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 2ann_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSQYFLKVLI PSYAAGSIIG KGGQTIVQLQ KETGATIKLS KSKDFYPGTT DATA SEQUENCE ERVCLIQGTI EALNAVHGFI AEKIREMPXX XXXXXXXXXX XXXXXXXPDR DATA SEQUENCE ANQVKIIVPN STAGLIIGKG GATVKAIMEQ SGAWVQLSXX XXXXXXQNRV DATA SEQUENCE VTVSGEPEQN RKAVELIIQK IQEDP 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.881 174.900 -0.032 0.000 0.946 3 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 4 S N 1.303 116.993 115.700 -0.016 0.000 2.488 4 S HA 0.416 4.886 4.470 0.000 0.000 0.278 4 S C -0.068 174.430 174.600 -0.171 0.000 1.259 4 S CA -0.366 57.781 58.200 -0.088 0.000 1.061 4 S CB 1.163 64.358 63.200 -0.010 0.000 0.910 4 S HN 0.538 nan 8.310 nan 0.000 0.491 5 Q N 2.551 122.149 119.800 -0.337 0.000 2.241 5 Q HA 0.475 4.815 4.340 0.000 0.000 0.254 5 Q C -1.175 174.489 176.000 -0.560 0.000 0.917 5 Q CA -0.123 55.490 55.803 -0.316 0.000 0.919 5 Q CB 1.253 29.848 28.738 -0.238 0.000 1.237 5 Q HN 0.853 nan 8.270 nan 0.000 0.434 6 Y N 0.294 120.529 120.300 -0.108 0.000 2.609 6 Y HA 0.503 5.053 4.550 -0.000 0.000 0.342 6 Y C -0.707 175.105 175.900 -0.147 0.000 1.058 6 Y CA -0.897 57.188 58.100 -0.025 0.000 1.055 6 Y CB 1.501 39.967 38.460 0.011 0.000 1.292 6 Y HN 0.424 nan 8.280 nan 0.000 0.476 7 F N 1.740 121.791 119.950 0.168 0.000 2.492 7 F HA 0.692 5.219 4.527 0.000 0.000 0.327 7 F C -0.839 174.999 175.800 0.063 0.000 1.079 7 F CA -0.852 57.199 58.000 0.085 0.000 0.967 7 F CB 1.780 40.812 39.000 0.052 0.000 1.169 7 F HN 0.198 nan 8.300 nan 0.000 0.472 8 L N 3.012 124.363 121.223 0.213 0.000 2.470 8 L HA 0.503 4.843 4.340 0.000 0.000 0.268 8 L C -1.417 175.519 176.870 0.112 0.000 0.964 8 L CA -0.576 54.334 54.840 0.116 0.000 0.839 8 L CB 1.783 43.874 42.059 0.054 0.000 1.276 8 L HN 0.497 nan 8.230 nan 0.000 0.403 9 K N 3.670 124.110 120.400 0.066 0.000 2.265 9 K HA 0.777 5.097 4.320 0.000 0.000 0.267 9 K C -1.409 175.185 176.600 -0.010 0.000 0.994 9 K CA -0.529 55.780 56.287 0.036 0.000 0.860 9 K CB 1.851 34.357 32.500 0.011 0.000 1.099 9 K HN 0.434 nan 8.250 nan 0.000 0.448 10 V N 4.580 124.502 119.914 0.013 0.000 2.680 10 V HA 0.400 4.520 4.120 0.000 0.000 0.309 10 V C -0.381 175.710 176.094 -0.005 0.000 1.052 10 V CA -1.051 61.257 62.300 0.015 0.000 0.908 10 V CB 1.778 33.658 31.823 0.095 0.000 1.001 10 V HN 0.637 nan 8.190 nan 0.000 0.431 11 L N 5.063 126.267 121.223 -0.031 0.000 2.276 11 L HA 0.507 4.847 4.340 0.000 0.000 0.286 11 L C -0.702 176.157 176.870 -0.018 0.000 1.061 11 L CA -0.278 54.545 54.840 -0.028 0.000 0.807 11 L CB 1.036 43.057 42.059 -0.063 0.000 1.177 11 L HN 0.417 nan 8.230 nan 0.000 0.429 12 I N 4.587 125.150 120.570 -0.012 0.000 2.389 12 I HA 0.378 4.548 4.170 0.000 0.000 0.288 12 I C -2.300 173.763 176.117 -0.090 0.000 0.999 12 I CA -2.529 58.736 61.300 -0.059 0.000 1.129 12 I CB 1.451 39.429 38.000 -0.037 0.000 1.288 12 I HN 0.228 nan 8.210 nan 0.000 0.444 13 P HA 0.088 nan 4.420 nan 0.000 0.268 13 P C 0.900 178.049 177.300 -0.253 0.000 1.205 13 P CA 0.010 62.954 63.100 -0.259 0.000 0.771 13 P CB 0.562 31.965 31.700 -0.495 0.000 0.858 14 S N 1.836 117.497 115.700 -0.066 0.000 2.442 14 S HA -0.238 4.232 4.470 0.000 0.000 0.236 14 S C 1.670 176.287 174.600 0.029 0.000 1.007 14 S CA 1.097 59.325 58.200 0.046 0.000 0.965 14 S CB -1.415 61.895 63.200 0.184 0.000 0.773 14 S HN 0.618 nan 8.310 nan 0.000 0.504 15 Y N 1.493 121.818 120.300 0.040 0.000 2.509 15 Y HA 0.514 5.064 4.550 -0.000 0.000 0.293 15 Y C 2.011 177.924 175.900 0.020 0.000 1.133 15 Y CA -0.222 57.894 58.100 0.026 0.000 1.283 15 Y CB -0.719 37.748 38.460 0.011 0.000 1.001 15 Y HN 0.259 nan 8.280 nan 0.000 0.555 16 A N 0.501 123.082 122.820 -0.399 0.000 2.220 16 A HA 0.482 4.802 4.320 0.000 0.000 0.211 16 A C 2.262 179.799 177.584 -0.078 0.000 1.176 16 A CA 0.572 52.465 52.037 -0.240 0.000 0.834 16 A CB -0.820 17.916 19.000 -0.440 0.000 0.868 16 A HN 0.540 nan 8.150 nan 0.000 0.488 17 A N 0.102 122.892 122.820 -0.051 0.000 1.873 17 A HA 0.170 4.490 4.320 0.000 0.000 0.215 17 A C 2.374 179.976 177.584 0.030 0.000 1.186 17 A CA 1.755 53.792 52.037 0.001 0.000 0.616 17 A CB -1.402 17.609 19.000 0.018 0.000 0.823 17 A HN 0.735 nan 8.150 nan 0.000 0.442 18 G N 0.278 109.103 108.800 0.041 0.000 2.556 18 G HA2 -0.347 3.614 3.960 0.000 0.000 0.220 18 G HA3 -0.347 3.614 3.960 0.000 0.000 0.220 18 G C 1.916 176.849 174.900 0.054 0.000 1.156 18 G CA 2.137 47.267 45.100 0.050 0.000 0.766 18 G HN 0.995 nan 8.290 nan 0.000 0.583 19 S N 0.127 115.859 115.700 0.054 0.000 2.496 19 S HA 0.098 4.568 4.470 0.000 0.000 0.224 19 S C 2.180 176.838 174.600 0.097 0.000 0.996 19 S CA 0.866 59.101 58.200 0.060 0.000 0.927 19 S CB -0.029 63.194 63.200 0.038 0.000 0.774 19 S HN 0.657 nan 8.310 nan 0.000 0.524 20 I N -0.709 119.922 120.570 0.102 0.000 3.035 20 I HA 0.319 4.489 4.170 0.000 0.000 0.271 20 I C 1.728 177.928 176.117 0.138 0.000 1.190 20 I CA 0.590 62.004 61.300 0.190 0.000 1.472 20 I CB -0.141 37.963 38.000 0.173 0.000 1.116 20 I HN 0.150 nan 8.210 nan 0.000 0.443 21 I N 1.590 122.209 120.570 0.081 0.000 2.235 21 I HA 0.241 4.411 4.170 0.000 0.000 0.241 21 I C 1.450 177.597 176.117 0.051 0.000 1.085 21 I CA 1.122 62.453 61.300 0.052 0.000 1.378 21 I CB -0.973 37.049 38.000 0.037 0.000 1.076 21 I HN 0.498 nan 8.210 nan 0.000 0.415 22 G N 1.213 110.048 108.800 0.058 0.000 2.781 22 G HA2 -0.194 3.766 3.960 0.000 0.000 0.683 22 G HA3 -0.194 3.766 3.960 0.000 0.000 0.683 22 G C -0.488 174.433 174.900 0.035 0.000 1.390 22 G CA -0.850 44.281 45.100 0.052 0.000 0.850 22 G HN 0.159 nan 8.290 nan 0.000 0.557 23 K N 0.809 121.228 120.400 0.031 0.000 2.447 23 K HA 0.367 4.687 4.320 0.000 0.000 0.281 23 K C 1.539 178.149 176.600 0.017 0.000 1.031 23 K CA 0.935 57.236 56.287 0.023 0.000 1.019 23 K CB 0.508 33.020 32.500 0.021 0.000 0.918 23 K HN 2.219 nan 8.250 nan 0.000 0.476 24 G N 2.335 111.144 108.800 0.015 0.000 2.200 24 G HA2 -0.328 3.632 3.960 0.000 0.000 0.267 24 G HA3 -0.328 3.632 3.960 0.000 0.000 0.267 24 G C 0.803 175.708 174.900 0.008 0.000 0.993 24 G CA 0.999 46.105 45.100 0.010 0.000 0.701 24 G HN 1.122 nan 8.290 nan 0.000 0.524 25 G N -1.520 107.287 108.800 0.012 0.000 2.176 25 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 25 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 25 G C 1.068 175.970 174.900 0.003 0.000 0.979 25 G CA 1.238 46.343 45.100 0.008 0.000 0.641 25 G HN 0.977 nan 8.290 nan 0.000 0.530 26 Q N 0.323 120.127 119.800 0.006 0.000 2.096 26 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 26 Q C 2.466 178.461 176.000 -0.008 0.000 0.993 26 Q CA 2.739 58.542 55.803 0.001 0.000 0.862 26 Q CB -0.562 28.181 28.738 0.009 0.000 0.915 26 Q HN 0.616 nan 8.270 nan 0.000 0.416 27 T N 1.205 115.763 114.554 0.007 0.000 2.770 27 T HA -0.072 4.278 4.350 0.000 0.000 0.263 27 T C 1.919 176.572 174.700 -0.077 0.000 1.039 27 T CA 1.100 63.199 62.100 -0.002 0.000 1.142 27 T CB -0.250 68.672 68.868 0.089 0.000 0.868 27 T HN 0.310 nan 8.240 nan 0.000 0.435 28 I N 0.937 121.481 120.570 -0.044 0.000 2.361 28 I HA -0.145 4.025 4.170 0.000 0.000 0.251 28 I C 2.182 178.250 176.117 -0.081 0.000 1.133 28 I CA 0.829 62.087 61.300 -0.070 0.000 1.413 28 I CB 0.000 37.988 38.000 -0.021 0.000 1.073 28 I HN 0.050 nan 8.210 nan 0.000 0.424 29 V N 0.444 120.324 119.914 -0.057 0.000 2.270 29 V HA -0.340 3.780 4.120 0.000 0.000 0.245 29 V C 2.365 178.415 176.094 -0.073 0.000 1.043 29 V CA 2.298 64.566 62.300 -0.053 0.000 1.014 29 V CB -0.742 31.061 31.823 -0.033 0.000 0.645 29 V HN 0.541 nan 8.190 nan 0.000 0.447 30 Q N -0.567 119.185 119.800 -0.081 0.000 2.077 30 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 30 Q C 2.215 178.133 176.000 -0.138 0.000 0.989 30 Q CA 2.403 58.150 55.803 -0.093 0.000 0.853 30 Q CB -0.308 28.377 28.738 -0.088 0.000 0.907 30 Q HN 0.520 nan 8.270 nan 0.000 0.418 31 L N 0.730 121.824 121.223 -0.216 0.000 2.046 31 L HA -0.211 4.129 4.340 0.000 0.000 0.208 31 L C 2.139 178.906 176.870 -0.171 0.000 1.077 31 L CA 1.919 56.589 54.840 -0.283 0.000 0.747 31 L CB -0.494 41.283 42.059 -0.470 0.000 0.896 31 L HN 0.307 nan 8.230 nan 0.000 0.432 32 Q N -0.964 118.760 119.800 -0.128 0.000 2.046 32 Q HA -0.179 4.161 4.340 0.000 0.000 0.200 32 Q C 2.119 178.075 176.000 -0.073 0.000 0.975 32 Q CA 1.412 57.163 55.803 -0.088 0.000 0.836 32 Q CB -0.079 28.619 28.738 -0.067 0.000 0.896 32 Q HN 0.334 nan 8.270 nan 0.000 0.428 33 K N 0.938 121.297 120.400 -0.068 0.000 2.097 33 K HA -0.187 4.133 4.320 0.000 0.000 0.206 33 K C 1.889 178.457 176.600 -0.053 0.000 1.049 33 K CA 1.438 57.693 56.287 -0.054 0.000 0.933 33 K CB -0.250 32.222 32.500 -0.046 0.000 0.717 33 K HN 0.477 nan 8.250 nan 0.000 0.442 34 E N 0.648 120.808 120.200 -0.067 0.000 2.158 34 E HA -0.111 4.239 4.350 0.000 0.000 0.191 34 E C 1.355 177.924 176.600 -0.051 0.000 0.982 34 E CA 1.609 57.974 56.400 -0.058 0.000 0.823 34 E CB -0.086 29.573 29.700 -0.068 0.000 0.766 34 E HN 0.288 nan 8.360 nan 0.000 0.468 35 T N -3.692 110.826 114.554 -0.061 0.000 3.051 35 T HA 0.331 4.681 4.350 0.000 0.000 0.255 35 T C 1.642 176.317 174.700 -0.042 0.000 1.085 35 T CA 0.601 62.672 62.100 -0.048 0.000 1.109 35 T CB 0.399 69.233 68.868 -0.055 0.000 0.921 35 T HN 0.399 nan 8.240 nan 0.000 0.488 36 G N 1.572 110.344 108.800 -0.047 0.000 2.179 36 G HA2 -0.076 3.884 3.960 0.000 0.000 0.260 36 G HA3 -0.076 3.884 3.960 0.000 0.000 0.260 36 G C 0.334 175.201 174.900 -0.055 0.000 0.977 36 G CA 0.020 45.093 45.100 -0.045 0.000 0.641 36 G HN 1.169 nan 8.290 nan 0.000 0.533 37 A N -0.130 122.654 122.820 -0.060 0.000 2.351 37 A HA 0.703 5.023 4.320 0.000 0.000 0.257 37 A C 0.611 178.152 177.584 -0.071 0.000 1.087 37 A CA 1.082 53.076 52.037 -0.071 0.000 0.798 37 A CB 0.498 19.461 19.000 -0.063 0.000 1.033 37 A HN 0.780 nan 8.150 nan 0.000 0.488 38 T N 1.921 116.424 114.554 -0.084 0.000 2.771 38 T HA 0.583 4.933 4.350 0.000 0.000 0.281 38 T C -0.366 174.306 174.700 -0.047 0.000 0.982 38 T CA 0.146 62.209 62.100 -0.062 0.000 0.978 38 T CB 0.336 69.165 68.868 -0.065 0.000 0.930 38 T HN 0.412 nan 8.240 nan 0.000 0.447 39 I N 2.970 123.525 120.570 -0.026 0.000 2.447 39 I HA 0.473 4.643 4.170 0.000 0.000 0.287 39 I C -0.362 175.762 176.117 0.011 0.000 1.023 39 I CA -0.903 60.393 61.300 -0.006 0.000 1.083 39 I CB 1.997 39.988 38.000 -0.014 0.000 1.245 39 I HN 0.289 nan 8.210 nan 0.000 0.434 40 K N 5.777 126.196 120.400 0.031 0.000 2.463 40 K HA 0.624 4.944 4.320 0.000 0.000 0.255 40 K C -1.320 175.305 176.600 0.042 0.000 0.942 40 K CA -0.415 55.893 56.287 0.036 0.000 0.814 40 K CB 1.924 34.453 32.500 0.049 0.000 1.122 40 K HN 0.350 nan 8.250 nan 0.000 0.425 41 L N 2.160 123.403 121.223 0.034 0.000 2.334 41 L HA 0.387 4.727 4.340 0.000 0.000 0.277 41 L C 0.250 177.138 176.870 0.030 0.000 1.075 41 L CA -0.017 54.845 54.840 0.037 0.000 0.804 41 L CB 1.596 43.675 42.059 0.033 0.000 1.174 41 L HN 0.729 nan 8.230 nan 0.000 0.438 42 S N 2.136 117.857 115.700 0.035 0.000 2.584 42 S HA 0.260 4.730 4.470 0.000 0.000 0.270 42 S C 0.107 174.703 174.600 -0.006 0.000 1.346 42 S CA -0.755 57.455 58.200 0.017 0.000 1.018 42 S CB 0.431 63.647 63.200 0.026 0.000 0.899 42 S HN 0.397 nan 8.310 nan 0.000 0.542 43 K N 1.143 121.522 120.400 -0.034 0.000 2.230 43 K HA 0.070 4.390 4.320 0.000 0.000 0.253 43 K C 1.684 178.230 176.600 -0.089 0.000 1.008 43 K CA 0.268 56.524 56.287 -0.050 0.000 0.910 43 K CB 0.214 32.679 32.500 -0.059 0.000 0.994 43 K HN 0.782 nan 8.250 nan 0.000 0.495 44 S N 1.075 116.733 115.700 -0.070 0.000 2.399 44 S HA -0.228 4.242 4.470 0.000 0.000 0.235 44 S C 1.236 175.697 174.600 -0.232 0.000 1.063 44 S CA 1.951 60.107 58.200 -0.073 0.000 1.070 44 S CB 0.053 63.235 63.200 -0.030 0.000 0.904 44 S HN 0.527 nan 8.310 nan 0.000 0.456 45 K N 0.923 121.118 120.400 -0.343 0.000 2.498 45 K HA 0.278 4.598 4.320 0.000 0.000 0.207 45 K C -1.053 175.033 176.600 -0.857 0.000 1.033 45 K CA -0.068 55.804 56.287 -0.690 0.000 1.138 45 K CB 0.532 32.823 32.500 -0.348 0.000 0.860 45 K HN 0.243 nan 8.250 nan 0.000 0.490 46 D N 0.935 120.970 120.400 -0.608 0.000 2.499 46 D HA 0.111 4.751 4.640 0.000 0.000 0.225 46 D C -0.519 175.642 176.300 -0.231 0.000 1.124 46 D CA -0.088 53.707 54.000 -0.343 0.000 0.938 46 D CB 0.125 40.836 40.800 -0.148 0.000 1.014 46 D HN 0.067 nan 8.370 nan 0.000 0.517 47 F N 0.508 120.477 119.950 0.032 0.000 2.378 47 F HA 0.235 4.762 4.527 0.000 0.000 0.325 47 F C 0.853 176.700 175.800 0.077 0.000 1.097 47 F CA -1.368 56.665 58.000 0.056 0.000 1.079 47 F CB 0.925 39.950 39.000 0.042 0.000 1.240 47 F HN 0.161 nan 8.300 nan 0.000 0.519 48 Y N 3.731 124.163 120.300 0.220 0.000 2.511 48 Y HA 0.138 4.688 4.550 0.000 0.000 0.332 48 Y C -1.988 173.972 175.900 0.100 0.000 1.177 48 Y CA -2.088 56.079 58.100 0.112 0.000 1.422 48 Y CB 0.319 38.821 38.460 0.069 0.000 1.271 48 Y HN 0.230 nan 8.280 nan 0.000 0.550 49 P HA -0.082 nan 4.420 nan 0.000 0.257 49 P C 0.339 177.552 177.300 -0.145 0.000 1.153 49 P CA 1.898 64.791 63.100 -0.343 0.000 0.762 49 P CB -0.001 31.390 31.700 -0.515 0.000 0.743 50 G N 1.948 110.727 108.800 -0.036 0.000 2.249 50 G HA2 -0.197 3.763 3.960 0.000 0.000 0.273 50 G HA3 -0.197 3.763 3.960 0.000 0.000 0.273 50 G C 0.237 175.158 174.900 0.034 0.000 1.036 50 G CA 0.503 45.605 45.100 0.004 0.000 0.824 50 G HN 0.879 nan 8.290 nan 0.000 0.504 51 T N -4.928 109.653 114.554 0.045 0.000 2.804 51 T HA 0.715 5.065 4.350 0.000 0.000 0.290 51 T C 0.347 174.926 174.700 -0.201 0.000 1.099 51 T CA 0.332 62.428 62.100 -0.006 0.000 1.011 51 T CB 2.148 71.073 68.868 0.094 0.000 1.291 51 T HN 0.308 nan 8.240 nan 0.000 0.523 52 T N 1.080 115.407 114.554 -0.378 0.000 3.293 52 T HA 0.326 4.676 4.350 0.000 0.000 0.276 52 T C -0.451 173.793 174.700 -0.760 0.000 1.003 52 T CA -0.343 61.203 62.100 -0.923 0.000 0.916 52 T CB -0.202 68.351 68.868 -0.525 0.000 1.134 52 T HN 0.544 nan 8.240 nan 0.000 0.530 53 E N 1.629 121.661 120.200 -0.281 0.000 2.199 53 E HA 0.438 4.788 4.350 0.000 0.000 0.269 53 E C -0.258 176.540 176.600 0.329 0.000 0.899 53 E CA -0.717 55.702 56.400 0.031 0.000 0.772 53 E CB 2.315 32.026 29.700 0.017 0.000 1.155 53 E HN 0.246 nan 8.360 nan 0.000 0.408 54 R N 0.466 121.142 120.500 0.293 0.000 2.583 54 R HA 0.452 4.792 4.340 0.000 0.000 0.268 54 R C -0.181 176.202 176.300 0.139 0.000 1.101 54 R CA -0.526 55.715 56.100 0.234 0.000 1.180 54 R CB 0.748 31.140 30.300 0.154 0.000 1.128 54 R HN 0.221 nan 8.270 nan 0.000 0.568 55 V N 0.209 120.191 119.914 0.115 0.000 2.628 55 V HA 0.320 4.440 4.120 0.000 0.000 0.306 55 V C -0.612 175.521 176.094 0.065 0.000 1.045 55 V CA -0.873 61.476 62.300 0.083 0.000 0.905 55 V CB 1.794 33.679 31.823 0.105 0.000 0.997 55 V HN 0.830 nan 8.190 nan 0.000 0.436 56 C N 6.572 125.905 119.300 0.055 0.000 2.316 56 C HA 0.578 5.038 4.460 0.000 0.000 0.324 56 C C -0.592 174.440 174.990 0.071 0.000 1.226 56 C CA -0.590 58.463 59.018 0.058 0.000 1.450 56 C CB -0.194 27.579 27.740 0.054 0.000 2.123 56 C HN 0.800 nan 8.230 nan 0.000 0.454 57 L N 7.267 128.540 121.223 0.084 0.000 2.278 57 L HA 0.537 4.877 4.340 0.000 0.000 0.287 57 L C -0.044 176.883 176.870 0.095 0.000 1.072 57 L CA 0.321 55.236 54.840 0.125 0.000 0.819 57 L CB 0.927 43.082 42.059 0.160 0.000 1.176 57 L HN 0.661 nan 8.230 nan 0.000 0.435 58 I N 4.213 124.833 120.570 0.084 0.000 2.404 58 I HA 0.365 4.535 4.170 0.000 0.000 0.293 58 I C -0.029 176.025 176.117 -0.104 0.000 0.992 58 I CA -0.404 60.900 61.300 0.005 0.000 1.149 58 I CB 1.942 39.955 38.000 0.021 0.000 1.315 58 I HN 0.513 nan 8.210 nan 0.000 0.446 59 Q N 4.949 124.614 119.800 -0.224 0.000 2.321 59 Q HA 0.757 5.097 4.340 0.000 0.000 0.270 59 Q C -0.838 175.002 176.000 -0.266 0.000 1.032 59 Q CA -0.524 54.992 55.803 -0.478 0.000 0.784 59 Q CB 2.555 30.820 28.738 -0.788 0.000 1.264 59 Q HN 0.955 nan 8.270 nan 0.000 0.448 60 G N 0.975 109.651 108.800 -0.208 0.000 2.325 60 G HA2 0.177 4.137 3.960 0.000 0.000 0.295 60 G HA3 0.177 4.137 3.960 0.000 0.000 0.295 60 G C -0.771 174.124 174.900 -0.008 0.000 1.274 60 G CA -0.161 44.880 45.100 -0.100 0.000 0.857 60 G HN 0.649 nan 8.290 nan 0.000 0.499 61 T N -0.565 114.002 114.554 0.021 0.000 2.802 61 T HA 0.360 4.710 4.350 0.000 0.000 0.305 61 T C 1.809 176.562 174.700 0.089 0.000 1.053 61 T CA -0.174 61.980 62.100 0.091 0.000 1.058 61 T CB 0.597 69.496 68.868 0.052 0.000 0.988 61 T HN 0.448 nan 8.240 nan 0.000 0.539 62 I N 0.720 121.345 120.570 0.092 0.000 2.113 62 I HA -0.199 3.971 4.170 0.000 0.000 0.242 62 I C 2.553 178.666 176.117 -0.007 0.000 1.057 62 I CA 1.844 63.131 61.300 -0.022 0.000 1.314 62 I CB -1.571 36.373 38.000 -0.093 0.000 1.022 62 I HN 0.726 nan 8.210 nan 0.000 0.408 63 E N 0.778 120.982 120.200 0.006 0.000 2.077 63 E HA -0.131 4.219 4.350 0.000 0.000 0.193 63 E C 2.313 178.921 176.600 0.013 0.000 0.989 63 E CA 1.599 58.004 56.400 0.008 0.000 0.800 63 E CB -0.416 29.290 29.700 0.009 0.000 0.746 63 E HN 0.499 nan 8.360 nan 0.000 0.452 64 A N 0.397 123.223 122.820 0.010 0.000 1.940 64 A HA -0.176 4.144 4.320 0.000 0.000 0.219 64 A C 2.184 179.777 177.584 0.014 0.000 1.176 64 A CA 1.264 53.302 52.037 0.003 0.000 0.631 64 A CB -0.654 18.339 19.000 -0.012 0.000 0.814 64 A HN 0.223 nan 8.150 nan 0.000 0.446 65 L N -1.005 120.229 121.223 0.019 0.000 2.027 65 L HA -0.191 4.149 4.340 0.000 0.000 0.206 65 L C 2.328 179.238 176.870 0.066 0.000 1.074 65 L CA 1.717 56.577 54.840 0.033 0.000 0.745 65 L CB -0.789 41.281 42.059 0.018 0.000 0.898 65 L HN 0.409 nan 8.230 nan 0.000 0.433 66 N N 0.174 118.903 118.700 0.048 0.000 2.104 66 N HA -0.177 4.563 4.740 0.000 0.000 0.190 66 N C 1.875 177.449 175.510 0.106 0.000 1.024 66 N CA 1.479 54.576 53.050 0.077 0.000 0.853 66 N CB -0.184 38.326 38.487 0.039 0.000 1.008 66 N HN 0.332 nan 8.380 nan 0.000 0.424 67 A N 0.262 123.124 122.820 0.070 0.000 1.872 67 A HA -0.041 4.279 4.320 0.000 0.000 0.214 67 A C 2.353 179.989 177.584 0.087 0.000 1.187 67 A CA 1.016 53.093 52.037 0.068 0.000 0.614 67 A CB -0.806 18.214 19.000 0.034 0.000 0.826 67 A HN 0.092 nan 8.150 nan 0.000 0.442 68 V N 0.326 120.281 119.914 0.067 0.000 2.287 68 V HA -0.308 3.812 4.120 0.000 0.000 0.248 68 V C 2.590 178.761 176.094 0.128 0.000 1.053 68 V CA 2.300 64.643 62.300 0.072 0.000 1.027 68 V CB -1.038 30.807 31.823 0.037 0.000 0.646 68 V HN 0.820 nan 8.190 nan 0.000 0.447 69 H N 0.561 119.668 119.070 0.061 0.000 2.389 69 H HA -0.113 4.443 4.556 0.000 0.000 0.299 69 H C 2.282 177.648 175.328 0.064 0.000 1.081 69 H CA 1.800 57.880 56.048 0.053 0.000 1.345 69 H CB -0.308 29.467 29.762 0.023 0.000 1.393 69 H HN 0.419 nan 8.280 nan 0.000 0.520 70 G N 0.391 109.173 108.800 -0.030 0.000 2.476 70 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 70 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 70 G C 1.706 176.573 174.900 -0.055 0.000 1.164 70 G CA 0.776 45.845 45.100 -0.051 0.000 0.768 70 G HN 0.475 nan 8.290 nan 0.000 0.560 71 F N 1.171 121.058 119.950 -0.105 0.000 2.102 71 F HA 0.004 4.531 4.527 0.000 0.000 0.298 71 F C 2.555 178.287 175.800 -0.112 0.000 1.105 71 F CA 1.239 59.190 58.000 -0.082 0.000 1.239 71 F CB -0.123 38.847 39.000 -0.049 0.000 0.991 71 F HN 0.094 nan 8.300 nan 0.000 0.474 72 I N -0.024 120.551 120.570 0.008 0.000 2.163 72 I HA -0.351 3.819 4.170 0.000 0.000 0.243 72 I C 2.709 178.700 176.117 -0.209 0.000 1.085 72 I CA 1.208 62.459 61.300 -0.082 0.000 1.347 72 I CB -0.976 36.995 38.000 -0.048 0.000 1.044 72 I HN 0.235 nan 8.210 nan 0.000 0.408 73 A N 0.344 122.965 122.820 -0.331 0.000 1.884 73 A HA -0.331 3.989 4.320 0.000 0.000 0.219 73 A C 2.258 179.733 177.584 -0.181 0.000 1.197 73 A CA 2.348 54.226 52.037 -0.265 0.000 0.637 73 A CB -0.837 17.971 19.000 -0.321 0.000 0.827 73 A HN 0.493 nan 8.150 nan 0.000 0.450 74 E N -0.499 119.570 120.200 -0.218 0.000 2.038 74 E HA -0.224 4.126 4.350 0.000 0.000 0.195 74 E C 2.040 178.516 176.600 -0.207 0.000 1.000 74 E CA 1.495 57.769 56.400 -0.210 0.000 0.803 74 E CB -0.051 29.485 29.700 -0.274 0.000 0.750 74 E HN 0.419 nan 8.360 nan 0.000 0.448 75 K N 0.234 120.458 120.400 -0.293 0.000 2.103 75 K HA -0.162 4.158 4.320 0.000 0.000 0.207 75 K C 2.198 178.755 176.600 -0.072 0.000 1.048 75 K CA 1.016 57.179 56.287 -0.206 0.000 0.930 75 K CB -0.348 32.011 32.500 -0.235 0.000 0.716 75 K HN 0.318 nan 8.250 nan 0.000 0.444 76 I N 0.484 121.006 120.570 -0.081 0.000 2.394 76 I HA -0.214 3.956 4.170 0.000 0.000 0.251 76 I C 2.408 178.585 176.117 0.101 0.000 1.136 76 I CA 0.827 62.118 61.300 -0.016 0.000 1.425 76 I CB -0.124 37.834 38.000 -0.071 0.000 1.079 76 I HN 0.091 nan 8.210 nan 0.000 0.425 77 R N 1.087 121.599 120.500 0.021 0.000 2.357 77 R HA -0.076 4.265 4.340 0.000 0.000 0.202 77 R C -0.176 176.140 176.300 0.026 0.000 1.047 77 R CA 0.591 56.704 56.100 0.022 0.000 1.034 77 R CB 0.000 30.289 30.300 -0.019 0.000 0.875 77 R HN 0.418 nan 8.270 nan 0.000 0.473 78 E N 0.645 120.876 120.200 0.052 0.000 2.546 78 E HA 0.106 4.456 4.350 0.000 0.000 0.227 78 E C -0.639 175.998 176.600 0.062 0.000 1.009 78 E CA -0.291 56.130 56.400 0.034 0.000 0.813 78 E CB 1.277 30.980 29.700 0.005 0.000 1.269 78 E HN 0.149 nan 8.360 nan 0.000 0.432 79 M N 2.797 122.367 119.600 -0.050 0.000 2.167 79 M HA 0.172 4.652 4.480 0.000 0.000 0.300 79 M C -1.543 174.561 176.300 -0.328 0.000 1.171 79 M CA -1.260 53.827 55.300 -0.356 0.000 1.171 79 M CB 0.292 32.684 32.600 -0.346 0.000 1.396 79 M HN 0.299 nan 8.290 nan 0.000 0.466 101 D N 0.091 120.509 120.400 0.030 0.000 2.149 101 D HA -0.098 4.542 4.640 0.000 0.000 0.198 101 D C 1.884 178.210 176.300 0.044 0.000 0.990 101 D CA 0.932 54.956 54.000 0.040 0.000 0.839 101 D CB 0.128 40.952 40.800 0.040 0.000 0.948 101 D HN 0.078 nan 8.370 nan 0.000 0.460 102 R N 0.160 120.691 120.500 0.052 0.000 2.236 102 R HA 0.112 4.452 4.340 0.000 0.000 0.208 102 R C 1.915 178.262 176.300 0.079 0.000 1.036 102 R CA 0.589 56.727 56.100 0.062 0.000 1.001 102 R CB -0.086 30.262 30.300 0.080 0.000 0.896 102 R HN 0.140 nan 8.270 nan 0.000 0.464 103 A N 2.230 125.098 122.820 0.080 0.000 1.958 103 A HA -0.214 4.106 4.320 0.000 0.000 0.221 103 A C 1.314 178.928 177.584 0.049 0.000 1.178 103 A CA 2.022 54.102 52.037 0.073 0.000 0.642 103 A CB -0.418 18.607 19.000 0.041 0.000 0.816 103 A HN 0.519 nan 8.150 nan 0.000 0.453 104 N N -0.536 118.190 118.700 0.044 0.000 2.401 104 N HA 0.159 4.899 4.740 0.000 0.000 0.264 104 N C -0.494 175.039 175.510 0.040 0.000 1.238 104 N CA -0.214 52.860 53.050 0.040 0.000 0.889 104 N CB -0.080 38.432 38.487 0.042 0.000 1.196 104 N HN 0.598 nan 8.380 nan 0.000 0.511 105 Q N -0.140 119.679 119.800 0.032 0.000 2.387 105 Q HA 0.570 4.910 4.340 0.000 0.000 0.273 105 Q C -0.959 175.056 176.000 0.025 0.000 1.089 105 Q CA -1.226 54.587 55.803 0.016 0.000 0.824 105 Q CB 3.262 31.997 28.738 -0.004 0.000 1.367 105 Q HN 0.153 nan 8.270 nan 0.000 0.443 106 V N -0.382 119.548 119.914 0.026 0.000 2.604 106 V HA 0.598 4.718 4.120 0.000 0.000 0.305 106 V C -1.491 174.598 176.094 -0.008 0.000 1.043 106 V CA -0.566 61.772 62.300 0.064 0.000 0.888 106 V CB 1.559 33.506 31.823 0.207 0.000 0.995 106 V HN 0.650 nan 8.190 nan 0.000 0.429 107 K N 7.022 127.412 120.400 -0.017 0.000 2.323 107 K HA 0.712 5.032 4.320 0.000 0.000 0.259 107 K C -0.724 175.829 176.600 -0.079 0.000 0.947 107 K CA -0.507 55.739 56.287 -0.068 0.000 0.819 107 K CB 2.202 34.656 32.500 -0.077 0.000 1.109 107 K HN 0.912 nan 8.250 nan 0.000 0.429 108 I N -0.565 119.937 120.570 -0.112 0.000 2.892 108 I HA 0.549 4.719 4.170 0.000 0.000 0.306 108 I C -0.954 175.074 176.117 -0.150 0.000 1.078 108 I CA -1.107 60.120 61.300 -0.121 0.000 1.032 108 I CB 1.493 39.417 38.000 -0.125 0.000 1.229 108 I HN 0.348 nan 8.210 nan 0.000 0.435 109 I N 5.841 126.316 120.570 -0.157 0.000 2.339 109 I HA 0.466 4.636 4.170 0.000 0.000 0.290 109 I C -0.090 175.972 176.117 -0.092 0.000 0.994 109 I CA -0.662 60.529 61.300 -0.181 0.000 1.191 109 I CB 1.295 39.129 38.000 -0.277 0.000 1.343 109 I HN 0.596 nan 8.210 nan 0.000 0.458 110 V N 5.006 124.879 119.914 -0.068 0.000 2.715 110 V HA 0.690 4.810 4.120 0.000 0.000 0.310 110 V C -2.703 173.381 176.094 -0.016 0.000 1.054 110 V CA -2.578 59.701 62.300 -0.035 0.000 0.928 110 V CB 1.721 33.522 31.823 -0.037 0.000 1.007 110 V HN 0.416 nan 8.190 nan 0.000 0.437 111 P HA 0.152 nan 4.420 nan 0.000 0.269 111 P C 0.742 178.042 177.300 -0.000 0.000 1.217 111 P CA 0.039 63.139 63.100 -0.000 0.000 0.783 111 P CB 0.415 32.114 31.700 -0.000 0.000 0.898 112 N N 0.292 118.994 118.700 0.004 0.000 2.149 112 N HA -0.129 4.611 4.740 0.000 0.000 0.188 112 N C 1.438 176.949 175.510 0.001 0.000 1.019 112 N CA 1.499 54.551 53.050 0.003 0.000 0.857 112 N CB -0.183 38.307 38.487 0.006 0.000 0.997 112 N HN 0.358 nan 8.380 nan 0.000 0.426 113 S N 0.275 115.976 115.700 0.002 0.000 2.377 113 S HA -0.194 4.276 4.470 0.000 0.000 0.224 113 S C 2.213 176.814 174.600 0.001 0.000 1.042 113 S CA 2.346 60.548 58.200 0.003 0.000 1.086 113 S CB -1.112 62.092 63.200 0.006 0.000 0.995 113 S HN 0.601 nan 8.310 nan 0.000 0.428 114 T N 1.763 116.317 114.554 -0.000 0.000 2.746 114 T HA 0.008 4.358 4.350 0.000 0.000 0.267 114 T C 2.021 176.713 174.700 -0.013 0.000 1.039 114 T CA 1.185 63.282 62.100 -0.006 0.000 1.142 114 T CB -0.867 67.998 68.868 -0.006 0.000 0.866 114 T HN 0.441 nan 8.240 nan 0.000 0.444 115 A N 2.205 125.017 122.820 -0.014 0.000 1.903 115 A HA 0.046 4.366 4.320 0.000 0.000 0.219 115 A C 2.761 180.337 177.584 -0.012 0.000 1.191 115 A CA 2.112 54.139 52.037 -0.017 0.000 0.638 115 A CB -1.732 17.260 19.000 -0.013 0.000 0.823 115 A HN 0.625 nan 8.150 nan 0.000 0.451 116 G N -0.968 107.828 108.800 -0.006 0.000 2.422 116 G HA2 -0.085 3.875 3.960 0.000 0.000 0.218 116 G HA3 -0.085 3.875 3.960 0.000 0.000 0.218 116 G C 1.364 176.261 174.900 -0.004 0.000 1.146 116 G CA 1.105 46.203 45.100 -0.003 0.000 0.769 116 G HN 0.355 nan 8.290 nan 0.000 0.547 117 L N 0.541 121.760 121.223 -0.006 0.000 2.109 117 L HA 0.230 4.570 4.340 0.000 0.000 0.207 117 L C 2.798 179.662 176.870 -0.010 0.000 1.086 117 L CA 0.892 55.728 54.840 -0.007 0.000 0.760 117 L CB -0.762 41.293 42.059 -0.007 0.000 0.910 117 L HN 0.219 nan 8.230 nan 0.000 0.437 118 I N -1.066 119.494 120.570 -0.015 0.000 2.286 118 I HA -0.305 3.865 4.170 0.000 0.000 0.248 118 I C 2.288 178.398 176.117 -0.012 0.000 1.115 118 I CA 1.097 62.385 61.300 -0.020 0.000 1.392 118 I CB -0.144 37.837 38.000 -0.031 0.000 1.065 118 I HN 0.155 nan 8.210 nan 0.000 0.418 119 I N 0.174 120.739 120.570 -0.009 0.000 2.141 119 I HA 0.009 4.179 4.170 0.000 0.000 0.236 119 I C 1.223 177.343 176.117 0.004 0.000 1.071 119 I CA 0.930 62.229 61.300 -0.001 0.000 1.345 119 I CB -0.824 37.176 38.000 0.000 0.000 1.066 119 I HN 0.377 nan 8.210 nan 0.000 0.406 120 G N 1.352 110.154 108.800 0.003 0.000 2.692 120 G HA2 -0.244 3.716 3.960 0.000 0.000 0.686 120 G HA3 -0.244 3.716 3.960 0.000 0.000 0.686 120 G C -0.205 174.699 174.900 0.007 0.000 1.243 120 G CA -0.533 44.569 45.100 0.004 0.000 0.782 120 G HN 0.375 nan 8.290 nan 0.000 0.625 121 K N 0.682 121.086 120.400 0.006 0.000 2.362 121 K HA 0.223 4.543 4.320 0.000 0.000 0.261 121 K C 1.610 178.215 176.600 0.009 0.000 1.195 121 K CA 1.710 58.001 56.287 0.007 0.000 1.233 121 K CB -0.755 31.749 32.500 0.006 0.000 0.795 121 K HN 2.428 nan 8.250 nan 0.000 0.498 122 G N 3.300 112.107 108.800 0.011 0.000 2.379 122 G HA2 -0.256 3.704 3.960 0.000 0.000 0.297 122 G HA3 -0.256 3.704 3.960 0.000 0.000 0.297 122 G C 0.776 175.686 174.900 0.017 0.000 1.004 122 G CA 0.652 45.760 45.100 0.013 0.000 0.921 122 G HN 1.502 nan 8.290 nan 0.000 0.511 123 G N -1.971 106.840 108.800 0.018 0.000 2.148 123 G HA2 0.059 4.019 3.960 0.000 0.000 0.254 123 G HA3 0.059 4.019 3.960 0.000 0.000 0.254 123 G C 1.567 176.481 174.900 0.023 0.000 0.981 123 G CA 1.240 46.354 45.100 0.024 0.000 0.670 123 G HN 2.048 nan 8.290 nan 0.000 0.528 124 A N -0.520 122.310 122.820 0.017 0.000 1.908 124 A HA 0.096 4.416 4.320 0.000 0.000 0.218 124 A C 2.469 180.062 177.584 0.015 0.000 1.181 124 A CA 2.845 54.891 52.037 0.015 0.000 0.627 124 A CB -0.755 18.251 19.000 0.011 0.000 0.818 124 A HN 0.783 nan 8.150 nan 0.000 0.445 125 T N 0.052 114.613 114.554 0.012 0.000 2.732 125 T HA -0.103 4.247 4.350 0.000 0.000 0.261 125 T C 1.986 176.694 174.700 0.012 0.000 1.040 125 T CA 1.949 64.055 62.100 0.008 0.000 1.145 125 T CB -0.741 68.129 68.868 0.002 0.000 0.866 125 T HN 0.463 nan 8.240 nan 0.000 0.427 126 V N 0.515 120.439 119.914 0.016 0.000 2.469 126 V HA -0.121 3.999 4.120 0.000 0.000 0.251 126 V C 2.277 178.398 176.094 0.045 0.000 1.064 126 V CA 1.465 63.780 62.300 0.025 0.000 1.066 126 V CB -0.807 31.032 31.823 0.027 0.000 0.667 126 V HN 0.229 nan 8.190 nan 0.000 0.461 127 K N 1.223 121.649 120.400 0.044 0.000 2.057 127 K HA 0.100 4.420 4.320 0.000 0.000 0.206 127 K C 2.379 179.000 176.600 0.035 0.000 1.050 127 K CA 1.656 57.971 56.287 0.047 0.000 0.935 127 K CB -0.914 31.609 32.500 0.037 0.000 0.715 127 K HN 0.521 nan 8.250 nan 0.000 0.439 128 A N 1.094 123.928 122.820 0.024 0.000 1.865 128 A HA -0.186 4.134 4.320 0.000 0.000 0.217 128 A C 2.125 179.720 177.584 0.019 0.000 1.191 128 A CA 1.649 53.697 52.037 0.018 0.000 0.623 128 A CB -0.781 18.226 19.000 0.011 0.000 0.826 128 A HN 0.229 nan 8.150 nan 0.000 0.444 129 I N -0.911 119.670 120.570 0.018 0.000 2.151 129 I HA -0.360 3.810 4.170 0.000 0.000 0.243 129 I C 2.772 178.908 176.117 0.031 0.000 1.080 129 I CA 2.075 63.385 61.300 0.017 0.000 1.339 129 I CB -0.588 37.417 38.000 0.008 0.000 1.039 129 I HN 0.393 nan 8.210 nan 0.000 0.409 130 M N -0.255 119.375 119.600 0.050 0.000 2.159 130 M HA -0.194 4.286 4.480 0.000 0.000 0.263 130 M C 2.311 178.644 176.300 0.055 0.000 1.063 130 M CA 1.462 56.806 55.300 0.075 0.000 1.110 130 M CB -0.379 32.292 32.600 0.118 0.000 1.374 130 M HN 0.178 nan 8.290 nan 0.000 0.411 131 E N 0.758 120.982 120.200 0.040 0.000 2.017 131 E HA -0.228 4.122 4.350 0.000 0.000 0.193 131 E C 1.823 178.437 176.600 0.023 0.000 0.997 131 E CA 1.630 58.046 56.400 0.027 0.000 0.804 131 E CB -0.272 29.440 29.700 0.020 0.000 0.757 131 E HN 0.527 nan 8.360 nan 0.000 0.448 132 Q N -0.185 119.627 119.800 0.020 0.000 2.170 132 Q HA -0.113 4.227 4.340 0.000 0.000 0.203 132 Q C 2.067 178.079 176.000 0.019 0.000 0.976 132 Q CA 1.853 57.665 55.803 0.016 0.000 0.858 132 Q CB 0.064 28.808 28.738 0.011 0.000 0.907 132 Q HN 0.297 nan 8.270 nan 0.000 0.433 133 S N -2.504 113.211 115.700 0.026 0.000 2.483 133 S HA 0.176 4.646 4.470 0.000 0.000 0.221 133 S C 1.491 176.113 174.600 0.037 0.000 1.030 133 S CA 0.488 58.706 58.200 0.029 0.000 0.925 133 S CB 0.664 63.883 63.200 0.031 0.000 0.795 133 S HN 0.476 nan 8.310 nan 0.000 0.511 134 G N 1.442 110.268 108.800 0.043 0.000 2.168 134 G HA2 -0.127 3.833 3.960 0.000 0.000 0.263 134 G HA3 -0.127 3.833 3.960 0.000 0.000 0.263 134 G C 0.268 175.212 174.900 0.073 0.000 0.977 134 G CA 0.219 45.347 45.100 0.047 0.000 0.659 134 G HN 1.214 nan 8.290 nan 0.000 0.533 135 A N -0.315 122.557 122.820 0.087 0.000 2.271 135 A HA 0.645 4.965 4.320 0.000 0.000 0.288 135 A C 0.063 177.777 177.584 0.217 0.000 1.094 135 A CA -0.068 52.044 52.037 0.126 0.000 0.828 135 A CB 0.618 19.667 19.000 0.082 0.000 1.091 135 A HN 1.271 nan 8.150 nan 0.000 0.493 136 W N 2.505 123.806 121.300 0.001 0.000 2.296 136 W HA 0.539 5.199 4.660 0.000 0.000 0.316 136 W C -1.748 174.771 176.519 -0.001 0.000 1.022 136 W CA -0.824 56.522 57.345 0.000 0.000 1.324 136 W CB 1.071 30.532 29.460 0.002 0.000 1.227 136 W HN 0.575 nan 8.180 nan 0.000 0.409 137 V N 7.380 127.298 119.914 0.006 0.000 2.483 137 V HA 0.469 4.589 4.120 0.000 0.000 0.295 137 V C -0.723 175.133 176.094 -0.397 0.000 1.035 137 V CA -0.167 62.001 62.300 -0.219 0.000 0.896 137 V CB 1.927 33.707 31.823 -0.072 0.000 0.986 137 V HN 0.704 nan 8.190 nan 0.000 0.447 138 Q N 5.375 124.899 119.800 -0.460 0.000 2.416 138 Q HA 0.652 4.992 4.340 0.000 0.000 0.281 138 Q C -1.868 173.996 176.000 -0.225 0.000 1.067 138 Q CA -0.814 54.752 55.803 -0.396 0.000 0.809 138 Q CB 2.981 31.368 28.738 -0.584 0.000 1.418 138 Q HN 0.613 nan 8.270 nan 0.000 0.411 139 L N 1.102 122.239 121.223 -0.142 0.000 2.365 139 L HA 0.449 4.789 4.340 0.000 0.000 0.273 139 L C 0.168 176.997 176.870 -0.067 0.000 1.000 139 L CA -0.281 54.503 54.840 -0.093 0.000 0.819 139 L CB 2.121 44.144 42.059 -0.061 0.000 1.284 139 L HN 0.836 nan 8.230 nan 0.000 0.418 150 N N 1.152 119.891 118.700 0.066 0.000 2.357 150 N HA 0.581 5.321 4.740 0.000 0.000 0.284 150 N C -1.360 174.193 175.510 0.073 0.000 1.236 150 N CA -0.645 52.448 53.050 0.073 0.000 0.774 150 N CB 1.516 40.077 38.487 0.124 0.000 1.534 150 N HN 0.315 nan 8.380 nan 0.000 0.478 151 R N -0.600 119.916 120.500 0.027 0.000 2.744 151 R HA 0.579 4.920 4.340 0.000 0.000 0.279 151 R C -0.693 175.577 176.300 -0.049 0.000 0.977 151 R CA -0.886 55.221 56.100 0.010 0.000 0.906 151 R CB 1.086 31.384 30.300 -0.003 0.000 1.197 151 R HN 0.285 nan 8.270 nan 0.000 0.463 152 V N 1.343 121.220 119.914 -0.063 0.000 2.461 152 V HA 0.333 4.453 4.120 0.000 0.000 0.275 152 V C -0.394 175.638 176.094 -0.103 0.000 1.047 152 V CA -0.440 61.786 62.300 -0.123 0.000 0.955 152 V CB 1.343 33.077 31.823 -0.148 0.000 0.988 152 V HN 0.504 nan 8.190 nan 0.000 0.471 153 V N 6.060 125.905 119.914 -0.116 0.000 2.383 153 V HA 0.397 4.517 4.120 0.000 0.000 0.275 153 V C 0.543 176.555 176.094 -0.136 0.000 1.036 153 V CA -0.145 62.082 62.300 -0.122 0.000 0.889 153 V CB 1.348 33.104 31.823 -0.112 0.000 0.985 153 V HN 1.026 nan 8.190 nan 0.000 0.459 154 T N 4.984 119.437 114.554 -0.168 0.000 2.758 154 T HA 0.535 4.885 4.350 0.000 0.000 0.285 154 T C -0.230 174.334 174.700 -0.227 0.000 0.981 154 T CA -0.309 61.683 62.100 -0.180 0.000 0.965 154 T CB 1.421 70.174 68.868 -0.192 0.000 0.927 154 T HN 0.340 nan 8.240 nan 0.000 0.448 155 V N 2.997 122.822 119.914 -0.150 0.000 2.459 155 V HA 0.691 4.811 4.120 0.000 0.000 0.295 155 V C 0.075 176.127 176.094 -0.070 0.000 1.029 155 V CA -0.583 61.646 62.300 -0.118 0.000 0.874 155 V CB 1.911 33.696 31.823 -0.063 0.000 0.985 155 V HN 0.876 nan 8.190 nan 0.000 0.438 156 S N 2.649 118.326 115.700 -0.038 0.000 2.521 156 S HA 0.949 5.419 4.470 0.000 0.000 0.295 156 S C -0.121 174.554 174.600 0.126 0.000 1.098 156 S CA 0.424 58.654 58.200 0.051 0.000 0.999 156 S CB 1.504 64.751 63.200 0.079 0.000 1.034 156 S HN 1.575 nan 8.310 nan 0.000 0.483 157 G N 3.068 111.931 108.800 0.104 0.000 2.339 157 G HA2 0.157 4.117 3.960 0.000 0.000 0.275 157 G HA3 0.157 4.117 3.960 0.000 0.000 0.275 157 G C -1.733 173.203 174.900 0.061 0.000 1.323 157 G CA -0.813 44.342 45.100 0.092 0.000 0.927 157 G HN 0.609 nan 8.290 nan 0.000 0.486 158 E N 0.723 120.953 120.200 0.050 0.000 2.374 158 E HA 0.268 4.618 4.350 0.000 0.000 0.260 158 E C -1.370 175.250 176.600 0.033 0.000 1.101 158 E CA -1.226 55.196 56.400 0.035 0.000 0.907 158 E CB 1.315 31.032 29.700 0.029 0.000 1.014 158 E HN 0.054 nan 8.360 nan 0.000 0.427 159 P HA -0.227 nan 4.420 nan 0.000 0.214 159 P C 0.716 178.033 177.300 0.028 0.000 1.169 159 P CA 1.740 64.852 63.100 0.020 0.000 0.908 159 P CB 0.227 31.930 31.700 0.006 0.000 0.791 160 E N -0.233 119.981 120.200 0.024 0.000 2.153 160 E HA -0.195 4.155 4.350 0.000 0.000 0.194 160 E C 2.060 178.679 176.600 0.032 0.000 0.988 160 E CA 1.144 57.560 56.400 0.026 0.000 0.811 160 E CB -1.161 28.551 29.700 0.020 0.000 0.746 160 E HN 0.455 nan 8.360 nan 0.000 0.466 161 Q N 0.397 120.218 119.800 0.035 0.000 2.046 161 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 161 Q C 1.733 177.760 176.000 0.045 0.000 0.975 161 Q CA 1.154 56.981 55.803 0.040 0.000 0.836 161 Q CB -0.228 28.538 28.738 0.047 0.000 0.896 161 Q HN 0.260 nan 8.270 nan 0.000 0.428 162 N N 1.175 119.906 118.700 0.051 0.000 2.058 162 N HA -0.173 4.567 4.740 0.000 0.000 0.191 162 N C 1.754 177.307 175.510 0.072 0.000 1.037 162 N CA 1.564 54.651 53.050 0.062 0.000 0.848 162 N CB -0.369 38.164 38.487 0.078 0.000 1.021 162 N HN 0.179 nan 8.380 nan 0.000 0.422 163 R N 1.535 122.083 120.500 0.080 0.000 2.117 163 R HA -0.119 4.221 4.340 0.000 0.000 0.243 163 R C 1.932 178.262 176.300 0.051 0.000 1.143 163 R CA 1.755 57.909 56.100 0.090 0.000 0.968 163 R CB -0.367 29.976 30.300 0.071 0.000 0.863 163 R HN 0.042 nan 8.270 nan 0.000 0.444 164 K N 0.037 120.458 120.400 0.035 0.000 2.057 164 K HA 0.067 4.387 4.320 0.000 0.000 0.206 164 K C 1.928 178.533 176.600 0.007 0.000 1.050 164 K CA 1.647 57.946 56.287 0.020 0.000 0.935 164 K CB -0.513 31.999 32.500 0.020 0.000 0.715 164 K HN 0.298 nan 8.250 nan 0.000 0.439 165 A N 0.055 122.880 122.820 0.008 0.000 1.898 165 A HA -0.077 4.243 4.320 0.000 0.000 0.216 165 A C 2.285 179.846 177.584 -0.038 0.000 1.181 165 A CA 1.659 53.691 52.037 -0.008 0.000 0.620 165 A CB -0.736 18.263 19.000 -0.001 0.000 0.819 165 A HN 0.128 nan 8.150 nan 0.000 0.442 166 V N 0.126 120.009 119.914 -0.052 0.000 2.392 166 V HA -0.273 3.847 4.120 0.000 0.000 0.249 166 V C 2.501 178.541 176.094 -0.091 0.000 1.059 166 V CA 2.258 64.485 62.300 -0.121 0.000 1.051 166 V CB -0.663 31.035 31.823 -0.208 0.000 0.658 166 V HN 0.683 nan 8.190 nan 0.000 0.455 167 E N -0.304 119.871 120.200 -0.043 0.000 2.085 167 E HA -0.213 4.137 4.350 0.000 0.000 0.194 167 E C 2.234 178.805 176.600 -0.047 0.000 0.994 167 E CA 1.205 57.584 56.400 -0.036 0.000 0.801 167 E CB -0.012 29.680 29.700 -0.013 0.000 0.743 167 E HN 0.354 nan 8.360 nan 0.000 0.453 168 L N 0.627 121.826 121.223 -0.040 0.000 2.056 168 L HA -0.146 4.194 4.340 0.000 0.000 0.207 168 L C 2.414 179.253 176.870 -0.052 0.000 1.078 168 L CA 1.224 56.040 54.840 -0.039 0.000 0.749 168 L CB -0.937 41.107 42.059 -0.025 0.000 0.901 168 L HN 0.238 nan 8.230 nan 0.000 0.433 169 I N -0.311 120.221 120.570 -0.062 0.000 2.179 169 I HA -0.333 3.837 4.170 0.000 0.000 0.242 169 I C 2.515 178.583 176.117 -0.081 0.000 1.088 169 I CA 1.283 62.540 61.300 -0.072 0.000 1.357 169 I CB -0.188 37.758 38.000 -0.090 0.000 1.051 169 I HN 0.119 nan 8.210 nan 0.000 0.409 170 I N 0.339 120.852 120.570 -0.095 0.000 2.208 170 I HA -0.365 3.805 4.170 0.000 0.000 0.245 170 I C 2.724 178.765 176.117 -0.126 0.000 1.097 170 I CA 1.591 62.828 61.300 -0.106 0.000 1.363 170 I CB -0.443 37.495 38.000 -0.102 0.000 1.051 170 I HN 0.408 nan 8.210 nan 0.000 0.413 171 Q N 1.358 121.094 119.800 -0.106 0.000 2.181 171 Q HA -0.278 4.062 4.340 0.000 0.000 0.205 171 Q C 2.001 177.942 176.000 -0.098 0.000 0.980 171 Q CA 1.788 57.525 55.803 -0.109 0.000 0.862 171 Q CB 0.049 28.744 28.738 -0.073 0.000 0.905 171 Q HN 0.353 nan 8.270 nan 0.000 0.429 172 K N -0.039 120.316 120.400 -0.074 0.000 2.243 172 K HA 0.105 4.425 4.320 0.000 0.000 0.201 172 K C 1.845 178.414 176.600 -0.051 0.000 1.051 172 K CA 0.449 56.703 56.287 -0.054 0.000 0.970 172 K CB 0.148 32.624 32.500 -0.039 0.000 0.755 172 K HN 0.230 nan 8.250 nan 0.000 0.465 173 I N 1.091 121.623 120.570 -0.064 0.000 2.163 173 I HA -0.376 3.794 4.170 0.000 0.000 0.243 173 I C 2.605 178.686 176.117 -0.060 0.000 1.085 173 I CA 1.495 62.769 61.300 -0.043 0.000 1.347 173 I CB -0.243 37.733 38.000 -0.041 0.000 1.044 173 I HN 0.306 nan 8.210 nan 0.000 0.408 174 Q N 1.406 121.092 119.800 -0.189 0.000 2.096 174 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 174 Q C 1.738 177.688 176.000 -0.083 0.000 0.982 174 Q CA 1.898 57.503 55.803 -0.329 0.000 0.850 174 Q CB -0.092 28.345 28.738 -0.502 0.000 0.901 174 Q HN 0.514 nan 8.270 nan 0.000 0.422 175 E N 0.471 120.638 120.200 -0.055 0.000 2.489 175 E HA -0.030 4.320 4.350 0.000 0.000 0.193 175 E C -0.575 176.034 176.600 0.015 0.000 1.057 175 E CA 0.148 56.541 56.400 -0.011 0.000 0.866 175 E CB 0.258 29.945 29.700 -0.022 0.000 0.916 175 E HN 0.346 nan 8.360 nan 0.000 0.500 176 D N 2.055 122.469 120.400 0.023 0.000 2.339 176 D HA 0.100 4.740 4.640 0.000 0.000 0.241 176 D C -2.074 174.256 176.300 0.050 0.000 1.183 176 D CA -1.694 52.324 54.000 0.030 0.000 0.859 176 D CB 0.846 41.660 40.800 0.023 0.000 1.067 176 D HN -0.147 nan 8.370 nan 0.000 0.484 177 P HA 0.000 nan 4.420 nan 0.000 0.216 177 P CA 0.000 63.125 63.100 0.042 0.000 0.800 177 P CB 0.000 31.720 31.700 0.034 0.000 0.726