan 0.000 0.448 147 K N -0.828 119.494 120.400 -0.130 0.000 2.097 147 K HA -0.104 4.217 4.320 0.000 0.000 0.206 147 K C 2.343 178.959 176.600 0.025 0.000 1.049 147 K CA 1.348 57.641 56.287 0.009 0.000 0.933 147 K CB -0.183 32.309 32.500 -0.014 0.000 0.717 147 K HN 0.398 nan 8.250 nan 0.000 0.442 148 R N 0.460 120.944 120.500 -0.027 0.000 2.081 148 R HA -0.093 4.247 4.340 0.000 0.000 0.235 148 R C 2.318 178.723 176.300 0.176 0.000 1.131 148 R CA 1.267 57.329 56.100 -0.064 0.000 0.960 148 R CB -0.421 29.688 30.300 -0.319 0.000 0.856 148 R HN 0.019 nan 8.270 nan 0.000 0.436 149 V N 1.428 121.516 119.914 0.290 0.000 2.358 149 V HA -0.224 3.896 4.120 0.000 0.000 0.246 149 V C 2.277 178.634 176.094 0.437 0.000 1.047 149 V CA 1.647 64.208 62.300 0.435 0.000 1.035 149 V CB -0.377 31.808 31.823 0.604 0.000 0.658 149 V HN 0.277 nan 8.190 nan 0.000 0.452 150 I N -0.005 120.802 120.570 0.394 0.000 2.226 150 I HA -0.234 3.936 4.170 0.000 0.000 0.245 150 I C 2.528 178.799 176.117 0.258 0.000 1.100 150 I CA 1.781 63.296 61.300 0.359 0.000 1.374 150 I CB -0.650 37.497 38.000 0.245 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.065 114.723 114.554 0.173 0.000 2.788 151 T HA -0.153 4.197 4.350 0.000 0.000 0.268 151 T C 1.897 176.640 174.700 0.070 0.000 1.044 151 T CA 1.913 64.078 62.100 0.107 0.000 1.139 151 T CB -0.277 68.632 68.868 0.068 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.553 116.163 114.554 0.094 0.000 2.708 152 T HA -0.044 4.306 4.350 0.000 0.000 0.266 152 T C 1.545 176.134 174.700 -0.184 0.000 1.037 152 T CA 0.921 62.985 62.100 -0.060 0.000 1.146 152 T CB -0.478 68.385 68.868 -0.008 0.000 0.865 152 T HN 0.233 nan 8.240 nan 0.000 0.435 153 F N 1.564 121.458 119.950 -0.094 0.000 2.134 153 F HA 0.026 4.552 4.527 -0.000 0.000 0.299 153 F C 2.587 178.243 175.800 -0.239 0.000 1.097 153 F CA 0.985 58.906 58.000 -0.133 0.000 1.264 153 F CB -0.255 38.769 39.000 0.040 0.000 1.001 153 F HN -0.045 nan 8.300 nan 0.000 0.479 154 R N -0.501 120.096 120.500 0.160 0.000 2.066 154 R HA -0.128 4.212 4.340 0.000 0.000 0.232 154 R C 2.112 178.299 176.300 -0.188 0.000 1.131 154 R CA 2.041 58.186 56.100 0.076 0.000 0.955 154 R CB -0.444 29.936 30.300 0.133 0.000 0.851 154 R HN 0.397 nan 8.270 nan 0.000 0.432 155 T N -4.076 110.365 114.554 -0.188 0.000 3.037 155 T HA 0.189 4.539 4.350 0.000 0.000 0.251 155 T C 1.284 175.770 174.700 -0.358 0.000 1.079 155 T CA 0.509 62.475 62.100 -0.223 0.000 1.067 155 T CB 0.602 69.401 68.868 -0.116 0.000 0.948 155 T HN 0.413 nan 8.240 nan 0.000 0.496 156 G N 1.786 110.314 108.800 -0.454 0.000 2.160 156 G HA2 -0.220 3.740 3.960 0.000 0.000 0.251 156 G HA3 -0.220 3.740 3.960 0.000 0.000 0.251 156 G C 0.229 174.867 174.900 -0.437 0.000 1.008 156 G CA 0.767 45.562 45.100 -0.509 0.000 0.724 156 G HN 1.237 nan 8.290 nan 0.000 0.514 157 T N -4.746 109.588 114.554 -0.367 0.000 2.888 157 T HA 0.587 4.938 4.350 0.000 0.000 0.288 157 T C 0.361 174.874 174.700 -0.311 0.000 1.063 157 T CA -0.518 61.400 62.100 -0.304 0.000 1.010 157 T CB 1.325 70.131 68.868 -0.104 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.387 121.690 121.300 0.006 0.000 3.325 158 W HA 0.238 4.899 4.660 0.001 0.000 0.370 158 W C 0.876 177.464 176.519 0.115 0.000 1.169 158 W CA -0.598 56.789 57.345 0.070 0.000 1.874 158 W CB 0.076 29.555 29.460 0.032 0.000 1.076 158 W HN 0.728 nan 8.180 nan 0.000 0.684 159 D N 0.878 121.407 120.400 0.216 0.000 2.158 159 D HA -0.237 4.403 4.640 0.000 0.000 0.197 159 D C 2.194 178.574 176.300 0.133 0.000 0.995 159 D CA 1.759 55.849 54.000 0.150 0.000 0.846 159 D CB -0.612 40.233 40.800 0.075 0.000 0.941 159 D HN 0.232 nan 8.370 nan 0.000 0.456 160 A N -0.270 122.626 122.820 0.128 0.000 2.121 160 A HA -0.149 4.171 4.320 0.000 0.000 0.218 160 A C 1.359 178.849 177.584 -0.156 0.000 1.154 160 A CA 0.785 52.803 52.037 -0.033 0.000 0.679 160 A CB -0.619 18.331 19.000 -0.084 0.000 0.795 160 A HN 0.267 nan 8.150 nan 0.000 0.458 161 Y N -0.363 120.019 120.300 0.137 0.000 2.457 161 Y HA 0.249 4.799 4.550 0.000 0.000 0.263 161 Y C 0.865 176.801 175.900 0.059 0.000 1.164 161 Y CA 0.045 58.210 58.100 0.109 0.000 1.274 161 Y CB 0.148 38.695 38.460 0.145 0.000 1.097 161 Y HN 0.148 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.490 120.400 0.151 0.000 2.780 162 K HA 0.000 4.320 4.320 0.000 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.552 32.500 0.087 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543