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 1t2w_1_A DATA FIRST_RESID 62 DATA SEQUENCE KPQIPKDKSK VAGYIEIPDA DIKEPVYPGP ATPEQLNRGV SFAEENESLD DATA SEQUENCE DQNISIAGHT FIDRPNYQFT NLKAAKKGSM VYFKVGNETR KYKMTSIRDV DATA SEQUENCE KPTDVGVLDE QKGKDKQLTL ITADDYNEKT GVWEKRKIFV ATEVK 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 62 K HA 0.000 nan 4.320 nan 0.000 0.191 62 K C 0.000 176.596 176.600 -0.006 0.000 0.988 62 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 62 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 63 P HA -0.056 nan 4.420 nan 0.000 0.260 63 P C -1.224 176.072 177.300 -0.007 0.000 1.172 63 P CA 0.373 63.466 63.100 -0.012 0.000 0.760 63 P CB 0.419 32.108 31.700 -0.019 0.000 0.773 64 Q N 1.976 121.775 119.800 -0.002 0.000 2.365 64 Q HA 0.508 4.847 4.340 -0.000 0.000 0.269 64 Q C -0.344 175.667 176.000 0.018 0.000 1.061 64 Q CA -0.862 54.941 55.803 -0.000 0.000 0.816 64 Q CB 2.159 30.899 28.738 0.003 0.000 1.325 64 Q HN 0.415 nan 8.270 nan 0.000 0.446 65 I N 3.142 123.717 120.570 0.009 0.000 2.395 65 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 65 I C -1.991 174.162 176.117 0.061 0.000 1.023 65 I CA -2.003 59.329 61.300 0.054 0.000 1.350 65 I CB 0.786 38.783 38.000 -0.006 0.000 1.409 65 I HN 0.299 nan 8.210 nan 0.000 0.507 66 P HA 0.078 nan 4.420 nan 0.000 0.267 66 P C -0.001 177.344 177.300 0.074 0.000 1.200 66 P CA -0.135 63.008 63.100 0.072 0.000 0.772 66 P CB 0.645 32.394 31.700 0.081 0.000 0.855 67 K N 0.460 120.893 120.400 0.056 0.000 2.167 67 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 67 K C 0.731 177.367 176.600 0.061 0.000 1.052 67 K CA 0.639 56.957 56.287 0.052 0.000 0.956 67 K CB -0.040 32.483 32.500 0.038 0.000 0.735 67 K HN 0.521 nan 8.250 nan 0.000 0.451 68 D N 1.612 122.051 120.400 0.064 0.000 2.358 68 D HA -0.023 4.617 4.640 -0.000 0.000 0.258 68 D C 0.510 176.869 176.300 0.099 0.000 1.223 68 D CA 0.168 54.210 54.000 0.070 0.000 0.886 68 D CB 0.861 41.700 40.800 0.065 0.000 1.120 68 D HN -0.122 nan 8.370 nan 0.000 0.482 69 K N 1.743 122.199 120.400 0.094 0.000 2.442 69 K HA -0.081 4.238 4.320 -0.000 0.000 0.198 69 K C 1.554 178.247 176.600 0.154 0.000 1.044 69 K CA 0.447 56.805 56.287 0.118 0.000 0.948 69 K CB -0.181 32.364 32.500 0.075 0.000 0.762 69 K HN 0.424 nan 8.250 nan 0.000 0.472 70 S N -0.170 115.610 115.700 0.134 0.000 2.575 70 S HA 0.106 4.576 4.470 -0.000 0.000 0.215 70 S C 0.519 175.289 174.600 0.283 0.000 0.966 70 S CA -0.216 58.078 58.200 0.155 0.000 0.911 70 S CB 0.219 63.467 63.200 0.081 0.000 0.780 70 S HN -0.103 nan 8.310 nan 0.000 0.514 71 K N 2.217 122.761 120.400 0.240 0.000 2.185 71 K HA 0.462 4.782 4.320 -0.000 0.000 0.269 71 K C -0.540 176.091 176.600 0.053 0.000 0.987 71 K CA -0.663 55.719 56.287 0.157 0.000 0.865 71 K CB 1.885 34.439 32.500 0.090 0.000 1.090 71 K HN 0.058 nan 8.250 nan 0.000 0.450 72 V N 2.499 122.319 119.914 -0.156 0.000 2.673 72 V HA -0.004 4.116 4.120 -0.000 0.000 0.303 72 V C 1.339 177.344 176.094 -0.150 0.000 1.046 72 V CA 0.431 62.469 62.300 -0.437 0.000 1.126 72 V CB 0.877 32.471 31.823 -0.381 0.000 0.934 72 V HN 0.930 nan 8.190 nan 0.000 0.487 73 A N 3.253 126.015 122.820 -0.096 0.000 2.229 73 A HA 0.701 5.020 4.320 -0.000 0.000 0.211 73 A C 0.954 178.602 177.584 0.106 0.000 1.193 73 A CA 0.761 52.854 52.037 0.094 0.000 0.879 73 A CB 0.260 19.457 19.000 0.329 0.000 0.911 73 A HN 1.220 nan 8.150 nan 0.000 0.492 74 G N -2.239 106.593 108.800 0.053 0.000 2.427 74 G HA2 0.437 4.397 3.960 -0.000 0.000 0.306 74 G HA3 0.437 4.397 3.960 -0.000 0.000 0.306 74 G C -2.075 172.929 174.900 0.173 0.000 1.280 74 G CA -0.401 44.756 45.100 0.095 0.000 0.837 74 G HN 0.225 nan 8.290 nan 0.000 0.482 75 Y N -0.737 119.599 120.300 0.060 0.000 2.470 75 Y HA 0.728 5.278 4.550 -0.001 0.000 0.341 75 Y C -1.081 174.953 175.900 0.223 0.000 1.021 75 Y CA -0.951 57.196 58.100 0.078 0.000 1.025 75 Y CB 2.159 40.634 38.460 0.027 0.000 1.266 75 Y HN 0.616 nan 8.280 nan 0.000 0.448 76 I N 4.451 124.987 120.570 -0.057 0.000 2.509 76 I HA 0.482 4.652 4.170 -0.000 0.000 0.293 76 I C -1.355 174.761 176.117 -0.002 0.000 1.020 76 I CA -0.326 61.029 61.300 0.092 0.000 1.088 76 I CB 1.590 39.608 38.000 0.029 0.000 1.267 76 I HN 0.670 nan 8.210 nan 0.000 0.430 77 E N 7.001 127.299 120.200 0.164 0.000 2.275 77 E HA 0.527 4.877 4.350 -0.000 0.000 0.270 77 E C -1.424 175.305 176.600 0.214 0.000 0.882 77 E CA -0.523 55.971 56.400 0.158 0.000 0.758 77 E CB 2.497 32.313 29.700 0.193 0.000 1.195 77 E HN 0.387 nan 8.360 nan 0.000 0.419 78 I N 4.101 124.736 120.570 0.109 0.000 2.623 78 I HA 0.204 4.374 4.170 -0.000 0.000 0.275 78 I C -2.154 174.006 176.117 0.073 0.000 1.108 78 I CA -1.654 59.699 61.300 0.088 0.000 1.120 78 I CB 1.378 39.345 38.000 -0.055 0.000 1.249 78 I HN 0.295 nan 8.210 nan 0.000 0.500 79 P HA -0.192 nan 4.420 nan 0.000 0.216 79 P C 0.909 178.238 177.300 0.048 0.000 1.157 79 P CA 1.460 64.603 63.100 0.071 0.000 0.880 79 P CB 0.267 32.022 31.700 0.091 0.000 0.791 80 D N -1.359 119.073 120.400 0.053 0.000 2.221 80 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 80 D C 1.561 177.866 176.300 0.009 0.000 0.982 80 D CA 1.390 55.408 54.000 0.030 0.000 0.857 80 D CB -0.498 40.319 40.800 0.029 0.000 0.934 80 D HN 0.161 nan 8.370 nan 0.000 0.475 81 A N -0.146 122.670 122.820 -0.007 0.000 2.430 81 A HA 0.136 4.456 4.320 -0.000 0.000 0.243 81 A C 0.023 177.600 177.584 -0.012 0.000 1.254 81 A CA -0.091 51.929 52.037 -0.027 0.000 0.914 81 A CB 0.407 19.358 19.000 -0.083 0.000 0.998 81 A HN -0.092 nan 8.150 nan 0.000 0.515 82 D N -0.672 119.731 120.400 0.005 0.000 2.837 82 D HA -0.153 4.487 4.640 -0.000 0.000 0.230 82 D C -0.249 176.060 176.300 0.014 0.000 1.152 82 D CA 1.009 55.017 54.000 0.013 0.000 0.736 82 D CB -1.555 39.254 40.800 0.015 0.000 1.084 82 D HN 0.580 nan 8.370 nan 0.000 0.429 83 I N 0.255 120.828 120.570 0.006 0.000 2.331 83 I HA 0.215 4.385 4.170 -0.000 0.000 0.292 83 I C 0.548 176.663 176.117 -0.004 0.000 0.998 83 I CA -0.143 61.159 61.300 0.003 0.000 1.267 83 I CB 1.083 39.081 38.000 -0.003 0.000 1.386 83 I HN -0.250 nan 8.210 nan 0.000 0.476 84 K N 6.434 126.810 120.400 -0.040 0.000 2.716 84 K HA 0.414 4.734 4.320 -0.000 0.000 0.249 84 K C -1.386 175.026 176.600 -0.314 0.000 1.004 84 K CA -0.696 55.531 56.287 -0.100 0.000 0.968 84 K CB 1.798 34.359 32.500 0.102 0.000 1.214 84 K HN 0.380 nan 8.250 nan 0.000 0.476 85 E N 2.104 121.906 120.200 -0.664 0.000 2.314 85 E HA 0.376 4.726 4.350 -0.000 0.000 0.272 85 E C -2.850 173.266 176.600 -0.807 0.000 0.884 85 E CA -2.315 53.732 56.400 -0.588 0.000 0.753 85 E CB 2.324 31.820 29.700 -0.339 0.000 1.213 85 E HN 0.178 nan 8.360 nan 0.000 0.432 86 P HA 0.180 nan 4.420 nan 0.000 0.278 86 P C -0.589 176.578 177.300 -0.221 0.000 1.238 86 P CA -0.410 62.610 63.100 -0.133 0.000 0.794 86 P CB 0.743 32.444 31.700 0.001 0.000 0.955 87 V N 3.903 123.669 119.914 -0.247 0.000 2.417 87 V HA 0.338 4.458 4.120 -0.000 0.000 0.291 87 V C -0.424 175.449 176.094 -0.369 0.000 1.024 87 V CA -0.353 61.766 62.300 -0.301 0.000 0.861 87 V CB 0.435 32.062 31.823 -0.327 0.000 0.985 87 V HN 0.430 nan 8.190 nan 0.000 0.436 88 Y N 4.614 124.794 120.300 -0.200 0.000 2.534 88 Y HA 0.523 5.074 4.550 0.000 0.000 0.329 88 Y C -2.105 173.802 175.900 0.012 0.000 1.154 88 Y CA -2.635 55.429 58.100 -0.060 0.000 1.192 88 Y CB 1.145 39.578 38.460 -0.044 0.000 1.275 88 Y HN 0.437 nan 8.280 nan 0.000 0.491 89 P HA 0.091 nan 4.420 nan 0.000 0.270 89 P C -0.071 177.399 177.300 0.282 0.000 1.223 89 P CA 0.053 63.374 63.100 0.369 0.000 0.785 89 P CB 0.581 32.430 31.700 0.248 0.000 0.923 90 G N 1.727 110.708 108.800 0.302 0.000 2.537 90 G HA2 0.475 4.434 3.960 -0.000 0.000 0.297 90 G HA3 0.475 4.434 3.960 -0.000 0.000 0.297 90 G C -2.514 172.468 174.900 0.136 0.000 1.310 90 G CA -1.460 43.762 45.100 0.203 0.000 1.027 90 G HN 0.335 nan 8.290 nan 0.000 0.505 91 P HA 0.269 nan 4.420 nan 0.000 0.274 91 P C -0.478 176.888 177.300 0.110 0.000 1.246 91 P CA -0.087 63.084 63.100 0.118 0.000 0.795 91 P CB 1.164 32.929 31.700 0.109 0.000 1.006 92 A N 1.726 124.621 122.820 0.126 0.000 2.906 92 A HA 0.361 4.681 4.320 -0.000 0.000 0.289 92 A C 0.953 178.679 177.584 0.237 0.000 1.675 92 A CA -0.034 52.067 52.037 0.107 0.000 1.372 92 A CB -1.519 17.491 19.000 0.017 0.000 1.091 92 A HN 0.606 nan 8.150 nan 0.000 0.579 93 T N -0.899 113.710 114.554 0.092 0.000 2.897 93 T HA 0.530 4.880 4.350 -0.000 0.000 0.278 93 T C -1.946 172.735 174.700 -0.033 0.000 0.981 93 T CA -1.796 60.246 62.100 -0.097 0.000 0.973 93 T CB 1.048 69.824 68.868 -0.152 0.000 1.092 93 T HN 0.100 nan 8.240 nan 0.000 0.543 94 P HA -0.073 nan 4.420 nan 0.000 0.216 94 P C 1.470 178.776 177.300 0.010 0.000 1.150 94 P CA 1.006 64.104 63.100 -0.004 0.000 0.837 94 P CB 0.099 31.683 31.700 -0.194 0.000 0.786 95 E N -0.535 119.626 120.200 -0.065 0.000 2.051 95 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 95 E C 1.957 178.512 176.600 -0.075 0.000 0.991 95 E CA 1.051 57.416 56.400 -0.059 0.000 0.799 95 E CB -0.194 29.469 29.700 -0.061 0.000 0.748 95 E HN 0.101 nan 8.360 nan 0.000 0.449 96 Q N 0.349 120.110 119.800 -0.064 0.000 2.084 96 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 96 Q C 2.382 178.305 176.000 -0.128 0.000 0.978 96 Q CA 1.000 56.745 55.803 -0.096 0.000 0.844 96 Q CB -0.293 28.427 28.738 -0.030 0.000 0.898 96 Q HN 0.417 nan 8.270 nan 0.000 0.426 97 L N 0.777 121.966 121.223 -0.057 0.000 2.376 97 L HA -0.123 4.217 4.340 -0.000 0.000 0.219 97 L C 1.870 178.755 176.870 0.025 0.000 1.133 97 L CA 0.568 55.379 54.840 -0.050 0.000 0.816 97 L CB -0.330 41.687 42.059 -0.069 0.000 0.933 97 L HN 0.230 nan 8.230 nan 0.000 0.449 98 N N 0.516 119.215 118.700 -0.002 0.000 2.331 98 N HA -0.116 4.624 4.740 -0.000 0.000 0.180 98 N C 1.915 177.367 175.510 -0.097 0.000 1.019 98 N CA 0.979 54.017 53.050 -0.020 0.000 0.881 98 N CB 0.182 38.645 38.487 -0.040 0.000 0.972 98 N HN 0.175 nan 8.380 nan 0.000 0.435 99 R N -1.165 119.189 120.500 -0.242 0.000 2.075 99 R HA 0.272 4.612 4.340 -0.000 0.000 0.226 99 R C 0.747 176.804 176.300 -0.404 0.000 1.114 99 R CA 0.919 56.723 56.100 -0.493 0.000 0.972 99 R CB 0.054 29.743 30.300 -1.019 0.000 0.869 99 R HN 0.211 nan 8.270 nan 0.000 0.437 100 G N -0.475 108.168 108.800 -0.261 0.000 2.317 100 G HA2 0.179 4.139 3.960 -0.000 0.000 0.293 100 G HA3 0.179 4.139 3.960 -0.000 0.000 0.293 100 G C -0.974 173.838 174.900 -0.147 0.000 1.287 100 G CA -0.489 44.570 45.100 -0.067 0.000 0.850 100 G HN 0.090 nan 8.290 nan 0.000 0.515 101 V N -1.047 118.702 119.914 -0.275 0.000 2.999 101 V HA 0.715 4.835 4.120 -0.000 0.000 0.307 101 V C 0.272 176.202 176.094 -0.273 0.000 1.084 101 V CA 0.613 62.641 62.300 -0.453 0.000 1.155 101 V CB 0.846 32.232 31.823 -0.727 0.000 0.975 101 V HN 1.273 nan 8.190 nan 0.000 0.490 102 S N 1.992 117.508 115.700 -0.307 0.000 2.618 102 S HA 0.681 5.151 4.470 -0.000 0.000 0.277 102 S C -0.747 173.701 174.600 -0.253 0.000 1.138 102 S CA -0.560 57.499 58.200 -0.236 0.000 0.844 102 S CB 1.473 64.636 63.200 -0.062 0.000 1.127 102 S HN 0.657 nan 8.310 nan 0.000 0.474 103 F N 1.546 121.496 119.950 0.001 0.000 2.553 103 F HA 0.268 4.795 4.527 -0.000 0.000 0.356 103 F C 1.754 177.551 175.800 -0.005 0.000 1.142 103 F CA 0.085 58.081 58.000 -0.008 0.000 1.322 103 F CB 0.479 39.494 39.000 0.026 0.000 1.126 103 F HN 0.833 nan 8.300 nan 0.000 0.599 104 A N 2.418 125.356 122.820 0.198 0.000 1.865 104 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 104 A C 0.642 178.306 177.584 0.133 0.000 1.191 104 A CA 1.229 53.339 52.037 0.121 0.000 0.623 104 A CB -0.460 18.596 19.000 0.094 0.000 0.826 104 A HN 0.792 nan 8.150 nan 0.000 0.444 105 E N -1.719 118.558 120.200 0.128 0.000 2.222 105 E HA 0.334 4.684 4.350 -0.000 0.000 0.267 105 E C 0.227 176.884 176.600 0.094 0.000 0.963 105 E CA -0.386 56.073 56.400 0.097 0.000 0.837 105 E CB 1.503 31.241 29.700 0.064 0.000 1.183 105 E HN 0.444 nan 8.360 nan 0.000 0.403 106 E N 1.550 121.796 120.200 0.077 0.000 2.208 106 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 106 E C 0.864 177.487 176.600 0.037 0.000 0.988 106 E CA 0.861 57.302 56.400 0.068 0.000 0.828 106 E CB 0.185 29.921 29.700 0.060 0.000 0.763 106 E HN 0.461 nan 8.360 nan 0.000 0.478 107 N N 0.992 119.706 118.700 0.023 0.000 2.295 107 N HA -0.053 4.687 4.740 -0.000 0.000 0.221 107 N C -0.091 175.401 175.510 -0.030 0.000 1.129 107 N CA -0.031 53.019 53.050 0.000 0.000 0.836 107 N CB 0.252 38.744 38.487 0.007 0.000 1.040 107 N HN 0.010 nan 8.380 nan 0.000 0.494 108 E N 0.877 121.044 120.200 -0.056 0.000 2.422 108 E HA 0.197 4.547 4.350 -0.000 0.000 0.260 108 E C -0.900 175.589 176.600 -0.184 0.000 1.108 108 E CA 0.100 56.421 56.400 -0.132 0.000 0.943 108 E CB 0.673 30.238 29.700 -0.224 0.000 0.961 108 E HN 0.156 nan 8.360 nan 0.000 0.443 109 S N 2.840 118.436 115.700 -0.173 0.000 2.575 109 S HA 0.293 4.763 4.470 -0.000 0.000 0.278 109 S C 0.539 175.074 174.600 -0.109 0.000 1.139 109 S CA -0.731 57.389 58.200 -0.133 0.000 0.954 109 S CB 0.941 64.104 63.200 -0.062 0.000 1.054 109 S HN 0.561 nan 8.310 nan 0.000 0.483 110 L N 1.915 123.088 121.223 -0.082 0.000 2.633 110 L HA -0.034 4.306 4.340 -0.000 0.000 0.235 110 L C 1.553 178.458 176.870 0.059 0.000 1.163 110 L CA 0.809 55.665 54.840 0.028 0.000 0.859 110 L CB -0.326 41.760 42.059 0.046 0.000 0.973 110 L HN 0.708 nan 8.230 nan 0.000 0.451 111 D N -2.320 118.093 120.400 0.022 0.000 2.369 111 D HA 0.005 4.645 4.640 -0.000 0.000 0.211 111 D C 0.149 176.468 176.300 0.031 0.000 1.077 111 D CA -0.251 53.767 54.000 0.030 0.000 0.842 111 D CB 0.086 40.894 40.800 0.013 0.000 0.947 111 D HN 0.122 nan 8.370 nan 0.000 0.509 112 D N 1.481 121.897 120.400 0.026 0.000 2.362 112 D HA -0.061 4.578 4.640 -0.000 0.000 0.242 112 D C 1.399 177.727 176.300 0.046 0.000 1.132 112 D CA -0.186 53.828 54.000 0.024 0.000 0.907 112 D CB 1.448 42.251 40.800 0.005 0.000 1.195 112 D HN -0.068 nan 8.370 nan 0.000 0.429 113 Q N 1.475 121.298 119.800 0.038 0.000 2.167 113 Q HA -0.118 4.221 4.340 -0.000 0.000 0.202 113 Q C -0.285 175.747 176.000 0.054 0.000 0.970 113 Q CA 1.090 56.921 55.803 0.047 0.000 0.855 113 Q CB 0.203 28.961 28.738 0.033 0.000 0.911 113 Q HN 0.549 nan 8.270 nan 0.000 0.438 114 N N -0.028 118.694 118.700 0.037 0.000 2.448 114 N HA 0.322 5.062 4.740 -0.000 0.000 0.279 114 N C -1.387 174.132 175.510 0.014 0.000 1.025 114 N CA -0.246 52.819 53.050 0.025 0.000 0.898 114 N CB 0.962 39.459 38.487 0.015 0.000 1.303 114 N HN 0.008 nan 8.380 nan 0.000 0.495 115 I N 2.183 122.753 120.570 0.000 0.000 2.378 115 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 115 I C -0.173 175.933 176.117 -0.019 0.000 0.992 115 I CA -0.502 60.796 61.300 -0.004 0.000 1.154 115 I CB 1.822 39.824 38.000 0.004 0.000 1.315 115 I HN 0.369 nan 8.210 nan 0.000 0.448 116 S N 7.164 122.892 115.700 0.046 0.000 2.451 116 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 116 S C -0.355 174.300 174.600 0.092 0.000 1.116 116 S CA -0.506 57.718 58.200 0.041 0.000 1.093 116 S CB 1.310 64.538 63.200 0.046 0.000 1.017 116 S HN 0.346 nan 8.310 nan 0.000 0.482 117 I N 2.274 122.846 120.570 0.003 0.000 2.498 117 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 117 I C -0.147 175.967 176.117 -0.004 0.000 1.032 117 I CA -0.800 60.465 61.300 -0.058 0.000 1.073 117 I CB 1.848 39.744 38.000 -0.173 0.000 1.251 117 I HN 0.653 nan 8.210 nan 0.000 0.426 118 A N 4.251 126.992 122.820 -0.132 0.000 2.324 118 A HA 0.938 5.258 4.320 -0.000 0.000 0.330 118 A C -0.132 177.127 177.584 -0.543 0.000 1.165 118 A CA -0.493 51.409 52.037 -0.225 0.000 0.813 118 A CB 1.416 20.238 19.000 -0.296 0.000 1.197 118 A HN 0.855 nan 8.150 nan 0.000 0.484 119 G N 0.029 108.432 108.800 -0.661 0.000 2.659 119 G HA2 0.542 4.502 3.960 -0.000 0.000 0.296 119 G HA3 0.542 4.502 3.960 -0.000 0.000 0.296 119 G C -1.127 173.416 174.900 -0.594 0.000 1.369 119 G CA -0.548 43.911 45.100 -1.067 0.000 0.937 119 G HN 0.857 nan 8.290 nan 0.000 0.485 120 H N -0.445 118.312 119.070 -0.522 0.000 2.679 120 H HA 0.514 5.069 4.556 -0.001 0.000 0.369 120 H C 0.155 175.454 175.328 -0.049 0.000 1.178 120 H CA 0.875 56.768 56.048 -0.258 0.000 1.419 120 H CB 1.153 30.865 29.762 -0.083 0.000 1.458 120 H HN 0.352 nan 8.280 nan 0.000 0.605 121 T N 3.551 118.283 114.554 0.296 0.000 2.809 121 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 121 T C -1.289 173.664 174.700 0.422 0.000 0.992 121 T CA -0.555 61.719 62.100 0.290 0.000 0.957 121 T CB 0.199 69.190 68.868 0.206 0.000 0.942 121 T HN 0.418 nan 8.240 nan 0.000 0.439 122 F N 5.191 125.265 119.950 0.207 0.000 2.828 122 F HA 0.278 4.804 4.527 -0.001 0.000 0.355 122 F C 1.195 177.033 175.800 0.062 0.000 1.200 122 F CA -1.282 56.782 58.000 0.107 0.000 1.062 122 F CB 0.796 39.806 39.000 0.017 0.000 1.351 122 F HN 0.646 nan 8.300 nan 0.000 0.504 123 I N -0.124 120.484 120.570 0.064 0.000 2.530 123 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 123 I C 0.778 176.707 176.117 -0.314 0.000 1.179 123 I CA 1.603 62.850 61.300 -0.089 0.000 1.440 123 I CB -0.216 37.778 38.000 -0.011 0.000 1.087 123 I HN 0.415 nan 8.210 nan 0.000 0.440 124 D N 1.431 121.374 120.400 -0.762 0.000 2.310 124 D HA -0.016 4.624 4.640 -0.000 0.000 0.212 124 D C 0.500 176.440 176.300 -0.601 0.000 0.965 124 D CA 0.977 54.514 54.000 -0.772 0.000 0.879 124 D CB 0.053 40.156 40.800 -1.162 0.000 0.921 124 D HN 0.471 nan 8.370 nan 0.000 0.510 125 R N -0.312 119.844 120.500 -0.572 0.000 2.607 125 R HA 0.199 4.538 4.340 -0.000 0.000 0.278 125 R C -2.131 174.141 176.300 -0.046 0.000 1.637 125 R CA -1.285 54.668 56.100 -0.244 0.000 1.325 125 R CB 1.632 31.798 30.300 -0.223 0.000 1.211 125 R HN -0.075 nan 8.270 nan 0.000 0.565 126 P HA -0.228 nan 4.420 nan 0.000 0.218 126 P C 0.180 177.513 177.300 0.054 0.000 1.152 126 P CA 1.340 64.445 63.100 0.009 0.000 0.857 126 P CB 0.226 31.921 31.700 -0.009 0.000 0.787 127 N N -2.593 116.148 118.700 0.069 0.000 2.321 127 N HA 0.041 4.781 4.740 -0.000 0.000 0.242 127 N C -0.447 175.141 175.510 0.130 0.000 1.141 127 N CA -0.261 52.836 53.050 0.078 0.000 0.864 127 N CB 0.009 38.527 38.487 0.052 0.000 1.100 127 N HN 0.217 nan 8.380 nan 0.000 0.510 128 Y N 2.594 122.910 120.300 0.026 0.000 2.336 128 Y HA 0.090 4.640 4.550 -0.000 0.000 0.335 128 Y C 1.308 177.235 175.900 0.045 0.000 1.046 128 Y CA 0.007 58.132 58.100 0.042 0.000 1.198 128 Y CB 0.236 38.746 38.460 0.082 0.000 1.182 128 Y HN 0.173 nan 8.280 nan 0.000 0.502 129 Q N 3.031 122.538 119.800 -0.488 0.000 2.267 129 Q HA -0.398 3.942 4.340 -0.000 0.000 0.429 129 Q C 0.465 176.436 176.000 -0.049 0.000 0.637 129 Q CA 2.437 57.938 55.803 -0.502 0.000 0.942 129 Q CB -1.252 26.954 28.738 -0.886 0.000 2.719 129 Q HN 0.878 nan 8.270 nan 0.000 0.927 130 F N 0.464 120.274 119.950 -0.233 0.000 2.639 130 F HA 0.109 4.635 4.527 -0.001 0.000 0.300 130 F C 1.880 177.606 175.800 -0.122 0.000 1.109 130 F CA -0.130 57.746 58.000 -0.206 0.000 1.335 130 F CB 0.367 39.214 39.000 -0.257 0.000 1.014 130 F HN 0.365 nan 8.300 nan 0.000 0.537 131 T N -0.285 114.353 114.554 0.141 0.000 2.759 131 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 131 T C 1.477 176.217 174.700 0.067 0.000 1.042 131 T CA 1.429 63.609 62.100 0.133 0.000 1.140 131 T CB -0.261 68.712 68.868 0.175 0.000 0.864 131 T HN 0.151 nan 8.240 nan 0.000 0.455 132 N N 0.314 119.032 118.700 0.031 0.000 2.251 132 N HA 0.159 4.898 4.740 -0.000 0.000 0.217 132 N C 1.062 176.521 175.510 -0.084 0.000 1.124 132 N CA -0.144 52.902 53.050 -0.007 0.000 0.843 132 N CB -0.200 38.289 38.487 0.004 0.000 1.024 132 N HN 0.080 nan 8.380 nan 0.000 0.501 133 L N 0.650 121.757 121.223 -0.192 0.000 2.191 133 L HA -0.005 4.335 4.340 -0.000 0.000 0.212 133 L C 1.511 178.177 176.870 -0.339 0.000 1.103 133 L CA 1.629 56.193 54.840 -0.459 0.000 0.769 133 L CB -0.212 41.284 42.059 -0.938 0.000 0.908 133 L HN 0.095 nan 8.230 nan 0.000 0.438 134 K N -0.661 119.694 120.400 -0.075 0.000 2.360 134 K HA -0.034 4.286 4.320 -0.000 0.000 0.201 134 K C 1.852 178.500 176.600 0.081 0.000 1.046 134 K CA 0.873 57.247 56.287 0.146 0.000 0.945 134 K CB -0.229 32.362 32.500 0.152 0.000 0.750 134 K HN 0.443 nan 8.250 nan 0.000 0.464 135 A N 1.271 124.096 122.820 0.008 0.000 2.209 135 A HA 0.102 4.421 4.320 -0.000 0.000 0.212 135 A C 1.087 178.676 177.584 0.008 0.000 1.158 135 A CA 0.584 52.627 52.037 0.010 0.000 0.742 135 A CB -0.051 18.947 19.000 -0.004 0.000 0.790 135 A HN 0.219 nan 8.150 nan 0.000 0.472 136 A N 0.898 123.714 122.820 -0.006 0.000 2.391 136 A HA 0.508 4.828 4.320 -0.000 0.000 0.316 136 A C 0.347 177.967 177.584 0.059 0.000 1.381 136 A CA -0.540 51.497 52.037 -0.000 0.000 0.998 136 A CB -0.063 18.893 19.000 -0.073 0.000 1.147 136 A HN 0.466 nan 8.150 nan 0.000 0.545 137 K N 1.208 121.636 120.400 0.046 0.000 2.362 137 K HA 0.263 4.583 4.320 -0.000 0.000 0.245 137 K C 0.335 176.957 176.600 0.036 0.000 1.040 137 K CA -0.762 55.553 56.287 0.046 0.000 0.961 137 K CB 0.697 33.216 32.500 0.031 0.000 1.252 137 K HN 0.650 nan 8.250 nan 0.000 0.503 138 K N 0.361 120.776 120.400 0.024 0.000 2.511 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.280 138 K C 0.586 177.195 176.600 0.016 0.000 1.008 138 K CA 1.255 57.552 56.287 0.016 0.000 1.050 138 K CB -0.147 32.357 32.500 0.006 0.000 0.889 138 K HN 0.780 nan 8.250 nan 0.000 0.484 139 G N 2.204 111.012 108.800 0.014 0.000 2.217 139 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.246 139 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.246 139 G C -0.024 174.884 174.900 0.013 0.000 0.990 139 G CA 0.213 45.320 45.100 0.012 0.000 0.627 139 G HN 0.637 nan 8.290 nan 0.000 0.522 140 S N 2.386 118.096 115.700 0.017 0.000 2.552 140 S HA 0.486 4.955 4.470 -0.000 0.000 0.289 140 S C 0.941 175.545 174.600 0.006 0.000 1.304 140 S CA 0.057 58.270 58.200 0.020 0.000 1.063 140 S CB 0.457 63.668 63.200 0.018 0.000 0.848 140 S HN 0.317 nan 8.310 nan 0.000 0.499 141 M N 3.338 122.948 119.600 0.017 0.000 2.228 141 M HA 0.263 4.743 4.480 -0.000 0.000 0.351 141 M C -0.423 175.824 176.300 -0.087 0.000 1.233 141 M CA 0.031 55.285 55.300 -0.075 0.000 1.129 141 M CB 0.331 32.916 32.600 -0.024 0.000 1.604 141 M HN 0.268 nan 8.290 nan 0.000 0.457 142 V N 5.119 124.897 119.914 -0.226 0.000 2.531 142 V HA 0.405 4.525 4.120 -0.000 0.000 0.301 142 V C -1.292 174.717 176.094 -0.143 0.000 1.034 142 V CA -0.731 61.527 62.300 -0.071 0.000 0.865 142 V CB 1.773 33.577 31.823 -0.032 0.000 0.995 142 V HN 0.649 nan 8.190 nan 0.000 0.424 143 Y N 4.646 125.066 120.300 0.200 0.000 2.328 143 Y HA 0.618 5.167 4.550 -0.001 0.000 0.336 143 Y C -0.514 175.595 175.900 0.350 0.000 0.960 143 Y CA -1.168 57.087 58.100 0.259 0.000 1.134 143 Y CB 1.581 40.145 38.460 0.173 0.000 1.166 143 Y HN 0.592 nan 8.280 nan 0.000 0.464 144 F N 4.647 124.804 119.950 0.345 0.000 2.375 144 F HA 0.556 5.084 4.527 0.001 0.000 0.361 144 F C -0.813 175.137 175.800 0.250 0.000 1.117 144 F CA -1.784 56.380 58.000 0.273 0.000 1.037 144 F CB 0.710 39.893 39.000 0.305 0.000 1.192 144 F HN 0.363 nan 8.300 nan 0.000 0.452 145 K N 5.693 126.138 120.400 0.076 0.000 2.213 145 K HA 0.652 4.971 4.320 -0.000 0.000 0.270 145 K C -0.903 175.528 176.600 -0.281 0.000 1.002 145 K CA -0.696 55.550 56.287 -0.069 0.000 0.868 145 K CB 2.274 34.823 32.500 0.082 0.000 1.093 145 K HN 0.400 nan 8.250 nan 0.000 0.454 146 V N 1.053 120.790 119.914 -0.294 0.000 3.166 146 V HA 0.269 4.388 4.120 -0.000 0.000 0.317 146 V C 1.564 177.587 176.094 -0.117 0.000 1.136 146 V CA -0.470 61.681 62.300 -0.247 0.000 1.035 146 V CB 1.677 33.337 31.823 -0.271 0.000 1.110 146 V HN 1.017 nan 8.190 nan 0.000 0.450 147 G N 1.322 110.074 108.800 -0.079 0.000 2.469 147 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.220 147 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.220 147 G C 0.782 175.653 174.900 -0.047 0.000 1.136 147 G CA 1.223 46.291 45.100 -0.053 0.000 0.759 147 G HN 0.816 nan 8.290 nan 0.000 0.562 148 N N -0.113 118.558 118.700 -0.048 0.000 2.200 148 N HA 0.096 4.836 4.740 -0.000 0.000 0.224 148 N C -0.159 175.330 175.510 -0.036 0.000 1.179 148 N CA 0.250 53.278 53.050 -0.036 0.000 0.877 148 N CB 0.363 38.833 38.487 -0.028 0.000 1.072 148 N HN 0.639 nan 8.380 nan 0.000 0.519 149 E N -1.318 118.854 120.200 -0.047 0.000 2.388 149 E HA 0.250 4.600 4.350 -0.000 0.000 0.281 149 E C -1.740 174.841 176.600 -0.032 0.000 1.046 149 E CA -0.802 55.578 56.400 -0.034 0.000 0.825 149 E CB 0.567 30.248 29.700 -0.032 0.000 1.243 149 E HN -0.154 nan 8.360 nan 0.000 0.438 150 T N 2.110 116.669 114.554 0.008 0.000 2.821 150 T HA 0.366 4.716 4.350 -0.000 0.000 0.307 150 T C -0.440 174.300 174.700 0.067 0.000 1.034 150 T CA -0.637 61.502 62.100 0.064 0.000 0.953 150 T CB 0.408 69.340 68.868 0.106 0.000 0.968 150 T HN 0.225 nan 8.240 nan 0.000 0.462 151 R N 2.637 123.194 120.500 0.096 0.000 2.349 151 R HA 0.526 4.865 4.340 -0.000 0.000 0.299 151 R C -0.493 175.798 176.300 -0.015 0.000 1.027 151 R CA -0.868 55.243 56.100 0.017 0.000 0.958 151 R CB 0.914 31.303 30.300 0.149 0.000 1.047 151 R HN 0.294 nan 8.270 nan 0.000 0.468 152 K N 2.372 122.598 120.400 -0.289 0.000 2.221 152 K HA 0.426 4.746 4.320 -0.000 0.000 0.258 152 K C -1.287 175.016 176.600 -0.495 0.000 0.944 152 K CA -0.402 55.705 56.287 -0.300 0.000 0.823 152 K CB 1.237 33.594 32.500 -0.238 0.000 1.113 152 K HN 0.348 nan 8.250 nan 0.000 0.431 153 Y N -0.129 120.069 120.300 -0.169 0.000 2.609 153 Y HA 0.519 5.068 4.550 -0.001 0.000 0.342 153 Y C -0.402 175.416 175.900 -0.136 0.000 1.058 153 Y CA -1.158 56.878 58.100 -0.107 0.000 1.055 153 Y CB 1.959 40.380 38.460 -0.064 0.000 1.292 153 Y HN 0.195 nan 8.280 nan 0.000 0.476 154 K N 1.433 121.885 120.400 0.086 0.000 2.345 154 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 154 K C -0.974 175.647 176.600 0.034 0.000 0.934 154 K CA -1.142 55.159 56.287 0.024 0.000 0.801 154 K CB 2.196 34.699 32.500 0.005 0.000 1.137 154 K HN 0.595 nan 8.250 nan 0.000 0.424 155 M N 2.675 122.286 119.600 0.018 0.000 2.248 155 M HA -0.016 4.464 4.480 -0.000 0.000 0.345 155 M C 0.268 176.579 176.300 0.019 0.000 1.243 155 M CA 0.599 55.912 55.300 0.021 0.000 1.090 155 M CB 0.472 33.090 32.600 0.031 0.000 1.683 155 M HN 0.778 nan 8.290 nan 0.000 0.450 156 T N 0.533 115.096 114.554 0.014 0.000 2.888 156 T HA 0.407 4.756 4.350 -0.000 0.000 0.283 156 T C 0.892 175.585 174.700 -0.012 0.000 1.013 156 T CA -0.543 61.558 62.100 0.002 0.000 0.938 156 T CB 0.699 69.566 68.868 -0.002 0.000 1.298 156 T HN 0.565 nan 8.240 nan 0.000 0.580 157 S N -0.121 115.566 115.700 -0.021 0.000 2.561 157 S HA 0.182 4.652 4.470 -0.000 0.000 0.225 157 S C 0.711 175.273 174.600 -0.063 0.000 0.977 157 S CA -0.039 58.140 58.200 -0.035 0.000 0.926 157 S CB -0.416 62.767 63.200 -0.028 0.000 0.769 157 S HN 0.516 nan 8.310 nan 0.000 0.533 158 I N 4.351 124.881 120.570 -0.067 0.000 2.224 158 I HA 0.231 4.401 4.170 -0.000 0.000 0.293 158 I C 0.358 176.371 176.117 -0.173 0.000 1.155 158 I CA 0.218 61.456 61.300 -0.103 0.000 1.297 158 I CB -0.983 36.973 38.000 -0.073 0.000 1.487 158 I HN 0.286 nan 8.210 nan 0.000 0.564 159 R N 2.333 122.673 120.500 -0.267 0.000 2.698 159 R HA 0.447 4.787 4.340 -0.000 0.000 0.275 159 R C -0.471 175.363 176.300 -0.777 0.000 1.001 159 R CA -0.796 54.970 56.100 -0.557 0.000 0.896 159 R CB 1.365 31.519 30.300 -0.244 0.000 1.218 159 R HN 0.159 nan 8.270 nan 0.000 0.462 160 D N 0.533 119.938 120.400 -1.658 0.000 2.708 160 D HA -0.148 4.491 4.640 -0.000 0.000 0.236 160 D C -0.668 175.372 176.300 -0.433 0.000 1.146 160 D CA 1.331 54.756 54.000 -0.957 0.000 0.662 160 D CB -0.502 40.070 40.800 -0.380 0.000 1.059 160 D HN 0.534 nan 8.370 nan 0.000 0.428 161 V N -2.140 117.534 119.914 -0.401 0.000 2.715 161 V HA 0.644 4.764 4.120 -0.000 0.000 0.310 161 V C 0.528 176.547 176.094 -0.125 0.000 1.054 161 V CA -1.287 60.892 62.300 -0.202 0.000 0.928 161 V CB 2.093 33.813 31.823 -0.172 0.000 1.007 161 V HN -0.054 nan 8.190 nan 0.000 0.437 162 K N 3.514 123.872 120.400 -0.069 0.000 2.448 162 K HA 0.213 4.533 4.320 -0.000 0.000 0.278 162 K C -1.781 174.803 176.600 -0.027 0.000 1.009 162 K CA -1.518 54.751 56.287 -0.030 0.000 0.995 162 K CB 1.018 33.509 32.500 -0.015 0.000 0.917 162 K HN 0.480 nan 8.250 nan 0.000 0.481 163 P HA -0.141 nan 4.420 nan 0.000 0.216 163 P C -0.078 177.220 177.300 -0.003 0.000 1.154 163 P CA 1.498 64.599 63.100 0.001 0.000 0.865 163 P CB 0.271 31.986 31.700 0.024 0.000 0.789 164 T N -0.720 113.834 114.554 -0.001 0.000 2.807 164 T HA 0.193 4.543 4.350 -0.000 0.000 0.279 164 T C 0.128 174.823 174.700 -0.008 0.000 0.993 164 T CA -0.501 61.597 62.100 -0.003 0.000 0.970 164 T CB 1.235 70.105 68.868 0.003 0.000 0.950 164 T HN 0.117 nan 8.240 nan 0.000 0.441 165 D N 0.919 121.313 120.400 -0.011 0.000 2.328 165 D HA -0.179 4.461 4.640 -0.000 0.000 0.167 165 D C 1.372 177.661 176.300 -0.019 0.000 1.205 165 D CA 1.073 55.065 54.000 -0.013 0.000 1.128 165 D CB -0.479 40.316 40.800 -0.009 0.000 1.157 165 D HN 0.415 nan 8.370 nan 0.000 0.468 166 V N -0.165 119.734 119.914 -0.025 0.000 2.725 166 V HA 0.300 4.419 4.120 -0.000 0.000 0.247 166 V C 1.336 177.404 176.094 -0.044 0.000 1.058 166 V CA 1.647 63.926 62.300 -0.035 0.000 1.080 166 V CB 0.813 32.610 31.823 -0.044 0.000 0.713 166 V HN 0.368 nan 8.190 nan 0.000 0.465 167 G N -0.907 107.868 108.800 -0.043 0.000 2.673 167 G HA2 0.604 4.564 3.960 -0.000 0.000 0.292 167 G HA3 0.604 4.564 3.960 -0.000 0.000 0.292 167 G C -1.408 173.472 174.900 -0.034 0.000 1.450 167 G CA 0.287 45.360 45.100 -0.046 0.000 0.837 167 G HN 0.391 nan 8.290 nan 0.000 0.505 168 V N -1.858 118.040 119.914 -0.028 0.000 3.065 168 V HA 0.653 4.773 4.120 -0.000 0.000 0.312 168 V C 0.390 176.474 176.094 -0.016 0.000 1.412 168 V CA -1.429 60.859 62.300 -0.018 0.000 1.039 168 V CB 0.823 32.639 31.823 -0.012 0.000 1.077 168 V HN 1.030 nan 8.190 nan 0.000 0.473 169 L N 1.582 122.800 121.223 -0.009 0.000 3.027 169 L HA -0.057 4.283 4.340 -0.000 0.000 0.300 169 L C 1.195 178.061 176.870 -0.007 0.000 0.991 169 L CA 0.802 55.639 54.840 -0.005 0.000 1.110 169 L CB -1.138 40.920 42.059 -0.002 0.000 1.587 169 L HN 0.849 nan 8.230 nan 0.000 0.419 170 D N 2.490 122.885 120.400 -0.008 0.000 2.149 170 D HA -0.096 4.543 4.640 -0.000 0.000 0.206 170 D C 1.242 177.542 176.300 -0.000 0.000 0.967 170 D CA 1.291 55.286 54.000 -0.008 0.000 0.848 170 D CB 0.582 41.374 40.800 -0.013 0.000 0.998 170 D HN 0.661 nan 8.370 nan 0.000 0.474 171 E N -0.197 120.006 120.200 0.004 0.000 2.789 171 E HA 0.005 4.355 4.350 -0.000 0.000 0.217 171 E C 1.113 177.722 176.600 0.015 0.000 0.970 171 E CA -0.101 56.306 56.400 0.012 0.000 1.201 171 E CB 0.160 29.872 29.700 0.019 0.000 1.069 171 E HN 0.316 nan 8.360 nan 0.000 0.499 172 Q N 1.357 121.163 119.800 0.010 0.000 2.443 172 Q HA -0.173 4.166 4.340 -0.000 0.000 0.213 172 Q C 1.612 177.620 176.000 0.013 0.000 0.982 172 Q CA 1.388 57.198 55.803 0.012 0.000 0.894 172 Q CB 0.248 28.991 28.738 0.008 0.000 0.947 172 Q HN -0.079 nan 8.270 nan 0.000 0.480 173 K N -1.859 118.547 120.400 0.011 0.000 2.504 173 K HA 0.236 4.556 4.320 -0.000 0.000 0.203 173 K C -0.054 176.552 176.600 0.011 0.000 1.350 173 K CA 0.822 57.115 56.287 0.010 0.000 0.953 173 K CB 1.154 33.658 32.500 0.007 0.000 1.243 173 K HN 0.158 nan 8.250 nan 0.000 0.534 174 G N -0.369 108.438 108.800 0.011 0.000 2.818 174 G HA2 0.469 4.429 3.960 -0.000 0.000 0.286 174 G HA3 0.469 4.429 3.960 -0.000 0.000 0.286 174 G C -1.028 173.880 174.900 0.013 0.000 1.364 174 G CA -0.568 44.538 45.100 0.011 0.000 0.938 174 G HN -0.027 nan 8.290 nan 0.000 0.490 175 K N -0.179 120.228 120.400 0.012 0.000 3.407 175 K HA -0.152 4.168 4.320 -0.000 0.000 0.312 175 K C 0.151 176.762 176.600 0.018 0.000 1.302 175 K CA 1.386 57.681 56.287 0.013 0.000 0.931 175 K CB -2.009 30.498 32.500 0.012 0.000 1.257 175 K HN 0.958 nan 8.250 nan 0.000 0.454 176 D N -1.401 119.011 120.400 0.021 0.000 6.144 176 D HA -0.110 4.530 4.640 -0.000 0.000 0.308 176 D C -0.371 175.958 176.300 0.049 0.000 2.402 176 D CA 0.177 54.194 54.000 0.028 0.000 1.542 176 D CB -0.254 40.557 40.800 0.018 0.000 1.077 176 D HN -0.118 nan 8.370 nan 0.000 1.194 177 K N 1.461 121.899 120.400 0.063 0.000 2.485 177 K HA 0.090 4.410 4.320 -0.000 0.000 0.277 177 K C 0.554 177.262 176.600 0.179 0.000 0.990 177 K CA 0.503 56.858 56.287 0.113 0.000 0.994 177 K CB 0.236 32.810 32.500 0.124 0.000 0.906 177 K HN 0.541 nan 8.250 nan 0.000 0.488 178 Q N 0.594 120.502 119.800 0.180 0.000 2.511 178 Q HA 0.597 4.937 4.340 -0.000 0.000 0.289 178 Q C -1.534 174.469 176.000 0.005 0.000 1.021 178 Q CA -1.126 54.765 55.803 0.146 0.000 0.785 178 Q CB 1.278 30.054 28.738 0.064 0.000 1.472 178 Q HN 0.212 nan 8.270 nan 0.000 0.411 179 L N 1.071 122.182 121.223 -0.187 0.000 2.362 179 L HA 0.546 4.886 4.340 -0.000 0.000 0.275 179 L C -0.974 175.778 176.870 -0.198 0.000 0.998 179 L CA 0.011 54.644 54.840 -0.346 0.000 0.820 179 L CB 2.394 43.983 42.059 -0.784 0.000 1.270 179 L HN 0.868 nan 8.230 nan 0.000 0.415 180 T N 5.475 119.950 114.554 -0.132 0.000 2.788 180 T HA 0.541 4.891 4.350 -0.000 0.000 0.296 180 T C -0.195 174.469 174.700 -0.060 0.000 1.009 180 T CA -0.322 61.739 62.100 -0.065 0.000 0.949 180 T CB 0.224 69.078 68.868 -0.023 0.000 0.946 180 T HN 0.270 nan 8.240 nan 0.000 0.453 181 L N 4.812 125.999 121.223 -0.059 0.000 2.275 181 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 181 L C -0.232 176.670 176.870 0.055 0.000 1.046 181 L CA -0.781 54.011 54.840 -0.079 0.000 0.805 181 L CB 1.016 42.846 42.059 -0.382 0.000 1.193 181 L HN 0.501 nan 8.230 nan 0.000 0.426 182 I N 2.246 122.891 120.570 0.125 0.000 2.418 182 I HA 0.225 4.394 4.170 -0.000 0.000 0.287 182 I C 0.326 176.538 176.117 0.159 0.000 1.008 182 I CA -0.523 60.854 61.300 0.129 0.000 1.104 182 I CB 2.105 40.133 38.000 0.045 0.000 1.264 182 I HN 0.574 nan 8.210 nan 0.000 0.438 183 T N 3.043 117.697 114.554 0.166 0.000 2.794 183 T HA 0.731 5.081 4.350 -0.000 0.000 0.296 183 T C -0.138 174.541 174.700 -0.035 0.000 0.949 183 T CA -0.617 61.555 62.100 0.119 0.000 1.101 183 T CB 1.387 70.350 68.868 0.158 0.000 0.905 183 T HN 0.655 nan 8.240 nan 0.000 0.516 184 A N 2.805 125.465 122.820 -0.267 0.000 2.365 184 A HA 0.800 5.119 4.320 -0.000 0.000 0.318 184 A C -0.680 176.696 177.584 -0.348 0.000 1.091 184 A CA -0.752 51.009 52.037 -0.460 0.000 0.763 184 A CB 1.612 19.863 19.000 -1.247 0.000 1.248 184 A HN 0.963 nan 8.150 nan 0.000 0.442 185 D N 0.391 120.891 120.400 0.167 0.000 2.623 185 D HA 0.422 5.061 4.640 -0.000 0.000 0.241 185 D C -1.509 175.139 176.300 0.580 0.000 1.241 185 D CA 0.105 54.362 54.000 0.428 0.000 0.788 185 D CB 1.072 42.032 40.800 0.266 0.000 1.413 185 D HN 0.541 nan 8.370 nan 0.000 0.429 186 D N 1.370 122.047 120.400 0.461 0.000 2.956 186 D HA -0.261 4.379 4.640 -0.000 0.000 0.240 186 D C -1.114 175.240 176.300 0.091 0.000 1.141 186 D CA 0.499 54.638 54.000 0.230 0.000 0.820 186 D CB -1.152 39.741 40.800 0.155 0.000 0.988 186 D HN 0.320 nan 8.370 nan 0.000 0.417 187 Y N 1.512 121.617 120.300 -0.326 0.000 2.442 187 Y HA 0.191 4.741 4.550 -0.000 0.000 0.330 187 Y C 0.589 176.241 175.900 -0.414 0.000 1.129 187 Y CA -0.281 57.322 58.100 -0.828 0.000 1.365 187 Y CB 0.632 38.196 38.460 -1.494 0.000 1.233 187 Y HN 0.089 nan 8.280 nan 0.000 0.529 188 N N 5.457 123.616 118.700 -0.903 0.000 2.546 188 N HA 0.096 4.836 4.740 -0.000 0.000 0.238 188 N C 0.234 175.278 175.510 -0.777 0.000 0.984 188 N CA -0.090 52.605 53.050 -0.592 0.000 0.935 188 N CB 0.658 38.916 38.487 -0.381 0.000 1.122 188 N HN 0.878 nan 8.380 nan 0.000 0.510 189 E N 2.066 121.996 120.200 -0.451 0.000 2.209 189 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 189 E C 0.870 177.353 176.600 -0.194 0.000 0.993 189 E CA 1.127 57.383 56.400 -0.241 0.000 0.819 189 E CB 0.364 30.043 29.700 -0.035 0.000 0.745 189 E HN 0.594 nan 8.360 nan 0.000 0.477 190 K N -0.190 120.099 120.400 -0.185 0.000 2.097 190 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 190 K C 2.183 178.701 176.600 -0.136 0.000 1.050 190 K CA 1.663 57.874 56.287 -0.127 0.000 0.938 190 K CB 0.057 32.496 32.500 -0.102 0.000 0.718 190 K HN 0.194 nan 8.250 nan 0.000 0.442 191 T N -3.916 110.518 114.554 -0.200 0.000 3.001 191 T HA 0.194 4.544 4.350 -0.000 0.000 0.251 191 T C 1.228 175.808 174.700 -0.200 0.000 1.040 191 T CA 0.306 62.304 62.100 -0.170 0.000 0.985 191 T CB 0.745 69.519 68.868 -0.155 0.000 1.011 191 T HN 0.259 nan 8.240 nan 0.000 0.509 192 G N 1.010 109.601 108.800 -0.348 0.000 2.198 192 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 192 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 192 G C -0.096 174.626 174.900 -0.296 0.000 1.025 192 G CA 0.151 45.067 45.100 -0.307 0.000 0.769 192 G HN 0.787 nan 8.290 nan 0.000 0.507 193 V N -1.116 118.504 119.914 -0.490 0.000 2.823 193 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 193 V C -0.186 175.727 176.094 -0.302 0.000 1.072 193 V CA -1.170 60.993 62.300 -0.228 0.000 0.937 193 V CB 1.760 33.521 31.823 -0.104 0.000 1.013 193 V HN 0.298 nan 8.190 nan 0.000 0.430 194 W N 2.568 123.879 121.300 0.020 0.000 2.357 194 W HA 0.435 5.095 4.660 -0.001 0.000 0.317 194 W C 1.348 177.875 176.519 0.013 0.000 1.101 194 W CA -0.273 57.111 57.345 0.064 0.000 1.380 194 W CB 0.477 29.992 29.460 0.092 0.000 1.266 194 W HN 0.688 nan 8.180 nan 0.000 0.419 195 E N 1.510 121.789 120.200 0.132 0.000 2.265 195 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 195 E C 0.860 177.533 176.600 0.121 0.000 0.996 195 E CA 0.860 57.312 56.400 0.086 0.000 0.832 195 E CB 0.172 29.889 29.700 0.027 0.000 0.756 195 E HN -0.018 nan 8.360 nan 0.000 0.491 196 K N 1.396 121.903 120.400 0.179 0.000 2.334 196 K HA 0.259 4.579 4.320 -0.000 0.000 0.265 196 K C -1.187 175.506 176.600 0.155 0.000 1.039 196 K CA -0.206 56.172 56.287 0.152 0.000 0.920 196 K CB 0.592 33.188 32.500 0.159 0.000 1.160 196 K HN -0.202 nan 8.250 nan 0.000 0.451 197 R N 2.736 123.306 120.500 0.117 0.000 2.651 197 R HA 0.524 4.864 4.340 -0.000 0.000 0.278 197 R C -1.053 175.296 176.300 0.082 0.000 1.010 197 R CA -1.036 55.124 56.100 0.099 0.000 0.896 197 R CB 1.647 32.007 30.300 0.101 0.000 1.211 197 R HN 0.303 nan 8.270 nan 0.000 0.456 198 K N 3.202 123.667 120.400 0.107 0.000 2.443 198 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 198 K C -0.670 176.010 176.600 0.132 0.000 0.933 198 K CA -0.603 55.736 56.287 0.086 0.000 0.792 198 K CB 2.040 34.633 32.500 0.155 0.000 1.185 198 K HN 0.643 nan 8.250 nan 0.000 0.425 199 I N -1.083 119.469 120.570 -0.031 0.000 2.525 199 I HA 0.640 4.810 4.170 -0.000 0.000 0.301 199 I C -0.964 175.040 176.117 -0.189 0.000 0.992 199 I CA -0.851 60.461 61.300 0.021 0.000 1.162 199 I CB 0.995 38.986 38.000 -0.015 0.000 1.332 199 I HN 0.207 nan 8.210 nan 0.000 0.458 200 F N 4.180 124.068 119.950 -0.104 0.000 2.539 200 F HA 0.534 5.060 4.527 -0.000 0.000 0.328 200 F C -0.343 175.382 175.800 -0.126 0.000 1.148 200 F CA -0.827 57.099 58.000 -0.124 0.000 0.940 200 F CB 2.052 40.941 39.000 -0.184 0.000 1.194 200 F HN 0.153 nan 8.300 nan 0.000 0.438 201 V N 3.149 123.078 119.914 0.025 0.000 2.435 201 V HA 0.840 4.960 4.120 -0.000 0.000 0.290 201 V C -0.112 175.978 176.094 -0.007 0.000 1.030 201 V CA -0.728 61.567 62.300 -0.009 0.000 0.881 201 V CB 1.372 33.183 31.823 -0.020 0.000 0.983 201 V HN 0.858 nan 8.190 nan 0.000 0.445 202 A N 3.389 126.188 122.820 -0.034 0.000 2.343 202 A HA 0.843 5.163 4.320 -0.000 0.000 0.316 202 A C 0.069 177.703 177.584 0.083 0.000 1.104 202 A CA -0.504 51.533 52.037 0.000 0.000 0.768 202 A CB 1.467 20.431 19.000 -0.060 0.000 1.213 202 A HN 0.888 nan 8.150 nan 0.000 0.456 203 T N -0.272 114.359 114.554 0.129 0.000 2.867 203 T HA 0.562 4.911 4.350 -0.000 0.000 0.282 203 T C -0.058 174.759 174.700 0.195 0.000 1.000 203 T CA -0.625 61.574 62.100 0.163 0.000 1.042 203 T CB 1.244 70.157 68.868 0.074 0.000 0.973 203 T HN 0.736 nan 8.240 nan 0.000 0.465 204 E N 1.350 121.643 120.200 0.155 0.000 2.413 204 E HA 0.159 4.508 4.350 -0.000 0.000 0.263 204 E C -0.300 176.232 176.600 -0.113 0.000 1.015 204 E CA -0.542 55.767 56.400 -0.150 0.000 0.916 204 E CB 0.552 30.121 29.700 -0.218 0.000 0.947 204 E HN 0.531 nan 8.360 nan 0.000 0.440 205 V N 6.239 126.050 119.914 -0.172 0.000 1.984 205 V HA 0.175 4.295 4.120 -0.000 0.000 0.272 205 V C 0.296 176.334 176.094 -0.093 0.000 1.706 205 V CA 0.507 62.744 62.300 -0.104 0.000 1.644 205 V CB -1.307 30.452 31.823 -0.106 0.000 1.509 205 V HN 0.621 nan 8.190 nan 0.000 0.511 206 K N 0.000 120.355 120.400 -0.074 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.253 56.287 -0.056 0.000 0.838 206 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 206 K HN 0.000 nan 8.250 nan 0.000 0.543