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 2hgj_1_L DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRITW DATA SEQUENCE EQVLEIAKQK MPDLNTTDLE AAARMIAGSA RSMGVEVV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.610 176.600 0.016 0.000 0.988 2 K CA 0.000 56.294 56.287 0.012 0.000 0.838 2 K CB 0.000 32.505 32.500 0.009 0.000 1.064 3 K N 1.607 122.020 120.400 0.022 0.000 2.265 3 K HA 0.017 4.337 4.320 -0.000 0.000 0.320 3 K C -0.527 176.098 176.600 0.041 0.000 1.661 3 K CA -0.281 56.024 56.287 0.031 0.000 0.952 3 K CB 0.455 32.971 32.500 0.026 0.000 1.415 3 K HN 0.409 nan 8.250 nan 0.000 0.449 4 V N 0.841 120.786 119.914 0.051 0.000 2.452 4 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 4 V C 0.123 176.264 176.094 0.079 0.000 0.995 4 V CA -0.158 62.180 62.300 0.064 0.000 1.116 4 V CB 0.772 32.639 31.823 0.073 0.000 0.954 4 V HN 0.200 nan 8.190 nan 0.000 0.473 5 V N 5.970 125.919 119.914 0.059 0.000 2.304 5 V HA 0.862 4.982 4.120 -0.000 0.000 0.269 5 V C 0.524 176.644 176.094 0.045 0.000 1.036 5 V CA 0.704 63.035 62.300 0.051 0.000 0.840 5 V CB 0.375 32.225 31.823 0.045 0.000 1.036 5 V HN 1.459 nan 8.190 nan 0.000 0.466 6 A N 3.961 126.790 122.820 0.014 0.000 2.597 6 A HA 0.708 5.028 4.320 -0.000 0.000 0.292 6 A C -0.588 176.880 177.584 -0.193 0.000 1.057 6 A CA -0.447 51.571 52.037 -0.031 0.000 0.674 6 A CB 1.376 20.382 19.000 0.009 0.000 1.278 6 A HN 1.365 nan 8.150 nan 0.000 0.416 7 V N -0.228 119.435 119.914 -0.419 0.000 2.584 7 V HA 0.410 4.530 4.120 -0.000 0.000 0.303 7 V C 0.214 176.103 176.094 -0.341 0.000 1.035 7 V CA -0.136 61.821 62.300 -0.572 0.000 1.172 7 V CB 0.013 31.247 31.823 -0.983 0.000 0.896 7 V HN 0.862 nan 8.190 nan 0.000 0.486 8 V N 6.313 125.996 119.914 -0.384 0.000 2.370 8 V HA 0.349 4.469 4.120 -0.000 0.000 0.283 8 V C 0.610 176.573 176.094 -0.218 0.000 1.023 8 V CA -0.777 61.229 62.300 -0.490 0.000 0.857 8 V CB 1.311 32.752 31.823 -0.636 0.000 0.985 8 V HN 0.964 nan 8.190 nan 0.000 0.443 9 K N 6.155 126.501 120.400 -0.089 0.000 2.298 9 K HA 0.531 4.851 4.320 -0.000 0.000 0.280 9 K C -0.577 176.025 176.600 0.004 0.000 1.032 9 K CA -0.263 56.014 56.287 -0.016 0.000 0.958 9 K CB 1.031 33.545 32.500 0.024 0.000 0.978 9 K HN 0.671 nan 8.250 nan 0.000 0.472 10 L N 0.041 121.279 121.223 0.024 0.000 2.441 10 L HA 0.402 4.742 4.340 -0.000 0.000 0.270 10 L C -0.970 175.937 176.870 0.061 0.000 0.973 10 L CA -0.910 53.969 54.840 0.065 0.000 0.842 10 L CB 1.759 43.879 42.059 0.101 0.000 1.239 10 L HN 0.479 nan 8.230 nan 0.000 0.406 11 Q N 4.936 124.760 119.800 0.040 0.000 2.303 11 Q HA 0.760 5.100 4.340 -0.000 0.000 0.257 11 Q C -1.083 174.907 176.000 -0.016 0.000 0.941 11 Q CA -0.388 55.414 55.803 -0.001 0.000 0.931 11 Q CB 2.056 30.810 28.738 0.026 0.000 1.215 11 Q HN 0.690 nan 8.270 nan 0.000 0.437 12 L N 2.447 123.626 121.223 -0.074 0.000 2.502 12 L HA 0.657 4.997 4.340 -0.000 0.000 0.253 12 L C -2.513 174.273 176.870 -0.140 0.000 1.070 12 L CA -2.465 52.329 54.840 -0.077 0.000 0.871 12 L CB 2.159 44.210 42.059 -0.013 0.000 1.487 12 L HN 0.444 nan 8.230 nan 0.000 0.408 13 P HA 0.244 nan 4.420 nan 0.000 0.258 13 P C -0.321 176.919 177.300 -0.099 0.000 1.647 13 P CA -0.123 62.912 63.100 -0.109 0.000 1.099 13 P CB 1.072 32.727 31.700 -0.074 0.000 1.604 14 A N 3.028 125.765 122.820 -0.137 0.000 2.639 14 A HA 0.293 4.613 4.320 -0.000 0.000 0.229 14 A C 1.670 179.213 177.584 -0.068 0.000 1.062 14 A CA 1.355 53.316 52.037 -0.126 0.000 0.761 14 A CB -1.177 17.739 19.000 -0.140 0.000 0.988 14 A HN 0.789 nan 8.150 nan 0.000 0.510 15 G N 0.680 109.455 108.800 -0.043 0.000 2.417 15 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.233 15 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.233 15 G C 0.748 175.650 174.900 0.003 0.000 1.103 15 G CA 1.194 46.284 45.100 -0.016 0.000 0.647 15 G HN 0.947 nan 8.290 nan 0.000 0.512 16 K N 0.372 120.771 120.400 -0.002 0.000 2.706 16 K HA 0.693 5.013 4.320 -0.000 0.000 0.290 16 K C 0.748 177.379 176.600 0.051 0.000 1.063 16 K CA 0.998 57.296 56.287 0.018 0.000 0.967 16 K CB -0.008 32.497 32.500 0.008 0.000 1.157 16 K HN 1.575 nan 8.250 nan 0.000 0.476 17 A N -0.186 122.676 122.820 0.071 0.000 1.959 17 A HA 0.342 4.662 4.320 -0.000 0.000 0.239 17 A C -0.807 176.839 177.584 0.103 0.000 1.707 17 A CA 0.013 52.115 52.037 0.108 0.000 1.784 17 A CB -1.117 17.941 19.000 0.096 0.000 0.844 17 A HN 0.953 nan 8.150 nan 0.000 0.888 18 T N -1.493 113.129 114.554 0.114 0.000 4.739 18 T HA -0.030 4.320 4.350 -0.000 0.000 0.320 18 T C -2.532 172.213 174.700 0.076 0.000 1.025 18 T CA -0.040 62.120 62.100 0.100 0.000 2.271 18 T CB -2.311 66.604 68.868 0.078 0.000 1.838 18 T HN 0.951 nan 8.240 nan 0.000 1.050 19 P HA 0.355 nan 4.420 nan 0.000 0.256 19 P C 1.599 178.931 177.300 0.053 0.000 1.173 19 P CA 0.721 63.853 63.100 0.054 0.000 0.768 19 P CB 0.651 32.380 31.700 0.048 0.000 0.758 20 A N 8.275 131.121 122.820 0.044 0.000 1.879 20 A HA -0.222 4.098 4.320 -0.000 0.000 0.222 20 A C -0.191 177.420 177.584 0.046 0.000 1.368 20 A CA 2.444 54.506 52.037 0.041 0.000 0.707 20 A CB -2.603 16.417 19.000 0.034 0.000 0.846 20 A HN 0.476 nan 8.150 nan 0.000 0.468 21 P HA -0.154 nan 4.420 nan 0.000 0.208 21 P C -1.273 176.062 177.300 0.058 0.000 1.189 21 P CA 2.636 65.765 63.100 0.048 0.000 0.931 21 P CB -1.355 30.372 31.700 0.046 0.000 0.783 22 P HA 0.025 nan 4.420 nan 0.000 0.233 22 P C 1.384 178.735 177.300 0.085 0.000 1.167 22 P CA 0.878 64.021 63.100 0.072 0.000 0.770 22 P CB 0.070 31.811 31.700 0.067 0.000 0.837 23 V N -1.531 118.435 119.914 0.087 0.000 3.497 23 V HA 0.190 4.310 4.120 -0.000 0.000 0.272 23 V C 2.304 178.452 176.094 0.091 0.000 1.474 23 V CA 0.886 63.247 62.300 0.101 0.000 1.025 23 V CB 0.145 32.045 31.823 0.129 0.000 0.820 23 V HN 0.082 nan 8.190 nan 0.000 0.437 24 G N 1.867 110.711 108.800 0.074 0.000 2.770 24 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 24 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 24 G C -0.552 174.385 174.900 0.062 0.000 1.357 24 G CA 1.342 46.479 45.100 0.061 0.000 0.837 24 G HN 0.427 nan 8.290 nan 0.000 0.610 25 P HA 0.029 nan 4.420 nan 0.000 0.213 25 P C 2.280 179.625 177.300 0.075 0.000 1.170 25 P CA 2.089 65.222 63.100 0.056 0.000 0.889 25 P CB -0.292 31.435 31.700 0.045 0.000 0.782 26 A N 0.186 123.055 122.820 0.082 0.000 1.883 26 A HA -0.306 4.014 4.320 -0.000 0.000 0.226 26 A C 2.237 179.902 177.584 0.135 0.000 1.512 26 A CA 2.647 54.750 52.037 0.111 0.000 0.738 26 A CB -1.871 17.190 19.000 0.102 0.000 0.848 26 A HN 0.090 nan 8.150 nan 0.000 0.477 27 L N -1.209 120.080 121.223 0.109 0.000 1.956 27 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 27 L C 2.955 179.902 176.870 0.128 0.000 1.073 27 L CA 1.668 56.572 54.840 0.107 0.000 0.762 27 L CB -1.561 40.585 42.059 0.144 0.000 0.889 27 L HN 0.642 nan 8.230 nan 0.000 0.433 28 G N -0.866 108.002 108.800 0.112 0.000 2.732 28 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.222 28 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.222 28 G C 1.533 176.485 174.900 0.086 0.000 1.203 28 G CA 1.038 46.190 45.100 0.086 0.000 0.780 28 G HN 0.328 nan 8.290 nan 0.000 0.621 29 Q N -0.864 118.990 119.800 0.091 0.000 2.269 29 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 29 Q C 2.276 178.358 176.000 0.136 0.000 0.946 29 Q CA 0.944 56.799 55.803 0.087 0.000 0.877 29 Q CB -0.302 28.472 28.738 0.059 0.000 0.963 29 Q HN 0.703 nan 8.270 nan 0.000 0.472 30 H N -0.700 118.390 119.070 0.033 0.000 2.357 30 H HA -0.019 4.537 4.556 -0.000 0.000 0.301 30 H C 0.852 176.197 175.328 0.029 0.000 1.082 30 H CA 1.938 58.002 56.048 0.027 0.000 1.342 30 H CB 0.279 30.055 29.762 0.023 0.000 1.389 30 H HN 0.347 nan 8.280 nan 0.000 0.511 31 G N -1.950 106.927 108.800 0.129 0.000 3.771 31 G HA2 0.312 4.272 3.960 -0.000 0.000 0.221 31 G HA3 0.312 4.272 3.960 -0.000 0.000 0.221 31 G C -0.014 174.916 174.900 0.051 0.000 0.897 31 G CA 0.218 45.346 45.100 0.046 0.000 1.034 31 G HN 0.719 nan 8.290 nan 0.000 0.720 32 A N -0.066 122.819 122.820 0.109 0.000 2.686 32 A HA 0.942 5.262 4.320 -0.000 0.000 0.263 32 A C -0.995 176.813 177.584 0.373 0.000 1.264 32 A CA -0.747 51.482 52.037 0.321 0.000 0.799 32 A CB 1.359 20.351 19.000 -0.015 0.000 1.363 32 A HN 0.295 nan 8.150 nan 0.000 0.507 33 N N -0.480 118.589 118.700 0.616 0.000 2.600 33 N HA 0.294 5.034 4.740 -0.000 0.000 0.272 33 N C 0.711 176.354 175.510 0.222 0.000 1.095 33 N CA -0.297 52.897 53.050 0.241 0.000 0.993 33 N CB 1.224 39.674 38.487 -0.061 0.000 1.603 33 N HN 0.615 nan 8.380 nan 0.000 0.526 34 I N 0.806 121.457 120.570 0.134 0.000 3.257 34 I HA -0.397 3.773 4.170 -0.000 0.000 0.163 34 I C 2.448 178.627 176.117 0.103 0.000 0.844 34 I CA 1.300 62.666 61.300 0.111 0.000 1.171 34 I CB -0.364 37.679 38.000 0.072 0.000 0.913 34 I HN 0.506 nan 8.210 nan 0.000 0.352 35 M N 0.182 119.816 119.600 0.057 0.000 2.106 35 M HA -0.227 4.253 4.480 -0.000 0.000 0.259 35 M C 2.274 178.605 176.300 0.052 0.000 1.068 35 M CA 1.980 57.310 55.300 0.051 0.000 1.100 35 M CB -1.168 31.444 32.600 0.020 0.000 1.351 35 M HN 0.425 nan 8.290 nan 0.000 0.404 36 E N -1.154 119.037 120.200 -0.015 0.000 2.051 36 E HA -0.152 4.198 4.350 -0.000 0.000 0.189 36 E C 2.113 178.807 176.600 0.155 0.000 0.979 36 E CA 0.827 57.205 56.400 -0.037 0.000 0.803 36 E CB -0.227 29.294 29.700 -0.298 0.000 0.761 36 E HN 0.517 nan 8.360 nan 0.000 0.451 37 F N 0.432 120.425 119.950 0.072 0.000 2.126 37 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 37 F C 2.496 178.235 175.800 -0.102 0.000 1.096 37 F CA 0.582 58.604 58.000 0.038 0.000 1.255 37 F CB -0.062 38.844 39.000 -0.157 0.000 0.997 37 F HN -0.039 nan 8.300 nan 0.000 0.479 38 V N 0.472 120.512 119.914 0.211 0.000 2.231 38 V HA -0.395 3.725 4.120 -0.000 0.000 0.250 38 V C 2.213 178.467 176.094 0.267 0.000 1.058 38 V CA 2.153 64.604 62.300 0.251 0.000 1.022 38 V CB -0.414 31.525 31.823 0.193 0.000 0.640 38 V HN 0.290 nan 8.190 nan 0.000 0.445 39 K N -0.693 119.831 120.400 0.207 0.000 2.097 39 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 39 K C 2.243 178.963 176.600 0.200 0.000 1.050 39 K CA 1.211 57.607 56.287 0.182 0.000 0.938 39 K CB -0.367 32.213 32.500 0.134 0.000 0.718 39 K HN 0.510 nan 8.250 nan 0.000 0.442 40 A N 1.441 124.407 122.820 0.244 0.000 1.883 40 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 40 A C 1.949 179.621 177.584 0.147 0.000 1.186 40 A CA 1.210 53.301 52.037 0.091 0.000 0.624 40 A CB -0.905 17.904 19.000 -0.319 0.000 0.822 40 A HN 0.252 nan 8.150 nan 0.000 0.444 41 F N 0.196 120.169 119.950 0.039 0.000 2.027 41 F HA -0.354 4.173 4.527 -0.000 0.000 0.297 41 F C 2.646 178.450 175.800 0.007 0.000 1.129 41 F CA 1.299 59.308 58.000 0.015 0.000 1.195 41 F CB -0.312 38.716 39.000 0.046 0.000 0.960 41 F HN 0.315 nan 8.300 nan 0.000 0.485 42 N N 0.661 119.502 118.700 0.235 0.000 2.058 42 N HA -0.318 4.422 4.740 -0.000 0.000 0.200 42 N C 1.778 177.333 175.510 0.075 0.000 1.033 42 N CA 1.843 54.961 53.050 0.113 0.000 0.880 42 N CB -1.029 37.520 38.487 0.104 0.000 1.069 42 N HN 0.343 nan 8.380 nan 0.000 0.461 43 A N 0.855 123.724 122.820 0.083 0.000 1.923 43 A HA -0.239 4.081 4.320 -0.000 0.000 0.222 43 A C 2.281 179.886 177.584 0.035 0.000 1.258 43 A CA 3.149 55.217 52.037 0.052 0.000 0.670 43 A CB -1.122 17.906 19.000 0.048 0.000 0.834 43 A HN 0.526 nan 8.150 nan 0.000 0.470 44 A N -1.399 121.450 122.820 0.048 0.000 1.991 44 A HA 0.137 4.457 4.320 -0.000 0.000 0.217 44 A C 2.317 179.879 177.584 -0.036 0.000 1.487 44 A CA 2.297 54.341 52.037 0.013 0.000 0.603 44 A CB -1.505 17.515 19.000 0.034 0.000 1.112 44 A HN 1.006 nan 8.150 nan 0.000 0.492 45 T N -1.216 113.280 114.554 -0.097 0.000 2.969 45 T HA -0.026 4.324 4.350 -0.000 0.000 0.271 45 T C 1.606 176.239 174.700 -0.112 0.000 1.127 45 T CA 1.559 63.557 62.100 -0.170 0.000 1.102 45 T CB -0.687 67.963 68.868 -0.364 0.000 0.855 45 T HN 0.752 nan 8.240 nan 0.000 0.536 46 A N 2.036 124.821 122.820 -0.059 0.000 2.084 46 A HA -0.136 4.184 4.320 -0.000 0.000 0.221 46 A C 2.313 179.874 177.584 -0.038 0.000 1.161 46 A CA 1.527 53.542 52.037 -0.036 0.000 0.653 46 A CB -0.699 18.298 19.000 -0.005 0.000 0.802 46 A HN 0.598 nan 8.150 nan 0.000 0.457 47 N N -0.420 118.256 118.700 -0.041 0.000 2.280 47 N HA 0.086 4.826 4.740 -0.000 0.000 0.192 47 N C 0.170 175.653 175.510 -0.046 0.000 1.109 47 N CA 0.479 53.507 53.050 -0.036 0.000 0.855 47 N CB 0.091 38.562 38.487 -0.027 0.000 0.974 47 N HN 0.701 nan 8.380 nan 0.000 0.482 48 M N -1.799 117.763 119.600 -0.064 0.000 1.962 48 M HA 0.494 4.974 4.480 -0.000 0.000 0.227 48 M C -0.824 175.418 176.300 -0.096 0.000 0.890 48 M CA -0.808 54.447 55.300 -0.074 0.000 0.843 48 M CB 1.480 34.032 32.600 -0.080 0.000 1.894 48 M HN -0.159 nan 8.290 nan 0.000 0.359 49 G N 1.695 110.445 108.800 -0.083 0.000 2.965 49 G HA2 0.483 4.443 3.960 -0.000 0.000 0.301 49 G HA3 0.483 4.443 3.960 -0.000 0.000 0.301 49 G C -1.067 173.785 174.900 -0.079 0.000 1.878 49 G CA -0.335 44.707 45.100 -0.096 0.000 0.828 49 G HN 0.651 nan 8.290 nan 0.000 0.435 50 D N 0.778 121.130 120.400 -0.081 0.000 4.260 50 D HA 0.125 4.765 4.640 -0.000 0.000 0.183 50 D C 0.723 176.986 176.300 -0.062 0.000 1.037 50 D CA 0.598 54.557 54.000 -0.067 0.000 0.736 50 D CB 0.211 40.983 40.800 -0.047 0.000 1.647 50 D HN 0.819 nan 8.370 nan 0.000 0.561 51 A N 0.458 123.230 122.820 -0.080 0.000 2.431 51 A HA 0.386 4.706 4.320 -0.000 0.000 0.221 51 A C -0.126 177.403 177.584 -0.092 0.000 1.291 51 A CA -0.037 51.963 52.037 -0.062 0.000 1.135 51 A CB 0.597 19.574 19.000 -0.038 0.000 1.095 51 A HN 0.089 nan 8.150 nan 0.000 0.461 52 I N -0.976 119.497 120.570 -0.162 0.000 6.818 52 I HA -0.122 4.048 4.170 -0.000 0.000 0.291 52 I C -0.952 175.056 176.117 -0.181 0.000 1.831 52 I CA 0.022 61.180 61.300 -0.236 0.000 2.037 52 I CB -1.481 36.397 38.000 -0.203 0.000 3.549 52 I HN 0.153 nan 8.210 nan 0.000 0.169 53 V N 7.863 127.654 119.914 -0.205 0.000 2.284 53 V HA 0.476 4.596 4.120 -0.000 0.000 0.274 53 V C -2.050 173.921 176.094 -0.205 0.000 1.023 53 V CA -1.040 61.140 62.300 -0.200 0.000 0.808 53 V CB 1.746 33.432 31.823 -0.228 0.000 1.035 53 V HN 0.532 nan 8.190 nan 0.000 0.445 54 P HA 0.626 nan 4.420 nan 0.000 0.304 54 P C -1.093 176.123 177.300 -0.140 0.000 1.360 54 P CA -0.536 62.490 63.100 -0.124 0.000 0.869 54 P CB 2.653 34.313 31.700 -0.066 0.000 0.988 55 V N 2.546 122.397 119.914 -0.104 0.000 3.049 55 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 55 V C -0.069 176.051 176.094 0.043 0.000 1.148 55 V CA -0.732 61.544 62.300 -0.040 0.000 0.990 55 V CB 2.711 34.528 31.823 -0.011 0.000 1.039 55 V HN 0.479 nan 8.190 nan 0.000 0.430 56 E N 3.164 123.330 120.200 -0.056 0.000 2.179 56 E HA 0.712 5.062 4.350 -0.000 0.000 0.275 56 E C -1.247 175.352 176.600 -0.002 0.000 0.945 56 E CA -0.457 55.915 56.400 -0.047 0.000 0.792 56 E CB 2.316 31.938 29.700 -0.130 0.000 1.125 56 E HN 0.696 nan 8.360 nan 0.000 0.397 57 I N -0.608 119.867 120.570 -0.159 0.000 2.865 57 I HA 0.755 4.925 4.170 -0.000 0.000 0.302 57 I C -0.454 175.265 176.117 -0.664 0.000 1.140 57 I CA -0.497 60.502 61.300 -0.503 0.000 1.021 57 I CB 2.656 40.011 38.000 -1.075 0.000 1.233 57 I HN 0.458 nan 8.210 nan 0.000 0.427 58 T N 2.886 117.056 114.554 -0.641 0.000 2.632 58 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 58 T C -1.763 173.173 174.700 0.393 0.000 1.899 58 T CA -0.662 61.368 62.100 -0.116 0.000 0.946 58 T CB 0.891 69.634 68.868 -0.209 0.000 2.024 58 T HN 0.599 nan 8.240 nan 0.000 0.471 59 I N 3.180 124.014 120.570 0.440 0.000 2.308 59 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 59 I C -0.755 175.542 176.117 0.299 0.000 1.078 59 I CA -0.314 61.193 61.300 0.345 0.000 1.292 59 I CB 0.120 38.229 38.000 0.182 0.000 1.423 59 I HN 0.451 nan 8.210 nan 0.000 0.493 60 Y N 4.810 125.155 120.300 0.075 0.000 2.659 60 Y HA 0.690 5.240 4.550 -0.000 0.000 0.333 60 Y C 0.625 176.520 175.900 -0.007 0.000 1.064 60 Y CA -1.240 56.837 58.100 -0.038 0.000 1.141 60 Y CB 1.567 39.937 38.460 -0.149 0.000 1.316 60 Y HN 0.594 nan 8.280 nan 0.000 0.509 61 A N 1.322 123.919 122.820 -0.373 0.000 2.557 61 A HA 0.087 4.407 4.320 -0.000 0.000 0.257 61 A C 0.346 177.890 177.584 -0.066 0.000 1.148 61 A CA 1.149 53.032 52.037 -0.256 0.000 0.850 61 A CB -0.754 18.007 19.000 -0.398 0.000 1.089 61 A HN 0.964 nan 8.150 nan 0.000 0.525 62 D N -2.159 118.216 120.400 -0.042 0.000 2.978 62 D HA -0.210 4.430 4.640 -0.000 0.000 0.205 62 D C 0.172 176.492 176.300 0.033 0.000 1.093 62 D CA 1.745 55.751 54.000 0.010 0.000 1.006 62 D CB -1.241 39.585 40.800 0.045 0.000 1.116 62 D HN 0.830 nan 8.370 nan 0.000 0.419 63 R N -0.792 119.725 120.500 0.029 0.000 2.877 63 R HA -0.063 4.277 4.340 -0.000 0.000 0.275 63 R C -0.517 175.847 176.300 0.107 0.000 0.924 63 R CA 1.133 57.267 56.100 0.056 0.000 0.715 63 R CB -1.821 28.501 30.300 0.036 0.000 1.761 63 R HN 0.559 nan 8.270 nan 0.000 0.498 64 S N 0.108 115.906 115.700 0.164 0.000 2.724 64 S HA 0.749 5.219 4.470 -0.000 0.000 0.278 64 S C -0.948 173.880 174.600 0.380 0.000 1.190 64 S CA -1.056 57.288 58.200 0.240 0.000 0.860 64 S CB 1.287 64.576 63.200 0.148 0.000 1.206 64 S HN 0.624 nan 8.310 nan 0.000 0.507 65 F N -0.456 119.607 119.950 0.188 0.000 2.496 65 F HA 0.928 5.455 4.527 -0.000 0.000 0.341 65 F C 0.127 176.119 175.800 0.320 0.000 1.134 65 F CA -0.328 57.899 58.000 0.379 0.000 0.968 65 F CB 1.589 40.750 39.000 0.267 0.000 1.205 65 F HN 0.838 nan 8.300 nan 0.000 0.436 66 T N 2.397 117.049 114.554 0.163 0.000 2.602 66 T HA -0.016 4.334 4.350 -0.000 0.000 0.154 66 T C -0.553 174.179 174.700 0.053 0.000 1.950 66 T CA 0.573 62.602 62.100 -0.119 0.000 0.926 66 T CB -0.821 68.020 68.868 -0.045 0.000 2.404 66 T HN 1.111 nan 8.240 nan 0.000 0.274 67 F N 0.291 120.221 119.950 -0.032 0.000 2.276 67 F HA 0.052 4.579 4.527 -0.000 0.000 0.713 67 F C -1.865 173.958 175.800 0.039 0.000 0.970 67 F CA 1.503 59.511 58.000 0.013 0.000 1.357 67 F CB -0.735 38.138 39.000 -0.212 0.000 2.141 67 F HN 0.961 nan 8.300 nan 0.000 0.265 68 V N 1.036 120.806 119.914 -0.240 0.000 2.775 68 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 68 V C -0.322 175.647 176.094 -0.207 0.000 1.226 68 V CA -0.111 61.995 62.300 -0.323 0.000 0.934 68 V CB 0.616 32.047 31.823 -0.653 0.000 1.056 68 V HN 1.077 nan 8.190 nan 0.000 0.436 69 T N 0.804 115.296 114.554 -0.103 0.000 2.729 69 T HA 0.659 5.009 4.350 -0.000 0.000 0.296 69 T C -0.361 174.263 174.700 -0.127 0.000 0.928 69 T CA -0.454 61.580 62.100 -0.111 0.000 1.045 69 T CB 0.808 69.612 68.868 -0.106 0.000 0.902 69 T HN 0.839 nan 8.240 nan 0.000 0.500 70 K N 3.566 123.885 120.400 -0.134 0.000 2.675 70 K HA 0.342 4.662 4.320 -0.000 0.000 0.224 70 K C -0.337 176.212 176.600 -0.086 0.000 1.003 70 K CA -0.701 55.518 56.287 -0.112 0.000 1.034 70 K CB 1.287 33.706 32.500 -0.134 0.000 1.218 70 K HN 1.058 nan 8.250 nan 0.000 0.507 71 T N 0.749 115.259 114.554 -0.074 0.000 0.544 71 T HA -0.149 4.201 4.350 -0.000 0.000 0.774 71 T C -2.032 172.640 174.700 -0.047 0.000 0.992 71 T CA -0.837 61.230 62.100 -0.055 0.000 4.075 71 T CB -0.954 67.891 68.868 -0.038 0.000 2.302 71 T HN 0.401 nan 8.240 nan 0.000 0.398 72 P HA 0.233 nan 4.420 nan 0.000 0.265 72 P C -2.316 174.998 177.300 0.023 0.000 1.193 72 P CA -1.196 61.890 63.100 -0.023 0.000 0.765 72 P CB -0.476 31.206 31.700 -0.030 0.000 0.823 73 P HA -0.148 nan 4.420 nan 0.000 0.268 73 P C 0.988 178.332 177.300 0.073 0.000 1.189 73 P CA 0.565 63.712 63.100 0.079 0.000 0.771 73 P CB 0.173 31.961 31.700 0.147 0.000 0.822 74 A N 2.794 125.636 122.820 0.036 0.000 2.106 74 A HA -0.273 4.047 4.320 -0.000 0.000 0.207 74 A C 2.294 179.896 177.584 0.030 0.000 1.226 74 A CA 2.858 54.908 52.037 0.021 0.000 0.783 74 A CB -1.930 17.071 19.000 0.001 0.000 0.826 74 A HN 0.573 nan 8.150 nan 0.000 0.507 75 S N -1.413 114.288 115.700 0.002 0.000 2.381 75 S HA -0.286 4.184 4.470 -0.000 0.000 0.230 75 S C 1.803 176.424 174.600 0.036 0.000 1.052 75 S CA 2.030 60.220 58.200 -0.017 0.000 1.068 75 S CB -0.844 62.306 63.200 -0.084 0.000 0.918 75 S HN 0.547 nan 8.310 nan 0.000 0.448 76 Y N 0.816 121.108 120.300 -0.014 0.000 2.097 76 Y HA -0.140 4.410 4.550 -0.000 0.000 0.282 76 Y C 2.620 178.509 175.900 -0.018 0.000 1.152 76 Y CA 0.958 59.049 58.100 -0.016 0.000 1.136 76 Y CB -0.140 38.310 38.460 -0.018 0.000 0.975 76 Y HN 0.205 nan 8.280 nan 0.000 0.498 77 L N 0.504 121.820 121.223 0.154 0.000 2.056 77 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 77 L C 2.193 179.096 176.870 0.054 0.000 1.078 77 L CA 1.512 56.393 54.840 0.068 0.000 0.749 77 L CB -0.980 41.098 42.059 0.033 0.000 0.901 77 L HN 0.406 nan 8.230 nan 0.000 0.433 78 I N 0.347 120.947 120.570 0.050 0.000 2.091 78 I HA -0.427 3.743 4.170 -0.000 0.000 0.239 78 I C 2.797 178.934 176.117 0.034 0.000 1.061 78 I CA 1.630 62.949 61.300 0.032 0.000 1.317 78 I CB -0.092 37.919 38.000 0.018 0.000 1.031 78 I HN 0.342 nan 8.210 nan 0.000 0.401 79 R N 0.410 120.937 120.500 0.045 0.000 2.080 79 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 79 R C 2.209 178.536 176.300 0.045 0.000 1.137 79 R CA 1.571 57.697 56.100 0.042 0.000 0.943 79 R CB -0.589 29.744 30.300 0.054 0.000 0.846 79 R HN 0.188 nan 8.270 nan 0.000 0.431 80 K N 0.555 120.994 120.400 0.065 0.000 2.293 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.204 80 K C 1.804 178.414 176.600 0.016 0.000 1.045 80 K CA 1.640 57.951 56.287 0.039 0.000 0.933 80 K CB -0.266 32.252 32.500 0.030 0.000 0.736 80 K HN 0.316 nan 8.250 nan 0.000 0.463 81 A N -0.276 122.555 122.820 0.018 0.000 1.956 81 A HA 0.285 4.605 4.320 -0.000 0.000 0.212 81 A C 2.189 179.780 177.584 0.012 0.000 1.188 81 A CA 0.915 52.959 52.037 0.011 0.000 0.675 81 A CB -0.560 18.447 19.000 0.012 0.000 0.845 81 A HN 0.216 nan 8.150 nan 0.000 0.455 82 A N -0.889 121.941 122.820 0.016 0.000 1.829 82 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 82 A C 1.957 179.546 177.584 0.010 0.000 1.207 82 A CA 2.755 54.801 52.037 0.014 0.000 0.622 82 A CB -0.992 18.017 19.000 0.015 0.000 0.846 82 A HN 1.434 nan 8.150 nan 0.000 0.447 83 G N -2.629 106.177 108.800 0.009 0.000 4.329 83 G HA2 0.191 4.151 3.960 -0.000 0.000 0.132 83 G HA3 0.191 4.151 3.960 -0.000 0.000 0.132 83 G C 0.516 175.416 174.900 -0.000 0.000 1.654 83 G CA 0.072 45.174 45.100 0.004 0.000 0.966 83 G HN 0.350 nan 8.290 nan 0.000 0.310 84 L N 0.732 121.952 121.223 -0.006 0.000 2.172 84 L HA 0.231 4.571 4.340 -0.000 0.000 0.176 84 L C 1.729 178.593 176.870 -0.009 0.000 0.986 84 L CA 0.855 55.685 54.840 -0.016 0.000 0.936 84 L CB -0.025 42.016 42.059 -0.029 0.000 1.222 84 L HN 0.497 nan 8.230 nan 0.000 0.542 85 E N -0.898 119.290 120.200 -0.020 0.000 3.880 85 E HA 0.203 4.553 4.350 -0.000 0.000 0.303 85 E C 0.040 176.649 176.600 0.015 0.000 0.829 85 E CA -0.720 55.678 56.400 -0.003 0.000 1.350 85 E CB 0.266 29.958 29.700 -0.014 0.000 2.520 85 E HN 0.345 nan 8.360 nan 0.000 0.506 86 K N 0.835 121.240 120.400 0.009 0.000 2.213 86 K HA 0.110 4.430 4.320 -0.000 0.000 0.243 86 K C 0.689 177.294 176.600 0.009 0.000 1.085 86 K CA 0.107 56.417 56.287 0.038 0.000 0.818 86 K CB -0.377 32.156 32.500 0.056 0.000 1.106 86 K HN 0.344 nan 8.250 nan 0.000 0.520 87 G N -0.434 108.377 108.800 0.019 0.000 2.647 87 G HA2 0.133 4.093 3.960 -0.000 0.000 0.234 87 G HA3 0.133 4.093 3.960 -0.000 0.000 0.234 87 G C 0.456 175.359 174.900 0.004 0.000 1.252 87 G CA 0.140 45.237 45.100 -0.005 0.000 0.846 87 G HN 0.615 nan 8.290 nan 0.000 0.589 88 A N 0.591 123.407 122.820 -0.006 0.000 2.176 88 A HA 0.192 4.512 4.320 -0.000 0.000 0.214 88 A C 1.296 178.924 177.584 0.074 0.000 1.327 88 A CA 1.272 53.302 52.037 -0.012 0.000 1.015 88 A CB -1.208 17.785 19.000 -0.011 0.000 0.818 88 A HN 1.126 nan 8.150 nan 0.000 0.500 89 H N -1.665 117.395 119.070 -0.018 0.000 4.985 89 H HA -0.207 4.349 4.556 -0.000 0.000 0.108 89 H C -0.009 175.308 175.328 -0.018 0.000 0.632 89 H CA 1.936 57.975 56.048 -0.015 0.000 1.194 89 H CB -0.471 29.285 29.762 -0.009 0.000 0.712 89 H HN 0.587 nan 8.280 nan 0.000 0.551 90 K N -0.004 120.459 120.400 0.106 0.000 2.578 90 K HA 0.186 4.506 4.320 -0.000 0.000 0.263 90 K C -3.046 173.567 176.600 0.021 0.000 0.973 90 K CA -1.033 55.279 56.287 0.042 0.000 0.909 90 K CB 3.176 35.696 32.500 0.033 0.000 1.326 90 K HN -0.052 nan 8.250 nan 0.000 0.440 91 P HA 0.268 nan 4.420 nan 0.000 0.287 91 P C 0.458 177.752 177.300 -0.010 0.000 1.279 91 P CA 0.375 63.471 63.100 -0.008 0.000 0.867 91 P CB 1.898 33.587 31.700 -0.018 0.000 1.127 92 G N 2.382 111.174 108.800 -0.014 0.000 4.655 92 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.220 92 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.220 92 G C 1.479 176.373 174.900 -0.011 0.000 1.403 92 G CA 0.517 45.608 45.100 -0.015 0.000 0.931 92 G HN 0.641 nan 8.290 nan 0.000 0.654 93 R N 1.210 121.706 120.500 -0.007 0.000 2.073 93 R HA 0.069 4.409 4.340 -0.000 0.000 0.229 93 R C 2.431 178.731 176.300 -0.001 0.000 1.120 93 R CA 1.933 58.030 56.100 -0.004 0.000 0.967 93 R CB -0.357 29.941 30.300 -0.003 0.000 0.862 93 R HN 0.669 nan 8.270 nan 0.000 0.436 94 E N 0.639 120.841 120.200 0.003 0.000 2.072 94 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 94 E C -0.186 176.415 176.600 0.001 0.000 0.985 94 E CA 0.790 57.194 56.400 0.007 0.000 0.801 94 E CB 0.248 29.958 29.700 0.016 0.000 0.750 94 E HN 0.147 nan 8.360 nan 0.000 0.452 95 K N -0.335 120.063 120.400 -0.004 0.000 3.156 95 K HA -0.183 4.137 4.320 -0.000 0.000 0.266 95 K C 0.882 177.478 176.600 -0.007 0.000 0.966 95 K CA 0.419 56.702 56.287 -0.007 0.000 0.719 95 K CB -1.979 30.517 32.500 -0.008 0.000 1.333 95 K HN 0.240 nan 8.250 nan 0.000 0.468 96 V N -3.309 116.601 119.914 -0.007 0.000 2.825 96 V HA 0.160 4.280 4.120 -0.000 0.000 0.246 96 V C 1.011 177.096 176.094 -0.014 0.000 1.068 96 V CA 1.162 63.456 62.300 -0.010 0.000 1.088 96 V CB 0.592 32.408 31.823 -0.012 0.000 0.733 96 V HN 0.300 nan 8.190 nan 0.000 0.468 97 G N 0.921 109.712 108.800 -0.015 0.000 2.368 97 G HA2 0.725 4.685 3.960 -0.000 0.000 0.320 97 G HA3 0.725 4.685 3.960 -0.000 0.000 0.320 97 G C -0.663 174.229 174.900 -0.013 0.000 1.158 97 G CA -0.842 44.249 45.100 -0.015 0.000 0.912 97 G HN 0.422 nan 8.290 nan 0.000 0.456 98 R N 2.539 123.034 120.500 -0.009 0.000 2.510 98 R HA 0.320 4.660 4.340 -0.000 0.000 0.294 98 R C -0.153 176.147 176.300 -0.000 0.000 1.056 98 R CA -0.627 55.468 56.100 -0.008 0.000 0.918 98 R CB 1.922 32.218 30.300 -0.007 0.000 1.187 98 R HN 0.455 nan 8.270 nan 0.000 0.437 99 I N 0.893 121.463 120.570 -0.001 0.000 3.468 99 I HA 0.328 4.498 4.170 -0.000 0.000 0.299 99 I C 0.728 176.863 176.117 0.030 0.000 1.141 99 I CA -0.605 60.703 61.300 0.014 0.000 0.950 99 I CB 1.268 39.276 38.000 0.014 0.000 1.522 99 I HN 0.535 nan 8.210 nan 0.000 0.699 100 T N -2.557 112.031 114.554 0.058 0.000 2.809 100 T HA 0.181 4.531 4.350 -0.000 0.000 0.284 100 T C 0.337 175.153 174.700 0.192 0.000 0.992 100 T CA -0.738 61.423 62.100 0.103 0.000 0.957 100 T CB 1.050 69.970 68.868 0.087 0.000 0.942 100 T HN 0.805 nan 8.240 nan 0.000 0.439 101 W N 2.998 124.296 121.300 -0.003 0.000 2.348 101 W HA -0.388 4.272 4.660 -0.000 0.000 0.348 101 W C 2.039 178.556 176.519 -0.003 0.000 1.462 101 W CA 2.225 59.568 57.345 -0.003 0.000 1.304 101 W CB -0.120 29.339 29.460 -0.003 0.000 1.030 101 W HN 0.937 nan 8.180 nan 0.000 0.488 102 E N -0.779 119.619 120.200 0.331 0.000 2.035 102 E HA -0.428 3.922 4.350 -0.000 0.000 0.204 102 E C 2.094 178.769 176.600 0.125 0.000 1.025 102 E CA 1.645 58.081 56.400 0.061 0.000 0.835 102 E CB -0.954 28.706 29.700 -0.068 0.000 0.764 102 E HN 0.320 nan 8.360 nan 0.000 0.457 103 Q N 1.102 120.964 119.800 0.104 0.000 2.165 103 Q HA -0.246 4.094 4.340 -0.000 0.000 0.215 103 Q C 2.271 178.330 176.000 0.097 0.000 1.010 103 Q CA 1.804 57.655 55.803 0.079 0.000 0.896 103 Q CB -0.609 28.169 28.738 0.068 0.000 0.956 103 Q HN 0.228 nan 8.270 nan 0.000 0.413 104 V N 0.879 120.881 119.914 0.147 0.000 2.233 104 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 104 V C 2.666 178.855 176.094 0.158 0.000 1.050 104 V CA 1.874 64.257 62.300 0.137 0.000 1.010 104 V CB -0.651 31.254 31.823 0.136 0.000 0.637 104 V HN 0.368 nan 8.190 nan 0.000 0.444 105 L N 0.061 121.441 121.223 0.261 0.000 2.081 105 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 105 L C 2.681 179.609 176.870 0.098 0.000 1.080 105 L CA 2.185 57.151 54.840 0.211 0.000 0.754 105 L CB -0.453 41.741 42.059 0.225 0.000 0.893 105 L HN 0.619 nan 8.230 nan 0.000 0.433 106 E N 0.190 120.433 120.200 0.070 0.000 2.006 106 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 106 E C 2.056 178.676 176.600 0.034 0.000 0.993 106 E CA 1.354 57.776 56.400 0.036 0.000 0.808 106 E CB -0.665 29.048 29.700 0.020 0.000 0.764 106 E HN 0.357 nan 8.360 nan 0.000 0.449 107 I N 1.304 121.896 120.570 0.037 0.000 2.335 107 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 107 I C 2.479 178.612 176.117 0.028 0.000 1.129 107 I CA 0.952 62.268 61.300 0.027 0.000 1.402 107 I CB -0.475 37.541 38.000 0.027 0.000 1.069 107 I HN 0.285 nan 8.210 nan 0.000 0.424 108 A N 2.193 125.038 122.820 0.042 0.000 1.859 108 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 108 A C 2.288 179.891 177.584 0.032 0.000 1.209 108 A CA 2.686 54.749 52.037 0.043 0.000 0.639 108 A CB -0.785 18.257 19.000 0.070 0.000 0.835 108 A HN 0.528 nan 8.150 nan 0.000 0.450 109 K N -0.369 120.051 120.400 0.032 0.000 2.063 109 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 109 K C 2.258 178.865 176.600 0.012 0.000 1.048 109 K CA 1.545 57.844 56.287 0.020 0.000 0.928 109 K CB -0.547 31.963 32.500 0.017 0.000 0.713 109 K HN 0.671 nan 8.250 nan 0.000 0.442 110 Q N 1.812 121.619 119.800 0.011 0.000 1.991 110 Q HA -0.277 4.063 4.340 -0.000 0.000 0.213 110 Q C 2.232 178.233 176.000 0.001 0.000 1.022 110 Q CA 2.491 58.297 55.803 0.005 0.000 0.877 110 Q CB -0.105 28.636 28.738 0.006 0.000 0.970 110 Q HN 0.438 nan 8.270 nan 0.000 0.414 111 K N -0.958 119.443 120.400 0.002 0.000 2.305 111 K HA -0.056 4.264 4.320 -0.000 0.000 0.199 111 K C 2.049 178.647 176.600 -0.003 0.000 1.047 111 K CA 0.471 56.755 56.287 -0.004 0.000 0.976 111 K CB 0.040 32.538 32.500 -0.004 0.000 0.765 111 K HN 0.248 nan 8.250 nan 0.000 0.474 112 M N 0.935 120.537 119.600 0.003 0.000 2.270 112 M HA -0.250 4.230 4.480 -0.000 0.000 0.246 112 M C -1.199 175.100 176.300 -0.000 0.000 1.040 112 M CA 2.041 57.343 55.300 0.005 0.000 1.037 112 M CB -2.082 30.523 32.600 0.010 0.000 1.369 112 M HN 0.022 nan 8.290 nan 0.000 0.402 113 P HA -0.251 nan 4.420 nan 0.000 0.227 113 P C 0.985 178.280 177.300 -0.009 0.000 0.791 113 P CA 2.318 65.414 63.100 -0.007 0.000 1.075 113 P CB -0.371 31.322 31.700 -0.012 0.000 0.728 114 D N -1.416 118.975 120.400 -0.015 0.000 2.362 114 D HA -0.127 4.513 4.640 -0.000 0.000 0.215 114 D C 0.555 176.848 176.300 -0.012 0.000 0.978 114 D CA 0.152 54.141 54.000 -0.018 0.000 0.921 114 D CB -0.663 40.120 40.800 -0.028 0.000 0.895 114 D HN -0.116 nan 8.370 nan 0.000 0.494 115 L N 1.585 122.804 121.223 -0.006 0.000 2.667 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.296 115 L C -0.434 176.435 176.870 -0.001 0.000 1.252 115 L CA 0.608 55.447 54.840 -0.002 0.000 0.891 115 L CB -0.553 41.508 42.059 0.003 0.000 1.141 115 L HN 0.196 nan 8.230 nan 0.000 0.501 116 N N 3.172 121.872 118.700 -0.000 0.000 2.411 116 N HA 0.075 4.815 4.740 -0.000 0.000 0.282 116 N C 0.947 176.459 175.510 0.004 0.000 1.322 116 N CA 0.697 53.748 53.050 0.001 0.000 0.943 116 N CB -0.146 38.342 38.487 0.001 0.000 1.266 116 N HN 0.718 nan 8.380 nan 0.000 0.486 117 T N -1.500 113.056 114.554 0.004 0.000 10.222 117 T HA -0.373 3.977 4.350 -0.000 0.000 0.382 117 T C 0.517 175.221 174.700 0.006 0.000 1.698 117 T CA 1.702 63.805 62.100 0.006 0.000 2.662 117 T CB -2.959 65.913 68.868 0.007 0.000 2.712 117 T HN 1.979 nan 8.240 nan 0.000 1.066 118 T N -0.548 114.010 114.554 0.006 0.000 0.543 118 T HA 0.191 4.541 4.350 -0.000 0.000 0.774 118 T C -0.803 173.905 174.700 0.012 0.000 0.992 118 T CA 1.102 63.208 62.100 0.009 0.000 4.075 118 T CB -1.231 67.641 68.868 0.006 0.000 2.302 118 T HN 2.134 nan 8.240 nan 0.000 0.398 119 D N 1.545 121.955 120.400 0.017 0.000 2.926 119 D HA 0.339 4.979 4.640 -0.000 0.000 0.272 119 D C 1.264 177.584 176.300 0.034 0.000 1.172 119 D CA -0.237 53.777 54.000 0.023 0.000 0.731 119 D CB -0.136 40.678 40.800 0.023 0.000 1.282 119 D HN 1.045 nan 8.370 nan 0.000 0.430 120 L N 0.221 121.469 121.223 0.043 0.000 2.012 120 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 120 L C 1.862 178.787 176.870 0.091 0.000 1.073 120 L CA 1.033 55.913 54.840 0.066 0.000 0.748 120 L CB -0.697 41.401 42.059 0.065 0.000 0.891 120 L HN 0.435 nan 8.230 nan 0.000 0.431 121 E N 1.152 121.400 120.200 0.080 0.000 2.051 121 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 121 E C 2.444 179.068 176.600 0.042 0.000 0.991 121 E CA 1.187 57.632 56.400 0.075 0.000 0.799 121 E CB -0.288 29.446 29.700 0.057 0.000 0.748 121 E HN 0.602 nan 8.360 nan 0.000 0.449 122 A N 1.828 124.667 122.820 0.031 0.000 1.865 122 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 122 A C 2.429 180.024 177.584 0.017 0.000 1.191 122 A CA 2.030 54.077 52.037 0.017 0.000 0.623 122 A CB -0.876 18.133 19.000 0.015 0.000 0.826 122 A HN 0.305 nan 8.150 nan 0.000 0.444 123 A N -0.192 122.647 122.820 0.030 0.000 1.841 123 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 123 A C 2.598 180.204 177.584 0.036 0.000 1.199 123 A CA 2.755 54.812 52.037 0.033 0.000 0.621 123 A CB -1.368 17.658 19.000 0.043 0.000 0.835 123 A HN 1.227 nan 8.150 nan 0.000 0.445 124 A N -0.485 122.376 122.820 0.068 0.000 1.883 124 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 124 A C 2.255 179.814 177.584 -0.040 0.000 1.186 124 A CA 1.852 53.924 52.037 0.059 0.000 0.624 124 A CB -0.552 18.556 19.000 0.180 0.000 0.822 124 A HN 0.570 nan 8.150 nan 0.000 0.444 125 R N -1.170 119.302 120.500 -0.048 0.000 2.083 125 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 125 R C 2.344 178.610 176.300 -0.057 0.000 1.137 125 R CA 1.942 57.995 56.100 -0.077 0.000 0.951 125 R CB -0.440 29.829 30.300 -0.052 0.000 0.851 125 R HN 0.573 nan 8.270 nan 0.000 0.434 126 M N 0.163 119.745 119.600 -0.030 0.000 2.108 126 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 126 M C 2.292 178.576 176.300 -0.027 0.000 1.066 126 M CA 1.661 56.947 55.300 -0.023 0.000 1.107 126 M CB -0.351 32.243 32.600 -0.010 0.000 1.356 126 M HN 0.160 nan 8.290 nan 0.000 0.406 127 I N 0.186 120.743 120.570 -0.022 0.000 2.087 127 I HA -0.372 3.798 4.170 -0.000 0.000 0.240 127 I C 2.708 178.800 176.117 -0.040 0.000 1.054 127 I CA 1.682 62.970 61.300 -0.020 0.000 1.311 127 I CB -0.586 37.411 38.000 -0.006 0.000 1.024 127 I HN 0.324 nan 8.210 nan 0.000 0.402 128 A N 0.774 123.552 122.820 -0.070 0.000 1.873 128 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 128 A C 2.366 179.910 177.584 -0.066 0.000 1.193 128 A CA 2.182 54.167 52.037 -0.087 0.000 0.629 128 A CB -1.579 17.338 19.000 -0.138 0.000 0.826 128 A HN 0.511 nan 8.150 nan 0.000 0.447 129 G N -0.058 108.706 108.800 -0.061 0.000 2.639 129 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.216 129 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.216 129 G C 1.958 176.834 174.900 -0.041 0.000 1.267 129 G CA 2.356 47.427 45.100 -0.049 0.000 0.801 129 G HN 0.900 nan 8.290 nan 0.000 0.592 130 S N 1.329 117.008 115.700 -0.036 0.000 2.423 130 S HA 0.168 4.638 4.470 -0.000 0.000 0.231 130 S C 2.585 177.161 174.600 -0.039 0.000 1.014 130 S CA 1.424 59.602 58.200 -0.036 0.000 0.965 130 S CB -0.450 62.731 63.200 -0.031 0.000 0.785 130 S HN 0.702 nan 8.310 nan 0.000 0.495 131 A N 3.216 126.015 122.820 -0.035 0.000 1.859 131 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 131 A C 2.403 179.965 177.584 -0.036 0.000 1.198 131 A CA 1.685 53.703 52.037 -0.032 0.000 0.629 131 A CB -0.731 18.251 19.000 -0.030 0.000 0.830 131 A HN 0.523 nan 8.150 nan 0.000 0.446 132 R N -0.718 119.758 120.500 -0.039 0.000 2.083 132 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 132 R C 2.616 178.895 176.300 -0.036 0.000 1.137 132 R CA 1.433 57.511 56.100 -0.037 0.000 0.951 132 R CB -0.757 29.519 30.300 -0.040 0.000 0.851 132 R HN 0.581 nan 8.270 nan 0.000 0.434 133 S N 0.633 116.309 115.700 -0.039 0.000 2.406 133 S HA -0.273 4.197 4.470 -0.000 0.000 0.242 133 S C 1.858 176.430 174.600 -0.046 0.000 1.079 133 S CA 1.991 60.166 58.200 -0.042 0.000 1.133 133 S CB -0.171 63.001 63.200 -0.046 0.000 1.005 133 S HN 0.303 nan 8.310 nan 0.000 0.443 134 M N -0.146 119.421 119.600 -0.054 0.000 2.216 134 M HA 0.163 4.643 4.480 -0.000 0.000 0.264 134 M C 1.507 177.786 176.300 -0.035 0.000 1.080 134 M CA 2.270 57.534 55.300 -0.059 0.000 1.153 134 M CB -0.396 32.154 32.600 -0.082 0.000 1.356 134 M HN 0.568 nan 8.290 nan 0.000 0.432 135 G N -0.443 108.339 108.800 -0.030 0.000 4.199 135 G HA2 0.067 4.027 3.960 -0.000 0.000 0.220 135 G HA3 0.067 4.027 3.960 -0.000 0.000 0.220 135 G C -0.489 174.398 174.900 -0.022 0.000 0.841 135 G CA -0.090 44.998 45.100 -0.021 0.000 0.973 135 G HN 0.237 nan 8.290 nan 0.000 0.743 136 V N 2.804 122.702 119.914 -0.025 0.000 2.096 136 V HA 0.306 4.426 4.120 -0.000 0.000 0.259 136 V C 0.619 176.697 176.094 -0.028 0.000 1.420 136 V CA -0.256 62.031 62.300 -0.022 0.000 1.336 136 V CB -0.114 31.697 31.823 -0.020 0.000 1.394 136 V HN 0.374 nan 8.190 nan 0.000 0.494 137 E N 1.475 121.659 120.200 -0.027 0.000 2.385 137 E HA 0.430 4.780 4.350 -0.000 0.000 0.254 137 E C -0.173 176.405 176.600 -0.037 0.000 1.228 137 E CA -0.672 55.708 56.400 -0.033 0.000 0.956 137 E CB 1.517 31.200 29.700 -0.028 0.000 1.116 137 E HN 0.447 nan 8.360 nan 0.000 0.507 138 V N -0.738 119.147 119.914 -0.049 0.000 2.364 138 V HA 0.598 4.718 4.120 -0.000 0.000 0.272 138 V C -0.093 175.978 176.094 -0.038 0.000 1.036 138 V CA -0.294 61.971 62.300 -0.058 0.000 0.880 138 V CB 0.406 32.166 31.823 -0.104 0.000 0.991 138 V HN 0.401 nan 8.190 nan 0.000 0.460 139 V N 0.000 119.903 119.914 -0.018 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 139 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556