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 1pvh_1_D DATA FIRST_RESID 12 DATA SEQUENCE cAIRHPcHNN LMNQIRSQLA QLNGSANALF ILYYTAQGEP FPNNLDKLcG DATA SEQUENCE PNVTDFPPFH ANGTEKAKLV ELYRIVVYLG TSLGNITRDQ KILNPSALSL DATA SEQUENCE HSKLNATADI LRGLLSNVLc RLcSKYHVGH VDVTYGPDTS GKDVFQKKKL DATA SEQUENCE GcQLLGKYKQ IIAVLAQAF 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 12 c HA 0.000 nan 4.570 nan 0.000 0.325 12 c C 0.000 174.105 174.090 0.025 0.000 1.270 12 c CA 0.000 56.352 56.329 0.038 0.000 1.963 12 c CB 0.000 42.534 42.510 0.040 0.000 2.134 13 A N 0.873 123.703 122.820 0.017 0.000 2.018 13 A HA -0.145 4.175 4.320 0.000 0.000 0.263 13 A C -0.400 177.178 177.584 -0.009 0.000 1.361 13 A CA 0.900 52.940 52.037 0.005 0.000 0.737 13 A CB -1.692 17.313 19.000 0.008 0.000 1.189 13 A HN 0.609 nan 8.150 nan 0.000 0.304 14 I N 0.953 121.511 120.570 -0.020 0.000 2.945 14 I HA 0.388 4.558 4.170 0.000 0.000 0.292 14 I C 1.774 177.852 176.117 -0.063 0.000 1.093 14 I CA 0.597 61.863 61.300 -0.057 0.000 1.336 14 I CB 0.726 38.694 38.000 -0.052 0.000 1.435 14 I HN 0.684 nan 8.210 nan 0.000 0.593 15 R N 4.136 124.557 120.500 -0.131 0.000 2.572 15 R HA 0.304 4.644 4.340 0.000 0.000 0.370 15 R C -0.805 175.510 176.300 0.024 0.000 1.005 15 R CA -0.201 55.868 56.100 -0.050 0.000 1.146 15 R CB 0.116 30.409 30.300 -0.011 0.000 1.390 15 R HN 0.879 nan 8.270 nan 0.000 0.553 16 H N -1.897 117.184 119.070 0.019 0.000 2.906 16 H HA 0.166 4.722 4.556 0.000 0.000 0.265 16 H C -3.222 172.122 175.328 0.026 0.000 1.278 16 H CA -1.404 54.656 56.048 0.019 0.000 1.549 16 H CB -0.157 29.615 29.762 0.018 0.000 1.908 16 H HN -0.152 nan 8.280 nan 0.000 0.494 17 P HA -0.080 nan 4.420 nan 0.000 0.257 17 P C 0.178 177.553 177.300 0.125 0.000 1.144 17 P CA 0.371 63.542 63.100 0.119 0.000 0.761 17 P CB 0.094 31.864 31.700 0.118 0.000 0.734 18 c N 2.938 121.569 118.600 0.052 0.000 2.700 18 c HA 0.050 4.620 4.570 0.000 0.000 0.397 18 c C 1.348 175.512 174.090 0.124 0.000 1.301 18 c CA -0.037 56.328 56.329 0.061 0.000 2.219 18 c CB -0.964 41.563 42.510 0.030 0.000 2.699 18 c HN 0.619 nan 8.230 nan 0.000 0.669 19 H N 2.471 121.563 119.070 0.036 0.000 2.836 19 H HA 0.093 4.649 4.556 0.000 0.000 0.368 19 H C 1.213 176.552 175.328 0.018 0.000 1.164 19 H CA 0.740 56.809 56.048 0.035 0.000 1.425 19 H CB 0.626 30.407 29.762 0.032 0.000 1.414 19 H HN 0.718 nan 8.280 nan 0.000 0.614 20 N N 1.832 120.170 118.700 -0.604 0.000 2.251 20 N HA -0.047 4.693 4.740 0.000 0.000 0.217 20 N C -0.264 175.001 175.510 -0.408 0.000 1.124 20 N CA -0.025 52.791 53.050 -0.391 0.000 0.843 20 N CB -0.025 38.309 38.487 -0.256 0.000 1.024 20 N HN 0.480 nan 8.380 nan 0.000 0.501 21 N N 0.023 118.401 118.700 -0.536 0.000 2.451 21 N HA 0.189 4.929 4.740 0.000 0.000 0.271 21 N C 0.502 176.053 175.510 0.069 0.000 1.410 21 N CA -0.264 52.699 53.050 -0.145 0.000 0.884 21 N CB 0.103 38.570 38.487 -0.032 0.000 1.332 21 N HN -0.092 nan 8.380 nan 0.000 0.498 22 L N 0.509 121.760 121.223 0.047 0.000 1.990 22 L HA -0.085 4.255 4.340 0.000 0.000 0.213 22 L C 2.008 178.908 176.870 0.050 0.000 1.072 22 L CA 1.584 56.470 54.840 0.078 0.000 0.755 22 L CB -0.631 41.453 42.059 0.041 0.000 0.889 22 L HN 0.393 nan 8.230 nan 0.000 0.432 23 M N -0.917 118.706 119.600 0.039 0.000 2.149 23 M HA -0.184 4.296 4.480 0.000 0.000 0.261 23 M C 1.946 178.275 176.300 0.048 0.000 1.064 23 M CA 1.290 56.621 55.300 0.052 0.000 1.102 23 M CB -1.364 31.284 32.600 0.080 0.000 1.369 23 M HN 0.337 nan 8.290 nan 0.000 0.408 24 N N 0.091 118.821 118.700 0.050 0.000 2.331 24 N HA -0.109 4.631 4.740 0.000 0.000 0.180 24 N C 1.737 177.272 175.510 0.041 0.000 1.019 24 N CA 0.929 54.008 53.050 0.049 0.000 0.881 24 N CB -0.101 38.417 38.487 0.051 0.000 0.972 24 N HN 0.548 nan 8.380 nan 0.000 0.435 25 Q N 0.366 120.197 119.800 0.051 0.000 2.096 25 Q HA -0.015 4.325 4.340 0.000 0.000 0.197 25 Q C 2.217 178.215 176.000 -0.003 0.000 0.964 25 Q CA 0.882 56.705 55.803 0.033 0.000 0.838 25 Q CB -0.065 28.704 28.738 0.052 0.000 0.906 25 Q HN 0.488 nan 8.270 nan 0.000 0.444 26 I N -1.490 119.066 120.570 -0.023 0.000 2.493 26 I HA -0.196 3.974 4.170 0.000 0.000 0.254 26 I C 2.283 178.346 176.117 -0.090 0.000 1.160 26 I CA 1.238 62.488 61.300 -0.083 0.000 1.445 26 I CB -0.091 37.817 38.000 -0.154 0.000 1.086 26 I HN -0.042 nan 8.210 nan 0.000 0.433 27 R N 0.886 121.361 120.500 -0.042 0.000 2.073 27 R HA -0.097 4.243 4.340 0.000 0.000 0.234 27 R C 2.435 178.731 176.300 -0.007 0.000 1.134 27 R CA 1.801 57.895 56.100 -0.009 0.000 0.952 27 R CB -0.226 30.096 30.300 0.037 0.000 0.850 27 R HN 0.438 nan 8.270 nan 0.000 0.433 28 S N 0.554 116.253 115.700 -0.002 0.000 2.382 28 S HA -0.168 4.302 4.470 0.000 0.000 0.228 28 S C 1.755 176.348 174.600 -0.011 0.000 1.027 28 S CA 1.203 59.403 58.200 -0.001 0.000 0.991 28 S CB -0.081 63.121 63.200 0.004 0.000 0.823 28 S HN 0.421 nan 8.310 nan 0.000 0.469 29 Q N 0.424 120.209 119.800 -0.025 0.000 2.079 29 Q HA 0.029 4.369 4.340 0.000 0.000 0.200 29 Q C 2.170 178.152 176.000 -0.029 0.000 0.974 29 Q CA 0.935 56.720 55.803 -0.030 0.000 0.840 29 Q CB -0.310 28.399 28.738 -0.047 0.000 0.898 29 Q HN 0.466 nan 8.270 nan 0.000 0.430 30 L N 0.289 121.483 121.223 -0.047 0.000 2.027 30 L HA -0.165 4.175 4.340 0.000 0.000 0.206 30 L C 2.565 179.425 176.870 -0.016 0.000 1.074 30 L CA 0.954 55.769 54.840 -0.041 0.000 0.745 30 L CB -0.624 41.398 42.059 -0.062 0.000 0.898 30 L HN 0.210 nan 8.230 nan 0.000 0.433 31 A N -0.474 122.341 122.820 -0.009 0.000 1.883 31 A HA -0.311 4.009 4.320 0.000 0.000 0.217 31 A C 2.259 179.841 177.584 -0.003 0.000 1.186 31 A CA 2.022 54.057 52.037 -0.003 0.000 0.624 31 A CB -0.665 18.337 19.000 0.003 0.000 0.822 31 A HN 0.499 nan 8.150 nan 0.000 0.444 32 Q N -1.141 118.659 119.800 0.000 0.000 2.096 32 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 32 Q C 1.904 177.915 176.000 0.019 0.000 0.982 32 Q CA 1.476 57.283 55.803 0.007 0.000 0.850 32 Q CB -0.171 28.570 28.738 0.005 0.000 0.901 32 Q HN 0.464 nan 8.270 nan 0.000 0.422 33 L N 1.290 122.530 121.223 0.030 0.000 1.976 33 L HA -0.183 4.157 4.340 0.000 0.000 0.209 33 L C 2.127 179.008 176.870 0.019 0.000 1.071 33 L CA 1.986 56.873 54.840 0.078 0.000 0.746 33 L CB -1.600 40.531 42.059 0.120 0.000 0.890 33 L HN 0.411 nan 8.230 nan 0.000 0.432 34 N N -0.674 118.007 118.700 -0.032 0.000 2.137 34 N HA -0.182 4.558 4.740 0.000 0.000 0.190 34 N C 1.614 177.086 175.510 -0.063 0.000 1.017 34 N CA 1.090 54.089 53.050 -0.085 0.000 0.859 34 N CB -0.079 38.370 38.487 -0.062 0.000 1.002 34 N HN 0.408 nan 8.380 nan 0.000 0.428 35 G N -1.009 107.775 108.800 -0.026 0.000 2.920 35 G HA2 -0.057 3.903 3.960 0.000 0.000 0.208 35 G HA3 -0.057 3.903 3.960 0.000 0.000 0.208 35 G C 0.980 175.877 174.900 -0.005 0.000 1.159 35 G CA 0.698 45.788 45.100 -0.016 0.000 0.784 35 G HN 0.455 nan 8.290 nan 0.000 0.535 36 S N -1.789 113.914 115.700 0.005 0.000 2.787 36 S HA 0.525 4.995 4.470 0.000 0.000 0.255 36 S C 1.900 176.528 174.600 0.048 0.000 1.051 36 S CA 0.806 59.022 58.200 0.027 0.000 1.124 36 S CB 0.585 63.808 63.200 0.040 0.000 1.104 36 S HN 0.308 nan 8.310 nan 0.000 0.623 37 A N 3.242 126.064 122.820 0.003 0.000 1.898 37 A HA -0.046 4.274 4.320 0.000 0.000 0.216 37 A C 2.173 179.777 177.584 0.032 0.000 1.181 37 A CA 1.476 53.498 52.037 -0.026 0.000 0.620 37 A CB -0.843 17.932 19.000 -0.374 0.000 0.819 37 A HN 0.533 nan 8.150 nan 0.000 0.442 38 N N 0.391 119.092 118.700 0.002 0.000 2.120 38 N HA -0.146 4.594 4.740 0.000 0.000 0.188 38 N C 1.906 177.483 175.510 0.111 0.000 1.024 38 N CA 1.549 54.636 53.050 0.062 0.000 0.852 38 N CB -0.284 38.218 38.487 0.024 0.000 1.003 38 N HN 0.408 nan 8.380 nan 0.000 0.424 39 A N 0.817 123.672 122.820 0.059 0.000 1.969 39 A HA -0.099 4.221 4.320 0.000 0.000 0.218 39 A C 2.181 179.783 177.584 0.030 0.000 1.169 39 A CA 0.780 52.835 52.037 0.030 0.000 0.635 39 A CB -0.530 18.480 19.000 0.016 0.000 0.810 39 A HN 0.306 nan 8.150 nan 0.000 0.445 40 L N -1.658 119.616 121.223 0.086 0.000 2.056 40 L HA -0.012 4.328 4.340 0.000 0.000 0.207 40 L C 2.127 179.067 176.870 0.117 0.000 1.078 40 L CA 1.992 56.893 54.840 0.102 0.000 0.749 40 L CB -0.827 41.334 42.059 0.171 0.000 0.901 40 L HN 0.410 nan 8.230 nan 0.000 0.433 41 F N 0.109 120.077 119.950 0.031 0.000 2.046 41 F HA -0.249 4.278 4.527 0.000 0.000 0.297 41 F C 2.292 178.027 175.800 -0.108 0.000 1.123 41 F CA 1.842 59.874 58.000 0.055 0.000 1.199 41 F CB -0.330 38.721 39.000 0.085 0.000 0.972 41 F HN 0.036 nan 8.300 nan 0.000 0.474 42 I N 0.523 120.967 120.570 -0.211 0.000 2.151 42 I HA -0.336 3.834 4.170 0.000 0.000 0.243 42 I C 2.682 178.344 176.117 -0.758 0.000 1.080 42 I CA 1.454 62.314 61.300 -0.734 0.000 1.339 42 I CB -1.689 36.142 38.000 -0.282 0.000 1.039 42 I HN 0.302 nan 8.210 nan 0.000 0.409 43 L N -0.818 120.195 121.223 -0.349 0.000 2.042 43 L HA -0.285 4.055 4.340 0.000 0.000 0.210 43 L C 2.733 179.437 176.870 -0.278 0.000 1.076 43 L CA 1.630 56.316 54.840 -0.257 0.000 0.749 43 L CB -0.596 41.387 42.059 -0.127 0.000 0.893 43 L HN 0.209 nan 8.230 nan 0.000 0.432 44 Y N 0.405 120.490 120.300 -0.357 0.000 2.109 44 Y HA -0.356 4.194 4.550 0.000 0.000 0.285 44 Y C 2.693 178.409 175.900 -0.305 0.000 1.131 44 Y CA 2.165 60.084 58.100 -0.301 0.000 1.121 44 Y CB -0.608 37.707 38.460 -0.242 0.000 0.987 44 Y HN 0.306 nan 8.280 nan 0.000 0.495 45 Y N -1.858 118.246 120.300 -0.327 0.000 2.242 45 Y HA -0.060 4.490 4.550 0.000 0.000 0.291 45 Y C 2.260 178.001 175.900 -0.265 0.000 1.137 45 Y CA 1.452 59.349 58.100 -0.339 0.000 1.181 45 Y CB -1.793 36.518 38.460 -0.248 0.000 0.989 45 Y HN -0.061 nan 8.280 nan 0.000 0.527 46 T N 0.815 115.282 114.554 -0.145 0.000 2.833 46 T HA -0.113 4.237 4.350 0.000 0.000 0.269 46 T C 2.053 176.674 174.700 -0.131 0.000 1.054 46 T CA 1.556 63.620 62.100 -0.061 0.000 1.135 46 T CB -0.580 68.175 68.868 -0.188 0.000 0.869 46 T HN 0.611 nan 8.240 nan 0.000 0.466 47 A N 0.605 123.271 122.820 -0.257 0.000 2.123 47 A HA 0.031 4.351 4.320 0.000 0.000 0.214 47 A C 2.244 179.650 177.584 -0.295 0.000 1.152 47 A CA 0.532 52.408 52.037 -0.268 0.000 0.728 47 A CB -0.111 18.693 19.000 -0.326 0.000 0.814 47 A HN 0.284 nan 8.150 nan 0.000 0.464 48 Q N -0.594 118.978 119.800 -0.379 0.000 2.269 48 Q HA 0.235 4.575 4.340 0.000 0.000 0.201 48 Q C 1.287 177.219 176.000 -0.113 0.000 0.946 48 Q CA 0.806 56.369 55.803 -0.399 0.000 0.877 48 Q CB -0.597 27.630 28.738 -0.852 0.000 0.963 48 Q HN 0.803 nan 8.270 nan 0.000 0.472 49 G N 1.477 110.267 108.800 -0.016 0.000 2.741 49 G HA2 -0.222 3.738 3.960 0.000 0.000 0.222 49 G HA3 -0.222 3.738 3.960 0.000 0.000 0.222 49 G C -0.562 174.456 174.900 0.197 0.000 1.364 49 G CA -0.479 44.667 45.100 0.077 0.000 0.866 49 G HN 0.138 nan 8.290 nan 0.000 0.555 50 E N 1.228 121.516 120.200 0.147 0.000 2.467 50 E HA 0.149 4.499 4.350 0.000 0.000 0.264 50 E C -1.072 175.668 176.600 0.233 0.000 1.020 50 E CA -0.052 56.435 56.400 0.146 0.000 0.945 50 E CB 0.785 30.530 29.700 0.074 0.000 0.942 50 E HN 0.378 nan 8.360 nan 0.000 0.449 51 P HA 0.125 nan 4.420 nan 0.000 0.259 51 P C 0.547 177.812 177.300 -0.058 0.000 1.530 51 P CA 0.097 63.205 63.100 0.013 0.000 1.022 51 P CB -0.017 31.642 31.700 -0.068 0.000 1.514 52 F N 1.371 121.348 119.950 0.044 0.000 2.098 52 F HA 0.080 4.607 4.527 0.000 0.000 0.294 52 F C -0.269 175.465 175.800 -0.110 0.000 1.107 52 F CA 1.047 59.044 58.000 -0.006 0.000 1.234 52 F CB -2.283 36.718 39.000 0.002 0.000 1.002 52 F HN 0.066 nan 8.300 nan 0.000 0.472 53 P HA -0.172 nan 4.420 nan 0.000 0.216 53 P C 0.980 178.206 177.300 -0.124 0.000 1.154 53 P CA 1.688 64.739 63.100 -0.082 0.000 0.865 53 P CB -0.050 31.700 31.700 0.083 0.000 0.789 54 N N -1.424 117.250 118.700 -0.045 0.000 2.409 54 N HA -0.025 4.715 4.740 0.000 0.000 0.179 54 N C 0.304 175.780 175.510 -0.058 0.000 1.032 54 N CA 0.836 53.859 53.050 -0.044 0.000 0.898 54 N CB -0.453 38.023 38.487 -0.020 0.000 0.971 54 N HN 0.231 nan 8.380 nan 0.000 0.441 55 N N 0.967 119.624 118.700 -0.072 0.000 2.699 55 N HA 0.203 4.943 4.740 0.000 0.000 0.317 55 N C 1.011 176.486 175.510 -0.059 0.000 1.661 55 N CA -0.052 52.958 53.050 -0.068 0.000 0.979 55 N CB 0.726 39.163 38.487 -0.083 0.000 1.329 55 N HN 0.146 nan 8.380 nan 0.000 0.497 56 L N -0.102 121.082 121.223 -0.065 0.000 2.083 56 L HA -0.151 4.189 4.340 0.000 0.000 0.209 56 L C 1.550 178.450 176.870 0.051 0.000 1.083 56 L CA 1.230 56.059 54.840 -0.019 0.000 0.752 56 L CB -0.150 41.868 42.059 -0.068 0.000 0.899 56 L HN 0.145 nan 8.230 nan 0.000 0.433 57 D N 0.445 120.857 120.400 0.019 0.000 2.178 57 D HA -0.164 4.476 4.640 0.000 0.000 0.201 57 D C 1.761 178.077 176.300 0.026 0.000 0.980 57 D CA 1.327 55.340 54.000 0.022 0.000 0.842 57 D CB 0.033 40.836 40.800 0.005 0.000 0.948 57 D HN 0.419 nan 8.370 nan 0.000 0.472 58 K N -0.357 120.053 120.400 0.017 0.000 2.355 58 K HA 0.253 4.573 4.320 0.000 0.000 0.198 58 K C 1.632 178.248 176.600 0.027 0.000 1.039 58 K CA -0.087 56.212 56.287 0.019 0.000 1.075 58 K CB 1.177 33.681 32.500 0.007 0.000 0.870 58 K HN 0.034 nan 8.250 nan 0.000 0.540 59 L N -0.609 120.630 121.223 0.028 0.000 2.749 59 L HA 0.148 4.488 4.340 0.000 0.000 0.242 59 L C 0.380 177.352 176.870 0.169 0.000 1.103 59 L CA 0.148 55.007 54.840 0.031 0.000 0.906 59 L CB 1.070 43.029 42.059 -0.166 0.000 1.228 59 L HN 0.105 nan 8.230 nan 0.000 0.517 60 c N 0.419 119.135 118.600 0.194 0.000 3.061 60 c HA 0.466 5.036 4.570 0.000 0.000 0.249 60 c C 1.145 175.379 174.090 0.239 0.000 2.060 60 c CA -1.158 55.359 56.329 0.312 0.000 1.649 60 c CB -0.420 42.382 42.510 0.488 0.000 3.268 60 c HN 0.363 nan 8.230 nan 0.000 0.457 61 G N 1.553 110.425 108.800 0.121 0.000 2.562 61 G HA2 0.514 4.474 3.960 0.000 0.000 0.275 61 G HA3 0.514 4.474 3.960 0.000 0.000 0.275 61 G C -2.768 172.139 174.900 0.011 0.000 1.196 61 G CA -0.794 44.333 45.100 0.046 0.000 0.908 61 G HN 0.185 nan 8.290 nan 0.000 0.524 62 P HA 0.159 nan 4.420 nan 0.000 0.225 62 P C -0.812 176.431 177.300 -0.095 0.000 1.830 62 P CA -0.735 62.306 63.100 -0.099 0.000 1.051 62 P CB -0.397 31.221 31.700 -0.138 0.000 1.929 63 N N 0.008 118.673 118.700 -0.058 0.000 2.402 63 N HA 0.068 4.808 4.740 0.000 0.000 0.252 63 N C 0.140 175.617 175.510 -0.055 0.000 1.118 63 N CA -0.655 52.373 53.050 -0.036 0.000 0.945 63 N CB 0.424 38.919 38.487 0.013 0.000 1.147 63 N HN -0.132 nan 8.380 nan 0.000 0.495 64 V N 2.140 122.017 119.914 -0.063 0.000 3.264 64 V HA -0.116 4.004 4.120 0.000 0.000 0.343 64 V C 1.270 177.400 176.094 0.060 0.000 1.235 64 V CA 0.274 62.558 62.300 -0.027 0.000 1.439 64 V CB -2.416 29.401 31.823 -0.010 0.000 1.119 64 V HN 0.807 nan 8.190 nan 0.000 0.423 65 T N 2.110 116.709 114.554 0.074 0.000 2.140 65 T HA -0.300 4.050 4.350 0.000 0.000 0.191 65 T C 1.335 176.083 174.700 0.081 0.000 1.738 65 T CA 2.144 64.296 62.100 0.087 0.000 1.187 65 T CB -0.342 68.599 68.868 0.121 0.000 0.864 65 T HN 0.788 nan 8.240 nan 0.000 0.385 66 D N 0.222 120.676 120.400 0.089 0.000 2.398 66 D HA 0.107 4.747 4.640 0.000 0.000 0.210 66 D C 0.398 176.649 176.300 -0.082 0.000 1.094 66 D CA -0.513 53.512 54.000 0.041 0.000 0.839 66 D CB -0.850 40.003 40.800 0.089 0.000 0.963 66 D HN 0.390 nan 8.370 nan 0.000 0.506 67 F N 2.845 122.622 119.950 -0.287 0.000 2.579 67 F HA 0.068 4.595 4.527 0.000 0.000 0.397 67 F C -1.762 173.818 175.800 -0.367 0.000 1.027 67 F CA -1.132 56.538 58.000 -0.550 0.000 1.217 67 F CB 0.246 39.056 39.000 -0.316 0.000 0.986 67 F HN -0.199 nan 8.300 nan 0.000 0.551 68 P HA 0.034 nan 4.420 nan 0.000 0.266 68 P C -2.460 174.798 177.300 -0.070 0.000 1.193 68 P CA -0.634 62.251 63.100 -0.358 0.000 0.770 68 P CB -0.007 31.430 31.700 -0.439 0.000 0.836 69 P HA 0.325 nan 4.420 nan 0.000 0.278 69 P C -1.342 175.939 177.300 -0.030 0.000 1.258 69 P CA -0.086 62.986 63.100 -0.047 0.000 0.811 69 P CB 0.719 32.331 31.700 -0.148 0.000 1.063 70 F N 1.059 120.832 119.950 -0.296 0.000 2.588 70 F HA 0.319 4.846 4.527 0.000 0.000 0.318 70 F C -0.974 174.636 175.800 -0.317 0.000 1.155 70 F CA -0.611 57.246 58.000 -0.239 0.000 0.967 70 F CB 1.347 40.329 39.000 -0.030 0.000 1.236 70 F HN 0.268 nan 8.300 nan 0.000 0.455 71 H N 6.218 124.796 119.070 -0.820 0.000 2.643 71 H HA 0.446 5.002 4.556 0.000 0.000 0.259 71 H C 0.861 175.600 175.328 -0.982 0.000 1.298 71 H CA 0.193 55.849 56.048 -0.654 0.000 1.301 71 H CB 1.344 30.895 29.762 -0.353 0.000 1.422 71 H HN 0.815 nan 8.280 nan 0.000 0.521 72 A N 3.199 125.495 122.820 -0.873 0.000 2.194 72 A HA -0.255 4.065 4.320 0.000 0.000 0.220 72 A C 1.700 179.114 177.584 -0.284 0.000 1.162 72 A CA 1.619 53.343 52.037 -0.521 0.000 0.674 72 A CB -0.546 18.432 19.000 -0.037 0.000 0.789 72 A HN 0.726 nan 8.150 nan 0.000 0.470 73 N N -0.810 117.747 118.700 -0.239 0.000 2.336 73 N HA 0.261 5.001 4.740 0.000 0.000 0.189 73 N C 0.895 176.306 175.510 -0.166 0.000 1.113 73 N CA 0.542 53.497 53.050 -0.160 0.000 0.858 73 N CB -0.162 38.251 38.487 -0.123 0.000 0.970 73 N HN 0.269 nan 8.380 nan 0.000 0.471 74 G N 0.057 108.733 108.800 -0.207 0.000 2.588 74 G HA2 0.336 4.296 3.960 0.000 0.000 0.278 74 G HA3 0.336 4.296 3.960 0.000 0.000 0.278 74 G C 0.200 175.010 174.900 -0.150 0.000 1.307 74 G CA -0.186 44.814 45.100 -0.166 0.000 1.016 74 G HN 0.297 nan 8.290 nan 0.000 0.503 75 T N -2.706 111.772 114.554 -0.127 0.000 2.766 75 T HA 0.171 4.521 4.350 0.000 0.000 0.295 75 T C 1.251 175.886 174.700 -0.110 0.000 1.024 75 T CA 0.475 62.507 62.100 -0.115 0.000 1.018 75 T CB 1.472 70.260 68.868 -0.134 0.000 1.002 75 T HN 0.668 nan 8.240 nan 0.000 0.532 76 E N 0.583 120.743 120.200 -0.065 0.000 2.031 76 E HA -0.221 4.129 4.350 0.000 0.000 0.193 76 E C 2.148 178.752 176.600 0.007 0.000 0.994 76 E CA 1.416 57.837 56.400 0.035 0.000 0.800 76 E CB -0.187 29.624 29.700 0.186 0.000 0.752 76 E HN 0.767 nan 8.360 nan 0.000 0.447 77 K N 0.127 120.330 120.400 -0.330 0.000 2.044 77 K HA -0.212 4.108 4.320 0.000 0.000 0.210 77 K C 2.064 178.550 176.600 -0.191 0.000 1.049 77 K CA 1.556 57.488 56.287 -0.592 0.000 0.927 77 K CB -0.323 31.464 32.500 -1.187 0.000 0.713 77 K HN 0.208 nan 8.250 nan 0.000 0.443 78 A N 1.340 124.070 122.820 -0.150 0.000 1.933 78 A HA -0.149 4.171 4.320 0.000 0.000 0.218 78 A C 1.853 179.466 177.584 0.048 0.000 1.175 78 A CA 1.586 53.589 52.037 -0.057 0.000 0.628 78 A CB -0.294 18.661 19.000 -0.075 0.000 0.814 78 A HN 0.356 nan 8.150 nan 0.000 0.444 79 K N -0.396 120.053 120.400 0.083 0.000 2.103 79 K HA 0.077 4.397 4.320 0.000 0.000 0.204 79 K C 1.781 178.718 176.600 0.561 0.000 1.052 79 K CA 1.004 57.465 56.287 0.291 0.000 0.945 79 K CB -0.331 32.189 32.500 0.033 0.000 0.722 79 K HN 0.449 nan 8.250 nan 0.000 0.443 80 L N 0.989 122.495 121.223 0.471 0.000 2.141 80 L HA -0.144 4.196 4.340 0.000 0.000 0.209 80 L C 2.301 179.329 176.870 0.264 0.000 1.094 80 L CA 0.665 55.740 54.840 0.392 0.000 0.763 80 L CB -0.366 41.887 42.059 0.323 0.000 0.908 80 L HN -0.059 nan 8.230 nan 0.000 0.437 81 V N -0.401 119.622 119.914 0.182 0.000 2.453 81 V HA -0.204 3.916 4.120 0.000 0.000 0.247 81 V C 2.263 178.455 176.094 0.164 0.000 1.048 81 V CA 1.542 63.908 62.300 0.111 0.000 1.049 81 V CB -0.394 31.440 31.823 0.018 0.000 0.672 81 V HN 0.457 nan 8.190 nan 0.000 0.457 82 E N 0.007 120.331 120.200 0.206 0.000 2.072 82 E HA -0.173 4.177 4.350 0.000 0.000 0.190 82 E C 2.140 178.870 176.600 0.217 0.000 0.982 82 E CA 0.989 57.518 56.400 0.215 0.000 0.803 82 E CB -0.202 29.672 29.700 0.289 0.000 0.755 82 E HN 0.409 nan 8.360 nan 0.000 0.453 83 L N 0.684 122.068 121.223 0.269 0.000 2.042 83 L HA -0.224 4.116 4.340 0.000 0.000 0.210 83 L C 2.223 179.135 176.870 0.070 0.000 1.076 83 L CA 1.724 56.638 54.840 0.124 0.000 0.749 83 L CB -0.673 41.447 42.059 0.102 0.000 0.893 83 L HN 0.114 nan 8.230 nan 0.000 0.432 84 Y N 0.465 120.772 120.300 0.012 0.000 2.114 84 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 84 Y C 2.692 178.562 175.900 -0.050 0.000 1.143 84 Y CA 2.026 60.112 58.100 -0.022 0.000 1.135 84 Y CB -0.188 38.269 38.460 -0.005 0.000 0.980 84 Y HN 0.142 nan 8.280 nan 0.000 0.499 85 R N -0.142 120.480 120.500 0.204 0.000 2.120 85 R HA -0.154 4.186 4.340 0.000 0.000 0.234 85 R C 2.264 178.509 176.300 -0.091 0.000 1.123 85 R CA 1.759 57.898 56.100 0.065 0.000 0.975 85 R CB -0.548 29.784 30.300 0.054 0.000 0.866 85 R HN 0.433 nan 8.270 nan 0.000 0.446 86 I N 0.203 120.711 120.570 -0.102 0.000 2.163 86 I HA -0.258 3.912 4.170 0.000 0.000 0.240 86 I C 2.329 178.360 176.117 -0.143 0.000 1.081 86 I CA 1.166 62.357 61.300 -0.182 0.000 1.353 86 I CB -0.258 37.691 38.000 -0.086 0.000 1.054 86 I HN -0.076 nan 8.210 nan 0.000 0.407 87 V N 0.522 120.343 119.914 -0.154 0.000 2.332 87 V HA -0.268 3.852 4.120 0.000 0.000 0.248 87 V C 2.424 178.367 176.094 -0.252 0.000 1.055 87 V CA 1.714 63.900 62.300 -0.191 0.000 1.038 87 V CB -0.574 31.106 31.823 -0.237 0.000 0.651 87 V HN 0.259 nan 8.190 nan 0.000 0.450 88 V N -0.999 118.714 119.914 -0.335 0.000 2.295 88 V HA -0.317 3.803 4.120 0.000 0.000 0.246 88 V C 2.182 178.082 176.094 -0.323 0.000 1.049 88 V CA 2.540 64.612 62.300 -0.380 0.000 1.024 88 V CB -0.879 30.687 31.823 -0.428 0.000 0.648 88 V HN 0.626 nan 8.190 nan 0.000 0.447 89 Y N 0.342 120.428 120.300 -0.356 0.000 2.145 89 Y HA -0.215 4.335 4.550 0.000 0.000 0.286 89 Y C 2.262 178.024 175.900 -0.230 0.000 1.145 89 Y CA 1.693 59.606 58.100 -0.312 0.000 1.148 89 Y CB -0.195 38.019 38.460 -0.410 0.000 0.981 89 Y HN 0.113 nan 8.280 nan 0.000 0.507 90 L N -0.810 120.386 121.223 -0.046 0.000 2.027 90 L HA -0.167 4.173 4.340 0.000 0.000 0.206 90 L C 2.731 179.485 176.870 -0.193 0.000 1.074 90 L CA 1.281 56.079 54.840 -0.071 0.000 0.745 90 L CB -1.263 40.750 42.059 -0.077 0.000 0.898 90 L HN 0.410 nan 8.230 nan 0.000 0.433 91 G N -0.148 108.527 108.800 -0.208 0.000 2.476 91 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 91 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 91 G C 1.618 176.404 174.900 -0.189 0.000 1.164 91 G CA 1.545 46.525 45.100 -0.201 0.000 0.768 91 G HN 0.461 nan 8.290 nan 0.000 0.560 92 T N -1.168 113.248 114.554 -0.230 0.000 2.896 92 T HA 0.007 4.357 4.350 0.000 0.000 0.263 92 T C 2.546 177.133 174.700 -0.189 0.000 1.050 92 T CA 1.437 63.433 62.100 -0.173 0.000 1.140 92 T CB -0.262 68.526 68.868 -0.132 0.000 0.877 92 T HN 0.155 nan 8.240 nan 0.000 0.457 93 S N 1.550 117.078 115.700 -0.286 0.000 2.382 93 S HA 0.028 4.498 4.470 0.000 0.000 0.228 93 S C 1.818 176.327 174.600 -0.151 0.000 1.027 93 S CA 0.626 58.681 58.200 -0.242 0.000 0.991 93 S CB -0.519 62.526 63.200 -0.259 0.000 0.823 93 S HN 0.196 nan 8.310 nan 0.000 0.469 94 L N 1.634 122.763 121.223 -0.156 0.000 2.201 94 L HA 0.057 4.397 4.340 0.000 0.000 0.212 94 L C 2.315 179.131 176.870 -0.090 0.000 1.105 94 L CA 1.348 56.109 54.840 -0.132 0.000 0.775 94 L CB -1.403 40.559 42.059 -0.160 0.000 0.913 94 L HN 0.356 nan 8.230 nan 0.000 0.440 95 G N -1.125 107.623 108.800 -0.086 0.000 2.394 95 G HA2 -0.246 3.714 3.960 0.000 0.000 0.215 95 G HA3 -0.246 3.714 3.960 0.000 0.000 0.215 95 G C 1.517 176.391 174.900 -0.043 0.000 1.165 95 G CA 0.457 45.522 45.100 -0.057 0.000 0.784 95 G HN 0.364 nan 8.290 nan 0.000 0.535 96 N N 0.813 119.483 118.700 -0.050 0.000 2.084 96 N HA -0.092 4.648 4.740 0.000 0.000 0.190 96 N C 2.239 177.738 175.510 -0.019 0.000 1.030 96 N CA 0.886 53.916 53.050 -0.034 0.000 0.849 96 N CB -0.230 38.232 38.487 -0.041 0.000 1.012 96 N HN 0.134 nan 8.380 nan 0.000 0.423 97 I N 1.537 122.087 120.570 -0.032 0.000 2.118 97 I HA -0.238 3.932 4.170 0.000 0.000 0.241 97 I C 2.071 178.213 176.117 0.041 0.000 1.070 97 I CA 1.425 62.719 61.300 -0.009 0.000 1.327 97 I CB -1.747 36.210 38.000 -0.071 0.000 1.034 97 I HN 0.134 nan 8.210 nan 0.000 0.405 98 T N 0.269 114.837 114.554 0.022 0.000 2.746 98 T HA -0.175 4.175 4.350 0.000 0.000 0.267 98 T C 2.109 176.822 174.700 0.021 0.000 1.039 98 T CA 1.233 63.362 62.100 0.049 0.000 1.142 98 T CB -0.251 68.629 68.868 0.021 0.000 0.866 98 T HN 0.222 nan 8.240 nan 0.000 0.444 99 R N 0.931 121.429 120.500 -0.003 0.000 2.094 99 R HA -0.135 4.205 4.340 0.000 0.000 0.239 99 R C 2.203 178.501 176.300 -0.002 0.000 1.137 99 R CA 1.958 58.048 56.100 -0.016 0.000 0.943 99 R CB -0.239 30.052 30.300 -0.016 0.000 0.850 99 R HN 0.367 nan 8.270 nan 0.000 0.433 100 D N -0.192 120.220 120.400 0.019 0.000 2.097 100 D HA -0.153 4.487 4.640 0.000 0.000 0.197 100 D C 1.981 178.311 176.300 0.050 0.000 0.984 100 D CA 0.943 54.962 54.000 0.032 0.000 0.826 100 D CB -0.204 40.620 40.800 0.041 0.000 0.973 100 D HN 0.215 nan 8.370 nan 0.000 0.460 101 Q N 0.616 120.470 119.800 0.090 0.000 2.226 101 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 101 Q C 1.921 178.052 176.000 0.217 0.000 0.975 101 Q CA 0.731 56.618 55.803 0.141 0.000 0.866 101 Q CB -0.075 28.787 28.738 0.206 0.000 0.915 101 Q HN 0.372 nan 8.270 nan 0.000 0.440 102 K N -0.087 120.350 120.400 0.062 0.000 2.296 102 K HA 0.048 4.368 4.320 0.000 0.000 0.200 102 K C 1.998 178.576 176.600 -0.038 0.000 1.048 102 K CA 0.472 56.673 56.287 -0.145 0.000 0.966 102 K CB 0.255 32.581 32.500 -0.289 0.000 0.754 102 K HN 0.232 nan 8.250 nan 0.000 0.466 103 I N 0.611 121.181 120.570 0.000 0.000 2.499 103 I HA -0.176 3.994 4.170 0.000 0.000 0.243 103 I C 2.109 178.238 176.117 0.021 0.000 1.085 103 I CA 0.605 61.907 61.300 0.004 0.000 1.422 103 I CB -0.188 37.814 38.000 0.003 0.000 1.165 103 I HN -0.005 nan 8.210 nan 0.000 0.440 104 L N 0.446 121.684 121.223 0.026 0.000 2.046 104 L HA -0.125 4.215 4.340 0.000 0.000 0.208 104 L C 0.466 177.340 176.870 0.006 0.000 1.077 104 L CA 1.301 56.150 54.840 0.015 0.000 0.747 104 L CB -0.608 41.452 42.059 0.003 0.000 0.896 104 L HN 0.337 nan 8.230 nan 0.000 0.432 105 N N 0.040 118.754 118.700 0.024 0.000 2.757 105 N HA 0.160 4.900 4.740 0.000 0.000 0.296 105 N C -1.897 173.671 175.510 0.096 0.000 1.874 105 N CA -0.842 52.211 53.050 0.005 0.000 0.885 105 N CB 0.771 39.205 38.487 -0.089 0.000 1.242 105 N HN 0.100 nan 8.380 nan 0.000 0.488 106 P HA -0.168 nan 4.420 nan 0.000 0.221 106 P C 1.114 178.521 177.300 0.179 0.000 1.141 106 P CA 1.287 64.478 63.100 0.152 0.000 0.794 106 P CB 0.315 32.047 31.700 0.053 0.000 0.764 107 S N -0.605 115.140 115.700 0.076 0.000 2.478 107 S HA 0.210 4.680 4.470 0.000 0.000 0.222 107 S C 1.683 176.252 174.600 -0.050 0.000 1.008 107 S CA 0.246 58.458 58.200 0.020 0.000 0.928 107 S CB -0.748 62.446 63.200 -0.010 0.000 0.781 107 S HN 0.151 nan 8.310 nan 0.000 0.518 108 A N 2.240 124.965 122.820 -0.158 0.000 3.046 108 A HA 0.483 4.803 4.320 0.000 0.000 0.259 108 A C 1.296 178.581 177.584 -0.498 0.000 1.843 108 A CA -0.281 51.561 52.037 -0.325 0.000 1.451 108 A CB -1.131 17.633 19.000 -0.395 0.000 1.025 108 A HN 0.540 nan 8.150 nan 0.000 0.625 109 L N 0.629 121.740 121.223 -0.186 0.000 1.990 109 L HA -0.295 4.045 4.340 0.000 0.000 0.213 109 L C 3.058 179.870 176.870 -0.096 0.000 1.072 109 L CA 2.072 56.888 54.840 -0.040 0.000 0.755 109 L CB -0.821 41.250 42.059 0.020 0.000 0.889 109 L HN 0.776 nan 8.230 nan 0.000 0.432 110 S N 0.291 115.927 115.700 -0.106 0.000 2.365 110 S HA -0.266 4.204 4.470 0.000 0.000 0.225 110 S C 1.921 176.458 174.600 -0.105 0.000 1.039 110 S CA 1.532 59.683 58.200 -0.082 0.000 1.033 110 S CB -0.962 62.191 63.200 -0.078 0.000 0.887 110 S HN 0.291 nan 8.310 nan 0.000 0.447 111 L N 2.835 123.939 121.223 -0.198 0.000 1.989 111 L HA -0.160 4.180 4.340 0.000 0.000 0.211 111 L C 2.533 179.345 176.870 -0.096 0.000 1.071 111 L CA 2.104 56.837 54.840 -0.179 0.000 0.749 111 L CB -1.316 40.581 42.059 -0.271 0.000 0.890 111 L HN 0.353 nan 8.230 nan 0.000 0.431 112 H N -0.979 118.086 119.070 -0.010 0.000 2.289 112 H HA -0.179 4.377 4.556 0.000 0.000 0.296 112 H C 2.517 177.840 175.328 -0.008 0.000 1.091 112 H CA 1.687 57.731 56.048 -0.007 0.000 1.274 112 H CB -1.010 28.744 29.762 -0.013 0.000 1.364 112 H HN 0.496 nan 8.280 nan 0.000 0.490 113 S N 0.443 116.210 115.700 0.111 0.000 2.369 113 S HA -0.209 4.261 4.470 0.000 0.000 0.225 113 S C 2.127 176.745 174.600 0.031 0.000 1.043 113 S CA 1.965 60.197 58.200 0.054 0.000 1.074 113 S CB -0.023 63.194 63.200 0.029 0.000 0.962 113 S HN 0.191 nan 8.310 nan 0.000 0.433 114 K N 0.456 120.867 120.400 0.018 0.000 2.209 114 K HA 0.115 4.435 4.320 0.000 0.000 0.204 114 K C 1.826 178.440 176.600 0.023 0.000 1.048 114 K CA 0.559 56.856 56.287 0.018 0.000 0.940 114 K CB -0.472 32.036 32.500 0.013 0.000 0.729 114 K HN 0.253 nan 8.250 nan 0.000 0.451 115 L N 1.141 122.383 121.223 0.030 0.000 2.027 115 L HA -0.140 4.200 4.340 0.000 0.000 0.206 115 L C 1.555 178.424 176.870 -0.002 0.000 1.074 115 L CA 1.706 56.557 54.840 0.018 0.000 0.745 115 L CB -1.128 40.959 42.059 0.047 0.000 0.898 115 L HN 0.266 nan 8.230 nan 0.000 0.433 116 N N -0.026 118.680 118.700 0.010 0.000 2.084 116 N HA -0.133 4.607 4.740 0.000 0.000 0.190 116 N C 1.840 177.343 175.510 -0.011 0.000 1.030 116 N CA 1.492 54.539 53.050 -0.005 0.000 0.849 116 N CB -0.278 38.211 38.487 0.004 0.000 1.012 116 N HN 0.314 nan 8.380 nan 0.000 0.423 117 A N 0.769 123.588 122.820 -0.001 0.000 1.917 117 A HA -0.174 4.146 4.320 0.000 0.000 0.219 117 A C 2.398 179.978 177.584 -0.007 0.000 1.182 117 A CA 2.264 54.300 52.037 -0.001 0.000 0.633 117 A CB -1.139 17.866 19.000 0.007 0.000 0.819 117 A HN 0.340 nan 8.150 nan 0.000 0.448 118 T N -0.134 114.415 114.554 -0.009 0.000 2.857 118 T HA 0.115 4.465 4.350 0.000 0.000 0.266 118 T C 2.208 176.872 174.700 -0.061 0.000 1.048 118 T CA 1.262 63.349 62.100 -0.021 0.000 1.139 118 T CB -0.367 68.488 68.868 -0.022 0.000 0.874 118 T HN 0.608 nan 8.240 nan 0.000 0.455 119 A N 2.115 124.896 122.820 -0.065 0.000 1.902 119 A HA -0.154 4.166 4.320 0.000 0.000 0.217 119 A C 2.078 179.623 177.584 -0.065 0.000 1.181 119 A CA 1.712 53.701 52.037 -0.079 0.000 0.623 119 A CB -0.621 18.339 19.000 -0.067 0.000 0.818 119 A HN 0.337 nan 8.150 nan 0.000 0.443 120 D N 0.285 120.658 120.400 -0.044 0.000 2.084 120 D HA -0.143 4.497 4.640 0.000 0.000 0.194 120 D C 1.874 178.151 176.300 -0.039 0.000 0.990 120 D CA 1.350 55.328 54.000 -0.037 0.000 0.826 120 D CB -0.470 40.315 40.800 -0.025 0.000 0.971 120 D HN 0.525 nan 8.370 nan 0.000 0.453 121 I N 0.589 121.139 120.570 -0.033 0.000 2.208 121 I HA -0.253 3.917 4.170 0.000 0.000 0.245 121 I C 2.471 178.560 176.117 -0.047 0.000 1.097 121 I CA 0.734 62.016 61.300 -0.030 0.000 1.363 121 I CB -0.261 37.731 38.000 -0.012 0.000 1.051 121 I HN 0.004 nan 8.210 nan 0.000 0.413 122 L N 0.263 121.447 121.223 -0.065 0.000 2.046 122 L HA -0.209 4.131 4.340 0.000 0.000 0.208 122 L C 2.845 179.652 176.870 -0.104 0.000 1.077 122 L CA 1.458 56.242 54.840 -0.094 0.000 0.747 122 L CB -0.511 41.472 42.059 -0.127 0.000 0.896 122 L HN 0.193 nan 8.230 nan 0.000 0.432 123 R N -0.373 120.073 120.500 -0.090 0.000 2.081 123 R HA -0.122 4.218 4.340 0.000 0.000 0.235 123 R C 2.346 178.605 176.300 -0.068 0.000 1.131 123 R CA 1.266 57.315 56.100 -0.085 0.000 0.960 123 R CB -0.757 29.506 30.300 -0.063 0.000 0.856 123 R HN 0.439 nan 8.270 nan 0.000 0.436 124 G N 1.444 110.212 108.800 -0.054 0.000 2.418 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 124 G C 1.333 176.205 174.900 -0.047 0.000 1.158 124 G CA 0.350 45.424 45.100 -0.042 0.000 0.771 124 G HN 0.150 nan 8.290 nan 0.000 0.545 125 L N 0.472 121.656 121.223 -0.064 0.000 2.046 125 L HA 0.088 4.428 4.340 0.000 0.000 0.208 125 L C 2.717 179.540 176.870 -0.078 0.000 1.077 125 L CA 1.268 56.062 54.840 -0.076 0.000 0.747 125 L CB -0.545 41.458 42.059 -0.094 0.000 0.896 125 L HN 0.205 nan 8.230 nan 0.000 0.432 126 L N -1.415 119.741 121.223 -0.111 0.000 2.012 126 L HA -0.275 4.065 4.340 0.000 0.000 0.210 126 L C 2.713 179.582 176.870 -0.001 0.000 1.073 126 L CA 1.751 56.511 54.840 -0.134 0.000 0.748 126 L CB -0.675 41.257 42.059 -0.213 0.000 0.891 126 L HN 0.422 nan 8.230 nan 0.000 0.431 127 S N 0.103 115.798 115.700 -0.008 0.000 2.359 127 S HA -0.229 4.241 4.470 0.000 0.000 0.222 127 S C 1.787 176.407 174.600 0.033 0.000 1.038 127 S CA 2.035 60.247 58.200 0.019 0.000 1.051 127 S CB -0.218 62.981 63.200 -0.002 0.000 0.944 127 S HN 0.433 nan 8.310 nan 0.000 0.433 128 N N 0.848 119.557 118.700 0.016 0.000 2.084 128 N HA -0.058 4.682 4.740 0.000 0.000 0.190 128 N C 1.780 177.313 175.510 0.038 0.000 1.030 128 N CA 1.487 54.551 53.050 0.022 0.000 0.849 128 N CB -0.953 37.536 38.487 0.004 0.000 1.012 128 N HN 0.307 nan 8.380 nan 0.000 0.423 129 V N 1.507 121.447 119.914 0.044 0.000 2.343 129 V HA -0.150 3.970 4.120 0.000 0.000 0.247 129 V C 2.393 178.576 176.094 0.149 0.000 1.051 129 V CA 1.067 63.422 62.300 0.092 0.000 1.036 129 V CB -0.507 31.391 31.823 0.124 0.000 0.654 129 V HN 0.325 nan 8.190 nan 0.000 0.451 130 L N -0.885 120.454 121.223 0.193 0.000 2.083 130 L HA -0.254 4.086 4.340 0.000 0.000 0.209 130 L C 2.517 179.431 176.870 0.075 0.000 1.083 130 L CA 1.869 56.803 54.840 0.157 0.000 0.752 130 L CB -0.362 41.820 42.059 0.204 0.000 0.899 130 L HN 0.464 nan 8.230 nan 0.000 0.433 131 c N -0.520 118.117 118.600 0.061 0.000 2.446 131 c HA -0.167 4.403 4.570 0.000 0.000 0.277 131 c C 2.899 176.999 174.090 0.017 0.000 1.275 131 c CA 0.903 57.252 56.329 0.033 0.000 1.727 131 c CB -0.629 41.898 42.510 0.029 0.000 2.010 131 c HN 0.480 nan 8.230 nan 0.000 0.486 132 R N 0.024 120.537 120.500 0.022 0.000 2.090 132 R HA 0.034 4.374 4.340 0.000 0.000 0.228 132 R C 1.819 178.095 176.300 -0.039 0.000 1.110 132 R CA 1.170 57.255 56.100 -0.025 0.000 0.973 132 R CB -0.684 29.623 30.300 0.012 0.000 0.869 132 R HN 0.297 nan 8.270 nan 0.000 0.440 133 L N -0.446 120.819 121.223 0.070 0.000 2.083 133 L HA -0.171 4.169 4.340 0.000 0.000 0.209 133 L C 1.989 178.904 176.870 0.075 0.000 1.083 133 L CA 1.476 56.401 54.840 0.142 0.000 0.752 133 L CB -0.688 41.424 42.059 0.089 0.000 0.899 133 L HN 0.304 nan 8.230 nan 0.000 0.433 134 c N -2.338 116.287 118.600 0.042 0.000 2.544 134 c HA 0.002 4.572 4.570 0.000 0.000 0.280 134 c C 2.806 176.952 174.090 0.094 0.000 1.295 134 c CA 0.706 57.078 56.329 0.071 0.000 1.702 134 c CB -0.610 41.934 42.510 0.056 0.000 2.090 134 c HN 0.494 nan 8.230 nan 0.000 0.493 135 S N 0.917 116.632 115.700 0.025 0.000 2.368 135 S HA -0.171 4.299 4.470 0.000 0.000 0.224 135 S C 1.843 176.380 174.600 -0.105 0.000 1.029 135 S CA 1.620 59.834 58.200 0.023 0.000 0.988 135 S CB -0.212 62.982 63.200 -0.011 0.000 0.838 135 S HN 0.581 nan 8.310 nan 0.000 0.462 136 K N 0.192 120.397 120.400 -0.325 0.000 2.168 136 K HA 0.129 4.449 4.320 0.000 0.000 0.201 136 K C 0.838 176.915 176.600 -0.873 0.000 1.049 136 K CA 0.881 56.782 56.287 -0.642 0.000 0.974 136 K CB -0.100 31.857 32.500 -0.905 0.000 0.792 136 K HN 0.328 nan 8.250 nan 0.000 0.463 137 Y N 0.337 120.460 120.300 -0.295 0.000 2.467 137 Y HA 0.229 4.779 4.550 0.000 0.000 0.250 137 Y C -0.412 175.350 175.900 -0.229 0.000 1.155 137 Y CA -0.467 57.461 58.100 -0.287 0.000 1.249 137 Y CB -0.141 38.249 38.460 -0.117 0.000 1.146 137 Y HN 0.111 nan 8.280 nan 0.000 0.524 138 H N -1.238 117.883 119.070 0.084 0.000 2.484 138 H HA -0.171 4.385 4.556 0.000 0.000 0.321 138 H C 1.696 177.061 175.328 0.063 0.000 1.065 138 H CA 0.632 56.713 56.048 0.055 0.000 1.118 138 H CB -1.543 28.244 29.762 0.043 0.000 1.511 138 H HN 0.343 nan 8.280 nan 0.000 0.403 139 V N -0.346 119.652 119.914 0.141 0.000 2.720 139 V HA -0.172 3.948 4.120 0.000 0.000 0.256 139 V C 2.046 178.174 176.094 0.057 0.000 1.082 139 V CA 2.637 64.977 62.300 0.068 0.000 1.101 139 V CB -0.397 31.430 31.823 0.008 0.000 0.693 139 V HN 1.046 nan 8.190 nan 0.000 0.479 140 G N 0.029 108.885 108.800 0.093 0.000 3.329 140 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 140 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 140 G C 0.342 175.356 174.900 0.190 0.000 1.358 140 G CA 0.706 45.883 45.100 0.128 0.000 0.856 140 G HN 1.784 nan 8.290 nan 0.000 0.551 141 H N -2.984 116.069 119.070 -0.029 0.000 2.901 141 H HA 0.584 5.140 4.556 0.000 0.000 0.267 141 H C -1.295 173.966 175.328 -0.112 0.000 1.434 141 H CA -0.582 55.426 56.048 -0.065 0.000 1.215 141 H CB 0.833 30.577 29.762 -0.030 0.000 1.825 141 H HN 0.771 nan 8.280 nan 0.000 0.470 142 V N 1.521 121.179 119.914 -0.427 0.000 2.628 142 V HA 0.295 4.415 4.120 0.000 0.000 0.306 142 V C -0.367 175.583 176.094 -0.241 0.000 1.045 142 V CA -0.940 61.071 62.300 -0.482 0.000 0.905 142 V CB 1.720 33.129 31.823 -0.691 0.000 0.997 142 V HN 0.800 nan 8.190 nan 0.000 0.436 143 D N 2.685 122.974 120.400 -0.185 0.000 2.389 143 D HA 0.261 4.901 4.640 0.000 0.000 0.247 143 D C 0.314 176.674 176.300 0.100 0.000 1.128 143 D CA -0.020 53.987 54.000 0.011 0.000 0.884 143 D CB 2.182 42.979 40.800 -0.004 0.000 1.194 143 D HN 0.531 nan 8.370 nan 0.000 0.441 144 V N 0.833 120.846 119.914 0.166 0.000 2.924 144 V HA 0.518 4.638 4.120 0.000 0.000 0.305 144 V C -0.031 176.180 176.094 0.195 0.000 1.073 144 V CA 0.059 62.489 62.300 0.216 0.000 1.098 144 V CB 1.151 33.181 31.823 0.345 0.000 1.000 144 V HN 0.638 nan 8.190 nan 0.000 0.484 145 T N 4.509 119.180 114.554 0.194 0.000 4.111 145 T HA 0.407 4.757 4.350 0.000 0.000 0.346 145 T C -1.292 173.528 174.700 0.200 0.000 0.893 145 T CA -0.191 62.032 62.100 0.204 0.000 1.011 145 T CB 0.054 68.985 68.868 0.104 0.000 1.094 145 T HN 0.693 nan 8.240 nan 0.000 0.467 146 Y N 0.897 121.244 120.300 0.080 0.000 2.567 146 Y HA 0.721 5.271 4.550 0.000 0.000 0.333 146 Y C 1.044 176.878 175.900 -0.110 0.000 1.106 146 Y CA -0.949 57.132 58.100 -0.033 0.000 1.157 146 Y CB 1.215 39.642 38.460 -0.056 0.000 1.277 146 Y HN 0.773 nan 8.280 nan 0.000 0.490 147 G N 2.004 110.627 108.800 -0.296 0.000 2.333 147 G HA2 0.365 4.325 3.960 0.000 0.000 0.290 147 G HA3 0.365 4.325 3.960 0.000 0.000 0.290 147 G C -2.134 172.708 174.900 -0.095 0.000 1.150 147 G CA -1.319 43.523 45.100 -0.429 0.000 0.895 147 G HN 0.493 nan 8.290 nan 0.000 0.444 148 P HA 0.157 nan 4.420 nan 0.000 0.246 148 P C 1.102 178.408 177.300 0.009 0.000 1.686 148 P CA 0.667 63.780 63.100 0.021 0.000 0.867 148 P CB -0.474 31.259 31.700 0.054 0.000 1.733 149 D N 0.637 121.029 120.400 -0.014 0.000 2.968 149 D HA -0.320 4.320 4.640 0.000 0.000 0.215 149 D C 1.136 177.441 176.300 0.008 0.000 1.086 149 D CA 3.075 57.070 54.000 -0.008 0.000 0.891 149 D CB -1.968 nan 40.800 nan 0.000 1.019 149 D HN 0.696 nan 8.370 nan 0.000 0.494 150 T N -3.640 110.917 114.554 0.004 0.000 0.541 150 T HA 0.350 4.700 4.350 0.000 0.000 0.774 150 T C 1.317 176.027 174.700 0.016 0.000 0.992 150 T CA 2.298 64.404 62.100 0.009 0.000 4.077 150 T CB -1.685 nan 68.868 nan 0.000 2.303 150 T HN 1.920 nan 8.240 nan 0.000 0.398 151 S N 0.196 115.906 115.700 0.017 0.000 2.701 151 S HA 0.516 4.986 4.470 0.000 0.000 0.220 151 S C 1.691 176.310 174.600 0.032 0.000 0.954 151 S CA 1.045 59.259 58.200 0.023 0.000 0.936 151 S CB -0.274 nan 63.200 nan 0.000 0.777 151 S HN 2.047 nan 8.310 nan 0.000 0.518 152 G N 1.244 110.064 108.800 0.033 0.000 2.843 152 G HA2 0.517 4.477 3.960 0.000 0.000 0.275 152 G HA3 0.517 4.477 3.960 0.000 0.000 0.275 152 G C 0.133 175.064 174.900 0.051 0.000 0.709 152 G CA 0.603 45.727 45.100 0.040 0.000 2.089 152 G HN 1.097 nan 8.290 nan 0.000 0.571 153 K N -0.875 119.559 120.400 0.057 0.000 2.946 153 K HA 0.515 4.835 4.320 0.000 0.000 0.335 153 K C -0.364 176.285 176.600 0.083 0.000 1.251 153 K CA 0.074 56.406 56.287 0.075 0.000 1.007 153 K CB -0.886 nan 32.500 nan 0.000 1.323 153 K HN 1.140 nan 8.250 nan 0.000 0.419 154 D N 0.777 121.241 120.400 0.106 0.000 2.361 154 D HA 0.478 5.118 4.640 0.000 0.000 0.239 154 D C 1.684 178.067 176.300 0.138 0.000 1.200 154 D CA 0.393 54.461 54.000 0.113 0.000 0.915 154 D CB 0.873 nan 40.800 nan 0.000 1.170 154 D HN 1.315 nan 8.370 nan 0.000 0.444 155 V N -0.340 119.651 119.914 0.128 0.000 2.311 155 V HA -0.290 3.830 4.120 0.000 0.000 0.259 155 V C 2.249 178.452 176.094 0.182 0.000 1.086 155 V CA 2.547 64.925 62.300 0.131 0.000 1.078 155 V CB -0.871 31.027 31.823 0.125 0.000 0.668 155 V HN 0.736 nan 8.190 nan 0.000 0.452 156 F N 0.108 120.121 119.950 0.106 0.000 2.134 156 F HA -0.165 4.362 4.527 0.000 0.000 0.299 156 F C 2.562 178.469 175.800 0.178 0.000 1.097 156 F CA 1.933 60.029 58.000 0.160 0.000 1.264 156 F CB -0.267 38.807 39.000 0.123 0.000 1.001 156 F HN 0.087 nan 8.300 nan 0.000 0.479 157 Q N 0.454 120.332 119.800 0.130 0.000 2.167 157 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 157 Q C 2.150 178.154 176.000 0.006 0.000 0.970 157 Q CA 1.248 57.077 55.803 0.044 0.000 0.855 157 Q CB -0.072 28.733 28.738 0.112 0.000 0.911 157 Q HN 0.499 nan 8.270 nan 0.000 0.438 158 K N 0.526 120.945 120.400 0.032 0.000 1.985 158 K HA -0.125 4.195 4.320 0.000 0.000 0.210 158 K C 2.117 178.731 176.600 0.023 0.000 1.047 158 K CA 1.128 57.434 56.287 0.032 0.000 0.932 158 K CB -0.070 32.456 32.500 0.044 0.000 0.716 158 K HN 0.054 nan 8.250 nan 0.000 0.439 159 K N 1.118 121.515 120.400 -0.004 0.000 2.089 159 K HA -0.253 4.067 4.320 0.000 0.000 0.210 159 K C 2.237 178.852 176.600 0.025 0.000 1.048 159 K CA 1.637 57.893 56.287 -0.051 0.000 0.926 159 K CB -0.147 32.241 32.500 -0.187 0.000 0.714 159 K HN 0.124 nan 8.250 nan 0.000 0.448 160 K N 1.268 121.662 120.400 -0.009 0.000 2.007 160 K HA -0.081 4.239 4.320 0.000 0.000 0.206 160 K C 2.210 178.856 176.600 0.077 0.000 1.047 160 K CA 0.845 57.178 56.287 0.077 0.000 0.937 160 K CB -0.079 32.321 32.500 -0.167 0.000 0.718 160 K HN 0.009 nan 8.250 nan 0.000 0.438 161 L N 0.452 121.696 121.223 0.034 0.000 2.043 161 L HA -0.189 4.151 4.340 0.000 0.000 0.212 161 L C 2.550 179.434 176.870 0.024 0.000 1.075 161 L CA 1.586 56.454 54.840 0.046 0.000 0.752 161 L CB -0.813 41.272 42.059 0.043 0.000 0.891 161 L HN 0.481 nan 8.230 nan 0.000 0.432 162 G N -1.262 107.532 108.800 -0.010 0.000 2.433 162 G HA2 -0.308 3.652 3.960 0.000 0.000 0.216 162 G HA3 -0.308 3.652 3.960 0.000 0.000 0.216 162 G C 1.735 176.461 174.900 -0.289 0.000 1.186 162 G CA 0.846 45.846 45.100 -0.167 0.000 0.779 162 G HN 0.443 nan 8.290 nan 0.000 0.543 163 c N 0.383 118.931 118.600 -0.086 0.000 2.411 163 c HA -0.028 4.542 4.570 0.000 0.000 0.279 163 c C 2.994 177.201 174.090 0.195 0.000 1.288 163 c CA 1.403 57.785 56.329 0.087 0.000 1.764 163 c CB -0.906 41.825 42.510 0.368 0.000 1.974 163 c HN 0.557 nan 8.230 nan 0.000 0.498 164 Q N -0.601 119.283 119.800 0.140 0.000 2.187 164 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 164 Q C 2.106 178.163 176.000 0.095 0.000 0.957 164 Q CA 1.025 56.907 55.803 0.132 0.000 0.857 164 Q CB -0.254 28.543 28.738 0.098 0.000 0.929 164 Q HN 0.658 nan 8.270 nan 0.000 0.453 165 L N 0.830 122.099 121.223 0.076 0.000 1.994 165 L HA -0.171 4.169 4.340 0.000 0.000 0.208 165 L C 1.994 178.938 176.870 0.123 0.000 1.071 165 L CA 1.595 56.495 54.840 0.100 0.000 0.745 165 L CB -0.363 41.740 42.059 0.074 0.000 0.892 165 L HN 0.161 nan 8.230 nan 0.000 0.431 166 L N -0.654 120.640 121.223 0.118 0.000 2.083 166 L HA -0.133 4.207 4.340 0.000 0.000 0.209 166 L C 2.533 179.562 176.870 0.264 0.000 1.083 166 L CA 1.141 56.140 54.840 0.266 0.000 0.752 166 L CB -1.467 40.736 42.059 0.241 0.000 0.899 166 L HN 0.504 nan 8.230 nan 0.000 0.433 167 G N 0.369 109.304 108.800 0.225 0.000 2.433 167 G HA2 -0.333 3.627 3.960 0.000 0.000 0.216 167 G HA3 -0.333 3.627 3.960 0.000 0.000 0.216 167 G C 1.637 176.448 174.900 -0.150 0.000 1.186 167 G CA 1.006 46.063 45.100 -0.071 0.000 0.779 167 G HN 0.197 nan 8.290 nan 0.000 0.543 168 K N -0.068 120.271 120.400 -0.101 0.000 2.057 168 K HA -0.161 4.159 4.320 0.000 0.000 0.207 168 K C 2.140 178.615 176.600 -0.207 0.000 1.049 168 K CA 1.287 57.428 56.287 -0.243 0.000 0.931 168 K CB -0.813 31.447 32.500 -0.400 0.000 0.714 168 K HN 0.326 nan 8.250 nan 0.000 0.440 169 Y N 1.528 121.731 120.300 -0.162 0.000 2.128 169 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 169 Y C 2.030 177.882 175.900 -0.081 0.000 1.154 169 Y CA 2.370 60.433 58.100 -0.063 0.000 1.149 169 Y CB -0.578 37.894 38.460 0.020 0.000 0.976 169 Y HN 0.159 nan 8.280 nan 0.000 0.505 170 K N -0.089 120.075 120.400 -0.392 0.000 2.063 170 K HA -0.279 4.041 4.320 0.000 0.000 0.208 170 K C 2.413 178.805 176.600 -0.348 0.000 1.048 170 K CA 1.921 57.926 56.287 -0.470 0.000 0.928 170 K CB -0.320 31.941 32.500 -0.398 0.000 0.713 170 K HN 0.532 nan 8.250 nan 0.000 0.442 171 Q N 0.428 120.065 119.800 -0.271 0.000 2.020 171 Q HA -0.154 4.186 4.340 0.000 0.000 0.198 171 Q C 2.125 178.029 176.000 -0.161 0.000 0.974 171 Q CA 1.105 56.788 55.803 -0.200 0.000 0.829 171 Q CB -0.063 28.566 28.738 -0.182 0.000 0.894 171 Q HN 0.357 nan 8.270 nan 0.000 0.433 172 I N 1.376 121.849 120.570 -0.162 0.000 2.226 172 I HA -0.237 3.933 4.170 0.000 0.000 0.245 172 I C 2.374 178.438 176.117 -0.089 0.000 1.100 172 I CA 0.824 62.070 61.300 -0.090 0.000 1.374 172 I CB -0.799 37.172 38.000 -0.048 0.000 1.057 172 I HN 0.299 nan 8.210 nan 0.000 0.413 173 I N 1.405 121.893 120.570 -0.138 0.000 2.208 173 I HA -0.246 3.924 4.170 0.000 0.000 0.245 173 I C 2.509 178.553 176.117 -0.122 0.000 1.097 173 I CA 1.842 63.055 61.300 -0.144 0.000 1.363 173 I CB -0.650 37.148 38.000 -0.336 0.000 1.051 173 I HN 0.206 nan 8.210 nan 0.000 0.413 174 A N -0.665 122.076 122.820 -0.132 0.000 1.930 174 A HA -0.123 4.197 4.320 0.000 0.000 0.217 174 A C 2.352 179.915 177.584 -0.034 0.000 1.175 174 A CA 1.917 53.905 52.037 -0.082 0.000 0.627 174 A CB -1.087 17.860 19.000 -0.089 0.000 0.815 174 A HN 0.315 nan 8.150 nan 0.000 0.443 175 V N 0.069 119.966 119.914 -0.029 0.000 2.358 175 V HA -0.236 3.884 4.120 0.000 0.000 0.246 175 V C 2.532 178.650 176.094 0.040 0.000 1.047 175 V CA 1.857 64.178 62.300 0.036 0.000 1.035 175 V CB -0.827 31.043 31.823 0.078 0.000 0.658 175 V HN 0.556 nan 8.190 nan 0.000 0.452 176 L N 0.373 121.544 121.223 -0.087 0.000 2.027 176 L HA -0.108 4.232 4.340 0.000 0.000 0.206 176 L C 2.760 179.679 176.870 0.083 0.000 1.074 176 L CA 1.524 56.285 54.840 -0.131 0.000 0.745 176 L CB -0.869 41.053 42.059 -0.228 0.000 0.898 176 L HN 0.340 nan 8.230 nan 0.000 0.433 177 A N 0.487 123.323 122.820 0.027 0.000 2.024 177 A HA -0.238 4.082 4.320 0.000 0.000 0.220 177 A C 2.006 179.646 177.584 0.092 0.000 1.164 177 A CA 2.121 54.185 52.037 0.046 0.000 0.643 177 A CB -0.361 18.639 19.000 0.001 0.000 0.806 177 A HN 0.647 nan 8.150 nan 0.000 0.451 178 Q N -2.236 117.623 119.800 0.098 0.000 2.189 178 Q HA 0.629 4.969 4.340 0.000 0.000 0.223 178 Q C 0.977 177.047 176.000 0.116 0.000 0.828 178 Q CA 0.726 56.587 55.803 0.096 0.000 0.967 178 Q CB -0.304 28.468 28.738 0.057 0.000 1.139 178 Q HN 0.310 nan 8.270 nan 0.000 0.497 179 A N -0.424 122.495 122.820 0.165 0.000 2.251 179 A HA 0.422 4.742 4.320 0.000 0.000 0.209 179 A C -0.240 177.342 177.584 -0.002 0.000 1.187 179 A CA 0.052 52.166 52.037 0.128 0.000 0.823 179 A CB -0.056 19.129 19.000 0.309 0.000 0.846 179 A HN 0.270 nan 8.150 nan 0.000 0.486 180 F N 0.000 120.010 119.950 0.100 0.000 2.286 180 F HA 0.000 4.527 4.527 0.000 0.000 0.279 180 F CA 0.000 58.053 58.000 0.088 0.000 1.383 180 F CB 0.000 39.043 39.000 0.072 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574