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 2ri4_1_K DATA FIRST_RESID 2 DATA SEQUENCE LSAADKSNVK AAWGKVGGNA GAYGAEALER MFLSFPTTKT YFPHFDLSHG DATA SEQUENCE SAQVKGHGEK VAAALTKAVG HLDDLPGTLS DLSDLHAHKL RVDPVNFKLL DATA SEQUENCE SHSLLVTLAC HLPNDFTPAV HASLDKFLAN VSTVLTSK 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.881 176.870 0.019 0.000 1.165 2 L CA 0.000 54.854 54.840 0.023 0.000 0.813 2 L CB 0.000 42.084 42.059 0.041 0.000 0.961 3 S N -1.569 114.145 115.700 0.024 0.000 2.707 3 S HA 0.508 4.978 4.470 0.000 0.000 0.270 3 S C -0.110 174.499 174.600 0.015 0.000 1.031 3 S CA -0.184 58.025 58.200 0.016 0.000 0.866 3 S CB 0.805 64.011 63.200 0.011 0.000 1.114 3 S HN 1.063 nan 8.310 nan 0.000 0.465 4 A N 1.644 124.470 122.820 0.010 0.000 1.835 4 A HA 0.336 4.656 4.320 0.000 0.000 0.215 4 A C 2.482 180.070 177.584 0.007 0.000 1.199 4 A CA 2.676 54.718 52.037 0.008 0.000 0.615 4 A CB -1.823 17.180 19.000 0.005 0.000 0.838 4 A HN 2.050 nan 8.150 nan 0.000 0.444 5 A N 0.331 123.155 122.820 0.006 0.000 1.929 5 A HA -0.352 3.968 4.320 0.000 0.000 0.221 5 A C 1.696 179.284 177.584 0.006 0.000 1.211 5 A CA 2.478 54.517 52.037 0.005 0.000 0.657 5 A CB -1.088 17.914 19.000 0.003 0.000 0.827 5 A HN 0.592 nan 8.150 nan 0.000 0.462 6 D N 0.067 120.474 120.400 0.010 0.000 2.174 6 D HA -0.230 4.411 4.640 0.000 0.000 0.215 6 D C 1.839 178.142 176.300 0.005 0.000 1.021 6 D CA 1.876 55.885 54.000 0.015 0.000 0.910 6 D CB -0.824 39.995 40.800 0.031 0.000 1.142 6 D HN 0.740 nan 8.370 nan 0.000 0.473 7 K N 1.008 121.409 120.400 0.003 0.000 2.067 7 K HA -0.312 4.009 4.320 0.000 0.000 0.226 7 K C 2.020 178.609 176.600 -0.019 0.000 1.046 7 K CA 2.796 59.071 56.287 -0.020 0.000 0.967 7 K CB -1.086 31.408 32.500 -0.010 0.000 0.749 7 K HN 0.078 nan 8.250 nan 0.000 0.456 8 S N 1.293 116.990 115.700 -0.004 0.000 2.408 8 S HA -0.329 4.141 4.470 0.000 0.000 0.241 8 S C 1.738 176.342 174.600 0.007 0.000 1.080 8 S CA 2.220 60.422 58.200 0.003 0.000 1.109 8 S CB -1.030 62.173 63.200 0.005 0.000 0.966 8 S HN 0.546 nan 8.310 nan 0.000 0.449 9 N N 0.705 119.408 118.700 0.004 0.000 2.092 9 N HA -0.030 4.710 4.740 0.000 0.000 0.189 9 N C 1.784 177.304 175.510 0.017 0.000 1.040 9 N CA 1.236 54.292 53.050 0.010 0.000 0.845 9 N CB -0.398 38.090 38.487 0.002 0.000 1.017 9 N HN 0.177 nan 8.380 nan 0.000 0.426 10 V N 2.489 122.392 119.914 -0.017 0.000 2.231 10 V HA -0.341 3.779 4.120 0.000 0.000 0.250 10 V C 2.136 178.210 176.094 -0.034 0.000 1.058 10 V CA 2.156 64.403 62.300 -0.089 0.000 1.022 10 V CB -0.770 30.905 31.823 -0.247 0.000 0.640 10 V HN 0.515 nan 8.190 nan 0.000 0.445 11 K N 1.108 121.486 120.400 -0.036 0.000 2.288 11 K HA 0.114 4.435 4.320 0.000 0.000 0.201 11 K C 2.111 178.773 176.600 0.103 0.000 1.048 11 K CA 1.245 57.557 56.287 0.042 0.000 0.956 11 K CB -0.396 32.107 32.500 0.004 0.000 0.746 11 K HN 0.376 nan 8.250 nan 0.000 0.461 12 A N 2.435 125.295 122.820 0.068 0.000 1.832 12 A HA -0.010 4.310 4.320 0.000 0.000 0.214 12 A C 2.628 180.270 177.584 0.096 0.000 1.200 12 A CA 1.746 53.823 52.037 0.066 0.000 0.610 12 A CB -1.187 17.838 19.000 0.041 0.000 0.842 12 A HN 0.400 nan 8.150 nan 0.000 0.444 13 A N -2.001 120.890 122.820 0.118 0.000 2.009 13 A HA -0.262 4.058 4.320 0.000 0.000 0.222 13 A C 2.111 179.805 177.584 0.184 0.000 1.175 13 A CA 1.628 53.761 52.037 0.161 0.000 0.651 13 A CB -0.884 18.247 19.000 0.218 0.000 0.815 13 A HN 0.830 nan 8.150 nan 0.000 0.459 14 W N -0.275 121.008 121.300 -0.028 0.000 2.576 14 W HA 0.010 4.670 4.660 0.000 0.000 0.270 14 W C 2.267 178.778 176.519 -0.013 0.000 1.255 14 W CA 0.719 58.047 57.345 -0.028 0.000 1.314 14 W CB -0.213 29.197 29.460 -0.083 0.000 1.101 14 W HN 0.472 nan 8.180 nan 0.000 0.595 15 G N 1.023 109.890 108.800 0.112 0.000 2.442 15 G HA2 -0.283 3.677 3.960 0.000 0.000 0.219 15 G HA3 -0.283 3.677 3.960 0.000 0.000 0.219 15 G C 1.340 176.220 174.900 -0.034 0.000 1.141 15 G CA 0.667 45.789 45.100 0.037 0.000 0.763 15 G HN 0.221 nan 8.290 nan 0.000 0.554 16 K N 0.240 120.618 120.400 -0.038 0.000 2.522 16 K HA 0.310 4.630 4.320 0.000 0.000 0.194 16 K C 1.604 178.138 176.600 -0.110 0.000 1.026 16 K CA -0.226 56.032 56.287 -0.049 0.000 1.119 16 K CB 0.680 33.178 32.500 -0.004 0.000 0.856 16 K HN 0.247 nan 8.250 nan 0.000 0.513 17 V N 0.944 120.706 119.914 -0.254 0.000 2.523 17 V HA 0.173 4.293 4.120 0.000 0.000 0.226 17 V C 0.663 176.537 176.094 -0.366 0.000 1.107 17 V CA 1.393 63.455 62.300 -0.396 0.000 1.121 17 V CB -0.405 30.860 31.823 -0.929 0.000 0.753 17 V HN 0.535 nan 8.190 nan 0.000 0.497 18 G N -0.799 107.777 108.800 -0.374 0.000 3.583 18 G HA2 0.112 4.072 3.960 0.000 0.000 0.587 18 G HA3 0.112 4.072 3.960 0.000 0.000 0.587 18 G C 1.156 175.913 174.900 -0.238 0.000 1.488 18 G CA 0.367 45.328 45.100 -0.233 0.000 1.278 18 G HN 2.060 nan 8.290 nan 0.000 0.587 19 G N 1.488 110.180 108.800 -0.180 0.000 2.857 19 G HA2 -0.475 3.485 3.960 0.000 0.000 0.237 19 G HA3 -0.475 3.485 3.960 0.000 0.000 0.237 19 G C 1.335 176.072 174.900 -0.271 0.000 1.074 19 G CA 1.389 46.382 45.100 -0.177 0.000 0.742 19 G HN 1.232 nan 8.290 nan 0.000 0.555 20 N N 1.232 119.674 118.700 -0.431 0.000 2.373 20 N HA 0.295 5.035 4.740 0.000 0.000 0.181 20 N C 2.417 177.349 175.510 -0.963 0.000 1.082 20 N CA 1.175 53.771 53.050 -0.756 0.000 0.885 20 N CB -0.195 37.687 38.487 -1.008 0.000 0.977 20 N HN 0.662 nan 8.380 nan 0.000 0.462 21 A N 1.553 124.014 122.820 -0.598 0.000 1.859 21 A HA -0.201 4.119 4.320 0.000 0.000 0.218 21 A C 2.350 179.817 177.584 -0.195 0.000 1.242 21 A CA 2.410 54.240 52.037 -0.345 0.000 0.661 21 A CB -1.564 17.352 19.000 -0.139 0.000 0.842 21 A HN 0.313 nan 8.150 nan 0.000 0.455 22 G N -0.911 107.812 108.800 -0.130 0.000 2.606 22 G HA2 -0.152 3.808 3.960 0.000 0.000 0.221 22 G HA3 -0.152 3.808 3.960 0.000 0.000 0.221 22 G C 1.773 176.632 174.900 -0.068 0.000 1.152 22 G CA 2.312 47.375 45.100 -0.061 0.000 0.765 22 G HN 1.171 nan 8.290 nan 0.000 0.595 23 A N -0.433 122.285 122.820 -0.169 0.000 1.933 23 A HA 0.076 4.396 4.320 0.000 0.000 0.218 23 A C 2.282 179.885 177.584 0.032 0.000 1.175 23 A CA 1.730 53.697 52.037 -0.117 0.000 0.628 23 A CB -0.457 18.411 19.000 -0.219 0.000 0.814 23 A HN 0.400 nan 8.150 nan 0.000 0.444 24 Y N -0.279 119.956 120.300 -0.109 0.000 2.176 24 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 24 Y C 2.849 178.743 175.900 -0.010 0.000 1.122 24 Y CA 0.116 58.170 58.100 -0.077 0.000 1.128 24 Y CB -1.582 36.809 38.460 -0.116 0.000 1.005 24 Y HN 0.285 nan 8.280 nan 0.000 0.509 25 G N -0.108 108.800 108.800 0.179 0.000 2.562 25 G HA2 -0.270 3.690 3.960 0.000 0.000 0.223 25 G HA3 -0.270 3.690 3.960 0.000 0.000 0.223 25 G C 1.800 176.755 174.900 0.092 0.000 1.102 25 G CA 1.446 46.628 45.100 0.137 0.000 0.742 25 G HN 0.498 nan 8.290 nan 0.000 0.587 26 A N 0.364 123.231 122.820 0.080 0.000 1.862 26 A HA 0.183 4.503 4.320 0.000 0.000 0.211 26 A C 2.084 179.688 177.584 0.032 0.000 1.220 26 A CA 1.548 53.620 52.037 0.058 0.000 0.616 26 A CB -0.496 18.530 19.000 0.044 0.000 0.878 26 A HN 0.395 nan 8.150 nan 0.000 0.453 27 E N 0.269 120.502 120.200 0.054 0.000 2.147 27 E HA -0.224 4.126 4.350 0.000 0.000 0.199 27 E C 1.763 178.351 176.600 -0.019 0.000 1.005 27 E CA 1.321 57.739 56.400 0.031 0.000 0.810 27 E CB -0.245 29.519 29.700 0.106 0.000 0.736 27 E HN 0.514 nan 8.360 nan 0.000 0.460 28 A N -0.006 122.812 122.820 -0.004 0.000 2.239 28 A HA 0.025 4.345 4.320 0.000 0.000 0.209 28 A C 1.818 179.317 177.584 -0.140 0.000 1.171 28 A CA 0.461 52.471 52.037 -0.045 0.000 0.768 28 A CB -0.113 18.898 19.000 0.019 0.000 0.790 28 A HN 0.302 nan 8.150 nan 0.000 0.478 29 L N -2.305 118.791 121.223 -0.211 0.000 2.388 29 L HA 0.121 4.461 4.340 0.000 0.000 0.209 29 L C 2.273 178.758 176.870 -0.643 0.000 1.061 29 L CA 0.670 55.176 54.840 -0.557 0.000 0.834 29 L CB -0.165 41.625 42.059 -0.448 0.000 1.029 29 L HN 0.405 nan 8.230 nan 0.000 0.473 30 E N 0.645 120.729 120.200 -0.192 0.000 2.274 30 E HA -0.145 4.205 4.350 0.000 0.000 0.194 30 E C 2.187 178.739 176.600 -0.080 0.000 0.996 30 E CA 0.650 57.026 56.400 -0.041 0.000 0.840 30 E CB 0.276 29.937 29.700 -0.066 0.000 0.772 30 E HN 0.333 nan 8.360 nan 0.000 0.491 31 R N -0.219 120.208 120.500 -0.122 0.000 2.115 31 R HA -0.035 4.305 4.340 0.000 0.000 0.226 31 R C 2.359 178.572 176.300 -0.144 0.000 1.100 31 R CA 1.075 57.103 56.100 -0.119 0.000 0.980 31 R CB -0.186 30.049 30.300 -0.109 0.000 0.875 31 R HN 0.288 nan 8.270 nan 0.000 0.445 32 M N 0.011 119.507 119.600 -0.173 0.000 2.160 32 M HA -0.060 4.420 4.480 0.000 0.000 0.264 32 M C 1.407 177.680 176.300 -0.044 0.000 1.073 32 M CA 1.615 56.879 55.300 -0.060 0.000 1.142 32 M CB 0.064 32.555 32.600 -0.181 0.000 1.358 32 M HN -0.014 nan 8.290 nan 0.000 0.422 33 F N 0.861 120.811 119.950 0.000 0.000 2.171 33 F HA -0.179 4.348 4.527 0.000 0.000 0.300 33 F C 2.116 177.901 175.800 -0.026 0.000 1.090 33 F CA 1.173 59.168 58.000 -0.009 0.000 1.293 33 F CB -0.997 37.974 39.000 -0.047 0.000 1.013 33 F HN 0.158 nan 8.300 nan 0.000 0.486 34 L N -2.172 119.113 121.223 0.104 0.000 2.375 34 L HA -0.017 4.323 4.340 0.000 0.000 0.215 34 L C 2.280 179.093 176.870 -0.096 0.000 1.108 34 L CA 0.837 55.691 54.840 0.023 0.000 0.830 34 L CB -0.613 41.458 42.059 0.019 0.000 0.959 34 L HN 0.075 nan 8.230 nan 0.000 0.457 35 S N -0.731 114.814 115.700 -0.258 0.000 2.470 35 S HA 0.161 4.631 4.470 0.000 0.000 0.222 35 S C 0.241 174.301 174.600 -0.899 0.000 1.024 35 S CA 0.111 57.931 58.200 -0.633 0.000 0.931 35 S CB 0.227 62.890 63.200 -0.894 0.000 0.791 35 S HN 0.230 nan 8.310 nan 0.000 0.513 36 F N 1.568 121.563 119.950 0.075 0.000 2.810 36 F HA 0.429 4.956 4.527 0.000 0.000 0.373 36 F C -2.113 173.759 175.800 0.120 0.000 1.174 36 F CA -2.175 55.876 58.000 0.085 0.000 1.141 36 F CB 1.514 40.560 39.000 0.077 0.000 1.420 36 F HN -0.075 nan 8.300 nan 0.000 0.518 37 P HA -0.095 nan 4.420 nan 0.000 0.230 37 P C 1.395 178.808 177.300 0.189 0.000 1.158 37 P CA 1.168 64.373 63.100 0.175 0.000 0.769 37 P CB -0.089 31.674 31.700 0.105 0.000 0.807 38 T N -2.795 111.884 114.554 0.208 0.000 2.951 38 T HA -0.118 4.232 4.350 0.000 0.000 0.268 38 T C 1.823 176.673 174.700 0.250 0.000 1.073 38 T CA 1.884 64.093 62.100 0.182 0.000 1.134 38 T CB -1.743 67.224 68.868 0.165 0.000 0.884 38 T HN 0.226 nan 8.240 nan 0.000 0.479 39 T N 0.406 115.164 114.554 0.340 0.000 2.915 39 T HA -0.008 4.342 4.350 0.000 0.000 0.269 39 T C 1.849 176.887 174.700 0.563 0.000 1.071 39 T CA 0.796 63.170 62.100 0.457 0.000 1.132 39 T CB -0.500 68.593 68.868 0.374 0.000 0.878 39 T HN 0.429 nan 8.240 nan 0.000 0.479 40 K N 1.266 121.912 120.400 0.410 0.000 2.089 40 K HA -0.152 4.168 4.320 0.000 0.000 0.210 40 K C 2.647 179.368 176.600 0.202 0.000 1.048 40 K CA 1.978 58.395 56.287 0.217 0.000 0.926 40 K CB -0.771 31.771 32.500 0.070 0.000 0.714 40 K HN 0.713 nan 8.250 nan 0.000 0.448 41 T N -1.928 112.696 114.554 0.118 0.000 3.098 41 T HA -0.115 4.235 4.350 0.000 0.000 0.266 41 T C 1.423 176.010 174.700 -0.189 0.000 1.145 41 T CA 0.731 62.797 62.100 -0.056 0.000 1.092 41 T CB -0.289 68.493 68.868 -0.145 0.000 0.908 41 T HN 0.183 nan 8.240 nan 0.000 0.526 42 Y N 0.163 120.493 120.300 0.050 0.000 2.511 42 Y HA 0.392 4.942 4.550 0.000 0.000 0.279 42 Y C 0.285 175.872 175.900 -0.522 0.000 1.157 42 Y CA -0.650 57.328 58.100 -0.203 0.000 1.300 42 Y CB 0.112 38.434 38.460 -0.230 0.000 1.052 42 Y HN 0.259 nan 8.280 nan 0.000 0.529 43 F N 0.431 120.369 119.950 -0.020 0.000 2.542 43 F HA 0.340 4.867 4.527 0.000 0.000 0.323 43 F C -1.846 173.937 175.800 -0.028 0.000 1.411 43 F CA -2.884 55.004 58.000 -0.186 0.000 1.124 43 F CB 0.348 38.989 39.000 -0.597 0.000 1.331 43 F HN -0.129 nan 8.300 nan 0.000 0.560 44 P HA -0.207 nan 4.420 nan 0.000 0.202 44 P C 1.500 178.982 177.300 0.304 0.000 1.189 44 P CA 2.069 65.308 63.100 0.231 0.000 0.921 44 P CB -0.277 31.510 31.700 0.144 0.000 0.756 45 H N -1.399 117.733 119.070 0.103 0.000 2.294 45 H HA -0.228 4.328 4.556 0.000 0.000 0.282 45 H C 0.681 176.121 175.328 0.187 0.000 1.128 45 H CA 0.223 56.351 56.048 0.133 0.000 1.161 45 H CB -1.926 27.928 29.762 0.153 0.000 1.354 45 H HN -0.010 nan 8.280 nan 0.000 0.474 46 F N 2.340 122.022 119.950 -0.448 0.000 2.585 46 F HA -0.152 4.375 4.527 0.000 0.000 0.358 46 F C 1.011 176.701 175.800 -0.184 0.000 1.068 46 F CA 0.660 58.449 58.000 -0.353 0.000 1.301 46 F CB 0.121 38.916 39.000 -0.341 0.000 0.964 46 F HN 0.404 nan 8.300 nan 0.000 0.608 47 D N 4.513 124.778 120.400 -0.226 0.000 2.373 47 D HA 0.316 4.956 4.640 0.000 0.000 0.227 47 D C -0.440 175.781 176.300 -0.132 0.000 1.091 47 D CA -0.377 53.535 54.000 -0.145 0.000 0.840 47 D CB 0.674 41.388 40.800 -0.143 0.000 1.060 47 D HN 0.426 nan 8.370 nan 0.000 0.502 48 L N 1.871 123.029 121.223 -0.107 0.000 3.366 48 L HA 0.273 4.613 4.340 0.000 0.000 0.304 48 L C 0.557 177.377 176.870 -0.083 0.000 1.292 48 L CA -0.833 53.921 54.840 -0.144 0.000 1.012 48 L CB -0.203 41.580 42.059 -0.461 0.000 1.414 48 L HN 0.103 nan 8.230 nan 0.000 0.603 49 S N -1.828 113.850 115.700 -0.037 0.000 2.608 49 S HA 0.366 4.836 4.470 0.000 0.000 0.261 49 S C 0.405 175.035 174.600 0.051 0.000 1.314 49 S CA -0.160 58.051 58.200 0.019 0.000 0.992 49 S CB 0.370 63.583 63.200 0.022 0.000 0.935 49 S HN 0.485 nan 8.310 nan 0.000 0.564 50 H N 0.299 119.373 119.070 0.008 0.000 3.025 50 H HA 0.288 4.844 4.556 0.000 0.000 0.365 50 H C 1.653 176.989 175.328 0.013 0.000 1.204 50 H CA 1.988 58.046 56.048 0.017 0.000 1.406 50 H CB -0.330 29.438 29.762 0.010 0.000 1.355 50 H HN 1.184 nan 8.280 nan 0.000 0.610 51 G N 2.645 111.407 108.800 -0.064 0.000 2.359 51 G HA2 -0.298 3.663 3.960 0.000 0.000 0.278 51 G HA3 -0.298 3.663 3.960 0.000 0.000 0.278 51 G C 0.340 175.246 174.900 0.010 0.000 0.872 51 G CA 0.938 46.048 45.100 0.017 0.000 1.185 51 G HN 0.643 nan 8.290 nan 0.000 0.474 52 S N -0.430 115.258 115.700 -0.020 0.000 2.661 52 S HA 0.764 5.234 4.470 0.000 0.000 0.265 52 S C 1.488 176.068 174.600 -0.032 0.000 1.225 52 S CA 0.558 58.741 58.200 -0.029 0.000 0.986 52 S CB 1.502 64.677 63.200 -0.042 0.000 1.008 52 S HN 1.424 nan 8.310 nan 0.000 0.565 53 A N 0.459 123.242 122.820 -0.062 0.000 2.070 53 A HA 0.193 4.513 4.320 0.000 0.000 0.202 53 A C 1.758 179.291 177.584 -0.085 0.000 1.277 53 A CA 0.458 52.460 52.037 -0.058 0.000 0.872 53 A CB -0.373 18.593 19.000 -0.057 0.000 0.933 53 A HN 0.880 nan 8.150 nan 0.000 0.475 54 Q N -0.330 119.357 119.800 -0.189 0.000 2.403 54 Q HA 0.189 4.529 4.340 0.000 0.000 0.203 54 Q C 1.096 177.017 176.000 -0.132 0.000 0.932 54 Q CA 0.888 56.514 55.803 -0.295 0.000 0.945 54 Q CB -0.067 28.259 28.738 -0.686 0.000 1.045 54 Q HN 0.247 nan 8.270 nan 0.000 0.511 55 V N 1.536 121.449 119.914 -0.003 0.000 2.273 55 V HA -0.173 3.947 4.120 0.000 0.000 0.242 55 V C 2.202 178.395 176.094 0.165 0.000 1.035 55 V CA 1.658 64.076 62.300 0.196 0.000 1.013 55 V CB -0.387 31.530 31.823 0.157 0.000 0.652 55 V HN 0.300 nan 8.190 nan 0.000 0.452 56 K N 0.143 120.587 120.400 0.074 0.000 2.152 56 K HA -0.163 4.157 4.320 0.000 0.000 0.206 56 K C 2.126 178.768 176.600 0.070 0.000 1.048 56 K CA 1.408 57.729 56.287 0.056 0.000 0.933 56 K CB -0.644 31.867 32.500 0.019 0.000 0.721 56 K HN 0.572 nan 8.250 nan 0.000 0.447 57 G N 0.224 109.068 108.800 0.074 0.000 2.511 57 G HA2 -0.320 3.640 3.960 0.000 0.000 0.216 57 G HA3 -0.320 3.640 3.960 0.000 0.000 0.216 57 G C 1.279 176.276 174.900 0.162 0.000 1.218 57 G CA 1.348 46.504 45.100 0.092 0.000 0.788 57 G HN 0.391 nan 8.290 nan 0.000 0.560 58 H N 0.524 119.703 119.070 0.183 0.000 2.421 58 H HA 0.023 4.580 4.556 0.000 0.000 0.298 58 H C 2.700 178.120 175.328 0.154 0.000 1.087 58 H CA 1.652 57.844 56.048 0.240 0.000 1.330 58 H CB -0.325 29.669 29.762 0.386 0.000 1.388 58 H HN 0.317 nan 8.280 nan 0.000 0.526 59 G N -0.168 108.767 108.800 0.225 0.000 2.418 59 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 59 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 59 G C 1.641 176.589 174.900 0.080 0.000 1.158 59 G CA 0.940 46.123 45.100 0.138 0.000 0.771 59 G HN 0.404 nan 8.290 nan 0.000 0.545 60 E N 0.542 120.776 120.200 0.056 0.000 2.051 60 E HA -0.088 4.262 4.350 0.000 0.000 0.192 60 E C 2.677 179.292 176.600 0.025 0.000 0.991 60 E CA 1.225 57.643 56.400 0.030 0.000 0.799 60 E CB 0.058 29.769 29.700 0.018 0.000 0.748 60 E HN 0.302 nan 8.360 nan 0.000 0.449 61 K N 0.226 120.621 120.400 -0.008 0.000 2.032 61 K HA -0.133 4.187 4.320 0.000 0.000 0.209 61 K C 2.220 178.802 176.600 -0.031 0.000 1.048 61 K CA 1.313 57.572 56.287 -0.047 0.000 0.927 61 K CB -0.808 31.605 32.500 -0.145 0.000 0.712 61 K HN 0.110 nan 8.250 nan 0.000 0.441 62 V N 2.131 122.030 119.914 -0.026 0.000 2.295 62 V HA -0.262 3.858 4.120 0.000 0.000 0.246 62 V C 2.693 178.846 176.094 0.099 0.000 1.049 62 V CA 1.989 64.321 62.300 0.053 0.000 1.024 62 V CB -0.996 30.894 31.823 0.112 0.000 0.648 62 V HN 0.366 nan 8.190 nan 0.000 0.447 63 A N 0.309 123.203 122.820 0.124 0.000 1.841 63 A HA -0.190 4.130 4.320 0.000 0.000 0.216 63 A C 2.527 180.212 177.584 0.168 0.000 1.199 63 A CA 2.676 54.833 52.037 0.199 0.000 0.621 63 A CB -1.298 17.798 19.000 0.160 0.000 0.835 63 A HN 0.667 nan 8.150 nan 0.000 0.445 64 A N -0.337 122.543 122.820 0.101 0.000 1.935 64 A HA -0.181 4.139 4.320 0.000 0.000 0.224 64 A C 2.541 180.149 177.584 0.040 0.000 1.324 64 A CA 3.569 55.646 52.037 0.067 0.000 0.686 64 A CB -1.375 17.648 19.000 0.038 0.000 0.837 64 A HN 1.438 nan 8.150 nan 0.000 0.481 65 A N -1.230 121.610 122.820 0.033 0.000 1.873 65 A HA 0.069 4.389 4.320 0.000 0.000 0.215 65 A C 2.183 179.751 177.584 -0.026 0.000 1.186 65 A CA 1.509 53.546 52.037 -0.000 0.000 0.616 65 A CB -0.532 18.480 19.000 0.019 0.000 0.823 65 A HN 0.507 nan 8.150 nan 0.000 0.442 66 L N -0.788 120.443 121.223 0.013 0.000 2.217 66 L HA -0.108 4.232 4.340 0.000 0.000 0.211 66 L C 2.692 179.427 176.870 -0.226 0.000 1.107 66 L CA 1.348 56.158 54.840 -0.050 0.000 0.783 66 L CB -0.481 41.589 42.059 0.018 0.000 0.919 66 L HN 0.344 nan 8.230 nan 0.000 0.442 67 T N -0.576 113.950 114.554 -0.047 0.000 2.643 67 T HA -0.238 4.113 4.350 0.000 0.000 0.264 67 T C 1.883 176.491 174.700 -0.154 0.000 1.045 67 T CA 1.487 63.569 62.100 -0.030 0.000 1.155 67 T CB -0.028 68.933 68.868 0.155 0.000 0.863 67 T HN 0.119 nan 8.240 nan 0.000 0.420 68 K N 1.070 121.359 120.400 -0.184 0.000 2.030 68 K HA -0.232 4.089 4.320 0.000 0.000 0.222 68 K C 2.343 178.605 176.600 -0.563 0.000 1.056 68 K CA 1.819 57.828 56.287 -0.464 0.000 0.957 68 K CB -0.799 31.509 32.500 -0.321 0.000 0.727 68 K HN 0.276 nan 8.250 nan 0.000 0.452 69 A N 0.050 122.709 122.820 -0.268 0.000 1.894 69 A HA -0.291 4.029 4.320 0.000 0.000 0.220 69 A C 2.343 179.883 177.584 -0.073 0.000 1.237 69 A CA 2.688 54.673 52.037 -0.086 0.000 0.660 69 A CB -1.316 17.756 19.000 0.119 0.000 0.835 69 A HN 0.207 nan 8.150 nan 0.000 0.461 70 V N -0.307 119.455 119.914 -0.254 0.000 2.287 70 V HA -0.216 3.904 4.120 0.000 0.000 0.248 70 V C 2.828 178.869 176.094 -0.090 0.000 1.053 70 V CA 2.239 64.336 62.300 -0.338 0.000 1.027 70 V CB -1.574 29.896 31.823 -0.588 0.000 0.646 70 V HN 0.700 nan 8.190 nan 0.000 0.447 71 G N -0.925 107.888 108.800 0.022 0.000 2.448 71 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 71 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 71 G C 0.848 175.946 174.900 0.332 0.000 1.127 71 G CA 0.574 45.811 45.100 0.229 0.000 0.766 71 G HN 0.730 nan 8.290 nan 0.000 0.552 72 H N -0.451 118.610 119.070 -0.016 0.000 2.421 72 H HA 0.351 4.907 4.556 0.000 0.000 0.241 72 H C 0.452 175.787 175.328 0.012 0.000 1.428 72 H CA -0.730 55.318 56.048 -0.000 0.000 1.136 72 H CB 0.821 30.585 29.762 0.005 0.000 1.612 72 H HN 0.073 nan 8.280 nan 0.000 0.537 73 L N 0.620 121.911 121.223 0.114 0.000 2.591 73 L HA 0.039 4.379 4.340 0.000 0.000 0.228 73 L C 0.881 177.789 176.870 0.063 0.000 1.133 73 L CA 0.959 55.850 54.840 0.085 0.000 0.880 73 L CB 0.319 42.405 42.059 0.044 0.000 1.033 73 L HN 0.337 nan 8.230 nan 0.000 0.450 74 D N -1.235 119.195 120.400 0.050 0.000 2.398 74 D HA 0.087 4.727 4.640 0.000 0.000 0.210 74 D C -0.122 176.195 176.300 0.028 0.000 1.094 74 D CA 0.325 54.343 54.000 0.031 0.000 0.839 74 D CB 0.461 41.271 40.800 0.016 0.000 0.963 74 D HN 0.124 nan 8.370 nan 0.000 0.506 75 D N -0.100 120.326 120.400 0.043 0.000 3.118 75 D HA 0.100 4.740 4.640 0.000 0.000 0.259 75 D C 0.790 177.120 176.300 0.051 0.000 1.292 75 D CA -0.113 53.908 54.000 0.035 0.000 0.784 75 D CB -0.101 40.715 40.800 0.028 0.000 1.413 75 D HN -0.123 nan 8.370 nan 0.000 0.583 76 L N 0.851 122.096 121.223 0.036 0.000 2.291 76 L HA 0.160 4.500 4.340 0.000 0.000 0.214 76 L C -0.766 176.099 176.870 -0.009 0.000 1.120 76 L CA 0.567 55.418 54.840 0.018 0.000 0.799 76 L CB -1.001 41.055 42.059 -0.005 0.000 0.925 76 L HN 0.258 nan 8.230 nan 0.000 0.446 77 P HA -0.129 nan 4.420 nan 0.000 0.210 77 P C 1.731 179.029 177.300 -0.004 0.000 1.191 77 P CA 1.799 64.887 63.100 -0.019 0.000 0.917 77 P CB -0.234 31.455 31.700 -0.018 0.000 0.778 78 G N -0.943 107.862 108.800 0.008 0.000 2.432 78 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 78 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 78 G C 1.494 176.415 174.900 0.036 0.000 1.135 78 G CA 1.758 46.868 45.100 0.016 0.000 0.767 78 G HN 0.442 nan 8.290 nan 0.000 0.550 79 T N -2.238 112.351 114.554 0.060 0.000 3.067 79 T HA 0.284 4.634 4.350 0.000 0.000 0.257 79 T C 1.748 176.478 174.700 0.050 0.000 1.105 79 T CA 0.189 62.350 62.100 0.103 0.000 1.104 79 T CB 0.061 69.060 68.868 0.219 0.000 0.925 79 T HN 0.151 nan 8.240 nan 0.000 0.498 80 L N 1.975 123.210 121.223 0.019 0.000 2.959 80 L HA 0.330 4.670 4.340 0.000 0.000 0.259 80 L C 1.053 177.924 176.870 0.001 0.000 1.185 80 L CA -0.309 54.530 54.840 -0.002 0.000 0.998 80 L CB 0.178 42.218 42.059 -0.031 0.000 1.337 80 L HN 0.341 nan 8.230 nan 0.000 0.555 81 S N -0.821 114.882 115.700 0.005 0.000 3.100 81 S HA -0.158 4.312 4.470 0.000 0.000 0.261 81 S C 0.866 175.479 174.600 0.022 0.000 1.474 81 S CA 0.365 58.568 58.200 0.004 0.000 1.069 81 S CB 0.079 63.279 63.200 -0.001 0.000 0.856 81 S HN 0.384 nan 8.310 nan 0.000 0.503 82 D N -0.771 119.640 120.400 0.019 0.000 2.877 82 D HA -0.182 4.458 4.640 0.000 0.000 0.171 82 D C 0.887 177.229 176.300 0.070 0.000 1.685 82 D CA 2.055 56.076 54.000 0.034 0.000 1.617 82 D CB -1.065 39.756 40.800 0.034 0.000 1.252 82 D HN 0.447 nan 8.370 nan 0.000 0.456 83 L N -0.985 120.294 121.223 0.094 0.000 2.425 83 L HA 0.136 4.476 4.340 0.000 0.000 0.215 83 L C 2.241 179.253 176.870 0.236 0.000 1.065 83 L CA 0.537 55.494 54.840 0.195 0.000 0.842 83 L CB -0.106 42.066 42.059 0.189 0.000 1.033 83 L HN -0.033 nan 8.230 nan 0.000 0.474 84 S N 0.161 115.925 115.700 0.106 0.000 2.368 84 S HA -0.281 4.189 4.470 0.000 0.000 0.226 84 S C 1.583 176.246 174.600 0.106 0.000 1.044 84 S CA 1.825 60.066 58.200 0.068 0.000 1.062 84 S CB -0.344 62.858 63.200 0.004 0.000 0.931 84 S HN 0.434 nan 8.310 nan 0.000 0.440 85 D N 0.506 120.947 120.400 0.069 0.000 2.126 85 D HA -0.157 4.483 4.640 0.000 0.000 0.190 85 D C 1.969 178.352 176.300 0.137 0.000 1.001 85 D CA 1.375 55.408 54.000 0.055 0.000 0.841 85 D CB -0.145 40.654 40.800 -0.001 0.000 0.949 85 D HN 0.222 nan 8.370 nan 0.000 0.446 86 L N 0.402 121.706 121.223 0.135 0.000 2.044 86 L HA -0.117 4.224 4.340 0.000 0.000 0.205 86 L C 2.029 178.917 176.870 0.031 0.000 1.075 86 L CA 1.931 56.813 54.840 0.070 0.000 0.747 86 L CB -0.812 41.260 42.059 0.021 0.000 0.903 86 L HN 0.042 nan 8.230 nan 0.000 0.435 87 H N -0.882 118.257 119.070 0.114 0.000 2.448 87 H HA 0.294 4.850 4.556 0.000 0.000 0.292 87 H C 1.742 177.146 175.328 0.127 0.000 1.035 87 H CA 1.081 57.216 56.048 0.144 0.000 1.349 87 H CB -0.076 29.862 29.762 0.293 0.000 1.425 87 H HN 0.435 nan 8.280 nan 0.000 0.539 88 A N -1.359 121.592 122.820 0.219 0.000 2.430 88 A HA 0.174 4.494 4.320 0.000 0.000 0.243 88 A C 1.070 178.752 177.584 0.162 0.000 1.254 88 A CA 0.373 52.498 52.037 0.146 0.000 0.914 88 A CB -0.067 18.983 19.000 0.084 0.000 0.998 88 A HN 0.506 nan 8.150 nan 0.000 0.515 89 H N -1.667 117.431 119.070 0.048 0.000 1.775 89 H HA 0.297 4.853 4.556 0.000 0.000 0.164 89 H C 1.715 177.054 175.328 0.019 0.000 0.968 89 H CA 0.727 56.792 56.048 0.028 0.000 1.007 89 H CB 0.224 30.000 29.762 0.023 0.000 0.967 89 H HN 0.145 nan 8.280 nan 0.000 0.327 90 K N 0.609 121.068 120.400 0.098 0.000 1.992 90 K HA 0.031 4.351 4.320 0.000 0.000 0.210 90 K C 2.042 178.631 176.600 -0.018 0.000 1.036 90 K CA 1.368 57.663 56.287 0.013 0.000 0.946 90 K CB -0.164 32.364 32.500 0.046 0.000 0.742 90 K HN 0.137 nan 8.250 nan 0.000 0.442 91 L N 0.646 121.865 121.223 -0.006 0.000 1.990 91 L HA -0.154 4.186 4.340 0.000 0.000 0.213 91 L C 0.284 177.191 176.870 0.062 0.000 1.072 91 L CA 1.093 55.937 54.840 0.006 0.000 0.755 91 L CB -0.669 41.364 42.059 -0.043 0.000 0.889 91 L HN 0.328 nan 8.230 nan 0.000 0.432 92 R N -0.979 119.565 120.500 0.073 0.000 3.125 92 R HA -0.098 4.242 4.340 0.000 0.000 0.258 92 R C -1.022 175.378 176.300 0.167 0.000 0.968 92 R CA -0.213 55.942 56.100 0.092 0.000 0.656 92 R CB -2.324 28.003 30.300 0.046 0.000 1.251 92 R HN 0.091 nan 8.270 nan 0.000 0.428 93 V N 1.440 121.452 119.914 0.163 0.000 2.461 93 V HA 0.076 4.196 4.120 0.000 0.000 0.275 93 V C 0.898 177.090 176.094 0.162 0.000 1.047 93 V CA -0.415 61.947 62.300 0.104 0.000 0.955 93 V CB 1.429 33.159 31.823 -0.156 0.000 0.988 93 V HN 0.271 nan 8.190 nan 0.000 0.471 94 D N 7.976 128.487 120.400 0.185 0.000 2.417 94 D HA 0.075 4.715 4.640 0.000 0.000 0.250 94 D C -2.012 174.379 176.300 0.151 0.000 1.166 94 D CA -1.781 52.313 54.000 0.156 0.000 0.881 94 D CB 1.726 42.631 40.800 0.175 0.000 1.164 94 D HN 0.298 nan 8.370 nan 0.000 0.467 95 P HA 0.037 nan 4.420 nan 0.000 0.237 95 P C 0.768 178.133 177.300 0.108 0.000 1.723 95 P CA -0.058 63.127 63.100 0.141 0.000 0.882 95 P CB -0.067 31.627 31.700 -0.011 0.000 1.810 96 V N -1.270 118.700 119.914 0.094 0.000 2.795 96 V HA -0.041 4.079 4.120 0.000 0.000 0.243 96 V C 1.914 178.015 176.094 0.011 0.000 1.069 96 V CA 1.059 63.378 62.300 0.032 0.000 1.089 96 V CB -1.467 30.361 31.823 0.009 0.000 0.756 96 V HN 0.128 nan 8.190 nan 0.000 0.471 97 N N 0.785 119.499 118.700 0.023 0.000 2.223 97 N HA -0.081 4.659 4.740 0.000 0.000 0.185 97 N C 1.608 177.027 175.510 -0.152 0.000 1.016 97 N CA 1.489 54.480 53.050 -0.099 0.000 0.863 97 N CB -0.379 37.987 38.487 -0.201 0.000 0.983 97 N HN 0.456 nan 8.380 nan 0.000 0.429 98 F N 1.250 121.138 119.950 -0.103 0.000 2.134 98 F HA -0.090 4.437 4.527 0.000 0.000 0.299 98 F C 2.041 177.791 175.800 -0.084 0.000 1.097 98 F CA 1.023 58.966 58.000 -0.096 0.000 1.264 98 F CB -0.089 38.845 39.000 -0.110 0.000 1.001 98 F HN -0.060 nan 8.300 nan 0.000 0.479 99 K N 0.320 120.773 120.400 0.088 0.000 2.211 99 K HA -0.097 4.224 4.320 0.000 0.000 0.203 99 K C 1.863 178.429 176.600 -0.057 0.000 1.050 99 K CA 1.048 57.345 56.287 0.016 0.000 0.945 99 K CB -0.334 32.159 32.500 -0.012 0.000 0.732 99 K HN 0.296 nan 8.250 nan 0.000 0.451 100 L N 0.328 121.441 121.223 -0.183 0.000 2.093 100 L HA -0.138 4.202 4.340 0.000 0.000 0.208 100 L C 2.251 179.058 176.870 -0.105 0.000 1.085 100 L CA 0.486 55.085 54.840 -0.402 0.000 0.755 100 L CB -0.294 41.371 42.059 -0.656 0.000 0.904 100 L HN 0.141 nan 8.230 nan 0.000 0.435 101 L N -0.885 120.293 121.223 -0.075 0.000 2.131 101 L HA -0.069 4.271 4.340 0.000 0.000 0.206 101 L C 2.583 179.474 176.870 0.036 0.000 1.087 101 L CA 1.496 56.316 54.840 -0.033 0.000 0.767 101 L CB -0.404 41.583 42.059 -0.120 0.000 0.917 101 L HN 0.050 nan 8.230 nan 0.000 0.441 102 S N -1.145 114.591 115.700 0.060 0.000 2.374 102 S HA -0.295 4.175 4.470 0.000 0.000 0.227 102 S C 1.966 176.659 174.600 0.155 0.000 1.037 102 S CA 1.708 59.974 58.200 0.109 0.000 1.024 102 S CB -0.586 62.679 63.200 0.107 0.000 0.861 102 S HN 0.747 nan 8.310 nan 0.000 0.456 103 H N 1.076 120.186 119.070 0.065 0.000 2.470 103 H HA 0.185 4.741 4.556 0.000 0.000 0.289 103 H C 1.919 177.314 175.328 0.112 0.000 1.033 103 H CA 1.437 57.545 56.048 0.101 0.000 1.331 103 H CB -0.169 29.649 29.762 0.093 0.000 1.414 103 H HN 0.229 nan 8.280 nan 0.000 0.545 104 S N 0.098 115.799 115.700 0.002 0.000 2.387 104 S HA -0.046 4.424 4.470 0.000 0.000 0.226 104 S C 2.203 176.758 174.600 -0.075 0.000 1.026 104 S CA 0.830 58.992 58.200 -0.063 0.000 0.972 104 S CB -0.227 62.994 63.200 0.035 0.000 0.814 104 S HN 0.374 nan 8.310 nan 0.000 0.477 105 L N 1.185 122.411 121.223 0.005 0.000 2.083 105 L HA -0.072 4.269 4.340 0.000 0.000 0.209 105 L C 2.132 179.011 176.870 0.014 0.000 1.083 105 L CA 1.072 55.946 54.840 0.056 0.000 0.752 105 L CB -0.417 41.742 42.059 0.167 0.000 0.899 105 L HN 0.321 nan 8.230 nan 0.000 0.433 106 L N -1.520 119.712 121.223 0.015 0.000 2.046 106 L HA -0.230 4.111 4.340 0.000 0.000 0.208 106 L C 2.486 179.199 176.870 -0.261 0.000 1.077 106 L CA 0.895 55.732 54.840 -0.005 0.000 0.747 106 L CB -0.670 41.460 42.059 0.118 0.000 0.896 106 L HN 0.051 nan 8.230 nan 0.000 0.432 107 V N -0.173 119.550 119.914 -0.319 0.000 2.287 107 V HA -0.306 3.814 4.120 0.000 0.000 0.248 107 V C 2.613 178.486 176.094 -0.367 0.000 1.053 107 V CA 2.505 64.584 62.300 -0.368 0.000 1.027 107 V CB -0.788 30.809 31.823 -0.377 0.000 0.646 107 V HN 0.534 nan 8.190 nan 0.000 0.447 108 T N 0.522 114.905 114.554 -0.285 0.000 2.720 108 T HA -0.180 4.170 4.350 0.000 0.000 0.268 108 T C 1.820 176.294 174.700 -0.376 0.000 1.037 108 T CA 1.763 63.702 62.100 -0.268 0.000 1.144 108 T CB -0.332 68.457 68.868 -0.131 0.000 0.864 108 T HN 0.330 nan 8.240 nan 0.000 0.444 109 L N 0.743 121.733 121.223 -0.388 0.000 2.131 109 L HA 0.153 4.494 4.340 0.000 0.000 0.206 109 L C 3.058 179.525 176.870 -0.671 0.000 1.087 109 L CA 0.832 55.421 54.840 -0.420 0.000 0.767 109 L CB -0.762 41.211 42.059 -0.144 0.000 0.917 109 L HN 0.202 nan 8.230 nan 0.000 0.441 110 A N -0.424 121.699 122.820 -1.161 0.000 1.903 110 A HA -0.307 4.013 4.320 0.000 0.000 0.219 110 A C 2.453 179.700 177.584 -0.561 0.000 1.191 110 A CA 2.266 53.616 52.037 -1.146 0.000 0.638 110 A CB -1.427 16.943 19.000 -1.050 0.000 0.823 110 A HN 0.535 nan 8.150 nan 0.000 0.451 111 C N -1.739 117.251 119.300 -0.517 0.000 2.413 111 C HA -0.118 4.342 4.460 0.000 0.000 0.276 111 C C 2.640 177.345 174.990 -0.474 0.000 1.248 111 C CA 1.207 59.927 59.018 -0.497 0.000 1.742 111 C CB -1.418 25.934 27.740 -0.646 0.000 2.017 111 C HN 0.680 nan 8.230 nan 0.000 0.481 112 H N -1.135 117.724 119.070 -0.351 0.000 2.451 112 H HA 0.244 4.800 4.556 0.000 0.000 0.294 112 H C 0.793 176.011 175.328 -0.183 0.000 1.028 112 H CA 0.859 56.729 56.048 -0.296 0.000 1.349 112 H CB -0.008 29.424 29.762 -0.550 0.000 1.444 112 H HN 0.371 nan 8.280 nan 0.000 0.538 113 L N 2.155 123.332 121.223 -0.076 0.000 2.825 113 L HA 0.214 4.554 4.340 0.000 0.000 0.236 113 L C -1.762 175.121 176.870 0.023 0.000 1.301 113 L CA -1.343 53.496 54.840 -0.001 0.000 0.977 113 L CB 1.495 43.577 42.059 0.039 0.000 1.300 113 L HN -0.056 nan 8.230 nan 0.000 0.486 114 P HA -0.141 nan 4.420 nan 0.000 0.216 114 P C 0.806 178.157 177.300 0.084 0.000 1.153 114 P CA 1.387 64.496 63.100 0.014 0.000 0.858 114 P CB 0.282 31.976 31.700 -0.010 0.000 0.789 115 N N -0.825 117.915 118.700 0.067 0.000 2.047 115 N HA -0.130 4.610 4.740 0.000 0.000 0.193 115 N C 1.421 176.985 175.510 0.090 0.000 1.055 115 N CA 1.326 54.416 53.050 0.068 0.000 0.847 115 N CB -1.085 37.429 38.487 0.044 0.000 1.038 115 N HN 0.038 nan 8.380 nan 0.000 0.427 116 D N 0.150 120.602 120.400 0.087 0.000 2.263 116 D HA -0.223 4.417 4.640 0.000 0.000 0.193 116 D C 0.320 176.691 176.300 0.119 0.000 1.013 116 D CA 0.899 54.954 54.000 0.091 0.000 0.892 116 D CB -0.466 40.391 40.800 0.095 0.000 0.909 116 D HN 0.206 nan 8.370 nan 0.000 0.449 117 F N 2.438 122.389 119.950 0.002 0.000 2.677 117 F HA 0.014 4.541 4.527 0.000 0.000 0.358 117 F C 0.718 176.534 175.800 0.027 0.000 1.266 117 F CA -0.193 57.807 58.000 0.000 0.000 1.262 117 F CB -0.572 38.405 39.000 -0.038 0.000 1.684 117 F HN -0.260 nan 8.300 nan 0.000 0.671 118 T N 1.545 116.033 114.554 -0.109 0.000 2.904 118 T HA 0.225 4.575 4.350 0.000 0.000 0.290 118 T C -1.633 172.980 174.700 -0.145 0.000 1.018 118 T CA -1.772 60.282 62.100 -0.076 0.000 1.075 118 T CB 1.311 70.156 68.868 -0.037 0.000 0.986 118 T HN 0.118 nan 8.240 nan 0.000 0.523 119 P HA 0.005 nan 4.420 nan 0.000 0.221 119 P C 1.326 178.594 177.300 -0.053 0.000 1.145 119 P CA 0.878 63.962 63.100 -0.028 0.000 0.795 119 P CB -0.169 31.529 31.700 -0.002 0.000 0.775 120 A N -0.925 121.862 122.820 -0.055 0.000 1.975 120 A HA -0.050 4.270 4.320 0.000 0.000 0.215 120 A C 2.187 179.738 177.584 -0.055 0.000 1.170 120 A CA 1.042 53.052 52.037 -0.044 0.000 0.656 120 A CB -1.339 17.645 19.000 -0.028 0.000 0.821 120 A HN 0.019 nan 8.150 nan 0.000 0.449 121 V N -0.612 119.240 119.914 -0.105 0.000 2.358 121 V HA -0.273 3.847 4.120 0.000 0.000 0.246 121 V C 2.313 178.291 176.094 -0.193 0.000 1.047 121 V CA 2.203 64.422 62.300 -0.136 0.000 1.035 121 V CB -1.106 30.621 31.823 -0.159 0.000 0.658 121 V HN 0.810 nan 8.190 nan 0.000 0.452 122 H N 0.423 119.197 119.070 -0.494 0.000 2.265 122 H HA -0.252 4.304 4.556 0.000 0.000 0.295 122 H C 2.314 177.569 175.328 -0.121 0.000 1.084 122 H CA 1.677 57.482 56.048 -0.404 0.000 1.261 122 H CB -0.038 29.506 29.762 -0.364 0.000 1.360 122 H HN 0.404 nan 8.280 nan 0.000 0.487 123 A N -0.016 122.820 122.820 0.028 0.000 1.997 123 A HA -0.252 4.068 4.320 0.000 0.000 0.221 123 A C 2.480 180.090 177.584 0.043 0.000 1.172 123 A CA 2.181 54.217 52.037 -0.002 0.000 0.645 123 A CB -0.678 18.303 19.000 -0.031 0.000 0.813 123 A HN 0.559 nan 8.150 nan 0.000 0.454 124 S N 0.076 115.804 115.700 0.047 0.000 2.317 124 S HA -0.009 4.461 4.470 0.000 0.000 0.212 124 S C 1.855 176.545 174.600 0.151 0.000 1.030 124 S CA 1.203 59.449 58.200 0.076 0.000 0.970 124 S CB -0.786 62.441 63.200 0.045 0.000 0.928 124 S HN 0.483 nan 8.310 nan 0.000 0.451 125 L N 1.830 123.148 121.223 0.158 0.000 1.978 125 L HA -0.255 4.085 4.340 0.000 0.000 0.218 125 L C 2.555 179.597 176.870 0.288 0.000 1.075 125 L CA 2.060 57.056 54.840 0.260 0.000 0.767 125 L CB -0.999 41.218 42.059 0.263 0.000 0.890 125 L HN 0.338 nan 8.230 nan 0.000 0.434 126 D N 0.453 121.014 120.400 0.267 0.000 2.160 126 D HA -0.316 4.325 4.640 0.000 0.000 0.189 126 D C 2.153 178.540 176.300 0.145 0.000 1.003 126 D CA 2.004 56.144 54.000 0.232 0.000 0.846 126 D CB -0.082 40.865 40.800 0.245 0.000 0.949 126 D HN 0.157 nan 8.370 nan 0.000 0.446 127 K N -1.359 119.115 120.400 0.124 0.000 2.442 127 K HA -0.118 4.202 4.320 0.000 0.000 0.198 127 K C 1.787 178.442 176.600 0.092 0.000 1.042 127 K CA 0.513 56.846 56.287 0.076 0.000 0.958 127 K CB -0.272 32.263 32.500 0.059 0.000 0.766 127 K HN 0.300 nan 8.250 nan 0.000 0.474 128 F N 0.882 120.840 119.950 0.013 0.000 2.219 128 F HA 0.041 4.568 4.527 0.000 0.000 0.294 128 F C 1.376 177.163 175.800 -0.021 0.000 1.086 128 F CA 0.768 58.758 58.000 -0.016 0.000 1.330 128 F CB -0.003 38.977 39.000 -0.033 0.000 1.047 128 F HN -0.102 nan 8.300 nan 0.000 0.495 129 L N 0.220 121.327 121.223 -0.193 0.000 2.141 129 L HA -0.086 4.254 4.340 0.000 0.000 0.209 129 L C 2.819 179.562 176.870 -0.211 0.000 1.094 129 L CA 0.932 55.618 54.840 -0.256 0.000 0.763 129 L CB -1.266 40.807 42.059 0.024 0.000 0.908 129 L HN 0.247 nan 8.230 nan 0.000 0.437 130 A N 0.656 123.403 122.820 -0.123 0.000 1.883 130 A HA -0.288 4.032 4.320 0.000 0.000 0.217 130 A C 2.115 179.593 177.584 -0.175 0.000 1.186 130 A CA 2.449 54.421 52.037 -0.108 0.000 0.624 130 A CB -0.723 18.244 19.000 -0.054 0.000 0.822 130 A HN 0.449 nan 8.150 nan 0.000 0.444 131 N N -0.218 118.353 118.700 -0.214 0.000 2.171 131 N HA -0.104 4.636 4.740 0.000 0.000 0.184 131 N C 1.500 176.843 175.510 -0.279 0.000 1.021 131 N CA 1.512 54.434 53.050 -0.212 0.000 0.854 131 N CB -0.368 38.029 38.487 -0.150 0.000 0.994 131 N HN 0.158 nan 8.380 nan 0.000 0.426 132 V N 0.129 119.787 119.914 -0.427 0.000 2.324 132 V HA -0.252 3.868 4.120 0.000 0.000 0.250 132 V C 2.183 178.092 176.094 -0.309 0.000 1.060 132 V CA 1.969 64.040 62.300 -0.382 0.000 1.042 132 V CB -0.880 30.653 31.823 -0.483 0.000 0.650 132 V HN 0.319 nan 8.190 nan 0.000 0.450 133 S N -0.217 115.294 115.700 -0.314 0.000 2.399 133 S HA -0.183 4.287 4.470 0.000 0.000 0.231 133 S C 2.003 176.306 174.600 -0.494 0.000 1.022 133 S CA 1.840 59.751 58.200 -0.481 0.000 0.983 133 S CB -0.412 62.603 63.200 -0.309 0.000 0.803 133 S HN 0.738 nan 8.310 nan 0.000 0.480 134 T N 1.733 116.102 114.554 -0.308 0.000 2.985 134 T HA 0.042 4.392 4.350 0.000 0.000 0.266 134 T C 1.918 176.489 174.700 -0.215 0.000 1.076 134 T CA 0.676 62.631 62.100 -0.242 0.000 1.135 134 T CB -0.240 68.529 68.868 -0.164 0.000 0.890 134 T HN 0.209 nan 8.240 nan 0.000 0.480 135 V N 1.709 121.499 119.914 -0.206 0.000 2.307 135 V HA -0.043 4.077 4.120 0.000 0.000 0.245 135 V C 2.431 178.421 176.094 -0.174 0.000 1.045 135 V CA 1.367 63.572 62.300 -0.157 0.000 1.024 135 V CB -0.609 31.137 31.823 -0.129 0.000 0.651 135 V HN 0.442 nan 8.190 nan 0.000 0.449 136 L N -0.171 120.895 121.223 -0.261 0.000 2.291 136 L HA -0.082 4.258 4.340 0.000 0.000 0.214 136 L C 2.258 178.972 176.870 -0.260 0.000 1.120 136 L CA 1.494 56.193 54.840 -0.236 0.000 0.799 136 L CB -0.683 41.226 42.059 -0.250 0.000 0.925 136 L HN 0.405 nan 8.230 nan 0.000 0.446 137 T N -2.436 111.876 114.554 -0.404 0.000 3.015 137 T HA -0.028 4.322 4.350 0.000 0.000 0.250 137 T C 1.971 176.582 174.700 -0.149 0.000 1.057 137 T CA 0.834 62.749 62.100 -0.309 0.000 1.066 137 T CB 0.514 69.113 68.868 -0.449 0.000 0.959 137 T HN 0.234 nan 8.240 nan 0.000 0.488 138 S N 1.180 116.797 115.700 -0.139 0.000 2.317 138 S HA 0.072 4.542 4.470 0.000 0.000 0.212 138 S C 1.045 175.620 174.600 -0.042 0.000 1.030 138 S CA 0.554 58.703 58.200 -0.085 0.000 0.970 138 S CB -0.175 62.971 63.200 -0.090 0.000 0.928 138 S HN 0.340 nan 8.310 nan 0.000 0.451 139 K N 0.000 120.378 120.400 -0.036 0.000 2.780 139 K HA 0.000 4.320 4.320 0.000 0.000 0.191 139 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 139 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 139 K HN 0.000 nan 8.250 nan 0.000 0.543