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 1gqo_1_E DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.040 177.300 -0.433 0.000 1.155 1 P CA 0.000 62.881 63.100 -0.365 0.000 0.800 1 P CB 0.000 31.385 31.700 -0.525 0.000 0.726 2 H N 0.945 119.670 119.070 -0.575 0.000 2.823 2 H HA 0.645 5.201 4.556 0.000 0.000 0.332 2 H C -1.181 173.980 175.328 -0.279 0.000 0.980 2 H CA -0.506 55.352 56.048 -0.316 0.000 1.286 2 H CB 0.748 30.473 29.762 -0.063 0.000 1.541 2 H HN 0.160 nan 8.280 nan 0.000 0.521 3 F N 4.296 124.440 119.950 0.324 0.000 2.522 3 F HA 0.310 4.837 4.527 0.000 0.000 0.324 3 F C -0.579 175.077 175.800 -0.240 0.000 1.077 3 F CA -1.130 56.896 58.000 0.044 0.000 0.944 3 F CB 1.996 40.999 39.000 0.006 0.000 1.175 3 F HN 0.251 nan 8.300 nan 0.000 0.468 4 L N 4.593 125.634 121.223 -0.303 0.000 2.282 4 L HA 0.477 4.817 4.340 0.000 0.000 0.288 4 L C -1.006 175.691 176.870 -0.289 0.000 1.033 4 L CA -0.759 53.709 54.840 -0.619 0.000 0.807 4 L CB 0.886 42.428 42.059 -0.861 0.000 1.209 4 L HN 0.481 nan 8.230 nan 0.000 0.423 5 I N 6.870 127.251 120.570 -0.314 0.000 2.306 5 I HA 0.266 4.436 4.170 0.000 0.000 0.288 5 I C -0.085 176.007 176.117 -0.041 0.000 1.036 5 I CA -0.248 60.950 61.300 -0.170 0.000 1.221 5 I CB 1.194 39.005 38.000 -0.315 0.000 1.385 5 I HN 0.500 nan 8.210 nan 0.000 0.472 6 L N 7.477 128.710 121.223 0.017 0.000 2.287 6 L HA 0.460 4.800 4.340 0.000 0.000 0.287 6 L C -0.414 176.492 176.870 0.060 0.000 1.022 6 L CA -0.304 54.576 54.840 0.068 0.000 0.814 6 L CB 0.946 43.038 42.059 0.056 0.000 1.217 6 L HN 0.556 nan 8.230 nan 0.000 0.420 7 N N 2.960 121.684 118.700 0.039 0.000 2.362 7 N HA 0.456 5.196 4.740 0.000 0.000 0.298 7 N C -0.074 175.407 175.510 -0.049 0.000 1.048 7 N CA -0.272 52.782 53.050 0.006 0.000 0.858 7 N CB 2.500 40.995 38.487 0.013 0.000 1.218 7 N HN 0.721 nan 8.380 nan 0.000 0.488 8 G N 1.122 109.895 108.800 -0.046 0.000 2.782 8 G HA2 0.440 4.400 3.960 0.000 0.000 0.201 8 G HA3 0.440 4.400 3.960 0.000 0.000 0.201 8 G C -2.676 172.188 174.900 -0.060 0.000 1.374 8 G CA -0.925 44.141 45.100 -0.056 0.000 1.039 8 G HN 0.275 nan 8.290 nan 0.000 0.576 9 P HA 0.113 nan 4.420 nan 0.000 0.268 9 P C -0.163 177.112 177.300 -0.043 0.000 1.204 9 P CA 0.186 63.257 63.100 -0.049 0.000 0.768 9 P CB 0.615 32.291 31.700 -0.040 0.000 0.842 10 N N -0.112 118.556 118.700 -0.054 0.000 2.961 10 N HA -0.161 4.579 4.740 0.000 0.000 0.223 10 N C 0.978 176.436 175.510 -0.087 0.000 0.866 10 N CA 1.117 54.127 53.050 -0.067 0.000 1.030 10 N CB -1.955 36.497 38.487 -0.058 0.000 1.037 10 N HN 0.192 nan 8.380 nan 0.000 0.608 11 V N 2.621 122.491 119.914 -0.074 0.000 2.490 11 V HA -0.220 3.900 4.120 0.000 0.000 0.250 11 V C 2.248 178.296 176.094 -0.077 0.000 1.061 11 V CA 2.136 64.395 62.300 -0.069 0.000 1.064 11 V CB -0.496 31.309 31.823 -0.030 0.000 0.670 11 V HN 0.545 nan 8.190 nan 0.000 0.461 12 N N 1.038 119.690 118.700 -0.081 0.000 2.519 12 N HA -0.206 4.534 4.740 0.000 0.000 0.186 12 N C 1.441 176.905 175.510 -0.077 0.000 1.062 12 N CA 0.951 53.953 53.050 -0.081 0.000 0.910 12 N CB -0.356 38.084 38.487 -0.078 0.000 0.958 12 N HN 0.389 nan 8.380 nan 0.000 0.445 13 R N 0.028 120.475 120.500 -0.088 0.000 2.388 13 R HA 0.205 4.545 4.340 0.000 0.000 0.247 13 R C -0.055 176.177 176.300 -0.112 0.000 0.931 13 R CA -0.710 55.336 56.100 -0.090 0.000 1.082 13 R CB -0.329 29.915 30.300 -0.093 0.000 1.135 13 R HN 0.142 nan 8.270 nan 0.000 0.525 14 L N 0.909 122.062 121.223 -0.116 0.000 2.601 14 L HA 0.018 4.358 4.340 0.000 0.000 0.277 14 L C 1.541 178.382 176.870 -0.048 0.000 1.219 14 L CA 1.636 56.414 54.840 -0.104 0.000 0.915 14 L CB -0.031 41.991 42.059 -0.062 0.000 1.160 14 L HN 0.636 nan 8.230 nan 0.000 0.494 15 G N 2.308 111.100 108.800 -0.013 0.000 2.490 15 G HA2 -0.307 3.653 3.960 0.000 0.000 0.214 15 G HA3 -0.307 3.653 3.960 0.000 0.000 0.214 15 G C 0.981 175.889 174.900 0.015 0.000 1.151 15 G CA 0.222 45.330 45.100 0.014 0.000 0.684 15 G HN 0.537 nan 8.290 nan 0.000 0.518 16 S N 1.865 117.561 115.700 -0.005 0.000 2.693 16 S HA 0.226 4.696 4.470 0.000 0.000 0.243 16 S C 1.092 175.701 174.600 0.015 0.000 0.973 16 S CA 1.809 60.008 58.200 -0.002 0.000 0.969 16 S CB -0.408 62.781 63.200 -0.018 0.000 0.771 16 S HN 1.145 nan 8.310 nan 0.000 0.542 17 R N 0.151 120.675 120.500 0.040 0.000 4.304 17 R HA 0.258 4.598 4.340 0.000 0.000 0.239 17 R C -1.620 174.754 176.300 0.122 0.000 0.933 17 R CA -1.067 55.078 56.100 0.075 0.000 0.707 17 R CB 0.301 30.655 30.300 0.090 0.000 1.862 17 R HN 0.051 nan 8.270 nan 0.000 0.370 18 E N 2.883 123.205 120.200 0.205 0.000 2.606 18 E HA 0.037 4.387 4.350 0.000 0.000 0.248 18 E C -1.783 174.977 176.600 0.266 0.000 1.005 18 E CA -1.002 55.532 56.400 0.223 0.000 0.946 18 E CB 0.688 30.516 29.700 0.213 0.000 0.928 18 E HN 0.296 nan 8.360 nan 0.000 0.494 19 P HA -0.023 nan 4.420 nan 0.000 0.268 19 P C 0.965 178.280 177.300 0.025 0.000 1.248 19 P CA 0.375 63.531 63.100 0.093 0.000 0.851 19 P CB 0.369 32.105 31.700 0.060 0.000 1.238 20 E N 0.564 120.753 120.200 -0.020 0.000 2.208 20 E HA -0.049 4.301 4.350 0.000 0.000 0.193 20 E C 1.077 177.590 176.600 -0.144 0.000 0.988 20 E CA 1.024 57.385 56.400 -0.065 0.000 0.828 20 E CB 0.059 29.724 29.700 -0.059 0.000 0.763 20 E HN -0.003 nan 8.360 nan 0.000 0.478 21 V N -0.604 119.148 119.914 -0.269 0.000 2.806 21 V HA 0.026 4.146 4.120 0.000 0.000 0.239 21 V C 1.537 177.340 176.094 -0.484 0.000 1.113 21 V CA 0.694 62.667 62.300 -0.544 0.000 1.137 21 V CB -0.264 30.905 31.823 -1.089 0.000 0.865 21 V HN 0.220 nan 8.190 nan 0.000 0.482 22 F N 0.845 120.795 119.950 -0.001 0.000 2.582 22 F HA 0.584 5.111 4.527 0.000 0.000 0.290 22 F C 1.287 177.091 175.800 0.007 0.000 1.115 22 F CA 0.802 58.805 58.000 0.005 0.000 1.445 22 F CB 0.360 39.366 39.000 0.011 0.000 1.126 22 F HN 0.301 nan 8.300 nan 0.000 0.574 23 G N 0.186 109.074 108.800 0.147 0.000 3.069 23 G HA2 0.116 4.076 3.960 0.000 0.000 0.686 23 G HA3 0.116 4.076 3.960 0.000 0.000 0.686 23 G C 0.447 175.398 174.900 0.084 0.000 1.161 23 G CA -0.524 44.629 45.100 0.088 0.000 0.804 23 G HN 0.350 nan 8.290 nan 0.000 0.608 24 R N 1.424 121.954 120.500 0.051 0.000 2.178 24 R HA -0.158 4.182 4.340 0.000 0.000 0.257 24 R C 1.641 177.959 176.300 0.030 0.000 1.163 24 R CA 2.631 58.754 56.100 0.038 0.000 0.981 24 R CB -1.334 28.980 30.300 0.023 0.000 0.878 24 R HN 1.169 nan 8.270 nan 0.000 0.454 25 Q N 1.045 120.860 119.800 0.025 0.000 2.474 25 Q HA 0.187 4.527 4.340 0.000 0.000 0.256 25 Q C 0.288 176.288 176.000 -0.001 0.000 1.048 25 Q CA 0.684 56.491 55.803 0.007 0.000 0.922 25 Q CB 0.298 29.038 28.738 0.003 0.000 1.288 25 Q HN 0.664 nan 8.270 nan 0.000 0.484 26 T N -2.330 112.211 114.554 -0.023 0.000 2.923 26 T HA 0.285 4.635 4.350 0.000 0.000 0.281 26 T C 0.987 175.648 174.700 -0.065 0.000 0.995 26 T CA -0.917 61.160 62.100 -0.037 0.000 0.985 26 T CB 0.745 69.589 68.868 -0.040 0.000 1.114 26 T HN 0.402 nan 8.240 nan 0.000 0.548 27 L N 0.662 121.835 121.223 -0.083 0.000 2.083 27 L HA 0.028 4.368 4.340 0.000 0.000 0.209 27 L C 2.644 179.408 176.870 -0.176 0.000 1.083 27 L CA 2.052 56.816 54.840 -0.127 0.000 0.752 27 L CB -1.552 40.434 42.059 -0.121 0.000 0.899 27 L HN 0.960 nan 8.230 nan 0.000 0.433 28 T N -0.283 114.189 114.554 -0.137 0.000 2.652 28 T HA -0.184 4.166 4.350 0.000 0.000 0.267 28 T C 1.429 176.049 174.700 -0.133 0.000 1.039 28 T CA 1.685 63.703 62.100 -0.136 0.000 1.153 28 T CB -0.321 68.499 68.868 -0.081 0.000 0.863 28 T HN 0.419 nan 8.240 nan 0.000 0.428 29 D N 0.866 121.209 120.400 -0.096 0.000 2.116 29 D HA -0.061 4.579 4.640 0.000 0.000 0.193 29 D C 2.051 178.286 176.300 -0.108 0.000 0.998 29 D CA 0.900 54.854 54.000 -0.076 0.000 0.836 29 D CB -0.492 40.279 40.800 -0.048 0.000 0.951 29 D HN 0.370 nan 8.370 nan 0.000 0.449 30 I N 0.885 121.366 120.570 -0.148 0.000 2.226 30 I HA -0.233 3.937 4.170 0.000 0.000 0.245 30 I C 2.509 178.452 176.117 -0.289 0.000 1.100 30 I CA 1.088 62.275 61.300 -0.189 0.000 1.374 30 I CB -0.147 37.728 38.000 -0.209 0.000 1.057 30 I HN 0.017 nan 8.210 nan 0.000 0.413 31 E N 0.455 120.389 120.200 -0.443 0.000 2.058 31 E HA -0.241 4.109 4.350 0.000 0.000 0.194 31 E C 2.061 178.397 176.600 -0.440 0.000 0.997 31 E CA 2.046 57.949 56.400 -0.828 0.000 0.801 31 E CB 0.001 29.153 29.700 -0.913 0.000 0.746 31 E HN 0.397 nan 8.360 nan 0.000 0.450 32 T N 0.858 115.318 114.554 -0.156 0.000 2.684 32 T HA -0.172 4.178 4.350 0.000 0.000 0.267 32 T C 1.278 176.021 174.700 0.072 0.000 1.036 32 T CA 1.670 63.802 62.100 0.054 0.000 1.148 32 T CB -0.450 68.434 68.868 0.026 0.000 0.863 32 T HN 0.233 nan 8.240 nan 0.000 0.436 33 D N 0.879 121.282 120.400 0.004 0.000 2.123 33 D HA -0.032 4.608 4.640 0.000 0.000 0.196 33 D C 2.053 178.416 176.300 0.104 0.000 0.992 33 D CA 0.798 54.822 54.000 0.040 0.000 0.833 33 D CB -0.343 40.446 40.800 -0.019 0.000 0.954 33 D HN 0.323 nan 8.370 nan 0.000 0.455 34 L N -0.843 120.411 121.223 0.052 0.000 2.093 34 L HA -0.080 4.260 4.340 0.000 0.000 0.208 34 L C 2.195 179.260 176.870 0.325 0.000 1.085 34 L CA 0.664 55.618 54.840 0.189 0.000 0.755 34 L CB -0.530 41.634 42.059 0.175 0.000 0.904 34 L HN 0.038 nan 8.230 nan 0.000 0.435 35 F N 0.382 120.480 119.950 0.247 0.000 2.161 35 F HA -0.266 4.261 4.527 0.000 0.000 0.300 35 F C 2.775 178.654 175.800 0.131 0.000 1.089 35 F CA 1.175 59.296 58.000 0.202 0.000 1.282 35 F CB -0.095 38.981 39.000 0.128 0.000 1.010 35 F HN 0.122 nan 8.300 nan 0.000 0.485 36 Q N -0.637 119.353 119.800 0.317 0.000 2.049 36 Q HA -0.200 4.140 4.340 0.000 0.000 0.198 36 Q C 2.092 178.197 176.000 0.175 0.000 0.971 36 Q CA 1.695 57.616 55.803 0.197 0.000 0.833 36 Q CB -0.427 28.406 28.738 0.159 0.000 0.896 36 Q HN 0.477 nan 8.270 nan 0.000 0.434 37 F N 1.130 121.124 119.950 0.074 0.000 2.202 37 F HA -0.211 4.316 4.527 0.000 0.000 0.301 37 F C 1.941 177.768 175.800 0.044 0.000 1.082 37 F CA 1.287 59.318 58.000 0.051 0.000 1.313 37 F CB -0.214 38.823 39.000 0.062 0.000 1.024 37 F HN 0.006 nan 8.300 nan 0.000 0.495 38 A N 0.131 122.985 122.820 0.057 0.000 1.873 38 A HA -0.131 4.189 4.320 0.000 0.000 0.215 38 A C 2.052 179.575 177.584 -0.102 0.000 1.186 38 A CA 1.747 53.771 52.037 -0.022 0.000 0.616 38 A CB -1.214 17.891 19.000 0.176 0.000 0.823 38 A HN 0.376 nan 8.150 nan 0.000 0.442 39 E N -0.683 119.495 120.200 -0.036 0.000 2.118 39 E HA -0.081 4.269 4.350 0.000 0.000 0.195 39 E C 2.340 178.763 176.600 -0.295 0.000 0.992 39 E CA 1.028 57.369 56.400 -0.099 0.000 0.804 39 E CB -0.680 29.008 29.700 -0.019 0.000 0.741 39 E HN 0.789 nan 8.360 nan 0.000 0.458 40 A N 0.017 122.660 122.820 -0.295 0.000 2.066 40 A HA 0.078 4.398 4.320 0.000 0.000 0.218 40 A C 1.943 179.168 177.584 -0.597 0.000 1.157 40 A CA 0.923 52.731 52.037 -0.382 0.000 0.670 40 A CB -0.205 18.684 19.000 -0.184 0.000 0.804 40 A HN 0.413 nan 8.150 nan 0.000 0.453 41 L N -1.608 119.284 121.223 -0.552 0.000 2.818 41 L HA 0.254 4.594 4.340 0.000 0.000 0.243 41 L C -0.213 176.507 176.870 -0.250 0.000 1.185 41 L CA -0.493 54.123 54.840 -0.373 0.000 0.988 41 L CB -0.676 41.178 42.059 -0.341 0.000 1.292 41 L HN 0.486 nan 8.230 nan 0.000 0.519 42 H N -0.106 118.915 119.070 -0.081 0.000 2.592 42 H HA -0.164 4.392 4.556 0.000 0.000 0.323 42 H C -0.317 174.970 175.328 -0.068 0.000 1.117 42 H CA 0.786 56.798 56.048 -0.059 0.000 1.120 42 H CB -1.882 27.851 29.762 -0.048 0.000 1.561 42 H HN 0.506 nan 8.280 nan 0.000 0.409 43 I N -2.549 117.977 120.570 -0.074 0.000 3.002 43 I HA 0.495 4.665 4.170 0.000 0.000 0.310 43 I C -0.157 175.914 176.117 -0.076 0.000 1.087 43 I CA -1.410 59.847 61.300 -0.072 0.000 1.017 43 I CB 2.096 40.056 38.000 -0.067 0.000 1.226 43 I HN 0.049 nan 8.210 nan 0.000 0.443 44 Q N 3.318 123.022 119.800 -0.159 0.000 2.274 44 Q HA 0.768 5.108 4.340 0.000 0.000 0.260 44 Q C -1.370 174.553 176.000 -0.128 0.000 0.974 44 Q CA -0.769 54.896 55.803 -0.230 0.000 0.876 44 Q CB 2.804 31.175 28.738 -0.612 0.000 1.297 44 Q HN 0.503 nan 8.270 nan 0.000 0.446 45 L N 1.163 122.370 121.223 -0.027 0.000 2.408 45 L HA 0.591 4.931 4.340 0.000 0.000 0.268 45 L C -0.685 176.176 176.870 -0.015 0.000 0.986 45 L CA -0.682 54.132 54.840 -0.044 0.000 0.820 45 L CB 2.561 44.462 42.059 -0.264 0.000 1.303 45 L HN 0.598 nan 8.230 nan 0.000 0.411 46 T N 1.915 116.428 114.554 -0.069 0.000 2.841 46 T HA 0.621 4.971 4.350 0.000 0.000 0.283 46 T C -0.775 173.722 174.700 -0.338 0.000 1.000 46 T CA -0.317 61.800 62.100 0.028 0.000 0.977 46 T CB 1.013 70.062 68.868 0.302 0.000 0.979 46 T HN 0.092 nan 8.240 nan 0.000 0.446 47 F N 2.678 122.667 119.950 0.064 0.000 2.450 47 F HA 0.755 5.282 4.527 0.000 0.000 0.332 47 F C -0.306 175.595 175.800 0.169 0.000 1.093 47 F CA -1.096 56.917 58.000 0.021 0.000 1.003 47 F CB 1.248 40.195 39.000 -0.087 0.000 1.151 47 F HN 0.461 nan 8.300 nan 0.000 0.474 48 F N 3.519 123.540 119.950 0.118 0.000 2.604 48 F HA 0.406 4.933 4.527 0.000 0.000 0.316 48 F C -1.518 174.314 175.800 0.054 0.000 1.136 48 F CA -0.476 57.569 58.000 0.075 0.000 0.989 48 F CB 1.504 40.526 39.000 0.037 0.000 1.258 48 F HN 0.398 nan 8.300 nan 0.000 0.451 49 Q N 4.417 123.790 119.800 -0.712 0.000 2.347 49 Q HA 0.659 4.999 4.340 0.000 0.000 0.271 49 Q C -1.902 173.643 176.000 -0.759 0.000 1.064 49 Q CA -0.280 55.204 55.803 -0.532 0.000 0.800 49 Q CB 2.405 30.994 28.738 -0.248 0.000 1.304 49 Q HN 0.815 nan 8.270 nan 0.000 0.438 50 S N 2.584 118.013 115.700 -0.453 0.000 2.550 50 S HA 0.486 4.956 4.470 0.000 0.000 0.270 50 S C -0.546 174.017 174.600 -0.062 0.000 1.145 50 S CA -0.455 57.599 58.200 -0.243 0.000 0.852 50 S CB 0.997 64.120 63.200 -0.128 0.000 1.119 50 S HN 0.676 nan 8.310 nan 0.000 0.465 51 N N 1.222 119.944 118.700 0.036 0.000 2.280 51 N HA 0.140 4.880 4.740 0.000 0.000 0.192 51 N C -0.576 174.864 175.510 -0.117 0.000 1.109 51 N CA 0.292 53.318 53.050 -0.040 0.000 0.855 51 N CB 0.055 38.499 38.487 -0.073 0.000 0.974 51 N HN 0.581 nan 8.380 nan 0.000 0.482 52 H N 0.564 119.622 119.070 -0.020 0.000 2.488 52 H HA 0.089 4.645 4.556 0.000 0.000 0.322 52 H C 0.841 176.167 175.328 -0.003 0.000 1.078 52 H CA -0.217 55.831 56.048 -0.000 0.000 1.260 52 H CB 2.267 32.041 29.762 0.021 0.000 1.425 52 H HN 0.189 nan 8.280 nan 0.000 0.471 53 E N 3.240 123.474 120.200 0.057 0.000 2.070 53 E HA -0.152 4.198 4.350 0.000 0.000 0.197 53 E C 1.981 178.603 176.600 0.038 0.000 1.004 53 E CA 1.290 57.696 56.400 0.010 0.000 0.805 53 E CB -0.160 29.521 29.700 -0.032 0.000 0.744 53 E HN 0.920 nan 8.360 nan 0.000 0.451 54 G N 0.242 109.083 108.800 0.069 0.000 2.470 54 G HA2 -0.229 3.731 3.960 0.000 0.000 0.220 54 G HA3 -0.229 3.731 3.960 0.000 0.000 0.220 54 G C 1.091 176.013 174.900 0.037 0.000 1.121 54 G CA 0.849 45.971 45.100 0.037 0.000 0.766 54 G HN 0.240 nan 8.290 nan 0.000 0.553 55 D N 0.379 120.841 120.400 0.104 0.000 2.162 55 D HA -0.001 4.639 4.640 0.000 0.000 0.203 55 D C 2.721 179.121 176.300 0.166 0.000 0.967 55 D CA 0.233 54.323 54.000 0.149 0.000 0.840 55 D CB -0.108 40.841 40.800 0.248 0.000 0.972 55 D HN 0.271 nan 8.370 nan 0.000 0.482 56 L N 0.463 121.768 121.223 0.136 0.000 2.017 56 L HA -0.109 4.231 4.340 0.000 0.000 0.208 56 L C 2.508 179.371 176.870 -0.011 0.000 1.073 56 L CA 0.889 55.785 54.840 0.093 0.000 0.745 56 L CB -0.505 41.581 42.059 0.044 0.000 0.894 56 L HN 0.029 nan 8.230 nan 0.000 0.432 57 I N 0.086 120.609 120.570 -0.078 0.000 2.226 57 I HA -0.292 3.878 4.170 0.000 0.000 0.245 57 I C 2.193 178.082 176.117 -0.379 0.000 1.100 57 I CA 1.223 62.382 61.300 -0.236 0.000 1.374 57 I CB -0.408 37.452 38.000 -0.232 0.000 1.057 57 I HN 0.266 nan 8.210 nan 0.000 0.413 58 D N 1.096 121.370 120.400 -0.210 0.000 2.097 58 D HA -0.151 4.489 4.640 0.000 0.000 0.195 58 D C 2.268 178.513 176.300 -0.092 0.000 0.989 58 D CA 1.635 55.548 54.000 -0.145 0.000 0.827 58 D CB -0.194 40.565 40.800 -0.068 0.000 0.966 58 D HN 0.341 nan 8.370 nan 0.000 0.456 59 A N 0.567 123.336 122.820 -0.085 0.000 1.877 59 A HA -0.145 4.175 4.320 0.000 0.000 0.216 59 A C 2.396 179.981 177.584 0.002 0.000 1.186 59 A CA 1.011 53.004 52.037 -0.074 0.000 0.620 59 A CB -0.760 18.196 19.000 -0.074 0.000 0.822 59 A HN 0.198 nan 8.150 nan 0.000 0.443 60 I N -1.075 119.493 120.570 -0.003 0.000 2.226 60 I HA -0.294 3.876 4.170 0.000 0.000 0.245 60 I C 2.413 178.623 176.117 0.155 0.000 1.100 60 I CA 1.635 62.971 61.300 0.059 0.000 1.374 60 I CB -0.566 37.461 38.000 0.044 0.000 1.057 60 I HN 0.472 nan 8.210 nan 0.000 0.413 61 H N 0.148 119.231 119.070 0.021 0.000 2.352 61 H HA -0.169 4.387 4.556 0.000 0.000 0.299 61 H C 1.869 177.203 175.328 0.011 0.000 1.097 61 H CA 1.231 57.288 56.048 0.016 0.000 1.311 61 H CB 0.072 29.840 29.762 0.009 0.000 1.377 61 H HN 0.407 nan 8.280 nan 0.000 0.504 62 E N 0.324 120.605 120.200 0.135 0.000 2.371 62 E HA -0.006 4.345 4.350 0.000 0.000 0.194 62 E C 2.229 178.865 176.600 0.060 0.000 1.012 62 E CA 0.369 56.805 56.400 0.060 0.000 0.860 62 E CB 0.218 29.927 29.700 0.016 0.000 0.811 62 E HN 0.413 nan 8.360 nan 0.000 0.502 63 A N 1.277 124.172 122.820 0.125 0.000 1.933 63 A HA -0.252 4.068 4.320 0.000 0.000 0.218 63 A C 2.037 179.701 177.584 0.134 0.000 1.175 63 A CA 1.605 53.782 52.037 0.234 0.000 0.628 63 A CB -0.363 18.783 19.000 0.243 0.000 0.814 63 A HN 0.191 nan 8.150 nan 0.000 0.444 64 E N 0.387 120.637 120.200 0.082 0.000 2.147 64 E HA -0.225 4.125 4.350 0.000 0.000 0.199 64 E C 1.559 178.158 176.600 -0.002 0.000 1.005 64 E CA 1.855 58.282 56.400 0.045 0.000 0.810 64 E CB -0.180 29.540 29.700 0.033 0.000 0.736 64 E HN 0.734 nan 8.360 nan 0.000 0.460 65 E N -1.133 119.042 120.200 -0.040 0.000 2.463 65 E HA 0.005 4.355 4.350 0.000 0.000 0.193 65 E C 1.254 177.756 176.600 -0.163 0.000 1.041 65 E CA 0.083 56.435 56.400 -0.079 0.000 0.879 65 E CB 0.370 30.027 29.700 -0.071 0.000 0.997 65 E HN 0.298 nan 8.360 nan 0.000 0.478 66 Q N -0.982 118.662 119.800 -0.260 0.000 2.167 66 Q HA 0.096 4.436 4.340 0.000 0.000 0.251 66 Q C -0.477 175.097 176.000 -0.710 0.000 0.768 66 Q CA -0.009 55.464 55.803 -0.550 0.000 0.944 66 Q CB 0.715 28.970 28.738 -0.804 0.000 1.179 66 Q HN 0.089 nan 8.270 nan 0.000 0.478 67 Y N -0.559 119.663 120.300 -0.130 0.000 2.659 67 Y HA 0.388 4.938 4.550 0.000 0.000 0.333 67 Y C 0.870 176.765 175.900 -0.008 0.000 1.064 67 Y CA -0.478 57.548 58.100 -0.123 0.000 1.141 67 Y CB 1.878 40.282 38.460 -0.095 0.000 1.316 67 Y HN 0.026 nan 8.280 nan 0.000 0.509 68 S N -1.326 114.522 115.700 0.246 0.000 2.559 68 S HA 0.626 5.096 4.470 0.000 0.000 0.226 68 S C 0.175 174.995 174.600 0.366 0.000 1.000 68 S CA 0.122 58.465 58.200 0.237 0.000 0.948 68 S CB 0.284 63.577 63.200 0.156 0.000 0.870 68 S HN 1.030 nan 8.310 nan 0.000 0.497 69 G N 0.723 109.792 108.800 0.449 0.000 2.616 69 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 69 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 69 G C -1.710 173.292 174.900 0.170 0.000 1.489 69 G CA -0.872 44.394 45.100 0.276 0.000 0.836 69 G HN 0.251 nan 8.290 nan 0.000 0.527 70 I N 0.538 121.129 120.570 0.035 0.000 2.569 70 I HA 0.486 4.656 4.170 0.000 0.000 0.296 70 I C -0.454 175.631 176.117 -0.053 0.000 1.028 70 I CA -1.297 59.988 61.300 -0.024 0.000 1.082 70 I CB 2.451 40.442 38.000 -0.015 0.000 1.264 70 I HN 0.174 nan 8.210 nan 0.000 0.429 71 V N 6.227 126.108 119.914 -0.056 0.000 2.328 71 V HA 0.339 4.459 4.120 0.000 0.000 0.278 71 V C -0.451 175.631 176.094 -0.020 0.000 1.021 71 V CA -0.544 61.733 62.300 -0.040 0.000 0.838 71 V CB 1.588 33.421 31.823 0.016 0.000 0.999 71 V HN 0.375 nan 8.190 nan 0.000 0.447 72 L N 5.311 126.499 121.223 -0.059 0.000 2.305 72 L HA 0.635 4.975 4.340 0.000 0.000 0.284 72 L C -0.287 176.492 176.870 -0.153 0.000 1.013 72 L CA 0.015 54.815 54.840 -0.068 0.000 0.819 72 L CB 1.566 43.587 42.059 -0.065 0.000 1.227 72 L HN 0.591 nan 8.230 nan 0.000 0.417 73 N N 6.729 125.351 118.700 -0.131 0.000 2.706 73 N HA 0.436 5.176 4.740 0.000 0.000 0.240 73 N C -2.242 173.170 175.510 -0.163 0.000 1.039 73 N CA -2.064 50.836 53.050 -0.250 0.000 0.888 73 N CB 1.561 39.949 38.487 -0.165 0.000 1.128 73 N HN 0.424 nan 8.380 nan 0.000 0.512 74 P HA 0.158 nan 4.420 nan 0.000 0.249 74 P C 0.796 178.058 177.300 -0.064 0.000 1.229 74 P CA 0.437 63.476 63.100 -0.102 0.000 0.788 74 P CB 0.197 31.831 31.700 -0.110 0.000 1.072 75 G N 1.198 109.984 108.800 -0.022 0.000 2.564 75 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 75 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 75 G C 1.112 176.061 174.900 0.083 0.000 1.242 75 G CA 0.312 45.447 45.100 0.058 0.000 0.951 75 G HN 0.328 nan 8.290 nan 0.000 0.564 76 A N -0.687 122.204 122.820 0.118 0.000 2.121 76 A HA 0.314 4.634 4.320 0.000 0.000 0.218 76 A C 2.578 180.200 177.584 0.063 0.000 1.154 76 A CA 1.930 54.117 52.037 0.250 0.000 0.679 76 A CB -0.355 18.871 19.000 0.377 0.000 0.795 76 A HN 0.951 nan 8.150 nan 0.000 0.458 77 L N -0.712 120.414 121.223 -0.162 0.000 2.261 77 L HA -0.169 4.171 4.340 0.000 0.000 0.216 77 L C 2.758 179.379 176.870 -0.415 0.000 1.114 77 L CA 1.170 55.727 54.840 -0.472 0.000 0.777 77 L CB -0.524 41.314 42.059 -0.368 0.000 0.910 77 L HN 0.490 nan 8.230 nan 0.000 0.440 78 S N -0.492 114.990 115.700 -0.364 0.000 2.392 78 S HA -0.223 4.247 4.470 0.000 0.000 0.232 78 S C 1.775 176.134 174.600 -0.402 0.000 1.041 78 S CA 1.372 59.329 58.200 -0.405 0.000 1.026 78 S CB -0.308 62.571 63.200 -0.535 0.000 0.845 78 S HN 0.538 nan 8.310 nan 0.000 0.465 79 H N -1.208 117.898 119.070 0.060 0.000 2.539 79 H HA 0.176 4.732 4.556 0.000 0.000 0.269 79 H C 0.967 176.366 175.328 0.119 0.000 0.980 79 H CA 1.026 57.146 56.048 0.120 0.000 1.152 79 H CB -0.106 29.816 29.762 0.266 0.000 1.407 79 H HN 0.894 nan 8.280 nan 0.000 0.564 80 Y N -2.833 117.389 120.300 -0.130 0.000 2.673 80 Y HA 0.322 4.872 4.550 0.000 0.000 0.289 80 Y C 0.528 176.245 175.900 -0.305 0.000 0.975 80 Y CA -0.399 57.564 58.100 -0.228 0.000 1.163 80 Y CB 0.119 38.526 38.460 -0.089 0.000 1.425 80 Y HN -0.087 nan 8.280 nan 0.000 0.588 81 S N 1.687 117.108 115.700 -0.466 0.000 2.700 81 S HA 0.183 4.653 4.470 0.000 0.000 0.321 81 S C 0.267 174.754 174.600 -0.189 0.000 1.161 81 S CA -0.342 57.658 58.200 -0.333 0.000 1.078 81 S CB -0.692 62.301 63.200 -0.345 0.000 1.302 81 S HN 0.487 nan 8.310 nan 0.000 0.540 82 Y N 2.644 122.944 120.300 0.001 0.000 2.439 82 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 82 Y C 2.397 178.303 175.900 0.011 0.000 1.130 82 Y CA 0.612 58.722 58.100 0.017 0.000 1.254 82 Y CB -0.046 38.437 38.460 0.038 0.000 1.000 82 Y HN 0.796 nan 8.280 nan 0.000 0.554 83 A N 0.146 123.043 122.820 0.128 0.000 1.969 83 A HA -0.117 4.203 4.320 0.000 0.000 0.218 83 A C 2.079 179.691 177.584 0.046 0.000 1.169 83 A CA 1.250 53.337 52.037 0.083 0.000 0.635 83 A CB -0.730 18.305 19.000 0.058 0.000 0.810 83 A HN 0.500 nan 8.150 nan 0.000 0.445 84 I N -1.046 119.527 120.570 0.005 0.000 2.353 84 I HA -0.178 3.992 4.170 0.000 0.000 0.248 84 I C 2.664 178.794 176.117 0.021 0.000 1.119 84 I CA 1.180 62.471 61.300 -0.014 0.000 1.417 84 I CB -0.254 37.708 38.000 -0.063 0.000 1.078 84 I HN 0.389 nan 8.210 nan 0.000 0.421 85 R N 1.157 121.682 120.500 0.041 0.000 2.073 85 R HA -0.212 4.128 4.340 0.000 0.000 0.234 85 R C 1.663 178.014 176.300 0.085 0.000 1.134 85 R CA 2.156 58.299 56.100 0.071 0.000 0.952 85 R CB -0.231 30.147 30.300 0.131 0.000 0.850 85 R HN 0.244 nan 8.270 nan 0.000 0.433 86 D N 0.368 120.828 120.400 0.100 0.000 2.178 86 D HA -0.076 4.564 4.640 0.000 0.000 0.202 86 D C 1.713 178.081 176.300 0.113 0.000 0.974 86 D CA 1.349 55.406 54.000 0.096 0.000 0.841 86 D CB -0.171 40.685 40.800 0.094 0.000 0.953 86 D HN 0.408 nan 8.370 nan 0.000 0.478 87 A N 0.366 123.263 122.820 0.129 0.000 1.902 87 A HA -0.133 4.187 4.320 0.000 0.000 0.217 87 A C 2.435 180.108 177.584 0.148 0.000 1.181 87 A CA 1.109 53.261 52.037 0.191 0.000 0.623 87 A CB -0.651 18.401 19.000 0.087 0.000 0.818 87 A HN 0.156 nan 8.150 nan 0.000 0.443 88 V N -0.395 119.573 119.914 0.090 0.000 2.515 88 V HA -0.169 3.951 4.120 0.000 0.000 0.250 88 V C 2.696 178.830 176.094 0.066 0.000 1.058 88 V CA 2.166 64.509 62.300 0.070 0.000 1.064 88 V CB -0.569 31.282 31.823 0.047 0.000 0.675 88 V HN 0.538 nan 8.190 nan 0.000 0.461 89 S N 0.556 116.295 115.700 0.064 0.000 2.406 89 S HA -0.131 4.339 4.470 0.000 0.000 0.228 89 S C 2.078 176.704 174.600 0.042 0.000 1.020 89 S CA 1.459 59.690 58.200 0.051 0.000 0.965 89 S CB -0.237 62.993 63.200 0.050 0.000 0.798 89 S HN 0.795 nan 8.310 nan 0.000 0.488 90 S N 1.233 116.962 115.700 0.048 0.000 2.607 90 S HA 0.158 4.628 4.470 0.000 0.000 0.224 90 S C 0.557 175.161 174.600 0.006 0.000 0.969 90 S CA -0.416 57.792 58.200 0.013 0.000 0.927 90 S CB -0.822 62.365 63.200 -0.022 0.000 0.772 90 S HN 0.596 nan 8.310 nan 0.000 0.533 91 I N -1.686 118.906 120.570 0.037 0.000 2.910 91 I HA 0.637 4.807 4.170 0.000 0.000 0.310 91 I C 0.968 177.109 176.117 0.039 0.000 1.043 91 I CA -0.728 60.595 61.300 0.037 0.000 1.053 91 I CB 1.912 39.952 38.000 0.066 0.000 1.242 91 I HN 0.045 nan 8.210 nan 0.000 0.452 92 S N 3.488 119.211 115.700 0.037 0.000 2.503 92 S HA 0.293 4.763 4.470 0.000 0.000 0.217 92 S C 0.700 175.332 174.600 0.053 0.000 0.999 92 S CA -0.393 57.830 58.200 0.039 0.000 0.914 92 S CB -0.403 62.815 63.200 0.030 0.000 0.782 92 S HN 0.559 nan 8.310 nan 0.000 0.520 93 L N 2.907 124.170 121.223 0.066 0.000 2.467 93 L HA 0.321 4.661 4.340 0.000 0.000 0.270 93 L C -2.117 174.800 176.870 0.079 0.000 1.205 93 L CA -1.781 53.108 54.840 0.083 0.000 0.828 93 L CB -0.219 41.903 42.059 0.104 0.000 1.101 93 L HN 0.132 nan 8.230 nan 0.000 0.479 94 P HA 0.175 nan 4.420 nan 0.000 0.276 94 P C -0.911 176.431 177.300 0.070 0.000 1.235 94 P CA -0.169 62.985 63.100 0.090 0.000 0.772 94 P CB 1.352 33.121 31.700 0.114 0.000 0.871 95 V N 4.252 124.197 119.914 0.052 0.000 2.495 95 V HA 0.318 4.438 4.120 0.000 0.000 0.298 95 V C 0.168 176.255 176.094 -0.011 0.000 1.031 95 V CA -0.745 61.565 62.300 0.017 0.000 0.871 95 V CB 2.301 34.133 31.823 0.015 0.000 0.988 95 V HN 0.271 nan 8.190 nan 0.000 0.432 96 V N 3.773 123.661 119.914 -0.042 0.000 2.417 96 V HA 0.447 4.567 4.120 0.000 0.000 0.291 96 V C -0.058 175.974 176.094 -0.103 0.000 1.024 96 V CA -0.630 61.614 62.300 -0.093 0.000 0.861 96 V CB 1.722 33.475 31.823 -0.117 0.000 0.985 96 V HN 0.963 nan 8.190 nan 0.000 0.436 97 E N 3.683 123.821 120.200 -0.104 0.000 2.197 97 E HA 0.632 4.982 4.350 0.000 0.000 0.281 97 E C -1.599 174.902 176.600 -0.165 0.000 0.995 97 E CA -0.374 55.954 56.400 -0.119 0.000 0.808 97 E CB 1.845 31.516 29.700 -0.048 0.000 1.093 97 E HN 0.483 nan 8.360 nan 0.000 0.394 98 V N 5.241 124.967 119.914 -0.314 0.000 2.656 98 V HA 0.369 4.489 4.120 0.000 0.000 0.307 98 V C -0.757 174.971 176.094 -0.609 0.000 1.051 98 V CA -0.747 61.324 62.300 -0.381 0.000 0.893 98 V CB 1.972 33.497 31.823 -0.497 0.000 0.999 98 V HN 0.730 nan 8.190 nan 0.000 0.426 99 H N 4.323 123.272 119.070 -0.203 0.000 2.679 99 H HA 0.404 4.960 4.556 0.000 0.000 0.360 99 H C 0.025 175.274 175.328 -0.132 0.000 1.105 99 H CA -0.583 55.377 56.048 -0.147 0.000 1.196 99 H CB 2.710 32.412 29.762 -0.099 0.000 1.636 99 H HN 0.404 nan 8.280 nan 0.000 0.531 100 L N 1.526 122.765 121.223 0.027 0.000 2.068 100 L HA -0.078 4.262 4.340 0.000 0.000 0.204 100 L C 1.262 178.172 176.870 0.066 0.000 1.076 100 L CA 1.087 55.952 54.840 0.042 0.000 0.753 100 L CB -0.115 42.015 42.059 0.119 0.000 0.910 100 L HN 0.516 nan 8.230 nan 0.000 0.439 101 S N -1.044 114.727 115.700 0.118 0.000 2.669 101 S HA 0.193 4.663 4.470 0.000 0.000 0.270 101 S C 0.205 174.777 174.600 -0.046 0.000 1.225 101 S CA -0.763 57.450 58.200 0.022 0.000 0.991 101 S CB 0.755 63.952 63.200 -0.006 0.000 0.987 101 S HN 0.179 nan 8.310 nan 0.000 0.552 102 N N 1.081 119.724 118.700 -0.096 0.000 2.508 102 N HA 0.147 4.887 4.740 0.000 0.000 0.253 102 N C 0.916 176.290 175.510 -0.225 0.000 1.145 102 N CA -0.340 52.630 53.050 -0.132 0.000 0.973 102 N CB -0.735 37.709 38.487 -0.072 0.000 1.305 102 N HN 0.697 nan 8.380 nan 0.000 0.506 103 L N 2.568 123.560 121.223 -0.386 0.000 2.051 103 L HA -0.273 4.067 4.340 0.000 0.000 0.214 103 L C 1.251 177.851 176.870 -0.451 0.000 1.076 103 L CA 1.502 56.066 54.840 -0.461 0.000 0.758 103 L CB -0.661 41.023 42.059 -0.625 0.000 0.890 103 L HN 0.563 nan 8.230 nan 0.000 0.433 104 Y N -0.219 119.916 120.300 -0.275 0.000 2.483 104 Y HA -0.132 4.418 4.550 0.000 0.000 0.291 104 Y C 2.390 178.046 175.900 -0.407 0.000 1.143 104 Y CA 0.415 58.189 58.100 -0.543 0.000 1.289 104 Y CB -0.441 37.779 38.460 -0.401 0.000 0.983 104 Y HN 0.171 nan 8.280 nan 0.000 0.556 105 A N -0.296 122.455 122.820 -0.116 0.000 2.308 105 A HA 0.190 4.510 4.320 0.000 0.000 0.217 105 A C 1.282 178.844 177.584 -0.036 0.000 1.216 105 A CA -0.219 51.781 52.037 -0.062 0.000 0.864 105 A CB 0.014 18.974 19.000 -0.068 0.000 0.902 105 A HN 0.228 nan 8.150 nan 0.000 0.499 106 R N -0.015 120.465 120.500 -0.033 0.000 2.751 106 R HA 0.427 4.767 4.340 0.000 0.000 0.217 106 R C -0.564 175.711 176.300 -0.041 0.000 1.436 106 R CA -0.904 55.161 56.100 -0.059 0.000 1.006 106 R CB -0.029 30.192 30.300 -0.133 0.000 2.065 106 R HN 0.231 nan 8.270 nan 0.000 0.525 107 E N 1.509 121.581 120.200 -0.212 0.000 2.459 107 E HA -0.132 4.218 4.350 0.000 0.000 0.264 107 E C 0.641 176.888 176.600 -0.589 0.000 1.055 107 E CA 0.334 56.529 56.400 -0.341 0.000 0.957 107 E CB 0.393 29.849 29.700 -0.407 0.000 0.952 107 E HN 0.510 nan 8.360 nan 0.000 0.448 108 E N 1.617 121.439 120.200 -0.629 0.000 2.153 108 E HA -0.218 4.132 4.350 0.000 0.000 0.194 108 E C 1.533 177.730 176.600 -0.672 0.000 0.988 108 E CA 1.081 56.910 56.400 -0.952 0.000 0.811 108 E CB -0.117 29.340 29.700 -0.405 0.000 0.746 108 E HN 0.681 nan 8.360 nan 0.000 0.466 109 F N 0.452 120.188 119.950 -0.357 0.000 2.269 109 F HA -0.010 4.517 4.527 0.000 0.000 0.301 109 F C 1.656 177.192 175.800 -0.440 0.000 1.082 109 F CA 0.681 58.511 58.000 -0.283 0.000 1.360 109 F CB -0.386 38.493 39.000 -0.201 0.000 1.041 109 F HN -0.145 nan 8.300 nan 0.000 0.512 110 R N -0.072 119.763 120.500 -1.109 0.000 2.313 110 R HA 0.078 4.418 4.340 0.000 0.000 0.199 110 R C 0.848 176.948 176.300 -0.333 0.000 0.958 110 R CA 0.574 56.014 56.100 -1.101 0.000 1.047 110 R CB -0.867 28.879 30.300 -0.922 0.000 0.955 110 R HN 0.573 nan 8.270 nan 0.000 0.481 111 H N 0.337 119.249 119.070 -0.264 0.000 2.539 111 H HA 0.060 4.616 4.556 0.000 0.000 0.267 111 H C 0.534 175.937 175.328 0.124 0.000 0.982 111 H CA -0.221 55.835 56.048 0.012 0.000 1.146 111 H CB 0.435 30.240 29.762 0.072 0.000 1.382 111 H HN 0.114 nan 8.280 nan 0.000 0.577 112 Q N 1.282 121.209 119.800 0.211 0.000 2.372 112 Q HA 0.305 4.645 4.340 0.000 0.000 0.273 112 Q C -1.411 174.743 176.000 0.256 0.000 1.078 112 Q CA -0.761 55.170 55.803 0.214 0.000 0.806 112 Q CB 2.671 31.508 28.738 0.164 0.000 1.332 112 Q HN 0.045 nan 8.270 nan 0.000 0.435 113 S N 1.750 117.547 115.700 0.162 0.000 2.454 113 S HA 0.387 4.857 4.470 0.000 0.000 0.306 113 S C 0.705 175.336 174.600 0.050 0.000 1.100 113 S CA -0.199 58.050 58.200 0.082 0.000 1.087 113 S CB 1.045 64.278 63.200 0.055 0.000 1.019 113 S HN 0.626 nan 8.310 nan 0.000 0.480 114 V N 4.057 123.957 119.914 -0.023 0.000 3.406 114 V HA 0.294 4.414 4.120 0.000 0.000 0.263 114 V C 1.292 177.397 176.094 0.018 0.000 1.172 114 V CA 0.802 63.083 62.300 -0.030 0.000 1.140 114 V CB -0.805 30.826 31.823 -0.320 0.000 0.784 114 V HN 0.850 nan 8.190 nan 0.000 0.467 115 I N 0.831 121.396 120.570 -0.007 0.000 3.081 115 I HA 0.200 4.370 4.170 0.000 0.000 0.274 115 I C 2.801 178.933 176.117 0.025 0.000 1.178 115 I CA 0.952 62.256 61.300 0.007 0.000 1.460 115 I CB -0.337 37.648 38.000 -0.025 0.000 1.137 115 I HN 0.270 nan 8.210 nan 0.000 0.443 116 A N 2.007 124.845 122.820 0.030 0.000 1.917 116 A HA -0.135 4.185 4.320 0.000 0.000 0.219 116 A C 0.040 177.644 177.584 0.032 0.000 1.182 116 A CA 1.772 53.827 52.037 0.030 0.000 0.633 116 A CB -1.981 17.045 19.000 0.043 0.000 0.819 116 A HN 0.251 nan 8.150 nan 0.000 0.448 117 P HA -0.153 nan 4.420 nan 0.000 0.217 117 P C 1.320 178.643 177.300 0.039 0.000 1.148 117 P CA 2.063 65.191 63.100 0.046 0.000 0.834 117 P CB -0.246 31.493 31.700 0.064 0.000 0.783 118 V N -5.850 114.088 119.914 0.041 0.000 3.578 118 V HA 0.588 4.708 4.120 0.000 0.000 0.290 118 V C 0.709 176.822 176.094 0.032 0.000 1.376 118 V CA 0.092 62.415 62.300 0.039 0.000 1.083 118 V CB -0.688 31.164 31.823 0.048 0.000 0.911 118 V HN -0.024 nan 8.190 nan 0.000 0.433 119 A N 0.459 123.292 122.820 0.021 0.000 2.247 119 A HA 0.650 4.970 4.320 0.000 0.000 0.313 119 A C 1.214 178.800 177.584 0.002 0.000 1.109 119 A CA -0.547 51.497 52.037 0.011 0.000 0.890 119 A CB 0.803 19.799 19.000 -0.007 0.000 1.239 119 A HN 0.089 nan 8.150 nan 0.000 0.506 120 K N -0.469 119.928 120.400 -0.005 0.000 2.148 120 K HA 0.105 4.425 4.320 0.000 0.000 0.204 120 K C 0.895 177.437 176.600 -0.097 0.000 1.050 120 K CA 1.341 57.615 56.287 -0.020 0.000 0.942 120 K CB -0.154 32.355 32.500 0.014 0.000 0.724 120 K HN 0.923 nan 8.250 nan 0.000 0.446 121 G N -0.275 108.448 108.800 -0.129 0.000 2.340 121 G HA2 0.243 4.203 3.960 0.000 0.000 0.299 121 G HA3 0.243 4.203 3.960 0.000 0.000 0.299 121 G C -1.920 172.910 174.900 -0.117 0.000 1.291 121 G CA -0.660 44.355 45.100 -0.142 0.000 0.841 121 G HN 0.033 nan 8.290 nan 0.000 0.500 122 Q N -0.864 118.880 119.800 -0.093 0.000 2.379 122 Q HA 0.718 5.058 4.340 0.000 0.000 0.278 122 Q C -1.635 174.338 176.000 -0.046 0.000 1.068 122 Q CA -0.814 54.959 55.803 -0.050 0.000 0.816 122 Q CB 2.371 31.122 28.738 0.022 0.000 1.387 122 Q HN 0.548 nan 8.270 nan 0.000 0.413 123 I N 2.857 123.399 120.570 -0.047 0.000 2.466 123 I HA 0.534 4.704 4.170 0.000 0.000 0.289 123 I C -1.053 175.059 176.117 -0.010 0.000 1.026 123 I CA -0.985 60.290 61.300 -0.041 0.000 1.078 123 I CB 2.096 40.045 38.000 -0.086 0.000 1.249 123 I HN 0.320 nan 8.210 nan 0.000 0.429 124 V N 4.251 124.179 119.914 0.024 0.000 2.686 124 V HA 0.656 4.777 4.120 0.000 0.000 0.306 124 V C 0.661 176.759 176.094 0.006 0.000 1.065 124 V CA -0.083 62.228 62.300 0.018 0.000 0.894 124 V CB 1.577 33.392 31.823 -0.013 0.000 1.004 124 V HN 1.042 nan 8.190 nan 0.000 0.424 125 G N 3.769 112.559 108.800 -0.017 0.000 2.176 125 G HA2 -0.202 3.758 3.960 0.000 0.000 0.253 125 G HA3 -0.202 3.758 3.960 0.000 0.000 0.253 125 G C 0.288 175.178 174.900 -0.015 0.000 0.979 125 G CA 0.348 45.437 45.100 -0.019 0.000 0.641 125 G HN 0.695 nan 8.290 nan 0.000 0.530 126 L N 0.746 121.957 121.223 -0.020 0.000 2.791 126 L HA 0.491 4.831 4.340 0.000 0.000 0.239 126 L C 1.755 178.615 176.870 -0.017 0.000 1.203 126 L CA 0.113 54.941 54.840 -0.019 0.000 1.002 126 L CB -0.439 41.606 42.059 -0.024 0.000 1.295 126 L HN 0.913 nan 8.230 nan 0.000 0.504 127 G N 0.968 109.764 108.800 -0.008 0.000 2.601 127 G HA2 -0.356 3.604 3.960 0.000 0.000 0.252 127 G HA3 -0.356 3.604 3.960 0.000 0.000 0.252 127 G C 0.808 175.722 174.900 0.024 0.000 1.294 127 G CA 0.087 45.198 45.100 0.018 0.000 0.912 127 G HN 0.289 nan 8.290 nan 0.000 0.574 128 A N -1.007 121.858 122.820 0.076 0.000 2.121 128 A HA 0.172 4.492 4.320 0.000 0.000 0.218 128 A C 2.067 179.719 177.584 0.114 0.000 1.154 128 A CA 2.350 54.488 52.037 0.169 0.000 0.679 128 A CB -0.410 18.672 19.000 0.136 0.000 0.795 128 A HN 1.172 nan 8.150 nan 0.000 0.458 129 E N 0.381 120.592 120.200 0.019 0.000 2.209 129 E HA -0.102 4.248 4.350 0.000 0.000 0.196 129 E C 1.897 178.472 176.600 -0.042 0.000 0.993 129 E CA 1.371 57.751 56.400 -0.033 0.000 0.819 129 E CB -0.721 28.958 29.700 -0.035 0.000 0.745 129 E HN 0.440 nan 8.360 nan 0.000 0.477 130 G N -0.839 107.926 108.800 -0.058 0.000 2.450 130 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 130 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 130 G C 1.199 176.021 174.900 -0.130 0.000 1.130 130 G CA 1.050 46.078 45.100 -0.120 0.000 0.760 130 G HN 0.371 nan 8.290 nan 0.000 0.557 131 Y N 0.789 121.041 120.300 -0.081 0.000 2.181 131 Y HA -0.083 4.467 4.550 0.000 0.000 0.288 131 Y C 2.959 178.804 175.900 -0.091 0.000 1.146 131 Y CA 1.683 59.737 58.100 -0.076 0.000 1.164 131 Y CB 0.001 38.425 38.460 -0.058 0.000 0.982 131 Y HN 0.120 nan 8.280 nan 0.000 0.515 132 K N 0.023 120.399 120.400 -0.041 0.000 2.025 132 K HA -0.144 4.176 4.320 0.000 0.000 0.207 132 K C 1.953 178.552 176.600 -0.002 0.000 1.049 132 K CA 1.367 57.503 56.287 -0.252 0.000 0.933 132 K CB -0.369 31.720 32.500 -0.686 0.000 0.714 132 K HN 0.272 nan 8.250 nan 0.000 0.438 133 L N 0.563 121.781 121.223 -0.008 0.000 2.042 133 L HA -0.218 4.122 4.340 0.000 0.000 0.210 133 L C 2.619 179.530 176.870 0.068 0.000 1.076 133 L CA 1.288 56.153 54.840 0.042 0.000 0.749 133 L CB -0.684 41.377 42.059 0.002 0.000 0.893 133 L HN 0.238 nan 8.230 nan 0.000 0.432 134 A N -0.284 122.552 122.820 0.027 0.000 1.873 134 A HA -0.131 4.189 4.320 0.000 0.000 0.215 134 A C 2.349 179.951 177.584 0.029 0.000 1.186 134 A CA 1.585 53.633 52.037 0.017 0.000 0.616 134 A CB -0.818 18.154 19.000 -0.045 0.000 0.823 134 A HN 0.171 nan 8.150 nan 0.000 0.442 135 V N 0.124 120.062 119.914 0.041 0.000 2.332 135 V HA -0.321 3.799 4.120 0.000 0.000 0.248 135 V C 2.672 178.807 176.094 0.068 0.000 1.055 135 V CA 2.423 64.736 62.300 0.021 0.000 1.038 135 V CB -0.839 31.143 31.823 0.265 0.000 0.651 135 V HN 0.536 nan 8.190 nan 0.000 0.450 136 R N -1.312 119.292 120.500 0.174 0.000 2.091 136 R HA -0.214 4.126 4.340 0.000 0.000 0.238 136 R C 2.330 178.683 176.300 0.088 0.000 1.136 136 R CA 2.179 58.374 56.100 0.159 0.000 0.959 136 R CB -0.578 29.836 30.300 0.190 0.000 0.856 136 R HN 0.673 nan 8.270 nan 0.000 0.437 137 Y N 1.208 121.503 120.300 -0.007 0.000 2.097 137 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 137 Y C 1.908 177.775 175.900 -0.055 0.000 1.152 137 Y CA 1.374 59.457 58.100 -0.027 0.000 1.136 137 Y CB -0.325 38.110 38.460 -0.042 0.000 0.975 137 Y HN -0.081 nan 8.280 nan 0.000 0.498 138 L N 0.249 121.365 121.223 -0.178 0.000 2.043 138 L HA -0.264 4.076 4.340 0.000 0.000 0.212 138 L C 2.421 179.173 176.870 -0.197 0.000 1.075 138 L CA 1.713 56.345 54.840 -0.347 0.000 0.752 138 L CB -1.279 40.321 42.059 -0.765 0.000 0.891 138 L HN 0.395 nan 8.230 nan 0.000 0.432 139 L N -1.222 119.969 121.223 -0.054 0.000 2.044 139 L HA -0.161 4.179 4.340 0.000 0.000 0.205 139 L C 2.570 179.430 176.870 -0.016 0.000 1.075 139 L CA 1.287 56.189 54.840 0.104 0.000 0.747 139 L CB -0.698 41.451 42.059 0.151 0.000 0.903 139 L HN 0.407 nan 8.230 nan 0.000 0.435 140 S N -1.145 114.505 115.700 -0.083 0.000 2.462 140 S HA -0.158 4.312 4.470 0.000 0.000 0.243 140 S C 1.094 175.595 174.600 -0.164 0.000 1.003 140 S CA 0.795 58.934 58.200 -0.102 0.000 0.970 140 S CB -0.267 62.883 63.200 -0.084 0.000 0.762 140 S HN 0.369 nan 8.310 nan 0.000 0.510 141 Q N 0.000 119.643 119.800 -0.262 0.000 2.315 141 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 141 Q CA 0.000 55.666 55.803 -0.228 0.000 1.022 141 Q CB 0.000 28.505 28.738 -0.389 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481