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 1j3y_1_E 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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.824 31.823 0.001 0.000 1.184 2 L N 3.427 124.667 121.223 0.028 0.000 2.313 2 L HA 0.494 4.834 4.340 0.000 0.000 0.282 2 L C 0.907 177.794 176.870 0.028 0.000 1.092 2 L CA 0.090 54.956 54.840 0.043 0.000 0.831 2 L CB 1.405 43.511 42.059 0.078 0.000 1.159 2 L HN 0.909 nan 8.230 nan 0.000 0.442 3 S N 3.144 118.856 115.700 0.021 0.000 2.624 3 S HA 0.341 4.811 4.470 0.000 0.000 0.263 3 S C -1.843 172.764 174.600 0.011 0.000 1.287 3 S CA -1.183 57.024 58.200 0.012 0.000 0.990 3 S CB 1.144 64.348 63.200 0.007 0.000 0.950 3 S HN 0.371 nan 8.310 nan 0.000 0.561 4 P HA -0.072 nan 4.420 nan 0.000 0.216 4 P C 1.597 178.897 177.300 0.000 0.000 1.153 4 P CA 2.020 65.122 63.100 0.003 0.000 0.858 4 P CB -0.298 31.403 31.700 0.001 0.000 0.789 5 A N -0.209 122.611 122.820 -0.000 0.000 1.902 5 A HA -0.227 4.093 4.320 0.000 0.000 0.217 5 A C 2.032 179.615 177.584 -0.002 0.000 1.181 5 A CA 2.026 54.062 52.037 -0.003 0.000 0.623 5 A CB -1.399 17.599 19.000 -0.004 0.000 0.818 5 A HN 0.101 nan 8.150 nan 0.000 0.443 6 D N -0.063 120.339 120.400 0.004 0.000 2.104 6 D HA -0.142 4.498 4.640 0.000 0.000 0.194 6 D C 1.938 178.236 176.300 -0.005 0.000 0.994 6 D CA 1.548 55.554 54.000 0.011 0.000 0.830 6 D CB -0.278 40.542 40.800 0.034 0.000 0.959 6 D HN 0.513 nan 8.370 nan 0.000 0.452 7 K N 0.107 120.504 120.400 -0.004 0.000 2.057 7 K HA -0.075 4.245 4.320 0.000 0.000 0.207 7 K C 2.228 178.804 176.600 -0.040 0.000 1.049 7 K CA 1.259 57.530 56.287 -0.027 0.000 0.931 7 K CB -0.236 32.259 32.500 -0.009 0.000 0.714 7 K HN 0.039 nan 8.250 nan 0.000 0.440 8 T N 1.241 115.782 114.554 -0.021 0.000 2.684 8 T HA -0.155 4.195 4.350 0.000 0.000 0.267 8 T C 1.530 176.220 174.700 -0.016 0.000 1.036 8 T CA 1.735 63.825 62.100 -0.017 0.000 1.148 8 T CB -0.416 68.447 68.868 -0.008 0.000 0.863 8 T HN 0.348 nan 8.240 nan 0.000 0.436 9 N N 0.312 119.002 118.700 -0.016 0.000 2.084 9 N HA -0.079 4.661 4.740 0.000 0.000 0.190 9 N C 1.894 177.397 175.510 -0.012 0.000 1.030 9 N CA 0.939 53.985 53.050 -0.007 0.000 0.849 9 N CB -0.211 38.273 38.487 -0.005 0.000 1.012 9 N HN 0.114 nan 8.380 nan 0.000 0.423 10 V N 1.633 121.507 119.914 -0.066 0.000 2.343 10 V HA -0.219 3.901 4.120 0.000 0.000 0.247 10 V C 2.030 178.067 176.094 -0.095 0.000 1.051 10 V CA 1.622 63.826 62.300 -0.159 0.000 1.036 10 V CB -0.378 31.179 31.823 -0.443 0.000 0.654 10 V HN 0.270 nan 8.190 nan 0.000 0.451 11 K N 0.143 120.496 120.400 -0.078 0.000 2.057 11 K HA -0.106 4.214 4.320 0.000 0.000 0.207 11 K C 2.315 178.938 176.600 0.038 0.000 1.049 11 K CA 1.412 57.690 56.287 -0.015 0.000 0.931 11 K CB -0.405 32.078 32.500 -0.027 0.000 0.714 11 K HN 0.475 nan 8.250 nan 0.000 0.440 12 A N 1.584 124.420 122.820 0.026 0.000 1.858 12 A HA -0.135 4.185 4.320 0.000 0.000 0.216 12 A C 2.390 180.013 177.584 0.065 0.000 1.190 12 A CA 1.959 54.018 52.037 0.037 0.000 0.617 12 A CB -0.793 18.223 19.000 0.027 0.000 0.827 12 A HN 0.332 nan 8.150 nan 0.000 0.443 13 A N -1.753 121.123 122.820 0.094 0.000 1.873 13 A HA -0.168 4.152 4.320 0.000 0.000 0.215 13 A C 2.172 179.857 177.584 0.169 0.000 1.186 13 A CA 1.318 53.440 52.037 0.141 0.000 0.616 13 A CB -0.924 18.188 19.000 0.186 0.000 0.823 13 A HN 0.821 nan 8.150 nan 0.000 0.442 14 W N 0.766 122.062 121.300 -0.007 0.000 2.402 14 W HA -0.104 4.556 4.660 -0.000 0.000 0.286 14 W C 2.054 178.570 176.519 -0.004 0.000 1.221 14 W CA 1.279 58.621 57.345 -0.004 0.000 1.257 14 W CB -0.251 29.168 29.460 -0.068 0.000 1.120 14 W HN 0.406 nan 8.180 nan 0.000 0.551 15 G N 0.721 109.569 108.800 0.079 0.000 2.422 15 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 15 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 15 G C 1.441 176.304 174.900 -0.061 0.000 1.146 15 G CA 1.099 46.199 45.100 -0.001 0.000 0.769 15 G HN 0.105 nan 8.290 nan 0.000 0.547 16 K N 0.104 120.486 120.400 -0.030 0.000 2.148 16 K HA 0.076 4.396 4.320 0.000 0.000 0.204 16 K C 2.534 179.100 176.600 -0.056 0.000 1.050 16 K CA 0.449 56.725 56.287 -0.018 0.000 0.942 16 K CB -0.406 32.114 32.500 0.033 0.000 0.724 16 K HN 0.169 nan 8.250 nan 0.000 0.446 17 V N 0.088 119.907 119.914 -0.159 0.000 2.332 17 V HA -0.194 3.926 4.120 0.000 0.000 0.248 17 V C 1.773 177.624 176.094 -0.404 0.000 1.055 17 V CA 1.664 63.773 62.300 -0.317 0.000 1.038 17 V CB -1.345 30.033 31.823 -0.742 0.000 0.651 17 V HN 0.662 nan 8.190 nan 0.000 0.450 18 G N 0.347 108.920 108.800 -0.380 0.000 2.698 18 G HA2 -0.400 3.560 3.960 0.000 0.000 0.337 18 G HA3 -0.400 3.560 3.960 0.000 0.000 0.337 18 G C 1.151 175.815 174.900 -0.393 0.000 1.286 18 G CA 1.042 45.956 45.100 -0.311 0.000 1.000 18 G HN 1.198 nan 8.290 nan 0.000 0.547 19 A N -0.990 121.562 122.820 -0.447 0.000 2.239 19 A HA 0.174 4.494 4.320 0.000 0.000 0.209 19 A C 1.727 178.957 177.584 -0.591 0.000 1.171 19 A CA 1.862 53.620 52.037 -0.466 0.000 0.768 19 A CB -0.450 18.293 19.000 -0.429 0.000 0.790 19 A HN 0.692 nan 8.150 nan 0.000 0.478 20 H N -0.996 117.766 119.070 -0.512 0.000 2.539 20 H HA 0.282 4.838 4.556 0.000 0.000 0.269 20 H C 2.282 177.041 175.328 -0.947 0.000 0.980 20 H CA 0.550 56.117 56.048 -0.801 0.000 1.152 20 H CB -0.257 28.787 29.762 -1.197 0.000 1.407 20 H HN 0.531 nan 8.280 nan 0.000 0.564 21 A N 1.182 123.634 122.820 -0.612 0.000 1.903 21 A HA -0.212 4.108 4.320 0.000 0.000 0.219 21 A C 2.787 180.268 177.584 -0.171 0.000 1.191 21 A CA 1.967 53.730 52.037 -0.456 0.000 0.638 21 A CB -1.251 17.577 19.000 -0.286 0.000 0.823 21 A HN 0.465 nan 8.150 nan 0.000 0.451 22 G N -0.766 107.957 108.800 -0.128 0.000 2.459 22 G HA2 -0.317 3.643 3.960 0.000 0.000 0.217 22 G HA3 -0.317 3.643 3.960 0.000 0.000 0.217 22 G C 1.511 176.407 174.900 -0.007 0.000 1.183 22 G CA 1.210 46.290 45.100 -0.034 0.000 0.776 22 G HN 0.708 nan 8.290 nan 0.000 0.552 23 E N -0.679 119.489 120.200 -0.053 0.000 2.085 23 E HA -0.185 4.165 4.350 0.000 0.000 0.194 23 E C 2.226 178.922 176.600 0.161 0.000 0.994 23 E CA 0.983 57.402 56.400 0.032 0.000 0.801 23 E CB -0.212 29.497 29.700 0.014 0.000 0.743 23 E HN 0.500 nan 8.360 nan 0.000 0.453 24 Y N 0.210 120.450 120.300 -0.100 0.000 2.242 24 Y HA 0.009 4.559 4.550 -0.000 0.000 0.291 24 Y C 2.543 178.450 175.900 0.011 0.000 1.137 24 Y CA 0.898 58.938 58.100 -0.101 0.000 1.181 24 Y CB -1.352 36.999 38.460 -0.183 0.000 0.989 24 Y HN 0.166 nan 8.280 nan 0.000 0.527 25 G N 0.085 109.012 108.800 0.212 0.000 2.491 25 G HA2 -0.293 3.667 3.960 0.000 0.000 0.218 25 G HA3 -0.293 3.667 3.960 0.000 0.000 0.218 25 G C 1.999 176.970 174.900 0.118 0.000 1.180 25 G CA 1.710 46.912 45.100 0.171 0.000 0.774 25 G HN 0.462 nan 8.290 nan 0.000 0.562 26 A N 0.443 123.328 122.820 0.108 0.000 1.902 26 A HA -0.033 4.287 4.320 0.000 0.000 0.217 26 A C 2.181 179.814 177.584 0.081 0.000 1.181 26 A CA 2.066 54.161 52.037 0.096 0.000 0.623 26 A CB -0.487 18.561 19.000 0.078 0.000 0.818 26 A HN 0.514 nan 8.150 nan 0.000 0.443 27 E N -0.174 120.083 120.200 0.094 0.000 2.077 27 E HA -0.135 4.215 4.350 0.000 0.000 0.193 27 E C 2.129 178.752 176.600 0.038 0.000 0.989 27 E CA 1.035 57.483 56.400 0.081 0.000 0.800 27 E CB -0.243 29.517 29.700 0.101 0.000 0.746 27 E HN 0.547 nan 8.360 nan 0.000 0.452 28 A N 0.950 123.793 122.820 0.038 0.000 1.898 28 A HA -0.135 4.185 4.320 0.000 0.000 0.216 28 A C 2.187 179.722 177.584 -0.082 0.000 1.181 28 A CA 1.045 53.081 52.037 -0.002 0.000 0.620 28 A CB -0.608 18.419 19.000 0.045 0.000 0.819 28 A HN 0.287 nan 8.150 nan 0.000 0.442 29 L N -0.774 120.382 121.223 -0.110 0.000 2.017 29 L HA -0.222 4.118 4.340 0.000 0.000 0.208 29 L C 2.690 179.332 176.870 -0.380 0.000 1.073 29 L CA 1.928 56.553 54.840 -0.357 0.000 0.745 29 L CB -0.599 41.339 42.059 -0.201 0.000 0.894 29 L HN 0.595 nan 8.230 nan 0.000 0.432 30 E N 0.563 120.742 120.200 -0.036 0.000 2.085 30 E HA -0.251 4.099 4.350 0.000 0.000 0.194 30 E C 2.362 178.992 176.600 0.050 0.000 0.994 30 E CA 1.238 57.706 56.400 0.112 0.000 0.801 30 E CB 0.084 29.866 29.700 0.138 0.000 0.743 30 E HN 0.375 nan 8.360 nan 0.000 0.453 31 R N 0.005 120.498 120.500 -0.011 0.000 2.081 31 R HA -0.136 4.204 4.340 0.000 0.000 0.235 31 R C 2.571 178.853 176.300 -0.030 0.000 1.131 31 R CA 1.795 57.880 56.100 -0.025 0.000 0.960 31 R CB -0.353 29.924 30.300 -0.038 0.000 0.856 31 R HN 0.346 nan 8.270 nan 0.000 0.436 32 M N -0.035 119.518 119.600 -0.077 0.000 2.117 32 M HA -0.157 4.323 4.480 0.000 0.000 0.262 32 M C 1.291 177.608 176.300 0.029 0.000 1.065 32 M CA 1.771 57.073 55.300 0.003 0.000 1.114 32 M CB 0.006 32.488 32.600 -0.195 0.000 1.361 32 M HN 0.027 nan 8.290 nan 0.000 0.408 33 F N 0.504 120.490 119.950 0.059 0.000 2.234 33 F HA -0.091 4.436 4.527 0.000 0.000 0.299 33 F C 2.074 177.887 175.800 0.021 0.000 1.087 33 F CA 1.074 59.097 58.000 0.037 0.000 1.340 33 F CB -0.844 38.144 39.000 -0.019 0.000 1.031 33 F HN 0.137 nan 8.300 nan 0.000 0.500 34 L N -1.445 119.874 121.223 0.160 0.000 2.095 34 L HA -0.137 4.203 4.340 0.000 0.000 0.204 34 L C 2.377 179.209 176.870 -0.062 0.000 1.080 34 L CA 1.082 55.953 54.840 0.052 0.000 0.759 34 L CB -0.589 41.485 42.059 0.026 0.000 0.914 34 L HN 0.012 nan 8.230 nan 0.000 0.439 35 S N -0.812 114.770 115.700 -0.196 0.000 2.414 35 S HA 0.042 4.512 4.470 0.000 0.000 0.227 35 S C 0.255 174.403 174.600 -0.753 0.000 1.022 35 S CA 0.730 58.595 58.200 -0.559 0.000 0.958 35 S CB 0.077 62.751 63.200 -0.876 0.000 0.797 35 S HN 0.178 nan 8.310 nan 0.000 0.493 36 F N 0.767 120.762 119.950 0.076 0.000 2.622 36 F HA 0.404 4.931 4.527 0.000 0.000 0.338 36 F C -2.354 173.518 175.800 0.121 0.000 1.334 36 F CA -2.530 55.520 58.000 0.082 0.000 1.179 36 F CB 0.991 40.031 39.000 0.068 0.000 1.471 36 F HN -0.055 nan 8.300 nan 0.000 0.576 37 P HA -0.155 nan 4.420 nan 0.000 0.221 37 P C 1.802 179.220 177.300 0.197 0.000 1.145 37 P CA 1.546 64.758 63.100 0.186 0.000 0.795 37 P CB -0.154 31.611 31.700 0.108 0.000 0.775 38 T N -3.355 111.318 114.554 0.198 0.000 2.849 38 T HA -0.177 4.173 4.350 0.000 0.000 0.270 38 T C 1.681 176.522 174.700 0.235 0.000 1.066 38 T CA 1.979 64.180 62.100 0.168 0.000 1.130 38 T CB -1.836 67.121 68.868 0.149 0.000 0.864 38 T HN 0.253 nan 8.240 nan 0.000 0.481 39 T N 0.169 114.927 114.554 0.340 0.000 2.962 39 T HA 0.026 4.376 4.350 0.000 0.000 0.270 39 T C 1.787 176.855 174.700 0.614 0.000 1.088 39 T CA 0.664 63.057 62.100 0.488 0.000 1.127 39 T CB -0.462 68.643 68.868 0.394 0.000 0.883 39 T HN 0.465 nan 8.240 nan 0.000 0.493 40 K N 1.389 122.045 120.400 0.428 0.000 2.280 40 K HA -0.082 4.238 4.320 0.000 0.000 0.202 40 K C 2.632 179.317 176.600 0.142 0.000 1.047 40 K CA 1.607 58.026 56.287 0.219 0.000 0.942 40 K CB -0.608 31.921 32.500 0.048 0.000 0.739 40 K HN 0.706 nan 8.250 nan 0.000 0.457 41 T N -1.485 113.097 114.554 0.047 0.000 2.897 41 T HA -0.182 4.168 4.350 0.000 0.000 0.271 41 T C 1.481 176.005 174.700 -0.293 0.000 1.084 41 T CA 1.026 63.022 62.100 -0.174 0.000 1.123 41 T CB -0.345 68.323 68.868 -0.333 0.000 0.865 41 T HN 0.206 nan 8.240 nan 0.000 0.496 42 Y N -0.166 120.170 120.300 0.061 0.000 2.466 42 Y HA 0.437 4.987 4.550 0.000 0.000 0.272 42 Y C 0.494 176.127 175.900 -0.446 0.000 1.169 42 Y CA -0.928 57.065 58.100 -0.178 0.000 1.285 42 Y CB 0.112 38.427 38.460 -0.240 0.000 1.078 42 Y HN 0.249 nan 8.280 nan 0.000 0.523 43 F N 0.235 120.174 119.950 -0.018 0.000 2.688 43 F HA 0.337 4.864 4.527 -0.000 0.000 0.376 43 F C -1.797 173.948 175.800 -0.092 0.000 1.428 43 F CA -1.994 55.858 58.000 -0.247 0.000 1.156 43 F CB 0.664 39.269 39.000 -0.659 0.000 1.141 43 F HN -0.120 nan 8.300 nan 0.000 0.521 44 P HA -0.181 nan 4.420 nan 0.000 0.223 44 P C 1.121 178.550 177.300 0.214 0.000 1.151 44 P CA 1.573 64.765 63.100 0.154 0.000 0.787 44 P CB -0.121 31.637 31.700 0.097 0.000 0.788 45 H N -3.095 116.059 119.070 0.140 0.000 2.539 45 H HA 0.214 4.770 4.556 -0.000 0.000 0.269 45 H C 0.057 175.565 175.328 0.300 0.000 0.980 45 H CA -0.639 55.520 56.048 0.184 0.000 1.152 45 H CB -0.778 29.089 29.762 0.175 0.000 1.407 45 H HN -0.005 nan 8.280 nan 0.000 0.564 46 F N 2.328 122.087 119.950 -0.318 0.000 2.397 46 F HA 0.212 4.739 4.527 -0.000 0.000 0.331 46 F C 0.447 176.145 175.800 -0.169 0.000 1.090 46 F CA -1.574 56.260 58.000 -0.277 0.000 1.065 46 F CB 1.277 40.096 39.000 -0.302 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 3.062 123.440 120.400 -0.037 0.000 2.339 47 D HA 0.152 4.792 4.640 0.000 0.000 0.256 47 D C 0.111 176.390 176.300 -0.036 0.000 1.214 47 D CA 0.323 54.297 54.000 -0.043 0.000 0.877 47 D CB 0.448 41.205 40.800 -0.072 0.000 1.111 47 D HN 0.510 nan 8.370 nan 0.000 0.478 48 L N 2.753 123.936 121.223 -0.067 0.000 2.769 48 L HA 0.134 4.474 4.340 0.000 0.000 0.240 48 L C 0.889 177.739 176.870 -0.033 0.000 1.163 48 L CA -0.383 54.379 54.840 -0.129 0.000 0.962 48 L CB -0.185 41.666 42.059 -0.346 0.000 1.258 48 L HN 0.350 nan 8.230 nan 0.000 0.513 49 S N -1.717 113.980 115.700 -0.005 0.000 2.579 49 S HA 0.025 4.495 4.470 0.000 0.000 0.275 49 S C 0.109 174.751 174.600 0.070 0.000 1.345 49 S CA -0.443 57.781 58.200 0.040 0.000 1.031 49 S CB 0.471 63.690 63.200 0.032 0.000 0.892 49 S HN 0.348 nan 8.310 nan 0.000 0.529 50 H N 1.051 120.137 119.070 0.027 0.000 3.094 50 H HA 0.350 4.906 4.556 -0.000 0.000 0.320 50 H C 1.620 176.965 175.328 0.028 0.000 1.000 50 H CA 1.715 57.784 56.048 0.034 0.000 1.413 50 H CB -0.312 29.465 29.762 0.025 0.000 1.405 50 H HN 1.239 nan 8.280 nan 0.000 0.586 51 G N 3.047 111.521 108.800 -0.545 0.000 2.176 51 G HA2 -0.334 3.626 3.960 0.000 0.000 0.253 51 G HA3 -0.334 3.626 3.960 0.000 0.000 0.253 51 G C 0.463 175.278 174.900 -0.141 0.000 0.979 51 G CA 0.480 45.363 45.100 -0.362 0.000 0.641 51 G HN 1.077 nan 8.290 nan 0.000 0.530 52 S N 0.379 116.024 115.700 -0.091 0.000 2.552 52 S HA 0.547 5.017 4.470 0.000 0.000 0.289 52 S C 1.908 176.473 174.600 -0.058 0.000 1.304 52 S CA 0.666 58.831 58.200 -0.058 0.000 1.063 52 S CB 1.301 64.477 63.200 -0.041 0.000 0.848 52 S HN 1.788 nan 8.310 nan 0.000 0.499 53 A N 4.040 126.820 122.820 -0.066 0.000 1.940 53 A HA -0.132 4.188 4.320 0.000 0.000 0.219 53 A C 2.278 179.816 177.584 -0.078 0.000 1.176 53 A CA 1.817 53.816 52.037 -0.062 0.000 0.631 53 A CB -0.876 18.085 19.000 -0.065 0.000 0.814 53 A HN 0.966 nan 8.150 nan 0.000 0.446 54 Q N -0.714 118.988 119.800 -0.164 0.000 2.079 54 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 54 Q C 2.140 178.113 176.000 -0.045 0.000 0.974 54 Q CA 1.585 57.200 55.803 -0.314 0.000 0.840 54 Q CB -0.251 27.985 28.738 -0.837 0.000 0.898 54 Q HN 0.504 nan 8.270 nan 0.000 0.430 55 V N 1.217 121.170 119.914 0.066 0.000 2.358 55 V HA -0.235 3.885 4.120 0.000 0.000 0.246 55 V C 2.112 178.310 176.094 0.172 0.000 1.047 55 V CA 1.447 63.881 62.300 0.223 0.000 1.035 55 V CB -0.411 31.527 31.823 0.193 0.000 0.658 55 V HN 0.257 nan 8.190 nan 0.000 0.452 56 K N 0.698 121.145 120.400 0.079 0.000 2.026 56 K HA -0.120 4.200 4.320 0.000 0.000 0.208 56 K C 2.272 178.924 176.600 0.086 0.000 1.048 56 K CA 1.665 57.988 56.287 0.060 0.000 0.929 56 K CB -1.088 31.420 32.500 0.014 0.000 0.713 56 K HN 0.531 nan 8.250 nan 0.000 0.439 57 G N 0.362 109.216 108.800 0.089 0.000 2.418 57 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 57 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 57 G C 1.541 176.554 174.900 0.188 0.000 1.158 57 G CA 1.151 46.316 45.100 0.109 0.000 0.771 57 G HN 0.378 nan 8.290 nan 0.000 0.545 58 H N 0.618 119.797 119.070 0.181 0.000 2.395 58 H HA 0.059 4.615 4.556 0.000 0.000 0.299 58 H C 2.724 178.171 175.328 0.199 0.000 1.070 58 H CA 1.533 57.738 56.048 0.263 0.000 1.356 58 H CB -0.502 29.533 29.762 0.456 0.000 1.401 58 H HN 0.242 nan 8.280 nan 0.000 0.524 59 G N 0.363 109.271 108.800 0.180 0.000 2.469 59 G HA2 -0.382 3.578 3.960 0.000 0.000 0.219 59 G HA3 -0.382 3.578 3.960 0.000 0.000 0.219 59 G C 1.743 176.685 174.900 0.069 0.000 1.150 59 G CA 1.104 46.267 45.100 0.105 0.000 0.763 59 G HN 0.429 nan 8.290 nan 0.000 0.561 60 K N 0.523 120.962 120.400 0.065 0.000 2.057 60 K HA -0.046 4.274 4.320 0.000 0.000 0.207 60 K C 2.466 179.093 176.600 0.045 0.000 1.049 60 K CA 1.390 57.709 56.287 0.053 0.000 0.931 60 K CB -0.138 32.389 32.500 0.045 0.000 0.714 60 K HN 0.255 nan 8.250 nan 0.000 0.440 61 K N -0.100 120.304 120.400 0.007 0.000 2.097 61 K HA -0.085 4.235 4.320 0.000 0.000 0.205 61 K C 1.974 178.563 176.600 -0.019 0.000 1.050 61 K CA 1.342 57.620 56.287 -0.015 0.000 0.938 61 K CB 0.006 32.472 32.500 -0.055 0.000 0.718 61 K HN -0.017 nan 8.250 nan 0.000 0.442 62 V N 1.418 121.294 119.914 -0.063 0.000 2.307 62 V HA -0.235 3.885 4.120 0.000 0.000 0.245 62 V C 2.365 178.516 176.094 0.095 0.000 1.045 62 V CA 2.018 64.320 62.300 0.004 0.000 1.024 62 V CB -0.637 31.189 31.823 0.004 0.000 0.651 62 V HN 0.344 nan 8.190 nan 0.000 0.449 63 A N -0.032 122.882 122.820 0.157 0.000 1.908 63 A HA -0.265 4.055 4.320 0.000 0.000 0.218 63 A C 1.969 179.728 177.584 0.291 0.000 1.181 63 A CA 2.140 54.366 52.037 0.314 0.000 0.627 63 A CB -0.652 18.517 19.000 0.282 0.000 0.818 63 A HN 0.539 nan 8.150 nan 0.000 0.445 64 D N -0.019 120.484 120.400 0.172 0.000 2.144 64 D HA -0.018 4.622 4.640 0.000 0.000 0.199 64 D C 2.216 178.589 176.300 0.122 0.000 0.984 64 D CA 1.417 55.505 54.000 0.147 0.000 0.834 64 D CB -0.429 40.429 40.800 0.096 0.000 0.955 64 D HN 0.424 nan 8.370 nan 0.000 0.465 65 A N 0.554 123.427 122.820 0.088 0.000 1.902 65 A HA -0.130 4.190 4.320 0.000 0.000 0.217 65 A C 2.351 179.954 177.584 0.033 0.000 1.181 65 A CA 0.928 52.999 52.037 0.057 0.000 0.623 65 A CB -0.743 18.284 19.000 0.045 0.000 0.818 65 A HN 0.214 nan 8.150 nan 0.000 0.443 66 L N -0.915 120.311 121.223 0.005 0.000 2.056 66 L HA -0.148 4.192 4.340 0.000 0.000 0.207 66 L C 2.797 179.544 176.870 -0.205 0.000 1.078 66 L CA 1.723 56.469 54.840 -0.156 0.000 0.749 66 L CB -0.852 40.973 42.059 -0.390 0.000 0.901 66 L HN 0.343 nan 8.230 nan 0.000 0.433 67 T N -0.679 113.896 114.554 0.036 0.000 2.720 67 T HA -0.215 4.135 4.350 0.000 0.000 0.268 67 T C 1.665 176.436 174.700 0.118 0.000 1.037 67 T CA 1.850 64.065 62.100 0.190 0.000 1.144 67 T CB -0.334 68.767 68.868 0.389 0.000 0.864 67 T HN 0.293 nan 8.240 nan 0.000 0.444 68 N N 1.143 119.921 118.700 0.130 0.000 2.142 68 N HA -0.023 4.717 4.740 0.000 0.000 0.186 68 N C 1.917 177.568 175.510 0.235 0.000 1.023 68 N CA 1.333 54.499 53.050 0.194 0.000 0.852 68 N CB -0.400 38.170 38.487 0.140 0.000 0.998 68 N HN 0.350 nan 8.380 nan 0.000 0.424 69 A N -0.056 122.846 122.820 0.136 0.000 1.902 69 A HA -0.091 4.229 4.320 0.000 0.000 0.217 69 A C 2.390 180.107 177.584 0.223 0.000 1.181 69 A CA 1.638 53.776 52.037 0.168 0.000 0.623 69 A CB -0.957 18.110 19.000 0.113 0.000 0.818 69 A HN 0.182 nan 8.150 nan 0.000 0.443 70 V N -0.148 119.829 119.914 0.105 0.000 2.343 70 V HA -0.260 3.860 4.120 0.000 0.000 0.247 70 V C 3.024 179.104 176.094 -0.023 0.000 1.051 70 V CA 1.946 64.203 62.300 -0.072 0.000 1.036 70 V CB -1.188 30.482 31.823 -0.254 0.000 0.654 70 V HN 0.618 nan 8.190 nan 0.000 0.451 71 A N -1.505 121.311 122.820 -0.007 0.000 2.070 71 A HA -0.179 4.141 4.320 0.000 0.000 0.220 71 A C 1.580 178.951 177.584 -0.355 0.000 1.159 71 A CA 1.359 53.304 52.037 -0.153 0.000 0.656 71 A CB -0.460 18.449 19.000 -0.153 0.000 0.800 71 A HN 0.735 nan 8.150 nan 0.000 0.453 72 H N -1.527 117.563 119.070 0.035 0.000 2.505 72 H HA 0.211 4.767 4.556 0.000 0.000 0.260 72 H C 1.085 176.441 175.328 0.046 0.000 1.168 72 H CA 0.086 56.154 56.048 0.033 0.000 0.945 72 H CB 0.367 30.146 29.762 0.027 0.000 1.800 72 H HN 0.221 nan 8.280 nan 0.000 0.586 73 V N 0.582 120.560 119.914 0.108 0.000 2.720 73 V HA -0.184 3.936 4.120 0.000 0.000 0.256 73 V C 1.234 177.384 176.094 0.094 0.000 1.082 73 V CA 1.801 64.178 62.300 0.129 0.000 1.101 73 V CB 0.075 31.953 31.823 0.092 0.000 0.693 73 V HN 0.344 nan 8.190 nan 0.000 0.479 74 D N -0.100 120.341 120.400 0.068 0.000 2.317 74 D HA 0.008 4.648 4.640 0.000 0.000 0.211 74 D C 0.681 177.013 176.300 0.054 0.000 0.966 74 D CA 0.999 55.029 54.000 0.051 0.000 0.876 74 D CB 0.075 40.897 40.800 0.037 0.000 0.927 74 D HN 0.528 nan 8.370 nan 0.000 0.519 75 D N -0.485 119.960 120.400 0.075 0.000 2.846 75 D HA 0.134 4.774 4.640 0.000 0.000 0.279 75 D C 1.038 177.368 176.300 0.050 0.000 1.222 75 D CA -0.120 53.913 54.000 0.055 0.000 0.769 75 D CB 0.032 40.866 40.800 0.057 0.000 1.299 75 D HN -0.172 nan 8.370 nan 0.000 0.537 76 M N 0.119 119.741 119.600 0.036 0.000 2.175 76 M HA 0.030 4.510 4.480 0.000 0.000 0.264 76 M C -0.856 175.426 176.300 -0.030 0.000 1.063 76 M CA 1.156 56.461 55.300 0.009 0.000 1.119 76 M CB -1.034 31.556 32.600 -0.017 0.000 1.377 76 M HN 0.126 nan 8.290 nan 0.000 0.415 77 P HA -0.135 nan 4.420 nan 0.000 0.216 77 P C 0.921 178.200 177.300 -0.034 0.000 1.153 77 P CA 1.264 64.340 63.100 -0.040 0.000 0.858 77 P CB -0.177 31.504 31.700 -0.031 0.000 0.789 78 N N -0.953 117.730 118.700 -0.027 0.000 2.290 78 N HA -0.019 4.721 4.740 0.000 0.000 0.179 78 N C 1.704 177.174 175.510 -0.066 0.000 1.016 78 N CA 1.166 54.195 53.050 -0.035 0.000 0.871 78 N CB -0.545 37.929 38.487 -0.022 0.000 0.987 78 N HN 0.043 nan 8.380 nan 0.000 0.431 79 A N 1.072 123.840 122.820 -0.086 0.000 1.933 79 A HA -0.012 4.308 4.320 0.000 0.000 0.218 79 A C 1.965 179.489 177.584 -0.101 0.000 1.175 79 A CA 0.968 52.907 52.037 -0.163 0.000 0.628 79 A CB -0.420 18.480 19.000 -0.166 0.000 0.814 79 A HN 0.201 nan 8.150 nan 0.000 0.444 80 L N -0.754 120.431 121.223 -0.063 0.000 2.700 80 L HA 0.113 4.453 4.340 0.000 0.000 0.234 80 L C 2.237 179.089 176.870 -0.031 0.000 1.156 80 L CA 0.315 55.127 54.840 -0.047 0.000 0.946 80 L CB 0.119 42.138 42.059 -0.066 0.000 1.216 80 L HN 0.395 nan 8.230 nan 0.000 0.493 81 S N 0.757 116.439 115.700 -0.030 0.000 2.365 81 S HA -0.258 4.212 4.470 0.000 0.000 0.225 81 S C 2.236 176.839 174.600 0.006 0.000 1.039 81 S CA 1.771 59.962 58.200 -0.015 0.000 1.033 81 S CB 0.079 63.271 63.200 -0.014 0.000 0.887 81 S HN 0.536 nan 8.310 nan 0.000 0.447 82 A N 1.065 123.892 122.820 0.011 0.000 1.902 82 A HA -0.007 4.313 4.320 0.000 0.000 0.217 82 A C 2.090 179.709 177.584 0.057 0.000 1.181 82 A CA 1.446 53.501 52.037 0.031 0.000 0.623 82 A CB -0.778 18.238 19.000 0.027 0.000 0.818 82 A HN 0.511 nan 8.150 nan 0.000 0.443 83 L N 0.036 121.302 121.223 0.071 0.000 2.093 83 L HA -0.058 4.282 4.340 0.000 0.000 0.208 83 L C 2.690 179.676 176.870 0.193 0.000 1.085 83 L CA 2.066 57.001 54.840 0.157 0.000 0.755 83 L CB -1.021 41.113 42.059 0.125 0.000 0.904 83 L HN 0.352 nan 8.230 nan 0.000 0.435 84 S N -0.427 115.309 115.700 0.060 0.000 2.368 84 S HA -0.169 4.301 4.470 0.000 0.000 0.225 84 S C 1.545 176.124 174.600 -0.036 0.000 1.030 84 S CA 1.259 59.466 58.200 0.011 0.000 0.999 84 S CB -0.278 62.898 63.200 -0.040 0.000 0.844 84 S HN 0.464 nan 8.310 nan 0.000 0.459 85 D N 1.298 121.684 120.400 -0.024 0.000 2.123 85 D HA -0.083 4.557 4.640 0.000 0.000 0.196 85 D C 1.910 178.169 176.300 -0.068 0.000 0.992 85 D CA 0.654 54.630 54.000 -0.040 0.000 0.833 85 D CB -0.497 40.360 40.800 0.096 0.000 0.954 85 D HN 0.214 nan 8.370 nan 0.000 0.455 86 L N 0.385 121.613 121.223 0.008 0.000 2.017 86 L HA -0.181 4.159 4.340 0.000 0.000 0.208 86 L C 2.032 178.827 176.870 -0.125 0.000 1.073 86 L CA 1.944 56.764 54.840 -0.034 0.000 0.745 86 L CB -0.577 41.471 42.059 -0.019 0.000 0.894 86 L HN 0.042 nan 8.230 nan 0.000 0.432 87 H N -0.787 118.252 119.070 -0.053 0.000 2.357 87 H HA 0.061 4.618 4.556 0.000 0.000 0.301 87 H C 2.160 177.283 175.328 -0.342 0.000 1.082 87 H CA 1.430 57.472 56.048 -0.011 0.000 1.342 87 H CB -0.418 29.497 29.762 0.254 0.000 1.389 87 H HN 0.490 nan 8.280 nan 0.000 0.511 88 A N -0.020 122.459 122.820 -0.568 0.000 1.898 88 A HA -0.170 4.150 4.320 0.000 0.000 0.216 88 A C 1.480 178.579 177.584 -0.808 0.000 1.181 88 A CA 1.903 53.156 52.037 -1.306 0.000 0.620 88 A CB -0.398 17.892 19.000 -1.183 0.000 0.819 88 A HN 0.591 nan 8.150 nan 0.000 0.442 89 H N -2.864 116.041 119.070 -0.275 0.000 2.695 89 H HA 0.201 4.757 4.556 -0.000 0.000 0.267 89 H C 1.934 177.186 175.328 -0.127 0.000 0.973 89 H CA 0.926 56.870 56.048 -0.174 0.000 1.223 89 H CB 0.449 30.140 29.762 -0.117 0.000 1.442 89 H HN 0.433 nan 8.280 nan 0.000 0.478 90 K N 1.048 121.433 120.400 -0.024 0.000 2.161 90 K HA 0.130 4.450 4.320 0.000 0.000 0.205 90 K C 1.628 178.186 176.600 -0.071 0.000 1.035 90 K CA 0.463 56.726 56.287 -0.040 0.000 0.970 90 K CB 0.115 32.589 32.500 -0.044 0.000 0.866 90 K HN 0.073 nan 8.250 nan 0.000 0.461 91 L N 0.532 121.685 121.223 -0.117 0.000 2.131 91 L HA 0.117 4.457 4.340 0.000 0.000 0.206 91 L C 0.482 177.335 176.870 -0.028 0.000 1.087 91 L CA 0.605 55.378 54.840 -0.112 0.000 0.767 91 L CB -0.272 41.654 42.059 -0.222 0.000 0.917 91 L HN 0.238 nan 8.230 nan 0.000 0.441 92 R N -0.362 120.108 120.500 -0.050 0.000 3.422 92 R HA -0.134 4.206 4.340 0.000 0.000 0.267 92 R C -0.559 175.870 176.300 0.215 0.000 1.074 92 R CA -0.172 55.947 56.100 0.031 0.000 0.718 92 R CB -2.122 28.200 30.300 0.038 0.000 1.157 92 R HN 0.083 nan 8.270 nan 0.000 0.440 93 V N 1.359 121.380 119.914 0.178 0.000 2.521 93 V HA -0.019 4.101 4.120 0.000 0.000 0.286 93 V C 1.197 177.386 176.094 0.158 0.000 1.034 93 V CA -0.021 62.196 62.300 -0.139 0.000 1.045 93 V CB 1.141 32.756 31.823 -0.347 0.000 0.974 93 V HN 0.196 nan 8.190 nan 0.000 0.480 94 D N 6.932 127.404 120.400 0.121 0.000 2.493 94 D HA 0.017 4.657 4.640 0.000 0.000 0.240 94 D C -1.510 174.835 176.300 0.075 0.000 1.142 94 D CA -1.082 53.011 54.000 0.156 0.000 0.872 94 D CB 1.778 42.691 40.800 0.188 0.000 1.173 94 D HN 0.288 nan 8.370 nan 0.000 0.467 95 P HA -0.187 nan 4.420 nan 0.000 0.218 95 P C 1.469 178.832 177.300 0.105 0.000 1.146 95 P CA 0.898 63.976 63.100 -0.037 0.000 0.820 95 P CB 0.074 31.587 31.700 -0.310 0.000 0.778 96 V N -3.256 116.676 119.914 0.031 0.000 2.759 96 V HA -0.202 3.918 4.120 0.000 0.000 0.256 96 V C 1.515 177.597 176.094 -0.020 0.000 1.080 96 V CA 1.934 64.237 62.300 0.005 0.000 1.101 96 V CB -1.790 30.031 31.823 -0.003 0.000 0.698 96 V HN 0.054 nan 8.190 nan 0.000 0.477 97 N N 0.260 118.929 118.700 -0.051 0.000 2.409 97 N HA 0.100 4.840 4.740 0.000 0.000 0.179 97 N C 1.365 176.714 175.510 -0.267 0.000 1.032 97 N CA 1.271 54.207 53.050 -0.190 0.000 0.898 97 N CB -0.365 37.949 38.487 -0.287 0.000 0.971 97 N HN 0.548 nan 8.380 nan 0.000 0.441 98 F N 1.651 121.519 119.950 -0.136 0.000 2.234 98 F HA -0.111 4.416 4.527 0.000 0.000 0.299 98 F C 2.202 177.930 175.800 -0.120 0.000 1.087 98 F CA 0.886 58.806 58.000 -0.134 0.000 1.340 98 F CB -0.272 38.629 39.000 -0.165 0.000 1.031 98 F HN 0.099 nan 8.300 nan 0.000 0.500 99 K N 0.774 121.192 120.400 0.031 0.000 2.211 99 K HA -0.107 4.213 4.320 0.000 0.000 0.203 99 K C 1.708 178.254 176.600 -0.090 0.000 1.050 99 K CA 1.485 57.756 56.287 -0.027 0.000 0.945 99 K CB -0.652 31.816 32.500 -0.054 0.000 0.732 99 K HN 0.303 nan 8.250 nan 0.000 0.451 100 L N 0.521 121.618 121.223 -0.211 0.000 2.027 100 L HA -0.106 4.234 4.340 0.000 0.000 0.206 100 L C 2.542 179.354 176.870 -0.097 0.000 1.074 100 L CA 0.529 55.140 54.840 -0.383 0.000 0.745 100 L CB -0.579 41.124 42.059 -0.593 0.000 0.898 100 L HN 0.171 nan 8.230 nan 0.000 0.433 101 L N -0.435 120.735 121.223 -0.088 0.000 2.093 101 L HA -0.127 4.213 4.340 0.000 0.000 0.208 101 L C 2.584 179.467 176.870 0.022 0.000 1.085 101 L CA 1.635 56.450 54.840 -0.042 0.000 0.755 101 L CB -0.477 41.527 42.059 -0.092 0.000 0.904 101 L HN 0.074 nan 8.230 nan 0.000 0.435 102 S N -1.172 114.550 115.700 0.037 0.000 2.359 102 S HA -0.289 4.181 4.470 0.000 0.000 0.224 102 S C 1.962 176.637 174.600 0.124 0.000 1.035 102 S CA 1.557 59.802 58.200 0.075 0.000 1.018 102 S CB -0.661 62.578 63.200 0.065 0.000 0.876 102 S HN 0.773 nan 8.310 nan 0.000 0.448 103 H N 0.374 119.470 119.070 0.044 0.000 2.387 103 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 103 H C 2.040 177.426 175.328 0.097 0.000 1.090 103 H CA 1.619 57.719 56.048 0.087 0.000 1.332 103 H CB -0.679 29.137 29.762 0.090 0.000 1.386 103 H HN 0.366 nan 8.280 nan 0.000 0.516 104 C N -0.018 119.285 119.300 0.005 0.000 2.450 104 C HA -0.012 4.448 4.460 0.000 0.000 0.279 104 C C 2.677 177.626 174.990 -0.069 0.000 1.335 104 C CA 0.198 59.175 59.018 -0.069 0.000 1.749 104 C CB -0.982 26.786 27.740 0.047 0.000 1.963 104 C HN 0.531 nan 8.230 nan 0.000 0.501 105 L N 0.629 121.855 121.223 0.005 0.000 2.046 105 L HA -0.097 4.243 4.340 0.000 0.000 0.208 105 L C 2.377 179.272 176.870 0.041 0.000 1.077 105 L CA 1.754 56.636 54.840 0.069 0.000 0.747 105 L CB -1.367 40.772 42.059 0.133 0.000 0.896 105 L HN 0.343 nan 8.230 nan 0.000 0.432 106 L N -1.707 119.525 121.223 0.015 0.000 2.017 106 L HA -0.221 4.119 4.340 0.000 0.000 0.208 106 L C 2.499 179.192 176.870 -0.295 0.000 1.073 106 L CA 0.803 55.632 54.840 -0.019 0.000 0.745 106 L CB -0.609 41.499 42.059 0.081 0.000 0.894 106 L HN 0.072 nan 8.230 nan 0.000 0.432 107 V N -0.444 119.272 119.914 -0.331 0.000 2.332 107 V HA -0.308 3.812 4.120 0.000 0.000 0.248 107 V C 2.562 178.453 176.094 -0.337 0.000 1.055 107 V CA 2.403 64.478 62.300 -0.375 0.000 1.038 107 V CB -0.806 30.803 31.823 -0.357 0.000 0.651 107 V HN 0.492 nan 8.190 nan 0.000 0.450 108 T N 0.345 114.761 114.554 -0.230 0.000 2.708 108 T HA -0.121 4.229 4.350 0.000 0.000 0.266 108 T C 1.877 176.430 174.700 -0.245 0.000 1.037 108 T CA 1.551 63.542 62.100 -0.183 0.000 1.146 108 T CB -0.289 68.527 68.868 -0.085 0.000 0.865 108 T HN 0.306 nan 8.240 nan 0.000 0.435 109 L N 0.765 121.849 121.223 -0.232 0.000 2.046 109 L HA -0.078 4.262 4.340 0.000 0.000 0.208 109 L C 3.070 179.672 176.870 -0.447 0.000 1.077 109 L CA 1.202 55.913 54.840 -0.214 0.000 0.747 109 L CB -0.714 41.357 42.059 0.020 0.000 0.896 109 L HN 0.235 nan 8.230 nan 0.000 0.432 110 A N 0.148 122.419 122.820 -0.915 0.000 1.940 110 A HA -0.198 4.122 4.320 0.000 0.000 0.219 110 A C 2.466 179.744 177.584 -0.509 0.000 1.176 110 A CA 1.838 53.219 52.037 -1.093 0.000 0.631 110 A CB -0.688 17.556 19.000 -1.260 0.000 0.814 110 A HN 0.416 nan 8.150 nan 0.000 0.446 111 A N -2.237 120.311 122.820 -0.453 0.000 2.119 111 A HA -0.074 4.246 4.320 0.000 0.000 0.217 111 A C 1.860 179.112 177.584 -0.553 0.000 1.153 111 A CA 1.350 53.118 52.037 -0.447 0.000 0.692 111 A CB -0.535 18.184 19.000 -0.467 0.000 0.799 111 A HN 0.679 nan 8.150 nan 0.000 0.458 112 H N -1.810 117.054 119.070 -0.343 0.000 2.885 112 H HA 0.327 4.883 4.556 -0.000 0.000 0.260 112 H C -0.200 175.044 175.328 -0.142 0.000 0.985 112 H CA 0.194 56.064 56.048 -0.297 0.000 1.210 112 H CB 0.513 29.917 29.762 -0.597 0.000 1.466 112 H HN 0.306 nan 8.280 nan 0.000 0.493 113 L N 3.062 124.271 121.223 -0.024 0.000 2.679 113 L HA 0.209 4.549 4.340 0.000 0.000 0.238 113 L C -1.620 175.291 176.870 0.067 0.000 1.330 113 L CA -1.430 53.443 54.840 0.054 0.000 0.935 113 L CB 1.269 43.399 42.059 0.119 0.000 1.243 113 L HN -0.085 nan 8.230 nan 0.000 0.484 114 P HA -0.284 nan 4.420 nan 0.000 0.216 114 P C 1.458 178.804 177.300 0.076 0.000 1.167 114 P CA 1.919 65.043 63.100 0.039 0.000 0.914 114 P CB 0.429 32.135 31.700 0.011 0.000 0.793 115 A N 0.276 123.136 122.820 0.067 0.000 1.929 115 A HA -0.134 4.186 4.320 0.000 0.000 0.216 115 A C 2.071 179.705 177.584 0.083 0.000 1.176 115 A CA 1.390 53.465 52.037 0.065 0.000 0.628 115 A CB -0.742 18.286 19.000 0.047 0.000 0.816 115 A HN 0.240 nan 8.150 nan 0.000 0.444 116 E N -0.962 119.303 120.200 0.109 0.000 2.318 116 E HA -0.020 4.330 4.350 0.000 0.000 0.193 116 E C 0.334 177.026 176.600 0.153 0.000 0.998 116 E CA 0.063 56.532 56.400 0.116 0.000 0.859 116 E CB -0.549 29.219 29.700 0.113 0.000 0.812 116 E HN 0.504 nan 8.360 nan 0.000 0.492 117 F N 4.401 124.372 119.950 0.035 0.000 2.666 117 F HA 0.083 4.610 4.527 0.000 0.000 0.362 117 F C 0.430 176.266 175.800 0.060 0.000 1.190 117 F CA -0.410 57.614 58.000 0.040 0.000 1.328 117 F CB -0.477 38.523 39.000 0.001 0.000 1.682 117 F HN -0.195 nan 8.300 nan 0.000 0.623 118 T N 0.201 114.717 114.554 -0.064 0.000 2.788 118 T HA 0.225 4.575 4.350 0.000 0.000 0.287 118 T C -1.532 173.078 174.700 -0.150 0.000 1.007 118 T CA -1.494 60.570 62.100 -0.059 0.000 1.005 118 T CB 1.139 69.991 68.868 -0.027 0.000 1.012 118 T HN 0.081 nan 8.240 nan 0.000 0.530 119 P HA -0.043 nan 4.420 nan 0.000 0.215 119 P C 1.697 178.918 177.300 -0.131 0.000 1.153 119 P CA 1.588 64.627 63.100 -0.102 0.000 0.853 119 P CB -0.339 31.325 31.700 -0.059 0.000 0.788 120 A N -0.761 122.004 122.820 -0.091 0.000 1.933 120 A HA -0.148 4.172 4.320 0.000 0.000 0.218 120 A C 2.331 179.869 177.584 -0.078 0.000 1.175 120 A CA 1.746 53.739 52.037 -0.074 0.000 0.628 120 A CB -1.655 17.317 19.000 -0.046 0.000 0.814 120 A HN 0.040 nan 8.150 nan 0.000 0.444 121 V N -0.529 119.326 119.914 -0.098 0.000 2.358 121 V HA -0.270 3.850 4.120 0.000 0.000 0.246 121 V C 2.393 178.411 176.094 -0.127 0.000 1.047 121 V CA 2.142 64.389 62.300 -0.088 0.000 1.035 121 V CB -1.042 30.742 31.823 -0.064 0.000 0.658 121 V HN 0.863 nan 8.190 nan 0.000 0.452 122 H N 0.396 119.164 119.070 -0.504 0.000 2.319 122 H HA -0.233 4.323 4.556 0.000 0.000 0.297 122 H C 2.263 177.488 175.328 -0.171 0.000 1.097 122 H CA 1.611 57.306 56.048 -0.589 0.000 1.285 122 H CB 0.075 29.299 29.762 -0.896 0.000 1.368 122 H HN 0.413 nan 8.280 nan 0.000 0.495 123 A N 0.293 123.056 122.820 -0.094 0.000 1.865 123 A HA -0.208 4.112 4.320 0.000 0.000 0.217 123 A C 2.648 180.243 177.584 0.018 0.000 1.191 123 A CA 2.018 54.009 52.037 -0.077 0.000 0.623 123 A CB -0.985 17.955 19.000 -0.099 0.000 0.826 123 A HN 0.523 nan 8.150 nan 0.000 0.444 124 S N -0.248 115.464 115.700 0.020 0.000 2.356 124 S HA -0.107 4.363 4.470 0.000 0.000 0.223 124 S C 1.848 176.524 174.600 0.126 0.000 1.032 124 S CA 1.541 59.774 58.200 0.055 0.000 1.005 124 S CB -0.492 62.723 63.200 0.025 0.000 0.867 124 S HN 0.483 nan 8.310 nan 0.000 0.449 125 L N 1.073 122.385 121.223 0.148 0.000 2.083 125 L HA -0.157 4.183 4.340 0.000 0.000 0.209 125 L C 2.356 179.393 176.870 0.279 0.000 1.083 125 L CA 1.331 56.319 54.840 0.247 0.000 0.752 125 L CB -0.512 41.715 42.059 0.280 0.000 0.899 125 L HN 0.248 nan 8.230 nan 0.000 0.433 126 D N 0.125 120.666 120.400 0.235 0.000 2.117 126 D HA -0.177 4.463 4.640 0.000 0.000 0.198 126 D C 2.183 178.560 176.300 0.129 0.000 0.982 126 D CA 1.275 55.395 54.000 0.200 0.000 0.828 126 D CB 0.166 41.087 40.800 0.203 0.000 0.967 126 D HN 0.093 nan 8.370 nan 0.000 0.464 127 K N -0.824 119.645 120.400 0.115 0.000 2.057 127 K HA -0.137 4.183 4.320 0.000 0.000 0.207 127 K C 2.091 178.743 176.600 0.087 0.000 1.049 127 K CA 0.955 57.289 56.287 0.078 0.000 0.931 127 K CB -0.356 32.187 32.500 0.071 0.000 0.714 127 K HN 0.196 nan 8.250 nan 0.000 0.440 128 F N 1.893 121.845 119.950 0.003 0.000 2.102 128 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 128 F C 1.711 177.492 175.800 -0.033 0.000 1.105 128 F CA 1.388 59.376 58.000 -0.020 0.000 1.239 128 F CB -0.247 38.740 39.000 -0.022 0.000 0.991 128 F HN -0.114 nan 8.300 nan 0.000 0.474 129 L N -0.026 121.118 121.223 -0.132 0.000 2.141 129 L HA -0.129 4.212 4.340 0.000 0.000 0.209 129 L C 2.791 179.550 176.870 -0.185 0.000 1.094 129 L CA 0.959 55.667 54.840 -0.221 0.000 0.763 129 L CB -1.249 40.814 42.059 0.007 0.000 0.908 129 L HN 0.262 nan 8.230 nan 0.000 0.437 130 A N -0.780 121.979 122.820 -0.101 0.000 1.902 130 A HA -0.226 4.094 4.320 0.000 0.000 0.217 130 A C 2.567 180.057 177.584 -0.158 0.000 1.181 130 A CA 2.065 54.044 52.037 -0.097 0.000 0.623 130 A CB -0.637 18.335 19.000 -0.046 0.000 0.818 130 A HN 0.339 nan 8.150 nan 0.000 0.443 131 S N -0.712 114.875 115.700 -0.188 0.000 2.368 131 S HA -0.116 4.354 4.470 0.000 0.000 0.224 131 S C 1.918 176.348 174.600 -0.284 0.000 1.029 131 S CA 1.513 59.591 58.200 -0.203 0.000 0.988 131 S CB -0.457 62.648 63.200 -0.159 0.000 0.838 131 S HN 0.296 nan 8.310 nan 0.000 0.462 132 V N 1.390 121.045 119.914 -0.432 0.000 2.332 132 V HA -0.131 3.989 4.120 0.000 0.000 0.248 132 V C 2.618 178.523 176.094 -0.316 0.000 1.055 132 V CA 2.188 64.239 62.300 -0.415 0.000 1.038 132 V CB -0.958 30.538 31.823 -0.544 0.000 0.651 132 V HN 0.469 nan 8.190 nan 0.000 0.450 133 S N -0.556 114.974 115.700 -0.283 0.000 2.368 133 S HA -0.190 4.280 4.470 0.000 0.000 0.224 133 S C 2.088 176.429 174.600 -0.432 0.000 1.029 133 S CA 1.838 59.839 58.200 -0.333 0.000 0.988 133 S CB -0.392 62.709 63.200 -0.164 0.000 0.838 133 S HN 0.681 nan 8.310 nan 0.000 0.462 134 T N 2.260 116.637 114.554 -0.295 0.000 2.684 134 T HA -0.088 4.262 4.350 0.000 0.000 0.267 134 T C 1.952 176.503 174.700 -0.248 0.000 1.036 134 T CA 1.410 63.359 62.100 -0.253 0.000 1.148 134 T CB -0.492 68.272 68.868 -0.173 0.000 0.863 134 T HN 0.189 nan 8.240 nan 0.000 0.436 135 V N 1.584 121.362 119.914 -0.227 0.000 2.287 135 V HA -0.124 3.996 4.120 0.000 0.000 0.248 135 V C 2.452 178.415 176.094 -0.218 0.000 1.053 135 V CA 1.506 63.694 62.300 -0.186 0.000 1.027 135 V CB -0.704 31.024 31.823 -0.158 0.000 0.646 135 V HN 0.458 nan 8.190 nan 0.000 0.447 136 L N 0.663 121.688 121.223 -0.329 0.000 2.362 136 L HA -0.097 4.243 4.340 0.000 0.000 0.219 136 L C 2.078 178.722 176.870 -0.376 0.000 1.134 136 L CA 1.737 56.347 54.840 -0.383 0.000 0.807 136 L CB -0.709 41.013 42.059 -0.561 0.000 0.927 136 L HN 0.601 nan 8.230 nan 0.000 0.447 137 T N -5.704 108.576 114.554 -0.457 0.000 3.129 137 T HA 0.063 4.413 4.350 0.000 0.000 0.267 137 T C 1.553 176.183 174.700 -0.116 0.000 1.018 137 T CA 0.321 62.184 62.100 -0.395 0.000 0.903 137 T CB 0.214 68.626 68.868 -0.761 0.000 1.067 137 T HN 0.264 nan 8.240 nan 0.000 0.549 138 S N 1.538 117.190 115.700 -0.080 0.000 2.489 138 S HA 0.114 4.584 4.470 0.000 0.000 0.228 138 S C 1.443 176.053 174.600 0.018 0.000 0.995 138 S CA -0.037 58.135 58.200 -0.046 0.000 0.934 138 S CB -0.352 62.808 63.200 -0.067 0.000 0.771 138 S HN 0.544 nan 8.310 nan 0.000 0.522 139 K N -0.486 119.943 120.400 0.048 0.000 2.414 139 K HA 0.283 4.603 4.320 0.000 0.000 0.204 139 K C 0.235 176.837 176.600 0.003 0.000 1.026 139 K CA -0.206 56.085 56.287 0.007 0.000 1.108 139 K CB 0.047 32.496 32.500 -0.085 0.000 0.855 139 K HN 0.253 nan 8.250 nan 0.000 0.517 140 Y N 2.010 122.252 120.300 -0.097 0.000 2.352 140 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 140 Y C 0.989 176.899 175.900 0.017 0.000 1.136 140 Y CA 0.833 58.897 58.100 -0.060 0.000 1.227 140 Y CB 0.210 38.639 38.460 -0.052 0.000 0.991 140 Y HN 0.100 nan 8.280 nan 0.000 0.545 141 R N 0.000 120.596 120.500 0.161 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.166 56.100 0.111 0.000 0.921 141 R CB 0.000 30.360 30.300 0.100 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535