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 3b5e_1_A DATA FIRST_RESID 7 DATA SEQUENCE ENSPLLTDLA FPYRLLGAGK ESRECLFLLH GSGVDETTLV PLARRIAPTA DATA SEQUENCE TLVAARGRIP QEDGFRWFER IDPTRFEQKS ILAETAAFAA FTNEAAKRHG DATA SEQUENCE LNLDHATFLG YSNGANLVSS LXLLHPGIVR LAALLRPXPV LDHVPATDLA DATA SEQUENCE GIRTLIIAGA ADETYGPFVP ALVTLLSRHG AEVDARIIPS GHDIGDPDAA DATA SEQUENCE IVRQWLAGP 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.589 176.600 -0.018 0.000 1.382 7 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 7 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 8 N N 1.413 120.102 118.700 -0.018 0.000 2.354 8 N HA 0.036 4.776 4.740 -0.000 0.000 0.179 8 N C -0.306 175.186 175.510 -0.030 0.000 1.021 8 N CA 0.800 53.837 53.050 -0.021 0.000 0.887 8 N CB 0.308 38.784 38.487 -0.019 0.000 0.974 8 N HN 0.316 nan 8.380 nan 0.000 0.437 9 S N 1.760 117.439 115.700 -0.034 0.000 2.128 9 S HA 0.268 4.738 4.470 -0.000 0.000 0.157 9 S C -2.592 171.975 174.600 -0.054 0.000 1.650 9 S CA -1.034 57.138 58.200 -0.048 0.000 1.269 9 S CB 1.955 65.131 63.200 -0.040 0.000 1.227 9 S HN 0.149 nan 8.310 nan 0.000 0.405 10 P HA 0.112 nan 4.420 nan 0.000 0.272 10 P C -0.168 177.072 177.300 -0.099 0.000 1.240 10 P CA -0.640 62.422 63.100 -0.062 0.000 0.791 10 P CB 0.638 32.305 31.700 -0.054 0.000 0.978 11 L N 1.876 123.045 121.223 -0.089 0.000 2.500 11 L HA 0.091 4.431 4.340 -0.000 0.000 0.272 11 L C -0.207 176.570 176.870 -0.156 0.000 1.149 11 L CA 0.351 55.120 54.840 -0.119 0.000 0.897 11 L CB -0.872 41.138 42.059 -0.082 0.000 1.178 11 L HN 0.172 nan 8.230 nan 0.000 0.473 12 L N 5.029 126.079 121.223 -0.287 0.000 2.289 12 L HA 0.432 4.772 4.340 -0.000 0.000 0.285 12 L C 0.889 177.667 176.870 -0.153 0.000 1.049 12 L CA -0.196 54.470 54.840 -0.290 0.000 0.804 12 L CB 1.256 42.969 42.059 -0.576 0.000 1.195 12 L HN 0.762 nan 8.230 nan 0.000 0.428 13 T N -4.399 110.137 114.554 -0.031 0.000 3.111 13 T HA 0.058 4.408 4.350 -0.000 0.000 0.284 13 T C 0.564 175.310 174.700 0.076 0.000 0.983 13 T CA -0.235 61.880 62.100 0.025 0.000 0.900 13 T CB -0.069 68.791 68.868 -0.013 0.000 1.132 13 T HN 0.616 nan 8.240 nan 0.000 0.531 14 D N 1.084 121.552 120.400 0.113 0.000 2.339 14 D HA 0.193 4.833 4.640 -0.000 0.000 0.217 14 D C 0.737 177.143 176.300 0.176 0.000 1.050 14 D CA -0.266 53.804 54.000 0.117 0.000 0.856 14 D CB 0.067 40.921 40.800 0.090 0.000 0.922 14 D HN 0.419 nan 8.370 nan 0.000 0.518 15 L N -0.259 121.142 121.223 0.297 0.000 2.544 15 L HA 0.549 4.889 4.340 -0.000 0.000 0.256 15 L C 1.818 178.869 176.870 0.301 0.000 1.097 15 L CA -0.713 54.343 54.840 0.361 0.000 0.812 15 L CB 0.712 43.115 42.059 0.573 0.000 1.440 15 L HN -0.131 nan 8.230 nan 0.000 0.496 16 A N 0.041 123.072 122.820 0.351 0.000 1.972 16 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 16 A C 0.432 177.971 177.584 -0.076 0.000 1.169 16 A CA 1.416 53.559 52.037 0.177 0.000 0.635 16 A CB -0.299 18.885 19.000 0.307 0.000 0.810 16 A HN 0.378 nan 8.150 nan 0.000 0.446 17 F N -0.827 118.999 119.950 -0.206 0.000 2.520 17 F HA 0.500 5.027 4.527 -0.000 0.000 0.322 17 F C -2.502 173.232 175.800 -0.111 0.000 1.103 17 F CA -3.054 54.748 58.000 -0.330 0.000 0.926 17 F CB 1.579 40.142 39.000 -0.728 0.000 1.154 17 F HN -0.161 nan 8.300 nan 0.000 0.453 18 P HA 0.207 nan 4.420 nan 0.000 0.271 18 P C -1.538 175.932 177.300 0.284 0.000 1.218 18 P CA 0.093 63.262 63.100 0.114 0.000 0.780 18 P CB 0.350 32.004 31.700 -0.078 0.000 0.901 19 Y N -1.205 119.166 120.300 0.117 0.000 2.624 19 Y HA 0.657 5.207 4.550 -0.000 0.000 0.334 19 Y C -1.069 174.894 175.900 0.105 0.000 1.155 19 Y CA -1.465 56.735 58.100 0.167 0.000 1.046 19 Y CB 1.173 39.836 38.460 0.338 0.000 1.316 19 Y HN 0.181 nan 8.280 nan 0.000 0.457 20 R N 1.622 122.173 120.500 0.086 0.000 2.664 20 R HA 0.703 5.043 4.340 -0.000 0.000 0.286 20 R C -1.838 174.502 176.300 0.067 0.000 0.967 20 R CA -1.217 54.862 56.100 -0.035 0.000 0.933 20 R CB 2.352 32.650 30.300 -0.003 0.000 1.146 20 R HN 0.718 nan 8.270 nan 0.000 0.468 21 L N 3.750 124.950 121.223 -0.038 0.000 2.316 21 L HA 0.431 4.771 4.340 -0.000 0.000 0.280 21 L C -1.691 175.130 176.870 -0.082 0.000 1.006 21 L CA -0.438 54.358 54.840 -0.072 0.000 0.836 21 L CB 1.169 43.101 42.059 -0.213 0.000 1.221 21 L HN 0.433 nan 8.230 nan 0.000 0.418 22 L N 4.584 125.766 121.223 -0.068 0.000 2.334 22 L HA 0.791 5.131 4.340 -0.000 0.000 0.273 22 L C 1.172 178.006 176.870 -0.060 0.000 1.013 22 L CA -0.028 54.780 54.840 -0.053 0.000 0.816 22 L CB 1.781 43.822 42.059 -0.031 0.000 1.278 22 L HN 0.687 nan 8.230 nan 0.000 0.431 23 G N 1.127 109.900 108.800 -0.046 0.000 2.155 23 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.257 23 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.257 23 G C 1.004 175.876 174.900 -0.047 0.000 0.983 23 G CA 0.765 45.840 45.100 -0.041 0.000 0.676 23 G HN 0.988 nan 8.290 nan 0.000 0.528 24 A N -0.123 122.662 122.820 -0.057 0.000 2.125 24 A HA 0.377 4.697 4.320 -0.000 0.000 0.219 24 A C 2.445 180.009 177.584 -0.032 0.000 1.156 24 A CA 2.148 54.152 52.037 -0.055 0.000 0.671 24 A CB -0.360 18.597 19.000 -0.071 0.000 0.794 24 A HN 1.574 nan 8.150 nan 0.000 0.459 25 G N -0.803 107.981 108.800 -0.026 0.000 3.042 25 G HA2 0.203 4.163 3.960 -0.000 0.000 0.212 25 G HA3 0.203 4.163 3.960 -0.000 0.000 0.212 25 G C 0.621 175.510 174.900 -0.019 0.000 1.166 25 G CA -0.260 44.829 45.100 -0.018 0.000 0.767 25 G HN 0.476 nan 8.290 nan 0.000 0.546 26 K N -0.237 120.149 120.400 -0.023 0.000 2.098 26 K HA 0.297 4.617 4.320 -0.000 0.000 0.244 26 K C 0.976 177.562 176.600 -0.023 0.000 1.014 26 K CA -0.382 55.892 56.287 -0.021 0.000 0.917 26 K CB 1.477 33.965 32.500 -0.020 0.000 1.072 26 K HN -0.024 nan 8.250 nan 0.000 0.477 27 E N 0.653 120.840 120.200 -0.020 0.000 2.152 27 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 27 E C 0.693 177.276 176.600 -0.028 0.000 0.983 27 E CA 0.624 57.011 56.400 -0.022 0.000 0.818 27 E CB 0.170 29.860 29.700 -0.018 0.000 0.758 27 E HN 0.527 nan 8.360 nan 0.000 0.467 28 S N -0.204 115.480 115.700 -0.026 0.000 2.562 28 S HA 0.062 4.532 4.470 -0.000 0.000 0.281 28 S C 1.339 175.912 174.600 -0.045 0.000 1.333 28 S CA 0.192 58.375 58.200 -0.029 0.000 1.052 28 S CB 1.186 64.376 63.200 -0.016 0.000 0.884 28 S HN 0.464 nan 8.310 nan 0.000 0.506 29 R N 2.519 122.977 120.500 -0.070 0.000 2.307 29 R HA 0.208 4.548 4.340 -0.000 0.000 0.199 29 R C 0.082 176.343 176.300 -0.066 0.000 1.000 29 R CA 0.199 56.230 56.100 -0.115 0.000 1.023 29 R CB -1.174 28.973 30.300 -0.254 0.000 0.908 29 R HN 0.702 nan 8.270 nan 0.000 0.473 30 E N 1.067 121.263 120.200 -0.007 0.000 2.331 30 E HA 0.331 4.681 4.350 -0.000 0.000 0.272 30 E C 0.066 176.673 176.600 0.010 0.000 1.036 30 E CA -0.247 56.182 56.400 0.048 0.000 0.864 30 E CB 1.201 30.935 29.700 0.056 0.000 1.035 30 E HN 0.601 nan 8.360 nan 0.000 0.408 31 C N 1.372 120.684 119.300 0.019 0.000 2.626 31 C HA 0.757 5.217 4.460 -0.000 0.000 0.310 31 C C -0.941 174.024 174.990 -0.042 0.000 1.191 31 C CA -1.134 57.855 59.018 -0.049 0.000 1.517 31 C CB -0.003 27.676 27.740 -0.102 0.000 2.102 31 C HN 0.466 nan 8.230 nan 0.000 0.479 32 L N 2.949 124.115 121.223 -0.096 0.000 2.333 32 L HA 0.579 4.919 4.340 -0.000 0.000 0.280 32 L C -0.406 176.360 176.870 -0.174 0.000 1.004 32 L CA -0.125 54.676 54.840 -0.064 0.000 0.820 32 L CB 0.958 43.011 42.059 -0.010 0.000 1.247 32 L HN 0.673 nan 8.230 nan 0.000 0.416 33 F N 4.230 123.996 119.950 -0.306 0.000 2.420 33 F HA 0.461 4.988 4.527 -0.000 0.000 0.352 33 F C 0.117 175.867 175.800 -0.082 0.000 1.108 33 F CA -0.257 57.601 58.000 -0.238 0.000 1.162 33 F CB 0.647 39.333 39.000 -0.524 0.000 1.118 33 F HN 0.161 nan 8.300 nan 0.000 0.510 34 L N 5.482 126.804 121.223 0.164 0.000 2.313 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.283 34 L C -1.119 175.853 176.870 0.169 0.000 1.013 34 L CA -0.871 54.055 54.840 0.143 0.000 0.816 34 L CB 1.462 43.602 42.059 0.134 0.000 1.236 34 L HN 0.391 nan 8.230 nan 0.000 0.419 35 L N 3.157 124.398 121.223 0.031 0.000 2.377 35 L HA 0.333 4.673 4.340 -0.000 0.000 0.270 35 L C 0.019 176.907 176.870 0.030 0.000 0.991 35 L CA -0.523 54.223 54.840 -0.157 0.000 0.851 35 L CB 0.952 42.477 42.059 -0.890 0.000 1.218 35 L HN 0.544 nan 8.230 nan 0.000 0.420 36 H N 0.609 119.943 119.070 0.439 0.000 2.822 36 H HA 0.531 5.086 4.556 -0.000 0.000 0.373 36 H C 0.686 176.246 175.328 0.387 0.000 1.223 36 H CA -0.207 56.080 56.048 0.399 0.000 1.436 36 H CB 0.350 30.320 29.762 0.346 0.000 1.439 36 H HN 0.604 nan 8.280 nan 0.000 0.618 37 G N 0.196 109.267 108.800 0.452 0.000 2.634 37 G HA2 0.303 4.263 3.960 -0.000 0.000 0.255 37 G HA3 0.303 4.263 3.960 -0.000 0.000 0.255 37 G C -0.234 174.840 174.900 0.290 0.000 1.205 37 G CA -0.321 44.868 45.100 0.148 0.000 0.884 37 G HN 1.000 nan 8.290 nan 0.000 0.549 38 S N -0.821 114.934 115.700 0.092 0.000 2.562 38 S HA 0.448 4.918 4.470 -0.000 0.000 0.281 38 S C 1.360 176.005 174.600 0.076 0.000 1.333 38 S CA 0.536 58.783 58.200 0.078 0.000 1.052 38 S CB 1.054 64.248 63.200 -0.009 0.000 0.884 38 S HN 2.428 nan 8.310 nan 0.000 0.506 39 G N 0.753 109.571 108.800 0.030 0.000 2.176 39 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.253 39 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.253 39 G C 0.150 175.022 174.900 -0.045 0.000 0.979 39 G CA 0.431 45.513 45.100 -0.030 0.000 0.641 39 G HN 2.027 nan 8.290 nan 0.000 0.530 40 V N -2.766 117.137 119.914 -0.019 0.000 3.119 40 V HA 0.984 5.104 4.120 -0.000 0.000 0.309 40 V C -0.088 175.858 176.094 -0.246 0.000 1.304 40 V CA -0.041 62.222 62.300 -0.062 0.000 1.057 40 V CB 1.779 33.625 31.823 0.038 0.000 1.150 40 V HN 0.578 nan 8.190 nan 0.000 0.474 41 D N -1.288 118.969 120.400 -0.238 0.000 2.727 41 D HA 0.314 4.954 4.640 -0.000 0.000 0.264 41 D C 0.780 176.918 176.300 -0.270 0.000 1.101 41 D CA 0.129 53.930 54.000 -0.331 0.000 1.122 41 D CB 0.578 41.393 40.800 0.025 0.000 1.390 41 D HN 0.683 nan 8.370 nan 0.000 0.606 42 E N -0.432 119.731 120.200 -0.062 0.000 2.409 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.198 42 E C 1.229 177.906 176.600 0.128 0.000 1.024 42 E CA 1.536 58.039 56.400 0.172 0.000 0.861 42 E CB -1.010 28.801 29.700 0.186 0.000 0.788 42 E HN 0.590 nan 8.360 nan 0.000 0.521 43 T N -1.282 113.311 114.554 0.065 0.000 3.055 43 T HA -0.071 4.278 4.350 -0.000 0.000 0.265 43 T C 1.918 176.657 174.700 0.065 0.000 1.111 43 T CA 1.312 63.446 62.100 0.057 0.000 1.118 43 T CB -0.600 68.288 68.868 0.032 0.000 0.909 43 T HN 0.281 nan 8.240 nan 0.000 0.501 44 T N 0.606 115.212 114.554 0.086 0.000 2.951 44 T HA 0.180 4.530 4.350 -0.000 0.000 0.268 44 T C 1.744 176.493 174.700 0.082 0.000 1.073 44 T CA 0.414 62.565 62.100 0.085 0.000 1.134 44 T CB -0.540 68.395 68.868 0.111 0.000 0.884 44 T HN 0.418 nan 8.240 nan 0.000 0.479 45 L N 0.793 122.083 121.223 0.112 0.000 2.607 45 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 45 L C 2.353 179.254 176.870 0.053 0.000 1.123 45 L CA -0.123 54.764 54.840 0.078 0.000 0.890 45 L CB -0.087 42.042 42.059 0.116 0.000 1.103 45 L HN 0.144 nan 8.230 nan 0.000 0.468 46 V N 0.962 120.908 119.914 0.053 0.000 2.307 46 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 46 V C -0.171 175.934 176.094 0.019 0.000 1.045 46 V CA 1.898 64.219 62.300 0.036 0.000 1.024 46 V CB -1.283 30.561 31.823 0.034 0.000 0.651 46 V HN 0.344 nan 8.190 nan 0.000 0.449 47 P HA -0.167 nan 4.420 nan 0.000 0.215 47 P C 1.939 179.239 177.300 -0.001 0.000 1.153 47 P CA 1.281 64.384 63.100 0.004 0.000 0.853 47 P CB -0.052 31.649 31.700 0.001 0.000 0.788 48 L N -0.399 120.820 121.223 -0.006 0.000 2.017 48 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 48 L C 2.305 179.177 176.870 0.002 0.000 1.073 48 L CA 2.134 56.966 54.840 -0.013 0.000 0.745 48 L CB -1.439 40.600 42.059 -0.033 0.000 0.894 48 L HN -0.117 nan 8.230 nan 0.000 0.432 49 A N -0.412 122.414 122.820 0.011 0.000 1.908 49 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 49 A C 2.407 179.999 177.584 0.014 0.000 1.181 49 A CA 2.026 54.074 52.037 0.018 0.000 0.627 49 A CB -0.611 18.402 19.000 0.021 0.000 0.818 49 A HN 0.518 nan 8.150 nan 0.000 0.445 50 R N -1.014 119.492 120.500 0.009 0.000 2.092 50 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 50 R C 2.386 178.690 176.300 0.007 0.000 1.119 50 R CA 1.456 57.559 56.100 0.005 0.000 0.970 50 R CB -0.228 30.073 30.300 0.003 0.000 0.864 50 R HN 0.486 nan 8.270 nan 0.000 0.440 51 R N 0.139 120.643 120.500 0.007 0.000 2.153 51 R HA 0.042 4.382 4.340 -0.000 0.000 0.218 51 R C 2.154 178.463 176.300 0.016 0.000 1.072 51 R CA 0.822 56.927 56.100 0.008 0.000 0.990 51 R CB -0.078 30.224 30.300 0.004 0.000 0.889 51 R HN 0.197 nan 8.270 nan 0.000 0.452 52 I N 0.150 120.732 120.570 0.021 0.000 2.202 52 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 52 I C 0.791 176.929 176.117 0.035 0.000 1.091 52 I CA 0.945 62.267 61.300 0.036 0.000 1.368 52 I CB 0.110 38.140 38.000 0.050 0.000 1.058 52 I HN 0.050 nan 8.210 nan 0.000 0.410 53 A N 0.331 123.167 122.820 0.026 0.000 3.156 53 A HA 0.404 4.724 4.320 -0.000 0.000 0.311 53 A C -2.038 175.551 177.584 0.009 0.000 1.129 53 A CA -0.811 51.239 52.037 0.021 0.000 0.809 53 A CB -0.072 18.943 19.000 0.026 0.000 1.257 53 A HN -0.042 nan 8.150 nan 0.000 0.491 54 P HA -0.115 nan 4.420 nan 0.000 0.228 54 P C 1.134 178.431 177.300 -0.005 0.000 1.151 54 P CA 2.016 65.116 63.100 0.001 0.000 0.770 54 P CB 0.017 31.718 31.700 0.002 0.000 0.786 55 T N -5.225 109.326 114.554 -0.005 0.000 3.040 55 T HA 0.524 4.874 4.350 -0.000 0.000 0.266 55 T C 0.767 175.457 174.700 -0.017 0.000 1.005 55 T CA -0.316 61.778 62.100 -0.011 0.000 0.906 55 T CB -0.246 68.616 68.868 -0.010 0.000 1.082 55 T HN 0.035 nan 8.240 nan 0.000 0.531 56 A N 1.819 124.631 122.820 -0.014 0.000 2.445 56 A HA 0.529 4.848 4.320 -0.000 0.000 0.242 56 A C 0.583 178.141 177.584 -0.042 0.000 1.075 56 A CA -0.244 51.780 52.037 -0.022 0.000 0.777 56 A CB -0.152 18.841 19.000 -0.011 0.000 1.013 56 A HN 0.393 nan 8.150 nan 0.000 0.493 57 T N 2.946 117.464 114.554 -0.061 0.000 2.834 57 T HA 0.386 4.736 4.350 -0.000 0.000 0.298 57 T C -0.040 174.582 174.700 -0.129 0.000 0.966 57 T CA 0.462 62.505 62.100 -0.095 0.000 1.141 57 T CB -0.317 68.485 68.868 -0.110 0.000 0.905 57 T HN 0.380 nan 8.240 nan 0.000 0.535 58 L N 3.699 124.848 121.223 -0.124 0.000 2.296 58 L HA 0.502 4.842 4.340 -0.000 0.000 0.286 58 L C -0.284 176.485 176.870 -0.168 0.000 1.023 58 L CA -1.116 53.647 54.840 -0.129 0.000 0.812 58 L CB 1.559 43.585 42.059 -0.055 0.000 1.223 58 L HN 0.331 nan 8.230 nan 0.000 0.421 59 V N 3.107 122.850 119.914 -0.286 0.000 2.304 59 V HA 0.360 4.480 4.120 -0.000 0.000 0.269 59 V C 0.601 176.706 176.094 0.018 0.000 1.036 59 V CA -0.421 61.740 62.300 -0.230 0.000 0.840 59 V CB 1.111 32.500 31.823 -0.724 0.000 1.036 59 V HN 0.834 nan 8.190 nan 0.000 0.466 60 A N 4.749 127.659 122.820 0.149 0.000 2.506 60 A HA 0.789 5.109 4.320 -0.000 0.000 0.320 60 A C 0.584 178.378 177.584 0.351 0.000 1.424 60 A CA -0.114 52.054 52.037 0.219 0.000 1.044 60 A CB 0.142 19.234 19.000 0.154 0.000 1.140 60 A HN 1.023 nan 8.150 nan 0.000 0.538 61 A N 2.733 125.832 122.820 0.465 0.000 2.293 61 A HA 0.712 5.032 4.320 -0.000 0.000 0.302 61 A C 0.479 178.418 177.584 0.592 0.000 1.119 61 A CA -0.615 51.769 52.037 0.577 0.000 0.823 61 A CB 0.480 19.923 19.000 0.739 0.000 1.097 61 A HN 0.860 nan 8.150 nan 0.000 0.491 62 R N 1.316 122.035 120.500 0.364 0.000 2.445 62 R HA 0.491 4.831 4.340 -0.000 0.000 0.308 62 R C 0.422 176.545 176.300 -0.294 0.000 0.961 62 R CA -0.170 55.974 56.100 0.073 0.000 0.862 62 R CB 1.300 31.466 30.300 -0.222 0.000 1.144 62 R HN 0.956 nan 8.270 nan 0.000 0.447 63 G N 2.214 110.496 108.800 -0.863 0.000 2.554 63 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.238 63 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.238 63 G C 0.260 174.910 174.900 -0.416 0.000 1.259 63 G CA -0.465 43.956 45.100 -1.131 0.000 0.843 63 G HN 0.723 nan 8.290 nan 0.000 0.582 64 R N 0.336 120.674 120.500 -0.270 0.000 2.317 64 R HA 0.175 4.515 4.340 -0.000 0.000 0.208 64 R C 0.216 176.487 176.300 -0.048 0.000 0.914 64 R CA 0.123 56.090 56.100 -0.221 0.000 1.060 64 R CB 0.275 30.365 30.300 -0.351 0.000 1.015 64 R HN 0.409 nan 8.270 nan 0.000 0.498 65 I N 2.562 123.137 120.570 0.008 0.000 2.339 65 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 65 I C -2.373 173.797 176.117 0.088 0.000 0.994 65 I CA -2.757 58.570 61.300 0.045 0.000 1.191 65 I CB 1.846 39.859 38.000 0.021 0.000 1.343 65 I HN -0.321 nan 8.210 nan 0.000 0.458 66 P HA 0.062 nan 4.420 nan 0.000 0.268 66 P C -1.134 176.063 177.300 -0.172 0.000 1.205 66 P CA -0.266 62.746 63.100 -0.146 0.000 0.771 66 P CB 0.458 32.089 31.700 -0.116 0.000 0.858 67 Q N 2.470 122.099 119.800 -0.286 0.000 2.483 67 Q HA 0.132 4.472 4.340 -0.000 0.000 0.245 67 Q C -0.263 175.604 176.000 -0.222 0.000 0.902 67 Q CA -0.450 55.243 55.803 -0.183 0.000 0.767 67 Q CB 0.618 29.285 28.738 -0.118 0.000 1.341 67 Q HN 0.297 nan 8.270 nan 0.000 0.453 68 E N 1.743 121.841 120.200 -0.169 0.000 3.422 68 E HA -0.314 4.035 4.350 -0.000 0.000 0.426 68 E C -0.191 176.273 176.600 -0.227 0.000 1.588 68 E CA 2.064 58.371 56.400 -0.154 0.000 1.437 68 E CB -0.640 28.999 29.700 -0.103 0.000 1.496 68 E HN 0.863 nan 8.360 nan 0.000 0.445 69 D N 1.467 121.746 120.400 -0.202 0.000 2.340 69 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 69 D C 0.901 176.988 176.300 -0.355 0.000 1.039 69 D CA 1.071 54.938 54.000 -0.222 0.000 0.866 69 D CB 0.233 40.961 40.800 -0.120 0.000 0.913 69 D HN 0.280 nan 8.370 nan 0.000 0.523 70 G N -0.704 107.811 108.800 -0.476 0.000 3.264 70 G HA2 0.595 4.555 3.960 -0.000 0.000 0.168 70 G HA3 0.595 4.555 3.960 -0.000 0.000 0.168 70 G C -0.994 173.220 174.900 -1.143 0.000 1.145 70 G CA -0.489 44.234 45.100 -0.629 0.000 0.855 70 G HN 0.025 nan 8.290 nan 0.000 0.629 71 F N -0.935 118.935 119.950 -0.134 0.000 2.662 71 F HA 0.716 5.243 4.527 -0.000 0.000 0.312 71 F C 0.201 175.958 175.800 -0.072 0.000 1.113 71 F CA -0.949 56.976 58.000 -0.125 0.000 0.951 71 F CB 2.270 41.164 39.000 -0.176 0.000 1.344 71 F HN 0.707 nan 8.300 nan 0.000 0.462 72 R N -0.942 119.545 120.500 -0.020 0.000 2.817 72 R HA 0.515 4.855 4.340 -0.000 0.000 0.268 72 R C -1.144 174.920 176.300 -0.394 0.000 1.027 72 R CA -0.861 55.118 56.100 -0.201 0.000 0.928 72 R CB 1.285 31.515 30.300 -0.116 0.000 1.228 72 R HN 0.755 nan 8.270 nan 0.000 0.469 73 W N 0.088 121.238 121.300 -0.250 0.000 2.704 73 W HA 0.265 4.925 4.660 -0.000 0.000 0.266 73 W C -0.025 176.464 176.519 -0.051 0.000 1.266 73 W CA 0.260 57.480 57.345 -0.208 0.000 1.377 73 W CB 0.405 29.629 29.460 -0.392 0.000 1.082 73 W HN 0.416 nan 8.180 nan 0.000 0.608 74 F N -2.416 117.634 119.950 0.167 0.000 2.719 74 F HA 0.443 4.970 4.527 -0.000 0.000 0.309 74 F C -0.416 175.461 175.800 0.128 0.000 1.138 74 F CA -2.029 56.045 58.000 0.123 0.000 0.943 74 F CB 0.350 39.406 39.000 0.093 0.000 1.304 74 F HN -0.429 nan 8.300 nan 0.000 0.445 75 E N 1.595 122.026 120.200 0.384 0.000 2.373 75 E HA 0.193 4.543 4.350 -0.000 0.000 0.267 75 E C -0.721 176.119 176.600 0.400 0.000 1.032 75 E CA -0.304 56.261 56.400 0.275 0.000 0.889 75 E CB 1.436 31.247 29.700 0.185 0.000 0.984 75 E HN 0.676 nan 8.360 nan 0.000 0.425 76 R N 2.698 123.370 120.500 0.287 0.000 2.460 76 R HA 0.308 4.648 4.340 -0.000 0.000 0.303 76 R C 1.044 177.368 176.300 0.040 0.000 0.968 76 R CA -0.374 55.862 56.100 0.227 0.000 0.889 76 R CB 0.640 31.054 30.300 0.189 0.000 1.123 76 R HN 0.510 nan 8.270 nan 0.000 0.455 77 I N 1.208 121.736 120.570 -0.070 0.000 2.385 77 I HA 0.053 4.223 4.170 -0.000 0.000 0.244 77 I C 0.219 176.276 176.117 -0.100 0.000 1.089 77 I CA 0.884 62.141 61.300 -0.072 0.000 1.410 77 I CB 0.166 38.116 38.000 -0.082 0.000 1.117 77 I HN 0.530 nan 8.210 nan 0.000 0.429 78 D N -1.203 119.089 120.400 -0.180 0.000 2.622 78 D HA 0.272 4.912 4.640 -0.000 0.000 0.255 78 D C -2.704 173.461 176.300 -0.224 0.000 1.246 78 D CA -1.179 52.733 54.000 -0.145 0.000 0.795 78 D CB 1.878 42.611 40.800 -0.112 0.000 1.369 78 D HN -0.316 nan 8.370 nan 0.000 0.425 79 P HA -0.041 nan 4.420 nan 0.000 0.261 79 P C 0.678 177.889 177.300 -0.150 0.000 1.173 79 P CA 1.239 64.292 63.100 -0.078 0.000 0.760 79 P CB 0.121 31.835 31.700 0.024 0.000 0.783 80 T N -0.008 114.441 114.554 -0.176 0.000 7.013 80 T HA -0.241 4.108 4.350 -0.000 0.000 0.288 80 T C 0.157 174.565 174.700 -0.486 0.000 2.146 80 T CA 0.717 62.694 62.100 -0.205 0.000 3.498 80 T CB -1.962 66.804 68.868 -0.171 0.000 1.517 80 T HN 0.578 nan 8.240 nan 0.000 1.113 81 R N 0.506 120.522 120.500 -0.806 0.000 2.476 81 R HA 0.705 5.045 4.340 -0.000 0.000 0.305 81 R C -1.254 174.554 176.300 -0.821 0.000 0.965 81 R CA -0.588 55.142 56.100 -0.616 0.000 0.867 81 R CB 1.136 31.257 30.300 -0.298 0.000 1.176 81 R HN 0.254 nan 8.270 nan 0.000 0.447 82 F N 0.321 120.282 119.950 0.017 0.000 2.561 82 F HA 0.288 4.815 4.527 0.000 0.000 0.321 82 F C 0.661 176.471 175.800 0.018 0.000 1.065 82 F CA -1.013 57.031 58.000 0.074 0.000 0.934 82 F CB 1.494 40.594 39.000 0.166 0.000 1.215 82 F HN 0.319 nan 8.300 nan 0.000 0.471 83 E N 1.971 122.307 120.200 0.227 0.000 2.299 83 E HA 0.014 4.364 4.350 -0.000 0.000 0.272 83 E C 0.360 176.999 176.600 0.066 0.000 1.043 83 E CA -0.182 56.287 56.400 0.115 0.000 0.895 83 E CB 0.805 30.575 29.700 0.117 0.000 1.011 83 E HN 0.593 nan 8.360 nan 0.000 0.432 84 Q N 2.492 122.303 119.800 0.018 0.000 2.123 84 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 84 Q C 1.958 177.948 176.000 -0.017 0.000 0.966 84 Q CA 0.947 56.732 55.803 -0.030 0.000 0.845 84 Q CB -0.392 28.328 28.738 -0.030 0.000 0.907 84 Q HN 0.323 nan 8.270 nan 0.000 0.439 85 K N 0.729 121.140 120.400 0.018 0.000 2.103 85 K HA -0.107 4.212 4.320 -0.000 0.000 0.207 85 K C 2.313 178.942 176.600 0.048 0.000 1.048 85 K CA 1.446 57.752 56.287 0.033 0.000 0.930 85 K CB -0.528 31.996 32.500 0.040 0.000 0.716 85 K HN 0.331 nan 8.250 nan 0.000 0.444 86 S N -0.186 115.554 115.700 0.066 0.000 2.368 86 S HA -0.016 4.454 4.470 -0.000 0.000 0.224 86 S C 1.874 176.532 174.600 0.095 0.000 1.029 86 S CA 1.542 59.811 58.200 0.116 0.000 0.988 86 S CB -0.387 62.923 63.200 0.183 0.000 0.838 86 S HN 0.536 nan 8.310 nan 0.000 0.462 87 I N 1.050 121.576 120.570 -0.073 0.000 2.163 87 I HA -0.187 3.983 4.170 -0.000 0.000 0.243 87 I C 2.109 178.178 176.117 -0.079 0.000 1.085 87 I CA 0.855 61.976 61.300 -0.298 0.000 1.347 87 I CB -0.375 37.269 38.000 -0.593 0.000 1.044 87 I HN 0.290 nan 8.210 nan 0.000 0.408 88 L N 0.752 121.958 121.223 -0.029 0.000 2.046 88 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 88 L C 2.678 179.616 176.870 0.112 0.000 1.077 88 L CA 2.204 57.069 54.840 0.041 0.000 0.747 88 L CB -1.236 40.841 42.059 0.030 0.000 0.896 88 L HN 0.210 nan 8.230 nan 0.000 0.432 89 A N -1.095 121.790 122.820 0.108 0.000 1.873 89 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 89 A C 2.198 179.894 177.584 0.187 0.000 1.186 89 A CA 1.290 53.406 52.037 0.132 0.000 0.616 89 A CB -0.338 18.728 19.000 0.109 0.000 0.823 89 A HN 0.381 nan 8.150 nan 0.000 0.442 90 E N -0.062 120.275 120.200 0.229 0.000 2.107 90 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 90 E C 2.324 179.150 176.600 0.377 0.000 0.982 90 E CA 1.734 58.355 56.400 0.369 0.000 0.809 90 E CB -0.896 29.062 29.700 0.430 0.000 0.756 90 E HN 0.824 nan 8.360 nan 0.000 0.459 91 T N -0.285 114.407 114.554 0.229 0.000 2.746 91 T HA -0.034 4.315 4.350 -0.000 0.000 0.267 91 T C 2.156 176.880 174.700 0.040 0.000 1.039 91 T CA 1.445 63.638 62.100 0.155 0.000 1.142 91 T CB -0.311 68.642 68.868 0.142 0.000 0.866 91 T HN 0.126 nan 8.240 nan 0.000 0.444 92 A N 2.176 125.039 122.820 0.070 0.000 1.877 92 A HA 0.263 4.582 4.320 -0.000 0.000 0.216 92 A C 2.866 180.448 177.584 -0.004 0.000 1.186 92 A CA 2.137 54.112 52.037 -0.103 0.000 0.620 92 A CB -1.496 17.580 19.000 0.126 0.000 0.822 92 A HN 0.775 nan 8.150 nan 0.000 0.443 93 A N -1.428 121.510 122.820 0.197 0.000 1.902 93 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 93 A C 2.078 179.935 177.584 0.455 0.000 1.181 93 A CA 1.681 53.929 52.037 0.352 0.000 0.623 93 A CB -0.732 18.533 19.000 0.442 0.000 0.818 93 A HN 0.629 nan 8.150 nan 0.000 0.443 94 F N 0.722 120.786 119.950 0.191 0.000 2.186 94 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 94 F C 2.540 178.307 175.800 -0.055 0.000 1.090 94 F CA 0.891 58.798 58.000 -0.155 0.000 1.307 94 F CB -0.327 38.450 39.000 -0.370 0.000 1.019 94 F HN 0.263 nan 8.300 nan 0.000 0.489 95 A N 0.411 123.187 122.820 -0.073 0.000 1.865 95 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 95 A C 2.442 179.924 177.584 -0.171 0.000 1.191 95 A CA 2.119 54.028 52.037 -0.213 0.000 0.623 95 A CB -1.616 17.101 19.000 -0.472 0.000 0.826 95 A HN 0.462 nan 8.150 nan 0.000 0.444 96 A N -1.187 121.581 122.820 -0.087 0.000 1.883 96 A HA -0.087 4.232 4.320 -0.000 0.000 0.217 96 A C 2.084 179.655 177.584 -0.021 0.000 1.186 96 A CA 1.767 53.790 52.037 -0.023 0.000 0.624 96 A CB -0.810 18.218 19.000 0.047 0.000 0.822 96 A HN 0.826 nan 8.150 nan 0.000 0.444 97 F N 1.516 121.381 119.950 -0.142 0.000 2.126 97 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 97 F C 2.351 177.977 175.800 -0.291 0.000 1.096 97 F CA 2.321 60.209 58.000 -0.187 0.000 1.255 97 F CB -0.777 38.089 39.000 -0.223 0.000 0.997 97 F HN 0.199 nan 8.300 nan 0.000 0.479 98 T N 0.961 115.168 114.554 -0.579 0.000 2.788 98 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 98 T C 1.682 176.183 174.700 -0.331 0.000 1.044 98 T CA 1.535 63.295 62.100 -0.567 0.000 1.139 98 T CB -0.345 68.213 68.868 -0.517 0.000 0.867 98 T HN 0.302 nan 8.240 nan 0.000 0.454 99 N N 1.050 119.606 118.700 -0.241 0.000 2.142 99 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 99 N C 1.935 177.350 175.510 -0.158 0.000 1.023 99 N CA 0.878 53.839 53.050 -0.148 0.000 0.852 99 N CB -0.227 38.202 38.487 -0.098 0.000 0.998 99 N HN 0.396 nan 8.380 nan 0.000 0.424 100 E N 1.110 121.193 120.200 -0.195 0.000 2.106 100 E HA -0.002 4.348 4.350 -0.000 0.000 0.192 100 E C 1.905 178.356 176.600 -0.249 0.000 0.984 100 E CA 0.609 56.908 56.400 -0.168 0.000 0.806 100 E CB -0.277 29.369 29.700 -0.090 0.000 0.750 100 E HN 0.309 nan 8.360 nan 0.000 0.458 101 A N 1.621 124.163 122.820 -0.464 0.000 1.898 101 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 101 A C 2.432 179.916 177.584 -0.165 0.000 1.181 101 A CA 1.936 53.707 52.037 -0.444 0.000 0.620 101 A CB -0.541 17.906 19.000 -0.921 0.000 0.819 101 A HN 0.259 nan 8.150 nan 0.000 0.442 102 A N -0.419 122.330 122.820 -0.118 0.000 1.902 102 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 102 A C 2.263 179.824 177.584 -0.039 0.000 1.181 102 A CA 2.125 54.151 52.037 -0.018 0.000 0.623 102 A CB -0.539 18.473 19.000 0.019 0.000 0.818 102 A HN 0.356 nan 8.150 nan 0.000 0.443 103 K N -0.715 119.639 120.400 -0.076 0.000 2.026 103 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 103 K C 2.375 178.911 176.600 -0.107 0.000 1.048 103 K CA 1.518 57.761 56.287 -0.073 0.000 0.929 103 K CB -0.606 31.851 32.500 -0.071 0.000 0.713 103 K HN 0.718 nan 8.250 nan 0.000 0.439 104 R N -0.227 120.161 120.500 -0.187 0.000 2.096 104 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 104 R C 1.441 177.501 176.300 -0.401 0.000 1.127 104 R CA 1.848 57.748 56.100 -0.333 0.000 0.968 104 R CB -0.124 29.881 30.300 -0.493 0.000 0.861 104 R HN 0.488 nan 8.270 nan 0.000 0.440 105 H N -1.616 117.436 119.070 -0.030 0.000 2.672 105 H HA 0.214 4.770 4.556 -0.000 0.000 0.277 105 H C 0.588 175.897 175.328 -0.032 0.000 1.074 105 H CA 0.532 56.565 56.048 -0.025 0.000 1.173 105 H CB 1.200 30.943 29.762 -0.032 0.000 1.558 105 H HN 0.513 nan 8.280 nan 0.000 0.539 106 G N 1.875 110.699 108.800 0.040 0.000 2.273 106 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 106 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 106 G C 0.135 175.050 174.900 0.024 0.000 1.047 106 G CA 0.010 45.122 45.100 0.020 0.000 0.869 106 G HN 0.293 nan 8.290 nan 0.000 0.502 107 L N -0.011 121.233 121.223 0.035 0.000 2.380 107 L HA 0.271 4.611 4.340 -0.000 0.000 0.273 107 L C 0.709 177.614 176.870 0.058 0.000 1.138 107 L CA -0.781 54.081 54.840 0.037 0.000 0.832 107 L CB 0.738 42.822 42.059 0.042 0.000 1.124 107 L HN 0.154 nan 8.230 nan 0.000 0.454 108 N N 3.372 122.112 118.700 0.067 0.000 2.469 108 N HA 0.182 4.921 4.740 -0.000 0.000 0.239 108 N C 0.640 176.244 175.510 0.157 0.000 1.053 108 N CA -0.097 53.016 53.050 0.104 0.000 0.937 108 N CB 1.009 39.553 38.487 0.096 0.000 1.163 108 N HN 0.591 nan 8.380 nan 0.000 0.509 109 L N 1.360 122.665 121.223 0.137 0.000 2.465 109 L HA -0.021 4.319 4.340 -0.000 0.000 0.224 109 L C 0.678 177.625 176.870 0.128 0.000 1.145 109 L CA 0.593 55.525 54.840 0.153 0.000 0.834 109 L CB 0.008 42.141 42.059 0.124 0.000 0.944 109 L HN 0.376 nan 8.230 nan 0.000 0.451 110 D N -1.014 119.455 120.400 0.114 0.000 2.363 110 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 110 D C 1.067 177.291 176.300 -0.127 0.000 1.020 110 D CA 0.888 54.903 54.000 0.026 0.000 0.892 110 D CB 0.124 40.949 40.800 0.041 0.000 0.900 110 D HN 0.417 nan 8.370 nan 0.000 0.531 111 H N -1.028 118.069 119.070 0.046 0.000 2.777 111 H HA 0.465 5.021 4.556 -0.000 0.000 0.244 111 H C -0.262 175.095 175.328 0.049 0.000 1.185 111 H CA -0.180 55.887 56.048 0.032 0.000 0.945 111 H CB 1.005 30.776 29.762 0.015 0.000 1.994 111 H HN -0.041 nan 8.280 nan 0.000 0.638 112 A N 0.936 123.847 122.820 0.152 0.000 2.337 112 A HA 0.625 4.945 4.320 -0.000 0.000 0.329 112 A C -0.017 177.667 177.584 0.166 0.000 1.146 112 A CA -0.435 51.692 52.037 0.150 0.000 0.800 112 A CB 1.245 20.361 19.000 0.194 0.000 1.220 112 A HN 0.098 nan 8.150 nan 0.000 0.472 113 T N 1.599 116.230 114.554 0.128 0.000 2.829 113 T HA 0.565 4.914 4.350 -0.000 0.000 0.280 113 T C -1.094 173.669 174.700 0.105 0.000 0.999 113 T CA 0.052 62.282 62.100 0.217 0.000 0.983 113 T CB 0.479 69.491 68.868 0.240 0.000 0.968 113 T HN 0.321 nan 8.240 nan 0.000 0.446 114 F N 2.778 122.819 119.950 0.151 0.000 2.361 114 F HA 0.491 5.018 4.527 -0.000 0.000 0.364 114 F C 0.054 175.888 175.800 0.058 0.000 1.120 114 F CA -0.998 57.065 58.000 0.106 0.000 1.102 114 F CB 0.755 39.755 39.000 0.000 0.000 1.183 114 F HN 0.262 nan 8.300 nan 0.000 0.476 115 L N 3.739 125.049 121.223 0.146 0.000 2.287 115 L HA 0.851 5.191 4.340 -0.000 0.000 0.287 115 L C -0.077 176.811 176.870 0.030 0.000 1.022 115 L CA -0.131 54.753 54.840 0.074 0.000 0.814 115 L CB 0.958 43.057 42.059 0.066 0.000 1.217 115 L HN 0.673 nan 8.230 nan 0.000 0.420 116 G N 2.792 111.583 108.800 -0.015 0.000 2.524 116 G HA2 0.394 4.354 3.960 -0.000 0.000 0.310 116 G HA3 0.394 4.354 3.960 -0.000 0.000 0.310 116 G C -2.339 172.580 174.900 0.032 0.000 1.279 116 G CA -0.367 44.693 45.100 -0.066 0.000 0.974 116 G HN 0.452 nan 8.290 nan 0.000 0.484 117 Y N 2.309 122.550 120.300 -0.098 0.000 2.328 117 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 117 Y C 0.845 176.696 175.900 -0.083 0.000 0.960 117 Y CA -0.110 57.942 58.100 -0.080 0.000 1.134 117 Y CB 1.281 39.723 38.460 -0.031 0.000 1.166 117 Y HN 1.029 nan 8.280 nan 0.000 0.464 118 S N 3.635 119.113 115.700 -0.370 0.000 4.139 118 S HA -0.402 4.068 4.470 -0.000 0.000 0.603 118 S C 1.812 176.215 174.600 -0.329 0.000 1.897 118 S CA 1.857 59.783 58.200 -0.457 0.000 4.241 118 S CB -1.646 61.074 63.200 -0.800 0.000 0.221 118 S HN 1.047 nan 8.310 nan 0.000 0.488 119 N N 1.245 119.745 118.700 -0.333 0.000 2.091 119 N HA -0.169 4.570 4.740 -0.000 0.000 0.193 119 N C 1.800 177.107 175.510 -0.338 0.000 1.021 119 N CA 1.921 54.759 53.050 -0.352 0.000 0.862 119 N CB -1.002 37.309 38.487 -0.293 0.000 1.018 119 N HN 0.651 nan 8.380 nan 0.000 0.429 120 G N 0.152 108.771 108.800 -0.302 0.000 2.422 120 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.218 120 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.218 120 G C 1.606 176.220 174.900 -0.477 0.000 1.146 120 G CA 0.885 45.609 45.100 -0.626 0.000 0.769 120 G HN 0.495 nan 8.290 nan 0.000 0.547 121 A N 1.339 123.997 122.820 -0.270 0.000 1.933 121 A HA -0.087 4.232 4.320 -0.000 0.000 0.218 121 A C 2.221 179.692 177.584 -0.189 0.000 1.175 121 A CA 1.814 53.737 52.037 -0.189 0.000 0.628 121 A CB -0.326 18.604 19.000 -0.117 0.000 0.814 121 A HN 0.364 nan 8.150 nan 0.000 0.444 122 N N -0.034 118.557 118.700 -0.180 0.000 2.354 122 N HA -0.044 4.696 4.740 -0.000 0.000 0.179 122 N C 1.586 177.079 175.510 -0.029 0.000 1.021 122 N CA 0.581 53.574 53.050 -0.095 0.000 0.887 122 N CB -0.367 38.080 38.487 -0.067 0.000 0.974 122 N HN 0.379 nan 8.380 nan 0.000 0.437 123 L N 1.292 122.481 121.223 -0.056 0.000 2.017 123 L HA -0.082 4.257 4.340 -0.000 0.000 0.208 123 L C 1.898 178.598 176.870 -0.283 0.000 1.073 123 L CA 1.307 56.063 54.840 -0.140 0.000 0.745 123 L CB -0.754 40.994 42.059 -0.517 0.000 0.894 123 L HN -0.101 nan 8.230 nan 0.000 0.432 124 V N 0.515 120.226 119.914 -0.339 0.000 2.287 124 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 124 V C 2.929 178.899 176.094 -0.206 0.000 1.053 124 V CA 1.940 64.078 62.300 -0.270 0.000 1.027 124 V CB -0.978 30.734 31.823 -0.186 0.000 0.646 124 V HN 0.687 nan 8.190 nan 0.000 0.447 125 S N -0.341 115.259 115.700 -0.167 0.000 2.382 125 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 125 S C 2.047 176.554 174.600 -0.154 0.000 1.027 125 S CA 1.676 59.789 58.200 -0.144 0.000 0.991 125 S CB -0.589 62.538 63.200 -0.120 0.000 0.823 125 S HN 0.501 nan 8.310 nan 0.000 0.469 126 S N 1.816 117.420 115.700 -0.160 0.000 2.382 126 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 126 S C 0.931 175.467 174.600 -0.107 0.000 1.027 126 S CA 0.662 58.768 58.200 -0.157 0.000 0.991 126 S CB -0.730 62.352 63.200 -0.198 0.000 0.823 126 S HN 0.525 nan 8.310 nan 0.000 0.469 130 L N -0.219 120.901 121.223 -0.171 0.000 2.408 130 L HA 0.217 4.557 4.340 -0.000 0.000 0.215 130 L C 0.419 176.939 176.870 -0.583 0.000 1.081 130 L CA 0.513 55.168 54.840 -0.309 0.000 0.840 130 L CB 0.292 42.203 42.059 -0.246 0.000 1.002 130 L HN 0.229 nan 8.230 nan 0.000 0.468 131 H N 0.552 119.576 119.070 -0.078 0.000 2.429 131 H HA 0.287 4.843 4.556 -0.000 0.000 0.231 131 H C -2.354 172.920 175.328 -0.090 0.000 1.416 131 H CA -1.607 54.399 56.048 -0.070 0.000 1.443 131 H CB 0.515 30.238 29.762 -0.065 0.000 1.591 131 H HN 0.011 nan 8.280 nan 0.000 0.507 132 P HA 0.126 nan 4.420 nan 0.000 0.272 132 P C 1.080 178.365 177.300 -0.025 0.000 1.223 132 P CA 0.623 63.700 63.100 -0.038 0.000 0.784 132 P CB 1.310 32.987 31.700 -0.039 0.000 0.923 133 G N 0.891 109.669 108.800 -0.038 0.000 2.176 133 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.232 133 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.232 133 G C 0.610 175.482 174.900 -0.046 0.000 0.986 133 G CA 0.217 45.298 45.100 -0.031 0.000 0.643 133 G HN 0.477 nan 8.290 nan 0.000 0.522 134 I N -0.207 120.310 120.570 -0.088 0.000 3.132 134 I HA 0.179 4.349 4.170 -0.000 0.000 0.255 134 I C 1.122 177.130 176.117 -0.183 0.000 1.118 134 I CA 0.212 61.430 61.300 -0.136 0.000 1.463 134 I CB 0.166 38.041 38.000 -0.208 0.000 1.356 134 I HN -0.011 nan 8.210 nan 0.000 0.463 135 V N 2.235 121.969 119.914 -0.299 0.000 2.488 135 V HA 0.128 4.248 4.120 -0.000 0.000 0.277 135 V C 0.720 176.771 176.094 -0.072 0.000 1.046 135 V CA 0.071 62.186 62.300 -0.308 0.000 0.986 135 V CB 1.202 32.740 31.823 -0.475 0.000 0.989 135 V HN 0.296 nan 8.190 nan 0.000 0.475 136 R N 3.206 123.733 120.500 0.044 0.000 2.250 136 R HA 0.486 4.826 4.340 -0.000 0.000 0.194 136 R C -0.387 175.973 176.300 0.100 0.000 0.927 136 R CA 0.418 56.550 56.100 0.053 0.000 1.052 136 R CB 0.368 30.692 30.300 0.040 0.000 1.055 136 R HN 0.590 nan 8.270 nan 0.000 0.537 137 L N 0.139 121.476 121.223 0.190 0.000 2.470 137 L HA 0.731 5.071 4.340 -0.000 0.000 0.268 137 L C -1.369 175.731 176.870 0.384 0.000 0.964 137 L CA -1.035 53.985 54.840 0.300 0.000 0.839 137 L CB 2.291 44.492 42.059 0.237 0.000 1.276 137 L HN -0.031 nan 8.230 nan 0.000 0.403 138 A N 2.683 125.723 122.820 0.367 0.000 2.393 138 A HA 0.927 5.247 4.320 -0.000 0.000 0.306 138 A C -0.892 176.687 177.584 -0.007 0.000 1.050 138 A CA -0.458 51.697 52.037 0.196 0.000 0.724 138 A CB 1.906 20.947 19.000 0.069 0.000 1.248 138 A HN 0.725 nan 8.150 nan 0.000 0.424 139 A N 2.621 125.401 122.820 -0.067 0.000 2.310 139 A HA 0.676 4.995 4.320 -0.000 0.000 0.304 139 A C -0.921 176.576 177.584 -0.144 0.000 1.231 139 A CA -0.296 51.578 52.037 -0.271 0.000 0.799 139 A CB 0.228 19.096 19.000 -0.220 0.000 1.162 139 A HN 0.793 nan 8.150 nan 0.000 0.486 140 L N 4.021 125.143 121.223 -0.169 0.000 2.295 140 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 140 L C -0.843 175.982 176.870 -0.076 0.000 1.018 140 L CA -0.259 54.520 54.840 -0.103 0.000 0.841 140 L CB 1.151 43.152 42.059 -0.098 0.000 1.218 140 L HN 0.567 nan 8.230 nan 0.000 0.424 141 L N 5.235 126.446 121.223 -0.020 0.000 2.265 141 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 141 L C 0.153 177.070 176.870 0.077 0.000 1.033 141 L CA -0.924 53.933 54.840 0.028 0.000 0.814 141 L CB 0.864 42.956 42.059 0.056 0.000 1.203 141 L HN 0.625 nan 8.230 nan 0.000 0.423 142 R N 0.294 120.821 120.500 0.045 0.000 3.264 142 R HA -0.135 4.205 4.340 -0.000 0.000 0.251 142 R C -2.514 173.809 176.300 0.038 0.000 0.971 142 R CA 0.081 56.216 56.100 0.059 0.000 0.658 142 R CB -2.134 28.148 30.300 -0.031 0.000 1.095 142 R HN 0.450 nan 8.270 nan 0.000 0.443 146 V N -1.876 118.003 119.914 -0.058 0.000 3.497 146 V HA 0.390 4.509 4.120 -0.000 0.000 0.272 146 V C 0.142 176.192 176.094 -0.074 0.000 1.474 146 V CA 0.138 62.424 62.300 -0.024 0.000 1.025 146 V CB -0.036 31.674 31.823 -0.187 0.000 0.820 146 V HN 0.368 nan 8.190 nan 0.000 0.437 147 L N 1.845 122.994 121.223 -0.122 0.000 2.276 147 L HA 0.470 4.810 4.340 -0.000 0.000 0.286 147 L C 0.856 177.644 176.870 -0.138 0.000 1.061 147 L CA -0.288 54.468 54.840 -0.140 0.000 0.807 147 L CB 1.507 43.482 42.059 -0.140 0.000 1.177 147 L HN 0.126 nan 8.230 nan 0.000 0.429 148 D N 0.227 120.506 120.400 -0.203 0.000 2.162 148 D HA -0.025 4.615 4.640 -0.000 0.000 0.203 148 D C 0.317 176.347 176.300 -0.450 0.000 0.967 148 D CA 1.419 55.204 54.000 -0.357 0.000 0.840 148 D CB 0.252 40.736 40.800 -0.527 0.000 0.972 148 D HN 0.359 nan 8.370 nan 0.000 0.482 149 H N -0.305 118.746 119.070 -0.031 0.000 2.547 149 H HA 0.440 4.996 4.556 -0.000 0.000 0.342 149 H C -0.551 174.753 175.328 -0.040 0.000 1.048 149 H CA -0.620 55.413 56.048 -0.024 0.000 1.204 149 H CB 1.612 31.362 29.762 -0.020 0.000 1.493 149 H HN -0.272 nan 8.280 nan 0.000 0.511 150 V N 5.504 125.468 119.914 0.085 0.000 2.398 150 V HA 0.258 4.377 4.120 -0.000 0.000 0.286 150 V C -1.723 174.398 176.094 0.045 0.000 1.026 150 V CA -1.479 60.827 62.300 0.009 0.000 0.868 150 V CB 1.346 33.152 31.823 -0.027 0.000 0.982 150 V HN 0.637 nan 8.190 nan 0.000 0.443 151 P HA 0.316 nan 4.420 nan 0.000 0.274 151 P C -0.177 177.193 177.300 0.117 0.000 1.256 151 P CA -0.563 62.553 63.100 0.027 0.000 0.795 151 P CB 0.659 32.344 31.700 -0.026 0.000 1.038 152 A N 0.628 123.510 122.820 0.103 0.000 3.074 152 A HA 0.226 4.546 4.320 -0.000 0.000 0.251 152 A C 0.322 177.987 177.584 0.135 0.000 1.695 152 A CA -0.049 52.065 52.037 0.129 0.000 1.343 152 A CB -1.508 17.511 19.000 0.033 0.000 1.078 152 A HN 0.454 nan 8.150 nan 0.000 0.644 153 T N 0.881 115.557 114.554 0.205 0.000 2.884 153 T HA 0.189 4.539 4.350 -0.000 0.000 0.298 153 T C -0.205 174.605 174.700 0.185 0.000 0.998 153 T CA 0.036 62.205 62.100 0.115 0.000 1.124 153 T CB 0.882 69.747 68.868 -0.004 0.000 0.931 153 T HN 0.488 nan 8.240 nan 0.000 0.531 154 D N 2.847 123.294 120.400 0.079 0.000 2.347 154 D HA 0.176 4.816 4.640 -0.000 0.000 0.235 154 D C 0.437 176.764 176.300 0.045 0.000 1.149 154 D CA -0.463 53.574 54.000 0.061 0.000 0.850 154 D CB 0.539 41.354 40.800 0.024 0.000 1.061 154 D HN 0.414 nan 8.370 nan 0.000 0.487 155 L N 2.636 123.896 121.223 0.062 0.000 2.653 155 L HA 0.341 4.681 4.340 -0.000 0.000 0.231 155 L C 1.048 177.935 176.870 0.029 0.000 1.153 155 L CA -0.533 54.328 54.840 0.035 0.000 0.933 155 L CB -0.124 41.959 42.059 0.041 0.000 1.175 155 L HN 0.363 nan 8.230 nan 0.000 0.473 156 A N 0.377 123.213 122.820 0.026 0.000 2.567 156 A HA 0.343 4.663 4.320 -0.000 0.000 0.240 156 A C 1.483 179.075 177.584 0.013 0.000 1.053 156 A CA 1.004 53.052 52.037 0.019 0.000 0.755 156 A CB -0.203 18.804 19.000 0.011 0.000 0.978 156 A HN 0.659 nan 8.150 nan 0.000 0.507 157 G N 1.459 110.268 108.800 0.015 0.000 2.217 157 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 157 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 157 G C 0.190 175.100 174.900 0.016 0.000 0.990 157 G CA 0.205 45.311 45.100 0.009 0.000 0.627 157 G HN 0.878 nan 8.290 nan 0.000 0.522 158 I N 1.668 122.254 120.570 0.028 0.000 2.371 158 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 158 I C 0.861 177.029 176.117 0.084 0.000 1.028 158 I CA -0.502 60.825 61.300 0.045 0.000 1.345 158 I CB 0.903 38.921 38.000 0.029 0.000 1.407 158 I HN 0.024 nan 8.210 nan 0.000 0.501 159 R N 4.104 124.681 120.500 0.128 0.000 2.265 159 R HA 0.407 4.747 4.340 -0.000 0.000 0.319 159 R C -0.437 176.090 176.300 0.378 0.000 1.006 159 R CA -0.441 55.802 56.100 0.238 0.000 0.880 159 R CB 1.276 31.697 30.300 0.202 0.000 1.077 159 R HN 0.658 nan 8.270 nan 0.000 0.454 160 T N 0.995 115.718 114.554 0.281 0.000 2.847 160 T HA 0.371 4.721 4.350 -0.000 0.000 0.291 160 T C -0.580 174.079 174.700 -0.069 0.000 0.998 160 T CA -0.921 61.248 62.100 0.116 0.000 0.967 160 T CB 1.086 69.973 68.868 0.031 0.000 0.954 160 T HN 0.279 nan 8.240 nan 0.000 0.441 161 L N 4.298 125.219 121.223 -0.504 0.000 2.312 161 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 161 L C -1.041 175.583 176.870 -0.410 0.000 1.070 161 L CA -0.692 53.692 54.840 -0.760 0.000 0.805 161 L CB 0.512 41.525 42.059 -1.743 0.000 1.174 161 L HN 0.764 nan 8.230 nan 0.000 0.434 162 I N 6.180 126.597 120.570 -0.255 0.000 2.465 162 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 162 I C -0.763 175.281 176.117 -0.123 0.000 1.014 162 I CA -0.399 60.812 61.300 -0.148 0.000 1.093 162 I CB 1.770 39.726 38.000 -0.075 0.000 1.267 162 I HN 0.495 nan 8.210 nan 0.000 0.431 163 I N 5.782 126.296 120.570 -0.093 0.000 2.411 163 I HA 0.538 4.708 4.170 -0.000 0.000 0.284 163 I C 0.119 176.229 176.117 -0.012 0.000 1.012 163 I CA -0.484 60.782 61.300 -0.057 0.000 1.119 163 I CB 1.668 39.626 38.000 -0.069 0.000 1.261 163 I HN 0.565 nan 8.210 nan 0.000 0.448 164 A N 4.442 127.267 122.820 0.008 0.000 2.295 164 A HA 0.814 5.134 4.320 -0.000 0.000 0.318 164 A C 0.271 177.882 177.584 0.045 0.000 1.134 164 A CA -0.489 51.574 52.037 0.044 0.000 0.827 164 A CB 1.056 20.084 19.000 0.046 0.000 1.136 164 A HN 0.799 nan 8.150 nan 0.000 0.493 165 G N -0.205 108.642 108.800 0.077 0.000 2.335 165 G HA2 0.517 4.477 3.960 -0.000 0.000 0.316 165 G HA3 0.517 4.477 3.960 -0.000 0.000 0.316 165 G C 0.808 175.745 174.900 0.062 0.000 1.129 165 G CA 0.280 45.423 45.100 0.071 0.000 0.899 165 G HN 1.270 nan 8.290 nan 0.000 0.448 166 A N 2.492 125.335 122.820 0.039 0.000 1.972 166 A HA 0.168 4.487 4.320 -0.000 0.000 0.219 166 A C 2.384 179.984 177.584 0.028 0.000 1.169 166 A CA 2.166 54.218 52.037 0.026 0.000 0.635 166 A CB -0.113 18.897 19.000 0.017 0.000 0.810 166 A HN 1.247 nan 8.150 nan 0.000 0.446 167 A N -0.928 121.917 122.820 0.041 0.000 2.275 167 A HA 0.201 4.521 4.320 -0.000 0.000 0.212 167 A C 0.638 178.260 177.584 0.062 0.000 1.201 167 A CA 0.352 52.414 52.037 0.041 0.000 0.843 167 A CB -0.186 18.839 19.000 0.041 0.000 0.873 167 A HN 0.292 nan 8.150 nan 0.000 0.492 168 D N 0.819 121.273 120.400 0.090 0.000 2.508 168 D HA 0.061 4.701 4.640 -0.000 0.000 0.224 168 D C 1.022 177.355 176.300 0.054 0.000 1.171 168 D CA -0.004 54.082 54.000 0.142 0.000 1.006 168 D CB 0.151 41.101 40.800 0.251 0.000 1.073 168 D HN 0.550 nan 8.370 nan 0.000 0.513 169 E N 1.268 121.468 120.200 0.000 0.000 2.110 169 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 169 E C 0.962 177.473 176.600 -0.148 0.000 0.988 169 E CA 1.112 57.474 56.400 -0.064 0.000 0.804 169 E CB 0.483 30.149 29.700 -0.055 0.000 0.745 169 E HN 0.353 nan 8.360 nan 0.000 0.458 170 T N -0.684 113.735 114.554 -0.225 0.000 2.809 170 T HA -0.085 4.265 4.350 -0.000 0.000 0.260 170 T C 0.961 175.369 174.700 -0.486 0.000 1.039 170 T CA 1.163 62.984 62.100 -0.464 0.000 1.141 170 T CB -0.175 68.212 68.868 -0.802 0.000 0.869 170 T HN 0.263 nan 8.240 nan 0.000 0.437 171 Y N 0.435 120.773 120.300 0.062 0.000 2.462 171 Y HA 0.405 4.955 4.550 -0.000 0.000 0.253 171 Y C 2.490 178.434 175.900 0.074 0.000 1.095 171 Y CA -0.674 57.548 58.100 0.203 0.000 1.283 171 Y CB -0.742 37.869 38.460 0.252 0.000 1.138 171 Y HN 0.203 nan 8.280 nan 0.000 0.522 172 G N 2.004 110.868 108.800 0.107 0.000 2.505 172 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 172 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 172 G C -0.576 174.270 174.900 -0.090 0.000 1.145 172 G CA 1.023 46.141 45.100 0.031 0.000 0.761 172 G HN 0.287 nan 8.290 nan 0.000 0.571 173 P HA -0.021 nan 4.420 nan 0.000 0.223 173 P C 0.849 177.943 177.300 -0.344 0.000 1.144 173 P CA 0.653 63.516 63.100 -0.396 0.000 0.783 173 P CB -0.117 31.216 31.700 -0.611 0.000 0.771 174 F N -2.343 117.657 119.950 0.083 0.000 2.776 174 F HA 0.042 4.569 4.527 -0.001 0.000 0.300 174 F C 2.089 177.930 175.800 0.068 0.000 1.116 174 F CA 0.067 58.117 58.000 0.083 0.000 1.375 174 F CB -1.301 37.773 39.000 0.123 0.000 1.109 174 F HN -0.275 nan 8.300 nan 0.000 0.585 175 V N 1.280 121.297 119.914 0.172 0.000 2.358 175 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 175 V C -0.155 175.989 176.094 0.084 0.000 1.047 175 V CA 1.761 64.133 62.300 0.119 0.000 1.035 175 V CB -1.628 30.246 31.823 0.085 0.000 0.658 175 V HN 0.164 nan 8.190 nan 0.000 0.452 176 P HA -0.202 nan 4.420 nan 0.000 0.216 176 P C 1.724 179.063 177.300 0.065 0.000 1.153 176 P CA 2.143 65.274 63.100 0.052 0.000 0.858 176 P CB -0.158 31.564 31.700 0.037 0.000 0.789 177 A N -0.980 121.895 122.820 0.092 0.000 1.933 177 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 177 A C 2.137 179.766 177.584 0.076 0.000 1.175 177 A CA 1.451 53.543 52.037 0.092 0.000 0.628 177 A CB -1.601 17.475 19.000 0.125 0.000 0.814 177 A HN 0.148 nan 8.150 nan 0.000 0.444 178 L N -0.200 121.070 121.223 0.079 0.000 2.056 178 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 178 L C 2.432 179.325 176.870 0.039 0.000 1.078 178 L CA 1.676 56.546 54.840 0.049 0.000 0.749 178 L CB -0.487 41.600 42.059 0.047 0.000 0.901 178 L HN 0.162 nan 8.230 nan 0.000 0.433 179 V N -0.792 119.147 119.914 0.041 0.000 2.287 179 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 179 V C 2.473 178.592 176.094 0.043 0.000 1.053 179 V CA 2.293 64.614 62.300 0.035 0.000 1.027 179 V CB -1.090 30.752 31.823 0.031 0.000 0.646 179 V HN 0.523 nan 8.190 nan 0.000 0.447 180 T N 0.291 114.874 114.554 0.048 0.000 2.708 180 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 180 T C 1.883 176.624 174.700 0.069 0.000 1.037 180 T CA 1.968 64.098 62.100 0.051 0.000 1.146 180 T CB -0.363 68.534 68.868 0.048 0.000 0.865 180 T HN 0.308 nan 8.240 nan 0.000 0.435 181 L N 0.894 122.163 121.223 0.078 0.000 1.989 181 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 181 L C 2.202 179.167 176.870 0.159 0.000 1.071 181 L CA 1.708 56.620 54.840 0.121 0.000 0.749 181 L CB -0.646 41.452 42.059 0.064 0.000 0.890 181 L HN 0.254 nan 8.230 nan 0.000 0.431 182 L N -1.469 119.800 121.223 0.076 0.000 2.093 182 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 182 L C 2.484 179.411 176.870 0.094 0.000 1.085 182 L CA 1.198 56.076 54.840 0.063 0.000 0.755 182 L CB -0.701 41.369 42.059 0.018 0.000 0.904 182 L HN 0.221 nan 8.230 nan 0.000 0.435 183 S N -0.257 115.487 115.700 0.074 0.000 2.368 183 S HA -0.151 4.318 4.470 -0.000 0.000 0.225 183 S C 2.053 176.686 174.600 0.055 0.000 1.030 183 S CA 1.158 59.393 58.200 0.059 0.000 0.999 183 S CB -0.199 63.028 63.200 0.044 0.000 0.844 183 S HN 0.346 nan 8.310 nan 0.000 0.459 184 R N 0.294 120.829 120.500 0.059 0.000 2.120 184 R HA -0.031 4.309 4.340 -0.000 0.000 0.234 184 R C 1.773 178.032 176.300 -0.067 0.000 1.123 184 R CA 1.124 57.222 56.100 -0.003 0.000 0.975 184 R CB -0.299 29.991 30.300 -0.017 0.000 0.866 184 R HN 0.534 nan 8.270 nan 0.000 0.446 185 H N -1.328 117.741 119.070 -0.002 0.000 2.547 185 H HA 0.094 4.650 4.556 -0.000 0.000 0.266 185 H C 1.096 176.421 175.328 -0.005 0.000 0.988 185 H CA 0.970 57.014 56.048 -0.007 0.000 1.147 185 H CB 0.907 30.661 29.762 -0.013 0.000 1.365 185 H HN 0.524 nan 8.280 nan 0.000 0.589 186 G N 0.426 109.275 108.800 0.081 0.000 2.179 186 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 186 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 186 G C 0.470 175.401 174.900 0.051 0.000 0.990 186 G CA 0.037 45.165 45.100 0.047 0.000 0.646 186 G HN 0.604 nan 8.290 nan 0.000 0.517 187 A N 0.183 123.041 122.820 0.063 0.000 2.445 187 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 187 A C 0.536 178.156 177.584 0.059 0.000 1.075 187 A CA 0.730 52.801 52.037 0.056 0.000 0.777 187 A CB 0.366 19.396 19.000 0.052 0.000 1.013 187 A HN 0.760 nan 8.150 nan 0.000 0.493 188 E N 2.078 122.320 120.200 0.070 0.000 1.996 188 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 188 E C -1.163 175.503 176.600 0.110 0.000 1.092 188 E CA -0.397 56.051 56.400 0.081 0.000 0.862 188 E CB 0.413 30.160 29.700 0.079 0.000 1.066 188 E HN 0.370 nan 8.360 nan 0.000 0.396 189 V N 4.411 124.375 119.914 0.085 0.000 2.439 189 V HA 0.184 4.304 4.120 -0.000 0.000 0.282 189 V C -0.089 176.053 176.094 0.080 0.000 1.039 189 V CA -0.618 61.725 62.300 0.071 0.000 0.913 189 V CB 1.534 33.382 31.823 0.041 0.000 0.983 189 V HN 0.666 nan 8.190 nan 0.000 0.460 190 D N 3.876 124.319 120.400 0.071 0.000 2.454 190 D HA 0.595 5.235 4.640 -0.000 0.000 0.247 190 D C -0.399 175.880 176.300 -0.034 0.000 1.129 190 D CA -0.177 53.857 54.000 0.057 0.000 0.877 190 D CB 1.586 42.478 40.800 0.153 0.000 1.082 190 D HN 0.716 nan 8.370 nan 0.000 0.537 191 A N 4.365 127.176 122.820 -0.014 0.000 2.318 191 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 191 A C -0.250 177.324 177.584 -0.017 0.000 1.170 191 A CA -0.814 51.205 52.037 -0.030 0.000 0.810 191 A CB 1.032 20.026 19.000 -0.010 0.000 1.198 191 A HN 0.417 nan 8.150 nan 0.000 0.484 192 R N 1.489 121.971 120.500 -0.029 0.000 2.711 192 R HA 0.659 4.998 4.340 -0.000 0.000 0.284 192 R C -1.264 175.032 176.300 -0.007 0.000 0.968 192 R CA -0.639 55.452 56.100 -0.015 0.000 0.924 192 R CB 1.382 31.668 30.300 -0.023 0.000 1.162 192 R HN 0.675 nan 8.270 nan 0.000 0.465 193 I N 3.750 124.321 120.570 0.002 0.000 2.406 193 I HA 0.449 4.618 4.170 -0.000 0.000 0.290 193 I C 0.423 176.545 176.117 0.008 0.000 0.999 193 I CA -0.798 60.507 61.300 0.008 0.000 1.124 193 I CB 1.541 39.548 38.000 0.011 0.000 1.289 193 I HN 0.505 nan 8.210 nan 0.000 0.441 194 I N 3.366 123.941 120.570 0.009 0.000 2.910 194 I HA 0.579 4.749 4.170 -0.000 0.000 0.310 194 I C -2.220 173.905 176.117 0.013 0.000 1.043 194 I CA -2.333 58.971 61.300 0.008 0.000 1.053 194 I CB 1.621 39.622 38.000 0.001 0.000 1.242 194 I HN 0.222 nan 8.210 nan 0.000 0.452 195 P HA 0.011 nan 4.420 nan 0.000 0.230 195 P C 0.186 177.499 177.300 0.021 0.000 1.158 195 P CA 0.727 63.836 63.100 0.015 0.000 0.769 195 P CB 0.053 31.760 31.700 0.011 0.000 0.807 196 S N -0.412 115.301 115.700 0.020 0.000 2.569 196 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 196 S C 1.347 175.978 174.600 0.051 0.000 1.353 196 S CA 0.111 58.328 58.200 0.028 0.000 1.023 196 S CB 0.202 63.410 63.200 0.014 0.000 0.876 196 S HN 0.157 nan 8.310 nan 0.000 0.540 197 G N -0.071 108.771 108.800 0.070 0.000 2.735 197 G HA2 0.120 4.080 3.960 -0.000 0.000 0.192 197 G HA3 0.120 4.080 3.960 -0.000 0.000 0.192 197 G C 0.558 175.562 174.900 0.173 0.000 1.547 197 G CA 0.016 45.187 45.100 0.117 0.000 1.080 197 G HN 0.804 nan 8.290 nan 0.000 0.569 198 H N -0.331 118.824 119.070 0.142 0.000 2.524 198 H HA 0.110 4.666 4.556 -0.000 0.000 0.282 198 H C 0.141 175.619 175.328 0.250 0.000 1.016 198 H CA 0.435 56.612 56.048 0.216 0.000 1.270 198 H CB -0.063 29.853 29.762 0.257 0.000 1.394 198 H HN 0.195 nan 8.280 nan 0.000 0.568 199 D N 0.153 120.643 120.400 0.149 0.000 2.362 199 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 199 D C 0.563 176.806 176.300 -0.095 0.000 1.132 199 D CA 0.085 54.110 54.000 0.042 0.000 0.907 199 D CB 0.915 41.743 40.800 0.047 0.000 1.195 199 D HN 0.436 nan 8.370 nan 0.000 0.429 200 I N -2.483 117.932 120.570 -0.259 0.000 2.910 200 I HA 0.911 5.081 4.170 -0.000 0.000 0.310 200 I C 0.474 176.478 176.117 -0.187 0.000 1.043 200 I CA -0.739 60.392 61.300 -0.282 0.000 1.053 200 I CB 2.302 39.990 38.000 -0.520 0.000 1.242 200 I HN 0.411 nan 8.210 nan 0.000 0.452 201 G N 2.005 110.724 108.800 -0.134 0.000 2.450 201 G HA2 0.119 4.079 3.960 -0.000 0.000 0.273 201 G HA3 0.119 4.079 3.960 -0.000 0.000 0.273 201 G C -0.578 174.288 174.900 -0.057 0.000 1.221 201 G CA -0.063 44.987 45.100 -0.083 0.000 0.900 201 G HN 0.541 nan 8.290 nan 0.000 0.483 202 D N 0.417 120.796 120.400 -0.036 0.000 2.149 202 D HA -0.050 4.590 4.640 -0.000 0.000 0.198 202 D C -0.346 175.944 176.300 -0.017 0.000 0.990 202 D CA 1.631 55.618 54.000 -0.022 0.000 0.839 202 D CB -0.956 39.836 40.800 -0.013 0.000 0.948 202 D HN 0.121 nan 8.370 nan 0.000 0.460 203 P HA -0.101 nan 4.420 nan 0.000 0.216 203 P C 1.029 178.318 177.300 -0.018 0.000 1.150 203 P CA 1.124 64.216 63.100 -0.013 0.000 0.837 203 P CB 0.050 31.743 31.700 -0.013 0.000 0.786 204 D N -0.383 119.996 120.400 -0.035 0.000 2.097 204 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 204 D C 1.984 178.268 176.300 -0.026 0.000 0.984 204 D CA 1.535 55.508 54.000 -0.044 0.000 0.826 204 D CB -0.415 40.339 40.800 -0.076 0.000 0.973 204 D HN 0.092 nan 8.370 nan 0.000 0.460 205 A N 1.663 124.471 122.820 -0.021 0.000 1.902 205 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 205 A C 2.405 180.002 177.584 0.021 0.000 1.181 205 A CA 2.183 54.221 52.037 0.001 0.000 0.623 205 A CB -0.702 18.296 19.000 -0.003 0.000 0.818 205 A HN 0.249 nan 8.150 nan 0.000 0.443 206 A N -0.097 122.732 122.820 0.015 0.000 1.883 206 A HA -0.126 4.193 4.320 -0.000 0.000 0.217 206 A C 2.149 179.759 177.584 0.044 0.000 1.186 206 A CA 1.657 53.710 52.037 0.027 0.000 0.624 206 A CB -0.621 18.389 19.000 0.018 0.000 0.822 206 A HN 0.511 nan 8.150 nan 0.000 0.444 207 I N -0.487 120.104 120.570 0.035 0.000 2.202 207 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 207 I C 2.362 178.539 176.117 0.099 0.000 1.091 207 I CA 1.146 62.476 61.300 0.050 0.000 1.368 207 I CB -0.336 37.669 38.000 0.008 0.000 1.058 207 I HN 0.161 nan 8.210 nan 0.000 0.410 208 V N 0.683 120.643 119.914 0.076 0.000 2.332 208 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 208 V C 2.570 178.817 176.094 0.255 0.000 1.055 208 V CA 1.888 64.284 62.300 0.160 0.000 1.038 208 V CB -0.830 31.049 31.823 0.094 0.000 0.651 208 V HN 0.360 nan 8.190 nan 0.000 0.450 209 R N -0.661 119.928 120.500 0.149 0.000 2.080 209 R HA -0.188 4.151 4.340 -0.000 0.000 0.236 209 R C 2.576 178.948 176.300 0.120 0.000 1.137 209 R CA 1.686 57.857 56.100 0.117 0.000 0.943 209 R CB -0.325 30.018 30.300 0.071 0.000 0.846 209 R HN 0.487 nan 8.270 nan 0.000 0.431 210 Q N -0.746 119.128 119.800 0.124 0.000 2.084 210 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 210 Q C 1.771 177.866 176.000 0.158 0.000 0.978 210 Q CA 1.453 57.323 55.803 0.112 0.000 0.844 210 Q CB -0.307 28.489 28.738 0.097 0.000 0.898 210 Q HN 0.464 nan 8.270 nan 0.000 0.426 211 W N 1.229 122.535 121.300 0.010 0.000 2.338 211 W HA -0.174 4.486 4.660 -0.000 0.000 0.304 211 W C 1.740 178.266 176.519 0.012 0.000 1.212 211 W CA 1.247 58.599 57.345 0.012 0.000 1.264 211 W CB -0.416 29.052 29.460 0.014 0.000 1.142 211 W HN 0.061 nan 8.180 nan 0.000 0.512 212 L N 0.554 121.801 121.223 0.040 0.000 2.083 212 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 212 L C 2.685 179.459 176.870 -0.160 0.000 1.083 212 L CA 1.375 56.105 54.840 -0.183 0.000 0.752 212 L CB -1.297 40.770 42.059 0.013 0.000 0.899 212 L HN 0.111 nan 8.230 nan 0.000 0.433 213 A N -0.297 122.488 122.820 -0.058 0.000 2.067 213 A HA 0.226 4.546 4.320 -0.000 0.000 0.219 213 A C 1.338 178.878 177.584 -0.074 0.000 1.158 213 A CA 0.994 53.003 52.037 -0.047 0.000 0.661 213 A CB -0.693 18.304 19.000 -0.006 0.000 0.801 213 A HN 0.521 nan 8.150 nan 0.000 0.452 214 G N -1.097 107.638 108.800 -0.107 0.000 2.796 214 G HA2 0.027 3.986 3.960 -0.000 0.000 0.571 214 G HA3 0.027 3.986 3.960 -0.000 0.000 0.571 214 G C -2.331 172.539 174.900 -0.050 0.000 1.370 214 G CA -0.394 44.635 45.100 -0.118 0.000 0.856 214 G HN 0.495 nan 8.290 nan 0.000 0.538 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 215 P CB 0.000 31.696 31.700 -0.007 0.000 0.726