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 3ilx_1_A DATA FIRST_RESID 54 DATA SEQUENCE AKVILYARVS SNTXKDDLAN QVKYLEEQVK EYDLVITDIG SGLNXKRKGF DATA SEQUENCE LKLLRXILNN EVSRVITAYP DRLVRFGFEI LEEVCKAHNC EIVVLNQEDK DATA SEQUENCE TPEEELVEDL ATILVSFSGK LHGXRSQKYE KVKKCAEELK N 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 54 A HA 0.000 nan 4.320 nan 0.000 0.244 54 A C 0.000 177.590 177.584 0.010 0.000 1.274 54 A CA 0.000 52.042 52.037 0.008 0.000 0.836 54 A CB 0.000 19.006 19.000 0.010 0.000 0.831 55 K N 1.270 121.678 120.400 0.012 0.000 2.143 55 K HA 0.570 4.880 4.320 -0.017 0.000 0.272 55 K C -0.510 176.109 176.600 0.031 0.000 1.001 55 K CA -0.500 55.799 56.287 0.020 0.000 0.915 55 K CB 2.003 34.515 32.500 0.019 0.000 1.047 55 K HN 0.465 nan 8.250 nan 0.000 0.458 56 V N 5.037 124.979 119.914 0.047 0.000 2.350 56 V HA 0.390 4.500 4.120 -0.017 0.000 0.276 56 V C 0.189 176.344 176.094 0.102 0.000 1.028 56 V CA -0.623 61.718 62.300 0.069 0.000 0.860 56 V CB 0.609 32.479 31.823 0.079 0.000 0.990 56 V HN 0.557 nan 8.190 nan 0.000 0.453 57 I N 5.931 126.551 120.570 0.083 0.000 2.465 57 I HA 0.450 4.610 4.170 -0.017 0.000 0.291 57 I C -0.553 175.604 176.117 0.068 0.000 1.014 57 I CA -0.591 60.761 61.300 0.087 0.000 1.093 57 I CB 2.045 40.088 38.000 0.073 0.000 1.267 57 I HN 0.345 nan 8.210 nan 0.000 0.431 58 L N 6.048 127.287 121.223 0.026 0.000 2.292 58 L HA 0.381 4.711 4.340 -0.017 0.000 0.284 58 L C -0.967 175.926 176.870 0.039 0.000 1.065 58 L CA -0.608 54.214 54.840 -0.031 0.000 0.806 58 L CB 0.720 42.655 42.059 -0.207 0.000 1.175 58 L HN 0.493 nan 8.230 nan 0.000 0.431 59 Y N 3.031 123.308 120.300 -0.038 0.000 2.328 59 Y HA 0.696 5.236 4.550 -0.015 0.000 0.336 59 Y C -0.440 175.441 175.900 -0.032 0.000 0.960 59 Y CA -0.642 57.450 58.100 -0.012 0.000 1.134 59 Y CB 1.575 40.052 38.460 0.028 0.000 1.166 59 Y HN 0.636 nan 8.280 nan 0.000 0.464 60 A N 7.048 129.429 122.820 -0.731 0.000 2.435 60 A HA 0.899 5.209 4.320 -0.017 0.000 0.304 60 A C -1.380 175.848 177.584 -0.593 0.000 1.064 60 A CA -0.954 50.801 52.037 -0.469 0.000 0.727 60 A CB 1.731 20.572 19.000 -0.264 0.000 1.284 60 A HN 0.796 nan 8.150 nan 0.000 0.415 61 R N 0.651 120.976 120.500 -0.293 0.000 2.566 61 R HA 0.596 4.926 4.340 -0.017 0.000 0.271 61 R C -1.838 174.416 176.300 -0.078 0.000 1.071 61 R CA -0.387 55.615 56.100 -0.163 0.000 0.915 61 R CB 2.133 32.438 30.300 0.009 0.000 1.228 61 R HN 1.125 nan 8.270 nan 0.000 0.449 62 V N 0.295 120.179 119.914 -0.050 0.000 2.914 62 V HA 0.504 4.614 4.120 -0.017 0.000 0.314 62 V C 0.443 176.534 176.094 -0.005 0.000 1.084 62 V CA -0.636 61.653 62.300 -0.019 0.000 0.963 62 V CB 2.149 33.961 31.823 -0.019 0.000 1.025 62 V HN 0.794 nan 8.190 nan 0.000 0.432 63 S N 1.718 117.421 115.700 0.005 0.000 2.387 63 S HA 0.107 4.567 4.470 -0.017 0.000 0.226 63 S C 0.789 175.391 174.600 0.005 0.000 1.026 63 S CA 1.143 59.347 58.200 0.007 0.000 0.972 63 S CB -0.208 62.997 63.200 0.009 0.000 0.814 63 S HN 1.356 nan 8.310 nan 0.000 0.477 64 S N 0.534 116.235 115.700 0.002 0.000 2.570 64 S HA 0.453 4.913 4.470 -0.017 0.000 0.270 64 S C -1.523 173.075 174.600 -0.003 0.000 1.149 64 S CA -1.063 57.137 58.200 -0.000 0.000 0.837 64 S CB 1.030 64.231 63.200 0.002 0.000 1.124 64 S HN 0.022 nan 8.310 nan 0.000 0.465 65 N N 1.573 120.270 118.700 -0.005 0.000 2.415 65 N HA 0.505 5.235 4.740 -0.017 0.000 0.246 65 N C -0.569 174.939 175.510 -0.004 0.000 1.078 65 N CA 0.281 53.328 53.050 -0.006 0.000 0.942 65 N CB 1.268 39.750 38.487 -0.007 0.000 1.140 65 N HN 0.715 nan 8.380 nan 0.000 0.501 69 D N 1.774 122.171 120.400 -0.005 0.000 2.324 69 D HA 0.066 4.696 4.640 -0.017 0.000 0.235 69 D C 0.451 176.747 176.300 -0.007 0.000 1.095 69 D CA 0.062 54.059 54.000 -0.005 0.000 0.871 69 D CB 0.374 41.172 40.800 -0.003 0.000 0.906 69 D HN 0.474 nan 8.370 nan 0.000 0.522 70 D N 0.273 120.668 120.400 -0.008 0.000 2.084 70 D HA -0.143 4.487 4.640 -0.017 0.000 0.194 70 D C 2.096 178.388 176.300 -0.013 0.000 0.990 70 D CA 0.544 54.539 54.000 -0.009 0.000 0.826 70 D CB 0.083 40.879 40.800 -0.007 0.000 0.971 70 D HN 0.217 nan 8.370 nan 0.000 0.453 71 L N 0.982 122.192 121.223 -0.022 0.000 2.027 71 L HA -0.045 4.285 4.340 -0.017 0.000 0.206 71 L C 2.182 179.031 176.870 -0.034 0.000 1.074 71 L CA 1.870 56.688 54.840 -0.038 0.000 0.745 71 L CB -0.764 41.266 42.059 -0.048 0.000 0.898 71 L HN -0.042 nan 8.230 nan 0.000 0.433 72 A N -0.291 122.515 122.820 -0.023 0.000 1.908 72 A HA -0.244 4.066 4.320 -0.017 0.000 0.218 72 A C 2.078 179.659 177.584 -0.005 0.000 1.181 72 A CA 2.023 54.050 52.037 -0.017 0.000 0.627 72 A CB -0.840 18.154 19.000 -0.009 0.000 0.818 72 A HN 0.634 nan 8.150 nan 0.000 0.445 73 N N -0.686 118.016 118.700 0.002 0.000 2.309 73 N HA -0.144 4.586 4.740 -0.017 0.000 0.182 73 N C 1.857 177.395 175.510 0.046 0.000 1.018 73 N CA 1.346 54.408 53.050 0.020 0.000 0.876 73 N CB -0.343 38.150 38.487 0.011 0.000 0.972 73 N HN 0.786 nan 8.380 nan 0.000 0.434 74 Q N 0.698 120.513 119.800 0.026 0.000 2.083 74 Q HA -0.041 4.289 4.340 -0.017 0.000 0.198 74 Q C 1.834 177.856 176.000 0.036 0.000 0.969 74 Q CA 0.964 56.797 55.803 0.051 0.000 0.838 74 Q CB 0.193 28.925 28.738 -0.010 0.000 0.900 74 Q HN 0.039 nan 8.270 nan 0.000 0.436 75 V N 1.356 121.253 119.914 -0.029 0.000 2.287 75 V HA -0.294 3.817 4.120 -0.017 0.000 0.248 75 V C 2.364 178.416 176.094 -0.070 0.000 1.053 75 V CA 2.232 64.484 62.300 -0.078 0.000 1.027 75 V CB -0.562 31.210 31.823 -0.084 0.000 0.646 75 V HN 0.370 nan 8.190 nan 0.000 0.447 76 K N -1.026 119.367 120.400 -0.012 0.000 2.097 76 K HA -0.238 4.072 4.320 -0.017 0.000 0.206 76 K C 2.243 178.863 176.600 0.033 0.000 1.049 76 K CA 1.818 58.108 56.287 0.006 0.000 0.933 76 K CB -0.329 32.190 32.500 0.032 0.000 0.717 76 K HN 0.556 nan 8.250 nan 0.000 0.442 77 Y N 1.413 121.687 120.300 -0.044 0.000 2.181 77 Y HA -0.189 4.351 4.550 -0.017 0.000 0.288 77 Y C 1.585 177.458 175.900 -0.044 0.000 1.146 77 Y CA 1.414 59.496 58.100 -0.030 0.000 1.164 77 Y CB -0.305 38.145 38.460 -0.017 0.000 0.982 77 Y HN -0.006 nan 8.280 nan 0.000 0.515 78 L N 0.077 121.128 121.223 -0.286 0.000 2.012 78 L HA -0.236 4.094 4.340 -0.017 0.000 0.210 78 L C 2.398 179.064 176.870 -0.339 0.000 1.073 78 L CA 2.022 56.637 54.840 -0.375 0.000 0.748 78 L CB -0.606 41.307 42.059 -0.244 0.000 0.891 78 L HN 0.269 nan 8.230 nan 0.000 0.431 79 E N -0.098 119.932 120.200 -0.284 0.000 2.153 79 E HA -0.240 4.100 4.350 -0.017 0.000 0.194 79 E C 2.027 178.577 176.600 -0.084 0.000 0.988 79 E CA 1.051 57.315 56.400 -0.227 0.000 0.811 79 E CB -0.013 29.586 29.700 -0.167 0.000 0.746 79 E HN 0.490 nan 8.360 nan 0.000 0.466 80 E N 0.227 120.365 120.200 -0.103 0.000 2.204 80 E HA -0.156 4.184 4.350 -0.017 0.000 0.194 80 E C 2.052 178.596 176.600 -0.092 0.000 0.989 80 E CA 0.726 57.091 56.400 -0.059 0.000 0.824 80 E CB 0.232 29.920 29.700 -0.019 0.000 0.756 80 E HN 0.167 nan 8.360 nan 0.000 0.477 81 Q N -0.438 119.240 119.800 -0.203 0.000 2.204 81 Q HA 0.046 4.376 4.340 -0.017 0.000 0.198 81 Q C 0.318 176.263 176.000 -0.092 0.000 0.946 81 Q CA 0.589 56.284 55.803 -0.180 0.000 0.859 81 Q CB 0.568 29.109 28.738 -0.329 0.000 0.946 81 Q HN 0.092 nan 8.270 nan 0.000 0.474 82 V N 2.519 122.381 119.914 -0.085 0.000 2.313 82 V HA 0.203 4.313 4.120 -0.017 0.000 0.278 82 V C 0.956 177.124 176.094 0.125 0.000 1.017 82 V CA -0.296 62.010 62.300 0.010 0.000 0.823 82 V CB 1.437 33.258 31.823 -0.003 0.000 1.010 82 V HN 0.118 nan 8.190 nan 0.000 0.443 83 K N 1.939 122.409 120.400 0.118 0.000 2.167 83 K HA 0.052 4.362 4.320 -0.017 0.000 0.203 83 K C 0.312 176.997 176.600 0.142 0.000 1.052 83 K CA 0.683 57.057 56.287 0.145 0.000 0.956 83 K CB 0.376 32.913 32.500 0.061 0.000 0.735 83 K HN 0.480 nan 8.250 nan 0.000 0.451 84 E N 0.778 121.043 120.200 0.108 0.000 2.055 84 E HA 0.162 4.502 4.350 -0.017 0.000 0.274 84 E C -1.414 175.242 176.600 0.092 0.000 0.949 84 E CA -0.418 55.983 56.400 0.002 0.000 0.775 84 E CB 0.527 30.223 29.700 -0.007 0.000 1.097 84 E HN 0.077 nan 8.360 nan 0.000 0.404 85 Y N 0.025 120.319 120.300 -0.010 0.000 2.588 85 Y HA 0.553 5.094 4.550 -0.016 0.000 0.343 85 Y C 0.210 176.107 175.900 -0.004 0.000 1.065 85 Y CA -1.004 57.092 58.100 -0.007 0.000 1.038 85 Y CB 1.327 39.781 38.460 -0.010 0.000 1.297 85 Y HN 0.106 nan 8.280 nan 0.000 0.467 86 D N 0.843 121.307 120.400 0.107 0.000 2.323 86 D HA 0.110 4.740 4.640 -0.017 0.000 0.218 86 D C -0.478 175.882 176.300 0.099 0.000 0.973 86 D CA 1.089 55.111 54.000 0.037 0.000 0.890 86 D CB 0.995 41.815 40.800 0.033 0.000 1.011 86 D HN 0.495 nan 8.370 nan 0.000 0.499 87 L N 0.218 121.553 121.223 0.186 0.000 2.465 87 L HA 0.372 4.702 4.340 -0.017 0.000 0.257 87 L C -1.831 175.137 176.870 0.162 0.000 0.988 87 L CA -0.701 54.233 54.840 0.157 0.000 0.827 87 L CB 2.552 44.663 42.059 0.086 0.000 1.397 87 L HN -0.341 nan 8.230 nan 0.000 0.410 88 V N 4.969 124.947 119.914 0.105 0.000 2.409 88 V HA 0.550 4.660 4.120 -0.017 0.000 0.291 88 V C -0.225 175.875 176.094 0.010 0.000 1.020 88 V CA -0.315 61.993 62.300 0.014 0.000 0.848 88 V CB 1.445 33.248 31.823 -0.034 0.000 0.990 88 V HN 0.576 nan 8.190 nan 0.000 0.430 89 I N 4.658 125.229 120.570 0.002 0.000 2.433 89 I HA 0.632 4.792 4.170 -0.017 0.000 0.292 89 I C 0.166 176.190 176.117 -0.155 0.000 1.001 89 I CA -0.169 61.142 61.300 0.017 0.000 1.119 89 I CB 2.421 40.520 38.000 0.167 0.000 1.289 89 I HN 0.778 nan 8.210 nan 0.000 0.438 90 T N 0.848 115.312 114.554 -0.150 0.000 2.906 90 T HA 0.615 4.955 4.350 -0.017 0.000 0.295 90 T C -1.100 173.509 174.700 -0.153 0.000 1.075 90 T CA -0.828 61.106 62.100 -0.276 0.000 1.005 90 T CB 2.679 71.440 68.868 -0.179 0.000 1.136 90 T HN 0.321 nan 8.240 nan 0.000 0.498 91 D N 0.493 120.791 120.400 -0.170 0.000 2.756 91 D HA 0.474 5.104 4.640 -0.017 0.000 0.226 91 D C -0.968 175.313 176.300 -0.032 0.000 1.186 91 D CA -0.413 53.575 54.000 -0.021 0.000 0.845 91 D CB 2.382 43.249 40.800 0.113 0.000 1.610 91 D HN 0.625 nan 8.370 nan 0.000 0.465 92 I N 1.595 122.163 120.570 -0.003 0.000 2.354 92 I HA 0.669 4.829 4.170 -0.017 0.000 0.286 92 I C 0.673 176.798 176.117 0.014 0.000 1.007 92 I CA -0.133 61.165 61.300 -0.003 0.000 1.167 92 I CB 1.618 39.615 38.000 -0.005 0.000 1.320 92 I HN 0.455 nan 8.210 nan 0.000 0.458 93 G N 3.264 112.073 108.800 0.015 0.000 2.337 93 G HA2 0.157 4.107 3.960 -0.017 0.000 0.298 93 G HA3 0.157 4.107 3.960 -0.017 0.000 0.298 93 G C -1.466 173.443 174.900 0.015 0.000 1.335 93 G CA -0.702 44.409 45.100 0.018 0.000 0.875 93 G HN 0.471 nan 8.290 nan 0.000 0.579 94 S N -0.897 114.809 115.700 0.009 0.000 2.580 94 S HA 0.494 4.954 4.470 -0.017 0.000 0.274 94 S C 1.852 176.438 174.600 -0.023 0.000 1.329 94 S CA 0.887 59.087 58.200 0.000 0.000 1.036 94 S CB 0.912 64.116 63.200 0.007 0.000 0.919 94 S HN 1.939 nan 8.310 nan 0.000 0.515 95 G N 3.274 112.054 108.800 -0.033 0.000 2.479 95 G HA2 -0.101 3.849 3.960 -0.017 0.000 0.220 95 G HA3 -0.101 3.849 3.960 -0.017 0.000 0.220 95 G C 1.103 175.943 174.900 -0.099 0.000 1.115 95 G CA 0.542 45.592 45.100 -0.084 0.000 0.757 95 G HN 0.717 nan 8.290 nan 0.000 0.560 96 L N -0.077 121.128 121.223 -0.031 0.000 2.395 96 L HA 0.092 4.422 4.340 -0.017 0.000 0.218 96 L C 1.590 178.456 176.870 -0.007 0.000 1.130 96 L CA -0.230 54.625 54.840 0.025 0.000 0.826 96 L CB -0.293 41.814 42.059 0.080 0.000 0.941 96 L HN 0.171 nan 8.230 nan 0.000 0.451 100 R N 2.594 123.168 120.500 0.124 0.000 2.486 100 R HA -0.017 4.313 4.340 -0.017 0.000 0.303 100 R C 0.985 177.396 176.300 0.186 0.000 0.958 100 R CA 0.307 56.497 56.100 0.151 0.000 1.077 100 R CB 0.336 30.742 30.300 0.177 0.000 0.921 100 R HN 0.056 nan 8.270 nan 0.000 0.406 101 K N 2.698 123.177 120.400 0.133 0.000 2.057 101 K HA -0.142 4.168 4.320 -0.017 0.000 0.207 101 K C 1.988 178.667 176.600 0.132 0.000 1.049 101 K CA 1.706 58.058 56.287 0.109 0.000 0.931 101 K CB -0.315 32.230 32.500 0.075 0.000 0.714 101 K HN 0.791 nan 8.250 nan 0.000 0.440 102 G N 1.256 110.164 108.800 0.180 0.000 2.433 102 G HA2 -0.276 3.674 3.960 -0.017 0.000 0.216 102 G HA3 -0.276 3.674 3.960 -0.017 0.000 0.216 102 G C 1.488 176.565 174.900 0.294 0.000 1.186 102 G CA 0.608 45.852 45.100 0.239 0.000 0.779 102 G HN 0.292 nan 8.290 nan 0.000 0.543 103 F N 1.211 121.260 119.950 0.165 0.000 2.134 103 F HA 0.060 4.576 4.527 -0.018 0.000 0.299 103 F C 2.390 178.165 175.800 -0.041 0.000 1.097 103 F CA 1.110 59.096 58.000 -0.025 0.000 1.264 103 F CB -0.147 38.825 39.000 -0.047 0.000 1.001 103 F HN 0.046 nan 8.300 nan 0.000 0.479 104 L N 0.420 121.654 121.223 0.019 0.000 2.056 104 L HA -0.219 4.111 4.340 -0.017 0.000 0.207 104 L C 2.635 179.426 176.870 -0.130 0.000 1.078 104 L CA 1.777 56.556 54.840 -0.102 0.000 0.749 104 L CB -0.836 41.246 42.059 0.039 0.000 0.901 104 L HN 0.140 nan 8.230 nan 0.000 0.433 105 K N 0.489 120.860 120.400 -0.049 0.000 2.032 105 K HA -0.263 4.047 4.320 -0.017 0.000 0.209 105 K C 2.212 178.754 176.600 -0.096 0.000 1.048 105 K CA 1.697 57.957 56.287 -0.046 0.000 0.927 105 K CB -0.195 32.310 32.500 0.008 0.000 0.712 105 K HN 0.065 nan 8.250 nan 0.000 0.441 106 L N 1.568 122.721 121.223 -0.117 0.000 1.989 106 L HA -0.174 4.156 4.340 -0.017 0.000 0.211 106 L C 2.244 178.951 176.870 -0.271 0.000 1.071 106 L CA 1.536 56.277 54.840 -0.165 0.000 0.749 106 L CB -0.902 41.052 42.059 -0.175 0.000 0.890 106 L HN 0.355 nan 8.230 nan 0.000 0.431 107 L N -0.187 120.770 121.223 -0.443 0.000 2.042 107 L HA -0.130 4.200 4.340 -0.017 0.000 0.210 107 L C 1.788 178.482 176.870 -0.293 0.000 1.076 107 L CA 1.296 55.866 54.840 -0.450 0.000 0.749 107 L CB -0.544 41.138 42.059 -0.628 0.000 0.893 107 L HN 0.256 nan 8.230 nan 0.000 0.432 111 L N 1.535 122.468 121.223 -0.484 0.000 2.191 111 L HA -0.110 4.220 4.340 -0.017 0.000 0.212 111 L C 1.627 178.238 176.870 -0.432 0.000 1.103 111 L CA 1.580 55.977 54.840 -0.738 0.000 0.769 111 L CB -0.435 41.388 42.059 -0.393 0.000 0.908 111 L HN 0.320 nan 8.230 nan 0.000 0.438 112 N N 0.285 118.856 118.700 -0.216 0.000 2.314 112 N HA -0.061 4.669 4.740 -0.017 0.000 0.200 112 N C -0.048 175.446 175.510 -0.028 0.000 1.135 112 N CA 0.058 53.058 53.050 -0.084 0.000 0.835 112 N CB -0.103 38.344 38.487 -0.066 0.000 0.989 112 N HN 0.132 nan 8.380 nan 0.000 0.478 113 N N 0.358 119.049 118.700 -0.016 0.000 2.754 113 N HA -0.191 4.539 4.740 -0.017 0.000 0.248 113 N C -0.316 175.201 175.510 0.013 0.000 1.093 113 N CA 0.773 53.855 53.050 0.053 0.000 0.699 113 N CB -1.255 37.287 38.487 0.093 0.000 1.016 113 N HN 0.626 nan 8.380 nan 0.000 0.552 114 E N -0.561 119.629 120.200 -0.016 0.000 2.472 114 E HA 0.125 4.465 4.350 -0.017 0.000 0.196 114 E C 0.048 176.644 176.600 -0.007 0.000 1.033 114 E CA 0.289 56.681 56.400 -0.013 0.000 0.886 114 E CB 0.745 30.431 29.700 -0.023 0.000 0.944 114 E HN 0.115 nan 8.360 nan 0.000 0.492 115 V N 0.891 120.800 119.914 -0.008 0.000 2.487 115 V HA 0.116 4.226 4.120 -0.017 0.000 0.298 115 V C 0.667 176.765 176.094 0.007 0.000 1.028 115 V CA -0.368 61.929 62.300 -0.005 0.000 0.860 115 V CB 1.675 33.483 31.823 -0.024 0.000 0.991 115 V HN -0.008 nan 8.190 nan 0.000 0.427 116 S N 4.076 119.784 115.700 0.013 0.000 2.441 116 S HA 0.259 4.719 4.470 -0.017 0.000 0.224 116 S C 0.763 175.373 174.600 0.018 0.000 1.043 116 S CA 0.395 58.605 58.200 0.016 0.000 0.948 116 S CB 0.136 63.346 63.200 0.017 0.000 0.810 116 S HN 0.734 nan 8.310 nan 0.000 0.504 117 R N 0.218 120.731 120.500 0.021 0.000 2.561 117 R HA 0.521 4.851 4.340 -0.017 0.000 0.266 117 R C -2.298 174.020 176.300 0.031 0.000 1.091 117 R CA -0.449 55.666 56.100 0.026 0.000 0.927 117 R CB 1.980 32.299 30.300 0.032 0.000 1.240 117 R HN 0.164 nan 8.270 nan 0.000 0.449 118 V N 5.605 125.538 119.914 0.031 0.000 2.448 118 V HA 0.517 4.627 4.120 -0.017 0.000 0.295 118 V C -0.378 175.752 176.094 0.061 0.000 1.025 118 V CA -0.744 61.583 62.300 0.045 0.000 0.859 118 V CB 1.629 33.469 31.823 0.029 0.000 0.988 118 V HN 0.567 nan 8.190 nan 0.000 0.431 119 I N 3.819 124.425 120.570 0.060 0.000 2.404 119 I HA 0.660 4.820 4.170 -0.017 0.000 0.293 119 I C 0.215 176.367 176.117 0.059 0.000 0.992 119 I CA 0.223 61.550 61.300 0.046 0.000 1.149 119 I CB 2.036 40.037 38.000 0.001 0.000 1.315 119 I HN 0.664 nan 8.210 nan 0.000 0.446 120 T N 3.125 117.722 114.554 0.072 0.000 2.896 120 T HA 0.642 4.982 4.350 -0.017 0.000 0.297 120 T C 0.853 175.566 174.700 0.021 0.000 1.108 120 T CA 0.033 62.172 62.100 0.066 0.000 1.004 120 T CB 1.647 70.609 68.868 0.155 0.000 1.159 120 T HN 0.607 nan 8.240 nan 0.000 0.499 121 A N 1.900 124.682 122.820 -0.062 0.000 1.902 121 A HA 0.298 4.608 4.320 -0.017 0.000 0.217 121 A C 0.067 177.697 177.584 0.077 0.000 1.181 121 A CA 1.502 53.540 52.037 0.002 0.000 0.623 121 A CB -0.645 18.291 19.000 -0.108 0.000 0.818 121 A HN 0.944 nan 8.150 nan 0.000 0.443 122 Y N -7.328 113.009 120.300 0.062 0.000 2.713 122 Y HA 0.557 5.097 4.550 -0.018 0.000 0.335 122 Y C -2.849 173.014 175.900 -0.063 0.000 1.222 122 Y CA -2.341 55.751 58.100 -0.013 0.000 1.061 122 Y CB 0.040 38.477 38.460 -0.038 0.000 1.314 122 Y HN -0.145 nan 8.280 nan 0.000 0.453 123 P HA -0.151 nan 4.420 nan 0.000 0.215 123 P C 0.941 178.165 177.300 -0.126 0.000 1.153 123 P CA 2.349 65.192 63.100 -0.428 0.000 0.853 123 P CB 0.153 31.253 31.700 -1.001 0.000 0.788 124 D N -1.033 119.375 120.400 0.013 0.000 2.371 124 D HA -0.139 4.491 4.640 -0.017 0.000 0.221 124 D C 1.584 177.913 176.300 0.049 0.000 0.986 124 D CA 0.626 54.652 54.000 0.042 0.000 0.899 124 D CB -0.448 40.377 40.800 0.041 0.000 0.902 124 D HN -0.033 nan 8.370 nan 0.000 0.530 125 R N 0.249 120.737 120.500 -0.020 0.000 2.091 125 R HA -0.011 4.319 4.340 -0.017 0.000 0.238 125 R C 2.414 178.811 176.300 0.162 0.000 1.136 125 R CA 0.545 56.640 56.100 -0.007 0.000 0.959 125 R CB -0.933 29.291 30.300 -0.127 0.000 0.856 125 R HN 0.354 nan 8.270 nan 0.000 0.437 126 L N 0.119 121.430 121.223 0.147 0.000 2.049 126 L HA -0.036 4.294 4.340 -0.017 0.000 0.203 126 L C 0.828 177.671 176.870 -0.044 0.000 1.074 126 L CA 0.763 55.653 54.840 0.083 0.000 0.749 126 L CB 0.014 42.194 42.059 0.201 0.000 0.907 126 L HN -0.032 nan 8.230 nan 0.000 0.439 127 V N -5.241 114.691 119.914 0.030 0.000 3.178 127 V HA 0.405 4.515 4.120 -0.017 0.000 0.302 127 V C 0.264 176.337 176.094 -0.036 0.000 1.262 127 V CA -1.058 61.203 62.300 -0.065 0.000 1.030 127 V CB 2.004 33.822 31.823 -0.009 0.000 1.074 127 V HN 0.008 nan 8.190 nan 0.000 0.438 128 R N 1.103 121.541 120.500 -0.104 0.000 2.127 128 R HA 0.413 4.743 4.340 -0.017 0.000 0.217 128 R C -0.240 175.780 176.300 -0.467 0.000 1.074 128 R CA 1.264 57.194 56.100 -0.283 0.000 0.991 128 R CB -0.084 30.024 30.300 -0.321 0.000 0.895 128 R HN 0.655 nan 8.270 nan 0.000 0.450 129 F N -1.749 118.229 119.950 0.046 0.000 2.588 129 F HA 0.499 5.027 4.527 0.002 0.000 0.314 129 F C 1.074 176.926 175.800 0.088 0.000 1.069 129 F CA -0.619 57.422 58.000 0.068 0.000 0.931 129 F CB 2.496 41.529 39.000 0.055 0.000 1.260 129 F HN 0.162 nan 8.300 nan 0.000 0.465 130 G N 1.265 110.254 108.800 0.314 0.000 2.141 130 G HA2 -0.358 3.592 3.960 -0.017 0.000 0.242 130 G HA3 -0.358 3.592 3.960 -0.017 0.000 0.242 130 G C 0.914 175.933 174.900 0.198 0.000 0.982 130 G CA 0.262 45.493 45.100 0.218 0.000 0.662 130 G HN 0.699 nan 8.290 nan 0.000 0.527 131 F N 1.400 121.402 119.950 0.087 0.000 2.147 131 F HA -0.117 4.398 4.527 -0.019 0.000 0.301 131 F C 2.330 178.170 175.800 0.066 0.000 1.084 131 F CA 2.787 60.828 58.000 0.068 0.000 1.268 131 F CB 0.077 39.106 39.000 0.048 0.000 1.009 131 F HN 0.361 nan 8.300 nan 0.000 0.486 132 E N 0.405 120.710 120.200 0.175 0.000 2.106 132 E HA -0.162 4.178 4.350 -0.017 0.000 0.192 132 E C 2.217 178.819 176.600 0.003 0.000 0.984 132 E CA 1.611 58.062 56.400 0.086 0.000 0.806 132 E CB -0.371 29.402 29.700 0.122 0.000 0.750 132 E HN 0.493 nan 8.360 nan 0.000 0.458 133 I N 0.462 121.046 120.570 0.023 0.000 2.179 133 I HA -0.275 3.885 4.170 -0.017 0.000 0.242 133 I C 2.067 178.154 176.117 -0.049 0.000 1.088 133 I CA 0.992 62.296 61.300 0.007 0.000 1.357 133 I CB -0.253 37.771 38.000 0.040 0.000 1.051 133 I HN 0.100 nan 8.210 nan 0.000 0.409 134 L N 0.228 121.388 121.223 -0.104 0.000 2.079 134 L HA -0.234 4.096 4.340 -0.017 0.000 0.210 134 L C 2.476 179.212 176.870 -0.223 0.000 1.081 134 L CA 1.530 56.262 54.840 -0.179 0.000 0.752 134 L CB -0.697 41.207 42.059 -0.258 0.000 0.896 134 L HN 0.298 nan 8.230 nan 0.000 0.433 135 E N -0.350 119.678 120.200 -0.287 0.000 2.106 135 E HA -0.190 4.150 4.350 -0.017 0.000 0.192 135 E C 2.148 178.697 176.600 -0.086 0.000 0.984 135 E CA 0.761 57.037 56.400 -0.206 0.000 0.806 135 E CB 0.039 29.639 29.700 -0.168 0.000 0.750 135 E HN 0.422 nan 8.360 nan 0.000 0.458 136 E N 0.499 120.665 120.200 -0.057 0.000 2.072 136 E HA -0.135 4.205 4.350 -0.017 0.000 0.191 136 E C 2.356 178.953 176.600 -0.006 0.000 0.985 136 E CA 0.674 57.062 56.400 -0.020 0.000 0.801 136 E CB -0.212 29.485 29.700 -0.006 0.000 0.750 136 E HN 0.119 nan 8.360 nan 0.000 0.452 137 V N 1.034 120.943 119.914 -0.008 0.000 2.287 137 V HA -0.310 3.800 4.120 -0.017 0.000 0.248 137 V C 2.622 178.763 176.094 0.077 0.000 1.053 137 V CA 1.759 64.084 62.300 0.042 0.000 1.027 137 V CB -0.674 31.139 31.823 -0.017 0.000 0.646 137 V HN 0.312 nan 8.190 nan 0.000 0.447 138 C N -0.436 118.861 119.300 -0.005 0.000 2.429 138 C HA -0.165 4.285 4.460 -0.017 0.000 0.277 138 C C 2.801 177.806 174.990 0.025 0.000 1.262 138 C CA 1.418 60.438 59.018 0.003 0.000 1.733 138 C CB -0.921 26.787 27.740 -0.053 0.000 2.010 138 C HN 0.611 nan 8.230 nan 0.000 0.483 139 K N 1.242 121.643 120.400 0.001 0.000 2.032 139 K HA -0.147 4.163 4.320 -0.017 0.000 0.209 139 K C 2.030 178.617 176.600 -0.021 0.000 1.048 139 K CA 1.732 58.016 56.287 -0.006 0.000 0.927 139 K CB -0.314 32.179 32.500 -0.010 0.000 0.712 139 K HN 0.403 nan 8.250 nan 0.000 0.441 140 A N 0.113 122.913 122.820 -0.032 0.000 2.121 140 A HA -0.114 4.196 4.320 -0.017 0.000 0.218 140 A C 0.966 178.384 177.584 -0.276 0.000 1.154 140 A CA 1.052 53.008 52.037 -0.135 0.000 0.679 140 A CB -0.340 18.573 19.000 -0.145 0.000 0.795 140 A HN 0.416 nan 8.150 nan 0.000 0.458 141 H N -0.387 118.664 119.070 -0.032 0.000 2.475 141 H HA 0.127 4.672 4.556 -0.018 0.000 0.276 141 H C -0.210 175.102 175.328 -0.028 0.000 1.126 141 H CA -0.175 55.853 56.048 -0.032 0.000 1.023 141 H CB 0.103 29.840 29.762 -0.042 0.000 1.669 141 H HN 0.464 nan 8.280 nan 0.000 0.573 142 N N 0.392 119.113 118.700 0.035 0.000 2.735 142 N HA -0.183 4.547 4.740 -0.017 0.000 0.248 142 N C -0.353 175.173 175.510 0.028 0.000 1.083 142 N CA 0.617 53.679 53.050 0.020 0.000 0.703 142 N CB -1.866 36.629 38.487 0.013 0.000 1.005 142 N HN 0.348 nan 8.380 nan 0.000 0.550 143 C N 0.532 119.850 119.300 0.030 0.000 2.563 143 C HA 0.579 5.029 4.460 -0.017 0.000 0.314 143 C C -0.116 174.878 174.990 0.007 0.000 1.199 143 C CA -0.675 58.353 59.018 0.018 0.000 1.564 143 C CB 1.689 29.436 27.740 0.013 0.000 2.173 143 C HN 0.413 nan 8.230 nan 0.000 0.485 144 E N 4.596 124.801 120.200 0.008 0.000 2.210 144 E HA 0.586 4.926 4.350 -0.017 0.000 0.266 144 E C -1.429 175.181 176.600 0.017 0.000 0.883 144 E CA -0.496 55.912 56.400 0.013 0.000 0.761 144 E CB 1.243 30.957 29.700 0.023 0.000 1.156 144 E HN 0.710 nan 8.360 nan 0.000 0.412 145 I N 4.046 124.627 120.570 0.019 0.000 2.331 145 I HA 0.201 4.361 4.170 -0.017 0.000 0.292 145 I C -0.591 175.591 176.117 0.108 0.000 0.998 145 I CA -0.774 60.558 61.300 0.053 0.000 1.267 145 I CB 1.604 39.621 38.000 0.029 0.000 1.386 145 I HN 0.343 nan 8.210 nan 0.000 0.476 146 V N 7.199 127.175 119.914 0.104 0.000 2.398 146 V HA 0.391 4.501 4.120 -0.017 0.000 0.286 146 V C -0.101 176.065 176.094 0.120 0.000 1.026 146 V CA -0.759 61.602 62.300 0.101 0.000 0.868 146 V CB 1.692 33.553 31.823 0.063 0.000 0.982 146 V HN 0.501 nan 8.190 nan 0.000 0.443 147 V N 4.149 124.140 119.914 0.128 0.000 2.459 147 V HA 0.515 4.625 4.120 -0.017 0.000 0.295 147 V C 0.679 176.834 176.094 0.103 0.000 1.029 147 V CA -0.497 61.873 62.300 0.117 0.000 0.874 147 V CB 1.474 33.356 31.823 0.099 0.000 0.985 147 V HN 0.691 nan 8.190 nan 0.000 0.438 148 L N 1.929 123.222 121.223 0.117 0.000 2.291 148 L HA 0.177 4.507 4.340 -0.017 0.000 0.214 148 L C 1.046 178.009 176.870 0.155 0.000 1.120 148 L CA 0.968 55.885 54.840 0.130 0.000 0.799 148 L CB -0.108 42.051 42.059 0.166 0.000 0.925 148 L HN 0.854 nan 8.230 nan 0.000 0.446 149 N N -0.718 118.085 118.700 0.172 0.000 2.249 149 N HA 0.096 4.826 4.740 -0.017 0.000 0.296 149 N C 0.248 175.810 175.510 0.086 0.000 1.051 149 N CA -0.325 52.799 53.050 0.124 0.000 0.815 149 N CB 1.978 40.539 38.487 0.123 0.000 1.487 149 N HN -0.091 nan 8.380 nan 0.000 0.475 150 Q N 1.066 120.887 119.800 0.034 0.000 2.124 150 Q HA -0.037 4.293 4.340 -0.017 0.000 0.202 150 Q C -0.324 175.650 176.000 -0.042 0.000 0.977 150 Q CA 1.366 57.165 55.803 -0.005 0.000 0.850 150 Q CB 0.140 28.875 28.738 -0.005 0.000 0.901 150 Q HN 0.614 nan 8.270 nan 0.000 0.429 151 E N 1.485 121.654 120.200 -0.053 0.000 2.227 151 E HA 0.087 4.427 4.350 -0.017 0.000 0.282 151 E C -0.845 175.636 176.600 -0.198 0.000 1.015 151 E CA -0.447 55.888 56.400 -0.109 0.000 0.823 151 E CB 0.845 30.479 29.700 -0.110 0.000 1.081 151 E HN 0.026 nan 8.360 nan 0.000 0.396 152 D N 2.728 122.982 120.400 -0.243 0.000 2.455 152 D HA 0.007 4.637 4.640 -0.017 0.000 0.241 152 D C 0.193 176.063 176.300 -0.716 0.000 1.138 152 D CA 0.397 54.096 54.000 -0.502 0.000 0.877 152 D CB 0.758 41.432 40.800 -0.211 0.000 1.187 152 D HN 0.122 nan 8.370 nan 0.000 0.451 153 K N 1.257 120.830 120.400 -1.378 0.000 2.861 153 K HA 0.118 4.428 4.320 -0.017 0.000 0.210 153 K C -0.409 175.930 176.600 -0.435 0.000 1.112 153 K CA -0.334 55.497 56.287 -0.760 0.000 1.076 153 K CB 0.008 32.128 32.500 -0.635 0.000 0.853 153 K HN 0.312 nan 8.250 nan 0.000 0.463 154 T N 3.386 117.765 114.554 -0.292 0.000 2.905 154 T HA 0.037 4.377 4.350 -0.017 0.000 0.299 154 T C -2.201 172.468 174.700 -0.051 0.000 1.024 154 T CA -0.620 61.449 62.100 -0.051 0.000 1.151 154 T CB -0.009 68.835 68.868 -0.041 0.000 0.987 154 T HN 0.084 nan 8.240 nan 0.000 0.535 155 P HA 0.133 nan 4.420 nan 0.000 0.269 155 P C 0.956 178.242 177.300 -0.024 0.000 1.209 155 P CA -0.427 62.662 63.100 -0.019 0.000 0.776 155 P CB 0.634 32.333 31.700 -0.001 0.000 0.876 156 E N 1.846 122.029 120.200 -0.029 0.000 2.058 156 E HA -0.302 4.038 4.350 -0.017 0.000 0.194 156 E C 1.598 178.186 176.600 -0.020 0.000 0.997 156 E CA 1.380 57.764 56.400 -0.028 0.000 0.801 156 E CB -0.100 29.584 29.700 -0.028 0.000 0.746 156 E HN 0.584 nan 8.360 nan 0.000 0.450 157 E N 0.315 120.506 120.200 -0.014 0.000 2.118 157 E HA -0.294 4.046 4.350 -0.017 0.000 0.195 157 E C 2.032 178.628 176.600 -0.006 0.000 0.992 157 E CA 1.518 57.912 56.400 -0.009 0.000 0.804 157 E CB -0.072 29.624 29.700 -0.007 0.000 0.741 157 E HN 0.423 nan 8.360 nan 0.000 0.458 158 E N 0.214 120.411 120.200 -0.005 0.000 2.046 158 E HA -0.168 4.172 4.350 -0.017 0.000 0.190 158 E C 2.306 178.901 176.600 -0.008 0.000 0.982 158 E CA 0.763 57.162 56.400 -0.001 0.000 0.800 158 E CB -0.064 29.641 29.700 0.008 0.000 0.756 158 E HN 0.310 nan 8.360 nan 0.000 0.449 159 L N 0.448 121.660 121.223 -0.017 0.000 2.083 159 L HA -0.164 4.166 4.340 -0.017 0.000 0.209 159 L C 2.526 179.386 176.870 -0.016 0.000 1.083 159 L CA 0.683 55.507 54.840 -0.026 0.000 0.752 159 L CB -0.261 41.776 42.059 -0.037 0.000 0.899 159 L HN 0.112 nan 8.230 nan 0.000 0.433 160 V N -0.254 119.652 119.914 -0.013 0.000 2.358 160 V HA -0.269 3.841 4.120 -0.017 0.000 0.246 160 V C 2.481 178.575 176.094 0.001 0.000 1.047 160 V CA 1.888 64.183 62.300 -0.008 0.000 1.035 160 V CB -0.405 31.412 31.823 -0.010 0.000 0.658 160 V HN 0.508 nan 8.190 nan 0.000 0.452 161 E N 0.053 120.255 120.200 0.002 0.000 2.077 161 E HA -0.273 4.067 4.350 -0.017 0.000 0.193 161 E C 1.823 178.435 176.600 0.020 0.000 0.989 161 E CA 1.645 58.051 56.400 0.010 0.000 0.800 161 E CB -0.057 29.648 29.700 0.008 0.000 0.746 161 E HN 0.573 nan 8.360 nan 0.000 0.452 162 D N 0.469 120.879 120.400 0.016 0.000 2.117 162 D HA -0.147 4.483 4.640 -0.017 0.000 0.198 162 D C 1.945 178.279 176.300 0.056 0.000 0.982 162 D CA 0.523 54.542 54.000 0.032 0.000 0.828 162 D CB -0.280 40.522 40.800 0.004 0.000 0.967 162 D HN 0.167 nan 8.370 nan 0.000 0.464 163 L N 0.965 122.210 121.223 0.035 0.000 2.042 163 L HA -0.095 4.235 4.340 -0.017 0.000 0.210 163 L C 2.113 179.010 176.870 0.045 0.000 1.076 163 L CA 1.691 56.556 54.840 0.041 0.000 0.749 163 L CB -0.932 41.134 42.059 0.012 0.000 0.893 163 L HN -0.017 nan 8.230 nan 0.000 0.432 164 A N -1.835 121.004 122.820 0.032 0.000 1.902 164 A HA -0.217 4.093 4.320 -0.017 0.000 0.217 164 A C 2.256 179.871 177.584 0.052 0.000 1.181 164 A CA 2.307 54.362 52.037 0.031 0.000 0.623 164 A CB -1.159 17.852 19.000 0.018 0.000 0.818 164 A HN 0.504 nan 8.150 nan 0.000 0.443 165 T N 0.347 114.938 114.554 0.061 0.000 2.708 165 T HA -0.120 4.220 4.350 -0.017 0.000 0.266 165 T C 1.797 176.566 174.700 0.115 0.000 1.037 165 T CA 1.610 63.756 62.100 0.077 0.000 1.146 165 T CB -0.422 68.490 68.868 0.073 0.000 0.865 165 T HN 0.431 nan 8.240 nan 0.000 0.435 166 I N 0.614 121.274 120.570 0.150 0.000 2.179 166 I HA -0.133 4.027 4.170 -0.017 0.000 0.242 166 I C 2.279 178.559 176.117 0.272 0.000 1.088 166 I CA 1.164 62.606 61.300 0.237 0.000 1.357 166 I CB -0.386 37.764 38.000 0.251 0.000 1.051 166 I HN 0.184 nan 8.210 nan 0.000 0.409 167 L N -0.231 121.082 121.223 0.149 0.000 2.046 167 L HA -0.209 4.121 4.340 -0.017 0.000 0.208 167 L C 2.588 179.538 176.870 0.134 0.000 1.077 167 L CA 1.027 55.933 54.840 0.110 0.000 0.747 167 L CB -0.599 41.476 42.059 0.028 0.000 0.896 167 L HN 0.086 nan 8.230 nan 0.000 0.432 168 V N -0.967 119.009 119.914 0.104 0.000 2.343 168 V HA -0.319 3.791 4.120 -0.017 0.000 0.247 168 V C 2.714 178.875 176.094 0.112 0.000 1.051 168 V CA 2.048 64.402 62.300 0.090 0.000 1.036 168 V CB -0.347 31.515 31.823 0.065 0.000 0.654 168 V HN 0.497 nan 8.190 nan 0.000 0.451 169 S N -0.595 115.179 115.700 0.123 0.000 2.356 169 S HA -0.187 4.273 4.470 -0.017 0.000 0.223 169 S C 1.898 176.518 174.600 0.033 0.000 1.032 169 S CA 1.750 59.987 58.200 0.062 0.000 1.005 169 S CB -0.431 62.786 63.200 0.027 0.000 0.867 169 S HN 0.501 nan 8.310 nan 0.000 0.449 170 F N 2.226 122.196 119.950 0.033 0.000 2.134 170 F HA -0.075 4.446 4.527 -0.011 0.000 0.299 170 F C 3.009 178.854 175.800 0.075 0.000 1.097 170 F CA 1.466 59.488 58.000 0.038 0.000 1.264 170 F CB -0.579 38.434 39.000 0.021 0.000 1.001 170 F HN 0.403 nan 8.300 nan 0.000 0.479 171 S N -0.239 115.611 115.700 0.250 0.000 2.382 171 S HA -0.107 4.353 4.470 -0.017 0.000 0.228 171 S C 2.386 177.193 174.600 0.346 0.000 1.027 171 S CA 1.100 59.449 58.200 0.247 0.000 0.991 171 S CB -1.381 61.856 63.200 0.063 0.000 0.823 171 S HN 0.353 nan 8.310 nan 0.000 0.469 172 G N 2.015 110.948 108.800 0.221 0.000 2.446 172 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.217 172 G HA3 -0.173 3.777 3.960 -0.017 0.000 0.217 172 G C 1.567 176.554 174.900 0.146 0.000 1.168 172 G CA 0.879 46.088 45.100 0.182 0.000 0.771 172 G HN 0.591 nan 8.290 nan 0.000 0.551 173 K N -0.094 120.352 120.400 0.076 0.000 2.057 173 K HA 0.106 4.416 4.320 -0.017 0.000 0.206 173 K C 2.537 179.179 176.600 0.070 0.000 1.050 173 K CA 0.659 56.958 56.287 0.020 0.000 0.935 173 K CB -0.293 32.157 32.500 -0.083 0.000 0.715 173 K HN 0.260 nan 8.250 nan 0.000 0.439 174 L N 0.152 121.471 121.223 0.159 0.000 2.046 174 L HA -0.215 4.115 4.340 -0.017 0.000 0.208 174 L C 2.656 179.617 176.870 0.152 0.000 1.077 174 L CA 1.349 56.299 54.840 0.184 0.000 0.747 174 L CB -0.564 41.657 42.059 0.270 0.000 0.896 174 L HN 0.284 nan 8.230 nan 0.000 0.432 175 H N 0.170 119.290 119.070 0.083 0.000 2.321 175 H HA -0.026 4.521 4.556 -0.016 0.000 0.300 175 H C 1.428 176.704 175.328 -0.086 0.000 1.087 175 H CA 0.660 56.627 56.048 -0.135 0.000 1.319 175 H CB -0.578 29.027 29.762 -0.262 0.000 1.379 175 H HN 0.206 nan 8.280 nan 0.000 0.501 179 S N 0.151 115.870 115.700 0.031 0.000 2.545 179 S HA 0.163 4.623 4.470 -0.017 0.000 0.275 179 S C 1.117 175.781 174.600 0.107 0.000 1.299 179 S CA -0.149 58.091 58.200 0.067 0.000 1.048 179 S CB 1.281 64.534 63.200 0.089 0.000 0.938 179 S HN 0.307 nan 8.310 nan 0.000 0.496 180 Q N 2.204 122.055 119.800 0.085 0.000 2.500 180 Q HA 0.023 4.353 4.340 -0.017 0.000 0.213 180 Q C 1.227 177.294 176.000 0.112 0.000 0.974 180 Q CA 0.596 56.458 55.803 0.097 0.000 0.918 180 Q CB 0.115 28.891 28.738 0.063 0.000 0.980 180 Q HN 0.574 nan 8.270 nan 0.000 0.505 181 K N -0.348 120.120 120.400 0.113 0.000 2.432 181 K HA -0.119 4.191 4.320 -0.017 0.000 0.196 181 K C 1.468 178.144 176.600 0.127 0.000 1.038 181 K CA 0.417 56.763 56.287 0.097 0.000 0.986 181 K CB -0.086 32.462 32.500 0.079 0.000 0.782 181 K HN 0.333 nan 8.250 nan 0.000 0.485 182 Y N 2.752 123.089 120.300 0.062 0.000 2.151 182 Y HA -0.256 4.281 4.550 -0.020 0.000 0.284 182 Y C 1.999 177.928 175.900 0.049 0.000 1.166 182 Y CA 1.713 59.856 58.100 0.072 0.000 1.163 182 Y CB 0.139 38.658 38.460 0.098 0.000 0.974 182 Y HN 0.014 nan 8.280 nan 0.000 0.511 183 E N 0.563 120.811 120.200 0.080 0.000 2.150 183 E HA -0.159 4.181 4.350 -0.017 0.000 0.193 183 E C 2.020 178.559 176.600 -0.101 0.000 0.985 183 E CA 1.249 57.628 56.400 -0.035 0.000 0.814 183 E CB -0.134 29.623 29.700 0.095 0.000 0.752 183 E HN 0.603 nan 8.360 nan 0.000 0.466 184 K N 0.261 120.629 120.400 -0.053 0.000 2.057 184 K HA -0.059 4.251 4.320 -0.017 0.000 0.206 184 K C 2.220 178.765 176.600 -0.091 0.000 1.050 184 K CA 0.989 57.243 56.287 -0.054 0.000 0.935 184 K CB -0.017 32.469 32.500 -0.024 0.000 0.715 184 K HN -0.059 nan 8.250 nan 0.000 0.439 185 V N 1.937 121.780 119.914 -0.118 0.000 2.358 185 V HA -0.229 3.881 4.120 -0.017 0.000 0.246 185 V C 2.357 178.346 176.094 -0.174 0.000 1.047 185 V CA 1.549 63.777 62.300 -0.121 0.000 1.035 185 V CB -0.392 31.392 31.823 -0.066 0.000 0.658 185 V HN 0.309 nan 8.190 nan 0.000 0.452 186 K N 0.815 121.021 120.400 -0.323 0.000 2.032 186 K HA -0.303 4.007 4.320 -0.017 0.000 0.209 186 K C 2.275 178.781 176.600 -0.157 0.000 1.048 186 K CA 2.268 58.374 56.287 -0.302 0.000 0.927 186 K CB -0.170 32.033 32.500 -0.495 0.000 0.712 186 K HN 0.406 nan 8.250 nan 0.000 0.441 187 K N 0.727 121.047 120.400 -0.133 0.000 2.103 187 K HA -0.185 4.125 4.320 -0.017 0.000 0.207 187 K C 2.118 178.680 176.600 -0.063 0.000 1.048 187 K CA 1.828 58.068 56.287 -0.078 0.000 0.930 187 K CB -0.718 31.745 32.500 -0.061 0.000 0.716 187 K HN 0.292 nan 8.250 nan 0.000 0.444 188 C N 0.159 119.418 119.300 -0.069 0.000 2.453 188 C HA 0.127 4.577 4.460 -0.017 0.000 0.277 188 C C 2.766 177.729 174.990 -0.046 0.000 1.262 188 C CA 1.045 60.031 59.018 -0.054 0.000 1.718 188 C CB -1.284 26.421 27.740 -0.059 0.000 2.031 188 C HN 0.649 nan 8.230 nan 0.000 0.480 189 A N 0.134 122.923 122.820 -0.051 0.000 1.908 189 A HA -0.214 4.096 4.320 -0.017 0.000 0.218 189 A C 2.007 179.573 177.584 -0.031 0.000 1.181 189 A CA 2.283 54.299 52.037 -0.035 0.000 0.627 189 A CB -0.856 18.123 19.000 -0.035 0.000 0.818 189 A HN 0.739 nan 8.150 nan 0.000 0.445 190 E N 0.184 120.361 120.200 -0.039 0.000 2.058 190 E HA -0.203 4.137 4.350 -0.017 0.000 0.194 190 E C 1.905 178.491 176.600 -0.024 0.000 0.997 190 E CA 1.687 58.069 56.400 -0.029 0.000 0.801 190 E CB -0.232 29.448 29.700 -0.033 0.000 0.746 190 E HN 0.521 nan 8.360 nan 0.000 0.450 191 E N 0.235 120.419 120.200 -0.027 0.000 2.097 191 E HA -0.179 4.161 4.350 -0.017 0.000 0.196 191 E C 2.239 178.827 176.600 -0.020 0.000 1.000 191 E CA 1.079 57.465 56.400 -0.023 0.000 0.804 191 E CB -0.276 29.409 29.700 -0.025 0.000 0.740 191 E HN 0.412 nan 8.360 nan 0.000 0.454 192 L N 0.336 121.547 121.223 -0.020 0.000 2.217 192 L HA -0.085 4.245 4.340 -0.017 0.000 0.211 192 L C 2.260 179.123 176.870 -0.012 0.000 1.107 192 L CA 0.779 55.609 54.840 -0.016 0.000 0.783 192 L CB -0.179 41.871 42.059 -0.015 0.000 0.919 192 L HN -0.012 nan 8.230 nan 0.000 0.442 193 K N -0.265 120.128 120.400 -0.012 0.000 2.486 193 K HA 0.019 4.329 4.320 -0.017 0.000 0.194 193 K C 0.571 177.165 176.600 -0.009 0.000 1.033 193 K CA 0.091 56.373 56.287 -0.009 0.000 1.004 193 K CB 0.078 32.573 32.500 -0.008 0.000 0.798 193 K HN 0.392 nan 8.250 nan 0.000 0.495 194 N N 0.000 118.693 118.700 -0.011 0.000 1.763 194 N HA 0.000 4.730 4.740 -0.017 0.000 0.220 194 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 194 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667