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 2jl3_1_A DATA FIRST_RESID 3 DATA SEQUENCE ADKLPHTKVT LVAPPQVHPH EQATKSGPKV VEFTMTIEEK KMVIDDKGTT DATA SEQUENCE LQAMTFNGSM PGPTLVVHEG DYVQLTLVNP ATNAMPHNVD FHGATGALGG DATA SEQUENCE AKLTNVNPGE QATLRFKADR SGTFVYHCAP EGMVPWHVVS GMSGTLMVLP DATA SEQUENCE RDGLKDPQGK PLHYDRAYTI GEFDLYIPKG PDGKYKDYAT LAESYGDTVQ DATA SEQUENCE VMRTLTPSHI VFNGKVGALT GANALTAKVG ETVLLIHSQA NRDTRPHLIG DATA SEQUENCE GFGDWVWETG KFANPPQRDL ETWFIRGGSA GAALYTFKQP GVYAYLNHNL DATA SEQUENCE IEAFELGAAG HIKVEGKWND DLMKQIKAPA PIP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.382 177.584 -0.337 0.000 1.274 3 A CA 0.000 51.673 52.037 -0.606 0.000 0.836 3 A CB 0.000 18.416 19.000 -0.974 0.000 0.831 4 D N 0.951 121.241 120.400 -0.184 0.000 2.348 4 D HA 0.093 4.732 4.640 -0.001 0.000 0.216 4 D C 1.903 178.174 176.300 -0.049 0.000 0.970 4 D CA 1.550 55.500 54.000 -0.084 0.000 0.889 4 D CB 0.096 40.857 40.800 -0.064 0.000 0.912 4 D HN 0.668 nan 8.370 nan 0.000 0.524 5 K N 0.308 120.671 120.400 -0.061 0.000 2.361 5 K HA 0.137 4.456 4.320 -0.001 0.000 0.196 5 K C 1.324 177.913 176.600 -0.018 0.000 1.039 5 K CA 0.164 56.431 56.287 -0.034 0.000 1.001 5 K CB -0.412 nan 32.500 nan 0.000 0.795 5 K HN 0.112 nan 8.250 nan 0.000 0.495 6 L N 1.676 122.882 121.223 -0.029 0.000 2.453 6 L HA 0.265 4.604 4.340 -0.001 0.000 0.261 6 L C -1.991 174.917 176.870 0.063 0.000 1.179 6 L CA -2.238 52.598 54.840 -0.007 0.000 0.813 6 L CB 0.971 43.001 42.059 -0.050 0.000 1.110 6 L HN 0.176 nan 8.230 nan 0.000 0.466 7 P HA 0.089 nan 4.420 nan 0.000 0.272 7 P C -1.040 176.330 177.300 0.117 0.000 1.223 7 P CA 0.058 63.209 63.100 0.085 0.000 0.784 7 P CB 0.448 32.164 31.700 0.027 0.000 0.923 8 H N -0.483 118.548 119.070 -0.066 0.000 2.533 8 H HA 0.487 5.043 4.556 0.000 0.000 0.343 8 H C -0.071 175.207 175.328 -0.084 0.000 1.160 8 H CA -0.386 55.614 56.048 -0.079 0.000 1.218 8 H CB 2.052 31.763 29.762 -0.084 0.000 1.566 8 H HN 0.339 nan 8.280 nan 0.000 0.522 9 T N 0.558 115.092 114.554 -0.033 0.000 2.903 9 T HA 0.562 4.912 4.350 -0.001 0.000 0.299 9 T C -1.112 173.494 174.700 -0.156 0.000 1.093 9 T CA -0.810 61.242 62.100 -0.080 0.000 1.002 9 T CB 1.196 70.009 68.868 -0.091 0.000 1.127 9 T HN 0.738 nan 8.240 nan 0.000 0.488 10 K N 2.329 122.633 120.400 -0.160 0.000 2.323 10 K HA 0.798 5.118 4.320 -0.001 0.000 0.259 10 K C -0.910 175.530 176.600 -0.267 0.000 0.947 10 K CA -0.646 55.509 56.287 -0.219 0.000 0.819 10 K CB 1.539 nan 32.500 nan 0.000 1.109 10 K HN 0.638 nan 8.250 nan 0.000 0.429 11 V N 2.189 121.842 119.914 -0.434 0.000 2.513 11 V HA 0.502 4.621 4.120 -0.001 0.000 0.299 11 V C 0.261 176.216 176.094 -0.232 0.000 1.035 11 V CA -0.738 61.316 62.300 -0.410 0.000 0.889 11 V CB 2.024 33.421 31.823 -0.711 0.000 0.988 11 V HN 0.922 nan 8.190 nan 0.000 0.440 12 T N 6.397 120.869 114.554 -0.136 0.000 2.743 12 T HA 0.529 4.879 4.350 -0.001 0.000 0.293 12 T C -0.018 174.688 174.700 0.010 0.000 0.945 12 T CA -0.138 61.943 62.100 -0.033 0.000 1.030 12 T CB 0.387 69.253 68.868 -0.003 0.000 0.912 12 T HN 0.324 nan 8.240 nan 0.000 0.483 13 L N 3.608 124.883 121.223 0.086 0.000 2.439 13 L HA 0.633 4.973 4.340 -0.001 0.000 0.261 13 L C 0.438 177.400 176.870 0.153 0.000 1.153 13 L CA -0.685 54.253 54.840 0.163 0.000 0.808 13 L CB 0.763 42.929 42.059 0.178 0.000 1.126 13 L HN 0.420 nan 8.230 nan 0.000 0.460 14 V N -0.736 119.291 119.914 0.189 0.000 3.001 14 V HA 0.867 4.986 4.120 -0.001 0.000 0.314 14 V C -0.096 176.079 176.094 0.135 0.000 1.099 14 V CA -0.964 61.425 62.300 0.148 0.000 0.989 14 V CB 1.643 33.559 31.823 0.154 0.000 1.040 14 V HN 0.814 nan 8.190 nan 0.000 0.434 15 A N 3.169 126.055 122.820 0.109 0.000 2.388 15 A HA 0.781 5.101 4.320 -0.001 0.000 0.257 15 A C -2.311 175.333 177.584 0.101 0.000 1.095 15 A CA -1.453 50.642 52.037 0.097 0.000 0.791 15 A CB -0.380 18.665 19.000 0.076 0.000 1.029 15 A HN 0.840 nan 8.150 nan 0.000 0.489 16 P HA 0.072 nan 4.420 nan 0.000 0.267 16 P C -1.814 175.542 177.300 0.093 0.000 1.201 16 P CA -0.655 62.502 63.100 0.095 0.000 0.775 16 P CB 0.187 31.934 31.700 0.079 0.000 0.854 17 P HA -0.004 nan 4.420 nan 0.000 0.249 17 P C -0.073 177.372 177.300 0.243 0.000 1.229 17 P CA 0.659 63.852 63.100 0.155 0.000 0.788 17 P CB 0.405 32.177 31.700 0.121 0.000 1.072 18 Q N 0.180 120.097 119.800 0.194 0.000 2.471 18 Q HA 0.325 4.664 4.340 -0.001 0.000 0.223 18 Q C -0.014 176.049 176.000 0.104 0.000 1.045 18 Q CA -0.288 55.603 55.803 0.147 0.000 0.956 18 Q CB 0.889 29.703 28.738 0.125 0.000 1.249 18 Q HN -0.086 nan 8.270 nan 0.000 0.549 19 V N 1.181 121.138 119.914 0.072 0.000 2.638 19 V HA 0.156 4.275 4.120 -0.001 0.000 0.306 19 V C 0.029 176.183 176.094 0.100 0.000 1.052 19 V CA -0.984 61.348 62.300 0.053 0.000 0.885 19 V CB 1.605 33.429 31.823 0.002 0.000 0.999 19 V HN 0.882 nan 8.190 nan 0.000 0.424 20 H N 4.205 123.376 119.070 0.169 0.000 3.016 20 H HA 0.138 4.695 4.556 0.001 0.000 0.345 20 H C -2.504 172.991 175.328 0.278 0.000 1.066 20 H CA -1.399 54.762 56.048 0.188 0.000 1.390 20 H CB 0.317 30.190 29.762 0.184 0.000 1.344 20 H HN 0.336 nan 8.280 nan 0.000 0.605 21 P HA 0.030 nan 4.420 nan 0.000 0.266 21 P C -0.230 177.291 177.300 0.369 0.000 1.195 21 P CA 0.773 64.009 63.100 0.227 0.000 0.768 21 P CB 0.418 32.202 31.700 0.139 0.000 0.838 22 H N -0.778 118.370 119.070 0.131 0.000 3.003 22 H HA 0.414 4.970 4.556 -0.001 0.000 0.327 22 H C -1.160 174.230 175.328 0.104 0.000 1.353 22 H CA -0.874 55.267 56.048 0.154 0.000 1.142 22 H CB 0.903 30.739 29.762 0.125 0.000 1.864 22 H HN 0.327 nan 8.280 nan 0.000 0.529 23 E N 0.795 121.115 120.200 0.199 0.000 2.283 23 E HA 0.190 4.539 4.350 -0.001 0.000 0.271 23 E C 0.207 176.957 176.600 0.250 0.000 1.031 23 E CA -0.585 55.873 56.400 0.096 0.000 0.868 23 E CB 2.339 32.079 29.700 0.067 0.000 1.094 23 E HN 0.518 nan 8.360 nan 0.000 0.401 24 Q N 0.725 120.561 119.800 0.061 0.000 1.956 24 Q HA 0.218 4.558 4.340 -0.001 0.000 0.555 24 Q C 0.184 176.276 176.000 0.153 0.000 0.966 24 Q CA -0.107 55.744 55.803 0.080 0.000 0.791 24 Q CB -0.168 28.468 28.738 -0.170 0.000 2.750 24 Q HN 0.612 nan 8.270 nan 0.000 0.344 25 A N 0.875 123.703 122.820 0.013 0.000 2.540 25 A HA 0.240 4.560 4.320 -0.001 0.000 0.239 25 A C -0.058 177.501 177.584 -0.042 0.000 1.061 25 A CA 0.666 52.700 52.037 -0.005 0.000 0.758 25 A CB 0.141 19.115 19.000 -0.043 0.000 0.991 25 A HN 0.312 nan 8.150 nan 0.000 0.502 26 T N 0.825 115.322 114.554 -0.095 0.000 2.909 26 T HA 0.391 4.740 4.350 -0.001 0.000 0.299 26 T C 0.718 175.343 174.700 -0.125 0.000 1.073 26 T CA -0.480 61.525 62.100 -0.159 0.000 0.999 26 T CB 1.489 70.143 68.868 -0.358 0.000 1.098 26 T HN 0.402 nan 8.240 nan 0.000 0.477 27 K N 1.605 121.944 120.400 -0.102 0.000 2.393 27 K HA 0.314 4.633 4.320 -0.001 0.000 0.193 27 K C 1.195 177.747 176.600 -0.080 0.000 1.026 27 K CA 0.110 56.351 56.287 -0.077 0.000 1.064 27 K CB 0.418 32.883 32.500 -0.058 0.000 0.833 27 K HN 0.661 nan 8.250 nan 0.000 0.521 28 S N 0.452 116.087 115.700 -0.108 0.000 2.572 28 S HA 0.399 4.869 4.470 -0.001 0.000 0.279 28 S C 0.723 175.271 174.600 -0.086 0.000 1.341 28 S CA -0.172 57.971 58.200 -0.096 0.000 1.043 28 S CB 0.585 63.715 63.200 -0.116 0.000 0.887 28 S HN 0.518 nan 8.310 nan 0.000 0.516 29 G N 3.280 112.049 108.800 -0.053 0.000 2.557 29 G HA2 0.532 4.491 3.960 -0.001 0.000 0.292 29 G HA3 0.532 4.491 3.960 -0.001 0.000 0.292 29 G C -2.826 172.062 174.900 -0.020 0.000 1.237 29 G CA -1.536 43.545 45.100 -0.031 0.000 0.978 29 G HN 0.590 nan 8.290 nan 0.000 0.498 30 P HA 0.250 nan 4.420 nan 0.000 0.265 30 P C -0.333 176.987 177.300 0.033 0.000 1.187 30 P CA -0.007 63.113 63.100 0.034 0.000 0.766 30 P CB 0.715 32.459 31.700 0.073 0.000 0.820 31 K N 0.798 121.217 120.400 0.032 0.000 2.444 31 K HA 0.470 4.790 4.320 -0.001 0.000 0.252 31 K C -0.649 175.934 176.600 -0.028 0.000 0.993 31 K CA -0.936 55.344 56.287 -0.012 0.000 0.847 31 K CB 1.693 34.171 32.500 -0.037 0.000 1.340 31 K HN 0.150 nan 8.250 nan 0.000 0.446 32 V N 2.044 121.836 119.914 -0.202 0.000 2.389 32 V HA 0.220 4.339 4.120 -0.001 0.000 0.264 32 V C -0.168 175.724 176.094 -0.337 0.000 1.049 32 V CA -0.582 61.498 62.300 -0.366 0.000 0.932 32 V CB 0.845 32.123 31.823 -0.910 0.000 1.011 32 V HN 0.583 nan 8.190 nan 0.000 0.475 33 V N 5.419 125.194 119.914 -0.232 0.000 2.364 33 V HA 0.324 4.444 4.120 -0.001 0.000 0.272 33 V C 0.283 176.136 176.094 -0.401 0.000 1.036 33 V CA -0.617 61.504 62.300 -0.299 0.000 0.880 33 V CB 1.117 32.810 31.823 -0.217 0.000 0.991 33 V HN 0.863 nan 8.190 nan 0.000 0.460 34 E N 4.508 124.432 120.200 -0.459 0.000 2.174 34 E HA 0.597 4.946 4.350 -0.001 0.000 0.282 34 E C -1.343 174.940 176.600 -0.529 0.000 0.992 34 E CA -0.199 56.002 56.400 -0.331 0.000 0.803 34 E CB 1.492 31.100 29.700 -0.154 0.000 1.090 34 E HN 0.547 nan 8.360 nan 0.000 0.396 35 F N 0.365 120.267 119.950 -0.079 0.000 2.593 35 F HA 0.476 5.002 4.527 -0.001 0.000 0.320 35 F C 0.205 175.986 175.800 -0.033 0.000 1.060 35 F CA -0.734 57.228 58.000 -0.065 0.000 0.940 35 F CB 2.353 41.310 39.000 -0.072 0.000 1.268 35 F HN 0.142 nan 8.300 nan 0.000 0.475 36 T N 2.556 117.223 114.554 0.188 0.000 2.893 36 T HA 0.671 5.020 4.350 -0.001 0.000 0.293 36 T C -0.727 174.042 174.700 0.115 0.000 1.027 36 T CA -0.721 61.452 62.100 0.122 0.000 0.988 36 T CB 1.617 70.532 68.868 0.079 0.000 1.043 36 T HN 0.405 nan 8.240 nan 0.000 0.461 37 M N 1.864 121.527 119.600 0.105 0.000 2.457 37 M HA 0.477 4.957 4.480 -0.001 0.000 0.300 37 M C -0.813 175.564 176.300 0.129 0.000 1.141 37 M CA -0.742 54.629 55.300 0.119 0.000 0.901 37 M CB 2.755 35.427 32.600 0.119 0.000 1.687 37 M HN 0.483 nan 8.290 nan 0.000 0.449 38 T N 2.918 117.539 114.554 0.112 0.000 2.792 38 T HA 0.597 4.947 4.350 -0.001 0.000 0.280 38 T C -0.168 174.558 174.700 0.043 0.000 0.990 38 T CA -0.537 61.608 62.100 0.076 0.000 0.960 38 T CB 0.937 69.835 68.868 0.051 0.000 0.939 38 T HN 0.421 nan 8.240 nan 0.000 0.439 39 I N 2.779 123.337 120.570 -0.020 0.000 2.529 39 I HA 0.252 4.422 4.170 -0.001 0.000 0.284 39 I C 0.733 176.764 176.117 -0.143 0.000 1.082 39 I CA 0.018 61.210 61.300 -0.179 0.000 1.406 39 I CB 0.606 38.399 38.000 -0.345 0.000 1.405 39 I HN 0.580 nan 8.210 nan 0.000 0.548 40 E N 6.279 126.373 120.200 -0.175 0.000 2.255 40 E HA 0.286 4.636 4.350 -0.001 0.000 0.256 40 E C -1.159 175.342 176.600 -0.165 0.000 0.887 40 E CA -0.641 55.685 56.400 -0.123 0.000 0.782 40 E CB 1.077 30.731 29.700 -0.076 0.000 1.214 40 E HN 0.531 nan 8.360 nan 0.000 0.417 41 E N 3.914 124.033 120.200 -0.135 0.000 2.338 41 E HA 0.243 4.593 4.350 -0.001 0.000 0.272 41 E C -0.659 175.890 176.600 -0.086 0.000 1.029 41 E CA -0.023 56.301 56.400 -0.127 0.000 0.872 41 E CB 1.012 30.665 29.700 -0.079 0.000 1.015 41 E HN 0.403 nan 8.360 nan 0.000 0.417 42 K N 1.177 121.522 120.400 -0.091 0.000 2.587 42 K HA 0.318 4.637 4.320 -0.001 0.000 0.276 42 K C -1.285 175.280 176.600 -0.057 0.000 0.956 42 K CA -1.104 55.147 56.287 -0.061 0.000 0.857 42 K CB 1.243 33.707 32.500 -0.060 0.000 1.431 42 K HN 0.166 nan 8.250 nan 0.000 0.420 43 K N 2.790 123.172 120.400 -0.030 0.000 2.339 43 K HA 0.249 4.569 4.320 -0.001 0.000 0.286 43 K C -0.876 175.699 176.600 -0.042 0.000 1.050 43 K CA -0.060 56.214 56.287 -0.022 0.000 0.956 43 K CB 0.539 33.042 32.500 0.005 0.000 0.990 43 K HN 0.605 nan 8.250 nan 0.000 0.475 44 M N 3.434 122.998 119.600 -0.061 0.000 2.530 44 M HA 0.274 4.754 4.480 -0.001 0.000 0.307 44 M C -0.888 175.362 176.300 -0.085 0.000 1.161 44 M CA -1.238 54.015 55.300 -0.078 0.000 0.903 44 M CB 2.280 34.815 32.600 -0.108 0.000 1.711 44 M HN 0.164 nan 8.290 nan 0.000 0.451 45 V N 3.596 123.464 119.914 -0.078 0.000 2.461 45 V HA 0.207 4.326 4.120 -0.001 0.000 0.275 45 V C 0.730 176.755 176.094 -0.115 0.000 1.047 45 V CA -0.082 62.167 62.300 -0.085 0.000 0.955 45 V CB 0.884 32.674 31.823 -0.056 0.000 0.988 45 V HN 0.901 nan 8.190 nan 0.000 0.471 46 I N 0.475 120.944 120.570 -0.168 0.000 4.139 46 I HA 0.460 4.629 4.170 -0.001 0.000 0.335 46 I C 0.240 176.242 176.117 -0.192 0.000 1.327 46 I CA -0.092 61.078 61.300 -0.216 0.000 1.112 46 I CB 0.570 38.369 38.000 -0.335 0.000 1.058 46 I HN 0.650 nan 8.210 nan 0.000 0.396 47 D N -1.088 119.231 120.400 -0.134 0.000 2.752 47 D HA 0.202 4.842 4.640 -0.001 0.000 0.313 47 D C -0.139 176.151 176.300 -0.016 0.000 1.225 47 D CA -0.538 53.435 54.000 -0.045 0.000 0.976 47 D CB 0.365 41.193 40.800 0.047 0.000 1.443 47 D HN -0.173 nan 8.370 nan 0.000 0.515 48 D N -1.176 119.230 120.400 0.011 0.000 2.355 48 D HA -0.010 4.630 4.640 -0.001 0.000 0.218 48 D C 0.940 177.252 176.300 0.020 0.000 1.004 48 D CA 0.665 54.671 54.000 0.010 0.000 0.880 48 D CB 0.240 41.048 40.800 0.013 0.000 0.911 48 D HN 0.590 nan 8.370 nan 0.000 0.528 49 K N -0.788 119.634 120.400 0.037 0.000 2.399 49 K HA 0.361 4.680 4.320 -0.001 0.000 0.204 49 K C 1.037 177.661 176.600 0.041 0.000 1.023 49 K CA 0.222 56.537 56.287 0.046 0.000 1.127 49 K CB 0.603 33.148 32.500 0.075 0.000 0.856 49 K HN -0.073 nan 8.250 nan 0.000 0.514 50 G N 0.959 109.769 108.800 0.017 0.000 2.141 50 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.242 50 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.242 50 G C 0.033 174.931 174.900 -0.003 0.000 0.982 50 G CA 0.196 45.298 45.100 0.003 0.000 0.662 50 G HN 0.372 nan 8.290 nan 0.000 0.527 51 T N 1.900 116.448 114.554 -0.009 0.000 2.934 51 T HA 0.459 4.808 4.350 -0.001 0.000 0.306 51 T C 0.926 175.557 174.700 -0.115 0.000 1.042 51 T CA 1.031 63.097 62.100 -0.056 0.000 1.145 51 T CB 1.121 69.883 68.868 -0.176 0.000 0.982 51 T HN 1.053 nan 8.240 nan 0.000 0.544 52 T N 0.834 115.339 114.554 -0.081 0.000 2.918 52 T HA 0.681 5.031 4.350 -0.001 0.000 0.286 52 T C -0.771 173.890 174.700 -0.065 0.000 1.026 52 T CA -1.105 60.953 62.100 -0.069 0.000 1.031 52 T CB 1.394 70.252 68.868 -0.017 0.000 1.046 52 T HN 0.361 nan 8.240 nan 0.000 0.479 53 L N 1.706 122.889 121.223 -0.066 0.000 2.356 53 L HA 0.455 4.795 4.340 -0.001 0.000 0.277 53 L C -0.246 176.626 176.870 0.002 0.000 0.996 53 L CA -0.494 54.327 54.840 -0.032 0.000 0.822 53 L CB 1.927 43.926 42.059 -0.101 0.000 1.256 53 L HN 0.634 nan 8.230 nan 0.000 0.413 54 Q N 4.372 124.214 119.800 0.070 0.000 2.409 54 Q HA 0.386 4.725 4.340 -0.001 0.000 0.240 54 Q C -0.306 175.671 176.000 -0.038 0.000 1.226 54 Q CA 0.095 55.929 55.803 0.052 0.000 0.895 54 Q CB 0.671 29.489 28.738 0.133 0.000 1.491 54 Q HN 0.753 nan 8.270 nan 0.000 0.509 55 A N 3.490 126.251 122.820 -0.099 0.000 2.269 55 A HA 0.815 5.134 4.320 -0.001 0.000 0.319 55 A C -0.149 177.291 177.584 -0.239 0.000 1.110 55 A CA -0.494 51.436 52.037 -0.178 0.000 0.847 55 A CB 0.924 19.817 19.000 -0.178 0.000 1.161 55 A HN 0.684 nan 8.150 nan 0.000 0.497 56 M N 1.392 120.805 119.600 -0.311 0.000 2.327 56 M HA 0.475 4.954 4.480 -0.001 0.000 0.298 56 M C -0.570 175.512 176.300 -0.363 0.000 1.065 56 M CA -0.345 54.732 55.300 -0.372 0.000 0.916 56 M CB 2.571 34.874 32.600 -0.495 0.000 1.630 56 M HN 0.863 nan 8.290 nan 0.000 0.442 57 T N -0.908 113.422 114.554 -0.373 0.000 2.903 57 T HA 0.702 5.052 4.350 -0.001 0.000 0.299 57 T C -1.041 173.452 174.700 -0.346 0.000 1.093 57 T CA -0.687 61.240 62.100 -0.289 0.000 1.002 57 T CB 1.228 69.996 68.868 -0.168 0.000 1.127 57 T HN 0.304 nan 8.240 nan 0.000 0.488 58 F N 2.418 122.334 119.950 -0.055 0.000 2.424 58 F HA 0.444 4.969 4.527 -0.003 0.000 0.356 58 F C 1.292 177.094 175.800 0.003 0.000 1.110 58 F CA -0.232 57.764 58.000 -0.005 0.000 1.161 58 F CB 0.460 39.525 39.000 0.108 0.000 1.115 58 F HN 0.779 nan 8.300 nan 0.000 0.507 59 N N 2.040 120.830 118.700 0.149 0.000 2.800 59 N HA -0.200 4.540 4.740 -0.001 0.000 0.250 59 N C 0.983 176.525 175.510 0.053 0.000 1.078 59 N CA 1.349 54.462 53.050 0.104 0.000 0.804 59 N CB -1.207 37.361 38.487 0.136 0.000 1.135 59 N HN 1.077 nan 8.380 nan 0.000 0.565 60 G N -2.312 106.494 108.800 0.010 0.000 2.176 60 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.253 60 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.253 60 G C -0.029 174.854 174.900 -0.029 0.000 0.979 60 G CA 0.973 46.061 45.100 -0.021 0.000 0.641 60 G HN 1.484 nan 8.290 nan 0.000 0.530 61 S N -0.765 114.930 115.700 -0.009 0.000 2.568 61 S HA 0.849 5.318 4.470 -0.001 0.000 0.293 61 S C -0.464 174.098 174.600 -0.064 0.000 1.089 61 S CA -0.855 57.331 58.200 -0.023 0.000 0.945 61 S CB 2.187 65.404 63.200 0.028 0.000 1.077 61 S HN 0.379 nan 8.310 nan 0.000 0.485 62 M N 3.113 122.624 119.600 -0.149 0.000 2.167 62 M HA 0.443 4.922 4.480 -0.001 0.000 0.333 62 M C -2.490 173.779 176.300 -0.052 0.000 1.030 62 M CA -2.100 53.016 55.300 -0.308 0.000 0.963 62 M CB 2.049 34.174 32.600 -0.792 0.000 1.589 62 M HN 0.525 nan 8.290 nan 0.000 0.431 63 P HA 0.154 nan 4.420 nan 0.000 0.275 63 P C 0.143 177.528 177.300 0.143 0.000 1.266 63 P CA -0.174 63.094 63.100 0.281 0.000 0.793 63 P CB 0.361 32.200 31.700 0.232 0.000 1.074 64 G N 0.236 109.145 108.800 0.181 0.000 2.699 64 G HA2 0.286 4.245 3.960 -0.001 0.000 0.246 64 G HA3 0.286 4.245 3.960 -0.001 0.000 0.246 64 G C -2.275 172.740 174.900 0.192 0.000 1.219 64 G CA -0.895 44.354 45.100 0.247 0.000 0.866 64 G HN 0.421 nan 8.290 nan 0.000 0.572 65 P HA 0.152 nan 4.420 nan 0.000 0.272 65 P C -0.095 177.312 177.300 0.179 0.000 1.230 65 P CA -0.070 63.128 63.100 0.164 0.000 0.788 65 P CB 0.637 32.429 31.700 0.154 0.000 0.949 66 T N 2.721 117.352 114.554 0.127 0.000 2.794 66 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 66 T C 0.181 174.931 174.700 0.084 0.000 0.949 66 T CA 0.010 62.167 62.100 0.095 0.000 1.101 66 T CB -0.144 68.735 68.868 0.017 0.000 0.905 66 T HN 0.122 nan 8.240 nan 0.000 0.516 67 L N 4.288 125.514 121.223 0.006 0.000 2.289 67 L HA 0.548 4.887 4.340 -0.001 0.000 0.285 67 L C -0.251 176.611 176.870 -0.013 0.000 1.049 67 L CA -0.339 54.408 54.840 -0.156 0.000 0.804 67 L CB 1.547 43.169 42.059 -0.729 0.000 1.195 67 L HN 0.370 nan 8.230 nan 0.000 0.428 68 V N 4.118 124.177 119.914 0.241 0.000 2.531 68 V HA 0.797 4.916 4.120 -0.001 0.000 0.301 68 V C -0.132 176.094 176.094 0.220 0.000 1.034 68 V CA -0.677 61.632 62.300 0.015 0.000 0.865 68 V CB 1.881 33.422 31.823 -0.470 0.000 0.995 68 V HN 0.590 nan 8.190 nan 0.000 0.424 69 V N 1.789 121.741 119.914 0.064 0.000 3.105 69 V HA 0.754 4.873 4.120 -0.001 0.000 0.311 69 V C -1.081 174.948 176.094 -0.108 0.000 1.287 69 V CA -0.887 61.466 62.300 0.088 0.000 1.066 69 V CB 2.318 34.201 31.823 0.101 0.000 1.105 69 V HN 0.827 nan 8.190 nan 0.000 0.462 70 H N -0.382 118.718 119.070 0.049 0.000 2.621 70 H HA 0.556 5.112 4.556 -0.001 0.000 0.360 70 H C -0.315 175.017 175.328 0.006 0.000 1.163 70 H CA -0.276 55.795 56.048 0.038 0.000 1.194 70 H CB 1.489 31.269 29.762 0.030 0.000 1.649 70 H HN 0.930 nan 8.280 nan 0.000 0.532 71 E N 1.029 121.302 120.200 0.122 0.000 2.558 71 E HA 0.082 4.432 4.350 -0.001 0.000 0.255 71 E C 0.624 177.234 176.600 0.016 0.000 0.968 71 E CA 1.125 57.558 56.400 0.055 0.000 0.939 71 E CB -0.024 29.719 29.700 0.072 0.000 0.921 71 E HN 0.946 nan 8.360 nan 0.000 0.477 72 G N 4.069 112.829 108.800 -0.067 0.000 2.234 72 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.235 72 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.235 72 G C 0.006 174.796 174.900 -0.184 0.000 0.997 72 G CA 0.123 45.150 45.100 -0.121 0.000 0.623 72 G HN 0.645 nan 8.290 nan 0.000 0.514 73 D N -0.110 120.218 120.400 -0.119 0.000 2.362 73 D HA 0.470 5.109 4.640 -0.001 0.000 0.238 73 D C 0.078 176.177 176.300 -0.334 0.000 1.212 73 D CA 0.451 54.391 54.000 -0.100 0.000 0.902 73 D CB 0.236 41.025 40.800 -0.019 0.000 1.180 73 D HN 0.246 nan 8.370 nan 0.000 0.445 74 Y N -0.581 119.604 120.300 -0.190 0.000 2.352 74 Y HA 0.349 4.899 4.550 0.000 0.000 0.339 74 Y C 0.207 175.874 175.900 -0.388 0.000 0.992 74 Y CA -0.916 57.007 58.100 -0.295 0.000 1.100 74 Y CB 1.408 39.718 38.460 -0.249 0.000 1.192 74 Y HN -0.068 nan 8.280 nan 0.000 0.458 75 V N 3.821 123.392 119.914 -0.571 0.000 2.432 75 V HA 0.266 4.385 4.120 -0.001 0.000 0.275 75 V C -0.360 175.453 176.094 -0.469 0.000 1.043 75 V CA -0.635 61.306 62.300 -0.600 0.000 0.925 75 V CB 1.314 32.385 31.823 -1.252 0.000 0.985 75 V HN 0.744 nan 8.190 nan 0.000 0.466 76 Q N 4.237 123.924 119.800 -0.188 0.000 2.454 76 Q HA 0.512 4.852 4.340 -0.001 0.000 0.255 76 Q C -1.349 174.658 176.000 0.012 0.000 1.034 76 Q CA -0.611 55.131 55.803 -0.102 0.000 0.736 76 Q CB 1.479 30.158 28.738 -0.099 0.000 1.210 76 Q HN 0.716 nan 8.270 nan 0.000 0.500 77 L N 3.083 124.325 121.223 0.032 0.000 2.282 77 L HA 0.534 4.874 4.340 -0.001 0.000 0.288 77 L C -0.810 176.121 176.870 0.101 0.000 1.033 77 L CA 0.267 55.172 54.840 0.109 0.000 0.807 77 L CB 1.874 44.018 42.059 0.142 0.000 1.209 77 L HN 0.449 nan 8.230 nan 0.000 0.423 78 T N 6.397 121.009 114.554 0.098 0.000 2.744 78 T HA 0.437 4.787 4.350 -0.001 0.000 0.291 78 T C -0.614 174.147 174.700 0.102 0.000 0.957 78 T CA -0.120 62.033 62.100 0.088 0.000 1.002 78 T CB 0.677 69.585 68.868 0.067 0.000 0.919 78 T HN 0.448 nan 8.240 nan 0.000 0.468 79 L N 6.045 127.336 121.223 0.113 0.000 2.287 79 L HA 0.607 4.946 4.340 -0.001 0.000 0.287 79 L C -0.878 176.060 176.870 0.113 0.000 1.022 79 L CA -0.446 54.475 54.840 0.134 0.000 0.814 79 L CB 1.038 43.197 42.059 0.167 0.000 1.217 79 L HN 0.400 nan 8.230 nan 0.000 0.420 80 V N 4.729 124.706 119.914 0.104 0.000 2.417 80 V HA 0.461 4.581 4.120 -0.001 0.000 0.291 80 V C -0.267 175.871 176.094 0.073 0.000 1.024 80 V CA -0.675 61.672 62.300 0.079 0.000 0.861 80 V CB 1.455 33.317 31.823 0.064 0.000 0.985 80 V HN 0.767 nan 8.190 nan 0.000 0.436 81 N N 6.422 125.168 118.700 0.076 0.000 2.707 81 N HA 0.426 5.166 4.740 -0.001 0.000 0.235 81 N C -2.825 172.723 175.510 0.063 0.000 1.028 81 N CA -2.067 51.032 53.050 0.083 0.000 0.906 81 N CB 1.478 40.045 38.487 0.133 0.000 1.131 81 N HN 0.289 nan 8.380 nan 0.000 0.509 82 P HA 0.048 nan 4.420 nan 0.000 0.268 82 P C 0.218 177.538 177.300 0.035 0.000 1.208 82 P CA -0.041 63.079 63.100 0.034 0.000 0.777 82 P CB 0.669 32.382 31.700 0.023 0.000 0.875 83 A N 1.872 124.709 122.820 0.028 0.000 2.178 83 A HA -0.131 4.189 4.320 -0.001 0.000 0.218 83 A C 1.681 179.278 177.584 0.022 0.000 1.157 83 A CA 1.981 54.033 52.037 0.025 0.000 0.689 83 A CB -1.598 17.414 19.000 0.020 0.000 0.787 83 A HN 0.642 nan 8.150 nan 0.000 0.465 84 T N -2.062 112.504 114.554 0.020 0.000 3.118 84 T HA 0.023 4.372 4.350 -0.001 0.000 0.260 84 T C 0.664 175.375 174.700 0.019 0.000 1.139 84 T CA 0.144 62.254 62.100 0.017 0.000 1.085 84 T CB -0.340 68.535 68.868 0.011 0.000 0.934 84 T HN 0.288 nan 8.240 nan 0.000 0.518 85 N N 0.885 119.603 118.700 0.029 0.000 2.493 85 N HA 0.613 5.352 4.740 -0.001 0.000 0.275 85 N C 0.993 176.527 175.510 0.039 0.000 1.186 85 N CA 0.084 53.160 53.050 0.043 0.000 0.978 85 N CB 1.433 39.970 38.487 0.083 0.000 1.184 85 N HN 0.255 nan 8.380 nan 0.000 0.487 86 A N 0.686 123.530 122.820 0.039 0.000 2.063 86 A HA 0.216 4.536 4.320 -0.001 0.000 0.211 86 A C 0.494 178.079 177.584 0.002 0.000 1.177 86 A CA 0.716 52.768 52.037 0.024 0.000 0.759 86 A CB 0.169 19.189 19.000 0.033 0.000 0.857 86 A HN 0.481 nan 8.150 nan 0.000 0.468 87 M N 0.327 119.909 119.600 -0.030 0.000 2.644 87 M HA 0.406 4.886 4.480 -0.001 0.000 0.316 87 M C -2.826 173.283 176.300 -0.319 0.000 1.200 87 M CA -2.782 52.428 55.300 -0.151 0.000 0.944 87 M CB 1.014 33.490 32.600 -0.208 0.000 1.691 87 M HN -0.081 nan 8.290 nan 0.000 0.471 88 P HA 0.290 nan 4.420 nan 0.000 0.277 88 P C -1.053 175.917 177.300 -0.550 0.000 1.240 88 P CA 0.208 63.140 63.100 -0.281 0.000 0.798 88 P CB 0.962 32.575 31.700 -0.144 0.000 0.979 89 H N 0.667 119.747 119.070 0.017 0.000 2.943 89 H HA 0.470 5.025 4.556 -0.002 0.000 0.323 89 H C 0.079 175.422 175.328 0.024 0.000 1.296 89 H CA -0.260 55.794 56.048 0.010 0.000 1.155 89 H CB 2.103 31.868 29.762 0.006 0.000 1.882 89 H HN 0.565 nan 8.280 nan 0.000 0.553 90 N N -0.981 117.844 118.700 0.210 0.000 3.449 90 N HA 0.396 5.135 4.740 -0.001 0.000 0.312 90 N C -1.844 173.804 175.510 0.229 0.000 1.557 90 N CA -0.682 52.471 53.050 0.172 0.000 0.864 90 N CB 1.728 40.273 38.487 0.097 0.000 1.799 90 N HN 0.367 nan 8.380 nan 0.000 0.554 91 V N -0.511 119.492 119.914 0.150 0.000 2.808 91 V HA 0.551 4.670 4.120 -0.001 0.000 0.308 91 V C -1.817 174.244 176.094 -0.055 0.000 1.099 91 V CA -0.553 61.776 62.300 0.049 0.000 0.920 91 V CB 1.828 33.596 31.823 -0.091 0.000 1.014 91 V HN 0.903 nan 8.190 nan 0.000 0.425 92 D N 5.371 125.639 120.400 -0.219 0.000 2.453 92 D HA 0.348 4.988 4.640 -0.001 0.000 0.238 92 D C -1.122 174.977 176.300 -0.336 0.000 1.088 92 D CA -0.184 53.675 54.000 -0.236 0.000 0.854 92 D CB 0.827 41.413 40.800 -0.357 0.000 1.076 92 D HN 0.290 nan 8.370 nan 0.000 0.533 93 F N 2.968 122.789 119.950 -0.214 0.000 2.404 93 F HA 0.236 4.762 4.527 -0.002 0.000 0.358 93 F C 1.969 177.686 175.800 -0.139 0.000 1.120 93 F CA -0.401 57.461 58.000 -0.229 0.000 1.144 93 F CB 0.972 39.661 39.000 -0.517 0.000 1.133 93 F HN 0.497 nan 8.300 nan 0.000 0.495 94 H N 2.139 121.215 119.070 0.010 0.000 2.489 94 H HA -0.110 4.446 4.556 -0.001 0.000 0.295 94 H C 2.052 177.326 175.328 -0.090 0.000 1.082 94 H CA 0.513 56.589 56.048 0.047 0.000 1.295 94 H CB 0.284 30.169 29.762 0.205 0.000 1.380 94 H HN 0.897 nan 8.280 nan 0.000 0.548 95 G N 0.096 108.776 108.800 -0.200 0.000 2.848 95 G HA2 0.204 4.164 3.960 -0.001 0.000 0.208 95 G HA3 0.204 4.164 3.960 -0.001 0.000 0.208 95 G C 0.340 174.889 174.900 -0.585 0.000 1.152 95 G CA 0.371 44.938 45.100 -0.889 0.000 0.789 95 G HN 0.348 nan 8.290 nan 0.000 0.531 96 A N -0.394 122.077 122.820 -0.583 0.000 2.325 96 A HA 0.733 5.053 4.320 -0.001 0.000 0.333 96 A C -0.226 177.175 177.584 -0.305 0.000 1.155 96 A CA -0.379 51.242 52.037 -0.694 0.000 0.814 96 A CB 1.242 19.463 19.000 -1.299 0.000 1.206 96 A HN 0.032 nan 8.150 nan 0.000 0.482 97 T N 1.268 115.714 114.554 -0.181 0.000 2.756 97 T HA 0.663 5.012 4.350 -0.001 0.000 0.290 97 T C 0.286 174.952 174.700 -0.057 0.000 0.985 97 T CA 0.679 62.725 62.100 -0.090 0.000 0.955 97 T CB 0.695 69.535 68.868 -0.047 0.000 0.930 97 T HN 2.174 nan 8.240 nan 0.000 0.451 98 G N 2.103 110.874 108.800 -0.048 0.000 2.612 98 G HA2 0.383 4.343 3.960 -0.001 0.000 0.686 98 G HA3 0.383 4.343 3.960 -0.001 0.000 0.686 98 G C 0.208 175.096 174.900 -0.020 0.000 1.274 98 G CA -0.297 44.789 45.100 -0.023 0.000 0.849 98 G HN 1.761 nan 8.290 nan 0.000 0.595 99 A N -0.898 121.920 122.820 -0.003 0.000 2.783 99 A HA 0.089 4.408 4.320 -0.001 0.000 0.292 99 A C 1.383 178.970 177.584 0.004 0.000 1.495 99 A CA 1.552 53.593 52.037 0.006 0.000 0.787 99 A CB -1.950 17.060 19.000 0.016 0.000 1.017 99 A HN 2.565 nan 8.150 nan 0.000 0.516 100 L N -3.990 117.233 121.223 -0.001 0.000 3.660 100 L HA -0.263 4.076 4.340 -0.001 0.000 0.440 100 L C 1.576 178.442 176.870 -0.008 0.000 1.262 100 L CA 0.828 55.669 54.840 0.002 0.000 0.837 100 L CB -1.956 40.114 42.059 0.017 0.000 1.689 100 L HN 2.345 nan 8.230 nan 0.000 0.890 101 G N -1.561 107.220 108.800 -0.032 0.000 2.148 101 G HA2 0.007 3.967 3.960 -0.001 0.000 0.254 101 G HA3 0.007 3.967 3.960 -0.001 0.000 0.254 101 G C 1.105 175.980 174.900 -0.041 0.000 0.981 101 G CA 0.676 45.740 45.100 -0.060 0.000 0.670 101 G HN 1.858 nan 8.290 nan 0.000 0.528 102 G N -1.509 107.288 108.800 -0.006 0.000 2.201 102 G HA2 0.163 4.123 3.960 -0.001 0.000 0.212 102 G HA3 0.163 4.123 3.960 -0.001 0.000 0.212 102 G C 1.601 176.538 174.900 0.062 0.000 0.994 102 G CA 1.183 46.313 45.100 0.051 0.000 0.644 102 G HN 1.965 nan 8.290 nan 0.000 0.508 103 A N 0.499 123.340 122.820 0.036 0.000 1.933 103 A HA 0.107 4.426 4.320 -0.001 0.000 0.218 103 A C 2.307 179.916 177.584 0.042 0.000 1.175 103 A CA 2.639 54.700 52.037 0.039 0.000 0.628 103 A CB -0.475 18.541 19.000 0.026 0.000 0.814 103 A HN 0.767 nan 8.150 nan 0.000 0.444 104 K N -0.815 119.605 120.400 0.034 0.000 2.362 104 K HA 0.149 4.468 4.320 -0.001 0.000 0.200 104 K C 1.396 178.018 176.600 0.037 0.000 1.046 104 K CA 1.148 57.453 56.287 0.030 0.000 0.952 104 K CB -0.495 32.019 32.500 0.024 0.000 0.753 104 K HN 0.662 nan 8.250 nan 0.000 0.466 105 L N 0.378 121.630 121.223 0.048 0.000 2.693 105 L HA 0.170 4.510 4.340 -0.001 0.000 0.235 105 L C 1.256 178.166 176.870 0.067 0.000 1.127 105 L CA 0.574 55.447 54.840 0.055 0.000 0.914 105 L CB 0.518 42.613 42.059 0.059 0.000 1.193 105 L HN 0.289 nan 8.230 nan 0.000 0.502 106 T N -5.228 109.371 114.554 0.075 0.000 3.393 106 T HA 0.215 4.564 4.350 -0.001 0.000 0.298 106 T C 0.391 175.142 174.700 0.085 0.000 1.004 106 T CA -0.519 61.636 62.100 0.092 0.000 0.956 106 T CB -0.278 68.664 68.868 0.124 0.000 1.182 106 T HN -0.065 nan 8.240 nan 0.000 0.497 107 N N 3.153 121.889 118.700 0.061 0.000 2.416 107 N HA 0.265 5.005 4.740 -0.001 0.000 0.271 107 N C -0.202 175.337 175.510 0.048 0.000 1.245 107 N CA 0.150 53.228 53.050 0.046 0.000 0.940 107 N CB 1.443 39.944 38.487 0.025 0.000 1.175 107 N HN 0.537 nan 8.380 nan 0.000 0.483 108 V N 0.682 120.633 119.914 0.062 0.000 2.376 108 V HA 0.442 4.561 4.120 -0.001 0.000 0.287 108 V C 0.182 176.306 176.094 0.049 0.000 1.015 108 V CA -1.275 61.063 62.300 0.064 0.000 0.834 108 V CB 1.338 33.216 31.823 0.091 0.000 1.001 108 V HN 0.319 nan 8.190 nan 0.000 0.428 109 N N 4.514 123.230 118.700 0.027 0.000 2.399 109 N HA 0.386 5.126 4.740 -0.001 0.000 0.250 109 N C -2.668 172.861 175.510 0.031 0.000 1.272 109 N CA -1.356 51.700 53.050 0.011 0.000 0.928 109 N CB 0.605 39.094 38.487 0.004 0.000 1.158 109 N HN 0.427 nan 8.380 nan 0.000 0.463 110 P HA 0.046 nan 4.420 nan 0.000 0.264 110 P C 0.753 178.072 177.300 0.032 0.000 1.183 110 P CA 0.789 63.913 63.100 0.039 0.000 0.763 110 P CB 0.262 31.979 31.700 0.030 0.000 0.807 111 G N 1.487 110.309 108.800 0.036 0.000 2.175 111 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.244 111 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.244 111 G C -0.046 174.873 174.900 0.032 0.000 0.982 111 G CA -0.255 44.863 45.100 0.030 0.000 0.641 111 G HN 0.550 nan 8.290 nan 0.000 0.527 112 E N 0.002 120.226 120.200 0.040 0.000 2.281 112 E HA 0.646 4.996 4.350 -0.001 0.000 0.262 112 E C 0.084 176.716 176.600 0.053 0.000 0.933 112 E CA -0.700 55.724 56.400 0.042 0.000 0.809 112 E CB 1.317 31.041 29.700 0.040 0.000 1.242 112 E HN 0.573 nan 8.360 nan 0.000 0.418 113 Q N -0.262 119.569 119.800 0.051 0.000 2.456 113 Q HA 0.829 5.169 4.340 -0.001 0.000 0.284 113 Q C -1.750 174.286 176.000 0.060 0.000 1.061 113 Q CA -1.153 54.687 55.803 0.061 0.000 0.799 113 Q CB 2.183 30.954 28.738 0.055 0.000 1.445 113 Q HN 0.484 nan 8.270 nan 0.000 0.411 114 A N 0.696 123.559 122.820 0.071 0.000 2.566 114 A HA 0.855 5.174 4.320 -0.001 0.000 0.292 114 A C -1.176 176.453 177.584 0.076 0.000 1.112 114 A CA -0.664 51.414 52.037 0.069 0.000 0.707 114 A CB 2.377 21.421 19.000 0.074 0.000 1.302 114 A HN 0.629 nan 8.150 nan 0.000 0.409 115 T N 1.266 115.861 114.554 0.068 0.000 2.881 115 T HA 0.545 4.894 4.350 -0.001 0.000 0.291 115 T C -1.177 173.566 174.700 0.072 0.000 0.990 115 T CA -0.180 61.960 62.100 0.068 0.000 0.976 115 T CB 0.974 69.873 68.868 0.050 0.000 0.970 115 T HN 0.731 nan 8.240 nan 0.000 0.438 116 L N 3.068 124.344 121.223 0.089 0.000 2.346 116 L HA 0.746 5.085 4.340 -0.001 0.000 0.274 116 L C -0.357 176.554 176.870 0.068 0.000 1.007 116 L CA -0.649 54.255 54.840 0.105 0.000 0.818 116 L CB 1.522 43.684 42.059 0.172 0.000 1.284 116 L HN 0.561 nan 8.230 nan 0.000 0.424 117 R N 4.189 124.729 120.500 0.066 0.000 2.599 117 R HA 0.705 5.044 4.340 -0.001 0.000 0.295 117 R C -1.783 174.586 176.300 0.115 0.000 0.963 117 R CA -0.544 55.559 56.100 0.005 0.000 0.883 117 R CB 1.239 31.536 30.300 -0.006 0.000 1.171 117 R HN 0.672 nan 8.270 nan 0.000 0.450 118 F N 0.327 120.250 119.950 -0.045 0.000 2.626 118 F HA 0.488 5.014 4.527 -0.001 0.000 0.311 118 F C -1.209 174.536 175.800 -0.090 0.000 1.088 118 F CA -1.303 56.666 58.000 -0.053 0.000 0.949 118 F CB 1.217 40.127 39.000 -0.150 0.000 1.322 118 F HN 0.268 nan 8.300 nan 0.000 0.461 119 K N 1.877 122.287 120.400 0.016 0.000 2.297 119 K HA 0.661 4.980 4.320 -0.001 0.000 0.286 119 K C -0.453 176.048 176.600 -0.164 0.000 1.053 119 K CA -0.408 55.633 56.287 -0.411 0.000 0.940 119 K CB 1.080 33.326 32.500 -0.423 0.000 1.019 119 K HN 0.916 nan 8.250 nan 0.000 0.475 120 A N 4.764 127.408 122.820 -0.294 0.000 3.015 120 A HA 0.091 4.410 4.320 -0.001 0.000 0.293 120 A C 0.046 177.543 177.584 -0.145 0.000 1.572 120 A CA -0.544 51.407 52.037 -0.144 0.000 1.274 120 A CB -0.249 18.655 19.000 -0.159 0.000 1.156 120 A HN 0.886 nan 8.150 nan 0.000 0.562 121 D N 0.546 120.873 120.400 -0.121 0.000 2.339 121 D HA 0.032 4.671 4.640 -0.001 0.000 0.217 121 D C 0.414 176.702 176.300 -0.021 0.000 1.050 121 D CA 0.299 54.248 54.000 -0.085 0.000 0.856 121 D CB 0.163 40.915 40.800 -0.080 0.000 0.922 121 D HN 0.474 nan 8.370 nan 0.000 0.518 122 R N 0.233 120.729 120.500 -0.006 0.000 2.575 122 R HA 0.449 4.788 4.340 -0.001 0.000 0.293 122 R C -0.457 175.972 176.300 0.214 0.000 0.983 122 R CA -0.647 55.516 56.100 0.105 0.000 0.887 122 R CB 2.023 32.420 30.300 0.161 0.000 1.184 122 R HN 0.067 nan 8.270 nan 0.000 0.445 123 S N 0.873 116.695 115.700 0.203 0.000 2.601 123 S HA 0.841 5.310 4.470 -0.001 0.000 0.271 123 S C 0.412 175.070 174.600 0.097 0.000 1.305 123 S CA 0.057 58.393 58.200 0.226 0.000 1.022 123 S CB 1.667 65.002 63.200 0.225 0.000 0.940 123 S HN 0.913 nan 8.310 nan 0.000 0.525 124 G N 0.849 109.573 108.800 -0.125 0.000 2.359 124 G HA2 0.354 4.313 3.960 -0.001 0.000 0.314 124 G HA3 0.354 4.313 3.960 -0.001 0.000 0.314 124 G C -0.658 173.834 174.900 -0.679 0.000 1.364 124 G CA -0.436 44.078 45.100 -0.977 0.000 0.978 124 G HN 1.401 nan 8.290 nan 0.000 0.615 125 T N -1.277 112.753 114.554 -0.873 0.000 2.771 125 T HA 0.726 5.076 4.350 -0.001 0.000 0.291 125 T C -0.705 173.699 174.700 -0.493 0.000 0.954 125 T CA -0.354 61.506 62.100 -0.401 0.000 1.045 125 T CB 0.905 69.609 68.868 -0.274 0.000 0.917 125 T HN 0.612 nan 8.240 nan 0.000 0.484 126 F N 1.356 121.273 119.950 -0.055 0.000 2.540 126 F HA 0.504 5.031 4.527 -0.000 0.000 0.317 126 F C 0.031 175.809 175.800 -0.036 0.000 1.104 126 F CA -1.383 56.621 58.000 0.007 0.000 0.913 126 F CB 1.913 40.961 39.000 0.079 0.000 1.170 126 F HN 0.360 nan 8.300 nan 0.000 0.450 127 V N 3.447 123.378 119.914 0.030 0.000 2.637 127 V HA 0.039 4.158 4.120 -0.001 0.000 0.296 127 V C -0.574 175.321 176.094 -0.332 0.000 1.046 127 V CA -0.191 61.960 62.300 -0.249 0.000 1.066 127 V CB 0.191 31.794 31.823 -0.366 0.000 0.968 127 V HN 0.631 nan 8.190 nan 0.000 0.483 128 Y N 3.561 123.651 120.300 -0.351 0.000 2.468 128 Y HA 0.866 5.416 4.550 0.001 0.000 0.342 128 Y C -0.403 175.272 175.900 -0.376 0.000 1.021 128 Y CA -1.326 56.416 58.100 -0.598 0.000 1.079 128 Y CB 1.340 39.155 38.460 -1.075 0.000 1.226 128 Y HN 0.860 nan 8.280 nan 0.000 0.460 129 H N 0.178 119.153 119.070 -0.159 0.000 3.042 129 H HA 0.478 5.034 4.556 -0.000 0.000 0.346 129 H C -1.432 174.030 175.328 0.225 0.000 1.294 129 H CA -1.542 54.547 56.048 0.067 0.000 1.141 129 H CB 0.661 30.423 29.762 0.001 0.000 1.872 129 H HN 1.111 nan 8.280 nan 0.000 0.541 130 C N 1.573 121.193 119.300 0.533 0.000 2.676 130 C HA 0.715 5.175 4.460 -0.001 0.000 0.416 130 C C 0.814 176.018 174.990 0.358 0.000 1.299 130 C CA 0.744 59.989 59.018 0.378 0.000 2.048 130 C CB -1.017 26.892 27.740 0.282 0.000 2.713 130 C HN 0.959 nan 8.230 nan 0.000 0.624 131 A N 6.243 129.176 122.820 0.188 0.000 3.474 131 A HA 0.495 4.814 4.320 -0.001 0.000 0.251 131 A C -2.880 174.717 177.584 0.023 0.000 1.062 131 A CA -0.646 51.481 52.037 0.150 0.000 0.945 131 A CB 0.143 19.251 19.000 0.179 0.000 1.296 131 A HN 0.716 nan 8.150 nan 0.000 0.592 132 P HA 0.305 nan 4.420 nan 0.000 0.276 132 P C -0.024 177.228 177.300 -0.080 0.000 1.235 132 P CA 0.001 63.009 63.100 -0.154 0.000 0.772 132 P CB 0.711 32.175 31.700 -0.394 0.000 0.871 133 E N 2.470 122.648 120.200 -0.037 0.000 2.652 133 E HA 0.171 4.520 4.350 -0.001 0.000 0.255 133 E C 1.470 178.067 176.600 -0.004 0.000 0.952 133 E CA 1.966 58.362 56.400 -0.007 0.000 0.947 133 E CB -0.773 28.925 29.700 -0.003 0.000 0.912 133 E HN 0.753 nan 8.360 nan 0.000 0.489 134 G N 3.839 112.655 108.800 0.026 0.000 2.205 134 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.261 134 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.261 134 G C 0.533 175.490 174.900 0.094 0.000 0.980 134 G CA 0.633 45.760 45.100 0.045 0.000 0.632 134 G HN 0.678 nan 8.290 nan 0.000 0.533 135 M N -1.109 118.554 119.600 0.105 0.000 3.470 135 M HA 0.590 5.070 4.480 -0.001 0.000 0.454 135 M C 0.982 177.432 176.300 0.250 0.000 1.631 135 M CA -0.462 54.992 55.300 0.257 0.000 0.732 135 M CB 0.462 33.288 32.600 0.378 0.000 1.454 135 M HN -0.092 nan 8.290 nan 0.000 0.521 136 V N 1.602 121.610 119.914 0.158 0.000 2.237 136 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 136 V C -0.371 175.840 176.094 0.196 0.000 1.046 136 V CA 2.152 64.543 62.300 0.152 0.000 1.007 136 V CB -1.697 30.201 31.823 0.126 0.000 0.638 136 V HN 0.402 nan 8.190 nan 0.000 0.445 137 P HA -0.187 nan 4.420 nan 0.000 0.217 137 P C 1.377 178.828 177.300 0.251 0.000 1.150 137 P CA 1.540 64.728 63.100 0.146 0.000 0.832 137 P CB -0.185 31.563 31.700 0.081 0.000 0.787 138 W N 0.759 122.147 121.300 0.147 0.000 2.358 138 W HA -0.144 4.516 4.660 0.000 0.000 0.303 138 W C 2.332 178.957 176.519 0.176 0.000 1.208 138 W CA 1.520 58.964 57.345 0.166 0.000 1.274 138 W CB -1.264 28.362 29.460 0.278 0.000 1.138 138 W HN 0.109 nan 8.180 nan 0.000 0.515 139 H N -1.243 117.837 119.070 0.018 0.000 2.389 139 H HA -0.114 4.441 4.556 -0.002 0.000 0.299 139 H C 2.168 177.459 175.328 -0.063 0.000 1.081 139 H CA 1.864 57.816 56.048 -0.160 0.000 1.345 139 H CB -0.239 29.507 29.762 -0.026 0.000 1.393 139 H HN 0.017 nan 8.280 nan 0.000 0.520 140 V N 1.160 121.162 119.914 0.146 0.000 2.283 140 V HA -0.200 3.920 4.120 -0.001 0.000 0.243 140 V C 2.841 179.012 176.094 0.127 0.000 1.039 140 V CA 1.590 63.949 62.300 0.098 0.000 1.016 140 V CB -0.483 31.327 31.823 -0.020 0.000 0.650 140 V HN 0.377 nan 8.190 nan 0.000 0.449 141 V N -2.210 117.791 119.914 0.145 0.000 2.759 141 V HA -0.095 4.025 4.120 -0.001 0.000 0.256 141 V C 1.982 178.173 176.094 0.162 0.000 1.080 141 V CA 2.035 64.469 62.300 0.223 0.000 1.101 141 V CB -0.616 31.395 31.823 0.314 0.000 0.698 141 V HN 0.462 nan 8.190 nan 0.000 0.477 142 S N 0.567 116.270 115.700 0.005 0.000 2.607 142 S HA 0.414 4.884 4.470 -0.001 0.000 0.224 142 S C 1.519 176.011 174.600 -0.179 0.000 0.969 142 S CA 0.918 59.037 58.200 -0.134 0.000 0.927 142 S CB 0.259 63.210 63.200 -0.414 0.000 0.772 142 S HN 1.295 nan 8.310 nan 0.000 0.533 143 G N 0.938 109.683 108.800 -0.092 0.000 2.273 143 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.162 143 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.162 143 G C 0.152 175.043 174.900 -0.015 0.000 1.006 143 G CA -0.598 44.383 45.100 -0.198 0.000 0.704 143 G HN 0.405 nan 8.290 nan 0.000 0.487 144 M N 2.840 122.455 119.600 0.025 0.000 3.422 144 M HA 0.451 4.930 4.480 -0.001 0.000 0.248 144 M C 0.457 176.986 176.300 0.381 0.000 1.433 144 M CA 0.476 55.817 55.300 0.067 0.000 1.592 144 M CB 0.103 32.601 32.600 -0.169 0.000 1.078 144 M HN 0.497 nan 8.290 nan 0.000 0.578 145 S N -0.260 115.654 115.700 0.356 0.000 2.588 145 S HA 0.991 5.461 4.470 -0.001 0.000 0.269 145 S C -0.565 173.890 174.600 -0.241 0.000 1.157 145 S CA -0.452 57.780 58.200 0.053 0.000 0.824 145 S CB 2.428 65.626 63.200 -0.004 0.000 1.126 145 S HN 0.602 nan 8.310 nan 0.000 0.464 146 G N -0.023 108.211 108.800 -0.943 0.000 2.561 146 G HA2 0.631 4.590 3.960 -0.001 0.000 0.310 146 G HA3 0.631 4.590 3.960 -0.001 0.000 0.310 146 G C -1.597 172.783 174.900 -0.868 0.000 1.292 146 G CA -0.480 44.092 45.100 -0.881 0.000 0.811 146 G HN 0.919 nan 8.290 nan 0.000 0.482 147 T N 0.388 114.748 114.554 -0.324 0.000 2.841 147 T HA 0.555 4.904 4.350 -0.001 0.000 0.283 147 T C -1.047 173.787 174.700 0.222 0.000 1.000 147 T CA -0.282 61.791 62.100 -0.045 0.000 0.977 147 T CB 1.760 70.603 68.868 -0.042 0.000 0.979 147 T HN 0.633 nan 8.240 nan 0.000 0.446 148 L N 3.745 125.143 121.223 0.291 0.000 2.272 148 L HA 0.692 5.032 4.340 -0.001 0.000 0.289 148 L C -0.532 176.462 176.870 0.206 0.000 1.032 148 L CA -0.519 54.479 54.840 0.262 0.000 0.810 148 L CB 0.999 43.287 42.059 0.382 0.000 1.205 148 L HN 0.735 nan 8.230 nan 0.000 0.422 149 M N 5.905 125.560 119.600 0.093 0.000 2.101 149 M HA 0.498 4.977 4.480 -0.001 0.000 0.340 149 M C -1.481 174.863 176.300 0.073 0.000 1.057 149 M CA -0.598 54.747 55.300 0.076 0.000 0.984 149 M CB 1.115 33.707 32.600 -0.014 0.000 1.560 149 M HN 0.431 nan 8.290 nan 0.000 0.435 150 V N 7.118 127.132 119.914 0.166 0.000 2.311 150 V HA 0.337 4.456 4.120 -0.001 0.000 0.275 150 V C -0.061 176.131 176.094 0.162 0.000 1.022 150 V CA -0.608 61.767 62.300 0.124 0.000 0.830 150 V CB 0.730 32.658 31.823 0.175 0.000 1.012 150 V HN 0.815 nan 8.190 nan 0.000 0.452 151 L N 7.276 128.484 121.223 -0.025 0.000 2.371 151 L HA 0.408 4.748 4.340 -0.001 0.000 0.272 151 L C -2.136 174.755 176.870 0.034 0.000 1.124 151 L CA -1.714 53.095 54.840 -0.051 0.000 0.816 151 L CB 1.267 43.163 42.059 -0.271 0.000 1.129 151 L HN 0.373 nan 8.230 nan 0.000 0.448 152 P HA 0.047 nan 4.420 nan 0.000 0.269 152 P C 0.063 177.447 177.300 0.139 0.000 1.209 152 P CA -0.201 62.946 63.100 0.077 0.000 0.776 152 P CB 0.578 32.291 31.700 0.022 0.000 0.876 153 R N 1.606 122.185 120.500 0.131 0.000 2.152 153 R HA -0.149 4.191 4.340 -0.001 0.000 0.232 153 R C 0.868 177.202 176.300 0.057 0.000 1.117 153 R CA 1.502 57.675 56.100 0.122 0.000 0.981 153 R CB -0.237 30.089 30.300 0.044 0.000 0.870 153 R HN 0.424 nan 8.270 nan 0.000 0.451 154 D N -0.413 120.007 120.400 0.033 0.000 2.427 154 D HA 0.184 4.824 4.640 -0.001 0.000 0.224 154 D C -0.181 176.111 176.300 -0.013 0.000 1.157 154 D CA 0.753 54.753 54.000 0.001 0.000 0.828 154 D CB 0.460 41.255 40.800 -0.008 0.000 0.974 154 D HN 0.425 nan 8.370 nan 0.000 0.498 155 G N -0.063 108.735 108.800 -0.004 0.000 2.796 155 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.571 155 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.571 155 G C -0.397 174.432 174.900 -0.119 0.000 1.370 155 G CA -0.468 44.596 45.100 -0.060 0.000 0.856 155 G HN 0.254 nan 8.290 nan 0.000 0.538 156 L N 0.376 121.488 121.223 -0.184 0.000 2.452 156 L HA 0.505 4.844 4.340 -0.001 0.000 0.267 156 L C 0.579 177.404 176.870 -0.074 0.000 1.188 156 L CA -0.300 54.408 54.840 -0.220 0.000 0.821 156 L CB 0.620 42.513 42.059 -0.277 0.000 1.102 156 L HN 0.439 nan 8.230 nan 0.000 0.470 157 K N 1.335 121.742 120.400 0.012 0.000 2.422 157 K HA 0.329 4.648 4.320 -0.001 0.000 0.251 157 K C -1.016 175.562 176.600 -0.037 0.000 0.933 157 K CA -0.856 55.422 56.287 -0.016 0.000 0.798 157 K CB 2.122 34.626 32.500 0.006 0.000 1.238 157 K HN 0.593 nan 8.250 nan 0.000 0.428 158 D N 1.024 121.274 120.400 -0.251 0.000 2.433 158 D HA 0.192 4.831 4.640 -0.001 0.000 0.255 158 D C -1.726 174.460 176.300 -0.192 0.000 1.226 158 D CA -1.608 52.116 54.000 -0.460 0.000 1.015 158 D CB 0.269 40.557 40.800 -0.853 0.000 1.091 158 D HN 0.066 nan 8.370 nan 0.000 0.527 159 P HA -0.082 nan 4.420 nan 0.000 0.221 159 P C 0.580 177.875 177.300 -0.009 0.000 1.145 159 P CA 1.299 64.387 63.100 -0.019 0.000 0.795 159 P CB 0.154 31.876 31.700 0.036 0.000 0.775 160 Q N -1.763 118.019 119.800 -0.029 0.000 2.280 160 Q HA 0.358 4.697 4.340 -0.001 0.000 0.201 160 Q C 1.318 177.304 176.000 -0.025 0.000 0.890 160 Q CA 0.608 56.401 55.803 -0.015 0.000 0.947 160 Q CB -0.531 28.203 28.738 -0.007 0.000 1.081 160 Q HN 0.184 nan 8.270 nan 0.000 0.502 161 G N 0.195 108.972 108.800 -0.037 0.000 2.159 161 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.256 161 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.256 161 G C -0.017 174.853 174.900 -0.049 0.000 0.977 161 G CA 0.005 45.086 45.100 -0.030 0.000 0.652 161 G HN 0.258 nan 8.290 nan 0.000 0.531 162 K N 0.939 121.293 120.400 -0.078 0.000 2.154 162 K HA 0.433 4.752 4.320 -0.001 0.000 0.264 162 K C -2.401 174.135 176.600 -0.107 0.000 1.008 162 K CA -1.666 54.573 56.287 -0.081 0.000 0.937 162 K CB 0.830 33.281 32.500 -0.082 0.000 1.002 162 K HN 0.042 nan 8.250 nan 0.000 0.469 163 P HA 0.137 nan 4.420 nan 0.000 0.271 163 P C -0.785 176.458 177.300 -0.095 0.000 1.216 163 P CA 0.103 63.160 63.100 -0.072 0.000 0.776 163 P CB 0.542 32.216 31.700 -0.043 0.000 0.881 164 L N 3.212 124.377 121.223 -0.097 0.000 2.323 164 L HA 0.645 4.985 4.340 -0.001 0.000 0.265 164 L C 0.366 177.245 176.870 0.014 0.000 1.012 164 L CA -0.792 53.991 54.840 -0.096 0.000 0.820 164 L CB 1.910 43.846 42.059 -0.204 0.000 1.334 164 L HN 0.605 nan 8.230 nan 0.000 0.427 165 H N 0.027 119.065 119.070 -0.053 0.000 3.017 165 H HA 0.422 4.977 4.556 -0.001 0.000 0.346 165 H C -1.987 173.357 175.328 0.027 0.000 1.286 165 H CA -0.829 55.159 56.048 -0.100 0.000 1.120 165 H CB 1.589 31.249 29.762 -0.171 0.000 1.860 165 H HN 0.504 nan 8.280 nan 0.000 0.542 166 Y N -0.562 119.694 120.300 -0.073 0.000 2.509 166 Y HA 0.432 4.982 4.550 -0.001 0.000 0.341 166 Y C 0.096 176.053 175.900 0.095 0.000 1.038 166 Y CA -1.141 56.911 58.100 -0.079 0.000 1.089 166 Y CB 1.154 39.594 38.460 -0.032 0.000 1.241 166 Y HN 0.459 nan 8.280 nan 0.000 0.468 167 D N 0.686 121.197 120.400 0.184 0.000 2.367 167 D HA 0.069 4.708 4.640 -0.001 0.000 0.207 167 D C 0.040 176.399 176.300 0.098 0.000 1.034 167 D CA 0.673 54.750 54.000 0.129 0.000 0.861 167 D CB 0.446 41.325 40.800 0.131 0.000 0.943 167 D HN 0.530 nan 8.370 nan 0.000 0.515 168 R N 0.319 120.914 120.500 0.157 0.000 2.579 168 R HA 0.531 4.870 4.340 -0.001 0.000 0.260 168 R C -2.121 174.157 176.300 -0.037 0.000 1.103 168 R CA -0.454 55.649 56.100 0.006 0.000 0.942 168 R CB 1.281 31.547 30.300 -0.057 0.000 1.251 168 R HN -0.134 nan 8.270 nan 0.000 0.450 169 A N 3.500 126.205 122.820 -0.191 0.000 2.355 169 A HA 0.786 5.105 4.320 -0.001 0.000 0.317 169 A C -1.714 175.623 177.584 -0.413 0.000 1.094 169 A CA -0.482 51.401 52.037 -0.257 0.000 0.764 169 A CB 0.881 19.796 19.000 -0.142 0.000 1.230 169 A HN 0.548 nan 8.150 nan 0.000 0.448 170 Y N -0.260 120.015 120.300 -0.042 0.000 2.499 170 Y HA 0.674 5.223 4.550 -0.001 0.000 0.347 170 Y C 0.534 176.393 175.900 -0.068 0.000 0.987 170 Y CA -0.536 57.541 58.100 -0.038 0.000 1.044 170 Y CB 2.636 41.070 38.460 -0.043 0.000 1.245 170 Y HN 0.570 nan 8.280 nan 0.000 0.461 171 T N 3.751 118.381 114.554 0.127 0.000 2.786 171 T HA 0.706 5.055 4.350 -0.001 0.000 0.283 171 T C -1.255 173.425 174.700 -0.034 0.000 0.992 171 T CA -0.384 61.728 62.100 0.019 0.000 0.954 171 T CB -0.085 68.789 68.868 0.010 0.000 0.934 171 T HN 0.391 nan 8.240 nan 0.000 0.440 172 I N 4.298 124.776 120.570 -0.153 0.000 2.389 172 I HA 0.544 4.714 4.170 -0.001 0.000 0.288 172 I C 0.696 176.552 176.117 -0.435 0.000 0.999 172 I CA -0.378 60.723 61.300 -0.332 0.000 1.129 172 I CB 1.998 39.664 38.000 -0.556 0.000 1.288 172 I HN 0.703 nan 8.210 nan 0.000 0.444 173 G N 4.241 112.891 108.800 -0.250 0.000 2.368 173 G HA2 0.549 4.509 3.960 -0.001 0.000 0.320 173 G HA3 0.549 4.509 3.960 -0.001 0.000 0.320 173 G C -0.946 173.783 174.900 -0.285 0.000 1.158 173 G CA -0.390 44.546 45.100 -0.272 0.000 0.912 173 G HN 0.596 nan 8.290 nan 0.000 0.456 174 E N 1.937 121.848 120.200 -0.481 0.000 2.151 174 E HA 0.515 4.865 4.350 -0.001 0.000 0.275 174 E C -1.317 175.019 176.600 -0.439 0.000 0.936 174 E CA -0.709 55.606 56.400 -0.142 0.000 0.777 174 E CB 0.960 30.742 29.700 0.137 0.000 1.108 174 E HN 0.263 nan 8.360 nan 0.000 0.401 175 F N 4.061 124.050 119.950 0.065 0.000 2.445 175 F HA 0.171 4.697 4.527 -0.001 0.000 0.348 175 F C -0.216 175.584 175.800 -0.001 0.000 1.125 175 F CA -1.112 56.901 58.000 0.022 0.000 0.983 175 F CB 1.182 40.181 39.000 -0.000 0.000 1.198 175 F HN 0.357 nan 8.300 nan 0.000 0.436 176 D N 5.040 125.501 120.400 0.101 0.000 2.339 176 D HA 0.236 4.875 4.640 -0.001 0.000 0.256 176 D C -0.431 175.820 176.300 -0.082 0.000 1.214 176 D CA 0.036 54.024 54.000 -0.020 0.000 0.877 176 D CB 1.214 42.023 40.800 0.015 0.000 1.111 176 D HN 0.391 nan 8.370 nan 0.000 0.478 177 L N 1.839 122.915 121.223 -0.245 0.000 2.331 177 L HA 0.360 4.700 4.340 -0.001 0.000 0.275 177 L C -0.662 175.934 176.870 -0.457 0.000 1.022 177 L CA -1.176 53.565 54.840 -0.164 0.000 0.812 177 L CB 1.190 43.211 42.059 -0.065 0.000 1.257 177 L HN 0.364 nan 8.230 nan 0.000 0.435 178 Y N 2.424 122.792 120.300 0.114 0.000 2.584 178 Y HA 0.356 4.905 4.550 -0.001 0.000 0.358 178 Y C -0.277 175.706 175.900 0.139 0.000 1.028 178 Y CA -0.728 57.444 58.100 0.121 0.000 1.148 178 Y CB 0.564 39.083 38.460 0.097 0.000 1.126 178 Y HN 0.252 nan 8.280 nan 0.000 0.658 179 I N 3.797 124.499 120.570 0.220 0.000 2.352 179 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 179 I C -2.322 174.022 176.117 0.378 0.000 1.036 179 I CA -3.087 58.351 61.300 0.230 0.000 1.336 179 I CB 0.529 38.529 38.000 -0.000 0.000 1.407 179 I HN 0.188 nan 8.210 nan 0.000 0.497 180 P HA 0.283 nan 4.420 nan 0.000 0.274 180 P C -0.573 176.902 177.300 0.293 0.000 1.237 180 P CA -0.400 62.882 63.100 0.302 0.000 0.793 180 P CB 0.911 32.791 31.700 0.299 0.000 0.977 181 K N 0.393 120.875 120.400 0.137 0.000 2.281 181 K HA 0.673 4.993 4.320 -0.001 0.000 0.242 181 K C 0.379 176.981 176.600 0.004 0.000 0.971 181 K CA -0.858 55.429 56.287 0.001 0.000 0.834 181 K CB 1.784 34.207 32.500 -0.128 0.000 1.181 181 K HN 0.532 nan 8.250 nan 0.000 0.435 182 G N 0.594 109.375 108.800 -0.032 0.000 2.557 182 G HA2 0.240 4.200 3.960 -0.001 0.000 0.302 182 G HA3 0.240 4.200 3.960 -0.001 0.000 0.302 182 G C -1.867 173.013 174.900 -0.034 0.000 1.311 182 G CA -1.264 43.822 45.100 -0.024 0.000 1.030 182 G HN 0.301 nan 8.290 nan 0.000 0.509 183 P HA -0.068 nan 4.420 nan 0.000 0.219 183 P C 1.085 178.363 177.300 -0.036 0.000 1.146 183 P CA 1.423 64.508 63.100 -0.026 0.000 0.808 183 P CB 0.123 31.812 31.700 -0.018 0.000 0.779 184 D N -1.699 118.676 120.400 -0.041 0.000 2.363 184 D HA 0.034 4.673 4.640 -0.001 0.000 0.226 184 D C 1.457 177.718 176.300 -0.066 0.000 1.020 184 D CA 0.821 54.793 54.000 -0.046 0.000 0.892 184 D CB -1.071 39.705 40.800 -0.040 0.000 0.900 184 D HN 0.239 nan 8.370 nan 0.000 0.531 185 G N -0.016 108.732 108.800 -0.085 0.000 2.159 185 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.256 185 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.256 185 G C 0.125 174.905 174.900 -0.201 0.000 0.977 185 G CA 0.278 45.300 45.100 -0.130 0.000 0.652 185 G HN 0.485 nan 8.290 nan 0.000 0.531 186 K N -0.309 119.997 120.400 -0.158 0.000 2.118 186 K HA 0.521 4.840 4.320 -0.001 0.000 0.267 186 K C -0.133 176.367 176.600 -0.167 0.000 0.991 186 K CA -0.888 55.301 56.287 -0.163 0.000 0.916 186 K CB 0.939 33.401 32.500 -0.065 0.000 1.041 186 K HN 0.113 nan 8.250 nan 0.000 0.455 187 Y N 1.808 122.114 120.300 0.009 0.000 2.597 187 Y HA -0.027 4.522 4.550 -0.000 0.000 0.336 187 Y C 0.967 176.844 175.900 -0.039 0.000 1.216 187 Y CA 0.412 58.524 58.100 0.019 0.000 1.463 187 Y CB 0.371 38.867 38.460 0.060 0.000 1.303 187 Y HN 0.191 nan 8.280 nan 0.000 0.576 188 K N 2.202 122.661 120.400 0.099 0.000 2.185 188 K HA 0.112 4.432 4.320 -0.001 0.000 0.271 188 K C -0.867 175.569 176.600 -0.274 0.000 1.013 188 K CA -0.523 55.657 56.287 -0.179 0.000 0.943 188 K CB 0.758 33.048 32.500 -0.350 0.000 0.998 188 K HN 0.589 nan 8.250 nan 0.000 0.468 189 D N 1.939 122.117 120.400 -0.369 0.000 2.391 189 D HA 0.216 4.856 4.640 -0.001 0.000 0.245 189 D C -1.458 174.622 176.300 -0.367 0.000 1.069 189 D CA -0.436 53.419 54.000 -0.241 0.000 0.831 189 D CB 0.535 41.276 40.800 -0.098 0.000 1.204 189 D HN 0.224 nan 8.370 nan 0.000 0.503 190 Y N 1.396 121.726 120.300 0.050 0.000 2.377 190 Y HA 0.502 5.051 4.550 -0.001 0.000 0.339 190 Y C 1.272 177.199 175.900 0.044 0.000 1.011 190 Y CA -0.876 57.256 58.100 0.052 0.000 1.093 190 Y CB 2.232 40.736 38.460 0.072 0.000 1.201 190 Y HN 0.504 nan 8.280 nan 0.000 0.455 191 A N 1.492 124.423 122.820 0.186 0.000 2.014 191 A HA 0.055 4.374 4.320 -0.001 0.000 0.218 191 A C 0.895 178.549 177.584 0.117 0.000 1.163 191 A CA 1.607 53.713 52.037 0.116 0.000 0.652 191 A CB -0.513 18.538 19.000 0.084 0.000 0.808 191 A HN 0.713 nan 8.150 nan 0.000 0.449 192 T N -5.262 109.382 114.554 0.149 0.000 2.883 192 T HA 0.478 4.828 4.350 -0.001 0.000 0.296 192 T C 0.582 175.363 174.700 0.136 0.000 1.117 192 T CA -0.217 61.953 62.100 0.117 0.000 1.006 192 T CB 0.961 69.883 68.868 0.090 0.000 1.191 192 T HN 0.095 nan 8.240 nan 0.000 0.508 193 L N 1.839 123.135 121.223 0.122 0.000 2.012 193 L HA 0.125 4.465 4.340 -0.001 0.000 0.210 193 L C 2.787 179.818 176.870 0.268 0.000 1.073 193 L CA 2.727 57.674 54.840 0.178 0.000 0.748 193 L CB -1.415 40.710 42.059 0.110 0.000 0.891 193 L HN 0.964 nan 8.230 nan 0.000 0.431 194 A N -0.945 121.989 122.820 0.189 0.000 1.933 194 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 194 A C 2.140 179.738 177.584 0.023 0.000 1.175 194 A CA 1.806 53.919 52.037 0.126 0.000 0.628 194 A CB -0.667 18.371 19.000 0.064 0.000 0.814 194 A HN 0.632 nan 8.150 nan 0.000 0.444 195 E N 0.202 120.416 120.200 0.023 0.000 2.338 195 E HA -0.120 4.230 4.350 -0.001 0.000 0.197 195 E C 2.102 178.517 176.600 -0.309 0.000 1.007 195 E CA 1.077 57.466 56.400 -0.019 0.000 0.849 195 E CB -0.122 29.658 29.700 0.133 0.000 0.774 195 E HN 0.815 nan 8.360 nan 0.000 0.506 196 S N -0.313 115.103 115.700 -0.473 0.000 2.496 196 S HA -0.133 4.336 4.470 -0.001 0.000 0.224 196 S C 1.826 176.112 174.600 -0.524 0.000 0.996 196 S CA 0.062 57.667 58.200 -0.990 0.000 0.927 196 S CB -0.258 62.648 63.200 -0.490 0.000 0.774 196 S HN 0.380 nan 8.310 nan 0.000 0.524 197 Y N 2.943 122.906 120.300 -0.561 0.000 2.049 197 Y HA 0.039 4.589 4.550 -0.000 0.000 0.277 197 Y C 2.514 178.076 175.900 -0.565 0.000 1.143 197 Y CA 1.590 59.164 58.100 -0.876 0.000 1.115 197 Y CB -1.148 36.701 38.460 -1.020 0.000 0.975 197 Y HN 0.258 nan 8.280 nan 0.000 0.487 198 G N -0.206 108.341 108.800 -0.422 0.000 2.446 198 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.217 198 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.217 198 G C 1.320 176.018 174.900 -0.337 0.000 1.168 198 G CA 1.256 46.111 45.100 -0.408 0.000 0.771 198 G HN 0.440 nan 8.290 nan 0.000 0.551 199 D N 0.051 120.320 120.400 -0.218 0.000 2.144 199 D HA -0.053 4.587 4.640 -0.001 0.000 0.199 199 D C 2.729 178.967 176.300 -0.104 0.000 0.984 199 D CA 1.345 55.293 54.000 -0.087 0.000 0.834 199 D CB -0.521 40.324 40.800 0.074 0.000 0.955 199 D HN 0.231 nan 8.370 nan 0.000 0.465 200 T N 0.400 114.836 114.554 -0.198 0.000 2.777 200 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 200 T C 2.248 176.832 174.700 -0.194 0.000 1.040 200 T CA 0.574 62.604 62.100 -0.116 0.000 1.141 200 T CB -0.255 68.568 68.868 -0.076 0.000 0.868 200 T HN -0.028 nan 8.240 nan 0.000 0.444 201 V N 1.712 121.379 119.914 -0.412 0.000 2.392 201 V HA -0.177 3.943 4.120 -0.001 0.000 0.249 201 V C 2.773 178.731 176.094 -0.227 0.000 1.059 201 V CA 1.481 63.549 62.300 -0.387 0.000 1.051 201 V CB -0.570 30.903 31.823 -0.582 0.000 0.658 201 V HN 0.399 nan 8.190 nan 0.000 0.455 202 Q N -0.355 119.338 119.800 -0.178 0.000 2.084 202 Q HA -0.121 4.219 4.340 -0.001 0.000 0.202 202 Q C 2.360 178.335 176.000 -0.043 0.000 0.978 202 Q CA 1.556 57.302 55.803 -0.095 0.000 0.844 202 Q CB -0.688 28.010 28.738 -0.066 0.000 0.898 202 Q HN 0.587 nan 8.270 nan 0.000 0.426 203 V N 0.809 120.722 119.914 -0.002 0.000 2.358 203 V HA -0.253 3.866 4.120 -0.001 0.000 0.246 203 V C 2.366 178.493 176.094 0.055 0.000 1.047 203 V CA 1.589 63.943 62.300 0.090 0.000 1.035 203 V CB -0.632 31.311 31.823 0.199 0.000 0.658 203 V HN 0.294 nan 8.190 nan 0.000 0.452 204 M N -0.388 119.136 119.600 -0.127 0.000 2.106 204 M HA -0.239 4.241 4.480 -0.001 0.000 0.259 204 M C 2.381 178.527 176.300 -0.257 0.000 1.068 204 M CA 1.991 57.005 55.300 -0.476 0.000 1.100 204 M CB -0.510 31.814 32.600 -0.459 0.000 1.351 204 M HN 0.177 nan 8.290 nan 0.000 0.404 205 R N -0.353 120.063 120.500 -0.140 0.000 2.237 205 R HA -0.075 4.264 4.340 -0.001 0.000 0.219 205 R C 2.233 178.512 176.300 -0.034 0.000 1.080 205 R CA 1.641 57.689 56.100 -0.086 0.000 0.995 205 R CB -0.570 29.686 30.300 -0.073 0.000 0.875 205 R HN 0.550 nan 8.270 nan 0.000 0.462 206 T N -1.594 112.959 114.554 -0.001 0.000 3.035 206 T HA 0.009 4.359 4.350 -0.001 0.000 0.268 206 T C 1.211 175.951 174.700 0.067 0.000 1.109 206 T CA 0.588 62.712 62.100 0.039 0.000 1.119 206 T CB -0.114 68.793 68.868 0.066 0.000 0.900 206 T HN 0.320 nan 8.240 nan 0.000 0.503 207 L N -0.323 120.949 121.223 0.081 0.000 4.696 207 L HA -0.140 4.200 4.340 -0.001 0.000 0.425 207 L C -0.332 176.679 176.870 0.236 0.000 1.115 207 L CA 0.733 55.654 54.840 0.135 0.000 0.996 207 L CB -2.839 39.264 42.059 0.073 0.000 2.077 207 L HN 0.360 nan 8.230 nan 0.000 0.792 208 T N 0.863 115.571 114.554 0.257 0.000 2.801 208 T HA 0.487 4.836 4.350 -0.001 0.000 0.306 208 T C -2.210 172.574 174.700 0.140 0.000 1.020 208 T CA -1.128 61.075 62.100 0.171 0.000 0.948 208 T CB 1.541 70.469 68.868 0.100 0.000 0.962 208 T HN -0.109 nan 8.240 nan 0.000 0.465 209 P HA 0.136 nan 4.420 nan 0.000 0.271 209 P C 0.866 178.053 177.300 -0.189 0.000 1.218 209 P CA -0.312 62.517 63.100 -0.453 0.000 0.780 209 P CB 0.655 32.092 31.700 -0.439 0.000 0.901 210 S N 0.950 116.559 115.700 -0.152 0.000 2.436 210 S HA -0.025 4.445 4.470 -0.001 0.000 0.228 210 S C 0.485 174.885 174.600 -0.333 0.000 1.014 210 S CA 0.721 58.877 58.200 -0.074 0.000 0.950 210 S CB -0.576 62.708 63.200 0.140 0.000 0.784 210 S HN 0.529 nan 8.310 nan 0.000 0.504 211 H N -0.547 118.422 119.070 -0.168 0.000 3.046 211 H HA 0.530 5.086 4.556 -0.000 0.000 0.363 211 H C -1.490 173.745 175.328 -0.155 0.000 1.203 211 H CA -0.886 55.073 56.048 -0.149 0.000 1.169 211 H CB 1.643 31.307 29.762 -0.163 0.000 1.851 211 H HN 0.134 nan 8.280 nan 0.000 0.546 212 I N 2.888 123.455 120.570 -0.005 0.000 2.468 212 I HA 0.245 4.414 4.170 -0.001 0.000 0.284 212 I C -0.160 175.938 176.117 -0.032 0.000 1.038 212 I CA -0.972 60.315 61.300 -0.022 0.000 1.083 212 I CB 1.861 39.827 38.000 -0.057 0.000 1.223 212 I HN 0.224 nan 8.210 nan 0.000 0.443 213 V N 2.044 121.993 119.914 0.057 0.000 2.769 213 V HA 0.610 4.730 4.120 -0.001 0.000 0.312 213 V C -0.733 175.523 176.094 0.270 0.000 1.061 213 V CA -0.709 61.620 62.300 0.049 0.000 0.931 213 V CB 2.180 34.024 31.823 0.035 0.000 1.010 213 V HN 0.327 nan 8.190 nan 0.000 0.433 214 F N 2.853 122.821 119.950 0.030 0.000 2.410 214 F HA 0.523 5.049 4.527 -0.001 0.000 0.348 214 F C 1.119 176.960 175.800 0.068 0.000 1.106 214 F CA -0.669 57.358 58.000 0.044 0.000 1.163 214 F CB 0.213 39.211 39.000 -0.003 0.000 1.129 214 F HN 0.841 nan 8.300 nan 0.000 0.516 215 N N 1.695 120.591 118.700 0.327 0.000 2.735 215 N HA -0.186 4.553 4.740 -0.001 0.000 0.248 215 N C 0.953 176.488 175.510 0.041 0.000 1.083 215 N CA 1.340 54.491 53.050 0.167 0.000 0.703 215 N CB -1.234 37.319 38.487 0.110 0.000 1.005 215 N HN 1.066 nan 8.380 nan 0.000 0.550 216 G N -1.816 106.979 108.800 -0.009 0.000 2.213 216 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.236 216 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.236 216 G C 0.006 174.842 174.900 -0.107 0.000 0.991 216 G CA 0.554 45.557 45.100 -0.162 0.000 0.629 216 G HN 0.698 nan 8.290 nan 0.000 0.517 217 K N -0.128 120.244 120.400 -0.046 0.000 2.578 217 K HA 0.514 4.834 4.320 -0.001 0.000 0.269 217 K C 0.004 176.575 176.600 -0.049 0.000 0.941 217 K CA -0.680 55.568 56.287 -0.066 0.000 0.847 217 K CB 1.952 34.414 32.500 -0.064 0.000 1.397 217 K HN 0.231 nan 8.250 nan 0.000 0.422 218 V N 2.688 122.565 119.914 -0.061 0.000 2.644 218 V HA 0.107 4.227 4.120 -0.001 0.000 0.305 218 V C 1.419 177.468 176.094 -0.074 0.000 1.053 218 V CA 1.795 64.053 62.300 -0.070 0.000 1.186 218 V CB 0.445 32.246 31.823 -0.037 0.000 0.895 218 V HN 1.095 nan 8.190 nan 0.000 0.490 219 G N 3.770 112.503 108.800 -0.111 0.000 2.155 219 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.257 219 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.257 219 G C 1.018 175.876 174.900 -0.070 0.000 0.983 219 G CA 0.585 45.618 45.100 -0.111 0.000 0.676 219 G HN 1.450 nan 8.290 nan 0.000 0.528 220 A N -0.449 122.349 122.820 -0.036 0.000 1.927 220 A HA 0.139 4.459 4.320 -0.001 0.000 0.220 220 A C 1.868 179.454 177.584 0.004 0.000 1.185 220 A CA 1.714 53.751 52.037 -0.001 0.000 0.639 220 A CB -0.187 18.834 19.000 0.035 0.000 0.820 220 A HN 1.009 nan 8.150 nan 0.000 0.451 221 L N 0.923 122.151 121.223 0.009 0.000 3.073 221 L HA 0.223 4.562 4.340 -0.001 0.000 0.242 221 L C 0.268 177.106 176.870 -0.054 0.000 1.317 221 L CA -0.054 54.791 54.840 0.007 0.000 1.081 221 L CB -0.317 41.790 42.059 0.080 0.000 1.456 221 L HN 0.489 nan 8.230 nan 0.000 0.525 222 T N -4.311 110.198 114.554 -0.075 0.000 2.887 222 T HA 0.803 5.153 4.350 -0.001 0.000 0.292 222 T C 0.581 175.304 174.700 0.037 0.000 1.087 222 T CA 0.016 62.074 62.100 -0.071 0.000 1.009 222 T CB 2.589 71.311 68.868 -0.243 0.000 1.203 222 T HN 0.327 nan 8.240 nan 0.000 0.518 223 G N 1.243 110.114 108.800 0.117 0.000 2.583 223 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.292 223 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.292 223 G C 1.278 176.215 174.900 0.062 0.000 1.203 223 G CA 1.057 46.208 45.100 0.084 0.000 0.987 223 G HN 1.906 nan 8.290 nan 0.000 0.554 224 A N -0.328 122.518 122.820 0.043 0.000 2.076 224 A HA 0.018 4.337 4.320 -0.001 0.000 0.220 224 A C 1.852 179.457 177.584 0.035 0.000 1.160 224 A CA 2.289 54.348 52.037 0.037 0.000 0.653 224 A CB -0.335 18.683 19.000 0.030 0.000 0.801 224 A HN 0.642 nan 8.150 nan 0.000 0.455 225 N N -0.176 118.542 118.700 0.030 0.000 2.214 225 N HA 0.270 5.009 4.740 -0.001 0.000 0.214 225 N C 0.382 175.898 175.510 0.010 0.000 1.132 225 N CA 0.612 53.675 53.050 0.021 0.000 0.856 225 N CB 0.122 38.618 38.487 0.015 0.000 1.020 225 N HN 0.430 nan 8.380 nan 0.000 0.509 226 A N 1.067 123.905 122.820 0.030 0.000 2.555 226 A HA 0.177 4.496 4.320 -0.001 0.000 0.233 226 A C 0.722 178.283 177.584 -0.039 0.000 1.060 226 A CA -0.014 52.044 52.037 0.035 0.000 0.759 226 A CB 0.128 19.190 19.000 0.104 0.000 0.995 226 A HN 0.260 nan 8.150 nan 0.000 0.506 227 L N 1.163 122.307 121.223 -0.132 0.000 2.472 227 L HA 0.457 4.796 4.340 -0.001 0.000 0.260 227 L C 0.981 177.763 176.870 -0.147 0.000 1.209 227 L CA -0.001 54.625 54.840 -0.358 0.000 0.817 227 L CB 0.495 42.108 42.059 -0.743 0.000 1.106 227 L HN 0.910 nan 8.230 nan 0.000 0.479 228 T N -1.227 113.301 114.554 -0.043 0.000 2.909 228 T HA 0.865 5.214 4.350 -0.001 0.000 0.299 228 T C -0.663 174.100 174.700 0.105 0.000 1.073 228 T CA -0.559 61.566 62.100 0.042 0.000 0.999 228 T CB 2.314 71.229 68.868 0.078 0.000 1.098 228 T HN 0.898 nan 8.240 nan 0.000 0.477 229 A N 1.688 124.481 122.820 -0.046 0.000 2.557 229 A HA 0.914 5.233 4.320 -0.001 0.000 0.292 229 A C -1.512 176.017 177.584 -0.093 0.000 1.139 229 A CA -1.222 50.781 52.037 -0.057 0.000 0.665 229 A CB 1.441 20.345 19.000 -0.160 0.000 1.285 229 A HN 1.234 nan 8.150 nan 0.000 0.433 230 K N -0.038 120.348 120.400 -0.023 0.000 2.435 230 K HA 0.729 5.049 4.320 -0.001 0.000 0.251 230 K C -0.986 175.658 176.600 0.072 0.000 0.954 230 K CA -0.828 55.465 56.287 0.011 0.000 0.820 230 K CB 1.839 34.363 32.500 0.040 0.000 1.292 230 K HN 0.388 nan 8.250 nan 0.000 0.436 231 V N 1.927 121.896 119.914 0.092 0.000 2.644 231 V HA 0.083 4.202 4.120 -0.001 0.000 0.305 231 V C 1.458 177.608 176.094 0.093 0.000 1.053 231 V CA 2.040 64.417 62.300 0.128 0.000 1.186 231 V CB -0.040 31.848 31.823 0.107 0.000 0.895 231 V HN 1.164 nan 8.190 nan 0.000 0.490 232 G N 3.593 112.442 108.800 0.081 0.000 2.213 232 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.236 232 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.236 232 G C 0.153 175.090 174.900 0.062 0.000 0.991 232 G CA 0.261 45.391 45.100 0.051 0.000 0.629 232 G HN 0.747 nan 8.290 nan 0.000 0.517 233 E N 1.215 121.476 120.200 0.102 0.000 2.249 233 E HA 0.553 4.903 4.350 -0.001 0.000 0.280 233 E C -0.251 176.411 176.600 0.102 0.000 1.016 233 E CA -0.175 56.295 56.400 0.117 0.000 0.830 233 E CB 0.615 30.404 29.700 0.148 0.000 1.081 233 E HN 0.105 nan 8.360 nan 0.000 0.395 234 T N 3.577 118.160 114.554 0.050 0.000 2.743 234 T HA 0.304 4.654 4.350 -0.001 0.000 0.293 234 T C -0.441 174.313 174.700 0.090 0.000 0.945 234 T CA -0.689 61.404 62.100 -0.011 0.000 1.030 234 T CB 0.670 69.449 68.868 -0.148 0.000 0.912 234 T HN 0.357 nan 8.240 nan 0.000 0.483 235 V N 2.828 122.813 119.914 0.119 0.000 2.483 235 V HA 0.778 4.897 4.120 -0.001 0.000 0.295 235 V C -0.433 175.721 176.094 0.099 0.000 1.035 235 V CA -1.250 61.150 62.300 0.167 0.000 0.896 235 V CB 1.346 33.365 31.823 0.327 0.000 0.986 235 V HN 0.697 nan 8.190 nan 0.000 0.447 236 L N 5.759 126.978 121.223 -0.007 0.000 2.275 236 L HA 0.628 4.968 4.340 -0.001 0.000 0.288 236 L C -0.703 176.134 176.870 -0.055 0.000 1.046 236 L CA -0.114 54.643 54.840 -0.137 0.000 0.805 236 L CB 0.972 42.646 42.059 -0.642 0.000 1.193 236 L HN 0.752 nan 8.230 nan 0.000 0.426 237 L N 7.093 128.328 121.223 0.020 0.000 2.295 237 L HA 0.473 4.812 4.340 -0.001 0.000 0.281 237 L C -0.466 176.466 176.870 0.104 0.000 1.018 237 L CA -0.373 54.489 54.840 0.037 0.000 0.841 237 L CB 1.107 43.141 42.059 -0.043 0.000 1.218 237 L HN 0.591 nan 8.230 nan 0.000 0.424 238 I N 2.402 123.004 120.570 0.053 0.000 2.395 238 I HA 0.198 4.368 4.170 -0.001 0.000 0.289 238 I C -0.241 175.929 176.117 0.088 0.000 1.023 238 I CA -0.178 61.161 61.300 0.064 0.000 1.350 238 I CB 0.817 38.811 38.000 -0.011 0.000 1.409 238 I HN 0.534 nan 8.210 nan 0.000 0.507 239 H N 4.449 123.550 119.070 0.051 0.000 2.823 239 H HA 0.420 4.975 4.556 -0.001 0.000 0.332 239 H C -0.749 174.543 175.328 -0.061 0.000 0.980 239 H CA -0.472 55.583 56.048 0.012 0.000 1.286 239 H CB 1.149 30.979 29.762 0.114 0.000 1.541 239 H HN 0.643 nan 8.280 nan 0.000 0.521 240 S N 4.513 120.148 115.700 -0.108 0.000 2.501 240 S HA 0.424 4.893 4.470 -0.001 0.000 0.301 240 S C -0.622 173.872 174.600 -0.177 0.000 1.096 240 S CA -0.986 57.139 58.200 -0.126 0.000 1.063 240 S CB 2.215 65.293 63.200 -0.202 0.000 1.042 240 S HN 0.623 nan 8.310 nan 0.000 0.494 241 Q N 1.154 120.867 119.800 -0.146 0.000 2.444 241 Q HA 0.480 4.820 4.340 -0.001 0.000 0.251 241 Q C 0.044 175.941 176.000 -0.172 0.000 0.939 241 Q CA -0.424 55.263 55.803 -0.193 0.000 0.740 241 Q CB 1.539 30.210 28.738 -0.111 0.000 1.308 241 Q HN 0.958 nan 8.270 nan 0.000 0.461 242 A N 3.110 125.797 122.820 -0.222 0.000 2.206 242 A HA -0.021 4.298 4.320 -0.001 0.000 0.211 242 A C 1.189 178.695 177.584 -0.129 0.000 1.158 242 A CA 1.381 53.316 52.037 -0.169 0.000 0.761 242 A CB 0.153 19.030 19.000 -0.205 0.000 0.801 242 A HN 0.613 nan 8.150 nan 0.000 0.473 243 N N -1.699 116.946 118.700 -0.092 0.000 2.218 243 N HA 0.139 4.878 4.740 -0.001 0.000 0.224 243 N C 0.137 175.644 175.510 -0.005 0.000 1.248 243 N CA 0.042 53.071 53.050 -0.036 0.000 0.875 243 N CB 0.565 39.061 38.487 0.014 0.000 1.165 243 N HN 0.339 nan 8.380 nan 0.000 0.485 244 R N 0.208 120.694 120.500 -0.023 0.000 2.668 244 R HA 0.254 4.593 4.340 -0.001 0.000 0.272 244 R C -1.554 174.705 176.300 -0.068 0.000 1.019 244 R CA -0.609 55.487 56.100 -0.006 0.000 0.894 244 R CB 0.954 31.281 30.300 0.044 0.000 1.228 244 R HN 0.000 nan 8.270 nan 0.000 0.460 245 D N 1.255 121.607 120.400 -0.081 0.000 2.399 245 D HA 0.145 4.784 4.640 -0.001 0.000 0.241 245 D C -0.126 176.056 176.300 -0.198 0.000 1.133 245 D CA 0.687 54.542 54.000 -0.241 0.000 0.890 245 D CB 1.603 42.325 40.800 -0.130 0.000 1.201 245 D HN 0.438 nan 8.370 nan 0.000 0.432 246 T N -0.461 113.884 114.554 -0.349 0.000 2.841 246 T HA 0.580 4.930 4.350 -0.001 0.000 0.296 246 T C -1.455 173.083 174.700 -0.271 0.000 1.166 246 T CA -0.978 60.987 62.100 -0.224 0.000 1.007 246 T CB 1.118 69.892 68.868 -0.155 0.000 1.253 246 T HN 0.518 nan 8.240 nan 0.000 0.511 247 R N 1.716 122.102 120.500 -0.190 0.000 2.629 247 R HA 0.402 4.742 4.340 -0.001 0.000 0.275 247 R C -3.206 172.862 176.300 -0.386 0.000 1.719 247 R CA -1.757 54.253 56.100 -0.151 0.000 1.472 247 R CB 0.731 31.072 30.300 0.068 0.000 1.237 247 R HN 0.316 nan 8.270 nan 0.000 0.589 248 P HA 0.055 nan 4.420 nan 0.000 0.269 248 P C -1.032 175.561 177.300 -1.178 0.000 1.215 248 P CA 0.133 62.599 63.100 -1.058 0.000 0.780 248 P CB 0.457 31.407 31.700 -1.249 0.000 0.898 249 H N 0.855 119.380 119.070 -0.908 0.000 3.086 249 H HA 0.544 5.099 4.556 -0.001 0.000 0.353 249 H C -2.032 173.215 175.328 -0.136 0.000 1.134 249 H CA -0.807 54.934 56.048 -0.510 0.000 1.248 249 H CB 0.688 30.347 29.762 -0.172 0.000 1.878 249 H HN 0.186 nan 8.280 nan 0.000 0.527 250 L N 6.212 127.156 121.223 -0.466 0.000 2.276 250 L HA 0.454 4.794 4.340 -0.001 0.000 0.286 250 L C -0.923 175.690 176.870 -0.429 0.000 1.024 250 L CA -0.353 54.393 54.840 -0.157 0.000 0.826 250 L CB 0.422 42.473 42.059 -0.014 0.000 1.211 250 L HN 0.641 nan 8.230 nan 0.000 0.422 251 I N 6.196 126.734 120.570 -0.054 0.000 2.517 251 I HA 0.223 4.392 4.170 -0.001 0.000 0.285 251 I C 1.444 177.601 176.117 0.067 0.000 1.106 251 I CA 0.708 62.054 61.300 0.077 0.000 1.402 251 I CB 0.213 38.342 38.000 0.213 0.000 1.399 251 I HN 0.925 nan 8.210 nan 0.000 0.535 252 G N 4.216 113.002 108.800 -0.025 0.000 2.179 252 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.260 252 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.260 252 G C 0.324 175.265 174.900 0.069 0.000 0.977 252 G CA 0.013 45.111 45.100 -0.003 0.000 0.641 252 G HN 1.021 nan 8.290 nan 0.000 0.533 253 G N -1.375 107.296 108.800 -0.215 0.000 3.243 253 G HA2 0.873 4.832 3.960 -0.001 0.000 0.248 253 G HA3 0.873 4.832 3.960 -0.001 0.000 0.248 253 G C -0.989 173.224 174.900 -1.146 0.000 1.267 253 G CA -0.915 43.829 45.100 -0.593 0.000 0.906 253 G HN 0.521 nan 8.290 nan 0.000 0.592 254 F N -1.701 117.767 119.950 -0.804 0.000 2.711 254 F HA 0.582 5.109 4.527 -0.001 0.000 0.313 254 F C 0.493 176.133 175.800 -0.267 0.000 1.141 254 F CA -0.699 57.119 58.000 -0.302 0.000 0.941 254 F CB 1.984 40.903 39.000 -0.135 0.000 1.349 254 F HN 0.648 nan 8.300 nan 0.000 0.464 255 G N 0.957 109.797 108.800 0.066 0.000 2.457 255 G HA2 0.256 4.215 3.960 -0.001 0.000 0.316 255 G HA3 0.256 4.215 3.960 -0.001 0.000 0.316 255 G C -0.028 174.740 174.900 -0.222 0.000 1.030 255 G CA -0.292 44.577 45.100 -0.385 0.000 1.073 255 G HN 0.584 nan 8.290 nan 0.000 0.430 256 D N 2.015 122.343 120.400 -0.119 0.000 2.117 256 D HA -0.042 4.598 4.640 -0.001 0.000 0.197 256 D C 0.009 175.838 176.300 -0.786 0.000 0.987 256 D CA 1.175 54.952 54.000 -0.371 0.000 0.829 256 D CB 0.228 40.865 40.800 -0.272 0.000 0.961 256 D HN 0.580 nan 8.370 nan 0.000 0.460 257 W N -0.357 120.810 121.300 -0.223 0.000 2.900 257 W HA 0.510 5.170 4.660 -0.001 0.000 0.336 257 W C -1.163 175.074 176.519 -0.470 0.000 1.064 257 W CA -0.757 56.362 57.345 -0.375 0.000 1.237 257 W CB 1.661 30.905 29.460 -0.360 0.000 1.391 257 W HN -0.469 nan 8.180 nan 0.000 0.468 258 V N 2.599 122.288 119.914 -0.374 0.000 2.686 258 V HA 0.396 4.515 4.120 -0.001 0.000 0.306 258 V C -0.964 174.929 176.094 -0.335 0.000 1.065 258 V CA -0.997 61.080 62.300 -0.372 0.000 0.894 258 V CB 2.055 33.540 31.823 -0.563 0.000 1.004 258 V HN 0.567 nan 8.190 nan 0.000 0.424 259 W N 4.102 125.393 121.300 -0.014 0.000 2.296 259 W HA 0.306 4.966 4.660 0.000 0.000 0.333 259 W C 1.212 177.724 176.519 -0.011 0.000 0.931 259 W CA -0.359 56.998 57.345 0.020 0.000 1.538 259 W CB 1.082 30.581 29.460 0.066 0.000 1.417 259 W HN 0.981 nan 8.180 nan 0.000 0.380 260 E N -0.247 120.052 120.200 0.166 0.000 2.204 260 E HA -0.171 4.178 4.350 -0.001 0.000 0.194 260 E C 1.588 178.279 176.600 0.153 0.000 0.989 260 E CA 1.796 58.316 56.400 0.200 0.000 0.824 260 E CB -0.156 29.704 29.700 0.266 0.000 0.756 260 E HN 0.178 nan 8.360 nan 0.000 0.477 261 T N -3.121 111.505 114.554 0.120 0.000 3.100 261 T HA 0.303 4.652 4.350 -0.001 0.000 0.253 261 T C 1.517 176.185 174.700 -0.052 0.000 1.118 261 T CA 0.212 62.342 62.100 0.050 0.000 1.058 261 T CB 0.343 69.243 68.868 0.054 0.000 0.953 261 T HN 0.462 nan 8.240 nan 0.000 0.515 262 G N 1.603 110.378 108.800 -0.041 0.000 2.137 262 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.237 262 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.237 262 G C -0.234 174.294 174.900 -0.621 0.000 1.002 262 G CA -0.258 44.679 45.100 -0.271 0.000 0.702 262 G HN 0.533 nan 8.290 nan 0.000 0.515 263 K N 0.063 120.230 120.400 -0.388 0.000 2.507 263 K HA 0.508 4.827 4.320 -0.001 0.000 0.253 263 K C 0.337 176.810 176.600 -0.212 0.000 0.969 263 K CA -1.124 54.911 56.287 -0.420 0.000 0.908 263 K CB 0.718 33.096 32.500 -0.204 0.000 1.127 263 K HN -0.003 nan 8.250 nan 0.000 0.437 264 F N 0.792 120.564 119.950 -0.297 0.000 2.604 264 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 264 F C 1.943 177.721 175.800 -0.036 0.000 1.131 264 F CA 0.316 58.051 58.000 -0.441 0.000 1.457 264 F CB -0.540 38.142 39.000 -0.531 0.000 1.095 264 F HN 0.602 nan 8.300 nan 0.000 0.574 265 A N -0.730 122.194 122.820 0.174 0.000 2.206 265 A HA -0.022 4.298 4.320 -0.001 0.000 0.211 265 A C 1.042 178.741 177.584 0.192 0.000 1.158 265 A CA 0.270 52.405 52.037 0.164 0.000 0.761 265 A CB -0.639 18.428 19.000 0.113 0.000 0.801 265 A HN 0.156 nan 8.150 nan 0.000 0.473 266 N N 1.227 120.082 118.700 0.257 0.000 2.509 266 N HA 0.311 5.050 4.740 -0.001 0.000 0.287 266 N C -2.976 172.729 175.510 0.326 0.000 1.121 266 N CA -1.459 51.740 53.050 0.248 0.000 0.977 266 N CB 0.698 39.321 38.487 0.227 0.000 1.167 266 N HN 0.102 nan 8.380 nan 0.000 0.476 267 P HA 0.128 nan 4.420 nan 0.000 0.268 267 P C -2.483 174.767 177.300 -0.084 0.000 1.204 267 P CA -0.747 62.402 63.100 0.082 0.000 0.768 267 P CB -0.104 31.622 31.700 0.044 0.000 0.842 268 P HA 0.164 nan 4.420 nan 0.000 0.276 268 P C -0.303 176.853 177.300 -0.240 0.000 1.244 268 P CA -0.167 62.497 63.100 -0.728 0.000 0.801 268 P CB 0.940 31.811 31.700 -1.381 0.000 1.006 269 Q N 0.797 120.463 119.800 -0.223 0.000 2.260 269 Q HA 0.306 4.646 4.340 -0.001 0.000 0.242 269 Q C 0.466 176.358 176.000 -0.179 0.000 0.932 269 Q CA -0.439 55.288 55.803 -0.127 0.000 0.891 269 Q CB 1.223 29.902 28.738 -0.098 0.000 1.222 269 Q HN 0.485 nan 8.270 nan 0.000 0.453 270 R N 0.230 120.585 120.500 -0.241 0.000 2.832 270 R HA 0.389 4.728 4.340 -0.001 0.000 0.271 270 R C -0.810 175.283 176.300 -0.345 0.000 0.996 270 R CA -0.655 55.144 56.100 -0.502 0.000 0.977 270 R CB 1.062 30.871 30.300 -0.818 0.000 1.168 270 R HN 0.520 nan 8.270 nan 0.000 0.482 271 D N 0.396 120.565 120.400 -0.385 0.000 2.981 271 D HA -0.138 4.501 4.640 -0.001 0.000 0.223 271 D C -0.340 175.960 176.300 -0.000 0.000 1.151 271 D CA 0.827 54.676 54.000 -0.252 0.000 0.827 271 D CB -1.073 39.561 40.800 -0.277 0.000 1.101 271 D HN 0.477 nan 8.370 nan 0.000 0.426 272 L N 1.003 122.241 121.223 0.024 0.000 2.456 272 L HA 0.054 4.393 4.340 -0.001 0.000 0.272 272 L C 2.243 179.326 176.870 0.355 0.000 1.189 272 L CA 0.251 55.198 54.840 0.178 0.000 0.846 272 L CB 0.504 42.674 42.059 0.185 0.000 1.111 272 L HN 0.129 nan 8.230 nan 0.000 0.475 273 E N 0.758 121.147 120.200 0.315 0.000 2.086 273 E HA 0.011 4.361 4.350 -0.001 0.000 0.190 273 E C -0.193 176.624 176.600 0.362 0.000 0.975 273 E CA 0.531 57.095 56.400 0.273 0.000 0.813 273 E CB 0.305 30.110 29.700 0.176 0.000 0.768 273 E HN 0.607 nan 8.360 nan 0.000 0.457 274 T N 0.718 115.467 114.554 0.325 0.000 2.952 274 T HA 0.429 4.779 4.350 -0.001 0.000 0.305 274 T C -1.507 173.390 174.700 0.327 0.000 1.064 274 T CA -0.867 61.328 62.100 0.159 0.000 1.008 274 T CB 1.075 69.930 68.868 -0.021 0.000 1.078 274 T HN 0.401 nan 8.240 nan 0.000 0.459 275 W N 1.718 123.073 121.300 0.093 0.000 3.164 275 W HA 0.892 5.551 4.660 -0.001 0.000 0.325 275 W C -1.613 175.007 176.519 0.168 0.000 1.228 275 W CA -1.429 55.981 57.345 0.108 0.000 1.024 275 W CB 0.723 30.236 29.460 0.089 0.000 1.534 275 W HN 0.495 nan 8.180 nan 0.000 0.614 276 F N 2.511 122.588 119.950 0.212 0.000 2.562 276 F HA 0.515 5.042 4.527 -0.000 0.000 0.319 276 F C -1.124 174.727 175.800 0.086 0.000 1.154 276 F CA -1.829 56.209 58.000 0.063 0.000 0.931 276 F CB 0.983 40.016 39.000 0.055 0.000 1.198 276 F HN 0.133 nan 8.300 nan 0.000 0.444 277 I N 6.197 126.501 120.570 -0.443 0.000 2.328 277 I HA 0.356 4.525 4.170 -0.001 0.000 0.287 277 I C 0.174 175.918 176.117 -0.622 0.000 1.012 277 I CA -0.611 60.482 61.300 -0.345 0.000 1.195 277 I CB 1.151 39.029 38.000 -0.203 0.000 1.350 277 I HN 0.540 nan 8.210 nan 0.000 0.464 278 R N 3.334 123.590 120.500 -0.406 0.000 2.537 278 R HA 0.306 4.645 4.340 -0.001 0.000 0.280 278 R C 0.856 177.050 176.300 -0.178 0.000 1.058 278 R CA -0.143 55.782 56.100 -0.290 0.000 1.057 278 R CB 0.364 30.645 30.300 -0.033 0.000 0.973 278 R HN 0.815 nan 8.270 nan 0.000 0.438 279 G N 0.544 109.262 108.800 -0.136 0.000 2.305 279 G HA2 0.312 4.272 3.960 -0.001 0.000 0.243 279 G HA3 0.312 4.272 3.960 -0.001 0.000 0.243 279 G C 0.841 175.732 174.900 -0.015 0.000 1.288 279 G CA 0.231 45.288 45.100 -0.071 0.000 0.901 279 G HN 0.811 nan 8.290 nan 0.000 0.516 280 G N 0.156 108.958 108.800 0.002 0.000 2.131 280 G HA2 0.108 4.068 3.960 -0.001 0.000 0.223 280 G HA3 0.108 4.068 3.960 -0.001 0.000 0.223 280 G C 0.366 175.372 174.900 0.177 0.000 0.990 280 G CA 0.743 45.913 45.100 0.117 0.000 0.671 280 G HN 2.202 nan 8.290 nan 0.000 0.521 281 S N -1.570 114.158 115.700 0.047 0.000 2.625 281 S HA 0.961 5.430 4.470 -0.001 0.000 0.271 281 S C -0.446 174.133 174.600 -0.035 0.000 1.161 281 S CA 0.263 58.484 58.200 0.036 0.000 0.820 281 S CB 2.034 65.239 63.200 0.007 0.000 1.137 281 S HN 1.993 nan 8.310 nan 0.000 0.470 282 A N 0.148 122.933 122.820 -0.059 0.000 2.365 282 A HA 0.959 5.278 4.320 -0.001 0.000 0.318 282 A C 0.214 177.760 177.584 -0.064 0.000 1.091 282 A CA -0.393 51.609 52.037 -0.059 0.000 0.763 282 A CB 1.175 20.123 19.000 -0.086 0.000 1.248 282 A HN 1.627 nan 8.150 nan 0.000 0.442 283 G N -0.640 108.180 108.800 0.034 0.000 2.685 283 G HA2 0.827 4.787 3.960 -0.001 0.000 0.298 283 G HA3 0.827 4.787 3.960 -0.001 0.000 0.298 283 G C -0.717 174.270 174.900 0.145 0.000 1.277 283 G CA -0.171 44.982 45.100 0.088 0.000 0.986 283 G HN 1.799 nan 8.290 nan 0.000 0.487 284 A N -1.066 121.873 122.820 0.200 0.000 2.427 284 A HA 0.886 5.205 4.320 -0.001 0.000 0.298 284 A C -0.449 177.292 177.584 0.262 0.000 1.036 284 A CA 0.020 52.203 52.037 0.244 0.000 0.701 284 A CB 1.506 20.683 19.000 0.294 0.000 1.250 284 A HN 2.082 nan 8.150 nan 0.000 0.412 285 A N 2.171 125.076 122.820 0.141 0.000 2.386 285 A HA 0.795 5.114 4.320 -0.001 0.000 0.311 285 A C -0.990 176.633 177.584 0.064 0.000 1.068 285 A CA -0.432 51.564 52.037 -0.068 0.000 0.743 285 A CB 0.937 19.668 19.000 -0.448 0.000 1.258 285 A HN 0.857 nan 8.150 nan 0.000 0.429 286 L N 1.757 123.038 121.223 0.097 0.000 2.325 286 L HA 0.601 4.940 4.340 -0.001 0.000 0.278 286 L C -1.014 175.921 176.870 0.108 0.000 1.023 286 L CA -0.705 54.219 54.840 0.140 0.000 0.811 286 L CB 1.607 43.819 42.059 0.255 0.000 1.249 286 L HN 0.777 nan 8.230 nan 0.000 0.431 287 Y N 0.958 121.196 120.300 -0.103 0.000 2.433 287 Y HA 0.377 4.927 4.550 -0.001 0.000 0.337 287 Y C -0.708 175.017 175.900 -0.291 0.000 1.026 287 Y CA -0.897 57.061 58.100 -0.237 0.000 1.037 287 Y CB 2.106 40.338 38.460 -0.379 0.000 1.245 287 Y HN 0.469 nan 8.280 nan 0.000 0.443 288 T N 7.388 121.403 114.554 -0.898 0.000 2.753 288 T HA 0.356 4.705 4.350 -0.001 0.000 0.297 288 T C -0.581 173.481 174.700 -1.062 0.000 0.981 288 T CA -0.234 61.458 62.100 -0.680 0.000 0.956 288 T CB -0.410 68.258 68.868 -0.334 0.000 0.936 288 T HN 0.346 nan 8.240 nan 0.000 0.463 289 F N 3.098 122.738 119.950 -0.517 0.000 2.578 289 F HA 0.192 4.718 4.527 -0.001 0.000 0.376 289 F C 1.731 177.439 175.800 -0.153 0.000 1.085 289 F CA 0.055 57.876 58.000 -0.299 0.000 1.260 289 F CB 0.744 39.682 39.000 -0.104 0.000 1.095 289 F HN 0.370 nan 8.300 nan 0.000 0.573 290 K N 1.452 121.929 120.400 0.128 0.000 2.450 290 K HA 0.172 4.491 4.320 -0.001 0.000 0.206 290 K C -0.073 176.584 176.600 0.096 0.000 1.148 290 K CA 0.256 56.588 56.287 0.074 0.000 1.014 290 K CB 0.764 33.275 32.500 0.018 0.000 0.966 290 K HN 0.541 nan 8.250 nan 0.000 0.566 291 Q N 1.176 121.125 119.800 0.248 0.000 2.375 291 Q HA 0.402 4.742 4.340 -0.001 0.000 0.271 291 Q C -2.591 173.653 176.000 0.406 0.000 1.074 291 Q CA -1.994 53.924 55.803 0.191 0.000 0.808 291 Q CB 2.763 31.534 28.738 0.054 0.000 1.327 291 Q HN -0.043 nan 8.270 nan 0.000 0.441 292 P HA 0.542 nan 4.420 nan 0.000 0.276 292 P C -0.097 177.420 177.300 0.362 0.000 1.261 292 P CA 0.174 63.474 63.100 0.333 0.000 0.800 292 P CB 1.113 32.969 31.700 0.259 0.000 1.066 293 G N -1.490 107.462 108.800 0.252 0.000 2.353 293 G HA2 0.086 4.046 3.960 -0.001 0.000 0.424 293 G HA3 0.086 4.046 3.960 -0.001 0.000 0.424 293 G C -1.615 173.369 174.900 0.141 0.000 1.320 293 G CA -0.698 44.483 45.100 0.134 0.000 0.995 293 G HN 0.379 nan 8.290 nan 0.000 0.580 294 V N 1.241 121.173 119.914 0.030 0.000 2.348 294 V HA 0.512 4.632 4.120 -0.001 0.000 0.270 294 V C -0.264 175.840 176.094 0.017 0.000 1.037 294 V CA -0.541 61.788 62.300 0.048 0.000 0.872 294 V CB 0.268 32.054 31.823 -0.061 0.000 1.002 294 V HN 0.553 nan 8.190 nan 0.000 0.464 295 Y N 2.503 122.846 120.300 0.071 0.000 2.335 295 Y HA 0.655 5.204 4.550 -0.001 0.000 0.323 295 Y C 0.648 176.644 175.900 0.159 0.000 1.224 295 Y CA -0.478 57.708 58.100 0.144 0.000 1.241 295 Y CB 1.248 39.856 38.460 0.247 0.000 1.235 295 Y HN 0.677 nan 8.280 nan 0.000 0.492 296 A N 2.247 125.266 122.820 0.331 0.000 2.305 296 A HA 0.529 4.849 4.320 -0.001 0.000 0.322 296 A C -1.956 175.856 177.584 0.379 0.000 1.187 296 A CA -0.522 51.728 52.037 0.355 0.000 0.825 296 A CB 0.191 19.347 19.000 0.259 0.000 1.164 296 A HN 0.665 nan 8.150 nan 0.000 0.498 297 Y N 3.879 124.324 120.300 0.241 0.000 2.328 297 Y HA 0.590 5.139 4.550 -0.001 0.000 0.333 297 Y C -1.039 175.033 175.900 0.287 0.000 0.958 297 Y CA -1.345 56.889 58.100 0.223 0.000 1.167 297 Y CB 1.194 39.792 38.460 0.229 0.000 1.151 297 Y HN 0.792 nan 8.280 nan 0.000 0.470 298 L N 3.020 124.108 121.223 -0.224 0.000 2.568 298 L HA 0.559 4.898 4.340 -0.001 0.000 0.257 298 L C -1.294 175.442 176.870 -0.223 0.000 1.024 298 L CA -1.313 53.419 54.840 -0.180 0.000 0.854 298 L CB 1.178 43.080 42.059 -0.262 0.000 1.460 298 L HN 0.560 nan 8.230 nan 0.000 0.409 299 N N 0.542 119.147 118.700 -0.158 0.000 2.420 299 N HA 0.054 4.793 4.740 -0.001 0.000 0.262 299 N C 0.075 175.501 175.510 -0.141 0.000 1.144 299 N CA 0.250 53.213 53.050 -0.145 0.000 0.952 299 N CB 0.180 38.615 38.487 -0.087 0.000 1.081 299 N HN 0.802 nan 8.380 nan 0.000 0.480 300 H N 3.179 122.141 119.070 -0.179 0.000 2.645 300 H HA 0.062 4.617 4.556 -0.001 0.000 0.300 300 H C -0.339 174.927 175.328 -0.104 0.000 1.065 300 H CA -0.046 55.903 56.048 -0.166 0.000 1.173 300 H CB -0.162 29.437 29.762 -0.272 0.000 1.383 300 H HN 0.522 nan 8.280 nan 0.000 0.566 301 N N 1.508 120.216 118.700 0.013 0.000 2.402 301 N HA -0.020 4.719 4.740 -0.001 0.000 0.252 301 N C 1.071 176.555 175.510 -0.044 0.000 1.118 301 N CA -0.143 52.911 53.050 0.007 0.000 0.945 301 N CB 0.420 38.912 38.487 0.007 0.000 1.147 301 N HN 0.364 nan 8.380 nan 0.000 0.495 302 L N 3.794 124.992 121.223 -0.041 0.000 2.362 302 L HA -0.070 4.270 4.340 -0.001 0.000 0.219 302 L C 1.855 178.775 176.870 0.083 0.000 1.134 302 L CA 0.662 55.506 54.840 0.006 0.000 0.807 302 L CB -0.079 41.975 42.059 -0.007 0.000 0.927 302 L HN 0.584 nan 8.230 nan 0.000 0.447 303 I N -0.382 120.200 120.570 0.020 0.000 2.233 303 I HA -0.219 3.951 4.170 -0.001 0.000 0.243 303 I C 2.363 178.469 176.117 -0.019 0.000 1.093 303 I CA 1.158 62.465 61.300 0.013 0.000 1.380 303 I CB -0.294 37.703 38.000 -0.005 0.000 1.067 303 I HN 0.219 nan 8.210 nan 0.000 0.413 304 E N 1.226 121.398 120.200 -0.046 0.000 2.118 304 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 304 E C 2.276 178.782 176.600 -0.157 0.000 0.992 304 E CA 1.413 57.761 56.400 -0.086 0.000 0.804 304 E CB -0.186 29.471 29.700 -0.071 0.000 0.741 304 E HN 0.548 nan 8.360 nan 0.000 0.458 305 A N 0.719 123.420 122.820 -0.198 0.000 1.832 305 A HA -0.087 4.233 4.320 -0.001 0.000 0.214 305 A C 1.850 179.197 177.584 -0.396 0.000 1.204 305 A CA 1.005 52.806 52.037 -0.395 0.000 0.606 305 A CB -0.652 18.035 19.000 -0.521 0.000 0.849 305 A HN 0.145 nan 8.150 nan 0.000 0.445 306 F N -0.104 119.755 119.950 -0.151 0.000 2.270 306 F HA 0.038 4.565 4.527 -0.000 0.000 0.295 306 F C 2.566 178.307 175.800 -0.098 0.000 1.087 306 F CA 1.185 59.115 58.000 -0.116 0.000 1.365 306 F CB 0.042 38.983 39.000 -0.099 0.000 1.056 306 F HN 0.155 nan 8.300 nan 0.000 0.506 307 E N 0.062 120.309 120.200 0.078 0.000 2.086 307 E HA 0.033 4.382 4.350 -0.001 0.000 0.190 307 E C 2.263 178.835 176.600 -0.046 0.000 0.975 307 E CA 0.921 57.328 56.400 0.011 0.000 0.813 307 E CB -0.230 29.469 29.700 -0.003 0.000 0.768 307 E HN 0.364 nan 8.360 nan 0.000 0.457 308 L N -1.177 119.998 121.223 -0.079 0.000 2.513 308 L HA 0.241 4.580 4.340 -0.001 0.000 0.222 308 L C 1.370 178.178 176.870 -0.104 0.000 1.096 308 L CA 0.651 55.428 54.840 -0.106 0.000 0.857 308 L CB 0.391 42.387 42.059 -0.106 0.000 1.026 308 L HN 0.272 nan 8.230 nan 0.000 0.469 309 G N -0.132 108.569 108.800 -0.164 0.000 2.227 309 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.168 309 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.168 309 G C 0.397 175.047 174.900 -0.417 0.000 1.006 309 G CA -0.149 44.822 45.100 -0.216 0.000 0.684 309 G HN 0.272 nan 8.290 nan 0.000 0.489 310 A N 0.267 122.779 122.820 -0.513 0.000 3.091 310 A HA 0.891 5.211 4.320 -0.001 0.000 0.264 310 A C 0.645 177.470 177.584 -1.266 0.000 1.673 310 A CA 1.132 52.622 52.037 -0.912 0.000 1.362 310 A CB -0.673 18.064 19.000 -0.438 0.000 1.137 310 A HN 2.070 nan 8.150 nan 0.000 0.617 311 A N 0.033 122.067 122.820 -1.310 0.000 2.566 311 A HA 0.822 5.141 4.320 -0.001 0.000 0.297 311 A C -0.070 177.248 177.584 -0.444 0.000 1.059 311 A CA 0.070 51.630 52.037 -0.793 0.000 0.691 311 A CB 0.945 19.556 19.000 -0.648 0.000 1.282 311 A HN 1.476 nan 8.150 nan 0.000 0.401 312 G N -0.285 108.523 108.800 0.013 0.000 2.949 312 G HA2 0.707 4.667 3.960 -0.001 0.000 0.285 312 G HA3 0.707 4.667 3.960 -0.001 0.000 0.285 312 G C -1.266 173.721 174.900 0.145 0.000 1.395 312 G CA -0.558 44.568 45.100 0.042 0.000 0.901 312 G HN 0.855 nan 8.290 nan 0.000 0.519 313 H N -1.315 117.840 119.070 0.140 0.000 2.690 313 H HA 0.567 5.123 4.556 -0.001 0.000 0.368 313 H C -0.752 174.633 175.328 0.095 0.000 1.150 313 H CA -0.730 55.395 56.048 0.128 0.000 1.174 313 H CB 2.727 32.540 29.762 0.084 0.000 1.684 313 H HN 0.195 nan 8.280 nan 0.000 0.538 314 I N 2.401 123.129 120.570 0.264 0.000 2.439 314 I HA 0.209 4.379 4.170 -0.001 0.000 0.285 314 I C -0.562 175.617 176.117 0.102 0.000 1.021 314 I CA -0.638 60.725 61.300 0.104 0.000 1.091 314 I CB 1.837 39.873 38.000 0.060 0.000 1.242 314 I HN 0.342 nan 8.210 nan 0.000 0.439 315 K N 6.299 126.721 120.400 0.037 0.000 2.234 315 K HA 0.603 4.922 4.320 -0.001 0.000 0.277 315 K C -1.337 175.245 176.600 -0.030 0.000 1.038 315 K CA -0.405 55.906 56.287 0.041 0.000 0.888 315 K CB 1.280 33.806 32.500 0.044 0.000 1.091 315 K HN 0.436 nan 8.250 nan 0.000 0.467 316 V N 4.746 124.654 119.914 -0.009 0.000 2.409 316 V HA 0.260 4.380 4.120 -0.001 0.000 0.291 316 V C -0.372 175.737 176.094 0.025 0.000 1.020 316 V CA -0.962 61.275 62.300 -0.105 0.000 0.848 316 V CB 1.472 33.133 31.823 -0.270 0.000 0.990 316 V HN 0.787 nan 8.190 nan 0.000 0.430 317 E N 2.634 122.842 120.200 0.014 0.000 2.283 317 E HA 0.805 5.155 4.350 -0.001 0.000 0.271 317 E C 0.495 177.140 176.600 0.075 0.000 1.031 317 E CA 0.198 56.630 56.400 0.053 0.000 0.868 317 E CB 2.030 31.755 29.700 0.041 0.000 1.094 317 E HN 1.020 nan 8.360 nan 0.000 0.401 318 G N -0.146 108.710 108.800 0.093 0.000 2.325 318 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.285 318 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.285 318 G C -1.257 173.720 174.900 0.129 0.000 1.303 318 G CA -0.519 44.640 45.100 0.099 0.000 0.970 318 G HN 0.373 nan 8.290 nan 0.000 0.490 319 K N 0.106 120.579 120.400 0.123 0.000 2.159 319 K HA 0.526 4.846 4.320 -0.001 0.000 0.266 319 K C -0.005 176.706 176.600 0.186 0.000 0.975 319 K CA -0.525 55.851 56.287 0.149 0.000 0.865 319 K CB 1.049 33.612 32.500 0.105 0.000 1.087 319 K HN 0.855 nan 8.250 nan 0.000 0.446 320 W N 4.340 125.676 121.300 0.060 0.000 2.181 320 W HA 0.171 4.831 4.660 -0.001 0.000 0.335 320 W C -0.086 176.469 176.519 0.061 0.000 1.310 320 W CA 0.177 57.561 57.345 0.064 0.000 1.226 320 W CB 0.568 30.058 29.460 0.049 0.000 1.155 320 W HN 0.681 nan 8.180 nan 0.000 0.565 321 N N 4.344 122.618 118.700 -0.709 0.000 2.564 321 N HA 0.040 4.780 4.740 -0.001 0.000 0.248 321 N C 0.137 175.357 175.510 -0.485 0.000 0.986 321 N CA -0.166 52.625 53.050 -0.431 0.000 0.921 321 N CB 0.706 38.996 38.487 -0.329 0.000 1.136 321 N HN 0.310 nan 8.380 nan 0.000 0.509 322 D N 1.649 121.990 120.400 -0.098 0.000 2.269 322 D HA -0.117 4.522 4.640 -0.001 0.000 0.208 322 D C 0.984 177.301 176.300 0.027 0.000 0.963 322 D CA 0.700 54.754 54.000 0.089 0.000 0.864 322 D CB 0.325 41.234 40.800 0.181 0.000 0.936 322 D HN 0.668 nan 8.370 nan 0.000 0.505 323 D N -0.132 120.253 120.400 -0.025 0.000 2.097 323 D HA -0.087 4.552 4.640 -0.001 0.000 0.195 323 D C 2.177 178.461 176.300 -0.027 0.000 0.989 323 D CA 0.748 54.739 54.000 -0.015 0.000 0.827 323 D CB -0.005 40.781 40.800 -0.023 0.000 0.966 323 D HN 0.115 nan 8.370 nan 0.000 0.456 324 L N -1.055 120.118 121.223 -0.084 0.000 2.027 324 L HA 0.021 4.360 4.340 -0.001 0.000 0.206 324 L C 1.190 178.042 176.870 -0.030 0.000 1.074 324 L CA 0.607 55.401 54.840 -0.076 0.000 0.745 324 L CB -0.140 41.832 42.059 -0.145 0.000 0.898 324 L HN 0.229 nan 8.230 nan 0.000 0.433 325 M N -0.756 118.818 119.600 -0.042 0.000 2.365 325 M HA 0.333 4.813 4.480 -0.001 0.000 0.287 325 M C -1.659 174.841 176.300 0.334 0.000 1.154 325 M CA -0.552 54.837 55.300 0.147 0.000 0.941 325 M CB 2.309 35.048 32.600 0.230 0.000 1.704 325 M HN -0.215 nan 8.290 nan 0.000 0.479 326 K N 2.945 123.509 120.400 0.274 0.000 2.513 326 K HA 0.296 4.615 4.320 -0.001 0.000 0.251 326 K C -1.489 175.208 176.600 0.162 0.000 0.939 326 K CA -0.516 55.929 56.287 0.264 0.000 0.793 326 K CB 2.416 35.027 32.500 0.184 0.000 1.241 326 K HN 0.827 nan 8.250 nan 0.000 0.431 327 Q N 5.783 125.652 119.800 0.114 0.000 2.300 327 Q HA 0.071 4.411 4.340 -0.001 0.000 0.262 327 Q C 0.662 176.689 176.000 0.044 0.000 1.109 327 Q CA -0.215 55.619 55.803 0.051 0.000 0.905 327 Q CB 0.495 29.231 28.738 -0.003 0.000 1.280 327 Q HN 0.627 nan 8.270 nan 0.000 0.426 328 I N 2.724 123.321 120.570 0.045 0.000 2.333 328 I HA -0.078 4.091 4.170 -0.001 0.000 0.246 328 I C 0.244 176.375 176.117 0.023 0.000 1.106 328 I CA 1.434 62.757 61.300 0.037 0.000 1.411 328 I CB -0.239 37.783 38.000 0.037 0.000 1.082 328 I HN 0.523 nan 8.210 nan 0.000 0.420 329 K N 0.559 120.969 120.400 0.017 0.000 2.578 329 K HA 0.564 4.883 4.320 -0.001 0.000 0.250 329 K C -0.567 176.034 176.600 0.002 0.000 0.955 329 K CA -0.370 55.922 56.287 0.008 0.000 0.825 329 K CB 2.612 35.118 32.500 0.009 0.000 1.151 329 K HN 0.018 nan 8.250 nan 0.000 0.432 330 A N 3.578 126.395 122.820 -0.005 0.000 2.448 330 A HA 0.299 4.619 4.320 -0.001 0.000 0.239 330 A C -2.082 175.496 177.584 -0.011 0.000 1.080 330 A CA -0.848 51.181 52.037 -0.013 0.000 0.779 330 A CB -0.587 18.400 19.000 -0.021 0.000 1.026 330 A HN 0.445 nan 8.150 nan 0.000 0.499 331 P HA 0.310 nan 4.420 nan 0.000 0.260 331 P C -0.363 176.930 177.300 -0.012 0.000 1.172 331 P CA 1.223 64.316 63.100 -0.013 0.000 0.760 331 P CB 0.397 32.087 31.700 -0.017 0.000 0.773 332 A N 4.245 127.060 122.820 -0.009 0.000 2.610 332 A HA 0.667 4.987 4.320 -0.001 0.000 0.291 332 A C -2.737 174.844 177.584 -0.007 0.000 1.086 332 A CA -1.191 50.841 52.037 -0.008 0.000 0.677 332 A CB -0.250 18.747 19.000 -0.006 0.000 1.278 332 A HN 0.340 nan 8.150 nan 0.000 0.414 333 P HA 0.362 nan 4.420 nan 0.000 0.267 333 P C -0.570 176.728 177.300 -0.004 0.000 1.200 333 P CA -0.013 63.084 63.100 -0.006 0.000 0.772 333 P CB 0.188 31.885 31.700 -0.005 0.000 0.855 334 I N 3.584 124.152 120.570 -0.004 0.000 2.598 334 I HA 0.045 4.215 4.170 -0.001 0.000 0.284 334 I C -1.104 175.012 176.117 -0.002 0.000 1.140 334 I CA -1.343 59.955 61.300 -0.003 0.000 1.420 334 I CB -0.347 37.651 38.000 -0.003 0.000 1.387 334 I HN 0.403 nan 8.210 nan 0.000 0.553 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 335 P CB 0.000 31.700 31.700 0.000 0.000 0.726