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 1mx6_1_A DATA FIRST_RESID 5 DATA SEQUENCE WGNELASAAA RGDLEQLTSL LQNNVNVNAQ NGFGRTALQV MKLGNPEIAR DATA SEQUENCE RLLLRGANPD LKDRTGFAVI HDAARAGFLD TLQTLLENQA DVNIEDNEGN DATA SEQUENCE LPLHLAAKEG HLRVVEFLVK HTASNVGHRN HKGDTACDLA RLYGRNEVVS DATA SEQUENCE LMQANG 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.525 176.519 0.011 0.000 1.175 5 W CA 0.000 57.350 57.345 0.008 0.000 1.226 5 W CB 0.000 29.463 29.460 0.006 0.000 1.126 6 G N 1.454 110.417 108.800 0.273 0.000 2.529 6 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.219 6 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.219 6 G C 1.077 176.055 174.900 0.130 0.000 1.177 6 G CA 2.149 47.344 45.100 0.159 0.000 0.773 6 G HN 0.140 nan 8.290 nan 0.000 0.573 7 N N 0.628 119.399 118.700 0.118 0.000 2.058 7 N HA -0.046 4.694 4.740 -0.001 0.000 0.191 7 N C 2.220 177.797 175.510 0.111 0.000 1.037 7 N CA 1.360 54.472 53.050 0.104 0.000 0.848 7 N CB -0.373 38.161 38.487 0.079 0.000 1.021 7 N HN 0.517 nan 8.380 nan 0.000 0.422 8 E N -0.150 120.137 120.200 0.144 0.000 2.110 8 E HA -0.150 4.200 4.350 -0.001 0.000 0.193 8 E C 1.777 178.443 176.600 0.109 0.000 0.988 8 E CA 0.467 56.952 56.400 0.142 0.000 0.804 8 E CB -0.105 29.729 29.700 0.223 0.000 0.745 8 E HN 0.157 nan 8.360 nan 0.000 0.458 9 L N 0.860 122.155 121.223 0.120 0.000 2.046 9 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 9 L C 2.207 179.102 176.870 0.042 0.000 1.077 9 L CA 1.918 56.796 54.840 0.062 0.000 0.747 9 L CB -0.535 41.560 42.059 0.060 0.000 0.896 9 L HN 0.022 nan 8.230 nan 0.000 0.432 10 A N -1.758 121.095 122.820 0.055 0.000 1.902 10 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 10 A C 2.523 180.119 177.584 0.020 0.000 1.181 10 A CA 1.893 53.952 52.037 0.036 0.000 0.623 10 A CB -1.110 17.922 19.000 0.054 0.000 0.818 10 A HN 0.515 nan 8.150 nan 0.000 0.443 11 S N -0.400 115.320 115.700 0.033 0.000 2.368 11 S HA -0.059 4.411 4.470 -0.001 0.000 0.225 11 S C 2.188 176.791 174.600 0.005 0.000 1.030 11 S CA 1.622 59.834 58.200 0.019 0.000 0.999 11 S CB -0.480 62.742 63.200 0.037 0.000 0.844 11 S HN 0.821 nan 8.310 nan 0.000 0.459 12 A N 1.153 123.979 122.820 0.011 0.000 1.933 12 A HA 0.206 4.525 4.320 -0.001 0.000 0.218 12 A C 2.426 179.999 177.584 -0.019 0.000 1.175 12 A CA 1.843 53.879 52.037 -0.003 0.000 0.628 12 A CB -1.264 17.735 19.000 -0.002 0.000 0.814 12 A HN 0.737 nan 8.150 nan 0.000 0.444 13 A N -0.172 122.636 122.820 -0.019 0.000 1.898 13 A HA 0.226 4.545 4.320 -0.001 0.000 0.216 13 A C 2.500 180.056 177.584 -0.047 0.000 1.181 13 A CA 1.869 53.885 52.037 -0.034 0.000 0.620 13 A CB -1.006 17.977 19.000 -0.029 0.000 0.819 13 A HN 1.036 nan 8.150 nan 0.000 0.442 14 A N -0.147 122.648 122.820 -0.042 0.000 1.940 14 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 14 A C 2.200 179.750 177.584 -0.057 0.000 1.176 14 A CA 1.592 53.596 52.037 -0.056 0.000 0.631 14 A CB -0.411 18.556 19.000 -0.056 0.000 0.814 14 A HN 0.535 nan 8.150 nan 0.000 0.446 15 R N -1.616 118.858 120.500 -0.043 0.000 2.275 15 R HA 0.181 4.521 4.340 -0.001 0.000 0.199 15 R C 1.165 177.439 176.300 -0.044 0.000 0.989 15 R CA 0.515 56.591 56.100 -0.040 0.000 1.016 15 R CB -0.100 30.184 30.300 -0.026 0.000 0.918 15 R HN 0.706 nan 8.270 nan 0.000 0.473 16 G N 1.916 110.685 108.800 -0.052 0.000 2.182 16 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.248 16 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.248 16 G C -0.504 174.371 174.900 -0.042 0.000 1.042 16 G CA 0.252 45.318 45.100 -0.056 0.000 0.775 16 G HN 0.345 nan 8.290 nan 0.000 0.501 17 D N 0.323 120.703 120.400 -0.034 0.000 2.500 17 D HA 0.348 4.987 4.640 -0.001 0.000 0.219 17 D C 1.663 177.946 176.300 -0.029 0.000 1.137 17 D CA -0.664 53.320 54.000 -0.027 0.000 0.946 17 D CB 0.452 41.240 40.800 -0.019 0.000 1.022 17 D HN 0.133 nan 8.370 nan 0.000 0.518 18 L N 3.803 125.006 121.223 -0.032 0.000 2.012 18 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 18 L C 1.970 178.821 176.870 -0.032 0.000 1.073 18 L CA 1.988 56.807 54.840 -0.034 0.000 0.748 18 L CB -0.499 41.540 42.059 -0.034 0.000 0.891 18 L HN 0.458 nan 8.230 nan 0.000 0.431 19 E N -1.039 119.145 120.200 -0.028 0.000 2.070 19 E HA -0.354 3.995 4.350 -0.001 0.000 0.197 19 E C 2.188 178.771 176.600 -0.029 0.000 1.004 19 E CA 1.674 58.059 56.400 -0.026 0.000 0.805 19 E CB -0.168 29.520 29.700 -0.021 0.000 0.744 19 E HN 0.625 nan 8.360 nan 0.000 0.451 20 Q N 0.588 120.374 119.800 -0.023 0.000 2.119 20 Q HA -0.139 4.201 4.340 -0.001 0.000 0.201 20 Q C 2.123 178.103 176.000 -0.032 0.000 0.972 20 Q CA 1.247 57.037 55.803 -0.021 0.000 0.847 20 Q CB -0.355 28.378 28.738 -0.008 0.000 0.903 20 Q HN 0.399 nan 8.270 nan 0.000 0.433 21 L N 0.056 121.258 121.223 -0.034 0.000 1.994 21 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 21 L C 2.240 179.073 176.870 -0.062 0.000 1.071 21 L CA 2.501 57.315 54.840 -0.043 0.000 0.745 21 L CB -0.979 41.056 42.059 -0.039 0.000 0.892 21 L HN 0.502 nan 8.230 nan 0.000 0.431 22 T N -4.000 110.521 114.554 -0.056 0.000 2.849 22 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 22 T C 1.957 176.609 174.700 -0.080 0.000 1.066 22 T CA 1.455 63.517 62.100 -0.064 0.000 1.130 22 T CB -0.698 68.140 68.868 -0.050 0.000 0.864 22 T HN 0.340 nan 8.240 nan 0.000 0.481 23 S N 1.333 116.988 115.700 -0.075 0.000 2.355 23 S HA 0.050 4.520 4.470 -0.001 0.000 0.222 23 S C 1.883 176.393 174.600 -0.149 0.000 1.031 23 S CA 0.729 58.877 58.200 -0.088 0.000 0.993 23 S CB -0.452 62.712 63.200 -0.059 0.000 0.859 23 S HN 0.230 nan 8.310 nan 0.000 0.453 24 L N 1.589 122.714 121.223 -0.163 0.000 2.083 24 L HA 0.043 4.383 4.340 -0.001 0.000 0.209 24 L C 1.998 178.664 176.870 -0.340 0.000 1.083 24 L CA 1.390 56.057 54.840 -0.287 0.000 0.752 24 L CB -1.272 40.678 42.059 -0.181 0.000 0.899 24 L HN 0.307 nan 8.230 nan 0.000 0.433 25 L N -0.888 120.209 121.223 -0.210 0.000 2.450 25 L HA -0.199 4.141 4.340 -0.001 0.000 0.224 25 L C 2.338 179.094 176.870 -0.189 0.000 1.149 25 L CA 0.415 55.146 54.840 -0.182 0.000 0.816 25 L CB -0.408 41.584 42.059 -0.112 0.000 0.932 25 L HN 0.349 nan 8.230 nan 0.000 0.449 26 Q N -0.285 119.394 119.800 -0.201 0.000 2.369 26 Q HA 0.022 4.362 4.340 -0.001 0.000 0.206 26 Q C 0.474 176.349 176.000 -0.209 0.000 0.963 26 Q CA 0.519 56.223 55.803 -0.165 0.000 0.894 26 Q CB -0.182 28.476 28.738 -0.133 0.000 0.965 26 Q HN 0.555 nan 8.270 nan 0.000 0.475 27 N N 1.262 119.744 118.700 -0.362 0.000 2.408 27 N HA -0.008 4.732 4.740 -0.001 0.000 0.260 27 N C -0.013 175.318 175.510 -0.297 0.000 1.242 27 N CA -0.249 52.538 53.050 -0.438 0.000 0.959 27 N CB 0.268 38.094 38.487 -1.101 0.000 1.201 27 N HN -0.050 nan 8.380 nan 0.000 0.511 28 N N 0.638 119.249 118.700 -0.149 0.000 2.663 28 N HA 0.133 4.873 4.740 -0.001 0.000 0.250 28 N C -1.215 174.302 175.510 0.012 0.000 1.129 28 N CA -0.124 52.905 53.050 -0.034 0.000 0.995 28 N CB -0.052 38.463 38.487 0.047 0.000 1.324 28 N HN 0.229 nan 8.380 nan 0.000 0.512 29 V N 2.887 122.764 119.914 -0.062 0.000 2.881 29 V HA 0.493 4.613 4.120 -0.001 0.000 0.316 29 V C -0.574 175.546 176.094 0.044 0.000 1.070 29 V CA -1.036 61.280 62.300 0.026 0.000 0.976 29 V CB 1.861 33.637 31.823 -0.078 0.000 1.038 29 V HN 0.694 nan 8.190 nan 0.000 0.446 30 N N 3.397 122.148 118.700 0.085 0.000 2.527 30 N HA 0.195 4.935 4.740 -0.001 0.000 0.236 30 N C 0.687 176.227 175.510 0.051 0.000 0.999 30 N CA 0.094 53.179 53.050 0.058 0.000 0.935 30 N CB 1.285 39.811 38.487 0.065 0.000 1.132 30 N HN 0.570 nan 8.380 nan 0.000 0.511 31 V N 0.709 120.639 119.914 0.027 0.000 2.828 31 V HA -0.072 4.048 4.120 -0.001 0.000 0.260 31 V C 0.809 176.920 176.094 0.027 0.000 1.101 31 V CA 1.310 63.622 62.300 0.020 0.000 1.123 31 V CB -0.568 31.257 31.823 0.003 0.000 0.704 31 V HN 0.566 nan 8.190 nan 0.000 0.493 32 N N 1.149 119.867 118.700 0.031 0.000 2.276 32 N HA 0.412 5.152 4.740 -0.001 0.000 0.212 32 N C 0.601 176.135 175.510 0.040 0.000 1.127 32 N CA 0.669 53.738 53.050 0.032 0.000 0.834 32 N CB 0.768 39.270 38.487 0.026 0.000 1.014 32 N HN 0.662 nan 8.380 nan 0.000 0.491 33 A N 0.816 123.667 122.820 0.051 0.000 2.407 33 A HA 0.190 4.510 4.320 -0.001 0.000 0.248 33 A C 0.486 178.105 177.584 0.058 0.000 1.082 33 A CA -0.176 51.895 52.037 0.057 0.000 0.785 33 A CB 0.559 19.605 19.000 0.076 0.000 1.020 33 A HN 0.156 nan 8.150 nan 0.000 0.489 34 Q N 1.374 121.207 119.800 0.056 0.000 2.230 34 Q HA 0.217 4.557 4.340 -0.001 0.000 0.253 34 Q C -0.195 175.851 176.000 0.077 0.000 0.919 34 Q CA -0.842 55.000 55.803 0.064 0.000 0.908 34 Q CB 1.229 30.001 28.738 0.056 0.000 1.245 34 Q HN 0.903 nan 8.270 nan 0.000 0.437 35 N N 0.509 119.273 118.700 0.107 0.000 2.332 35 N HA 0.027 4.767 4.740 -0.001 0.000 0.285 35 N C 1.136 176.733 175.510 0.146 0.000 1.292 35 N CA 0.176 53.309 53.050 0.139 0.000 0.947 35 N CB -0.416 38.181 38.487 0.182 0.000 1.084 35 N HN 0.604 nan 8.380 nan 0.000 0.529 36 G N -1.924 106.989 108.800 0.188 0.000 2.498 36 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.219 36 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.219 36 G C 0.188 174.942 174.900 -0.244 0.000 1.119 36 G CA 0.409 45.478 45.100 -0.053 0.000 0.766 36 G HN 0.461 nan 8.290 nan 0.000 0.552 37 F N -0.162 119.796 119.950 0.014 0.000 2.654 37 F HA 0.426 4.952 4.527 -0.000 0.000 0.303 37 F C 1.676 177.486 175.800 0.018 0.000 1.099 37 F CA -0.867 57.142 58.000 0.015 0.000 1.270 37 F CB 0.308 39.318 39.000 0.016 0.000 1.024 37 F HN 0.140 nan 8.300 nan 0.000 0.548 38 G N 1.100 109.999 108.800 0.164 0.000 2.136 38 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 38 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 38 G C 0.287 175.249 174.900 0.104 0.000 0.989 38 G CA -0.374 44.790 45.100 0.107 0.000 0.682 38 G HN 0.385 nan 8.290 nan 0.000 0.522 39 R N 0.190 120.762 120.500 0.119 0.000 2.711 39 R HA 0.673 5.013 4.340 -0.001 0.000 0.284 39 R C 0.794 177.136 176.300 0.070 0.000 0.968 39 R CA -0.059 56.091 56.100 0.083 0.000 0.924 39 R CB 1.330 31.671 30.300 0.068 0.000 1.162 39 R HN 0.317 nan 8.270 nan 0.000 0.465 40 T N -1.413 113.172 114.554 0.052 0.000 2.824 40 T HA 0.335 4.685 4.350 -0.001 0.000 0.277 40 T C 1.378 176.097 174.700 0.031 0.000 0.975 40 T CA -0.271 61.855 62.100 0.044 0.000 0.966 40 T CB 1.478 70.368 68.868 0.036 0.000 1.054 40 T HN 0.587 nan 8.240 nan 0.000 0.533 41 A N 0.429 123.265 122.820 0.027 0.000 1.908 41 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 41 A C 2.179 179.760 177.584 -0.004 0.000 1.181 41 A CA 1.744 53.789 52.037 0.013 0.000 0.627 41 A CB -1.146 17.862 19.000 0.012 0.000 0.818 41 A HN 0.828 nan 8.150 nan 0.000 0.445 42 L N -0.325 120.897 121.223 -0.001 0.000 2.083 42 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 42 L C 2.468 179.331 176.870 -0.011 0.000 1.083 42 L CA 2.212 57.045 54.840 -0.011 0.000 0.752 42 L CB -0.546 41.510 42.059 -0.004 0.000 0.899 42 L HN 0.503 nan 8.230 nan 0.000 0.433 43 Q N -1.170 118.632 119.800 0.004 0.000 2.119 43 Q HA -0.115 4.225 4.340 -0.001 0.000 0.201 43 Q C 2.029 178.024 176.000 -0.007 0.000 0.972 43 Q CA 1.840 57.650 55.803 0.011 0.000 0.847 43 Q CB -0.098 28.660 28.738 0.033 0.000 0.903 43 Q HN 0.639 nan 8.270 nan 0.000 0.433 44 V N -2.297 117.607 119.914 -0.017 0.000 3.506 44 V HA 0.118 4.237 4.120 -0.001 0.000 0.263 44 V C 1.024 177.084 176.094 -0.057 0.000 1.203 44 V CA -0.139 62.137 62.300 -0.039 0.000 1.133 44 V CB -0.586 31.213 31.823 -0.041 0.000 0.802 44 V HN 0.260 nan 8.190 nan 0.000 0.459 45 M N 2.277 121.843 119.600 -0.056 0.000 2.226 45 M HA 0.030 4.510 4.480 -0.001 0.000 0.352 45 M C 0.323 176.554 176.300 -0.114 0.000 1.226 45 M CA 0.564 55.817 55.300 -0.077 0.000 0.943 45 M CB 0.217 32.772 32.600 -0.075 0.000 1.805 45 M HN 0.406 nan 8.290 nan 0.000 0.465 46 K N 5.812 126.137 120.400 -0.125 0.000 2.349 46 K HA 0.268 4.588 4.320 -0.001 0.000 0.289 46 K C -0.902 175.540 176.600 -0.264 0.000 1.064 46 K CA -0.384 55.803 56.287 -0.167 0.000 0.947 46 K CB 0.306 32.728 32.500 -0.129 0.000 1.007 46 K HN 0.754 nan 8.250 nan 0.000 0.478 47 L N 2.972 123.947 121.223 -0.413 0.000 2.483 47 L HA 0.074 4.413 4.340 -0.001 0.000 0.275 47 L C 1.366 177.724 176.870 -0.854 0.000 1.220 47 L CA 1.044 55.441 54.840 -0.738 0.000 0.833 47 L CB 0.472 41.827 42.059 -1.174 0.000 1.102 47 L HN 1.112 nan 8.230 nan 0.000 0.490 48 G N 1.126 109.496 108.800 -0.717 0.000 2.148 48 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.203 48 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.203 48 G C 0.071 174.892 174.900 -0.133 0.000 0.993 48 G CA -0.461 44.474 45.100 -0.276 0.000 0.661 48 G HN 0.633 nan 8.290 nan 0.000 0.518 49 N N 0.802 119.406 118.700 -0.160 0.000 2.791 49 N HA 0.257 4.997 4.740 -0.001 0.000 0.265 49 N C -1.720 173.738 175.510 -0.086 0.000 1.580 49 N CA -0.719 52.271 53.050 -0.100 0.000 0.809 49 N CB 2.014 40.440 38.487 -0.102 0.000 1.178 49 N HN 0.187 nan 8.380 nan 0.000 0.499 50 P HA -0.145 nan 4.420 nan 0.000 0.219 50 P C 1.100 178.370 177.300 -0.049 0.000 1.146 50 P CA 1.161 64.228 63.100 -0.056 0.000 0.808 50 P CB 0.767 32.441 31.700 -0.045 0.000 0.779 51 E N 0.480 120.653 120.200 -0.046 0.000 2.107 51 E HA -0.090 4.260 4.350 -0.001 0.000 0.191 51 E C 2.114 178.689 176.600 -0.042 0.000 0.982 51 E CA 0.791 57.167 56.400 -0.040 0.000 0.809 51 E CB -1.077 28.601 29.700 -0.036 0.000 0.756 51 E HN 0.202 nan 8.360 nan 0.000 0.459 52 I N 0.238 120.779 120.570 -0.049 0.000 2.226 52 I HA -0.272 3.898 4.170 -0.001 0.000 0.245 52 I C 2.301 178.391 176.117 -0.046 0.000 1.100 52 I CA 1.072 62.342 61.300 -0.049 0.000 1.374 52 I CB -0.418 37.548 38.000 -0.057 0.000 1.057 52 I HN 0.177 nan 8.210 nan 0.000 0.413 53 A N 0.651 123.441 122.820 -0.050 0.000 1.902 53 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 53 A C 2.435 179.998 177.584 -0.034 0.000 1.181 53 A CA 1.645 53.656 52.037 -0.043 0.000 0.623 53 A CB -0.624 18.347 19.000 -0.048 0.000 0.818 53 A HN 0.315 nan 8.150 nan 0.000 0.443 54 R N -0.925 119.555 120.500 -0.034 0.000 2.073 54 R HA -0.140 4.199 4.340 -0.001 0.000 0.234 54 R C 2.345 178.629 176.300 -0.027 0.000 1.134 54 R CA 1.379 57.462 56.100 -0.029 0.000 0.952 54 R CB -0.168 30.115 30.300 -0.029 0.000 0.850 54 R HN 0.306 nan 8.270 nan 0.000 0.433 55 R N 0.545 121.027 120.500 -0.031 0.000 2.096 55 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 55 R C 2.306 178.588 176.300 -0.030 0.000 1.127 55 R CA 1.089 57.170 56.100 -0.032 0.000 0.968 55 R CB -0.810 29.468 30.300 -0.037 0.000 0.861 55 R HN 0.338 nan 8.270 nan 0.000 0.440 56 L N 0.301 121.507 121.223 -0.029 0.000 2.056 56 L HA -0.122 4.218 4.340 -0.001 0.000 0.207 56 L C 2.407 179.266 176.870 -0.017 0.000 1.078 56 L CA 1.000 55.826 54.840 -0.023 0.000 0.749 56 L CB -0.428 41.618 42.059 -0.021 0.000 0.901 56 L HN 0.086 nan 8.230 nan 0.000 0.433 57 L N -1.109 120.104 121.223 -0.017 0.000 2.093 57 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 57 L C 2.436 179.299 176.870 -0.012 0.000 1.085 57 L CA 0.482 55.315 54.840 -0.012 0.000 0.755 57 L CB -0.408 41.644 42.059 -0.012 0.000 0.904 57 L HN 0.222 nan 8.230 nan 0.000 0.435 58 L N -0.208 121.005 121.223 -0.016 0.000 2.127 58 L HA -0.162 4.178 4.340 -0.001 0.000 0.211 58 L C 2.427 179.288 176.870 -0.015 0.000 1.089 58 L CA 1.613 56.444 54.840 -0.015 0.000 0.757 58 L CB -1.077 40.970 42.059 -0.019 0.000 0.899 58 L HN 0.238 nan 8.230 nan 0.000 0.434 59 R N -0.379 120.110 120.500 -0.018 0.000 2.313 59 R HA 0.151 4.490 4.340 -0.001 0.000 0.199 59 R C 0.998 177.292 176.300 -0.010 0.000 0.958 59 R CA 0.702 56.791 56.100 -0.018 0.000 1.047 59 R CB -0.335 29.951 30.300 -0.025 0.000 0.955 59 R HN 0.456 nan 8.270 nan 0.000 0.481 60 G N -0.237 108.559 108.800 -0.007 0.000 2.131 60 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.201 60 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.201 60 G C 0.152 175.053 174.900 0.002 0.000 1.000 60 G CA 0.007 45.106 45.100 -0.001 0.000 0.680 60 G HN 0.487 nan 8.290 nan 0.000 0.514 61 A N 0.066 122.886 122.820 -0.000 0.000 2.488 61 A HA 0.525 4.845 4.320 -0.001 0.000 0.249 61 A C 0.575 178.162 177.584 0.005 0.000 1.083 61 A CA 0.560 52.599 52.037 0.003 0.000 0.768 61 A CB 0.105 19.105 19.000 -0.000 0.000 1.017 61 A HN 0.780 nan 8.150 nan 0.000 0.496 62 N N 3.790 122.496 118.700 0.010 0.000 2.405 62 N HA 0.181 4.921 4.740 -0.001 0.000 0.260 62 N C -1.416 174.100 175.510 0.011 0.000 1.152 62 N CA -1.602 51.455 53.050 0.011 0.000 0.948 62 N CB 0.977 39.473 38.487 0.015 0.000 1.111 62 N HN 0.427 nan 8.380 nan 0.000 0.485 63 P HA 0.003 nan 4.420 nan 0.000 0.231 63 P C -0.259 177.045 177.300 0.006 0.000 1.168 63 P CA 0.765 63.868 63.100 0.004 0.000 0.779 63 P CB 0.399 32.099 31.700 -0.000 0.000 0.844 64 D N -0.049 120.356 120.400 0.008 0.000 2.340 64 D HA 0.099 4.738 4.640 -0.001 0.000 0.220 64 D C 0.916 177.232 176.300 0.028 0.000 1.039 64 D CA 0.086 54.092 54.000 0.010 0.000 0.866 64 D CB -0.194 40.610 40.800 0.006 0.000 0.913 64 D HN 0.255 nan 8.370 nan 0.000 0.523 65 L N 0.907 122.151 121.223 0.034 0.000 2.485 65 L HA 0.073 4.413 4.340 -0.001 0.000 0.275 65 L C 0.822 177.733 176.870 0.069 0.000 1.207 65 L CA 0.486 55.353 54.840 0.045 0.000 0.855 65 L CB 0.490 42.574 42.059 0.042 0.000 1.114 65 L HN -0.341 nan 8.230 nan 0.000 0.485 66 K N 1.496 121.939 120.400 0.072 0.000 2.207 66 K HA 0.297 4.617 4.320 -0.001 0.000 0.255 66 K C -0.753 175.898 176.600 0.084 0.000 0.941 66 K CA -0.919 55.425 56.287 0.095 0.000 0.825 66 K CB 1.640 34.184 32.500 0.073 0.000 1.119 66 K HN 0.546 nan 8.250 nan 0.000 0.430 67 D N 0.506 120.973 120.400 0.112 0.000 2.469 67 D HA 0.020 4.659 4.640 -0.001 0.000 0.278 67 D C 1.042 177.384 176.300 0.071 0.000 1.231 67 D CA -0.444 53.616 54.000 0.101 0.000 1.075 67 D CB 0.373 41.253 40.800 0.134 0.000 1.121 67 D HN 0.468 nan 8.370 nan 0.000 0.571 68 R N -1.230 119.315 120.500 0.074 0.000 2.174 68 R HA -0.163 4.177 4.340 -0.001 0.000 0.253 68 R C 0.601 176.909 176.300 0.013 0.000 1.165 68 R CA 1.862 57.992 56.100 0.050 0.000 0.984 68 R CB -0.577 29.762 30.300 0.066 0.000 0.873 68 R HN 0.591 nan 8.270 nan 0.000 0.456 69 T N -1.008 113.553 114.554 0.012 0.000 3.223 69 T HA 0.254 4.603 4.350 -0.001 0.000 0.259 69 T C 0.693 175.152 174.700 -0.401 0.000 1.015 69 T CA 0.307 62.316 62.100 -0.151 0.000 0.908 69 T CB 0.938 69.759 68.868 -0.078 0.000 1.054 69 T HN 0.504 nan 8.240 nan 0.000 0.567 70 G N 1.718 110.405 108.800 -0.188 0.000 2.203 70 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.263 70 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.263 70 G C -0.177 174.622 174.900 -0.168 0.000 1.012 70 G CA -0.308 44.686 45.100 -0.177 0.000 0.749 70 G HN 0.504 nan 8.290 nan 0.000 0.512 71 F N 0.913 120.893 119.950 0.050 0.000 2.420 71 F HA 0.733 5.259 4.527 -0.001 0.000 0.342 71 F C 0.688 176.623 175.800 0.224 0.000 1.113 71 F CA -0.646 57.430 58.000 0.127 0.000 1.059 71 F CB 1.687 40.710 39.000 0.039 0.000 1.128 71 F HN 0.311 nan 8.300 nan 0.000 0.475 72 A N 2.636 125.817 122.820 0.602 0.000 2.269 72 A HA 0.565 4.884 4.320 -0.001 0.000 0.319 72 A C 0.933 178.620 177.584 0.172 0.000 1.110 72 A CA -0.589 51.589 52.037 0.234 0.000 0.847 72 A CB 0.636 19.668 19.000 0.054 0.000 1.161 72 A HN 0.639 nan 8.150 nan 0.000 0.497 73 V N 1.205 121.167 119.914 0.079 0.000 2.392 73 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 73 V C 2.214 178.328 176.094 0.033 0.000 1.059 73 V CA 2.360 64.686 62.300 0.044 0.000 1.051 73 V CB -1.015 30.814 31.823 0.011 0.000 0.658 73 V HN 0.829 nan 8.190 nan 0.000 0.455 74 I N -0.781 119.787 120.570 -0.005 0.000 2.361 74 I HA -0.289 3.881 4.170 -0.001 0.000 0.251 74 I C 2.381 178.511 176.117 0.021 0.000 1.133 74 I CA 1.614 62.903 61.300 -0.018 0.000 1.413 74 I CB -0.138 37.822 38.000 -0.068 0.000 1.073 74 I HN 0.412 nan 8.210 nan 0.000 0.424 75 H N 0.288 119.405 119.070 0.079 0.000 2.293 75 H HA -0.187 4.369 4.556 -0.001 0.000 0.300 75 H C 1.830 177.155 175.328 -0.005 0.000 1.082 75 H CA 1.709 57.805 56.048 0.080 0.000 1.308 75 H CB 0.040 29.916 29.762 0.191 0.000 1.375 75 H HN 0.330 nan 8.280 nan 0.000 0.495 76 D N 0.363 120.820 120.400 0.096 0.000 2.123 76 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 76 D C 2.283 178.626 176.300 0.072 0.000 0.992 76 D CA 1.207 55.208 54.000 0.002 0.000 0.833 76 D CB -0.501 40.286 40.800 -0.021 0.000 0.954 76 D HN 0.426 nan 8.370 nan 0.000 0.455 77 A N 1.150 124.022 122.820 0.087 0.000 1.883 77 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 77 A C 2.352 180.015 177.584 0.132 0.000 1.186 77 A CA 2.570 54.692 52.037 0.142 0.000 0.624 77 A CB -0.859 18.195 19.000 0.090 0.000 0.822 77 A HN 0.250 nan 8.150 nan 0.000 0.444 78 A N -0.355 122.532 122.820 0.112 0.000 1.902 78 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 78 A C 2.263 179.940 177.584 0.155 0.000 1.181 78 A CA 1.906 54.017 52.037 0.123 0.000 0.623 78 A CB -0.511 18.577 19.000 0.146 0.000 0.818 78 A HN 0.581 nan 8.150 nan 0.000 0.443 79 R N -0.443 120.134 120.500 0.129 0.000 2.096 79 R HA -0.036 4.303 4.340 -0.001 0.000 0.235 79 R C 1.865 178.291 176.300 0.210 0.000 1.127 79 R CA 1.411 57.583 56.100 0.121 0.000 0.968 79 R CB -0.297 30.001 30.300 -0.003 0.000 0.861 79 R HN 0.416 nan 8.270 nan 0.000 0.440 80 A N -0.523 122.368 122.820 0.118 0.000 2.275 80 A HA 0.269 4.588 4.320 -0.001 0.000 0.212 80 A C 1.127 178.358 177.584 -0.587 0.000 1.201 80 A CA 0.504 52.555 52.037 0.023 0.000 0.843 80 A CB 0.088 19.249 19.000 0.267 0.000 0.873 80 A HN 0.544 nan 8.150 nan 0.000 0.492 81 G N -1.296 107.039 108.800 -0.775 0.000 2.212 81 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.255 81 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.255 81 G C -0.215 174.229 174.900 -0.759 0.000 1.062 81 G CA 0.053 44.468 45.100 -1.143 0.000 0.815 81 G HN 0.346 nan 8.290 nan 0.000 0.497 82 F N 0.171 119.990 119.950 -0.219 0.000 2.395 82 F HA 0.463 4.991 4.527 0.001 0.000 0.347 82 F C 1.577 177.300 175.800 -0.129 0.000 1.157 82 F CA -0.892 57.018 58.000 -0.149 0.000 1.272 82 F CB 0.889 39.821 39.000 -0.113 0.000 1.607 82 F HN 0.130 nan 8.300 nan 0.000 0.571 83 L N 1.180 122.371 121.223 -0.053 0.000 2.013 83 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 83 L C 1.782 178.573 176.870 -0.132 0.000 1.073 83 L CA 2.060 56.834 54.840 -0.110 0.000 0.753 83 L CB -0.464 41.506 42.059 -0.150 0.000 0.890 83 L HN 0.325 nan 8.230 nan 0.000 0.432 84 D N -1.218 119.138 120.400 -0.073 0.000 2.092 84 D HA -0.178 4.462 4.640 -0.001 0.000 0.193 84 D C 2.113 178.375 176.300 -0.064 0.000 0.994 84 D CA 2.018 55.971 54.000 -0.080 0.000 0.828 84 D CB -0.495 40.284 40.800 -0.036 0.000 0.963 84 D HN 0.354 nan 8.370 nan 0.000 0.450 85 T N 0.939 115.482 114.554 -0.018 0.000 2.788 85 T HA -0.094 4.256 4.350 -0.001 0.000 0.268 85 T C 2.038 176.724 174.700 -0.024 0.000 1.044 85 T CA 0.456 62.539 62.100 -0.029 0.000 1.139 85 T CB -0.320 68.523 68.868 -0.041 0.000 0.867 85 T HN 0.106 nan 8.240 nan 0.000 0.454 86 L N 0.748 121.962 121.223 -0.014 0.000 2.017 86 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 86 L C 2.631 179.492 176.870 -0.015 0.000 1.073 86 L CA 1.640 56.481 54.840 0.002 0.000 0.745 86 L CB -0.364 41.708 42.059 0.021 0.000 0.894 86 L HN 0.255 nan 8.230 nan 0.000 0.432 87 Q N -0.890 118.836 119.800 -0.124 0.000 2.050 87 Q HA -0.222 4.118 4.340 -0.001 0.000 0.202 87 Q C 2.174 178.151 176.000 -0.039 0.000 0.980 87 Q CA 2.270 57.988 55.803 -0.142 0.000 0.840 87 Q CB -0.437 28.093 28.738 -0.347 0.000 0.898 87 Q HN 0.732 nan 8.270 nan 0.000 0.424 88 T N -0.475 114.049 114.554 -0.050 0.000 2.881 88 T HA -0.116 4.234 4.350 -0.001 0.000 0.270 88 T C 1.799 176.494 174.700 -0.007 0.000 1.068 88 T CA 0.543 62.627 62.100 -0.027 0.000 1.131 88 T CB -0.076 68.771 68.868 -0.034 0.000 0.871 88 T HN 0.011 nan 8.240 nan 0.000 0.479 89 L N 0.864 122.085 121.223 -0.003 0.000 2.017 89 L HA 0.193 4.532 4.340 -0.001 0.000 0.208 89 L C 2.612 179.495 176.870 0.022 0.000 1.073 89 L CA 1.451 56.295 54.840 0.006 0.000 0.745 89 L CB -1.123 40.941 42.059 0.007 0.000 0.894 89 L HN 0.370 nan 8.230 nan 0.000 0.432 90 L N -0.469 120.783 121.223 0.049 0.000 2.093 90 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 90 L C 2.260 179.166 176.870 0.059 0.000 1.085 90 L CA 1.169 56.053 54.840 0.072 0.000 0.755 90 L CB -0.616 41.532 42.059 0.149 0.000 0.904 90 L HN 0.437 nan 8.230 nan 0.000 0.435 91 E N -0.587 119.644 120.200 0.051 0.000 2.515 91 E HA -0.138 4.212 4.350 -0.001 0.000 0.201 91 E C 0.532 177.144 176.600 0.021 0.000 1.071 91 E CA 0.572 56.994 56.400 0.037 0.000 0.880 91 E CB -0.188 29.527 29.700 0.025 0.000 0.828 91 E HN 0.490 nan 8.360 nan 0.000 0.540 92 N N 1.038 119.748 118.700 0.017 0.000 2.416 92 N HA 0.012 4.752 4.740 -0.001 0.000 0.267 92 N C -0.562 174.953 175.510 0.010 0.000 1.294 92 N CA -0.012 53.043 53.050 0.009 0.000 0.891 92 N CB 1.013 39.501 38.487 0.003 0.000 1.238 92 N HN 0.043 nan 8.380 nan 0.000 0.508 93 Q N -1.477 118.332 119.800 0.015 0.000 2.489 93 Q HA -0.171 4.169 4.340 -0.001 0.000 0.259 93 Q C 0.006 176.012 176.000 0.009 0.000 0.934 93 Q CA 0.597 56.407 55.803 0.012 0.000 1.131 93 Q CB -2.511 26.232 28.738 0.009 0.000 1.472 93 Q HN 0.509 nan 8.270 nan 0.000 0.560 94 A N 0.962 123.788 122.820 0.010 0.000 2.445 94 A HA 0.296 4.616 4.320 -0.001 0.000 0.242 94 A C 0.269 177.851 177.584 -0.003 0.000 1.075 94 A CA 0.214 52.252 52.037 0.001 0.000 0.777 94 A CB 0.369 19.369 19.000 -0.000 0.000 1.013 94 A HN 0.154 nan 8.150 nan 0.000 0.493 95 D N 1.733 122.123 120.400 -0.016 0.000 2.339 95 D HA 0.231 4.870 4.640 -0.001 0.000 0.256 95 D C 1.286 177.564 176.300 -0.037 0.000 1.214 95 D CA 0.132 54.119 54.000 -0.022 0.000 0.877 95 D CB 0.829 41.615 40.800 -0.025 0.000 1.111 95 D HN 0.254 nan 8.370 nan 0.000 0.478 96 V N 2.377 122.279 119.914 -0.021 0.000 2.515 96 V HA -0.074 4.046 4.120 -0.001 0.000 0.250 96 V C 1.209 177.283 176.094 -0.033 0.000 1.058 96 V CA 0.960 63.250 62.300 -0.017 0.000 1.064 96 V CB -0.532 31.291 31.823 -0.000 0.000 0.675 96 V HN 0.486 nan 8.190 nan 0.000 0.461 97 N N 0.567 119.241 118.700 -0.043 0.000 2.327 97 N HA 0.346 5.085 4.740 -0.001 0.000 0.231 97 N C 0.141 175.607 175.510 -0.074 0.000 1.130 97 N CA -0.024 52.986 53.050 -0.066 0.000 0.845 97 N CB 0.638 39.076 38.487 -0.082 0.000 1.073 97 N HN 0.556 nan 8.380 nan 0.000 0.496 98 I N 1.129 121.659 120.570 -0.067 0.000 2.588 98 I HA -0.022 4.147 4.170 -0.001 0.000 0.283 98 I C 0.033 176.199 176.117 0.082 0.000 1.119 98 I CA -0.003 61.275 61.300 -0.037 0.000 1.419 98 I CB 0.690 38.626 38.000 -0.107 0.000 1.394 98 I HN 0.025 nan 8.210 nan 0.000 0.562 99 E N 5.311 125.591 120.200 0.133 0.000 2.212 99 E HA 0.228 4.578 4.350 -0.001 0.000 0.270 99 E C -1.038 175.644 176.600 0.136 0.000 0.956 99 E CA -0.842 55.652 56.400 0.157 0.000 0.825 99 E CB 1.190 30.911 29.700 0.036 0.000 1.167 99 E HN 0.614 nan 8.360 nan 0.000 0.400 100 D N 0.847 121.166 120.400 -0.134 0.000 2.469 100 D HA 0.038 4.677 4.640 -0.001 0.000 0.278 100 D C 0.521 176.636 176.300 -0.308 0.000 1.231 100 D CA -0.440 53.319 54.000 -0.401 0.000 1.075 100 D CB 0.269 40.652 40.800 -0.694 0.000 1.121 100 D HN 0.160 nan 8.370 nan 0.000 0.571 101 N N -0.629 117.838 118.700 -0.387 0.000 2.453 101 N HA -0.094 4.646 4.740 -0.001 0.000 0.183 101 N C 0.487 175.886 175.510 -0.185 0.000 1.041 101 N CA 0.584 53.507 53.050 -0.212 0.000 0.900 101 N CB -0.025 38.339 38.487 -0.206 0.000 0.961 101 N HN 0.549 nan 8.380 nan 0.000 0.443 102 E N -0.736 119.262 120.200 -0.336 0.000 2.465 102 E HA 0.212 4.561 4.350 -0.001 0.000 0.195 102 E C 0.548 176.602 176.600 -0.911 0.000 1.028 102 E CA -0.091 56.043 56.400 -0.444 0.000 0.899 102 E CB 0.369 29.941 29.700 -0.214 0.000 1.032 102 E HN 0.273 nan 8.360 nan 0.000 0.468 103 G N 2.057 110.339 108.800 -0.863 0.000 2.143 103 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.249 103 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.249 103 G C -0.039 174.707 174.900 -0.257 0.000 0.981 103 G CA -0.244 44.526 45.100 -0.551 0.000 0.665 103 G HN 0.195 nan 8.290 nan 0.000 0.528 104 N N 0.292 118.800 118.700 -0.320 0.000 2.514 104 N HA 0.536 5.275 4.740 -0.001 0.000 0.277 104 N C 0.739 176.229 175.510 -0.032 0.000 1.126 104 N CA -0.016 52.810 53.050 -0.372 0.000 0.978 104 N CB 1.306 39.670 38.487 -0.206 0.000 1.106 104 N HN 0.331 nan 8.380 nan 0.000 0.461 105 L N 2.305 123.612 121.223 0.139 0.000 2.416 105 L HA 0.340 4.680 4.340 -0.001 0.000 0.263 105 L C -1.200 175.893 176.870 0.373 0.000 1.065 105 L CA -1.875 53.148 54.840 0.306 0.000 0.798 105 L CB 0.615 42.851 42.059 0.295 0.000 1.267 105 L HN 0.234 nan 8.230 nan 0.000 0.467 106 P HA -0.166 nan 4.420 nan 0.000 0.216 106 P C 1.561 178.988 177.300 0.212 0.000 1.150 106 P CA 0.767 64.020 63.100 0.254 0.000 0.837 106 P CB 0.210 31.972 31.700 0.104 0.000 0.786 107 L N -0.926 120.407 121.223 0.183 0.000 2.042 107 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 107 L C 2.090 179.024 176.870 0.106 0.000 1.076 107 L CA 2.118 57.029 54.840 0.117 0.000 0.749 107 L CB -1.422 40.674 42.059 0.061 0.000 0.893 107 L HN 0.024 nan 8.230 nan 0.000 0.432 108 H N -0.750 118.378 119.070 0.096 0.000 2.319 108 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 108 H C 2.164 177.515 175.328 0.037 0.000 1.092 108 H CA 2.364 58.455 56.048 0.072 0.000 1.302 108 H CB -0.332 29.483 29.762 0.087 0.000 1.373 108 H HN 0.312 nan 8.280 nan 0.000 0.497 109 L N -0.475 120.868 121.223 0.199 0.000 2.056 109 L HA -0.132 4.207 4.340 -0.001 0.000 0.207 109 L C 2.738 179.639 176.870 0.052 0.000 1.078 109 L CA 0.895 55.791 54.840 0.093 0.000 0.749 109 L CB -0.627 41.502 42.059 0.116 0.000 0.901 109 L HN 0.333 nan 8.230 nan 0.000 0.433 110 A N 0.384 123.265 122.820 0.102 0.000 1.877 110 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 110 A C 2.585 180.172 177.584 0.006 0.000 1.186 110 A CA 1.754 53.860 52.037 0.114 0.000 0.620 110 A CB -0.721 18.363 19.000 0.140 0.000 0.822 110 A HN 0.380 nan 8.150 nan 0.000 0.443 111 A N -0.030 122.791 122.820 0.003 0.000 1.883 111 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 111 A C 2.157 179.698 177.584 -0.071 0.000 1.186 111 A CA 2.158 54.178 52.037 -0.030 0.000 0.624 111 A CB -0.542 18.439 19.000 -0.032 0.000 0.822 111 A HN 0.582 nan 8.150 nan 0.000 0.444 112 K N -0.597 119.744 120.400 -0.099 0.000 2.103 112 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 112 K C 1.127 177.535 176.600 -0.319 0.000 1.048 112 K CA 1.648 57.793 56.287 -0.237 0.000 0.930 112 K CB -0.079 32.218 32.500 -0.339 0.000 0.716 112 K HN 0.349 nan 8.250 nan 0.000 0.444 113 E N -0.525 119.487 120.200 -0.312 0.000 2.489 113 E HA 0.042 4.392 4.350 -0.001 0.000 0.193 113 E C 0.654 176.930 176.600 -0.539 0.000 1.057 113 E CA 0.697 56.838 56.400 -0.431 0.000 0.866 113 E CB 0.600 30.000 29.700 -0.500 0.000 0.916 113 E HN 0.585 nan 8.360 nan 0.000 0.500 114 G N 1.952 110.549 108.800 -0.339 0.000 2.198 114 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.257 114 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.257 114 G C -0.243 174.536 174.900 -0.202 0.000 1.042 114 G CA 0.203 45.170 45.100 -0.222 0.000 0.791 114 G HN 0.483 nan 8.290 nan 0.000 0.502 115 H N -0.423 118.629 119.070 -0.030 0.000 2.820 115 H HA 0.371 4.926 4.556 -0.001 0.000 0.248 115 H C 1.718 177.039 175.328 -0.011 0.000 1.714 115 H CA -0.660 55.367 56.048 -0.035 0.000 1.334 115 H CB 0.782 30.514 29.762 -0.050 0.000 1.693 115 H HN 0.201 nan 8.280 nan 0.000 0.548 116 L N 1.869 123.145 121.223 0.088 0.000 2.051 116 L HA -0.262 4.077 4.340 -0.001 0.000 0.214 116 L C 2.083 178.997 176.870 0.073 0.000 1.076 116 L CA 1.835 56.711 54.840 0.060 0.000 0.758 116 L CB -0.167 41.915 42.059 0.038 0.000 0.890 116 L HN 0.498 nan 8.230 nan 0.000 0.433 117 R N -1.700 118.843 120.500 0.072 0.000 2.115 117 R HA -0.068 4.271 4.340 -0.001 0.000 0.230 117 R C 2.104 178.474 176.300 0.115 0.000 1.111 117 R CA 1.273 57.418 56.100 0.076 0.000 0.976 117 R CB -0.418 29.903 30.300 0.034 0.000 0.870 117 R HN 0.311 nan 8.270 nan 0.000 0.445 118 V N 0.505 120.483 119.914 0.106 0.000 2.307 118 V HA -0.191 3.928 4.120 -0.001 0.000 0.245 118 V C 2.360 178.565 176.094 0.186 0.000 1.045 118 V CA 1.450 63.836 62.300 0.142 0.000 1.024 118 V CB -0.240 31.648 31.823 0.108 0.000 0.651 118 V HN 0.085 nan 8.190 nan 0.000 0.449 119 V N 0.109 120.101 119.914 0.131 0.000 2.287 119 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 119 V C 2.464 178.605 176.094 0.080 0.000 1.053 119 V CA 2.462 64.816 62.300 0.090 0.000 1.027 119 V CB -0.622 31.232 31.823 0.052 0.000 0.646 119 V HN 0.695 nan 8.190 nan 0.000 0.447 120 E N -0.338 119.919 120.200 0.094 0.000 2.085 120 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 120 E C 2.110 178.775 176.600 0.109 0.000 0.994 120 E CA 1.839 58.286 56.400 0.078 0.000 0.801 120 E CB -0.243 29.513 29.700 0.094 0.000 0.743 120 E HN 0.571 nan 8.360 nan 0.000 0.453 121 F N 1.166 121.162 119.950 0.075 0.000 2.134 121 F HA -0.137 4.389 4.527 -0.001 0.000 0.299 121 F C 1.849 177.708 175.800 0.099 0.000 1.097 121 F CA 1.297 59.388 58.000 0.152 0.000 1.264 121 F CB -0.212 38.859 39.000 0.118 0.000 1.001 121 F HN 0.002 nan 8.300 nan 0.000 0.479 122 L N -0.582 120.634 121.223 -0.012 0.000 1.994 122 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 122 L C 2.421 179.186 176.870 -0.175 0.000 1.071 122 L CA 1.282 56.052 54.840 -0.117 0.000 0.745 122 L CB -0.988 41.098 42.059 0.045 0.000 0.892 122 L HN 0.004 nan 8.230 nan 0.000 0.431 123 V N -0.194 119.651 119.914 -0.115 0.000 2.343 123 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 123 V C 2.360 178.331 176.094 -0.205 0.000 1.051 123 V CA 1.798 64.025 62.300 -0.123 0.000 1.036 123 V CB -0.470 31.305 31.823 -0.080 0.000 0.654 123 V HN 0.416 nan 8.190 nan 0.000 0.451 124 K N -1.174 119.040 120.400 -0.309 0.000 2.262 124 K HA 0.062 4.381 4.320 -0.001 0.000 0.200 124 K C 1.149 177.283 176.600 -0.777 0.000 1.049 124 K CA 0.792 56.757 56.287 -0.537 0.000 0.979 124 K CB 0.102 32.210 32.500 -0.653 0.000 0.773 124 K HN 0.614 nan 8.250 nan 0.000 0.474 125 H N -0.509 118.336 119.070 -0.376 0.000 2.767 125 H HA 0.104 4.659 4.556 -0.001 0.000 0.260 125 H C -0.276 174.772 175.328 -0.466 0.000 1.172 125 H CA -0.302 55.493 56.048 -0.422 0.000 1.048 125 H CB 0.912 30.392 29.762 -0.469 0.000 1.697 125 H HN 0.052 nan 8.280 nan 0.000 0.606 126 T N -3.299 111.065 114.554 -0.317 0.000 2.838 126 T HA 0.620 4.970 4.350 -0.001 0.000 0.292 126 T C 0.801 175.431 174.700 -0.117 0.000 1.113 126 T CA -0.489 61.489 62.100 -0.203 0.000 1.008 126 T CB 1.706 70.449 68.868 -0.208 0.000 1.259 126 T HN 0.015 nan 8.240 nan 0.000 0.520 127 A N 0.756 123.536 122.820 -0.068 0.000 2.302 127 A HA 0.471 4.791 4.320 -0.001 0.000 0.219 127 A C 1.054 178.616 177.584 -0.037 0.000 1.243 127 A CA -0.412 51.597 52.037 -0.045 0.000 0.856 127 A CB -0.992 17.992 19.000 -0.027 0.000 0.893 127 A HN 0.792 nan 8.150 nan 0.000 0.491 128 S N 2.312 117.986 115.700 -0.043 0.000 2.702 128 S HA -0.029 4.441 4.470 -0.001 0.000 0.314 128 S C 0.155 174.750 174.600 -0.008 0.000 1.244 128 S CA 0.038 58.226 58.200 -0.020 0.000 1.058 128 S CB -0.061 63.127 63.200 -0.018 0.000 0.783 128 S HN 0.560 nan 8.310 nan 0.000 0.503 129 N N 3.519 122.228 118.700 0.015 0.000 2.508 129 N HA 0.071 4.810 4.740 -0.001 0.000 0.253 129 N C 1.087 176.642 175.510 0.074 0.000 1.145 129 N CA -0.125 52.952 53.050 0.045 0.000 0.973 129 N CB 0.814 39.341 38.487 0.067 0.000 1.305 129 N HN 0.314 nan 8.380 nan 0.000 0.506 130 V N 1.000 120.931 119.914 0.029 0.000 2.546 130 V HA -0.185 3.935 4.120 -0.001 0.000 0.254 130 V C 2.068 178.177 176.094 0.024 0.000 1.076 130 V CA 2.143 64.448 62.300 0.007 0.000 1.087 130 V CB -0.537 31.276 31.823 -0.017 0.000 0.674 130 V HN 0.685 nan 8.190 nan 0.000 0.470 131 G N -1.922 106.913 108.800 0.057 0.000 3.042 131 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.212 131 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.212 131 G C 0.374 175.340 174.900 0.111 0.000 1.166 131 G CA -0.270 44.867 45.100 0.061 0.000 0.767 131 G HN 0.618 nan 8.290 nan 0.000 0.546 132 H N 1.247 120.366 119.070 0.082 0.000 3.046 132 H HA 0.347 4.903 4.556 -0.001 0.000 0.303 132 H C 0.508 175.967 175.328 0.218 0.000 1.002 132 H CA -0.041 56.093 56.048 0.144 0.000 1.460 132 H CB 0.246 30.119 29.762 0.184 0.000 1.493 132 H HN 0.076 nan 8.280 nan 0.000 0.559 133 R N 4.000 124.296 120.500 -0.340 0.000 2.349 133 R HA 0.154 4.493 4.340 -0.001 0.000 0.299 133 R C 0.454 176.492 176.300 -0.436 0.000 1.027 133 R CA -0.886 55.091 56.100 -0.204 0.000 0.958 133 R CB 0.567 30.800 30.300 -0.112 0.000 1.047 133 R HN 0.809 nan 8.270 nan 0.000 0.468 134 N N 0.833 119.412 118.700 -0.200 0.000 2.322 134 N HA -0.038 4.701 4.740 -0.001 0.000 0.270 134 N C 0.559 176.035 175.510 -0.057 0.000 1.286 134 N CA 0.044 52.943 53.050 -0.252 0.000 0.948 134 N CB 0.117 38.428 38.487 -0.292 0.000 1.164 134 N HN 0.555 nan 8.380 nan 0.000 0.551 135 H N -1.431 117.590 119.070 -0.082 0.000 2.457 135 H HA 0.013 4.568 4.556 -0.001 0.000 0.297 135 H C 0.492 175.799 175.328 -0.036 0.000 1.092 135 H CA 0.724 56.742 56.048 -0.050 0.000 1.309 135 H CB 0.307 30.047 29.762 -0.036 0.000 1.382 135 H HN 0.321 nan 8.280 nan 0.000 0.535 136 K N -0.027 120.424 120.400 0.085 0.000 2.417 136 K HA 0.093 4.412 4.320 -0.001 0.000 0.196 136 K C 1.048 177.669 176.600 0.035 0.000 1.023 136 K CA 0.589 56.908 56.287 0.053 0.000 1.122 136 K CB 0.873 33.401 32.500 0.046 0.000 0.850 136 K HN 0.525 nan 8.250 nan 0.000 0.521 137 G N 1.780 110.594 108.800 0.025 0.000 2.143 137 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.249 137 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.249 137 G C -0.439 174.478 174.900 0.028 0.000 0.981 137 G CA -0.095 45.014 45.100 0.014 0.000 0.665 137 G HN 0.268 nan 8.290 nan 0.000 0.528 138 D N 1.270 121.702 120.400 0.053 0.000 2.198 138 D HA 0.536 5.175 4.640 -0.001 0.000 0.245 138 D C 1.150 177.563 176.300 0.187 0.000 1.079 138 D CA 0.653 54.712 54.000 0.097 0.000 0.854 138 D CB 1.506 42.377 40.800 0.118 0.000 1.148 138 D HN 0.395 nan 8.370 nan 0.000 0.456 139 T N -1.792 112.828 114.554 0.110 0.000 2.824 139 T HA 0.468 4.818 4.350 -0.001 0.000 0.277 139 T C 1.408 176.003 174.700 -0.177 0.000 0.975 139 T CA -0.457 61.668 62.100 0.041 0.000 0.966 139 T CB 1.302 70.158 68.868 -0.019 0.000 1.054 139 T HN 0.241 nan 8.240 nan 0.000 0.533 140 A N -0.475 121.977 122.820 -0.614 0.000 1.902 140 A HA -0.054 4.266 4.320 -0.001 0.000 0.217 140 A C 2.649 180.134 177.584 -0.165 0.000 1.181 140 A CA 1.673 53.381 52.037 -0.549 0.000 0.623 140 A CB -1.486 17.219 19.000 -0.492 0.000 0.818 140 A HN 0.991 nan 8.150 nan 0.000 0.443 141 C N -0.353 118.879 119.300 -0.114 0.000 2.429 141 C HA -0.102 4.358 4.460 -0.001 0.000 0.277 141 C C 2.300 177.286 174.990 -0.007 0.000 1.262 141 C CA 1.343 60.335 59.018 -0.044 0.000 1.733 141 C CB -1.344 26.375 27.740 -0.035 0.000 2.010 141 C HN 0.637 nan 8.230 nan 0.000 0.483 142 D N 0.623 121.024 120.400 0.002 0.000 2.104 142 D HA -0.122 4.518 4.640 -0.001 0.000 0.194 142 D C 2.115 178.457 176.300 0.070 0.000 0.994 142 D CA 1.332 55.351 54.000 0.033 0.000 0.830 142 D CB -0.540 40.286 40.800 0.043 0.000 0.959 142 D HN 0.511 nan 8.370 nan 0.000 0.452 143 L N 0.590 121.874 121.223 0.101 0.000 2.083 143 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 143 L C 2.550 179.549 176.870 0.215 0.000 1.083 143 L CA 0.932 55.891 54.840 0.197 0.000 0.752 143 L CB -0.426 41.748 42.059 0.192 0.000 0.899 143 L HN -0.019 nan 8.230 nan 0.000 0.433 144 A N 0.045 122.925 122.820 0.099 0.000 1.898 144 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 144 A C 2.448 180.085 177.584 0.087 0.000 1.181 144 A CA 1.557 53.642 52.037 0.080 0.000 0.620 144 A CB -0.513 18.500 19.000 0.022 0.000 0.819 144 A HN 0.297 nan 8.150 nan 0.000 0.442 145 R N -0.944 119.591 120.500 0.058 0.000 2.073 145 R HA -0.124 4.215 4.340 -0.001 0.000 0.234 145 R C 2.083 178.396 176.300 0.023 0.000 1.134 145 R CA 1.631 57.750 56.100 0.032 0.000 0.952 145 R CB -0.410 29.900 30.300 0.016 0.000 0.850 145 R HN 0.451 nan 8.270 nan 0.000 0.433 146 L N -0.058 121.185 121.223 0.032 0.000 2.083 146 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 146 L C 1.047 177.804 176.870 -0.190 0.000 1.083 146 L CA 1.783 56.581 54.840 -0.070 0.000 0.752 146 L CB -0.346 41.673 42.059 -0.067 0.000 0.899 146 L HN 0.193 nan 8.230 nan 0.000 0.433 147 Y N 0.181 120.476 120.300 -0.008 0.000 2.495 147 Y HA 0.371 4.921 4.550 -0.001 0.000 0.293 147 Y C 1.693 177.581 175.900 -0.020 0.000 1.186 147 Y CA 0.198 58.290 58.100 -0.015 0.000 1.266 147 Y CB -0.387 38.061 38.460 -0.020 0.000 1.101 147 Y HN 0.288 nan 8.280 nan 0.000 0.517 148 G N 0.814 109.646 108.800 0.055 0.000 2.225 148 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.267 148 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.267 148 G C 0.369 175.291 174.900 0.037 0.000 1.024 148 G CA -0.261 44.857 45.100 0.031 0.000 0.784 148 G HN 0.183 nan 8.290 nan 0.000 0.507 149 R N 0.776 121.305 120.500 0.048 0.000 4.138 149 R HA 0.179 4.519 4.340 -0.001 0.000 0.206 149 R C 1.484 177.792 176.300 0.013 0.000 1.667 149 R CA -0.434 55.680 56.100 0.023 0.000 1.481 149 R CB -0.604 29.705 30.300 0.015 0.000 1.388 149 R HN 0.442 nan 8.270 nan 0.000 0.776 150 N N 1.759 120.465 118.700 0.010 0.000 2.049 150 N HA -0.241 4.499 4.740 -0.001 0.000 0.198 150 N C 1.077 176.590 175.510 0.004 0.000 1.030 150 N CA 1.634 54.687 53.050 0.006 0.000 0.870 150 N CB 0.210 38.699 38.487 0.004 0.000 1.045 150 N HN 0.534 nan 8.380 nan 0.000 0.434 151 E N 0.495 120.697 120.200 0.003 0.000 2.110 151 E HA -0.083 4.267 4.350 -0.001 0.000 0.193 151 E C 2.137 178.740 176.600 0.004 0.000 0.988 151 E CA 0.708 57.111 56.400 0.004 0.000 0.804 151 E CB -0.018 29.685 29.700 0.005 0.000 0.745 151 E HN 0.129 nan 8.360 nan 0.000 0.458 152 V N 1.140 121.056 119.914 0.003 0.000 2.358 152 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 152 V C 2.388 178.481 176.094 -0.001 0.000 1.047 152 V CA 1.210 63.511 62.300 0.002 0.000 1.035 152 V CB -0.311 31.510 31.823 -0.004 0.000 0.658 152 V HN 0.114 nan 8.190 nan 0.000 0.452 153 V N 1.091 121.005 119.914 0.001 0.000 2.295 153 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 153 V C 2.746 178.838 176.094 -0.003 0.000 1.049 153 V CA 2.423 64.722 62.300 -0.001 0.000 1.024 153 V CB -0.874 30.950 31.823 0.003 0.000 0.648 153 V HN 0.780 nan 8.190 nan 0.000 0.447 154 S N 0.448 116.147 115.700 -0.001 0.000 2.368 154 S HA -0.228 4.241 4.470 -0.001 0.000 0.225 154 S C 1.977 176.575 174.600 -0.004 0.000 1.030 154 S CA 1.855 60.054 58.200 -0.002 0.000 0.999 154 S CB -0.725 62.474 63.200 -0.000 0.000 0.844 154 S HN 0.452 nan 8.310 nan 0.000 0.459 155 L N 0.903 122.124 121.223 -0.002 0.000 2.046 155 L HA 0.071 4.411 4.340 -0.001 0.000 0.208 155 L C 2.603 179.467 176.870 -0.010 0.000 1.077 155 L CA 1.750 56.588 54.840 -0.003 0.000 0.747 155 L CB -0.498 41.563 42.059 0.003 0.000 0.896 155 L HN 0.305 nan 8.230 nan 0.000 0.432 156 M N -0.796 118.797 119.600 -0.012 0.000 2.099 156 M HA -0.211 4.269 4.480 -0.001 0.000 0.262 156 M C 2.195 178.483 176.300 -0.019 0.000 1.067 156 M CA 2.018 57.306 55.300 -0.019 0.000 1.124 156 M CB -0.498 32.088 32.600 -0.022 0.000 1.353 156 M HN 0.453 nan 8.290 nan 0.000 0.410 157 Q N 0.028 119.820 119.800 -0.014 0.000 2.369 157 Q HA 0.022 4.362 4.340 -0.001 0.000 0.206 157 Q C 1.852 177.844 176.000 -0.013 0.000 0.963 157 Q CA 1.205 57.000 55.803 -0.013 0.000 0.894 157 Q CB -0.462 28.271 28.738 -0.009 0.000 0.965 157 Q HN 0.493 nan 8.270 nan 0.000 0.475 158 A N 2.829 125.641 122.820 -0.013 0.000 2.066 158 A HA -0.088 4.231 4.320 -0.001 0.000 0.218 158 A C 0.913 178.486 177.584 -0.019 0.000 1.157 158 A CA 0.875 52.904 52.037 -0.013 0.000 0.670 158 A CB -0.117 18.877 19.000 -0.010 0.000 0.804 158 A HN 0.613 nan 8.150 nan 0.000 0.453 159 N N -1.338 117.347 118.700 -0.025 0.000 2.651 159 N HA 0.428 5.168 4.740 -0.001 0.000 0.277 159 N C -0.000 175.487 175.510 -0.038 0.000 1.787 159 N CA 0.418 53.447 53.050 -0.035 0.000 0.818 159 N CB 0.536 38.995 38.487 -0.047 0.000 1.316 159 N HN 0.506 nan 8.380 nan 0.000 0.503 160 G N 0.000 108.783 108.800 -0.029 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 160 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925