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 1y4f_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.003 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 3.373 124.612 121.223 0.026 0.000 2.397 2 L HA 0.561 4.899 4.340 -0.002 0.000 0.271 2 L C 0.860 177.743 176.870 0.022 0.000 1.148 2 L CA 0.175 55.037 54.840 0.036 0.000 0.825 2 L CB 1.466 43.562 42.059 0.062 0.000 1.117 2 L HN 0.915 nan 8.230 nan 0.000 0.456 3 S N 2.010 117.720 115.700 0.017 0.000 2.687 3 S HA 0.435 4.904 4.470 -0.002 0.000 0.283 3 S C -1.974 172.630 174.600 0.006 0.000 1.170 3 S CA -1.359 56.846 58.200 0.009 0.000 1.008 3 S CB 1.600 64.802 63.200 0.004 0.000 1.026 3 S HN 0.358 nan 8.310 nan 0.000 0.541 4 P HA -0.120 nan 4.420 nan 0.000 0.216 4 P C 1.550 178.849 177.300 -0.003 0.000 1.154 4 P CA 2.201 65.301 63.100 -0.000 0.000 0.865 4 P CB -0.261 31.439 31.700 -0.001 0.000 0.789 5 A N -0.381 122.437 122.820 -0.003 0.000 1.898 5 A HA -0.206 4.112 4.320 -0.002 0.000 0.216 5 A C 2.036 179.616 177.584 -0.006 0.000 1.181 5 A CA 1.910 53.943 52.037 -0.005 0.000 0.620 5 A CB -1.363 17.633 19.000 -0.006 0.000 0.819 5 A HN 0.094 nan 8.150 nan 0.000 0.442 6 D N -0.009 120.391 120.400 -0.001 0.000 2.133 6 D HA -0.159 4.480 4.640 -0.002 0.000 0.195 6 D C 1.900 178.191 176.300 -0.014 0.000 0.997 6 D CA 1.520 55.522 54.000 0.004 0.000 0.840 6 D CB -0.251 40.564 40.800 0.024 0.000 0.947 6 D HN 0.496 nan 8.370 nan 0.000 0.452 7 K N -0.021 120.370 120.400 -0.015 0.000 2.026 7 K HA -0.080 4.239 4.320 -0.002 0.000 0.208 7 K C 2.254 178.825 176.600 -0.049 0.000 1.048 7 K CA 1.244 57.509 56.287 -0.037 0.000 0.929 7 K CB -0.198 32.291 32.500 -0.019 0.000 0.713 7 K HN 0.023 nan 8.250 nan 0.000 0.439 8 T N 1.076 115.613 114.554 -0.028 0.000 2.684 8 T HA -0.138 4.211 4.350 -0.002 0.000 0.267 8 T C 1.485 176.172 174.700 -0.022 0.000 1.036 8 T CA 1.633 63.720 62.100 -0.022 0.000 1.148 8 T CB -0.364 68.496 68.868 -0.012 0.000 0.863 8 T HN 0.342 nan 8.240 nan 0.000 0.436 9 N N 0.196 118.884 118.700 -0.021 0.000 2.120 9 N HA -0.081 4.658 4.740 -0.002 0.000 0.188 9 N C 1.842 177.340 175.510 -0.020 0.000 1.024 9 N CA 0.875 53.917 53.050 -0.013 0.000 0.852 9 N CB -0.139 38.341 38.487 -0.010 0.000 1.003 9 N HN 0.127 nan 8.380 nan 0.000 0.424 10 V N 1.740 121.611 119.914 -0.073 0.000 2.358 10 V HA -0.189 3.930 4.120 -0.002 0.000 0.246 10 V C 2.051 178.087 176.094 -0.098 0.000 1.047 10 V CA 1.513 63.719 62.300 -0.158 0.000 1.035 10 V CB -0.342 31.222 31.823 -0.431 0.000 0.658 10 V HN 0.272 nan 8.190 nan 0.000 0.452 11 K N 0.338 120.689 120.400 -0.082 0.000 2.057 11 K HA -0.141 4.178 4.320 -0.002 0.000 0.207 11 K C 2.322 178.946 176.600 0.040 0.000 1.049 11 K CA 1.508 57.782 56.287 -0.021 0.000 0.931 11 K CB -0.419 32.061 32.500 -0.032 0.000 0.714 11 K HN 0.472 nan 8.250 nan 0.000 0.440 12 A N 1.770 124.606 122.820 0.026 0.000 1.858 12 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 12 A C 2.438 180.061 177.584 0.066 0.000 1.190 12 A CA 1.963 54.023 52.037 0.038 0.000 0.617 12 A CB -0.760 18.255 19.000 0.025 0.000 0.827 12 A HN 0.334 nan 8.150 nan 0.000 0.443 13 A N -1.683 121.190 122.820 0.088 0.000 1.877 13 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 13 A C 2.176 179.853 177.584 0.154 0.000 1.186 13 A CA 1.353 53.466 52.037 0.127 0.000 0.620 13 A CB -0.967 18.130 19.000 0.161 0.000 0.822 13 A HN 0.814 nan 8.150 nan 0.000 0.443 14 W N 0.655 121.946 121.300 -0.015 0.000 2.374 14 W HA -0.132 4.527 4.660 -0.001 0.000 0.288 14 W C 2.146 178.663 176.519 -0.002 0.000 1.218 14 W CA 1.340 58.680 57.345 -0.009 0.000 1.245 14 W CB -0.315 29.105 29.460 -0.066 0.000 1.126 14 W HN 0.424 nan 8.180 nan 0.000 0.545 15 G N 0.563 109.428 108.800 0.107 0.000 2.432 15 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.219 15 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.219 15 G C 1.578 176.456 174.900 -0.036 0.000 1.135 15 G CA 0.666 45.782 45.100 0.025 0.000 0.767 15 G HN 0.032 nan 8.290 nan 0.000 0.550 16 K N 0.258 120.646 120.400 -0.020 0.000 2.228 16 K HA 0.112 4.431 4.320 -0.002 0.000 0.202 16 K C 2.594 179.166 176.600 -0.045 0.000 1.051 16 K CA 0.250 56.529 56.287 -0.013 0.000 0.960 16 K CB -0.468 32.052 32.500 0.033 0.000 0.743 16 K HN 0.278 nan 8.250 nan 0.000 0.458 17 V N 0.703 120.525 119.914 -0.152 0.000 2.295 17 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 17 V C 1.806 177.700 176.094 -0.335 0.000 1.049 17 V CA 1.773 63.914 62.300 -0.265 0.000 1.024 17 V CB -1.154 30.233 31.823 -0.727 0.000 0.648 17 V HN 0.573 nan 8.190 nan 0.000 0.447 18 G N 0.167 108.763 108.800 -0.341 0.000 2.672 18 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.324 18 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.324 18 G C 0.748 175.450 174.900 -0.330 0.000 1.286 18 G CA 0.629 45.565 45.100 -0.274 0.000 1.004 18 G HN 1.429 nan 8.290 nan 0.000 0.548 19 A N -0.363 122.236 122.820 -0.368 0.000 2.543 19 A HA 0.506 4.825 4.320 -0.002 0.000 0.258 19 A C 1.091 178.360 177.584 -0.526 0.000 1.391 19 A CA 1.072 52.887 52.037 -0.369 0.000 1.066 19 A CB -0.462 18.352 19.000 -0.310 0.000 0.972 19 A HN 0.654 nan 8.150 nan 0.000 0.560 20 H N -1.418 117.363 119.070 -0.482 0.000 3.170 20 H HA 0.298 4.853 4.556 -0.002 0.000 0.264 20 H C 2.154 176.946 175.328 -0.893 0.000 1.113 20 H CA 0.488 56.068 56.048 -0.780 0.000 1.194 20 H CB 0.120 29.136 29.762 -1.244 0.000 1.553 20 H HN 0.541 nan 8.280 nan 0.000 0.538 21 A N 1.051 123.570 122.820 -0.501 0.000 1.881 21 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 21 A C 2.682 180.170 177.584 -0.160 0.000 1.215 21 A CA 2.255 54.092 52.037 -0.333 0.000 0.648 21 A CB -1.290 17.624 19.000 -0.143 0.000 0.832 21 A HN 0.447 nan 8.150 nan 0.000 0.455 22 G N -0.681 108.049 108.800 -0.118 0.000 2.553 22 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 22 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 22 G C 1.504 176.371 174.900 -0.054 0.000 1.195 22 G CA 1.390 46.459 45.100 -0.053 0.000 0.779 22 G HN 0.754 nan 8.290 nan 0.000 0.577 23 E N -0.671 119.464 120.200 -0.108 0.000 2.085 23 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 23 E C 2.258 178.883 176.600 0.042 0.000 0.994 23 E CA 1.188 57.549 56.400 -0.065 0.000 0.801 23 E CB -0.271 29.359 29.700 -0.117 0.000 0.743 23 E HN 0.513 nan 8.360 nan 0.000 0.453 24 Y N 0.200 120.404 120.300 -0.160 0.000 2.242 24 Y HA 0.030 4.578 4.550 -0.002 0.000 0.291 24 Y C 2.548 178.403 175.900 -0.074 0.000 1.137 24 Y CA 0.929 58.921 58.100 -0.179 0.000 1.181 24 Y CB -1.280 37.037 38.460 -0.239 0.000 0.989 24 Y HN 0.187 nan 8.280 nan 0.000 0.527 25 G N -0.243 108.625 108.800 0.114 0.000 2.440 25 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.218 25 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.218 25 G C 1.958 176.869 174.900 0.018 0.000 1.154 25 G CA 1.259 46.401 45.100 0.070 0.000 0.767 25 G HN 0.456 nan 8.290 nan 0.000 0.552 26 A N 0.529 123.360 122.820 0.018 0.000 1.930 26 A HA 0.040 4.359 4.320 -0.002 0.000 0.217 26 A C 2.140 179.725 177.584 0.002 0.000 1.175 26 A CA 1.911 53.953 52.037 0.008 0.000 0.627 26 A CB -0.413 18.590 19.000 0.005 0.000 0.815 26 A HN 0.487 nan 8.150 nan 0.000 0.443 27 E N 0.075 120.288 120.200 0.021 0.000 2.077 27 E HA -0.138 4.211 4.350 -0.002 0.000 0.193 27 E C 2.099 178.690 176.600 -0.016 0.000 0.989 27 E CA 1.062 57.474 56.400 0.021 0.000 0.800 27 E CB -0.262 29.473 29.700 0.059 0.000 0.746 27 E HN 0.526 nan 8.360 nan 0.000 0.452 28 A N 1.123 123.929 122.820 -0.022 0.000 1.883 28 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 28 A C 2.212 179.721 177.584 -0.126 0.000 1.186 28 A CA 1.318 53.323 52.037 -0.053 0.000 0.624 28 A CB -0.730 18.258 19.000 -0.021 0.000 0.822 28 A HN 0.319 nan 8.150 nan 0.000 0.444 29 L N -0.941 120.178 121.223 -0.174 0.000 2.012 29 L HA -0.235 4.103 4.340 -0.002 0.000 0.210 29 L C 2.716 179.315 176.870 -0.452 0.000 1.073 29 L CA 2.007 56.599 54.840 -0.412 0.000 0.748 29 L CB -0.551 41.337 42.059 -0.285 0.000 0.891 29 L HN 0.585 nan 8.230 nan 0.000 0.431 30 E N 0.254 120.386 120.200 -0.114 0.000 2.077 30 E HA -0.238 4.111 4.350 -0.002 0.000 0.193 30 E C 2.367 178.976 176.600 0.015 0.000 0.989 30 E CA 1.067 57.499 56.400 0.053 0.000 0.800 30 E CB 0.100 29.851 29.700 0.085 0.000 0.746 30 E HN 0.339 nan 8.360 nan 0.000 0.452 31 R N 0.014 120.494 120.500 -0.033 0.000 2.091 31 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 31 R C 2.543 178.833 176.300 -0.017 0.000 1.136 31 R CA 1.878 57.962 56.100 -0.026 0.000 0.959 31 R CB -0.333 29.944 30.300 -0.039 0.000 0.856 31 R HN 0.344 nan 8.270 nan 0.000 0.437 32 M N -0.055 119.505 119.600 -0.067 0.000 2.099 32 M HA -0.146 4.332 4.480 -0.002 0.000 0.262 32 M C 1.401 177.750 176.300 0.082 0.000 1.067 32 M CA 1.735 57.054 55.300 0.032 0.000 1.124 32 M CB -0.030 32.489 32.600 -0.135 0.000 1.353 32 M HN 0.007 nan 8.290 nan 0.000 0.410 33 F N 0.923 120.921 119.950 0.081 0.000 2.126 33 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 33 F C 2.142 177.966 175.800 0.040 0.000 1.096 33 F CA 1.302 59.340 58.000 0.062 0.000 1.255 33 F CB -1.179 37.831 39.000 0.016 0.000 0.997 33 F HN 0.161 nan 8.300 nan 0.000 0.479 34 L N -1.431 119.900 121.223 0.180 0.000 2.072 34 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 34 L C 2.366 179.205 176.870 -0.051 0.000 1.079 34 L CA 1.172 56.051 54.840 0.064 0.000 0.752 34 L CB -0.727 41.355 42.059 0.039 0.000 0.906 34 L HN 0.024 nan 8.230 nan 0.000 0.436 35 S N -0.835 114.759 115.700 -0.176 0.000 2.414 35 S HA 0.057 4.525 4.470 -0.002 0.000 0.227 35 S C 0.281 174.439 174.600 -0.737 0.000 1.022 35 S CA 0.704 58.584 58.200 -0.535 0.000 0.958 35 S CB 0.074 62.783 63.200 -0.818 0.000 0.797 35 S HN 0.178 nan 8.310 nan 0.000 0.493 36 F N 0.656 120.664 119.950 0.098 0.000 2.660 36 F HA 0.407 4.933 4.527 -0.002 0.000 0.352 36 F C -2.369 173.516 175.800 0.143 0.000 1.257 36 F CA -2.474 55.589 58.000 0.104 0.000 1.200 36 F CB 1.003 40.061 39.000 0.096 0.000 1.473 36 F HN -0.071 nan 8.300 nan 0.000 0.561 37 P HA -0.169 nan 4.420 nan 0.000 0.221 37 P C 1.776 179.197 177.300 0.202 0.000 1.145 37 P CA 1.655 64.869 63.100 0.191 0.000 0.795 37 P CB -0.061 31.706 31.700 0.112 0.000 0.775 38 T N -3.971 110.708 114.554 0.209 0.000 2.929 38 T HA -0.155 4.194 4.350 -0.002 0.000 0.271 38 T C 1.664 176.509 174.700 0.242 0.000 1.085 38 T CA 1.808 64.015 62.100 0.178 0.000 1.125 38 T CB -1.746 67.218 68.868 0.160 0.000 0.874 38 T HN 0.234 nan 8.240 nan 0.000 0.494 39 T N -0.065 114.698 114.554 0.348 0.000 3.007 39 T HA 0.057 4.406 4.350 -0.002 0.000 0.270 39 T C 1.777 176.838 174.700 0.601 0.000 1.107 39 T CA 0.607 63.002 62.100 0.492 0.000 1.118 39 T CB -0.428 68.706 68.868 0.443 0.000 0.889 39 T HN 0.445 nan 8.240 nan 0.000 0.506 40 K N 1.305 121.948 120.400 0.405 0.000 2.283 40 K HA -0.053 4.265 4.320 -0.002 0.000 0.202 40 K C 2.641 179.339 176.600 0.164 0.000 1.048 40 K CA 1.517 57.936 56.287 0.220 0.000 0.948 40 K CB -0.476 32.037 32.500 0.022 0.000 0.742 40 K HN 0.674 nan 8.250 nan 0.000 0.458 41 T N -1.434 113.160 114.554 0.067 0.000 2.946 41 T HA -0.191 4.158 4.350 -0.002 0.000 0.271 41 T C 1.446 176.001 174.700 -0.242 0.000 1.104 41 T CA 1.076 63.098 62.100 -0.130 0.000 1.114 41 T CB -0.348 68.361 68.868 -0.265 0.000 0.867 41 T HN 0.188 nan 8.240 nan 0.000 0.513 42 Y N -0.063 120.257 120.300 0.034 0.000 2.511 42 Y HA 0.427 4.976 4.550 -0.002 0.000 0.279 42 Y C 0.460 176.069 175.900 -0.485 0.000 1.157 42 Y CA -0.898 57.071 58.100 -0.219 0.000 1.300 42 Y CB 0.139 38.419 38.460 -0.300 0.000 1.052 42 Y HN 0.259 nan 8.280 nan 0.000 0.529 43 F N 0.025 119.971 119.950 -0.007 0.000 2.688 43 F HA 0.339 4.865 4.527 -0.002 0.000 0.376 43 F C -1.846 173.895 175.800 -0.099 0.000 1.428 43 F CA -1.962 55.906 58.000 -0.219 0.000 1.156 43 F CB 0.654 39.347 39.000 -0.512 0.000 1.141 43 F HN -0.128 nan 8.300 nan 0.000 0.521 44 P HA -0.162 nan 4.420 nan 0.000 0.226 44 P C 1.123 178.549 177.300 0.209 0.000 1.153 44 P CA 1.502 64.686 63.100 0.141 0.000 0.777 44 P CB -0.119 31.627 31.700 0.077 0.000 0.794 45 H N -3.074 116.048 119.070 0.086 0.000 2.539 45 H HA 0.196 4.751 4.556 -0.002 0.000 0.269 45 H C 0.127 175.643 175.328 0.313 0.000 0.980 45 H CA -0.662 55.477 56.048 0.152 0.000 1.152 45 H CB -0.809 29.030 29.762 0.130 0.000 1.407 45 H HN -0.015 nan 8.280 nan 0.000 0.564 46 F N 2.382 122.154 119.950 -0.297 0.000 2.379 46 F HA 0.216 4.742 4.527 -0.002 0.000 0.332 46 F C 0.536 176.258 175.800 -0.130 0.000 1.096 46 F CA -1.676 56.179 58.000 -0.243 0.000 1.105 46 F CB 1.174 40.040 39.000 -0.224 0.000 1.189 46 F HN 0.018 nan 8.300 nan 0.000 0.515 47 D N 2.998 123.394 120.400 -0.007 0.000 2.317 47 D HA 0.172 4.810 4.640 -0.002 0.000 0.252 47 D C 0.121 176.401 176.300 -0.032 0.000 1.174 47 D CA 0.218 54.201 54.000 -0.028 0.000 0.866 47 D CB 0.557 41.320 40.800 -0.061 0.000 1.127 47 D HN 0.502 nan 8.370 nan 0.000 0.467 48 L N 2.753 123.951 121.223 -0.042 0.000 2.818 48 L HA 0.132 4.471 4.340 -0.002 0.000 0.243 48 L C 0.797 177.654 176.870 -0.021 0.000 1.185 48 L CA -0.374 54.419 54.840 -0.079 0.000 0.988 48 L CB -0.132 41.787 42.059 -0.233 0.000 1.292 48 L HN 0.331 nan 8.230 nan 0.000 0.519 49 S N -1.950 113.749 115.700 -0.002 0.000 2.584 49 S HA 0.037 4.506 4.470 -0.002 0.000 0.270 49 S C 0.086 174.723 174.600 0.062 0.000 1.346 49 S CA -0.448 57.774 58.200 0.036 0.000 1.018 49 S CB 0.513 63.731 63.200 0.030 0.000 0.899 49 S HN 0.336 nan 8.310 nan 0.000 0.542 50 H N 0.854 119.935 119.070 0.017 0.000 3.094 50 H HA 0.349 4.903 4.556 -0.002 0.000 0.320 50 H C 1.664 177.002 175.328 0.016 0.000 1.000 50 H CA 1.766 57.828 56.048 0.024 0.000 1.413 50 H CB -0.326 29.447 29.762 0.018 0.000 1.405 50 H HN 1.187 nan 8.280 nan 0.000 0.586 51 G N 3.016 111.524 108.800 -0.488 0.000 2.179 51 G HA2 -0.360 3.599 3.960 -0.002 0.000 0.260 51 G HA3 -0.360 3.599 3.960 -0.002 0.000 0.260 51 G C 0.543 175.369 174.900 -0.124 0.000 0.977 51 G CA 0.546 45.477 45.100 -0.282 0.000 0.641 51 G HN 1.005 nan 8.290 nan 0.000 0.533 52 S N 0.256 115.901 115.700 -0.092 0.000 2.571 52 S HA 0.395 4.864 4.470 -0.002 0.000 0.298 52 S C 1.860 176.407 174.600 -0.088 0.000 1.280 52 S CA 0.808 58.964 58.200 -0.074 0.000 1.052 52 S CB 0.941 64.101 63.200 -0.067 0.000 0.799 52 S HN 1.778 nan 8.310 nan 0.000 0.501 53 A N 4.015 126.778 122.820 -0.095 0.000 1.970 53 A HA 0.000 4.319 4.320 -0.002 0.000 0.216 53 A C 2.203 179.703 177.584 -0.138 0.000 1.170 53 A CA 1.206 53.187 52.037 -0.094 0.000 0.645 53 A CB -0.569 18.384 19.000 -0.078 0.000 0.816 53 A HN 0.948 nan 8.150 nan 0.000 0.447 54 Q N -0.406 119.248 119.800 -0.244 0.000 2.079 54 Q HA -0.100 4.239 4.340 -0.002 0.000 0.200 54 Q C 2.100 177.905 176.000 -0.324 0.000 0.974 54 Q CA 1.602 57.120 55.803 -0.475 0.000 0.840 54 Q CB -0.255 27.915 28.738 -0.946 0.000 0.898 54 Q HN 0.503 nan 8.270 nan 0.000 0.430 55 V N 1.175 121.002 119.914 -0.145 0.000 2.295 55 V HA -0.259 3.859 4.120 -0.002 0.000 0.246 55 V C 2.135 178.269 176.094 0.067 0.000 1.049 55 V CA 1.511 63.856 62.300 0.076 0.000 1.024 55 V CB -0.477 31.402 31.823 0.093 0.000 0.648 55 V HN 0.231 nan 8.190 nan 0.000 0.447 56 K N 0.868 121.266 120.400 -0.003 0.000 2.032 56 K HA -0.137 4.182 4.320 -0.002 0.000 0.209 56 K C 2.269 178.883 176.600 0.023 0.000 1.048 56 K CA 1.751 58.037 56.287 -0.002 0.000 0.927 56 K CB -1.295 31.188 32.500 -0.028 0.000 0.712 56 K HN 0.538 nan 8.250 nan 0.000 0.441 57 G N 0.110 108.921 108.800 0.018 0.000 2.422 57 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 57 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 57 G C 1.580 176.563 174.900 0.138 0.000 1.146 57 G CA 1.237 46.367 45.100 0.051 0.000 0.769 57 G HN 0.421 nan 8.290 nan 0.000 0.547 58 H N 0.664 119.791 119.070 0.095 0.000 2.403 58 H HA 0.094 4.649 4.556 -0.002 0.000 0.298 58 H C 2.635 178.062 175.328 0.165 0.000 1.059 58 H CA 1.468 57.643 56.048 0.212 0.000 1.363 58 H CB -0.541 29.482 29.762 0.436 0.000 1.410 58 H HN 0.193 nan 8.280 nan 0.000 0.528 59 G N 0.515 109.325 108.800 0.016 0.000 2.440 59 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.218 59 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.218 59 G C 1.764 176.655 174.900 -0.014 0.000 1.154 59 G CA 1.016 46.095 45.100 -0.036 0.000 0.767 59 G HN 0.482 nan 8.290 nan 0.000 0.552 60 K N 0.604 121.014 120.400 0.016 0.000 2.026 60 K HA -0.033 4.285 4.320 -0.002 0.000 0.208 60 K C 2.433 179.061 176.600 0.048 0.000 1.048 60 K CA 1.438 57.744 56.287 0.031 0.000 0.929 60 K CB -0.190 32.330 32.500 0.032 0.000 0.713 60 K HN 0.234 nan 8.250 nan 0.000 0.439 61 K N 0.104 120.536 120.400 0.052 0.000 2.097 61 K HA -0.094 4.224 4.320 -0.002 0.000 0.206 61 K C 2.010 178.641 176.600 0.051 0.000 1.049 61 K CA 1.404 57.738 56.287 0.078 0.000 0.933 61 K CB -0.063 32.526 32.500 0.150 0.000 0.717 61 K HN -0.012 nan 8.250 nan 0.000 0.442 62 V N 1.378 121.270 119.914 -0.036 0.000 2.295 62 V HA -0.254 3.864 4.120 -0.002 0.000 0.246 62 V C 2.353 178.493 176.094 0.077 0.000 1.049 62 V CA 2.065 64.357 62.300 -0.014 0.000 1.024 62 V CB -0.622 31.139 31.823 -0.103 0.000 0.648 62 V HN 0.364 nan 8.190 nan 0.000 0.447 63 A N -0.199 122.691 122.820 0.117 0.000 1.902 63 A HA -0.253 4.065 4.320 -0.002 0.000 0.217 63 A C 1.979 179.712 177.584 0.248 0.000 1.181 63 A CA 2.038 54.225 52.037 0.249 0.000 0.623 63 A CB -0.649 18.476 19.000 0.207 0.000 0.818 63 A HN 0.533 nan 8.150 nan 0.000 0.443 64 D N 0.058 120.552 120.400 0.156 0.000 2.144 64 D HA -0.057 4.582 4.640 -0.002 0.000 0.199 64 D C 2.187 178.558 176.300 0.119 0.000 0.984 64 D CA 1.520 55.603 54.000 0.139 0.000 0.834 64 D CB -0.380 40.481 40.800 0.103 0.000 0.955 64 D HN 0.430 nan 8.370 nan 0.000 0.465 65 A N 0.307 123.186 122.820 0.099 0.000 1.930 65 A HA -0.075 4.244 4.320 -0.002 0.000 0.217 65 A C 2.344 179.946 177.584 0.031 0.000 1.175 65 A CA 0.733 52.814 52.037 0.073 0.000 0.627 65 A CB -0.602 18.443 19.000 0.075 0.000 0.815 65 A HN 0.206 nan 8.150 nan 0.000 0.443 66 L N -0.984 120.243 121.223 0.007 0.000 2.093 66 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 66 L C 2.742 179.441 176.870 -0.286 0.000 1.085 66 L CA 1.611 56.363 54.840 -0.147 0.000 0.755 66 L CB -0.817 41.088 42.059 -0.255 0.000 0.904 66 L HN 0.311 nan 8.230 nan 0.000 0.435 67 T N -0.576 113.931 114.554 -0.079 0.000 2.746 67 T HA -0.197 4.151 4.350 -0.002 0.000 0.267 67 T C 1.696 176.391 174.700 -0.009 0.000 1.039 67 T CA 1.774 63.887 62.100 0.022 0.000 1.142 67 T CB -0.284 68.776 68.868 0.320 0.000 0.866 67 T HN 0.266 nan 8.240 nan 0.000 0.444 68 N N 1.141 119.868 118.700 0.045 0.000 2.120 68 N HA -0.028 4.710 4.740 -0.002 0.000 0.188 68 N C 1.870 177.439 175.510 0.099 0.000 1.024 68 N CA 1.373 54.478 53.050 0.091 0.000 0.852 68 N CB -0.382 38.184 38.487 0.131 0.000 1.003 68 N HN 0.364 nan 8.380 nan 0.000 0.424 69 A N -0.237 122.619 122.820 0.060 0.000 1.930 69 A HA -0.051 4.267 4.320 -0.002 0.000 0.217 69 A C 2.359 179.998 177.584 0.091 0.000 1.175 69 A CA 1.401 53.501 52.037 0.104 0.000 0.627 69 A CB -0.770 18.287 19.000 0.095 0.000 0.815 69 A HN 0.169 nan 8.150 nan 0.000 0.443 70 V N -0.138 119.743 119.914 -0.054 0.000 2.343 70 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 70 V C 3.000 179.009 176.094 -0.142 0.000 1.051 70 V CA 1.888 64.065 62.300 -0.205 0.000 1.036 70 V CB -1.162 30.419 31.823 -0.403 0.000 0.654 70 V HN 0.598 nan 8.190 nan 0.000 0.451 71 A N -1.506 121.218 122.820 -0.159 0.000 2.067 71 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 71 A C 1.548 178.839 177.584 -0.489 0.000 1.158 71 A CA 1.274 53.131 52.037 -0.300 0.000 0.661 71 A CB -0.407 18.384 19.000 -0.349 0.000 0.801 71 A HN 0.697 nan 8.150 nan 0.000 0.452 72 H N -1.393 117.680 119.070 0.005 0.000 2.528 72 H HA 0.220 4.775 4.556 -0.003 0.000 0.256 72 H C 1.162 176.502 175.328 0.020 0.000 1.204 72 H CA -0.064 55.990 56.048 0.012 0.000 0.955 72 H CB 0.241 30.011 29.762 0.014 0.000 1.817 72 H HN 0.186 nan 8.280 nan 0.000 0.579 73 V N 0.487 120.442 119.914 0.068 0.000 2.568 73 V HA -0.175 3.944 4.120 -0.002 0.000 0.253 73 V C 1.193 177.329 176.094 0.071 0.000 1.072 73 V CA 1.902 64.247 62.300 0.075 0.000 1.084 73 V CB 0.109 31.941 31.823 0.016 0.000 0.676 73 V HN 0.409 nan 8.190 nan 0.000 0.469 74 D N -0.524 119.914 120.400 0.063 0.000 2.328 74 D HA 0.058 4.697 4.640 -0.002 0.000 0.221 74 D C 0.378 176.710 176.300 0.054 0.000 1.072 74 D CA 0.550 54.581 54.000 0.051 0.000 0.850 74 D CB 0.457 41.281 40.800 0.040 0.000 0.922 74 D HN 0.540 nan 8.370 nan 0.000 0.516 75 D N -0.410 120.034 120.400 0.072 0.000 2.996 75 D HA 0.104 4.743 4.640 -0.002 0.000 0.343 75 D C 1.512 177.835 176.300 0.037 0.000 1.574 75 D CA -0.073 53.954 54.000 0.046 0.000 0.773 75 D CB 0.090 40.913 40.800 0.039 0.000 1.241 75 D HN -0.177 nan 8.370 nan 0.000 0.469 76 M N 0.162 119.790 119.600 0.047 0.000 2.106 76 M HA -0.053 4.426 4.480 -0.002 0.000 0.259 76 M C -0.825 175.472 176.300 -0.005 0.000 1.068 76 M CA 1.780 57.100 55.300 0.032 0.000 1.100 76 M CB -1.122 31.493 32.600 0.024 0.000 1.351 76 M HN 0.096 nan 8.290 nan 0.000 0.404 77 P HA -0.077 nan 4.420 nan 0.000 0.220 77 P C 0.753 178.040 177.300 -0.021 0.000 1.148 77 P CA 1.182 64.266 63.100 -0.026 0.000 0.803 77 P CB -0.190 31.495 31.700 -0.025 0.000 0.782 78 N N -0.535 118.151 118.700 -0.024 0.000 2.336 78 N HA 0.012 4.751 4.740 -0.002 0.000 0.177 78 N C 1.719 177.198 175.510 -0.053 0.000 1.018 78 N CA 1.110 54.140 53.050 -0.034 0.000 0.878 78 N CB -0.598 37.864 38.487 -0.041 0.000 0.997 78 N HN 0.022 nan 8.380 nan 0.000 0.433 79 A N 0.969 123.749 122.820 -0.066 0.000 2.019 79 A HA 0.006 4.325 4.320 -0.002 0.000 0.219 79 A C 1.896 179.467 177.584 -0.021 0.000 1.164 79 A CA 0.894 52.878 52.037 -0.088 0.000 0.644 79 A CB -0.363 18.601 19.000 -0.059 0.000 0.805 79 A HN 0.211 nan 8.150 nan 0.000 0.449 80 L N -1.060 120.159 121.223 -0.008 0.000 2.700 80 L HA 0.121 4.459 4.340 -0.002 0.000 0.234 80 L C 2.167 179.046 176.870 0.014 0.000 1.156 80 L CA 0.170 55.013 54.840 0.006 0.000 0.946 80 L CB 0.022 42.072 42.059 -0.014 0.000 1.216 80 L HN 0.341 nan 8.230 nan 0.000 0.493 81 S N 1.047 116.752 115.700 0.008 0.000 2.368 81 S HA -0.286 4.182 4.470 -0.002 0.000 0.226 81 S C 2.230 176.857 174.600 0.045 0.000 1.044 81 S CA 1.947 60.159 58.200 0.019 0.000 1.062 81 S CB 0.060 63.267 63.200 0.011 0.000 0.931 81 S HN 0.563 nan 8.310 nan 0.000 0.440 82 A N 0.848 123.697 122.820 0.049 0.000 1.908 82 A HA -0.028 4.291 4.320 -0.002 0.000 0.218 82 A C 2.197 179.842 177.584 0.101 0.000 1.181 82 A CA 1.410 53.487 52.037 0.067 0.000 0.627 82 A CB -0.702 18.332 19.000 0.057 0.000 0.818 82 A HN 0.559 nan 8.150 nan 0.000 0.445 83 L N -1.049 120.244 121.223 0.116 0.000 2.109 83 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 83 L C 2.911 179.935 176.870 0.258 0.000 1.086 83 L CA 1.324 56.287 54.840 0.205 0.000 0.760 83 L CB -0.321 41.840 42.059 0.170 0.000 0.910 83 L HN 0.502 nan 8.230 nan 0.000 0.437 84 S N -0.205 115.568 115.700 0.123 0.000 2.356 84 S HA -0.209 4.259 4.470 -0.002 0.000 0.223 84 S C 1.569 176.221 174.600 0.086 0.000 1.032 84 S CA 1.690 59.942 58.200 0.087 0.000 1.005 84 S CB -0.154 63.060 63.200 0.024 0.000 0.867 84 S HN 0.419 nan 8.310 nan 0.000 0.449 85 D N 1.309 121.762 120.400 0.088 0.000 2.097 85 D HA -0.070 4.568 4.640 -0.002 0.000 0.195 85 D C 2.018 178.368 176.300 0.084 0.000 0.989 85 D CA 0.645 54.710 54.000 0.108 0.000 0.827 85 D CB -0.608 40.306 40.800 0.190 0.000 0.966 85 D HN 0.299 nan 8.370 nan 0.000 0.456 86 L N 0.551 121.832 121.223 0.096 0.000 2.012 86 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 86 L C 2.228 179.055 176.870 -0.070 0.000 1.073 86 L CA 1.873 56.726 54.840 0.021 0.000 0.748 86 L CB -0.456 41.611 42.059 0.013 0.000 0.891 86 L HN 0.131 nan 8.230 nan 0.000 0.431 87 H N -0.731 118.348 119.070 0.016 0.000 2.357 87 H HA -0.061 4.494 4.556 -0.002 0.000 0.301 87 H C 2.190 177.400 175.328 -0.196 0.000 1.082 87 H CA 1.581 57.653 56.048 0.039 0.000 1.342 87 H CB -0.115 29.784 29.762 0.228 0.000 1.389 87 H HN 0.467 nan 8.280 nan 0.000 0.511 88 A N 0.033 122.714 122.820 -0.231 0.000 1.898 88 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 88 A C 1.588 178.773 177.584 -0.666 0.000 1.181 88 A CA 1.815 53.411 52.037 -0.734 0.000 0.620 88 A CB -0.481 18.125 19.000 -0.657 0.000 0.819 88 A HN 0.561 nan 8.150 nan 0.000 0.442 89 H N -2.266 116.704 119.070 -0.167 0.000 2.553 89 H HA 0.202 4.757 4.556 -0.002 0.000 0.276 89 H C 1.998 177.255 175.328 -0.118 0.000 0.979 89 H CA 1.061 57.033 56.048 -0.127 0.000 1.268 89 H CB 0.475 30.192 29.762 -0.074 0.000 1.450 89 H HN 0.395 nan 8.280 nan 0.000 0.527 90 K N 0.647 121.028 120.400 -0.032 0.000 2.313 90 K HA 0.104 4.423 4.320 -0.002 0.000 0.215 90 K C 1.688 178.228 176.600 -0.101 0.000 1.109 90 K CA 0.169 56.422 56.287 -0.058 0.000 0.895 90 K CB 0.247 32.715 32.500 -0.054 0.000 1.234 90 K HN 0.100 nan 8.250 nan 0.000 0.463 91 L N 1.014 122.151 121.223 -0.144 0.000 2.056 91 L HA 0.015 4.353 4.340 -0.002 0.000 0.207 91 L C 0.523 177.355 176.870 -0.064 0.000 1.078 91 L CA 0.841 55.597 54.840 -0.139 0.000 0.749 91 L CB -0.417 41.496 42.059 -0.243 0.000 0.901 91 L HN 0.287 nan 8.230 nan 0.000 0.433 92 R N -0.369 120.063 120.500 -0.113 0.000 3.333 92 R HA -0.134 4.205 4.340 -0.002 0.000 0.256 92 R C -0.637 175.744 176.300 0.135 0.000 1.010 92 R CA -0.171 55.857 56.100 -0.120 0.000 0.680 92 R CB -2.202 28.029 30.300 -0.114 0.000 1.102 92 R HN 0.104 nan 8.270 nan 0.000 0.440 93 V N 1.179 121.198 119.914 0.175 0.000 2.555 93 V HA 0.004 4.123 4.120 -0.002 0.000 0.286 93 V C 1.211 177.477 176.094 0.286 0.000 1.044 93 V CA -0.142 62.133 62.300 -0.041 0.000 1.026 93 V CB 1.236 32.911 31.823 -0.246 0.000 0.981 93 V HN 0.218 nan 8.190 nan 0.000 0.480 94 D N 6.709 127.256 120.400 0.245 0.000 2.455 94 D HA 0.042 4.681 4.640 -0.002 0.000 0.241 94 D C -1.531 174.891 176.300 0.204 0.000 1.138 94 D CA -1.189 52.961 54.000 0.250 0.000 0.877 94 D CB 1.916 42.855 40.800 0.231 0.000 1.187 94 D HN 0.269 nan 8.370 nan 0.000 0.451 95 P HA -0.169 nan 4.420 nan 0.000 0.218 95 P C 1.555 178.934 177.300 0.132 0.000 1.146 95 P CA 0.866 64.002 63.100 0.060 0.000 0.813 95 P CB -0.020 31.572 31.700 -0.180 0.000 0.778 96 V N -2.465 117.495 119.914 0.076 0.000 2.594 96 V HA -0.269 3.849 4.120 -0.002 0.000 0.253 96 V C 1.655 177.762 176.094 0.021 0.000 1.069 96 V CA 2.136 64.456 62.300 0.034 0.000 1.082 96 V CB -2.017 29.816 31.823 0.017 0.000 0.680 96 V HN 0.033 nan 8.190 nan 0.000 0.469 97 N N 0.462 119.185 118.700 0.037 0.000 2.289 97 N HA -0.017 4.721 4.740 -0.002 0.000 0.184 97 N C 1.461 176.880 175.510 -0.153 0.000 1.016 97 N CA 1.672 54.676 53.050 -0.077 0.000 0.872 97 N CB -0.450 37.947 38.487 -0.149 0.000 0.973 97 N HN 0.546 nan 8.380 nan 0.000 0.433 98 F N 1.436 121.326 119.950 -0.101 0.000 2.171 98 F HA -0.047 4.479 4.527 -0.001 0.000 0.300 98 F C 2.059 177.802 175.800 -0.096 0.000 1.090 98 F CA 0.991 58.928 58.000 -0.104 0.000 1.293 98 F CB -0.113 38.804 39.000 -0.139 0.000 1.013 98 F HN -0.045 nan 8.300 nan 0.000 0.486 99 K N 0.200 120.638 120.400 0.063 0.000 2.097 99 K HA -0.114 4.205 4.320 -0.002 0.000 0.205 99 K C 2.012 178.573 176.600 -0.065 0.000 1.050 99 K CA 1.174 57.458 56.287 -0.005 0.000 0.938 99 K CB -0.453 32.020 32.500 -0.044 0.000 0.718 99 K HN 0.332 nan 8.250 nan 0.000 0.442 100 L N 0.504 121.627 121.223 -0.168 0.000 2.072 100 L HA -0.155 4.184 4.340 -0.002 0.000 0.205 100 L C 2.414 179.234 176.870 -0.083 0.000 1.079 100 L CA 0.416 55.066 54.840 -0.317 0.000 0.752 100 L CB -0.418 41.303 42.059 -0.562 0.000 0.906 100 L HN 0.113 nan 8.230 nan 0.000 0.436 101 L N -0.555 120.625 121.223 -0.073 0.000 2.093 101 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 101 L C 2.572 179.450 176.870 0.013 0.000 1.085 101 L CA 1.646 56.460 54.840 -0.043 0.000 0.755 101 L CB -0.493 41.504 42.059 -0.104 0.000 0.904 101 L HN 0.073 nan 8.230 nan 0.000 0.435 102 S N -1.185 114.536 115.700 0.034 0.000 2.359 102 S HA -0.284 4.185 4.470 -0.002 0.000 0.224 102 S C 1.940 176.607 174.600 0.113 0.000 1.035 102 S CA 1.491 59.733 58.200 0.071 0.000 1.018 102 S CB -0.664 62.578 63.200 0.069 0.000 0.876 102 S HN 0.756 nan 8.310 nan 0.000 0.448 103 H N 0.781 119.870 119.070 0.032 0.000 2.319 103 H HA -0.109 4.446 4.556 -0.002 0.000 0.297 103 H C 2.121 177.491 175.328 0.071 0.000 1.097 103 H CA 1.882 57.969 56.048 0.064 0.000 1.285 103 H CB -0.828 28.974 29.762 0.067 0.000 1.368 103 H HN 0.382 nan 8.280 nan 0.000 0.495 104 C N 0.011 119.310 119.300 -0.002 0.000 2.435 104 C HA -0.031 4.428 4.460 -0.002 0.000 0.279 104 C C 2.986 177.921 174.990 -0.091 0.000 1.321 104 C CA 0.745 59.712 59.018 -0.085 0.000 1.752 104 C CB -1.144 26.617 27.740 0.034 0.000 1.959 104 C HN 0.548 nan 8.230 nan 0.000 0.500 105 L N 0.104 121.312 121.223 -0.024 0.000 2.056 105 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 105 L C 2.546 179.405 176.870 -0.018 0.000 1.078 105 L CA 1.309 56.160 54.840 0.018 0.000 0.749 105 L CB -0.489 41.632 42.059 0.103 0.000 0.901 105 L HN 0.367 nan 8.230 nan 0.000 0.433 106 L N -1.183 120.022 121.223 -0.030 0.000 2.046 106 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 106 L C 2.532 179.220 176.870 -0.303 0.000 1.077 106 L CA 0.921 55.720 54.840 -0.068 0.000 0.747 106 L CB -0.542 41.526 42.059 0.015 0.000 0.896 106 L HN 0.063 nan 8.230 nan 0.000 0.432 107 V N -0.449 119.268 119.914 -0.329 0.000 2.332 107 V HA -0.306 3.812 4.120 -0.002 0.000 0.248 107 V C 2.563 178.460 176.094 -0.328 0.000 1.055 107 V CA 2.393 64.476 62.300 -0.361 0.000 1.038 107 V CB -0.719 30.900 31.823 -0.340 0.000 0.651 107 V HN 0.498 nan 8.190 nan 0.000 0.450 108 T N 0.536 114.946 114.554 -0.240 0.000 2.746 108 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 108 T C 1.843 176.379 174.700 -0.274 0.000 1.039 108 T CA 1.635 63.617 62.100 -0.196 0.000 1.142 108 T CB -0.292 68.499 68.868 -0.129 0.000 0.866 108 T HN 0.334 nan 8.240 nan 0.000 0.444 109 L N 0.792 121.834 121.223 -0.301 0.000 2.056 109 L HA -0.036 4.303 4.340 -0.002 0.000 0.207 109 L C 3.108 179.684 176.870 -0.489 0.000 1.078 109 L CA 1.160 55.813 54.840 -0.311 0.000 0.749 109 L CB -0.812 41.188 42.059 -0.097 0.000 0.901 109 L HN 0.226 nan 8.230 nan 0.000 0.433 110 A N 0.409 122.703 122.820 -0.876 0.000 1.908 110 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 110 A C 2.526 179.813 177.584 -0.494 0.000 1.181 110 A CA 1.815 53.227 52.037 -1.041 0.000 0.627 110 A CB -0.673 17.627 19.000 -1.167 0.000 0.818 110 A HN 0.403 nan 8.150 nan 0.000 0.445 111 A N -1.964 120.599 122.820 -0.428 0.000 2.015 111 A HA -0.121 4.197 4.320 -0.002 0.000 0.219 111 A C 1.934 179.220 177.584 -0.497 0.000 1.163 111 A CA 1.466 53.256 52.037 -0.411 0.000 0.646 111 A CB -0.599 18.145 19.000 -0.426 0.000 0.806 111 A HN 0.700 nan 8.150 nan 0.000 0.448 112 H N -2.817 116.038 119.070 -0.359 0.000 2.750 112 H HA 0.267 4.821 4.556 -0.002 0.000 0.263 112 H C -0.518 174.697 175.328 -0.188 0.000 0.964 112 H CA 0.225 56.078 56.048 -0.324 0.000 1.205 112 H CB 0.745 30.135 29.762 -0.620 0.000 1.454 112 H HN 0.269 nan 8.280 nan 0.000 0.503 113 L N 2.738 123.925 121.223 -0.061 0.000 2.839 113 L HA 0.244 4.583 4.340 -0.002 0.000 0.259 113 L C -1.657 175.242 176.870 0.047 0.000 1.369 113 L CA -1.603 53.248 54.840 0.020 0.000 0.845 113 L CB 1.327 43.422 42.059 0.060 0.000 1.181 113 L HN -0.074 nan 8.230 nan 0.000 0.529 114 P HA -0.190 nan 4.420 nan 0.000 0.216 114 P C 1.423 178.771 177.300 0.079 0.000 1.153 114 P CA 1.583 64.705 63.100 0.036 0.000 0.858 114 P CB 0.461 32.161 31.700 0.001 0.000 0.789 115 A N 0.537 123.395 122.820 0.064 0.000 1.970 115 A HA -0.123 4.195 4.320 -0.002 0.000 0.216 115 A C 2.031 179.662 177.584 0.078 0.000 1.170 115 A CA 1.167 53.240 52.037 0.061 0.000 0.645 115 A CB -0.688 18.338 19.000 0.043 0.000 0.816 115 A HN 0.199 nan 8.150 nan 0.000 0.447 116 E N -1.067 119.194 120.200 0.101 0.000 2.385 116 E HA -0.012 4.337 4.350 -0.002 0.000 0.194 116 E C 0.174 176.858 176.600 0.140 0.000 1.013 116 E CA 0.020 56.483 56.400 0.106 0.000 0.866 116 E CB -0.425 29.338 29.700 0.105 0.000 0.832 116 E HN 0.527 nan 8.360 nan 0.000 0.500 117 F N 4.322 124.286 119.950 0.023 0.000 2.666 117 F HA 0.079 4.605 4.527 -0.001 0.000 0.362 117 F C 0.490 176.324 175.800 0.056 0.000 1.190 117 F CA -0.413 57.605 58.000 0.030 0.000 1.328 117 F CB -0.397 38.598 39.000 -0.008 0.000 1.682 117 F HN -0.205 nan 8.300 nan 0.000 0.623 118 T N 0.236 114.745 114.554 -0.075 0.000 2.816 118 T HA 0.267 4.615 4.350 -0.002 0.000 0.282 118 T C -1.538 173.068 174.700 -0.158 0.000 0.993 118 T CA -1.603 60.458 62.100 -0.065 0.000 0.994 118 T CB 1.204 70.053 68.868 -0.031 0.000 1.025 118 T HN 0.065 nan 8.240 nan 0.000 0.529 119 P HA -0.068 nan 4.420 nan 0.000 0.216 119 P C 1.653 178.876 177.300 -0.129 0.000 1.153 119 P CA 1.674 64.708 63.100 -0.110 0.000 0.858 119 P CB -0.344 31.315 31.700 -0.069 0.000 0.789 120 A N -0.913 121.852 122.820 -0.091 0.000 1.930 120 A HA -0.125 4.194 4.320 -0.002 0.000 0.217 120 A C 2.331 179.871 177.584 -0.073 0.000 1.175 120 A CA 1.587 53.581 52.037 -0.071 0.000 0.627 120 A CB -1.567 17.406 19.000 -0.045 0.000 0.815 120 A HN 0.046 nan 8.150 nan 0.000 0.443 121 V N -0.660 119.194 119.914 -0.100 0.000 2.453 121 V HA -0.243 3.875 4.120 -0.002 0.000 0.247 121 V C 2.372 178.388 176.094 -0.130 0.000 1.048 121 V CA 2.096 64.339 62.300 -0.095 0.000 1.049 121 V CB -0.951 30.823 31.823 -0.083 0.000 0.672 121 V HN 0.868 nan 8.190 nan 0.000 0.457 122 H N 0.273 119.052 119.070 -0.483 0.000 2.352 122 H HA -0.182 4.373 4.556 -0.002 0.000 0.299 122 H C 2.242 177.476 175.328 -0.156 0.000 1.097 122 H CA 1.477 57.196 56.048 -0.548 0.000 1.311 122 H CB 0.109 29.418 29.762 -0.755 0.000 1.377 122 H HN 0.416 nan 8.280 nan 0.000 0.504 123 A N 0.156 122.962 122.820 -0.023 0.000 1.877 123 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 123 A C 2.600 180.212 177.584 0.048 0.000 1.186 123 A CA 1.786 53.809 52.037 -0.023 0.000 0.620 123 A CB -0.824 18.130 19.000 -0.077 0.000 0.822 123 A HN 0.499 nan 8.150 nan 0.000 0.443 124 S N -0.226 115.496 115.700 0.037 0.000 2.368 124 S HA -0.087 4.382 4.470 -0.002 0.000 0.225 124 S C 1.836 176.514 174.600 0.131 0.000 1.030 124 S CA 1.413 59.650 58.200 0.061 0.000 0.999 124 S CB -0.449 62.767 63.200 0.027 0.000 0.844 124 S HN 0.478 nan 8.310 nan 0.000 0.459 125 L N 1.045 122.359 121.223 0.152 0.000 2.083 125 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 125 L C 2.329 179.364 176.870 0.275 0.000 1.083 125 L CA 1.458 56.450 54.840 0.252 0.000 0.752 125 L CB -0.444 41.774 42.059 0.265 0.000 0.899 125 L HN 0.282 nan 8.230 nan 0.000 0.433 126 D N -0.164 120.375 120.400 0.232 0.000 2.117 126 D HA -0.186 4.452 4.640 -0.002 0.000 0.198 126 D C 2.168 178.545 176.300 0.129 0.000 0.982 126 D CA 1.237 55.355 54.000 0.197 0.000 0.828 126 D CB 0.191 41.122 40.800 0.218 0.000 0.967 126 D HN 0.093 nan 8.370 nan 0.000 0.464 127 K N -0.810 119.662 120.400 0.120 0.000 2.097 127 K HA -0.113 4.206 4.320 -0.002 0.000 0.206 127 K C 1.973 178.628 176.600 0.091 0.000 1.049 127 K CA 0.880 57.215 56.287 0.081 0.000 0.933 127 K CB -0.297 32.247 32.500 0.072 0.000 0.717 127 K HN 0.201 nan 8.250 nan 0.000 0.442 128 F N 1.828 121.783 119.950 0.008 0.000 2.102 128 F HA -0.162 4.363 4.527 -0.003 0.000 0.298 128 F C 1.660 177.447 175.800 -0.022 0.000 1.105 128 F CA 1.380 59.371 58.000 -0.014 0.000 1.239 128 F CB -0.267 38.723 39.000 -0.016 0.000 0.991 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 L N 0.013 121.122 121.223 -0.190 0.000 2.141 129 L HA -0.141 4.198 4.340 -0.002 0.000 0.209 129 L C 2.770 179.521 176.870 -0.197 0.000 1.094 129 L CA 1.008 55.687 54.840 -0.268 0.000 0.763 129 L CB -1.190 40.849 42.059 -0.033 0.000 0.908 129 L HN 0.275 nan 8.230 nan 0.000 0.437 130 A N -0.422 122.333 122.820 -0.108 0.000 1.930 130 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 130 A C 2.499 179.994 177.584 -0.149 0.000 1.175 130 A CA 1.903 53.882 52.037 -0.097 0.000 0.627 130 A CB -0.442 18.530 19.000 -0.046 0.000 0.815 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 S N -0.260 115.339 115.700 -0.168 0.000 2.368 131 S HA -0.104 4.365 4.470 -0.002 0.000 0.224 131 S C 1.862 176.320 174.600 -0.237 0.000 1.029 131 S CA 1.269 59.368 58.200 -0.168 0.000 0.988 131 S CB -0.559 62.567 63.200 -0.123 0.000 0.838 131 S HN 0.315 nan 8.310 nan 0.000 0.462 132 V N 2.175 121.872 119.914 -0.361 0.000 2.287 132 V HA -0.192 3.927 4.120 -0.002 0.000 0.248 132 V C 2.508 178.436 176.094 -0.276 0.000 1.053 132 V CA 2.043 64.132 62.300 -0.352 0.000 1.027 132 V CB -1.010 30.518 31.823 -0.492 0.000 0.646 132 V HN 0.448 nan 8.190 nan 0.000 0.447 133 S N -0.502 115.046 115.700 -0.253 0.000 2.383 133 S HA -0.217 4.252 4.470 -0.002 0.000 0.229 133 S C 2.039 176.366 174.600 -0.454 0.000 1.030 133 S CA 1.952 59.957 58.200 -0.324 0.000 1.002 133 S CB -0.428 62.666 63.200 -0.177 0.000 0.829 133 S HN 0.698 nan 8.310 nan 0.000 0.467 134 T N 1.895 116.262 114.554 -0.311 0.000 2.777 134 T HA -0.027 4.322 4.350 -0.002 0.000 0.266 134 T C 1.941 176.483 174.700 -0.265 0.000 1.040 134 T CA 1.042 62.974 62.100 -0.279 0.000 1.141 134 T CB -0.327 68.429 68.868 -0.186 0.000 0.868 134 T HN 0.194 nan 8.240 nan 0.000 0.444 135 V N 1.644 121.422 119.914 -0.227 0.000 2.295 135 V HA -0.090 4.029 4.120 -0.002 0.000 0.246 135 V C 2.408 178.384 176.094 -0.197 0.000 1.049 135 V CA 1.450 63.645 62.300 -0.175 0.000 1.024 135 V CB -0.632 31.107 31.823 -0.139 0.000 0.648 135 V HN 0.454 nan 8.190 nan 0.000 0.447 136 L N -0.545 120.508 121.223 -0.284 0.000 2.456 136 L HA -0.105 4.234 4.340 -0.002 0.000 0.224 136 L C 2.098 178.790 176.870 -0.297 0.000 1.148 136 L CA 1.352 56.017 54.840 -0.292 0.000 0.825 136 L CB -0.461 41.355 42.059 -0.406 0.000 0.937 136 L HN 0.326 nan 8.230 nan 0.000 0.450 137 T N -2.123 112.154 114.554 -0.463 0.000 3.040 137 T HA 0.017 4.366 4.350 -0.002 0.000 0.266 137 T C 1.774 176.262 174.700 -0.354 0.000 1.005 137 T CA 0.666 62.377 62.100 -0.648 0.000 0.906 137 T CB 0.263 68.563 68.868 -0.948 0.000 1.082 137 T HN 0.415 nan 8.240 nan 0.000 0.531 138 S N 1.232 116.820 115.700 -0.187 0.000 2.474 138 S HA 0.045 4.514 4.470 -0.002 0.000 0.235 138 S C 1.391 175.982 174.600 -0.015 0.000 0.997 138 S CA 0.616 58.753 58.200 -0.105 0.000 0.949 138 S CB -0.257 62.889 63.200 -0.091 0.000 0.766 138 S HN 0.398 nan 8.310 nan 0.000 0.517 139 K N -0.452 119.980 120.400 0.052 0.000 2.455 139 K HA 0.274 4.593 4.320 -0.002 0.000 0.206 139 K C 0.198 176.837 176.600 0.066 0.000 1.027 139 K CA -0.279 56.034 56.287 0.043 0.000 1.113 139 K CB 0.050 32.545 32.500 -0.008 0.000 0.850 139 K HN 0.207 nan 8.250 nan 0.000 0.503 140 Y N 2.080 122.310 120.300 -0.117 0.000 2.274 140 Y HA -0.156 4.393 4.550 -0.002 0.000 0.290 140 Y C 1.081 176.953 175.900 -0.047 0.000 1.145 140 Y CA 0.910 58.953 58.100 -0.096 0.000 1.203 140 Y CB 0.096 38.512 38.460 -0.073 0.000 0.984 140 Y HN 0.135 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.575 120.500 0.126 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 141 R CA 0.000 56.146 56.100 0.076 0.000 0.921 141 R CB 0.000 30.345 30.300 0.075 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535