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 2zlu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY 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 0.000 176.139 176.094 0.076 0.000 1.182 1 V CA 0.000 62.367 62.300 0.113 0.000 1.235 1 V CB 0.000 31.919 31.823 0.159 0.000 1.184 2 L N 1.863 123.113 121.223 0.044 0.000 1.264 2 L HA 0.208 4.549 4.340 0.001 0.000 0.042 2 L C 0.907 177.787 176.870 0.016 0.000 1.573 2 L CA 1.673 56.529 54.840 0.027 0.000 1.089 2 L CB -0.742 41.331 42.059 0.022 0.000 2.158 2 L HN 1.525 nan 8.230 nan 0.000 0.428 3 S N 0.684 116.392 115.700 0.013 0.000 2.632 3 S HA 0.604 5.075 4.470 0.001 0.000 0.267 3 S C 1.295 175.897 174.600 0.004 0.000 1.276 3 S CA 0.151 58.355 58.200 0.007 0.000 0.998 3 S CB 1.606 64.808 63.200 0.004 0.000 0.953 3 S HN 0.611 nan 8.310 nan 0.000 0.547 4 A N 2.311 125.131 122.820 0.000 0.000 1.908 4 A HA 0.126 4.447 4.320 0.001 0.000 0.218 4 A C 2.415 179.996 177.584 -0.005 0.000 1.181 4 A CA 1.907 53.942 52.037 -0.003 0.000 0.627 4 A CB -1.703 17.295 19.000 -0.004 0.000 0.818 4 A HN 1.420 nan 8.150 nan 0.000 0.445 5 A N -0.216 122.602 122.820 -0.004 0.000 1.933 5 A HA -0.169 4.152 4.320 0.001 0.000 0.218 5 A C 1.776 179.358 177.584 -0.004 0.000 1.175 5 A CA 1.771 53.806 52.037 -0.004 0.000 0.628 5 A CB -0.486 18.512 19.000 -0.004 0.000 0.814 5 A HN 0.486 nan 8.150 nan 0.000 0.444 6 D N -0.152 120.249 120.400 0.000 0.000 2.144 6 D HA -0.094 4.547 4.640 0.001 0.000 0.200 6 D C 1.891 178.186 176.300 -0.008 0.000 0.978 6 D CA 1.211 55.215 54.000 0.005 0.000 0.833 6 D CB -0.205 40.608 40.800 0.021 0.000 0.961 6 D HN 0.510 nan 8.370 nan 0.000 0.470 7 K N 0.245 120.637 120.400 -0.013 0.000 2.057 7 K HA -0.060 4.260 4.320 0.001 0.000 0.206 7 K C 2.183 178.757 176.600 -0.043 0.000 1.050 7 K CA 1.082 57.348 56.287 -0.034 0.000 0.935 7 K CB -0.188 32.298 32.500 -0.024 0.000 0.715 7 K HN 0.018 nan 8.250 nan 0.000 0.439 8 T N 1.440 115.979 114.554 -0.025 0.000 2.652 8 T HA -0.146 4.205 4.350 0.001 0.000 0.267 8 T C 1.563 176.253 174.700 -0.016 0.000 1.039 8 T CA 1.669 63.758 62.100 -0.019 0.000 1.153 8 T CB -0.457 68.405 68.868 -0.011 0.000 0.863 8 T HN 0.344 nan 8.240 nan 0.000 0.428 9 N N 0.414 119.107 118.700 -0.012 0.000 2.104 9 N HA -0.108 4.633 4.740 0.001 0.000 0.190 9 N C 1.868 177.376 175.510 -0.003 0.000 1.024 9 N CA 1.028 54.076 53.050 -0.002 0.000 0.853 9 N CB -0.244 38.242 38.487 -0.000 0.000 1.008 9 N HN 0.128 nan 8.380 nan 0.000 0.424 10 V N 1.647 121.533 119.914 -0.046 0.000 2.307 10 V HA -0.196 3.924 4.120 0.001 0.000 0.245 10 V C 2.039 178.076 176.094 -0.095 0.000 1.045 10 V CA 1.570 63.796 62.300 -0.124 0.000 1.024 10 V CB -0.353 31.278 31.823 -0.321 0.000 0.651 10 V HN 0.271 nan 8.190 nan 0.000 0.449 11 K N 0.404 120.755 120.400 -0.082 0.000 2.057 11 K HA -0.133 4.188 4.320 0.001 0.000 0.207 11 K C 2.301 178.928 176.600 0.045 0.000 1.049 11 K CA 1.509 57.780 56.287 -0.027 0.000 0.931 11 K CB -0.420 32.056 32.500 -0.039 0.000 0.714 11 K HN 0.470 nan 8.250 nan 0.000 0.440 12 A N 1.663 124.503 122.820 0.033 0.000 1.873 12 A HA -0.098 4.223 4.320 0.001 0.000 0.215 12 A C 2.416 180.046 177.584 0.078 0.000 1.186 12 A CA 1.798 53.862 52.037 0.046 0.000 0.616 12 A CB -0.707 18.309 19.000 0.028 0.000 0.823 12 A HN 0.325 nan 8.150 nan 0.000 0.442 13 A N -1.657 121.225 122.820 0.103 0.000 1.877 13 A HA -0.193 4.128 4.320 0.001 0.000 0.216 13 A C 2.152 179.849 177.584 0.189 0.000 1.186 13 A CA 1.300 53.426 52.037 0.149 0.000 0.620 13 A CB -0.900 18.212 19.000 0.187 0.000 0.822 13 A HN 0.808 nan 8.150 nan 0.000 0.443 14 W N 1.459 122.751 121.300 -0.013 0.000 2.425 14 W HA -0.175 4.485 4.660 0.000 0.000 0.277 14 W C 2.620 179.143 176.519 0.007 0.000 1.231 14 W CA 1.735 59.077 57.345 -0.004 0.000 1.248 14 W CB -0.060 29.358 29.460 -0.070 0.000 1.117 14 W HN 0.583 nan 8.180 nan 0.000 0.568 15 S N 0.515 116.288 115.700 0.122 0.000 2.399 15 S HA -0.217 4.253 4.470 0.001 0.000 0.231 15 S C 1.558 176.149 174.600 -0.015 0.000 1.022 15 S CA 1.394 59.617 58.200 0.037 0.000 0.983 15 S CB -0.369 62.858 63.200 0.044 0.000 0.803 15 S HN 0.161 nan 8.310 nan 0.000 0.480 16 K N 0.664 121.062 120.400 -0.002 0.000 2.228 16 K HA 0.202 4.523 4.320 0.001 0.000 0.202 16 K C 1.985 178.568 176.600 -0.027 0.000 1.051 16 K CA 0.834 57.123 56.287 0.003 0.000 0.960 16 K CB -0.319 32.203 32.500 0.038 0.000 0.743 16 K HN 0.254 nan 8.250 nan 0.000 0.458 17 V N 0.312 120.133 119.914 -0.154 0.000 2.270 17 V HA -0.136 3.985 4.120 0.001 0.000 0.245 17 V C 1.668 177.591 176.094 -0.286 0.000 1.043 17 V CA 1.788 63.922 62.300 -0.278 0.000 1.014 17 V CB -1.137 30.183 31.823 -0.838 0.000 0.645 17 V HN 0.643 nan 8.190 nan 0.000 0.447 18 G N 0.210 108.821 108.800 -0.314 0.000 2.596 18 G HA2 -0.329 3.632 3.960 0.001 0.000 0.304 18 G HA3 -0.329 3.632 3.960 0.001 0.000 0.304 18 G C 1.016 175.754 174.900 -0.271 0.000 1.189 18 G CA 0.437 45.408 45.100 -0.215 0.000 0.986 18 G HN 1.053 nan 8.290 nan 0.000 0.548 19 G N -1.082 107.521 108.800 -0.328 0.000 2.848 19 G HA2 0.234 4.195 3.960 0.001 0.000 0.208 19 G HA3 0.234 4.195 3.960 0.001 0.000 0.208 19 G C 1.086 175.697 174.900 -0.482 0.000 1.152 19 G CA 1.290 46.171 45.100 -0.365 0.000 0.789 19 G HN 0.756 nan 8.290 nan 0.000 0.531 20 H N 0.202 119.003 119.070 -0.448 0.000 2.539 20 H HA 0.269 4.825 4.556 0.001 0.000 0.267 20 H C 2.526 177.324 175.328 -0.884 0.000 0.982 20 H CA 0.406 56.006 56.048 -0.748 0.000 1.146 20 H CB 0.235 29.323 29.762 -1.123 0.000 1.382 20 H HN 0.374 nan 8.280 nan 0.000 0.577 21 A N 0.884 123.426 122.820 -0.463 0.000 1.948 21 A HA -0.151 4.169 4.320 0.001 0.000 0.220 21 A C 2.748 180.260 177.584 -0.120 0.000 1.177 21 A CA 1.704 53.577 52.037 -0.274 0.000 0.636 21 A CB -1.002 17.967 19.000 -0.052 0.000 0.815 21 A HN 0.457 nan 8.150 nan 0.000 0.449 22 G N -0.633 108.092 108.800 -0.124 0.000 2.404 22 G HA2 -0.180 3.781 3.960 0.001 0.000 0.215 22 G HA3 -0.180 3.781 3.960 0.001 0.000 0.215 22 G C 1.416 176.278 174.900 -0.062 0.000 1.174 22 G CA 0.891 45.955 45.100 -0.060 0.000 0.780 22 G HN 0.656 nan 8.290 nan 0.000 0.537 23 E N -0.219 119.903 120.200 -0.129 0.000 2.058 23 E HA -0.167 4.184 4.350 0.001 0.000 0.194 23 E C 2.194 178.814 176.600 0.034 0.000 0.997 23 E CA 1.158 57.509 56.400 -0.081 0.000 0.801 23 E CB -0.331 29.286 29.700 -0.138 0.000 0.746 23 E HN 0.722 nan 8.360 nan 0.000 0.450 24 Y N 0.314 120.545 120.300 -0.115 0.000 2.242 24 Y HA -0.117 4.433 4.550 0.001 0.000 0.291 24 Y C 2.739 178.618 175.900 -0.036 0.000 1.137 24 Y CA 0.055 58.086 58.100 -0.116 0.000 1.181 24 Y CB -0.364 38.009 38.460 -0.146 0.000 0.989 24 Y HN 0.144 nan 8.280 nan 0.000 0.527 25 G N 0.480 109.366 108.800 0.143 0.000 2.476 25 G HA2 -0.334 3.626 3.960 0.001 0.000 0.218 25 G HA3 -0.334 3.626 3.960 0.001 0.000 0.218 25 G C 1.844 176.775 174.900 0.051 0.000 1.164 25 G CA 1.187 46.344 45.100 0.095 0.000 0.768 25 G HN 0.459 nan 8.290 nan 0.000 0.560 26 A N 0.455 123.302 122.820 0.046 0.000 1.898 26 A HA 0.010 4.330 4.320 0.001 0.000 0.216 26 A C 2.174 179.777 177.584 0.031 0.000 1.181 26 A CA 1.986 54.045 52.037 0.036 0.000 0.620 26 A CB -0.475 18.538 19.000 0.022 0.000 0.819 26 A HN 0.489 nan 8.150 nan 0.000 0.442 27 E N -0.085 120.147 120.200 0.053 0.000 2.077 27 E HA -0.136 4.214 4.350 0.001 0.000 0.193 27 E C 2.125 178.735 176.600 0.017 0.000 0.989 27 E CA 1.042 57.478 56.400 0.060 0.000 0.800 27 E CB -0.251 29.512 29.700 0.105 0.000 0.746 27 E HN 0.531 nan 8.360 nan 0.000 0.452 28 A N 1.003 123.826 122.820 0.005 0.000 1.902 28 A HA -0.158 4.163 4.320 0.001 0.000 0.217 28 A C 2.197 179.709 177.584 -0.120 0.000 1.181 28 A CA 1.161 53.175 52.037 -0.038 0.000 0.623 28 A CB -0.676 18.319 19.000 -0.009 0.000 0.818 28 A HN 0.309 nan 8.150 nan 0.000 0.443 29 L N -0.814 120.308 121.223 -0.167 0.000 2.042 29 L HA -0.232 4.108 4.340 0.001 0.000 0.210 29 L C 2.663 179.210 176.870 -0.539 0.000 1.076 29 L CA 1.929 56.500 54.840 -0.448 0.000 0.749 29 L CB -0.480 41.390 42.059 -0.315 0.000 0.893 29 L HN 0.628 nan 8.230 nan 0.000 0.432 30 E N 0.374 120.494 120.200 -0.132 0.000 2.051 30 E HA -0.245 4.105 4.350 0.001 0.000 0.192 30 E C 2.366 178.986 176.600 0.034 0.000 0.991 30 E CA 1.180 57.615 56.400 0.057 0.000 0.799 30 E CB 0.060 29.829 29.700 0.115 0.000 0.748 30 E HN 0.331 nan 8.360 nan 0.000 0.449 31 R N -0.030 120.465 120.500 -0.007 0.000 2.091 31 R HA -0.152 4.188 4.340 0.001 0.000 0.238 31 R C 2.564 178.889 176.300 0.041 0.000 1.136 31 R CA 1.796 57.901 56.100 0.009 0.000 0.959 31 R CB -0.352 29.942 30.300 -0.010 0.000 0.856 31 R HN 0.368 nan 8.270 nan 0.000 0.437 32 M N 0.037 119.625 119.600 -0.020 0.000 2.067 32 M HA -0.189 4.292 4.480 0.001 0.000 0.260 32 M C 1.517 177.899 176.300 0.136 0.000 1.069 32 M CA 1.840 57.181 55.300 0.068 0.000 1.117 32 M CB -0.097 32.388 32.600 -0.192 0.000 1.334 32 M HN 0.012 nan 8.290 nan 0.000 0.407 33 F N 0.386 120.408 119.950 0.121 0.000 2.126 33 F HA -0.249 4.278 4.527 0.001 0.000 0.299 33 F C 2.122 177.967 175.800 0.075 0.000 1.096 33 F CA 1.077 59.134 58.000 0.095 0.000 1.255 33 F CB -1.267 37.758 39.000 0.042 0.000 0.997 33 F HN 0.173 nan 8.300 nan 0.000 0.479 34 L N -0.299 121.052 121.223 0.212 0.000 2.095 34 L HA 0.049 4.389 4.340 0.001 0.000 0.204 34 L C 2.665 179.524 176.870 -0.020 0.000 1.080 34 L CA 1.918 56.812 54.840 0.091 0.000 0.759 34 L CB -1.881 40.216 42.059 0.063 0.000 0.914 34 L HN 0.190 nan 8.230 nan 0.000 0.439 35 G N -2.062 106.671 108.800 -0.112 0.000 2.464 35 G HA2 -0.157 3.803 3.960 0.001 0.000 0.217 35 G HA3 -0.157 3.803 3.960 0.001 0.000 0.217 35 G C 0.242 174.685 174.900 -0.761 0.000 1.138 35 G CA 0.081 44.887 45.100 -0.490 0.000 0.793 35 G HN 0.309 nan 8.290 nan 0.000 0.539 36 F N -0.060 119.945 119.950 0.092 0.000 2.769 36 F HA 0.361 4.896 4.527 0.014 0.000 0.358 36 F C -1.946 173.935 175.800 0.135 0.000 1.285 36 F CA -1.896 56.163 58.000 0.098 0.000 1.199 36 F CB 2.239 41.291 39.000 0.087 0.000 1.558 36 F HN -0.108 nan 8.300 nan 0.000 0.583 37 P HA -0.141 nan 4.420 nan 0.000 0.221 37 P C 1.522 178.945 177.300 0.205 0.000 1.145 37 P CA 1.467 64.683 63.100 0.193 0.000 0.795 37 P CB -0.027 31.740 31.700 0.111 0.000 0.775 38 T N -1.443 113.238 114.554 0.213 0.000 2.778 38 T HA -0.199 4.151 4.350 0.001 0.000 0.269 38 T C 1.759 176.619 174.700 0.267 0.000 1.050 38 T CA 2.114 64.331 62.100 0.196 0.000 1.137 38 T CB -1.528 67.456 68.868 0.194 0.000 0.860 38 T HN 0.348 nan 8.240 nan 0.000 0.468 39 T N 0.626 115.396 114.554 0.359 0.000 2.995 39 T HA 0.032 4.383 4.350 0.001 0.000 0.269 39 T C 1.735 176.797 174.700 0.603 0.000 1.091 39 T CA 0.546 62.943 62.100 0.494 0.000 1.128 39 T CB -0.350 68.770 68.868 0.421 0.000 0.891 39 T HN 0.381 nan 8.240 nan 0.000 0.492 40 K N 0.931 121.581 120.400 0.417 0.000 2.281 40 K HA -0.062 4.258 4.320 0.001 0.000 0.203 40 K C 2.201 178.888 176.600 0.145 0.000 1.046 40 K CA 1.456 57.852 56.287 0.182 0.000 0.938 40 K CB -0.485 32.030 32.500 0.026 0.000 0.737 40 K HN 0.394 nan 8.250 nan 0.000 0.458 41 T N 0.390 115.012 114.554 0.113 0.000 2.929 41 T HA -0.123 4.228 4.350 0.001 0.000 0.271 41 T C 1.128 175.708 174.700 -0.199 0.000 1.085 41 T CA 1.097 63.147 62.100 -0.084 0.000 1.125 41 T CB -0.185 68.559 68.868 -0.205 0.000 0.874 41 T HN 0.270 nan 8.240 nan 0.000 0.494 42 Y N -0.625 119.655 120.300 -0.033 0.000 2.511 42 Y HA 0.284 4.833 4.550 -0.002 0.000 0.279 42 Y C 0.512 176.051 175.900 -0.601 0.000 1.157 42 Y CA -0.137 57.786 58.100 -0.295 0.000 1.300 42 Y CB 0.015 38.258 38.460 -0.363 0.000 1.052 42 Y HN 0.179 nan 8.280 nan 0.000 0.529 43 F N -0.547 119.360 119.950 -0.071 0.000 2.761 43 F HA 0.340 4.865 4.527 -0.003 0.000 0.367 43 F C -1.890 173.776 175.800 -0.222 0.000 1.386 43 F CA -2.128 55.652 58.000 -0.366 0.000 1.177 43 F CB 0.501 39.123 39.000 -0.630 0.000 1.092 43 F HN -0.094 nan 8.300 nan 0.000 0.517 44 P HA -0.185 nan 4.420 nan 0.000 0.218 44 P C 1.348 178.750 177.300 0.170 0.000 1.149 44 P CA 1.590 64.754 63.100 0.106 0.000 0.817 44 P CB -0.166 31.584 31.700 0.084 0.000 0.785 45 H N -2.629 116.493 119.070 0.085 0.000 2.547 45 H HA 0.191 4.747 4.556 0.000 0.000 0.266 45 H C 0.206 175.750 175.328 0.361 0.000 0.988 45 H CA -0.490 55.660 56.048 0.171 0.000 1.147 45 H CB -1.179 28.673 29.762 0.150 0.000 1.365 45 H HN 0.156 nan 8.280 nan 0.000 0.589 46 F N 1.631 121.438 119.950 -0.238 0.000 2.422 46 F HA 0.164 4.694 4.527 0.004 0.000 0.333 46 F C 0.799 176.523 175.800 -0.126 0.000 1.095 46 F CA -1.287 56.595 58.000 -0.197 0.000 1.038 46 F CB 1.555 40.413 39.000 -0.236 0.000 1.156 46 F HN -0.001 nan 8.300 nan 0.000 0.483 47 D N 3.608 124.007 120.400 -0.001 0.000 2.339 47 D HA 0.062 4.703 4.640 0.001 0.000 0.256 47 D C 0.262 176.541 176.300 -0.035 0.000 1.214 47 D CA -0.071 53.913 54.000 -0.025 0.000 0.877 47 D CB 1.221 41.991 40.800 -0.050 0.000 1.111 47 D HN 0.333 nan 8.370 nan 0.000 0.478 48 L N 3.330 124.522 121.223 -0.051 0.000 2.607 48 L HA 0.035 4.376 4.340 0.001 0.000 0.228 48 L C 1.127 177.988 176.870 -0.015 0.000 1.123 48 L CA 0.224 55.003 54.840 -0.101 0.000 0.890 48 L CB -0.936 40.970 42.059 -0.255 0.000 1.103 48 L HN 0.334 nan 8.230 nan 0.000 0.468 49 S N -1.442 114.261 115.700 0.005 0.000 2.584 49 S HA 0.020 4.490 4.470 0.001 0.000 0.270 49 S C 0.460 175.105 174.600 0.075 0.000 1.346 49 S CA -0.440 57.788 58.200 0.047 0.000 1.018 49 S CB 0.291 63.513 63.200 0.037 0.000 0.899 49 S HN 0.375 nan 8.310 nan 0.000 0.542 50 H N 0.833 119.921 119.070 0.029 0.000 3.034 50 H HA 0.183 4.739 4.556 0.000 0.000 0.324 50 H C 1.583 176.925 175.328 0.024 0.000 1.015 50 H CA 1.686 57.755 56.048 0.035 0.000 1.429 50 H CB -0.117 29.663 29.762 0.030 0.000 1.429 50 H HN 1.258 nan 8.280 nan 0.000 0.585 51 G N 3.781 112.234 108.800 -0.579 0.000 2.155 51 G HA2 -0.322 3.639 3.960 0.001 0.000 0.257 51 G HA3 -0.322 3.639 3.960 0.001 0.000 0.257 51 G C 0.466 175.277 174.900 -0.149 0.000 0.983 51 G CA 0.704 45.582 45.100 -0.369 0.000 0.676 51 G HN 0.841 nan 8.290 nan 0.000 0.528 52 S N -0.049 115.586 115.700 -0.109 0.000 2.552 52 S HA 0.492 4.963 4.470 0.001 0.000 0.289 52 S C 1.929 176.469 174.600 -0.100 0.000 1.304 52 S CA 0.703 58.852 58.200 -0.084 0.000 1.063 52 S CB 0.855 64.011 63.200 -0.073 0.000 0.848 52 S HN 1.669 nan 8.310 nan 0.000 0.499 53 A N 4.496 127.256 122.820 -0.101 0.000 1.933 53 A HA -0.109 4.212 4.320 0.001 0.000 0.218 53 A C 2.155 179.652 177.584 -0.146 0.000 1.175 53 A CA 1.642 53.618 52.037 -0.101 0.000 0.628 53 A CB -0.679 18.270 19.000 -0.085 0.000 0.814 53 A HN 0.953 nan 8.150 nan 0.000 0.444 54 Q N -0.573 119.076 119.800 -0.251 0.000 2.079 54 Q HA -0.106 4.234 4.340 0.001 0.000 0.200 54 Q C 2.145 177.933 176.000 -0.353 0.000 0.974 54 Q CA 1.652 57.165 55.803 -0.482 0.000 0.840 54 Q CB -0.308 27.864 28.738 -0.943 0.000 0.898 54 Q HN 0.499 nan 8.270 nan 0.000 0.430 55 V N 1.188 121.000 119.914 -0.169 0.000 2.343 55 V HA -0.278 3.843 4.120 0.001 0.000 0.247 55 V C 2.232 178.368 176.094 0.069 0.000 1.051 55 V CA 1.796 64.137 62.300 0.069 0.000 1.036 55 V CB -0.519 31.369 31.823 0.109 0.000 0.654 55 V HN 0.307 nan 8.190 nan 0.000 0.451 56 K N 0.138 120.533 120.400 -0.008 0.000 2.009 56 K HA -0.234 4.087 4.320 0.001 0.000 0.210 56 K C 2.257 178.865 176.600 0.013 0.000 1.049 56 K CA 1.788 58.069 56.287 -0.011 0.000 0.929 56 K CB -0.408 32.067 32.500 -0.043 0.000 0.714 56 K HN 0.435 nan 8.250 nan 0.000 0.440 57 A N 0.224 123.046 122.820 0.004 0.000 1.908 57 A HA -0.233 4.087 4.320 0.001 0.000 0.218 57 A C 1.955 179.607 177.584 0.113 0.000 1.181 57 A CA 2.058 54.115 52.037 0.034 0.000 0.627 57 A CB -0.868 18.134 19.000 0.004 0.000 0.818 57 A HN 0.556 nan 8.150 nan 0.000 0.445 58 H N -0.547 118.573 119.070 0.084 0.000 2.428 58 H HA 0.060 4.616 4.556 -0.001 0.000 0.296 58 H C 2.140 177.561 175.328 0.155 0.000 1.062 58 H CA 1.461 57.633 56.048 0.206 0.000 1.350 58 H CB -0.490 29.533 29.762 0.435 0.000 1.403 58 H HN 0.345 nan 8.280 nan 0.000 0.533 59 G N 0.213 109.062 108.800 0.083 0.000 2.442 59 G HA2 -0.323 3.637 3.960 0.001 0.000 0.219 59 G HA3 -0.323 3.637 3.960 0.001 0.000 0.219 59 G C 1.756 176.653 174.900 -0.005 0.000 1.141 59 G CA 0.992 46.102 45.100 0.017 0.000 0.763 59 G HN 0.334 nan 8.290 nan 0.000 0.554 60 K N 0.683 121.085 120.400 0.004 0.000 2.097 60 K HA -0.018 4.302 4.320 0.001 0.000 0.206 60 K C 2.465 179.069 176.600 0.006 0.000 1.049 60 K CA 0.997 57.286 56.287 0.005 0.000 0.933 60 K CB -0.031 32.474 32.500 0.007 0.000 0.717 60 K HN 0.078 nan 8.250 nan 0.000 0.442 61 K N 0.015 120.402 120.400 -0.023 0.000 2.025 61 K HA -0.043 4.278 4.320 0.001 0.000 0.207 61 K C 2.099 178.679 176.600 -0.033 0.000 1.049 61 K CA 1.258 57.531 56.287 -0.022 0.000 0.933 61 K CB -0.556 31.925 32.500 -0.031 0.000 0.714 61 K HN 0.034 nan 8.250 nan 0.000 0.438 62 V N 1.093 120.942 119.914 -0.108 0.000 2.287 62 V HA -0.198 3.922 4.120 0.001 0.000 0.248 62 V C 2.519 178.660 176.094 0.078 0.000 1.053 62 V CA 2.249 64.531 62.300 -0.030 0.000 1.027 62 V CB -1.252 30.540 31.823 -0.052 0.000 0.646 62 V HN 0.422 nan 8.190 nan 0.000 0.447 63 G N -0.311 108.551 108.800 0.103 0.000 2.446 63 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 63 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 63 G C 1.239 176.270 174.900 0.219 0.000 1.168 63 G CA 1.124 46.346 45.100 0.204 0.000 0.771 63 G HN 0.500 nan 8.290 nan 0.000 0.551 64 D N 0.926 121.404 120.400 0.129 0.000 2.123 64 D HA -0.039 4.602 4.640 0.001 0.000 0.196 64 D C 2.808 179.179 176.300 0.118 0.000 0.992 64 D CA 1.286 55.358 54.000 0.119 0.000 0.833 64 D CB -0.465 40.381 40.800 0.076 0.000 0.954 64 D HN 0.311 nan 8.370 nan 0.000 0.455 65 A N 0.355 123.233 122.820 0.097 0.000 1.930 65 A HA -0.090 4.230 4.320 0.001 0.000 0.217 65 A C 2.364 179.992 177.584 0.073 0.000 1.175 65 A CA 0.815 52.899 52.037 0.078 0.000 0.627 65 A CB -0.688 18.352 19.000 0.067 0.000 0.815 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.719 120.558 121.223 0.090 0.000 2.093 66 L HA -0.141 4.200 4.340 0.001 0.000 0.208 66 L C 2.729 179.539 176.870 -0.100 0.000 1.085 66 L CA 1.651 56.503 54.840 0.021 0.000 0.755 66 L CB -0.841 41.243 42.059 0.042 0.000 0.904 66 L HN 0.328 nan 8.230 nan 0.000 0.435 67 T N 0.352 114.964 114.554 0.096 0.000 2.788 67 T HA -0.182 4.169 4.350 0.001 0.000 0.268 67 T C 1.943 176.684 174.700 0.070 0.000 1.044 67 T CA 0.907 63.088 62.100 0.135 0.000 1.139 67 T CB -0.201 68.858 68.868 0.317 0.000 0.867 67 T HN 0.166 nan 8.240 nan 0.000 0.454 68 L N 1.273 122.559 121.223 0.106 0.000 2.013 68 L HA -0.164 4.177 4.340 0.001 0.000 0.212 68 L C 2.658 179.653 176.870 0.209 0.000 1.073 68 L CA 2.454 57.389 54.840 0.159 0.000 0.753 68 L CB -1.301 40.822 42.059 0.107 0.000 0.890 68 L HN 0.302 nan 8.230 nan 0.000 0.432 69 A N -0.873 122.017 122.820 0.117 0.000 1.897 69 A HA -0.119 4.202 4.320 0.001 0.000 0.215 69 A C 2.270 179.911 177.584 0.095 0.000 1.181 69 A CA 1.537 53.664 52.037 0.150 0.000 0.620 69 A CB -0.828 18.275 19.000 0.171 0.000 0.821 69 A HN 0.324 nan 8.150 nan 0.000 0.443 70 V N 0.082 119.939 119.914 -0.095 0.000 2.317 70 V HA -0.247 3.873 4.120 0.001 0.000 0.251 70 V C 2.573 178.570 176.094 -0.162 0.000 1.065 70 V CA 2.052 64.177 62.300 -0.291 0.000 1.049 70 V CB -1.278 30.236 31.823 -0.516 0.000 0.651 70 V HN 0.628 nan 8.190 nan 0.000 0.450 71 G N -1.991 106.732 108.800 -0.128 0.000 2.920 71 G HA2 -0.072 3.888 3.960 0.001 0.000 0.208 71 G HA3 -0.072 3.888 3.960 0.001 0.000 0.208 71 G C 0.534 175.128 174.900 -0.511 0.000 1.159 71 G CA 0.138 45.075 45.100 -0.271 0.000 0.784 71 G HN 0.701 nan 8.290 nan 0.000 0.535 72 H N -0.761 118.301 119.070 -0.013 0.000 2.790 72 H HA 0.301 4.857 4.556 0.000 0.000 0.232 72 H C 1.522 176.854 175.328 0.006 0.000 1.313 72 H CA -0.486 55.561 56.048 -0.002 0.000 1.011 72 H CB 0.432 30.196 29.762 0.003 0.000 2.105 72 H HN 0.101 nan 8.280 nan 0.000 0.580 73 L N -0.162 121.093 121.223 0.053 0.000 2.191 73 L HA -0.140 4.201 4.340 0.001 0.000 0.212 73 L C 1.114 178.013 176.870 0.050 0.000 1.103 73 L CA 1.125 55.999 54.840 0.057 0.000 0.769 73 L CB 0.048 42.117 42.059 0.016 0.000 0.908 73 L HN 0.368 nan 8.230 nan 0.000 0.438 74 D N -0.828 119.596 120.400 0.041 0.000 2.347 74 D HA -0.063 4.578 4.640 0.001 0.000 0.215 74 D C 0.319 176.642 176.300 0.038 0.000 0.976 74 D CA 0.925 54.944 54.000 0.031 0.000 0.884 74 D CB 0.108 40.921 40.800 0.021 0.000 0.915 74 D HN 0.188 nan 8.370 nan 0.000 0.526 75 D N -0.286 120.149 120.400 0.058 0.000 2.978 75 D HA 0.122 4.763 4.640 0.001 0.000 0.268 75 D C 1.035 177.360 176.300 0.041 0.000 1.252 75 D CA -0.183 53.843 54.000 0.043 0.000 0.771 75 D CB -0.019 40.805 40.800 0.041 0.000 1.361 75 D HN -0.134 nan 8.370 nan 0.000 0.558 76 L N 1.124 122.366 121.223 0.032 0.000 2.056 76 L HA 0.034 4.374 4.340 0.001 0.000 0.207 76 L C -0.613 176.244 176.870 -0.021 0.000 1.078 76 L CA 1.122 55.971 54.840 0.014 0.000 0.749 76 L CB -1.073 40.989 42.059 0.004 0.000 0.901 76 L HN 0.274 nan 8.230 nan 0.000 0.433 77 P HA -0.134 nan 4.420 nan 0.000 0.216 77 P C 1.538 178.815 177.300 -0.039 0.000 1.150 77 P CA 1.651 64.728 63.100 -0.040 0.000 0.837 77 P CB -0.151 31.528 31.700 -0.035 0.000 0.786 78 G N 0.068 108.848 108.800 -0.034 0.000 2.394 78 G HA2 -0.186 3.775 3.960 0.001 0.000 0.214 78 G HA3 -0.186 3.775 3.960 0.001 0.000 0.214 78 G C 1.664 176.522 174.900 -0.070 0.000 1.176 78 G CA 0.849 45.923 45.100 -0.043 0.000 0.786 78 G HN 0.309 nan 8.290 nan 0.000 0.533 79 A N 0.123 122.888 122.820 -0.091 0.000 1.969 79 A HA 0.228 4.548 4.320 0.001 0.000 0.218 79 A C 2.037 179.565 177.584 -0.095 0.000 1.169 79 A CA 0.897 52.837 52.037 -0.160 0.000 0.635 79 A CB -0.206 18.671 19.000 -0.206 0.000 0.810 79 A HN 0.347 nan 8.150 nan 0.000 0.445 80 L N -0.903 120.287 121.223 -0.056 0.000 2.910 80 L HA 0.156 4.497 4.340 0.001 0.000 0.252 80 L C 2.024 178.879 176.870 -0.025 0.000 1.195 80 L CA 0.293 55.113 54.840 -0.033 0.000 1.003 80 L CB 0.259 42.295 42.059 -0.039 0.000 1.328 80 L HN 0.376 nan 8.230 nan 0.000 0.540 81 S N 1.133 116.814 115.700 -0.032 0.000 2.368 81 S HA -0.206 4.264 4.470 0.001 0.000 0.225 81 S C 1.838 176.432 174.600 -0.009 0.000 1.030 81 S CA 2.062 60.245 58.200 -0.028 0.000 0.999 81 S CB -0.049 63.131 63.200 -0.034 0.000 0.844 81 S HN 0.704 nan 8.310 nan 0.000 0.459 82 D N 0.942 121.342 120.400 -0.000 0.000 2.149 82 D HA -0.149 4.491 4.640 0.001 0.000 0.198 82 D C 1.838 178.168 176.300 0.051 0.000 0.990 82 D CA 0.958 54.969 54.000 0.017 0.000 0.839 82 D CB -0.501 40.310 40.800 0.018 0.000 0.948 82 D HN 0.366 nan 8.370 nan 0.000 0.460 83 L N 0.934 122.206 121.223 0.082 0.000 2.179 83 L HA 0.026 4.366 4.340 0.001 0.000 0.208 83 L C 2.696 179.710 176.870 0.240 0.000 1.096 83 L CA 0.708 55.668 54.840 0.200 0.000 0.779 83 L CB -1.273 40.913 42.059 0.211 0.000 0.922 83 L HN 0.030 nan 8.230 nan 0.000 0.443 84 S N -0.046 115.698 115.700 0.074 0.000 2.359 84 S HA -0.213 4.257 4.470 0.001 0.000 0.224 84 S C 1.845 176.452 174.600 0.012 0.000 1.035 84 S CA 1.471 59.670 58.200 -0.001 0.000 1.018 84 S CB -0.339 62.823 63.200 -0.063 0.000 0.876 84 S HN 0.500 nan 8.310 nan 0.000 0.448 85 N N 1.062 119.773 118.700 0.019 0.000 2.120 85 N HA -0.110 4.630 4.740 0.001 0.000 0.188 85 N C 1.881 177.425 175.510 0.056 0.000 1.024 85 N CA 1.188 54.254 53.050 0.025 0.000 0.852 85 N CB -0.276 38.215 38.487 0.007 0.000 1.003 85 N HN 0.270 nan 8.380 nan 0.000 0.424 86 L N 0.981 122.227 121.223 0.038 0.000 2.017 86 L HA -0.144 4.196 4.340 0.001 0.000 0.208 86 L C 1.778 178.598 176.870 -0.084 0.000 1.073 86 L CA 1.959 56.771 54.840 -0.047 0.000 0.745 86 L CB -0.797 41.182 42.059 -0.133 0.000 0.894 86 L HN 0.223 nan 8.230 nan 0.000 0.432 87 H N -1.235 117.858 119.070 0.039 0.000 2.415 87 H HA 0.241 4.798 4.556 0.002 0.000 0.297 87 H C 2.011 177.359 175.328 0.033 0.000 1.048 87 H CA 1.137 57.229 56.048 0.074 0.000 1.365 87 H CB -0.136 29.737 29.762 0.186 0.000 1.421 87 H HN 0.473 nan 8.280 nan 0.000 0.533 88 A N -0.197 122.622 122.820 -0.000 0.000 1.871 88 A HA -0.085 4.235 4.320 0.001 0.000 0.211 88 A C 1.978 179.555 177.584 -0.011 0.000 1.207 88 A CA 1.416 53.283 52.037 -0.283 0.000 0.620 88 A CB -0.563 17.955 19.000 -0.803 0.000 0.860 88 A HN 0.478 nan 8.150 nan 0.000 0.450 89 H N -0.281 118.756 119.070 -0.054 0.000 2.343 89 H HA 0.061 4.617 4.556 0.000 0.000 0.303 89 H C 2.084 177.427 175.328 0.025 0.000 1.068 89 H CA 2.088 58.139 56.048 0.005 0.000 1.359 89 H CB 0.004 29.759 29.762 -0.012 0.000 1.402 89 H HN 0.409 nan 8.280 nan 0.000 0.515 90 K N -0.049 120.341 120.400 -0.016 0.000 2.005 90 K HA -0.003 4.318 4.320 0.001 0.000 0.206 90 K C 2.026 178.588 176.600 -0.063 0.000 1.044 90 K CA 1.239 57.479 56.287 -0.078 0.000 0.942 90 K CB -0.011 32.480 32.500 -0.016 0.000 0.727 90 K HN 0.306 nan 8.250 nan 0.000 0.439 91 L N 0.624 121.837 121.223 -0.017 0.000 2.313 91 L HA 0.094 4.435 4.340 0.001 0.000 0.214 91 L C 0.307 177.260 176.870 0.138 0.000 1.119 91 L CA 0.267 55.124 54.840 0.029 0.000 0.809 91 L CB -0.208 41.846 42.059 -0.008 0.000 0.933 91 L HN 0.244 nan 8.230 nan 0.000 0.449 92 R N 0.049 120.650 120.500 0.169 0.000 3.264 92 R HA -0.133 4.207 4.340 0.001 0.000 0.251 92 R C -0.574 175.955 176.300 0.383 0.000 0.971 92 R CA -0.179 56.096 56.100 0.292 0.000 0.658 92 R CB -2.160 28.246 30.300 0.176 0.000 1.095 92 R HN 0.063 nan 8.270 nan 0.000 0.443 93 V N 1.370 121.514 119.914 0.382 0.000 2.521 93 V HA -0.014 4.107 4.120 0.001 0.000 0.286 93 V C 1.088 177.390 176.094 0.346 0.000 1.034 93 V CA -0.133 62.302 62.300 0.224 0.000 1.045 93 V CB 1.160 32.974 31.823 -0.016 0.000 0.974 93 V HN 0.216 nan 8.190 nan 0.000 0.480 94 D N 8.288 128.837 120.400 0.249 0.000 2.434 94 D HA 0.044 4.685 4.640 0.001 0.000 0.252 94 D C -1.191 175.250 176.300 0.234 0.000 1.185 94 D CA -1.599 52.510 54.000 0.182 0.000 0.886 94 D CB 1.718 42.625 40.800 0.178 0.000 1.148 94 D HN 0.261 nan 8.370 nan 0.000 0.483 95 P HA -0.177 nan 4.420 nan 0.000 0.218 95 P C 1.631 179.089 177.300 0.264 0.000 1.146 95 P CA 0.525 63.816 63.100 0.319 0.000 0.820 95 P CB 0.236 32.013 31.700 0.129 0.000 0.778 96 V N 0.638 120.629 119.914 0.128 0.000 2.469 96 V HA -0.230 3.890 4.120 0.001 0.000 0.251 96 V C 2.274 178.379 176.094 0.018 0.000 1.064 96 V CA 1.866 64.201 62.300 0.058 0.000 1.066 96 V CB -1.284 30.554 31.823 0.025 0.000 0.667 96 V HN 0.173 nan 8.190 nan 0.000 0.461 97 N N -0.103 118.597 118.700 -0.000 0.000 2.244 97 N HA -0.111 4.630 4.740 0.001 0.000 0.183 97 N C 1.690 177.046 175.510 -0.257 0.000 1.016 97 N CA 1.303 54.256 53.050 -0.161 0.000 0.866 97 N CB -0.390 37.940 38.487 -0.261 0.000 0.980 97 N HN 0.479 nan 8.380 nan 0.000 0.430 98 F N 1.854 121.751 119.950 -0.088 0.000 2.126 98 F HA -0.117 4.402 4.527 -0.013 0.000 0.299 98 F C 2.317 178.066 175.800 -0.086 0.000 1.096 98 F CA 1.158 59.104 58.000 -0.090 0.000 1.255 98 F CB -0.223 38.725 39.000 -0.086 0.000 0.997 98 F HN -0.039 nan 8.300 nan 0.000 0.479 99 K N 0.303 120.759 120.400 0.093 0.000 2.063 99 K HA -0.165 4.156 4.320 0.001 0.000 0.208 99 K C 1.992 178.553 176.600 -0.066 0.000 1.048 99 K CA 1.446 57.740 56.287 0.012 0.000 0.928 99 K CB -0.468 32.025 32.500 -0.012 0.000 0.713 99 K HN 0.289 nan 8.250 nan 0.000 0.442 100 L N 0.401 121.506 121.223 -0.196 0.000 2.027 100 L HA -0.179 4.162 4.340 0.001 0.000 0.206 100 L C 2.415 179.178 176.870 -0.179 0.000 1.074 100 L CA 0.535 55.143 54.840 -0.387 0.000 0.745 100 L CB -0.503 41.137 42.059 -0.699 0.000 0.898 100 L HN 0.149 nan 8.230 nan 0.000 0.433 101 L N -0.341 120.796 121.223 -0.145 0.000 2.046 101 L HA -0.159 4.181 4.340 0.001 0.000 0.208 101 L C 2.616 179.476 176.870 -0.018 0.000 1.077 101 L CA 1.709 56.494 54.840 -0.093 0.000 0.747 101 L CB -0.596 41.379 42.059 -0.140 0.000 0.896 101 L HN 0.104 nan 8.230 nan 0.000 0.432 102 S N -1.164 114.544 115.700 0.014 0.000 2.365 102 S HA -0.314 4.157 4.470 0.001 0.000 0.225 102 S C 1.955 176.613 174.600 0.096 0.000 1.039 102 S CA 1.614 59.851 58.200 0.062 0.000 1.033 102 S CB -0.721 62.522 63.200 0.071 0.000 0.887 102 S HN 0.778 nan 8.310 nan 0.000 0.447 103 H N 0.559 119.640 119.070 0.018 0.000 2.353 103 H HA -0.064 4.499 4.556 0.010 0.000 0.300 103 H C 2.123 177.483 175.328 0.054 0.000 1.090 103 H CA 1.743 57.822 56.048 0.050 0.000 1.327 103 H CB -0.781 29.008 29.762 0.045 0.000 1.383 103 H HN 0.376 nan 8.280 nan 0.000 0.508 104 C N -0.187 119.066 119.300 -0.078 0.000 2.440 104 C HA -0.047 4.414 4.460 0.001 0.000 0.278 104 C C 2.810 177.730 174.990 -0.117 0.000 1.295 104 C CA 0.740 59.685 59.018 -0.121 0.000 1.738 104 C CB -1.173 26.570 27.740 0.007 0.000 1.987 104 C HN 0.588 nan 8.230 nan 0.000 0.492 105 L N 0.547 121.743 121.223 -0.045 0.000 2.027 105 L HA -0.060 4.281 4.340 0.001 0.000 0.206 105 L C 2.327 179.173 176.870 -0.040 0.000 1.074 105 L CA 1.758 56.601 54.840 0.005 0.000 0.745 105 L CB -0.718 41.399 42.059 0.097 0.000 0.898 105 L HN 0.295 nan 8.230 nan 0.000 0.433 106 L N -1.478 119.720 121.223 -0.042 0.000 2.079 106 L HA -0.226 4.115 4.340 0.001 0.000 0.210 106 L C 2.450 179.082 176.870 -0.396 0.000 1.081 106 L CA 1.345 56.118 54.840 -0.112 0.000 0.752 106 L CB -0.692 41.389 42.059 0.036 0.000 0.896 106 L HN 0.226 nan 8.230 nan 0.000 0.433 107 S N -0.893 114.589 115.700 -0.364 0.000 2.368 107 S HA -0.163 4.307 4.470 0.001 0.000 0.225 107 S C 2.011 176.396 174.600 -0.359 0.000 1.030 107 S CA 1.791 59.761 58.200 -0.384 0.000 0.999 107 S CB -0.283 62.696 63.200 -0.369 0.000 0.844 107 S HN 0.445 nan 8.310 nan 0.000 0.459 108 T N 2.730 117.116 114.554 -0.280 0.000 2.777 108 T HA 0.009 4.360 4.350 0.001 0.000 0.266 108 T C 1.662 176.146 174.700 -0.360 0.000 1.040 108 T CA 0.816 62.774 62.100 -0.235 0.000 1.141 108 T CB -0.339 68.446 68.868 -0.138 0.000 0.868 108 T HN 0.100 nan 8.240 nan 0.000 0.444 109 L N 1.369 122.340 121.223 -0.419 0.000 2.042 109 L HA 0.012 4.352 4.340 0.001 0.000 0.210 109 L C 2.820 179.322 176.870 -0.613 0.000 1.076 109 L CA 1.514 56.066 54.840 -0.479 0.000 0.749 109 L CB -1.563 40.321 42.059 -0.292 0.000 0.893 109 L HN 0.252 nan 8.230 nan 0.000 0.432 110 A N -1.069 121.206 122.820 -0.910 0.000 1.902 110 A HA -0.154 4.167 4.320 0.001 0.000 0.217 110 A C 2.452 179.784 177.584 -0.420 0.000 1.181 110 A CA 1.806 53.367 52.037 -0.794 0.000 0.623 110 A CB -0.873 17.672 19.000 -0.759 0.000 0.818 110 A HN 0.212 nan 8.150 nan 0.000 0.443 111 V N -0.348 119.317 119.914 -0.415 0.000 2.287 111 V HA -0.268 3.853 4.120 0.001 0.000 0.248 111 V C 2.398 178.209 176.094 -0.472 0.000 1.053 111 V CA 2.232 64.275 62.300 -0.428 0.000 1.027 111 V CB -0.897 30.621 31.823 -0.508 0.000 0.646 111 V HN 0.680 nan 8.190 nan 0.000 0.447 112 H N -1.230 117.627 119.070 -0.355 0.000 2.520 112 H HA 0.281 4.837 4.556 0.000 0.000 0.279 112 H C 0.901 176.105 175.328 -0.208 0.000 0.990 112 H CA 0.688 56.544 56.048 -0.320 0.000 1.288 112 H CB 0.483 29.898 29.762 -0.579 0.000 1.446 112 H HN 0.318 nan 8.280 nan 0.000 0.538 113 L N 2.493 123.656 121.223 -0.100 0.000 2.839 113 L HA 0.194 4.535 4.340 0.001 0.000 0.259 113 L C -1.698 175.185 176.870 0.022 0.000 1.369 113 L CA -1.194 53.637 54.840 -0.014 0.000 0.845 113 L CB 1.380 43.458 42.059 0.031 0.000 1.181 113 L HN -0.046 nan 8.230 nan 0.000 0.529 114 P HA -0.123 nan 4.420 nan 0.000 0.218 114 P C 0.792 178.139 177.300 0.078 0.000 1.149 114 P CA 1.291 64.405 63.100 0.024 0.000 0.817 114 P CB 0.311 31.998 31.700 -0.021 0.000 0.785 115 N N -0.137 118.597 118.700 0.056 0.000 2.354 115 N HA -0.059 4.682 4.740 0.001 0.000 0.179 115 N C 1.215 176.768 175.510 0.071 0.000 1.021 115 N CA 0.896 53.980 53.050 0.056 0.000 0.887 115 N CB -0.267 38.241 38.487 0.035 0.000 0.974 115 N HN 0.250 nan 8.380 nan 0.000 0.437 116 D N -0.404 120.052 120.400 0.093 0.000 2.333 116 D HA -0.041 4.600 4.640 0.001 0.000 0.208 116 D C -0.014 176.370 176.300 0.141 0.000 0.984 116 D CA 0.061 54.121 54.000 0.099 0.000 0.873 116 D CB 0.044 40.903 40.800 0.098 0.000 0.935 116 D HN 0.095 nan 8.370 nan 0.000 0.521 117 F N 3.280 123.238 119.950 0.012 0.000 2.640 117 F HA 0.086 4.612 4.527 -0.003 0.000 0.354 117 F C 0.806 176.632 175.800 0.044 0.000 1.213 117 F CA -0.566 57.444 58.000 0.018 0.000 1.314 117 F CB -0.420 38.564 39.000 -0.027 0.000 1.679 117 F HN -0.287 nan 8.300 nan 0.000 0.622 118 T N 1.102 115.594 114.554 -0.103 0.000 2.816 118 T HA 0.301 4.652 4.350 0.001 0.000 0.282 118 T C -1.585 173.024 174.700 -0.151 0.000 0.993 118 T CA -1.655 60.400 62.100 -0.075 0.000 0.994 118 T CB 1.319 70.168 68.868 -0.032 0.000 1.025 118 T HN 0.111 nan 8.240 nan 0.000 0.529 119 P HA -0.085 nan 4.420 nan 0.000 0.215 119 P C 1.733 178.969 177.300 -0.107 0.000 1.157 119 P CA 1.728 64.782 63.100 -0.076 0.000 0.874 119 P CB -0.359 31.315 31.700 -0.044 0.000 0.790 120 A N -0.784 121.989 122.820 -0.078 0.000 1.908 120 A HA -0.171 4.150 4.320 0.001 0.000 0.218 120 A C 2.378 179.922 177.584 -0.067 0.000 1.181 120 A CA 1.892 53.891 52.037 -0.063 0.000 0.627 120 A CB -1.691 17.285 19.000 -0.039 0.000 0.818 120 A HN 0.049 nan 8.150 nan 0.000 0.445 121 V N -0.523 119.336 119.914 -0.090 0.000 2.358 121 V HA -0.278 3.842 4.120 0.001 0.000 0.246 121 V C 2.411 178.432 176.094 -0.120 0.000 1.047 121 V CA 2.225 64.473 62.300 -0.087 0.000 1.035 121 V CB -0.975 30.798 31.823 -0.084 0.000 0.658 121 V HN 0.866 nan 8.190 nan 0.000 0.452 122 H N 0.142 118.933 119.070 -0.465 0.000 2.352 122 H HA -0.186 4.368 4.556 -0.002 0.000 0.299 122 H C 2.248 177.496 175.328 -0.133 0.000 1.097 122 H CA 1.438 57.175 56.048 -0.518 0.000 1.311 122 H CB 0.112 29.459 29.762 -0.691 0.000 1.377 122 H HN 0.423 nan 8.280 nan 0.000 0.504 123 A N 0.197 122.976 122.820 -0.067 0.000 1.877 123 A HA -0.167 4.154 4.320 0.001 0.000 0.216 123 A C 2.593 180.194 177.584 0.028 0.000 1.186 123 A CA 1.828 53.826 52.037 -0.066 0.000 0.620 123 A CB -0.751 18.192 19.000 -0.095 0.000 0.822 123 A HN 0.504 nan 8.150 nan 0.000 0.443 124 S N -0.370 115.350 115.700 0.034 0.000 2.383 124 S HA -0.070 4.400 4.470 0.001 0.000 0.227 124 S C 1.715 176.400 174.600 0.142 0.000 1.026 124 S CA 1.258 59.498 58.200 0.065 0.000 0.981 124 S CB -0.323 62.899 63.200 0.036 0.000 0.818 124 S HN 0.338 nan 8.310 nan 0.000 0.472 125 L N 1.900 123.229 121.223 0.175 0.000 2.093 125 L HA -0.064 4.277 4.340 0.001 0.000 0.208 125 L C 2.092 179.148 176.870 0.311 0.000 1.085 125 L CA 1.581 56.600 54.840 0.298 0.000 0.755 125 L CB -0.994 41.264 42.059 0.332 0.000 0.904 125 L HN 0.253 nan 8.230 nan 0.000 0.435 126 D N -0.583 119.966 120.400 0.248 0.000 2.097 126 D HA -0.194 4.447 4.640 0.001 0.000 0.195 126 D C 2.137 178.512 176.300 0.124 0.000 0.989 126 D CA 1.338 55.456 54.000 0.196 0.000 0.827 126 D CB 0.170 41.079 40.800 0.182 0.000 0.966 126 D HN 0.180 nan 8.370 nan 0.000 0.456 127 K N -0.741 119.726 120.400 0.113 0.000 2.057 127 K HA -0.130 4.191 4.320 0.001 0.000 0.207 127 K C 2.064 178.724 176.600 0.100 0.000 1.049 127 K CA 1.118 57.455 56.287 0.083 0.000 0.931 127 K CB -0.406 32.138 32.500 0.074 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 F N 2.029 121.984 119.950 0.008 0.000 2.069 128 F HA -0.212 4.319 4.527 0.006 0.000 0.298 128 F C 1.720 177.508 175.800 -0.020 0.000 1.113 128 F CA 1.489 59.478 58.000 -0.018 0.000 1.214 128 F CB -0.434 38.547 39.000 -0.031 0.000 0.978 128 F HN -0.111 nan 8.300 nan 0.000 0.474 129 L N -0.391 120.674 121.223 -0.264 0.000 2.083 129 L HA -0.213 4.127 4.340 0.001 0.000 0.209 129 L C 2.540 179.281 176.870 -0.215 0.000 1.083 129 L CA 1.400 56.031 54.840 -0.348 0.000 0.752 129 L CB -0.944 41.070 42.059 -0.074 0.000 0.899 129 L HN 0.126 nan 8.230 nan 0.000 0.433 130 S N -0.672 114.967 115.700 -0.102 0.000 2.382 130 S HA -0.168 4.303 4.470 0.001 0.000 0.228 130 S C 2.210 176.736 174.600 -0.123 0.000 1.027 130 S CA 1.532 59.685 58.200 -0.079 0.000 0.991 130 S CB -0.136 63.047 63.200 -0.027 0.000 0.823 130 S HN 0.361 nan 8.310 nan 0.000 0.469 131 S N 1.078 116.695 115.700 -0.138 0.000 2.368 131 S HA -0.038 4.433 4.470 0.001 0.000 0.224 131 S C 2.041 176.523 174.600 -0.198 0.000 1.029 131 S CA 0.895 59.017 58.200 -0.131 0.000 0.988 131 S CB -0.371 62.788 63.200 -0.068 0.000 0.838 131 S HN 0.325 nan 8.310 nan 0.000 0.462 132 V N 1.720 121.440 119.914 -0.323 0.000 2.332 132 V HA -0.176 3.944 4.120 0.001 0.000 0.248 132 V C 2.424 178.354 176.094 -0.273 0.000 1.055 132 V CA 1.899 64.001 62.300 -0.329 0.000 1.038 132 V CB -0.865 30.655 31.823 -0.506 0.000 0.651 132 V HN 0.422 nan 8.190 nan 0.000 0.450 133 S N -0.438 115.105 115.700 -0.261 0.000 2.368 133 S HA -0.190 4.280 4.470 0.001 0.000 0.224 133 S C 2.097 176.434 174.600 -0.437 0.000 1.029 133 S CA 1.891 59.877 58.200 -0.356 0.000 0.988 133 S CB -0.414 62.682 63.200 -0.174 0.000 0.838 133 S HN 0.694 nan 8.310 nan 0.000 0.462 134 T N 2.141 116.537 114.554 -0.264 0.000 2.720 134 T HA -0.078 4.273 4.350 0.001 0.000 0.268 134 T C 1.927 176.499 174.700 -0.212 0.000 1.037 134 T CA 1.280 63.256 62.100 -0.206 0.000 1.144 134 T CB -0.478 68.313 68.868 -0.129 0.000 0.864 134 T HN 0.172 nan 8.240 nan 0.000 0.444 135 V N 1.499 121.292 119.914 -0.202 0.000 2.295 135 V HA -0.100 4.021 4.120 0.001 0.000 0.246 135 V C 2.453 178.417 176.094 -0.217 0.000 1.049 135 V CA 1.470 63.667 62.300 -0.171 0.000 1.024 135 V CB -0.625 31.117 31.823 -0.135 0.000 0.648 135 V HN 0.459 nan 8.190 nan 0.000 0.447 136 L N 0.587 121.625 121.223 -0.308 0.000 2.362 136 L HA -0.088 4.253 4.340 0.001 0.000 0.219 136 L C 2.119 178.723 176.870 -0.443 0.000 1.134 136 L CA 1.756 56.383 54.840 -0.355 0.000 0.807 136 L CB -0.709 41.087 42.059 -0.439 0.000 0.927 136 L HN 0.589 nan 8.230 nan 0.000 0.447 137 T N -5.322 108.937 114.554 -0.492 0.000 3.134 137 T HA 0.050 4.401 4.350 0.001 0.000 0.260 137 T C 1.634 176.175 174.700 -0.266 0.000 1.027 137 T CA 0.331 62.182 62.100 -0.415 0.000 0.913 137 T CB 0.184 68.907 68.868 -0.241 0.000 1.046 137 T HN 0.277 nan 8.240 nan 0.000 0.553 138 S N 0.831 116.396 115.700 -0.225 0.000 2.453 138 S HA 0.023 4.494 4.470 0.001 0.000 0.231 138 S C 2.236 176.773 174.600 -0.104 0.000 1.005 138 S CA 0.773 58.895 58.200 -0.129 0.000 0.949 138 S CB -0.654 62.480 63.200 -0.110 0.000 0.774 138 S HN 0.722 nan 8.310 nan 0.000 0.510 139 K N 0.614 120.908 120.400 -0.177 0.000 2.362 139 K HA 0.175 4.495 4.320 0.001 0.000 0.200 139 K C 0.788 177.380 176.600 -0.013 0.000 1.046 139 K CA 0.622 56.839 56.287 -0.118 0.000 0.952 139 K CB -1.090 31.323 32.500 -0.144 0.000 0.753 139 K HN 0.747 nan 8.250 nan 0.000 0.466 140 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 140 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 140 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 140 Y CB 0.000 38.453 38.460 -0.012 0.000 1.050 140 Y HN 0.000 nan 8.280 nan 0.000 0.758