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 1tyc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLLAELQWR GLVNQTTDED GLRKLLNEER VTLYCGFDPT ADSLHIGHLA DATA SEQUENCE PILTMRRFQQ AGHRPIALVG GATGLIGDPS GKKSERTLNA KETVEAWSAR DATA SEQUENCE IKEQLGRFLD FEADGNPAKI KNNYDWIGPL DVITFLRDVG KHFSVNYMMA DATA SEQUENCE KESVQSRIET GISFTEFSYM MLQAYDFLRL YETEGCRLQI GGSDQWGNIT DATA SEQUENCE AGLELIRKTK GXXRAFGLTI PLVTKADGTK FGKTESGTIW LDKEKTSPYE DATA SEQUENCE FYQFWINTDD RDVIRYLKYF TFLSKEEIEA LEQELREAPE KRAAQKTLAE DATA SEQUENCE EVTKLVHGEE ALRQAIRIS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 0.187 120.574 120.400 -0.021 0.000 2.216 2 D HA 0.144 5.058 4.640 0.457 0.000 0.208 2 D C 1.798 178.071 176.300 -0.045 0.000 0.960 2 D CA 1.656 55.637 54.000 -0.031 0.000 0.861 2 D CB 0.411 41.193 40.800 -0.031 0.000 0.985 2 D HN 0.494 nan 8.370 nan 0.000 0.493 3 L N 0.274 121.464 121.223 -0.055 0.000 1.994 3 L HA -0.066 4.548 4.340 0.457 0.000 0.208 3 L C 1.979 178.757 176.870 -0.154 0.000 1.071 3 L CA 1.512 56.281 54.840 -0.118 0.000 0.745 3 L CB -0.869 41.100 42.059 -0.150 0.000 0.892 3 L HN 0.157 nan 8.230 nan 0.000 0.431 4 L N -0.021 121.125 121.223 -0.129 0.000 2.079 4 L HA -0.108 4.506 4.340 0.457 0.000 0.210 4 L C 2.490 179.329 176.870 -0.052 0.000 1.081 4 L CA 2.011 56.789 54.840 -0.103 0.000 0.752 4 L CB -0.983 41.036 42.059 -0.067 0.000 0.896 4 L HN 0.370 nan 8.230 nan 0.000 0.433 5 A N -1.256 121.546 122.820 -0.030 0.000 1.969 5 A HA -0.219 4.375 4.320 0.457 0.000 0.218 5 A C 2.314 179.924 177.584 0.044 0.000 1.169 5 A CA 1.549 53.589 52.037 0.005 0.000 0.635 5 A CB -0.551 18.446 19.000 -0.005 0.000 0.810 5 A HN 0.595 nan 8.150 nan 0.000 0.445 6 E N 0.037 120.247 120.200 0.017 0.000 2.072 6 E HA -0.108 4.516 4.350 0.457 0.000 0.190 6 E C 1.868 178.527 176.600 0.097 0.000 0.982 6 E CA 0.813 57.259 56.400 0.076 0.000 0.803 6 E CB -0.193 29.520 29.700 0.021 0.000 0.755 6 E HN 0.620 nan 8.360 nan 0.000 0.453 7 L N 0.580 121.791 121.223 -0.020 0.000 2.083 7 L HA -0.201 4.413 4.340 0.457 0.000 0.209 7 L C 2.792 179.642 176.870 -0.034 0.000 1.083 7 L CA 1.194 55.996 54.840 -0.064 0.000 0.752 7 L CB -0.419 41.558 42.059 -0.135 0.000 0.899 7 L HN 0.211 nan 8.230 nan 0.000 0.433 8 Q N -0.370 119.432 119.800 0.003 0.000 2.030 8 Q HA -0.269 4.345 4.340 0.457 0.000 0.204 8 Q C 1.957 177.985 176.000 0.047 0.000 0.986 8 Q CA 2.301 58.113 55.803 0.014 0.000 0.843 8 Q CB -0.452 28.303 28.738 0.029 0.000 0.904 8 Q HN 0.484 nan 8.270 nan 0.000 0.420 9 W N 1.014 122.286 121.300 -0.046 0.000 2.321 9 W HA -0.208 4.726 4.660 0.457 0.000 0.306 9 W C 1.699 178.204 176.519 -0.023 0.000 1.217 9 W CA 1.913 59.237 57.345 -0.035 0.000 1.257 9 W CB -0.113 29.323 29.460 -0.039 0.000 1.145 9 W HN 0.050 nan 8.180 nan 0.000 0.509 10 R N -0.315 120.074 120.500 -0.184 0.000 2.148 10 R HA 0.074 4.688 4.340 0.457 0.000 0.223 10 R C 1.515 177.704 176.300 -0.184 0.000 1.088 10 R CA 1.106 56.994 56.100 -0.353 0.000 0.985 10 R CB -0.769 29.456 30.300 -0.124 0.000 0.880 10 R HN 0.310 nan 8.270 nan 0.000 0.451 11 G N 0.918 109.639 108.800 -0.132 0.000 2.203 11 G HA2 -0.210 4.024 3.960 0.457 0.000 0.231 11 G HA3 -0.210 4.024 3.960 0.457 0.000 0.231 11 G C 0.277 175.060 174.900 -0.195 0.000 1.058 11 G CA -0.295 44.770 45.100 -0.058 0.000 0.781 11 G HN 0.262 nan 8.290 nan 0.000 0.496 12 L N -0.506 120.575 121.223 -0.236 0.000 2.640 12 L HA 0.267 4.881 4.340 0.457 0.000 0.230 12 L C 0.569 177.327 176.870 -0.187 0.000 1.123 12 L CA 0.046 54.692 54.840 -0.323 0.000 0.900 12 L CB 0.780 42.661 42.059 -0.297 0.000 1.146 12 L HN 0.164 nan 8.230 nan 0.000 0.484 13 V N -0.128 119.711 119.914 -0.125 0.000 2.313 13 V HA 0.187 4.581 4.120 0.457 0.000 0.278 13 V C 0.497 176.542 176.094 -0.083 0.000 1.017 13 V CA -0.395 61.862 62.300 -0.070 0.000 0.823 13 V CB 1.264 33.063 31.823 -0.040 0.000 1.010 13 V HN 0.139 nan 8.190 nan 0.000 0.443 14 N N 4.046 122.694 118.700 -0.087 0.000 2.245 14 N HA 0.063 5.077 4.740 0.457 0.000 0.185 14 N C 0.537 175.957 175.510 -0.149 0.000 1.036 14 N CA 1.201 54.184 53.050 -0.113 0.000 0.857 14 N CB 0.436 38.855 38.487 -0.112 0.000 1.015 14 N HN 0.796 nan 8.380 nan 0.000 0.436 15 Q N -1.662 118.046 119.800 -0.153 0.000 2.501 15 Q HA 0.469 5.083 4.340 0.457 0.000 0.288 15 Q C -1.617 174.393 176.000 0.017 0.000 1.051 15 Q CA -0.757 54.898 55.803 -0.247 0.000 0.788 15 Q CB 2.534 30.787 28.738 -0.809 0.000 1.469 15 Q HN 0.018 nan 8.270 nan 0.000 0.416 16 T N -0.551 114.055 114.554 0.087 0.000 3.041 16 T HA 0.203 4.828 4.350 0.457 0.000 0.321 16 T C 0.744 175.705 174.700 0.436 0.000 1.184 16 T CA 0.034 62.314 62.100 0.299 0.000 1.050 16 T CB 1.279 70.238 68.868 0.152 0.000 1.159 16 T HN 0.793 nan 8.240 nan 0.000 0.469 17 T N 0.980 115.853 114.554 0.532 0.000 2.746 17 T HA 0.005 4.629 4.350 0.457 0.000 0.267 17 T C 0.482 175.386 174.700 0.341 0.000 1.039 17 T CA 1.630 64.000 62.100 0.449 0.000 1.142 17 T CB -0.135 68.886 68.868 0.255 0.000 0.866 17 T HN 0.616 nan 8.240 nan 0.000 0.444 18 D N -0.388 120.218 120.400 0.344 0.000 2.296 18 D HA 0.152 5.066 4.640 0.457 0.000 0.224 18 D C 0.356 176.751 176.300 0.159 0.000 1.324 18 D CA -0.470 53.692 54.000 0.269 0.000 0.940 18 D CB 0.822 41.822 40.800 0.333 0.000 1.492 18 D HN 0.157 nan 8.370 nan 0.000 0.531 19 E N 2.403 122.658 120.200 0.092 0.000 2.051 19 E HA -0.224 4.400 4.350 0.457 0.000 0.192 19 E C 1.487 178.071 176.600 -0.027 0.000 0.991 19 E CA 2.015 58.427 56.400 0.020 0.000 0.799 19 E CB 0.173 29.888 29.700 0.026 0.000 0.748 19 E HN 0.684 nan 8.360 nan 0.000 0.449 20 D N -0.472 119.932 120.400 0.007 0.000 2.144 20 D HA -0.084 4.831 4.640 0.457 0.000 0.199 20 D C 1.991 178.277 176.300 -0.024 0.000 0.984 20 D CA 1.338 55.337 54.000 -0.002 0.000 0.834 20 D CB -1.073 39.741 40.800 0.024 0.000 0.955 20 D HN 0.361 nan 8.370 nan 0.000 0.465 21 G N -0.145 108.659 108.800 0.006 0.000 2.402 21 G HA2 0.071 4.305 3.960 0.457 0.000 0.216 21 G HA3 0.071 4.305 3.960 0.457 0.000 0.216 21 G C 1.696 176.351 174.900 -0.409 0.000 1.162 21 G CA 1.126 46.245 45.100 0.031 0.000 0.777 21 G HN 0.501 nan 8.290 nan 0.000 0.539 22 L N 0.787 121.540 121.223 -0.785 0.000 2.072 22 L HA 0.162 4.776 4.340 0.457 0.000 0.205 22 L C 2.740 179.370 176.870 -0.400 0.000 1.079 22 L CA 2.095 56.323 54.840 -1.019 0.000 0.752 22 L CB -0.611 40.999 42.059 -0.749 0.000 0.906 22 L HN 0.289 nan 8.230 nan 0.000 0.436 23 R N 0.013 120.381 120.500 -0.220 0.000 2.083 23 R HA -0.262 4.352 4.340 0.457 0.000 0.237 23 R C 2.399 178.652 176.300 -0.077 0.000 1.137 23 R CA 2.083 58.119 56.100 -0.106 0.000 0.951 23 R CB -0.403 29.860 30.300 -0.062 0.000 0.851 23 R HN 0.422 nan 8.270 nan 0.000 0.434 24 K N 0.376 120.732 120.400 -0.074 0.000 2.000 24 K HA -0.229 4.365 4.320 0.457 0.000 0.218 24 K C 2.145 178.736 176.600 -0.014 0.000 1.053 24 K CA 2.044 58.315 56.287 -0.027 0.000 0.946 24 K CB -0.458 32.038 32.500 -0.007 0.000 0.723 24 K HN 0.244 nan 8.250 nan 0.000 0.446 25 L N 1.272 122.470 121.223 -0.040 0.000 2.042 25 L HA -0.154 4.460 4.340 0.457 0.000 0.210 25 L C 2.084 178.970 176.870 0.028 0.000 1.076 25 L CA 1.598 56.444 54.840 0.009 0.000 0.749 25 L CB -0.369 41.700 42.059 0.017 0.000 0.893 25 L HN 0.339 nan 8.230 nan 0.000 0.432 26 L N -0.442 120.769 121.223 -0.021 0.000 2.042 26 L HA -0.263 4.351 4.340 0.457 0.000 0.210 26 L C 2.233 179.208 176.870 0.176 0.000 1.076 26 L CA 2.004 56.871 54.840 0.044 0.000 0.749 26 L CB -0.749 41.297 42.059 -0.022 0.000 0.893 26 L HN 0.478 nan 8.230 nan 0.000 0.432 27 N N -0.584 118.166 118.700 0.084 0.000 2.331 27 N HA -0.146 4.868 4.740 0.457 0.000 0.180 27 N C 1.321 176.871 175.510 0.066 0.000 1.019 27 N CA 0.833 53.925 53.050 0.069 0.000 0.881 27 N CB 0.127 38.633 38.487 0.031 0.000 0.972 27 N HN 0.468 nan 8.380 nan 0.000 0.435 28 E N 0.021 120.262 120.200 0.069 0.000 2.431 28 E HA 0.145 4.769 4.350 0.457 0.000 0.200 28 E C -0.127 176.516 176.600 0.072 0.000 0.995 28 E CA 0.381 56.817 56.400 0.059 0.000 0.915 28 E CB 0.620 30.350 29.700 0.050 0.000 0.930 28 E HN 0.293 nan 8.360 nan 0.000 0.496 29 E N -0.847 119.419 120.200 0.110 0.000 2.446 29 E HA 0.513 5.137 4.350 0.457 0.000 0.276 29 E C -0.701 176.016 176.600 0.194 0.000 0.969 29 E CA -0.727 55.743 56.400 0.116 0.000 0.800 29 E CB 1.452 31.214 29.700 0.104 0.000 1.341 29 E HN -0.020 nan 8.360 nan 0.000 0.460 30 R N 0.758 121.346 120.500 0.147 0.000 2.248 30 R HA 0.431 5.045 4.340 0.457 0.000 0.328 30 R C -0.420 176.029 176.300 0.249 0.000 1.067 30 R CA -0.299 55.921 56.100 0.200 0.000 0.924 30 R CB -0.120 30.229 30.300 0.081 0.000 1.013 30 R HN 0.244 nan 8.270 nan 0.000 0.454 31 V N 2.870 123.040 119.914 0.427 0.000 2.439 31 V HA 0.370 4.764 4.120 0.457 0.000 0.282 31 V C 0.532 176.706 176.094 0.134 0.000 1.039 31 V CA -0.475 61.923 62.300 0.165 0.000 0.913 31 V CB 2.027 33.820 31.823 -0.049 0.000 0.983 31 V HN 0.931 nan 8.190 nan 0.000 0.460 32 T N 7.206 121.808 114.554 0.080 0.000 2.743 32 T HA 0.617 5.241 4.350 0.457 0.000 0.293 32 T C -0.277 174.450 174.700 0.045 0.000 0.945 32 T CA -0.137 62.000 62.100 0.062 0.000 1.030 32 T CB 0.456 69.350 68.868 0.042 0.000 0.912 32 T HN 0.597 nan 8.240 nan 0.000 0.483 33 L N 1.992 123.218 121.223 0.004 0.000 2.309 33 L HA 0.987 5.602 4.340 0.457 0.000 0.261 33 L C -1.053 175.833 176.870 0.027 0.000 1.021 33 L CA -1.499 53.299 54.840 -0.070 0.000 0.823 33 L CB 1.774 43.633 42.059 -0.333 0.000 1.366 33 L HN 0.654 nan 8.230 nan 0.000 0.423 34 Y N 0.111 120.300 120.300 -0.185 0.000 2.615 34 Y HA 0.809 5.632 4.550 0.454 0.000 0.341 34 Y C -1.425 174.374 175.900 -0.169 0.000 1.089 34 Y CA -1.512 56.514 58.100 -0.123 0.000 1.049 34 Y CB 1.562 39.976 38.460 -0.077 0.000 1.296 34 Y HN 1.026 nan 8.280 nan 0.000 0.470 35 C N 2.404 121.610 119.300 -0.158 0.000 2.686 35 C HA 0.916 5.650 4.460 0.457 0.000 0.318 35 C C 0.134 174.976 174.990 -0.248 0.000 1.160 35 C CA 0.152 58.932 59.018 -0.397 0.000 1.396 35 C CB 0.737 28.295 27.740 -0.303 0.000 1.924 35 C HN 1.340 nan 8.230 nan 0.000 0.471 36 G N 3.198 111.763 108.800 -0.392 0.000 2.389 36 G HA2 0.791 5.025 3.960 0.457 0.000 0.328 36 G HA3 0.791 5.025 3.960 0.457 0.000 0.328 36 G C -1.478 173.188 174.900 -0.390 0.000 1.133 36 G CA -0.210 44.819 45.100 -0.119 0.000 0.891 36 G HN 0.591 nan 8.290 nan 0.000 0.485 37 F N 0.166 120.193 119.950 0.128 0.000 2.561 37 F HA 0.339 5.141 4.527 0.459 0.000 0.313 37 F C -0.630 175.233 175.800 0.105 0.000 1.126 37 F CA -0.978 57.079 58.000 0.095 0.000 0.918 37 F CB 2.702 41.712 39.000 0.016 0.000 1.199 37 F HN 0.207 nan 8.300 nan 0.000 0.444 38 D N 3.752 124.314 120.400 0.269 0.000 2.168 38 D HA 0.366 5.280 4.640 0.457 0.000 0.246 38 D C -2.524 173.907 176.300 0.218 0.000 1.050 38 D CA -1.812 52.329 54.000 0.235 0.000 0.857 38 D CB 1.655 42.594 40.800 0.231 0.000 1.169 38 D HN 0.096 nan 8.370 nan 0.000 0.453 39 P HA 0.148 nan 4.420 nan 0.000 0.279 39 P C 0.416 177.916 177.300 0.333 0.000 1.318 39 P CA -0.200 63.053 63.100 0.256 0.000 0.819 39 P CB 0.379 32.285 31.700 0.342 0.000 0.927 40 T N 0.056 114.708 114.554 0.163 0.000 3.040 40 T HA 0.644 5.268 4.350 0.457 0.000 0.266 40 T C 0.368 174.923 174.700 -0.241 0.000 1.005 40 T CA -0.044 62.141 62.100 0.142 0.000 0.906 40 T CB 0.183 69.150 68.868 0.164 0.000 1.082 40 T HN 0.386 nan 8.240 nan 0.000 0.531 41 A N 1.577 123.965 122.820 -0.721 0.000 2.540 41 A HA 0.564 5.158 4.320 0.457 0.000 0.291 41 A C -0.557 176.100 177.584 -1.546 0.000 1.083 41 A CA -0.054 51.202 52.037 -1.303 0.000 0.650 41 A CB 0.300 19.007 19.000 -0.488 0.000 1.292 41 A HN 0.149 nan 8.150 nan 0.000 0.435 42 D N 0.039 119.574 120.400 -1.442 0.000 2.328 42 D HA 0.260 5.175 4.640 0.457 0.000 0.226 42 D C 0.292 176.353 176.300 -0.398 0.000 1.066 42 D CA 0.918 54.409 54.000 -0.848 0.000 0.861 42 D CB 0.417 40.977 40.800 -0.400 0.000 0.912 42 D HN 0.511 nan 8.370 nan 0.000 0.521 43 S N -0.808 114.672 115.700 -0.367 0.000 2.537 43 S HA 0.450 5.194 4.470 0.457 0.000 0.271 43 S C -0.727 173.957 174.600 0.140 0.000 1.148 43 S CA -0.898 57.238 58.200 -0.106 0.000 0.868 43 S CB 0.819 63.935 63.200 -0.141 0.000 1.115 43 S HN 0.120 nan 8.310 nan 0.000 0.461 44 L N 3.189 124.461 121.223 0.082 0.000 2.479 44 L HA 0.513 5.127 4.340 0.457 0.000 0.248 44 L C 0.306 177.387 176.870 0.351 0.000 1.205 44 L CA -0.308 54.511 54.840 -0.036 0.000 0.817 44 L CB 0.418 42.321 42.059 -0.260 0.000 1.162 44 L HN 0.951 nan 8.230 nan 0.000 0.486 45 H N -2.103 117.266 119.070 0.498 0.000 2.943 45 H HA 0.282 5.111 4.556 0.456 0.000 0.323 45 H C 0.465 175.892 175.328 0.164 0.000 1.296 45 H CA -0.812 55.335 56.048 0.165 0.000 1.155 45 H CB 0.398 29.953 29.762 -0.345 0.000 1.882 45 H HN 0.483 nan 8.280 nan 0.000 0.553 46 I N -1.818 118.895 120.570 0.238 0.000 2.850 46 I HA 0.069 4.513 4.170 0.457 0.000 0.266 46 I C 1.627 177.946 176.117 0.336 0.000 1.257 46 I CA 1.520 62.952 61.300 0.220 0.000 1.465 46 I CB -0.532 37.425 38.000 -0.071 0.000 1.091 46 I HN 0.686 nan 8.210 nan 0.000 0.467 47 G N 0.467 109.484 108.800 0.362 0.000 2.534 47 G HA2 -0.122 4.112 3.960 0.457 0.000 0.217 47 G HA3 -0.122 4.112 3.960 0.457 0.000 0.217 47 G C 1.387 176.229 174.900 -0.097 0.000 1.128 47 G CA 0.422 45.631 45.100 0.182 0.000 0.784 47 G HN 0.584 nan 8.290 nan 0.000 0.542 48 H N -0.468 118.608 119.070 0.010 0.000 2.592 48 H HA 0.255 5.085 4.556 0.456 0.000 0.265 48 H C 2.373 177.766 175.328 0.109 0.000 0.955 48 H CA -0.219 55.873 56.048 0.072 0.000 1.175 48 H CB 0.392 30.157 29.762 0.005 0.000 1.433 48 H HN 0.253 nan 8.280 nan 0.000 0.537 49 L N 0.638 122.008 121.223 0.245 0.000 2.046 49 L HA -0.163 4.451 4.340 0.457 0.000 0.208 49 L C 2.788 179.807 176.870 0.248 0.000 1.077 49 L CA 1.032 56.006 54.840 0.223 0.000 0.747 49 L CB -0.333 41.945 42.059 0.365 0.000 0.896 49 L HN 0.226 nan 8.230 nan 0.000 0.432 50 A N 0.554 123.527 122.820 0.255 0.000 1.851 50 A HA -0.158 4.436 4.320 0.457 0.000 0.216 50 A C -0.144 177.436 177.584 -0.008 0.000 1.195 50 A CA 1.913 53.941 52.037 -0.016 0.000 0.622 50 A CB -1.931 16.961 19.000 -0.179 0.000 0.831 50 A HN 0.301 nan 8.150 nan 0.000 0.444 51 P HA -0.132 nan 4.420 nan 0.000 0.215 51 P C 1.503 178.902 177.300 0.164 0.000 1.153 51 P CA 1.013 64.159 63.100 0.078 0.000 0.853 51 P CB -0.198 31.545 31.700 0.071 0.000 0.788 52 I N -0.981 119.709 120.570 0.200 0.000 2.099 52 I HA -0.239 4.205 4.170 0.457 0.000 0.239 52 I C 2.413 178.596 176.117 0.110 0.000 1.066 52 I CA 1.571 62.939 61.300 0.113 0.000 1.324 52 I CB -0.814 37.060 38.000 -0.209 0.000 1.037 52 I HN -0.123 nan 8.210 nan 0.000 0.401 53 L N 0.035 121.317 121.223 0.099 0.000 2.131 53 L HA -0.170 4.445 4.340 0.457 0.000 0.210 53 L C 2.584 179.579 176.870 0.209 0.000 1.092 53 L CA 1.374 56.351 54.840 0.228 0.000 0.759 53 L CB -1.060 41.130 42.059 0.218 0.000 0.903 53 L HN 0.309 nan 8.230 nan 0.000 0.435 54 T N -0.449 114.177 114.554 0.120 0.000 2.867 54 T HA -0.152 4.472 4.350 0.457 0.000 0.268 54 T C 1.998 176.889 174.700 0.319 0.000 1.057 54 T CA 1.137 63.327 62.100 0.150 0.000 1.136 54 T CB -0.108 68.821 68.868 0.102 0.000 0.874 54 T HN 0.221 nan 8.240 nan 0.000 0.466 55 M N 0.639 120.399 119.600 0.267 0.000 2.080 55 M HA -0.117 4.637 4.480 0.457 0.000 0.260 55 M C 2.615 179.096 176.300 0.301 0.000 1.068 55 M CA 1.584 57.039 55.300 0.259 0.000 1.109 55 M CB -0.450 32.269 32.600 0.198 0.000 1.342 55 M HN 0.128 nan 8.290 nan 0.000 0.405 56 R N 0.431 121.107 120.500 0.294 0.000 2.096 56 R HA -0.167 4.448 4.340 0.457 0.000 0.240 56 R C 2.216 178.724 176.300 0.346 0.000 1.139 56 R CA 1.761 58.039 56.100 0.298 0.000 0.952 56 R CB -0.083 30.447 30.300 0.383 0.000 0.854 56 R HN 0.334 nan 8.270 nan 0.000 0.436 57 R N -0.871 119.869 120.500 0.401 0.000 2.081 57 R HA -0.131 4.484 4.340 0.457 0.000 0.235 57 R C 2.253 178.676 176.300 0.205 0.000 1.131 57 R CA 1.658 57.936 56.100 0.297 0.000 0.960 57 R CB -0.405 29.943 30.300 0.081 0.000 0.856 57 R HN 0.234 nan 8.270 nan 0.000 0.436 58 F N 1.269 121.311 119.950 0.153 0.000 2.146 58 F HA -0.182 4.619 4.527 0.458 0.000 0.298 58 F C 2.881 178.792 175.800 0.185 0.000 1.096 58 F CA 1.418 59.522 58.000 0.173 0.000 1.275 58 F CB -0.331 38.739 39.000 0.117 0.000 1.008 58 F HN 0.064 nan 8.300 nan 0.000 0.480 59 Q N 0.182 120.166 119.800 0.306 0.000 2.084 59 Q HA -0.258 4.356 4.340 0.457 0.000 0.202 59 Q C 2.144 178.208 176.000 0.107 0.000 0.978 59 Q CA 1.715 57.621 55.803 0.172 0.000 0.844 59 Q CB -0.149 28.651 28.738 0.104 0.000 0.898 59 Q HN 0.506 nan 8.270 nan 0.000 0.426 60 Q N -0.735 119.135 119.800 0.116 0.000 2.181 60 Q HA -0.125 4.489 4.340 0.457 0.000 0.205 60 Q C 1.571 177.598 176.000 0.046 0.000 0.980 60 Q CA 1.144 56.992 55.803 0.076 0.000 0.862 60 Q CB -0.052 28.757 28.738 0.118 0.000 0.905 60 Q HN 0.366 nan 8.270 nan 0.000 0.429 61 A N -0.032 122.821 122.820 0.056 0.000 2.259 61 A HA 0.328 4.922 4.320 0.457 0.000 0.208 61 A C 1.345 178.831 177.584 -0.164 0.000 1.201 61 A CA 0.681 52.718 52.037 -0.000 0.000 0.824 61 A CB -0.229 18.809 19.000 0.063 0.000 0.838 61 A HN 0.446 nan 8.150 nan 0.000 0.485 62 G N -1.042 107.673 108.800 -0.141 0.000 2.132 62 G HA2 -0.188 4.046 3.960 0.457 0.000 0.234 62 G HA3 -0.188 4.046 3.960 0.457 0.000 0.234 62 G C -0.002 174.721 174.900 -0.294 0.000 0.989 62 G CA 0.210 45.179 45.100 -0.219 0.000 0.676 62 G HN 0.678 nan 8.290 nan 0.000 0.522 63 H N -0.518 118.613 119.070 0.101 0.000 2.525 63 H HA 0.565 5.396 4.556 0.458 0.000 0.340 63 H C 0.411 175.786 175.328 0.079 0.000 1.168 63 H CA -0.513 55.601 56.048 0.111 0.000 1.247 63 H CB 1.266 31.143 29.762 0.193 0.000 1.568 63 H HN 0.253 nan 8.280 nan 0.000 0.536 64 R N 2.672 123.289 120.500 0.194 0.000 2.229 64 R HA 0.252 4.866 4.340 0.457 0.000 0.332 64 R C -2.746 173.599 176.300 0.075 0.000 0.989 64 R CA -1.693 54.463 56.100 0.093 0.000 0.842 64 R CB 0.786 31.123 30.300 0.062 0.000 1.119 64 R HN 0.382 nan 8.270 nan 0.000 0.456 65 P HA 0.266 nan 4.420 nan 0.000 0.294 65 P C -0.778 176.558 177.300 0.061 0.000 1.294 65 P CA -0.336 62.796 63.100 0.054 0.000 0.827 65 P CB 1.516 33.257 31.700 0.067 0.000 0.992 66 I N 2.278 122.916 120.570 0.113 0.000 2.389 66 I HA 0.461 4.905 4.170 0.457 0.000 0.288 66 I C 0.261 176.525 176.117 0.245 0.000 0.999 66 I CA -0.926 60.470 61.300 0.160 0.000 1.129 66 I CB 1.844 39.931 38.000 0.146 0.000 1.288 66 I HN 0.307 nan 8.210 nan 0.000 0.444 67 A N 7.458 130.436 122.820 0.263 0.000 2.252 67 A HA 0.630 5.225 4.320 0.457 0.000 0.309 67 A C -0.833 176.969 177.584 0.363 0.000 1.285 67 A CA -0.367 51.890 52.037 0.367 0.000 0.900 67 A CB 0.577 19.751 19.000 0.289 0.000 1.157 67 A HN 0.699 nan 8.150 nan 0.000 0.536 68 L N 4.439 125.919 121.223 0.429 0.000 2.280 68 L HA 0.546 5.160 4.340 0.457 0.000 0.287 68 L C -0.714 176.365 176.870 0.349 0.000 1.023 68 L CA -0.351 54.699 54.840 0.351 0.000 0.819 68 L CB 1.535 43.817 42.059 0.372 0.000 1.212 68 L HN 0.409 nan 8.230 nan 0.000 0.420 69 V N 4.840 124.901 119.914 0.245 0.000 2.432 69 V HA 0.285 4.679 4.120 0.457 0.000 0.271 69 V C 1.205 177.384 176.094 0.142 0.000 1.046 69 V CA -0.097 62.324 62.300 0.202 0.000 0.945 69 V CB 1.101 33.007 31.823 0.139 0.000 0.992 69 V HN 0.930 nan 8.190 nan 0.000 0.471 70 G N 3.705 112.604 108.800 0.166 0.000 3.284 70 G HA2 0.244 4.478 3.960 0.457 0.000 0.251 70 G HA3 0.244 4.478 3.960 0.457 0.000 0.251 70 G C 1.145 176.110 174.900 0.109 0.000 0.913 70 G CA 0.316 45.497 45.100 0.134 0.000 1.947 70 G HN 0.965 nan 8.290 nan 0.000 0.635 71 G N 1.037 109.877 108.800 0.068 0.000 2.440 71 G HA2 -0.043 4.192 3.960 0.457 0.000 0.218 71 G HA3 -0.043 4.192 3.960 0.457 0.000 0.218 71 G C 1.805 176.792 174.900 0.145 0.000 1.154 71 G CA 1.428 46.569 45.100 0.069 0.000 0.767 71 G HN 0.647 nan 8.290 nan 0.000 0.552 72 A N 0.737 123.644 122.820 0.145 0.000 1.835 72 A HA 0.054 4.648 4.320 0.457 0.000 0.213 72 A C 2.662 180.283 177.584 0.060 0.000 1.210 72 A CA 2.610 54.722 52.037 0.125 0.000 0.605 72 A CB -1.178 17.764 19.000 -0.097 0.000 0.860 72 A HN 0.495 nan 8.150 nan 0.000 0.447 73 T N -2.088 112.482 114.554 0.028 0.000 2.849 73 T HA -0.026 4.598 4.350 0.457 0.000 0.270 73 T C 1.738 176.591 174.700 0.254 0.000 1.066 73 T CA 1.477 63.627 62.100 0.083 0.000 1.130 73 T CB -0.832 68.044 68.868 0.015 0.000 0.864 73 T HN 0.473 nan 8.240 nan 0.000 0.481 74 G N 0.880 109.802 108.800 0.203 0.000 2.559 74 G HA2 0.093 4.328 3.960 0.457 0.000 0.216 74 G HA3 0.093 4.328 3.960 0.457 0.000 0.216 74 G C 1.321 176.320 174.900 0.165 0.000 1.126 74 G CA 0.137 45.362 45.100 0.207 0.000 0.778 74 G HN 0.545 nan 8.290 nan 0.000 0.543 75 L N -0.012 121.290 121.223 0.131 0.000 2.567 75 L HA 0.227 4.841 4.340 0.457 0.000 0.225 75 L C 1.754 178.680 176.870 0.094 0.000 1.119 75 L CA -0.142 54.753 54.840 0.091 0.000 0.871 75 L CB 0.075 42.181 42.059 0.080 0.000 1.036 75 L HN 0.130 nan 8.230 nan 0.000 0.459 76 I N -0.884 119.769 120.570 0.138 0.000 3.570 76 I HA 0.317 4.761 4.170 0.457 0.000 0.270 76 I C 0.993 177.219 176.117 0.182 0.000 1.162 76 I CA 0.788 62.181 61.300 0.155 0.000 1.413 76 I CB -0.842 37.258 38.000 0.167 0.000 1.437 76 I HN 0.102 nan 8.210 nan 0.000 0.457 77 G N 2.958 111.903 108.800 0.242 0.000 3.172 77 G HA2 -0.156 4.079 3.960 0.457 0.000 0.686 77 G HA3 -0.156 4.079 3.960 0.457 0.000 0.686 77 G C -0.670 174.072 174.900 -0.264 0.000 1.009 77 G CA -0.481 44.649 45.100 0.050 0.000 0.787 77 G HN 0.271 nan 8.290 nan 0.000 0.559 78 D N 3.331 123.293 120.400 -0.729 0.000 2.317 78 D HA 0.449 5.364 4.640 0.457 0.000 0.252 78 D C -0.063 175.999 176.300 -0.397 0.000 1.174 78 D CA -2.001 51.358 54.000 -1.068 0.000 0.866 78 D CB 1.399 41.500 40.800 -1.166 0.000 1.127 78 D HN 0.145 nan 8.370 nan 0.000 0.467 79 P HA -0.040 nan 4.420 nan 0.000 0.229 79 P C 0.017 177.268 177.300 -0.081 0.000 1.160 79 P CA -0.015 63.024 63.100 -0.101 0.000 0.777 79 P CB 0.227 31.908 31.700 -0.033 0.000 0.814 80 S N 0.454 116.087 115.700 -0.113 0.000 2.596 80 S HA 0.270 5.014 4.470 0.457 0.000 0.298 80 S C 1.614 176.188 174.600 -0.043 0.000 1.255 80 S CA 0.984 59.148 58.200 -0.060 0.000 1.083 80 S CB -0.895 62.271 63.200 -0.057 0.000 0.837 80 S HN 0.495 nan 8.310 nan 0.000 0.499 81 G N 3.360 112.150 108.800 -0.017 0.000 2.166 81 G HA2 -0.269 3.966 3.960 0.457 0.000 0.260 81 G HA3 -0.269 3.966 3.960 0.457 0.000 0.260 81 G C -0.207 174.687 174.900 -0.010 0.000 0.986 81 G CA 0.296 45.391 45.100 -0.009 0.000 0.683 81 G HN 0.614 nan 8.290 nan 0.000 0.527 82 K N -0.302 120.090 120.400 -0.014 0.000 2.292 82 K HA 0.453 5.047 4.320 0.457 0.000 0.257 82 K C 0.857 177.455 176.600 -0.002 0.000 0.940 82 K CA -0.810 55.471 56.287 -0.009 0.000 0.811 82 K CB 1.643 34.133 32.500 -0.017 0.000 1.120 82 K HN 0.098 nan 8.250 nan 0.000 0.428 83 K N 0.479 120.880 120.400 0.002 0.000 2.361 83 K HA 0.091 4.685 4.320 0.457 0.000 0.196 83 K C 0.227 176.833 176.600 0.010 0.000 1.039 83 K CA 0.439 56.729 56.287 0.006 0.000 1.001 83 K CB 0.480 32.983 32.500 0.004 0.000 0.795 83 K HN 0.295 nan 8.250 nan 0.000 0.495 84 S N 0.813 116.519 115.700 0.010 0.000 2.542 84 S HA 0.167 4.911 4.470 0.457 0.000 0.293 84 S C -0.930 173.681 174.600 0.018 0.000 1.089 84 S CA -0.898 57.311 58.200 0.015 0.000 0.961 84 S CB 2.298 65.507 63.200 0.016 0.000 1.062 84 S HN 0.136 nan 8.310 nan 0.000 0.483 85 E N 1.887 122.102 120.200 0.024 0.000 2.413 85 E HA 0.108 4.732 4.350 0.457 0.000 0.263 85 E C -0.231 176.388 176.600 0.032 0.000 1.015 85 E CA 0.176 56.594 56.400 0.030 0.000 0.916 85 E CB 0.499 30.221 29.700 0.037 0.000 0.947 85 E HN 0.245 nan 8.360 nan 0.000 0.440 86 R N 1.906 122.427 120.500 0.036 0.000 2.758 86 R HA 0.398 5.012 4.340 0.457 0.000 0.265 86 R C -0.430 175.902 176.300 0.054 0.000 1.016 86 R CA -0.569 55.558 56.100 0.046 0.000 1.040 86 R CB 1.161 31.490 30.300 0.049 0.000 1.152 86 R HN 0.804 nan 8.270 nan 0.000 0.503 87 T N -1.221 113.370 114.554 0.062 0.000 2.909 87 T HA 0.414 5.038 4.350 0.457 0.000 0.289 87 T C 0.767 175.510 174.700 0.071 0.000 1.005 87 T CA -0.725 61.411 62.100 0.061 0.000 1.084 87 T CB 0.675 69.578 68.868 0.058 0.000 0.975 87 T HN 0.272 nan 8.240 nan 0.000 0.509 88 L N 2.978 124.236 121.223 0.059 0.000 2.367 88 L HA 0.271 4.885 4.340 0.457 0.000 0.275 88 L C 0.621 177.517 176.870 0.044 0.000 1.129 88 L CA -0.454 54.420 54.840 0.056 0.000 0.839 88 L CB 0.159 42.245 42.059 0.046 0.000 1.133 88 L HN 0.777 nan 8.230 nan 0.000 0.453 89 N N 1.346 120.073 118.700 0.045 0.000 2.495 89 N HA 0.545 5.560 4.740 0.457 0.000 0.280 89 N C -0.288 175.186 175.510 -0.060 0.000 1.168 89 N CA -0.609 52.435 53.050 -0.010 0.000 0.978 89 N CB 1.187 39.667 38.487 -0.012 0.000 1.191 89 N HN 0.686 nan 8.380 nan 0.000 0.497 90 A N 0.236 122.981 122.820 -0.124 0.000 2.332 90 A HA 0.158 4.752 4.320 0.457 0.000 0.258 90 A C 1.232 178.724 177.584 -0.153 0.000 1.087 90 A CA -0.596 51.369 52.037 -0.120 0.000 0.802 90 A CB 0.432 19.354 19.000 -0.131 0.000 1.042 90 A HN 0.589 nan 8.150 nan 0.000 0.489 91 K N 0.726 121.052 120.400 -0.122 0.000 2.063 91 K HA -0.115 4.479 4.320 0.457 0.000 0.208 91 K C 2.515 178.996 176.600 -0.199 0.000 1.048 91 K CA 2.219 58.419 56.287 -0.144 0.000 0.928 91 K CB -1.254 31.173 32.500 -0.121 0.000 0.713 91 K HN 0.976 nan 8.250 nan 0.000 0.442 92 E N 0.854 120.939 120.200 -0.192 0.000 2.051 92 E HA -0.196 4.428 4.350 0.457 0.000 0.192 92 E C 2.224 178.642 176.600 -0.303 0.000 0.991 92 E CA 2.001 58.278 56.400 -0.205 0.000 0.799 92 E CB -1.596 28.007 29.700 -0.162 0.000 0.748 92 E HN 0.625 nan 8.360 nan 0.000 0.449 93 T N 0.415 114.727 114.554 -0.405 0.000 2.622 93 T HA -0.145 4.479 4.350 0.457 0.000 0.266 93 T C 2.195 176.368 174.700 -0.879 0.000 1.047 93 T CA 1.762 63.404 62.100 -0.762 0.000 1.159 93 T CB -0.502 67.877 68.868 -0.814 0.000 0.863 93 T HN 0.247 nan 8.240 nan 0.000 0.422 94 V N 1.306 120.898 119.914 -0.536 0.000 2.287 94 V HA -0.212 4.182 4.120 0.457 0.000 0.248 94 V C 2.551 178.569 176.094 -0.126 0.000 1.053 94 V CA 2.021 64.191 62.300 -0.217 0.000 1.027 94 V CB -0.618 31.156 31.823 -0.081 0.000 0.646 94 V HN 0.532 nan 8.190 nan 0.000 0.447 95 E N -0.152 119.931 120.200 -0.195 0.000 2.085 95 E HA -0.241 4.383 4.350 0.457 0.000 0.194 95 E C 2.226 178.764 176.600 -0.103 0.000 0.994 95 E CA 1.464 57.764 56.400 -0.167 0.000 0.801 95 E CB -0.267 29.311 29.700 -0.204 0.000 0.743 95 E HN 0.596 nan 8.360 nan 0.000 0.453 96 A N 0.270 123.007 122.820 -0.138 0.000 1.898 96 A HA -0.155 4.439 4.320 0.457 0.000 0.216 96 A C 1.732 179.381 177.584 0.108 0.000 1.181 96 A CA 1.138 53.138 52.037 -0.061 0.000 0.620 96 A CB -0.811 18.105 19.000 -0.140 0.000 0.819 96 A HN 0.439 nan 8.150 nan 0.000 0.442 97 W N 0.676 121.953 121.300 -0.038 0.000 2.418 97 W HA 0.002 4.935 4.660 0.454 0.000 0.292 97 W C 2.575 179.081 176.519 -0.022 0.000 1.213 97 W CA 0.737 58.066 57.345 -0.028 0.000 1.283 97 W CB -1.363 28.090 29.460 -0.012 0.000 1.119 97 W HN 0.332 nan 8.180 nan 0.000 0.542 98 S N 0.541 116.363 115.700 0.204 0.000 2.382 98 S HA -0.139 4.606 4.470 0.457 0.000 0.228 98 S C 2.088 176.731 174.600 0.072 0.000 1.027 98 S CA 1.545 59.814 58.200 0.115 0.000 0.991 98 S CB -0.653 62.582 63.200 0.059 0.000 0.823 98 S HN 0.213 nan 8.310 nan 0.000 0.469 99 A N 2.267 125.121 122.820 0.057 0.000 1.902 99 A HA -0.107 4.487 4.320 0.457 0.000 0.217 99 A C 2.207 179.808 177.584 0.028 0.000 1.181 99 A CA 1.020 53.075 52.037 0.030 0.000 0.623 99 A CB -0.347 18.663 19.000 0.017 0.000 0.818 99 A HN 0.340 nan 8.150 nan 0.000 0.443 100 R N -0.422 120.106 120.500 0.046 0.000 2.062 100 R HA 0.027 4.642 4.340 0.457 0.000 0.229 100 R C 2.086 178.388 176.300 0.003 0.000 1.128 100 R CA 1.320 57.433 56.100 0.023 0.000 0.960 100 R CB -0.772 29.545 30.300 0.029 0.000 0.855 100 R HN 0.555 nan 8.270 nan 0.000 0.432 101 I N 1.454 122.028 120.570 0.007 0.000 2.208 101 I HA -0.324 4.120 4.170 0.457 0.000 0.245 101 I C 2.769 178.872 176.117 -0.024 0.000 1.097 101 I CA 1.417 62.701 61.300 -0.026 0.000 1.363 101 I CB -0.347 37.649 38.000 -0.007 0.000 1.051 101 I HN 0.221 nan 8.210 nan 0.000 0.413 102 K N 1.180 121.586 120.400 0.009 0.000 2.032 102 K HA -0.263 4.332 4.320 0.457 0.000 0.209 102 K C 2.233 178.836 176.600 0.005 0.000 1.048 102 K CA 2.213 58.512 56.287 0.020 0.000 0.927 102 K CB -0.124 32.392 32.500 0.026 0.000 0.712 102 K HN 0.390 nan 8.250 nan 0.000 0.441 103 E N 1.147 121.342 120.200 -0.009 0.000 2.051 103 E HA -0.241 4.383 4.350 0.457 0.000 0.192 103 E C 1.864 178.452 176.600 -0.019 0.000 0.991 103 E CA 1.724 58.109 56.400 -0.025 0.000 0.799 103 E CB -0.776 28.906 29.700 -0.030 0.000 0.748 103 E HN 0.682 nan 8.360 nan 0.000 0.449 104 Q N -0.211 119.587 119.800 -0.003 0.000 2.167 104 Q HA 0.048 4.662 4.340 0.457 0.000 0.202 104 Q C 2.524 178.599 176.000 0.124 0.000 0.970 104 Q CA 1.238 57.063 55.803 0.038 0.000 0.855 104 Q CB -0.218 28.564 28.738 0.073 0.000 0.911 104 Q HN 0.514 nan 8.270 nan 0.000 0.438 105 L N 0.150 121.409 121.223 0.060 0.000 1.994 105 L HA -0.144 4.470 4.340 0.457 0.000 0.208 105 L C 2.471 179.474 176.870 0.221 0.000 1.071 105 L CA 1.266 56.162 54.840 0.093 0.000 0.745 105 L CB -1.031 40.982 42.059 -0.077 0.000 0.892 105 L HN 0.375 nan 8.230 nan 0.000 0.431 106 G N -0.092 108.811 108.800 0.171 0.000 2.532 106 G HA2 -0.285 3.949 3.960 0.457 0.000 0.222 106 G HA3 -0.285 3.949 3.960 0.457 0.000 0.222 106 G C 1.646 176.645 174.900 0.165 0.000 1.102 106 G CA 0.745 45.993 45.100 0.247 0.000 0.742 106 G HN 0.382 nan 8.290 nan 0.000 0.577 107 R N -0.659 119.799 120.500 -0.069 0.000 2.092 107 R HA -0.001 4.613 4.340 0.457 0.000 0.231 107 R C 2.067 178.139 176.300 -0.379 0.000 1.119 107 R CA 1.246 57.141 56.100 -0.342 0.000 0.970 107 R CB -0.441 29.369 30.300 -0.816 0.000 0.864 107 R HN 0.459 nan 8.270 nan 0.000 0.440 108 F N 0.670 120.651 119.950 0.051 0.000 2.710 108 F HA 0.174 4.976 4.527 0.458 0.000 0.298 108 F C 0.937 176.760 175.800 0.039 0.000 1.137 108 F CA 0.320 58.346 58.000 0.044 0.000 1.444 108 F CB 0.077 39.110 39.000 0.055 0.000 1.111 108 F HN -0.149 nan 8.300 nan 0.000 0.580 109 L N -0.648 120.678 121.223 0.172 0.000 2.303 109 L HA 0.425 5.039 4.340 0.457 0.000 0.266 109 L C -0.905 175.925 176.870 -0.067 0.000 1.011 109 L CA -1.189 53.661 54.840 0.017 0.000 0.818 109 L CB 1.535 43.538 42.059 -0.092 0.000 1.326 109 L HN -0.294 nan 8.230 nan 0.000 0.435 110 D N -0.425 119.858 120.400 -0.195 0.000 2.280 110 D HA 0.320 5.234 4.640 0.457 0.000 0.236 110 D C -0.099 175.982 176.300 -0.364 0.000 1.082 110 D CA -0.080 53.832 54.000 -0.146 0.000 0.834 110 D CB 0.975 41.737 40.800 -0.062 0.000 1.100 110 D HN 0.260 nan 8.370 nan 0.000 0.486 111 F N 1.816 121.778 119.950 0.021 0.000 2.717 111 F HA 0.219 5.020 4.527 0.456 0.000 0.295 111 F C 2.482 178.291 175.800 0.016 0.000 1.117 111 F CA 0.544 58.557 58.000 0.022 0.000 1.361 111 F CB 0.074 39.084 39.000 0.017 0.000 1.112 111 F HN 0.541 nan 8.300 nan 0.000 0.594 112 E N 1.267 121.552 120.200 0.142 0.000 2.250 112 E HA 0.388 5.012 4.350 0.457 0.000 0.192 112 E C 1.317 177.945 176.600 0.046 0.000 0.986 112 E CA 0.526 56.978 56.400 0.087 0.000 0.849 112 E CB -0.699 29.041 29.700 0.067 0.000 0.797 112 E HN 0.262 nan 8.360 nan 0.000 0.482 113 A N 1.232 124.065 122.820 0.022 0.000 2.531 113 A HA 0.390 4.984 4.320 0.457 0.000 0.236 113 A C 0.043 177.634 177.584 0.011 0.000 1.062 113 A CA 0.614 52.654 52.037 0.006 0.000 0.760 113 A CB -0.006 18.986 19.000 -0.012 0.000 0.995 113 A HN 0.438 nan 8.150 nan 0.000 0.501 114 D N 0.389 120.795 120.400 0.009 0.000 2.217 114 D HA 0.533 5.448 4.640 0.457 0.000 0.243 114 D C 0.926 177.229 176.300 0.005 0.000 1.054 114 D CA 0.728 54.735 54.000 0.011 0.000 0.838 114 D CB 0.968 41.776 40.800 0.012 0.000 1.162 114 D HN 1.073 nan 8.370 nan 0.000 0.472 115 G N 4.056 112.859 108.800 0.006 0.000 2.611 115 G HA2 -0.248 3.986 3.960 0.457 0.000 0.208 115 G HA3 -0.248 3.986 3.960 0.457 0.000 0.208 115 G C 0.367 175.269 174.900 0.004 0.000 1.201 115 G CA 0.178 45.280 45.100 0.003 0.000 0.739 115 G HN 0.911 nan 8.290 nan 0.000 0.528 116 N N 1.265 119.963 118.700 -0.002 0.000 2.610 116 N HA 0.308 5.323 4.740 0.457 0.000 0.307 116 N C -2.912 172.584 175.510 -0.024 0.000 1.813 116 N CA -0.916 52.134 53.050 -0.001 0.000 0.901 116 N CB 1.450 39.939 38.487 0.004 0.000 1.354 116 N HN 0.458 nan 8.380 nan 0.000 0.491 117 P HA 0.227 nan 4.420 nan 0.000 0.275 117 P C -0.005 177.216 177.300 -0.131 0.000 1.228 117 P CA -0.120 62.933 63.100 -0.079 0.000 0.786 117 P CB 1.329 33.026 31.700 -0.004 0.000 0.927 118 A N 3.531 126.143 122.820 -0.348 0.000 2.280 118 A HA 0.386 4.980 4.320 0.457 0.000 0.268 118 A C 0.208 177.712 177.584 -0.133 0.000 1.111 118 A CA -0.053 51.781 52.037 -0.338 0.000 0.814 118 A CB 0.135 18.743 19.000 -0.653 0.000 1.093 118 A HN 0.555 nan 8.150 nan 0.000 0.498 119 K N -0.164 120.258 120.400 0.036 0.000 2.464 119 K HA 0.600 5.194 4.320 0.457 0.000 0.253 119 K C -1.583 175.163 176.600 0.243 0.000 0.933 119 K CA -0.313 56.090 56.287 0.193 0.000 0.801 119 K CB 2.047 34.628 32.500 0.135 0.000 1.271 119 K HN 0.602 nan 8.250 nan 0.000 0.430 120 I N 3.059 123.806 120.570 0.294 0.000 2.406 120 I HA 0.361 4.805 4.170 0.457 0.000 0.290 120 I C -0.355 175.885 176.117 0.206 0.000 0.999 120 I CA -0.676 60.778 61.300 0.257 0.000 1.124 120 I CB 1.614 39.758 38.000 0.241 0.000 1.289 120 I HN 0.383 nan 8.210 nan 0.000 0.441 121 K N 4.117 124.642 120.400 0.209 0.000 2.400 121 K HA 0.460 5.054 4.320 0.457 0.000 0.246 121 K C -0.929 175.760 176.600 0.148 0.000 0.995 121 K CA -1.067 55.343 56.287 0.205 0.000 0.840 121 K CB 2.404 35.075 32.500 0.284 0.000 1.293 121 K HN 0.362 nan 8.250 nan 0.000 0.445 122 N N 1.570 120.308 118.700 0.063 0.000 2.448 122 N HA 0.062 5.076 4.740 0.457 0.000 0.279 122 N C -0.206 175.061 175.510 -0.406 0.000 1.025 122 N CA -0.377 52.638 53.050 -0.059 0.000 0.898 122 N CB 1.049 39.537 38.487 0.001 0.000 1.303 122 N HN 0.606 nan 8.380 nan 0.000 0.495 123 N N 3.017 121.367 118.700 -0.583 0.000 2.573 123 N HA -0.159 4.855 4.740 0.457 0.000 0.187 123 N C 1.137 176.075 175.510 -0.953 0.000 1.107 123 N CA 0.640 52.902 53.050 -1.313 0.000 0.918 123 N CB -0.445 37.614 38.487 -0.714 0.000 0.966 123 N HN 0.574 nan 8.380 nan 0.000 0.448 124 Y N 1.323 121.310 120.300 -0.521 0.000 2.293 124 Y HA -0.136 4.688 4.550 0.457 0.000 0.291 124 Y C 1.150 176.897 175.900 -0.255 0.000 1.137 124 Y CA 1.515 59.433 58.100 -0.303 0.000 1.202 124 Y CB -0.124 38.237 38.460 -0.165 0.000 0.990 124 Y HN -0.001 nan 8.280 nan 0.000 0.537 125 D N -0.782 119.493 120.400 -0.208 0.000 2.182 125 D HA -0.215 4.699 4.640 0.457 0.000 0.201 125 D C 1.491 177.826 176.300 0.059 0.000 0.986 125 D CA 1.937 55.923 54.000 -0.025 0.000 0.847 125 D CB -0.603 40.267 40.800 0.116 0.000 0.942 125 D HN 0.771 nan 8.370 nan 0.000 0.467 126 W N -0.764 120.529 121.300 -0.011 0.000 2.865 126 W HA 0.418 5.350 4.660 0.453 0.000 0.300 126 W C 1.498 178.041 176.519 0.041 0.000 1.096 126 W CA -0.323 57.043 57.345 0.035 0.000 1.524 126 W CB -0.426 29.074 29.460 0.066 0.000 0.991 126 W HN -0.219 nan 8.180 nan 0.000 0.571 127 I N 1.434 121.849 120.570 -0.259 0.000 2.731 127 I HA 0.182 4.626 4.170 0.457 0.000 0.260 127 I C 2.653 178.552 176.117 -0.364 0.000 1.138 127 I CA 1.039 62.221 61.300 -0.197 0.000 1.461 127 I CB -0.897 36.966 38.000 -0.228 0.000 1.128 127 I HN 0.165 nan 8.210 nan 0.000 0.438 128 G N 3.333 111.697 108.800 -0.726 0.000 2.631 128 G HA2 -0.226 4.008 3.960 0.457 0.000 0.219 128 G HA3 -0.226 4.008 3.960 0.457 0.000 0.219 128 G C -0.421 174.236 174.900 -0.405 0.000 1.214 128 G CA 1.084 45.557 45.100 -1.044 0.000 0.785 128 G HN 0.323 nan 8.290 nan 0.000 0.596 129 P HA 0.207 nan 4.420 nan 0.000 0.253 129 P C 0.111 177.388 177.300 -0.039 0.000 1.260 129 P CA -0.199 62.850 63.100 -0.086 0.000 0.800 129 P CB 0.001 31.685 31.700 -0.026 0.000 1.162 130 L N 2.436 123.627 121.223 -0.054 0.000 2.305 130 L HA 0.248 4.862 4.340 0.457 0.000 0.281 130 L C 0.236 177.088 176.870 -0.031 0.000 1.085 130 L CA -0.512 54.317 54.840 -0.017 0.000 0.813 130 L CB 0.347 42.395 42.059 -0.018 0.000 1.157 130 L HN -0.080 nan 8.230 nan 0.000 0.436 131 D N 3.637 124.040 120.400 0.006 0.000 2.264 131 D HA -0.007 4.908 4.640 0.457 0.000 0.249 131 D C 1.076 177.407 176.300 0.052 0.000 1.070 131 D CA -0.472 53.538 54.000 0.016 0.000 0.912 131 D CB 1.841 42.656 40.800 0.024 0.000 1.193 131 D HN 0.412 nan 8.370 nan 0.000 0.427 132 V N 3.047 122.992 119.914 0.050 0.000 2.282 132 V HA -0.286 4.108 4.120 0.457 0.000 0.249 132 V C 2.330 178.517 176.094 0.154 0.000 1.057 132 V CA 1.493 63.858 62.300 0.108 0.000 1.032 132 V CB -0.534 31.332 31.823 0.072 0.000 0.645 132 V HN 0.626 nan 8.190 nan 0.000 0.447 133 I N -0.396 120.229 120.570 0.091 0.000 2.194 133 I HA -0.277 4.167 4.170 0.457 0.000 0.246 133 I C 2.455 178.606 176.117 0.057 0.000 1.093 133 I CA 2.261 63.602 61.300 0.067 0.000 1.355 133 I CB -0.730 37.294 38.000 0.040 0.000 1.046 133 I HN 0.373 nan 8.210 nan 0.000 0.413 134 T N 0.773 115.363 114.554 0.061 0.000 2.777 134 T HA -0.203 4.422 4.350 0.457 0.000 0.266 134 T C 1.645 176.355 174.700 0.016 0.000 1.040 134 T CA 1.386 63.508 62.100 0.037 0.000 1.141 134 T CB -0.442 68.452 68.868 0.042 0.000 0.868 134 T HN 0.280 nan 8.240 nan 0.000 0.444 135 F N 1.822 121.723 119.950 -0.082 0.000 2.075 135 F HA -0.028 4.759 4.527 0.433 0.000 0.297 135 F C 1.925 177.696 175.800 -0.048 0.000 1.113 135 F CA 1.210 59.138 58.000 -0.119 0.000 1.218 135 F CB -0.516 38.411 39.000 -0.122 0.000 0.984 135 F HN 0.034 nan 8.300 nan 0.000 0.472 136 L N -0.215 120.986 121.223 -0.037 0.000 2.083 136 L HA -0.176 4.439 4.340 0.457 0.000 0.209 136 L C 2.610 179.391 176.870 -0.148 0.000 1.083 136 L CA 1.463 56.248 54.840 -0.091 0.000 0.752 136 L CB -0.578 41.540 42.059 0.098 0.000 0.899 136 L HN 0.101 nan 8.230 nan 0.000 0.433 137 R N -0.349 120.087 120.500 -0.107 0.000 2.057 137 R HA -0.069 4.545 4.340 0.457 0.000 0.224 137 R C 1.894 178.104 176.300 -0.151 0.000 1.136 137 R CA 1.211 57.245 56.100 -0.111 0.000 0.968 137 R CB -0.266 29.997 30.300 -0.062 0.000 0.863 137 R HN 0.220 nan 8.270 nan 0.000 0.433 138 D N -0.093 120.239 120.400 -0.114 0.000 2.183 138 D HA -0.069 4.845 4.640 0.457 0.000 0.203 138 D C 1.758 178.050 176.300 -0.013 0.000 0.969 138 D CA 0.958 54.929 54.000 -0.048 0.000 0.842 138 D CB 0.240 41.044 40.800 0.006 0.000 0.957 138 D HN 0.034 nan 8.370 nan 0.000 0.484 139 V N -0.186 119.622 119.914 -0.177 0.000 2.721 139 V HA 0.155 4.549 4.120 0.457 0.000 0.236 139 V C 2.444 178.520 176.094 -0.030 0.000 1.116 139 V CA 1.168 63.411 62.300 -0.096 0.000 1.148 139 V CB -0.692 30.912 31.823 -0.364 0.000 0.886 139 V HN 0.153 nan 8.190 nan 0.000 0.490 140 G N 0.206 108.845 108.800 -0.269 0.000 2.450 140 G HA2 -0.313 3.921 3.960 0.457 0.000 0.220 140 G HA3 -0.313 3.921 3.960 0.457 0.000 0.220 140 G C 1.535 176.409 174.900 -0.044 0.000 1.130 140 G CA 1.249 46.292 45.100 -0.094 0.000 0.760 140 G HN 0.373 nan 8.290 nan 0.000 0.557 141 K N 0.286 120.562 120.400 -0.207 0.000 2.209 141 K HA -0.070 4.524 4.320 0.457 0.000 0.204 141 K C 2.067 178.450 176.600 -0.362 0.000 1.048 141 K CA 0.733 56.844 56.287 -0.293 0.000 0.940 141 K CB -0.306 31.964 32.500 -0.383 0.000 0.729 141 K HN 0.414 nan 8.250 nan 0.000 0.451 142 H N -1.493 117.464 119.070 -0.188 0.000 2.546 142 H HA 0.045 4.874 4.556 0.455 0.000 0.277 142 H C -0.257 174.651 175.328 -0.700 0.000 1.004 142 H CA 0.566 56.340 56.048 -0.457 0.000 1.231 142 H CB 0.030 29.416 29.762 -0.628 0.000 1.382 142 H HN 0.006 nan 8.280 nan 0.000 0.580 143 F N 0.626 120.559 119.950 -0.029 0.000 2.507 143 F HA 0.250 5.053 4.527 0.461 0.000 0.325 143 F C 0.508 176.327 175.800 0.032 0.000 1.116 143 F CA -1.077 56.911 58.000 -0.020 0.000 0.930 143 F CB 1.505 40.518 39.000 0.021 0.000 1.146 143 F HN -0.203 nan 8.300 nan 0.000 0.447 144 S N 1.310 117.149 115.700 0.232 0.000 2.616 144 S HA 0.372 5.116 4.470 0.457 0.000 0.277 144 S C 0.682 175.457 174.600 0.291 0.000 1.234 144 S CA -0.777 57.546 58.200 0.204 0.000 1.028 144 S CB 1.641 64.932 63.200 0.152 0.000 0.988 144 S HN 0.433 nan 8.310 nan 0.000 0.522 145 V N 2.774 122.847 119.914 0.266 0.000 2.594 145 V HA -0.162 4.232 4.120 0.457 0.000 0.253 145 V C 2.505 178.781 176.094 0.304 0.000 1.069 145 V CA 2.258 64.757 62.300 0.331 0.000 1.082 145 V CB -1.515 30.474 31.823 0.277 0.000 0.680 145 V HN 0.986 nan 8.190 nan 0.000 0.469 146 N N -1.115 117.727 118.700 0.237 0.000 2.188 146 N HA -0.214 4.800 4.740 0.457 0.000 0.184 146 N C 1.898 177.533 175.510 0.208 0.000 1.018 146 N CA 1.219 54.383 53.050 0.192 0.000 0.858 146 N CB -0.152 38.428 38.487 0.156 0.000 0.989 146 N HN 0.606 nan 8.380 nan 0.000 0.426 147 Y N 1.029 121.412 120.300 0.138 0.000 2.163 147 Y HA -0.061 4.754 4.550 0.443 0.000 0.288 147 Y C 1.932 177.909 175.900 0.129 0.000 1.136 147 Y CA 1.551 59.731 58.100 0.133 0.000 1.147 147 Y CB -0.115 38.444 38.460 0.163 0.000 0.987 147 Y HN 0.079 nan 8.280 nan 0.000 0.509 148 M N -0.923 118.747 119.600 0.117 0.000 2.254 148 M HA -0.169 4.585 4.480 0.457 0.000 0.265 148 M C 1.900 178.261 176.300 0.102 0.000 1.066 148 M CA 1.137 56.423 55.300 -0.023 0.000 1.123 148 M CB -0.250 32.279 32.600 -0.117 0.000 1.388 148 M HN 0.245 nan 8.290 nan 0.000 0.425 149 M N 0.308 120.046 119.600 0.230 0.000 2.254 149 M HA 0.003 4.757 4.480 0.457 0.000 0.265 149 M C 2.353 178.713 176.300 0.100 0.000 1.066 149 M CA 1.245 56.681 55.300 0.227 0.000 1.123 149 M CB -1.094 31.608 32.600 0.170 0.000 1.388 149 M HN 0.344 nan 8.290 nan 0.000 0.425 150 A N 0.023 122.865 122.820 0.037 0.000 2.168 150 A HA -0.042 4.552 4.320 0.457 0.000 0.215 150 A C 1.047 178.613 177.584 -0.029 0.000 1.152 150 A CA 0.575 52.612 52.037 -0.000 0.000 0.716 150 A CB -0.272 18.716 19.000 -0.020 0.000 0.794 150 A HN 0.218 nan 8.150 nan 0.000 0.465 151 K N 0.674 121.037 120.400 -0.062 0.000 2.401 151 K HA 0.023 4.617 4.320 0.457 0.000 0.278 151 K C 0.930 177.536 176.600 0.010 0.000 1.018 151 K CA 0.178 56.431 56.287 -0.058 0.000 0.981 151 K CB 1.006 33.451 32.500 -0.091 0.000 0.933 151 K HN 0.432 nan 8.250 nan 0.000 0.477 152 E N 2.637 122.856 120.200 0.032 0.000 2.086 152 E HA -0.245 4.379 4.350 0.457 0.000 0.200 152 E C 1.358 177.980 176.600 0.036 0.000 1.012 152 E CA 2.494 58.920 56.400 0.042 0.000 0.812 152 E CB -0.062 29.673 29.700 0.059 0.000 0.743 152 E HN 0.629 nan 8.360 nan 0.000 0.453 153 S N -0.943 114.776 115.700 0.032 0.000 2.400 153 S HA -0.154 4.590 4.470 0.457 0.000 0.232 153 S C 2.024 176.651 174.600 0.046 0.000 1.025 153 S CA 1.376 59.592 58.200 0.026 0.000 0.993 153 S CB -0.419 62.786 63.200 0.009 0.000 0.808 153 S HN 0.161 nan 8.310 nan 0.000 0.478 154 V N 0.927 120.883 119.914 0.069 0.000 2.436 154 V HA -0.004 4.390 4.120 0.457 0.000 0.240 154 V C 2.876 179.023 176.094 0.087 0.000 1.040 154 V CA 0.871 63.246 62.300 0.124 0.000 1.052 154 V CB -0.841 31.122 31.823 0.234 0.000 0.707 154 V HN 0.284 nan 8.190 nan 0.000 0.469 155 Q N 0.856 120.698 119.800 0.068 0.000 2.047 155 Q HA -0.269 4.345 4.340 0.457 0.000 0.211 155 Q C 2.624 178.646 176.000 0.038 0.000 1.005 155 Q CA 2.498 58.330 55.803 0.048 0.000 0.866 155 Q CB -1.005 27.756 28.738 0.038 0.000 0.938 155 Q HN 0.680 nan 8.270 nan 0.000 0.414 156 S N -0.089 115.632 115.700 0.035 0.000 2.441 156 S HA -0.173 4.571 4.470 0.457 0.000 0.242 156 S C 1.417 176.033 174.600 0.026 0.000 1.018 156 S CA 1.095 59.311 58.200 0.027 0.000 0.988 156 S CB 0.113 63.327 63.200 0.024 0.000 0.778 156 S HN 0.273 nan 8.310 nan 0.000 0.498 157 R N -0.686 119.834 120.500 0.034 0.000 2.487 157 R HA 0.348 4.962 4.340 0.457 0.000 0.272 157 R C 2.218 178.535 176.300 0.028 0.000 0.928 157 R CA 0.807 56.927 56.100 0.032 0.000 1.077 157 R CB -0.951 29.374 30.300 0.043 0.000 1.265 157 R HN 0.525 nan 8.270 nan 0.000 0.537 158 I N 1.389 121.974 120.570 0.024 0.000 2.361 158 I HA -0.179 4.265 4.170 0.457 0.000 0.251 158 I C 2.300 178.419 176.117 0.003 0.000 1.133 158 I CA 2.656 63.961 61.300 0.008 0.000 1.413 158 I CB -1.183 36.819 38.000 0.004 0.000 1.073 158 I HN 0.371 nan 8.210 nan 0.000 0.424 159 E N 0.183 120.388 120.200 0.008 0.000 2.086 159 E HA -0.008 4.616 4.350 0.457 0.000 0.190 159 E C 2.346 178.951 176.600 0.008 0.000 0.975 159 E CA 1.742 58.146 56.400 0.006 0.000 0.813 159 E CB -1.647 28.057 29.700 0.007 0.000 0.768 159 E HN 0.878 nan 8.360 nan 0.000 0.457 160 T N -0.670 113.891 114.554 0.011 0.000 2.788 160 T HA 0.392 5.016 4.350 0.457 0.000 0.268 160 T C 1.640 176.349 174.700 0.014 0.000 1.044 160 T CA 2.246 64.354 62.100 0.013 0.000 1.139 160 T CB -0.515 68.362 68.868 0.014 0.000 0.867 160 T HN 1.664 nan 8.240 nan 0.000 0.454 161 G N -0.625 108.184 108.800 0.016 0.000 2.617 161 G HA2 0.253 4.487 3.960 0.457 0.000 0.686 161 G HA3 0.253 4.487 3.960 0.457 0.000 0.686 161 G C -0.940 173.977 174.900 0.029 0.000 1.214 161 G CA -0.279 44.831 45.100 0.017 0.000 0.796 161 G HN 1.145 nan 8.290 nan 0.000 0.654 162 I N 0.943 121.533 120.570 0.033 0.000 2.710 162 I HA 0.541 4.985 4.170 0.457 0.000 0.290 162 I C 0.586 176.747 176.117 0.073 0.000 1.318 162 I CA -0.264 61.072 61.300 0.059 0.000 1.045 162 I CB 1.864 39.911 38.000 0.078 0.000 1.307 162 I HN 1.270 nan 8.210 nan 0.000 0.424 163 S N 5.379 121.137 115.700 0.096 0.000 2.608 163 S HA 0.167 4.912 4.470 0.457 0.000 0.261 163 S C 0.799 175.526 174.600 0.212 0.000 1.314 163 S CA -0.298 57.983 58.200 0.135 0.000 0.992 163 S CB 0.722 63.998 63.200 0.128 0.000 0.935 163 S HN 0.680 nan 8.310 nan 0.000 0.564 164 F N 1.409 121.417 119.950 0.095 0.000 2.216 164 F HA -0.044 4.629 4.527 0.244 0.000 0.300 164 F C 2.291 178.217 175.800 0.210 0.000 1.085 164 F CA 1.882 59.987 58.000 0.174 0.000 1.326 164 F CB -1.153 37.922 39.000 0.125 0.000 1.027 164 F HN 0.688 nan 8.300 nan 0.000 0.497 165 T N 0.379 115.027 114.554 0.156 0.000 2.607 165 T HA -0.268 4.357 4.350 0.457 0.000 0.267 165 T C 1.731 176.455 174.700 0.039 0.000 1.049 165 T CA 2.151 64.292 62.100 0.069 0.000 1.162 165 T CB -0.436 68.499 68.868 0.111 0.000 0.863 165 T HN 0.420 nan 8.240 nan 0.000 0.424 166 E N -0.059 120.196 120.200 0.091 0.000 2.152 166 E HA -0.012 4.612 4.350 0.457 0.000 0.192 166 E C 1.890 178.558 176.600 0.113 0.000 0.983 166 E CA 0.471 56.930 56.400 0.099 0.000 0.818 166 E CB -0.230 29.512 29.700 0.070 0.000 0.758 166 E HN 0.467 nan 8.360 nan 0.000 0.467 167 F N 1.411 121.332 119.950 -0.048 0.000 2.216 167 F HA -0.163 4.526 4.527 0.269 0.000 0.300 167 F C 2.084 177.810 175.800 -0.124 0.000 1.085 167 F CA 1.214 59.172 58.000 -0.069 0.000 1.326 167 F CB 0.060 39.034 39.000 -0.043 0.000 1.027 167 F HN -0.170 nan 8.300 nan 0.000 0.497 168 S N -1.019 114.512 115.700 -0.282 0.000 2.496 168 S HA -0.103 4.641 4.470 0.457 0.000 0.224 168 S C 1.573 176.072 174.600 -0.168 0.000 0.996 168 S CA 0.295 58.287 58.200 -0.346 0.000 0.927 168 S CB -0.676 62.245 63.200 -0.465 0.000 0.774 168 S HN 0.604 nan 8.310 nan 0.000 0.524 169 Y N 3.599 123.792 120.300 -0.177 0.000 2.096 169 Y HA -0.393 4.424 4.550 0.445 0.000 0.278 169 Y C 2.229 178.078 175.900 -0.085 0.000 1.192 169 Y CA 2.340 60.380 58.100 -0.100 0.000 1.143 169 Y CB -0.566 37.857 38.460 -0.062 0.000 0.963 169 Y HN 0.403 nan 8.280 nan 0.000 0.505 170 M N -1.177 118.439 119.600 0.026 0.000 2.144 170 M HA -0.260 4.494 4.480 0.457 0.000 0.260 170 M C 1.772 177.968 176.300 -0.174 0.000 1.067 170 M CA 2.133 57.399 55.300 -0.056 0.000 1.095 170 M CB -0.453 32.070 32.600 -0.128 0.000 1.365 170 M HN 0.213 nan 8.290 nan 0.000 0.406 171 M N 1.081 120.549 119.600 -0.220 0.000 2.117 171 M HA -0.086 4.669 4.480 0.457 0.000 0.262 171 M C 2.289 178.650 176.300 0.101 0.000 1.065 171 M CA 1.648 56.863 55.300 -0.141 0.000 1.114 171 M CB -1.339 31.286 32.600 0.042 0.000 1.361 171 M HN 0.474 nan 8.290 nan 0.000 0.408 172 L N -0.486 120.755 121.223 0.031 0.000 2.027 172 L HA -0.240 4.374 4.340 0.457 0.000 0.206 172 L C 2.690 179.596 176.870 0.060 0.000 1.074 172 L CA 1.467 56.320 54.840 0.023 0.000 0.745 172 L CB -0.769 41.129 42.059 -0.268 0.000 0.898 172 L HN 0.388 nan 8.230 nan 0.000 0.433 173 Q N 0.023 119.766 119.800 -0.096 0.000 2.084 173 Q HA -0.221 4.393 4.340 0.457 0.000 0.202 173 Q C 2.273 178.390 176.000 0.194 0.000 0.978 173 Q CA 1.758 57.595 55.803 0.057 0.000 0.844 173 Q CB -0.071 28.709 28.738 0.070 0.000 0.898 173 Q HN 0.486 nan 8.270 nan 0.000 0.426 174 A N 0.193 123.105 122.820 0.154 0.000 1.884 174 A HA -0.270 4.325 4.320 0.457 0.000 0.219 174 A C 1.939 179.685 177.584 0.269 0.000 1.197 174 A CA 1.760 53.921 52.037 0.207 0.000 0.637 174 A CB -1.341 17.725 19.000 0.110 0.000 0.827 174 A HN 0.698 nan 8.150 nan 0.000 0.450 175 Y N 1.108 121.508 120.300 0.165 0.000 2.181 175 Y HA -0.213 4.613 4.550 0.459 0.000 0.288 175 Y C 2.013 178.028 175.900 0.192 0.000 1.146 175 Y CA 1.891 60.097 58.100 0.176 0.000 1.164 175 Y CB -0.317 38.286 38.460 0.240 0.000 0.982 175 Y HN 0.386 nan 8.280 nan 0.000 0.515 176 D N -0.340 120.210 120.400 0.250 0.000 2.116 176 D HA -0.233 4.681 4.640 0.457 0.000 0.193 176 D C 2.114 178.418 176.300 0.007 0.000 0.998 176 D CA 1.402 55.535 54.000 0.221 0.000 0.836 176 D CB -0.778 40.232 40.800 0.350 0.000 0.951 176 D HN 0.319 nan 8.370 nan 0.000 0.449 177 F N 1.391 121.344 119.950 0.006 0.000 2.095 177 F HA -0.164 4.635 4.527 0.453 0.000 0.298 177 F C 2.217 177.964 175.800 -0.089 0.000 1.104 177 F CA 0.665 58.694 58.000 0.047 0.000 1.232 177 F CB -0.974 38.138 39.000 0.187 0.000 0.987 177 F HN -0.060 nan 8.300 nan 0.000 0.475 178 L N 0.872 122.067 121.223 -0.047 0.000 2.012 178 L HA -0.196 4.418 4.340 0.457 0.000 0.210 178 L C 2.591 179.316 176.870 -0.242 0.000 1.073 178 L CA 1.820 56.534 54.840 -0.211 0.000 0.748 178 L CB -0.802 41.126 42.059 -0.220 0.000 0.891 178 L HN -0.036 nan 8.230 nan 0.000 0.431 179 R N -0.493 119.718 120.500 -0.482 0.000 2.081 179 R HA -0.083 4.531 4.340 0.457 0.000 0.235 179 R C 2.294 178.280 176.300 -0.524 0.000 1.131 179 R CA 1.713 57.417 56.100 -0.660 0.000 0.960 179 R CB -0.694 28.859 30.300 -1.246 0.000 0.856 179 R HN 0.452 nan 8.270 nan 0.000 0.436 180 L N -0.845 120.115 121.223 -0.438 0.000 2.109 180 L HA -0.174 4.440 4.340 0.457 0.000 0.207 180 L C 2.369 179.183 176.870 -0.095 0.000 1.086 180 L CA 1.002 55.660 54.840 -0.303 0.000 0.760 180 L CB -0.529 41.290 42.059 -0.401 0.000 0.910 180 L HN 0.145 nan 8.230 nan 0.000 0.437 181 Y N 1.057 121.287 120.300 -0.116 0.000 2.200 181 Y HA -0.247 4.579 4.550 0.459 0.000 0.290 181 Y C 2.434 178.257 175.900 -0.129 0.000 1.137 181 Y CA 1.776 59.826 58.100 -0.084 0.000 1.163 181 Y CB 0.026 38.383 38.460 -0.171 0.000 0.988 181 Y HN 0.157 nan 8.280 nan 0.000 0.518 182 E N -0.906 119.285 120.200 -0.015 0.000 2.028 182 E HA -0.148 4.476 4.350 0.457 0.000 0.190 182 E C 2.173 178.682 176.600 -0.152 0.000 0.984 182 E CA 1.887 58.237 56.400 -0.083 0.000 0.800 182 E CB -0.217 29.439 29.700 -0.074 0.000 0.758 182 E HN 0.583 nan 8.360 nan 0.000 0.448 183 T N -1.208 113.235 114.554 -0.184 0.000 3.043 183 T HA 0.024 4.649 4.350 0.457 0.000 0.263 183 T C 1.393 176.012 174.700 -0.135 0.000 1.094 183 T CA 0.645 62.646 62.100 -0.164 0.000 1.127 183 T CB 0.208 68.951 68.868 -0.209 0.000 0.905 183 T HN -0.087 nan 8.240 nan 0.000 0.490 184 E N 0.366 120.479 120.200 -0.145 0.000 2.601 184 E HA 0.289 4.913 4.350 0.457 0.000 0.219 184 E C 1.331 177.866 176.600 -0.108 0.000 0.964 184 E CA 0.374 56.712 56.400 -0.103 0.000 1.050 184 E CB 0.651 30.302 29.700 -0.081 0.000 1.068 184 E HN 0.606 nan 8.360 nan 0.000 0.496 185 G N 2.079 110.770 108.800 -0.181 0.000 2.179 185 G HA2 -0.335 3.899 3.960 0.457 0.000 0.257 185 G HA3 -0.335 3.899 3.960 0.457 0.000 0.257 185 G C 0.572 175.369 174.900 -0.171 0.000 1.010 185 G CA 0.483 45.439 45.100 -0.239 0.000 0.736 185 G HN 0.396 nan 8.290 nan 0.000 0.513 186 C N 0.849 120.100 119.300 -0.081 0.000 2.638 186 C HA 0.513 5.247 4.460 0.457 0.000 0.410 186 C C 1.763 176.905 174.990 0.253 0.000 1.404 186 C CA -0.066 59.019 59.018 0.111 0.000 1.651 186 C CB -0.302 27.547 27.740 0.181 0.000 2.495 186 C HN 0.512 nan 8.230 nan 0.000 0.606 187 R N 3.078 123.734 120.500 0.261 0.000 2.437 187 R HA 0.289 4.903 4.340 0.457 0.000 0.257 187 R C -0.683 175.885 176.300 0.447 0.000 0.927 187 R CA -0.150 56.159 56.100 0.349 0.000 1.078 187 R CB 0.352 30.801 30.300 0.248 0.000 1.161 187 R HN 0.657 nan 8.270 nan 0.000 0.529 188 L N 0.408 121.837 121.223 0.342 0.000 2.482 188 L HA 0.359 4.973 4.340 0.457 0.000 0.263 188 L C -1.512 175.268 176.870 -0.151 0.000 0.957 188 L CA -0.479 54.467 54.840 0.177 0.000 0.836 188 L CB 2.345 44.414 42.059 0.016 0.000 1.324 188 L HN -0.116 nan 8.230 nan 0.000 0.406 189 Q N 4.679 124.253 119.800 -0.376 0.000 2.353 189 Q HA 0.753 5.367 4.340 0.457 0.000 0.268 189 Q C -1.436 174.282 176.000 -0.469 0.000 1.045 189 Q CA -0.811 54.526 55.803 -0.776 0.000 0.811 189 Q CB 2.222 30.178 28.738 -1.304 0.000 1.305 189 Q HN 0.785 nan 8.270 nan 0.000 0.447 190 I N -0.630 119.648 120.570 -0.485 0.000 2.957 190 I HA 1.013 5.457 4.170 0.457 0.000 0.310 190 I C -0.519 175.420 176.117 -0.297 0.000 1.063 190 I CA -0.725 60.400 61.300 -0.291 0.000 1.033 190 I CB 2.436 40.297 38.000 -0.230 0.000 1.230 190 I HN 0.699 nan 8.210 nan 0.000 0.447 191 G N 1.435 110.130 108.800 -0.175 0.000 2.495 191 G HA2 0.527 4.762 3.960 0.457 0.000 0.294 191 G HA3 0.527 4.762 3.960 0.457 0.000 0.294 191 G C -0.752 174.096 174.900 -0.087 0.000 1.397 191 G CA -0.351 44.646 45.100 -0.171 0.000 0.790 191 G HN 1.024 nan 8.290 nan 0.000 0.486 192 G N -0.595 108.158 108.800 -0.077 0.000 2.684 192 G HA2 0.397 4.631 3.960 0.457 0.000 0.255 192 G HA3 0.397 4.631 3.960 0.457 0.000 0.255 192 G C 1.335 176.228 174.900 -0.011 0.000 1.219 192 G CA 0.834 45.905 45.100 -0.049 0.000 0.901 192 G HN 0.897 nan 8.290 nan 0.000 0.548 193 S N 0.179 115.873 115.700 -0.011 0.000 2.374 193 S HA -0.193 4.551 4.470 0.457 0.000 0.227 193 S C 2.059 176.687 174.600 0.047 0.000 1.037 193 S CA 2.050 60.253 58.200 0.005 0.000 1.024 193 S CB -0.285 62.906 63.200 -0.016 0.000 0.861 193 S HN 0.823 nan 8.310 nan 0.000 0.456 194 D N 0.116 120.536 120.400 0.034 0.000 2.363 194 D HA -0.052 4.862 4.640 0.457 0.000 0.220 194 D C 1.421 177.759 176.300 0.063 0.000 0.994 194 D CA 0.458 54.483 54.000 0.042 0.000 0.890 194 D CB -0.332 40.476 40.800 0.013 0.000 0.906 194 D HN 0.236 nan 8.370 nan 0.000 0.530 195 Q N -0.774 119.067 119.800 0.068 0.000 2.403 195 Q HA 0.021 4.635 4.340 0.457 0.000 0.203 195 Q C 1.405 177.469 176.000 0.107 0.000 0.932 195 Q CA -0.180 55.657 55.803 0.056 0.000 0.945 195 Q CB -0.417 28.316 28.738 -0.008 0.000 1.045 195 Q HN 0.556 nan 8.270 nan 0.000 0.511 196 W N 1.435 122.724 121.300 -0.019 0.000 2.301 196 W HA -0.275 4.659 4.660 0.457 0.000 0.325 196 W C 1.667 178.199 176.519 0.022 0.000 1.250 196 W CA 2.046 59.392 57.345 0.000 0.000 1.261 196 W CB -0.518 28.941 29.460 -0.001 0.000 1.157 196 W HN 0.250 nan 8.180 nan 0.000 0.473 197 G N 0.651 109.484 108.800 0.054 0.000 2.476 197 G HA2 -0.370 3.864 3.960 0.457 0.000 0.218 197 G HA3 -0.370 3.864 3.960 0.457 0.000 0.218 197 G C 1.308 176.159 174.900 -0.081 0.000 1.164 197 G CA 1.414 46.483 45.100 -0.052 0.000 0.768 197 G HN 0.259 nan 8.290 nan 0.000 0.560 198 N N 0.539 119.224 118.700 -0.025 0.000 2.166 198 N HA -0.028 4.986 4.740 0.457 0.000 0.186 198 N C 2.217 177.731 175.510 0.005 0.000 1.019 198 N CA 0.767 53.828 53.050 0.018 0.000 0.856 198 N CB -0.228 38.307 38.487 0.080 0.000 0.993 198 N HN 0.405 nan 8.380 nan 0.000 0.426 199 I N 0.570 121.093 120.570 -0.078 0.000 2.193 199 I HA -0.224 4.220 4.170 0.457 0.000 0.240 199 I C 2.358 178.426 176.117 -0.081 0.000 1.084 199 I CA 1.459 62.705 61.300 -0.091 0.000 1.365 199 I CB -0.718 37.158 38.000 -0.207 0.000 1.064 199 I HN 0.230 nan 8.210 nan 0.000 0.410 200 T N -0.466 113.896 114.554 -0.320 0.000 2.833 200 T HA -0.121 4.503 4.350 0.457 0.000 0.269 200 T C 1.961 176.675 174.700 0.023 0.000 1.054 200 T CA 1.015 62.959 62.100 -0.260 0.000 1.135 200 T CB -0.497 68.079 68.868 -0.487 0.000 0.869 200 T HN 0.338 nan 8.240 nan 0.000 0.466 201 A N 1.910 124.795 122.820 0.108 0.000 1.877 201 A HA 0.222 4.817 4.320 0.457 0.000 0.216 201 A C 2.772 180.504 177.584 0.247 0.000 1.186 201 A CA 1.717 53.920 52.037 0.277 0.000 0.620 201 A CB -1.647 17.426 19.000 0.121 0.000 0.822 201 A HN 0.625 nan 8.150 nan 0.000 0.443 202 G N -0.329 108.582 108.800 0.186 0.000 2.422 202 G HA2 -0.152 4.083 3.960 0.457 0.000 0.218 202 G HA3 -0.152 4.083 3.960 0.457 0.000 0.218 202 G C 1.557 176.399 174.900 -0.098 0.000 1.146 202 G CA 1.039 46.253 45.100 0.190 0.000 0.769 202 G HN 0.434 nan 8.290 nan 0.000 0.547 203 L N -0.210 120.946 121.223 -0.111 0.000 2.056 203 L HA -0.015 4.599 4.340 0.457 0.000 0.207 203 L C 2.806 179.527 176.870 -0.248 0.000 1.078 203 L CA 1.221 55.901 54.840 -0.266 0.000 0.749 203 L CB -0.272 41.684 42.059 -0.173 0.000 0.901 203 L HN 0.170 nan 8.230 nan 0.000 0.433 204 E N 0.517 120.635 120.200 -0.137 0.000 2.051 204 E HA -0.236 4.388 4.350 0.457 0.000 0.192 204 E C 1.989 178.379 176.600 -0.350 0.000 0.991 204 E CA 1.175 57.435 56.400 -0.234 0.000 0.799 204 E CB -0.290 29.258 29.700 -0.254 0.000 0.748 204 E HN 0.218 nan 8.360 nan 0.000 0.449 205 L N 0.214 121.314 121.223 -0.206 0.000 2.046 205 L HA -0.087 4.528 4.340 0.457 0.000 0.208 205 L C 2.124 178.755 176.870 -0.398 0.000 1.077 205 L CA 1.539 56.213 54.840 -0.277 0.000 0.747 205 L CB -0.368 41.730 42.059 0.064 0.000 0.896 205 L HN 0.231 nan 8.230 nan 0.000 0.432 206 I N -0.957 119.353 120.570 -0.434 0.000 2.163 206 I HA -0.292 4.153 4.170 0.457 0.000 0.240 206 I C 2.714 178.533 176.117 -0.497 0.000 1.081 206 I CA 1.404 62.359 61.300 -0.575 0.000 1.353 206 I CB -0.394 37.083 38.000 -0.872 0.000 1.054 206 I HN 0.277 nan 8.210 nan 0.000 0.407 207 R N 1.641 121.880 120.500 -0.435 0.000 2.094 207 R HA -0.209 4.405 4.340 0.457 0.000 0.239 207 R C 2.209 178.307 176.300 -0.337 0.000 1.137 207 R CA 1.754 57.645 56.100 -0.347 0.000 0.943 207 R CB -0.107 30.018 30.300 -0.292 0.000 0.850 207 R HN 0.251 nan 8.270 nan 0.000 0.433 208 K N -0.902 119.254 120.400 -0.407 0.000 2.283 208 K HA -0.050 4.544 4.320 0.457 0.000 0.202 208 K C 1.532 177.841 176.600 -0.485 0.000 1.048 208 K CA 1.539 57.562 56.287 -0.440 0.000 0.948 208 K CB 0.223 32.386 32.500 -0.563 0.000 0.742 208 K HN 0.304 nan 8.250 nan 0.000 0.458 209 T N 0.290 114.553 114.554 -0.486 0.000 3.015 209 T HA 0.091 4.715 4.350 0.457 0.000 0.250 209 T C 1.426 175.986 174.700 -0.234 0.000 1.057 209 T CA 0.397 62.276 62.100 -0.368 0.000 1.066 209 T CB 0.361 69.006 68.868 -0.372 0.000 0.959 209 T HN 0.054 nan 8.240 nan 0.000 0.488 210 K N 0.377 120.627 120.400 -0.252 0.000 2.424 210 K HA 0.427 5.021 4.320 0.457 0.000 0.200 210 K C 1.259 177.765 176.600 -0.157 0.000 1.279 210 K CA 0.668 56.845 56.287 -0.184 0.000 0.918 210 K CB -0.086 32.293 32.500 -0.201 0.000 1.287 210 K HN 0.364 nan 8.250 nan 0.000 0.502 215 A N -0.042 122.449 122.820 -0.549 0.000 2.469 215 A HA 0.962 5.556 4.320 0.457 0.000 0.299 215 A C -1.207 175.934 177.584 -0.738 0.000 1.098 215 A CA -0.639 51.143 52.037 -0.425 0.000 0.737 215 A CB 1.093 19.963 19.000 -0.217 0.000 1.312 215 A HN 0.590 nan 8.150 nan 0.000 0.414 216 F N -0.494 119.568 119.950 0.186 0.000 2.640 216 F HA 0.785 5.587 4.527 0.458 0.000 0.324 216 F C 0.744 176.649 175.800 0.175 0.000 1.077 216 F CA -0.484 57.604 58.000 0.147 0.000 0.965 216 F CB 2.402 41.467 39.000 0.109 0.000 1.351 216 F HN 0.816 nan 8.300 nan 0.000 0.487 217 G N 0.699 109.679 108.800 0.301 0.000 2.620 217 G HA2 0.679 4.913 3.960 0.457 0.000 0.301 217 G HA3 0.679 4.913 3.960 0.457 0.000 0.301 217 G C -2.459 172.572 174.900 0.219 0.000 1.347 217 G CA -0.736 44.444 45.100 0.134 0.000 0.971 217 G HN 0.758 nan 8.290 nan 0.000 0.488 218 L N 1.443 122.755 121.223 0.148 0.000 2.455 218 L HA 0.834 5.448 4.340 0.457 0.000 0.264 218 L C -0.156 176.796 176.870 0.135 0.000 0.968 218 L CA -0.564 54.388 54.840 0.185 0.000 0.827 218 L CB 2.587 44.729 42.059 0.138 0.000 1.317 218 L HN 0.791 nan 8.230 nan 0.000 0.407 219 T N 2.245 116.897 114.554 0.163 0.000 2.887 219 T HA 0.643 5.268 4.350 0.457 0.000 0.288 219 T C -0.330 174.369 174.700 -0.001 0.000 1.021 219 T CA -0.828 61.325 62.100 0.088 0.000 1.000 219 T CB 1.595 70.564 68.868 0.168 0.000 1.034 219 T HN 0.353 nan 8.240 nan 0.000 0.467 220 I N 3.207 123.746 120.570 -0.051 0.000 2.428 220 I HA 0.417 4.861 4.170 0.457 0.000 0.296 220 I C -2.125 173.914 176.117 -0.130 0.000 0.985 220 I CA -2.830 58.393 61.300 -0.129 0.000 1.260 220 I CB 1.162 39.062 38.000 -0.167 0.000 1.389 220 I HN 0.506 nan 8.210 nan 0.000 0.484 221 P HA 0.167 nan 4.420 nan 0.000 0.276 221 P C -0.297 176.942 177.300 -0.103 0.000 1.244 221 P CA -0.618 62.411 63.100 -0.117 0.000 0.801 221 P CB 1.392 33.030 31.700 -0.103 0.000 1.006 222 L N 2.016 123.214 121.223 -0.042 0.000 2.490 222 L HA 0.051 4.665 4.340 0.457 0.000 0.274 222 L C -0.142 176.745 176.870 0.028 0.000 1.201 222 L CA -0.254 54.585 54.840 -0.002 0.000 0.869 222 L CB 0.577 42.645 42.059 0.015 0.000 1.123 222 L HN 0.102 nan 8.230 nan 0.000 0.484 223 V N 4.070 124.002 119.914 0.030 0.000 2.470 223 V HA 0.118 4.512 4.120 0.457 0.000 0.276 223 V C 0.730 176.892 176.094 0.113 0.000 1.040 223 V CA -0.290 62.031 62.300 0.036 0.000 1.008 223 V CB 0.724 32.314 31.823 -0.389 0.000 0.990 223 V HN 0.914 nan 8.190 nan 0.000 0.477 224 T N 2.990 117.639 114.554 0.158 0.000 2.944 224 T HA 0.638 5.263 4.350 0.457 0.000 0.284 224 T C -0.525 174.303 174.700 0.213 0.000 1.010 224 T CA -1.022 61.170 62.100 0.154 0.000 1.025 224 T CB 1.733 70.648 68.868 0.078 0.000 1.079 224 T HN 0.565 nan 8.240 nan 0.000 0.516 225 K N 0.300 120.797 120.400 0.160 0.000 2.259 225 K HA 0.647 5.241 4.320 0.457 0.000 0.252 225 K C 0.991 177.605 176.600 0.023 0.000 0.936 225 K CA -0.986 55.372 56.287 0.118 0.000 0.810 225 K CB 1.974 34.563 32.500 0.148 0.000 1.143 225 K HN 0.659 nan 8.250 nan 0.000 0.427 226 A N 1.851 124.652 122.820 -0.033 0.000 1.969 226 A HA -0.170 4.424 4.320 0.457 0.000 0.218 226 A C 1.475 179.043 177.584 -0.028 0.000 1.169 226 A CA 1.951 53.960 52.037 -0.046 0.000 0.635 226 A CB -0.425 18.529 19.000 -0.076 0.000 0.810 226 A HN 0.897 nan 8.150 nan 0.000 0.445 227 D N -1.406 118.982 120.400 -0.020 0.000 2.378 227 D HA 0.175 5.090 4.640 0.457 0.000 0.227 227 D C 1.202 177.500 176.300 -0.003 0.000 1.012 227 D CA 1.023 55.014 54.000 -0.015 0.000 0.905 227 D CB -0.802 39.988 40.800 -0.017 0.000 0.895 227 D HN 0.829 nan 8.370 nan 0.000 0.532 228 G N 0.111 108.916 108.800 0.008 0.000 2.148 228 G HA2 -0.277 3.957 3.960 0.457 0.000 0.254 228 G HA3 -0.277 3.957 3.960 0.457 0.000 0.254 228 G C 0.478 175.390 174.900 0.020 0.000 0.981 228 G CA 0.866 45.975 45.100 0.014 0.000 0.670 228 G HN 0.834 nan 8.290 nan 0.000 0.528 229 T N -2.831 111.740 114.554 0.028 0.000 2.862 229 T HA 0.648 5.272 4.350 0.457 0.000 0.276 229 T C 0.150 174.883 174.700 0.054 0.000 0.974 229 T CA 0.216 62.331 62.100 0.025 0.000 0.966 229 T CB 1.897 70.770 68.868 0.008 0.000 1.072 229 T HN 0.678 nan 8.240 nan 0.000 0.538 230 K N 1.348 121.768 120.400 0.033 0.000 2.316 230 K HA 0.266 4.860 4.320 0.457 0.000 0.289 230 K C -0.313 176.326 176.600 0.065 0.000 1.070 230 K CA -0.780 55.534 56.287 0.046 0.000 0.928 230 K CB -1.127 31.367 32.500 -0.010 0.000 1.039 230 K HN 0.555 nan 8.250 nan 0.000 0.480 231 F N 3.240 123.204 119.950 0.023 0.000 2.623 231 F HA 0.310 5.110 4.527 0.456 0.000 0.383 231 F C 1.490 177.263 175.800 -0.045 0.000 1.077 231 F CA 1.691 59.716 58.000 0.041 0.000 1.268 231 F CB 0.152 39.200 39.000 0.079 0.000 1.053 231 F HN 0.907 nan 8.300 nan 0.000 0.571 232 G N 2.644 110.881 108.800 -0.938 0.000 2.184 232 G HA2 -0.260 3.974 3.960 0.457 0.000 0.264 232 G HA3 -0.260 3.974 3.960 0.457 0.000 0.264 232 G C 0.236 174.800 174.900 -0.559 0.000 0.975 232 G CA 0.325 44.840 45.100 -0.975 0.000 0.642 232 G HN 1.146 nan 8.290 nan 0.000 0.536 233 K N 0.974 121.178 120.400 -0.328 0.000 2.183 233 K HA 0.692 5.286 4.320 0.457 0.000 0.272 233 K C 0.518 177.013 176.600 -0.174 0.000 1.113 233 K CA 0.724 56.872 56.287 -0.232 0.000 0.949 233 K CB 0.111 32.523 32.500 -0.147 0.000 1.365 233 K HN 0.458 nan 8.250 nan 0.000 0.420 234 T N 1.341 115.770 114.554 -0.208 0.000 2.912 234 T HA 0.472 5.096 4.350 0.457 0.000 0.280 234 T C 1.900 176.533 174.700 -0.111 0.000 0.989 234 T CA 0.225 62.241 62.100 -0.140 0.000 0.995 234 T CB 1.547 70.305 68.868 -0.182 0.000 1.077 234 T HN 0.727 nan 8.240 nan 0.000 0.531 235 E N 0.339 120.494 120.200 -0.074 0.000 2.216 235 E HA 0.067 4.691 4.350 0.457 0.000 0.192 235 E C 2.433 179.003 176.600 -0.050 0.000 0.988 235 E CA 1.396 57.764 56.400 -0.054 0.000 0.834 235 E CB -1.235 28.443 29.700 -0.037 0.000 0.772 235 E HN 0.787 nan 8.360 nan 0.000 0.479 236 S N -0.488 115.177 115.700 -0.058 0.000 2.428 236 S HA 0.432 5.176 4.470 0.457 0.000 0.230 236 S C 1.691 176.256 174.600 -0.058 0.000 1.014 236 S CA 1.612 59.785 58.200 -0.045 0.000 0.957 236 S CB -0.198 62.976 63.200 -0.043 0.000 0.784 236 S HN 1.659 nan 8.310 nan 0.000 0.499 237 G N -0.937 107.794 108.800 -0.114 0.000 2.396 237 G HA2 0.079 4.313 3.960 0.457 0.000 0.254 237 G HA3 0.079 4.313 3.960 0.457 0.000 0.254 237 G C -0.296 174.434 174.900 -0.284 0.000 1.248 237 G CA -0.337 44.678 45.100 -0.141 0.000 1.033 237 G HN 0.588 nan 8.290 nan 0.000 0.502 238 T N 1.333 115.640 114.554 -0.412 0.000 2.946 238 T HA 0.385 5.009 4.350 0.457 0.000 0.311 238 T C 0.858 175.080 174.700 -0.797 0.000 1.063 238 T CA 0.255 61.861 62.100 -0.823 0.000 1.139 238 T CB 0.318 68.316 68.868 -1.450 0.000 0.994 238 T HN 0.516 nan 8.240 nan 0.000 0.547 239 I N 3.593 123.680 120.570 -0.804 0.000 2.282 239 I HA 0.224 4.668 4.170 0.457 0.000 0.290 239 I C -0.013 175.921 176.117 -0.305 0.000 1.090 239 I CA -0.864 60.107 61.300 -0.548 0.000 1.231 239 I CB -0.387 37.043 38.000 -0.950 0.000 1.434 239 I HN 0.685 nan 8.210 nan 0.000 0.487 240 W N 5.647 126.983 121.300 0.059 0.000 2.183 240 W HA 0.315 5.248 4.660 0.455 0.000 0.348 240 W C 1.236 177.878 176.519 0.205 0.000 1.257 240 W CA -0.671 56.755 57.345 0.135 0.000 1.324 240 W CB 0.641 30.146 29.460 0.075 0.000 1.144 240 W HN 0.309 nan 8.180 nan 0.000 0.622 241 L N 0.878 122.355 121.223 0.423 0.000 2.592 241 L HA 0.068 4.682 4.340 0.457 0.000 0.227 241 L C 0.382 177.370 176.870 0.197 0.000 1.127 241 L CA 0.229 55.203 54.840 0.223 0.000 0.884 241 L CB -0.501 41.675 42.059 0.196 0.000 1.065 241 L HN 0.364 nan 8.230 nan 0.000 0.457 242 D N 1.527 122.074 120.400 0.243 0.000 2.280 242 D HA 0.021 4.935 4.640 0.457 0.000 0.243 242 D C 1.090 177.494 176.300 0.174 0.000 1.129 242 D CA -0.289 53.794 54.000 0.139 0.000 0.848 242 D CB 1.448 42.264 40.800 0.027 0.000 1.107 242 D HN 0.112 nan 8.370 nan 0.000 0.471 243 K N 2.997 123.487 120.400 0.150 0.000 2.515 243 K HA -0.056 4.538 4.320 0.457 0.000 0.196 243 K C 0.620 177.233 176.600 0.022 0.000 1.038 243 K CA 0.930 57.242 56.287 0.042 0.000 0.967 243 K CB 0.194 32.653 32.500 -0.069 0.000 0.780 243 K HN 0.415 nan 8.250 nan 0.000 0.483 244 E N 0.610 120.824 120.200 0.023 0.000 2.447 244 E HA 0.026 4.651 4.350 0.457 0.000 0.195 244 E C 1.103 177.701 176.600 -0.004 0.000 1.028 244 E CA 0.242 56.643 56.400 0.002 0.000 0.876 244 E CB 0.439 30.128 29.700 -0.019 0.000 0.885 244 E HN 0.377 nan 8.360 nan 0.000 0.500 245 K N -0.268 120.139 120.400 0.011 0.000 2.262 245 K HA 0.114 4.709 4.320 0.457 0.000 0.200 245 K C 0.387 177.083 176.600 0.159 0.000 1.058 245 K CA 0.675 56.960 56.287 -0.003 0.000 0.974 245 K CB 0.896 33.253 32.500 -0.239 0.000 0.910 245 K HN -0.187 nan 8.250 nan 0.000 0.484 246 T N 2.150 116.834 114.554 0.216 0.000 2.930 246 T HA 0.143 4.767 4.350 0.457 0.000 0.313 246 T C -0.556 174.244 174.700 0.167 0.000 1.019 246 T CA -0.623 61.618 62.100 0.236 0.000 1.004 246 T CB 1.464 70.528 68.868 0.327 0.000 0.987 246 T HN 0.197 nan 8.240 nan 0.000 0.456 247 S N 3.699 119.473 115.700 0.123 0.000 2.573 247 S HA 0.179 4.923 4.470 0.457 0.000 0.277 247 S C -1.724 172.909 174.600 0.056 0.000 1.346 247 S CA -0.865 57.373 58.200 0.063 0.000 1.034 247 S CB 0.612 63.888 63.200 0.126 0.000 0.879 247 S HN 0.271 nan 8.310 nan 0.000 0.528 248 P HA -0.130 nan 4.420 nan 0.000 0.218 248 P C 1.147 178.602 177.300 0.258 0.000 1.148 248 P CA 1.035 64.081 63.100 -0.089 0.000 0.822 248 P CB -0.155 31.413 31.700 -0.220 0.000 0.784 249 Y N 1.371 121.744 120.300 0.123 0.000 2.114 249 Y HA -0.189 4.636 4.550 0.457 0.000 0.284 249 Y C 1.999 178.062 175.900 0.271 0.000 1.143 249 Y CA 1.623 59.821 58.100 0.163 0.000 1.135 249 Y CB -0.912 37.594 38.460 0.078 0.000 0.980 249 Y HN -0.020 nan 8.280 nan 0.000 0.499 250 E N -0.712 119.421 120.200 -0.112 0.000 2.106 250 E HA -0.189 4.435 4.350 0.457 0.000 0.192 250 E C 2.028 178.675 176.600 0.078 0.000 0.984 250 E CA 1.209 57.530 56.400 -0.132 0.000 0.806 250 E CB -0.480 29.236 29.700 0.026 0.000 0.750 250 E HN 0.517 nan 8.360 nan 0.000 0.458 251 F N 0.751 120.771 119.950 0.116 0.000 2.069 251 F HA -0.291 4.510 4.527 0.456 0.000 0.298 251 F C 2.288 178.329 175.800 0.402 0.000 1.113 251 F CA 1.712 59.873 58.000 0.268 0.000 1.214 251 F CB -0.504 38.768 39.000 0.454 0.000 0.978 251 F HN 0.017 nan 8.300 nan 0.000 0.474 252 Y N 1.021 121.568 120.300 0.412 0.000 2.114 252 Y HA -0.314 4.510 4.550 0.457 0.000 0.282 252 Y C 2.598 178.586 175.900 0.147 0.000 1.165 252 Y CA 2.250 60.545 58.100 0.325 0.000 1.148 252 Y CB -0.656 37.971 38.460 0.279 0.000 0.972 252 Y HN 0.113 nan 8.280 nan 0.000 0.504 253 Q N -0.315 119.515 119.800 0.049 0.000 2.061 253 Q HA -0.237 4.378 4.340 0.457 0.000 0.204 253 Q C 2.284 178.180 176.000 -0.173 0.000 0.984 253 Q CA 2.023 57.760 55.803 -0.110 0.000 0.846 253 Q CB -1.087 27.514 28.738 -0.229 0.000 0.902 253 Q HN 0.662 nan 8.270 nan 0.000 0.421 254 F N -0.194 119.567 119.950 -0.314 0.000 2.065 254 F HA -0.270 4.532 4.527 0.457 0.000 0.298 254 F C 1.763 177.264 175.800 -0.499 0.000 1.112 254 F CA 1.809 59.517 58.000 -0.485 0.000 1.212 254 F CB -0.597 37.977 39.000 -0.709 0.000 0.975 254 F HN 0.069 nan 8.300 nan 0.000 0.476 255 W N -0.028 121.003 121.300 -0.449 0.000 2.418 255 W HA -0.060 4.873 4.660 0.456 0.000 0.292 255 W C 2.344 178.631 176.519 -0.386 0.000 1.213 255 W CA 0.726 57.799 57.345 -0.453 0.000 1.283 255 W CB -0.625 28.667 29.460 -0.279 0.000 1.119 255 W HN 0.037 nan 8.180 nan 0.000 0.542 256 I N 1.018 121.466 120.570 -0.204 0.000 2.361 256 I HA -0.281 4.163 4.170 0.457 0.000 0.251 256 I C 1.080 177.092 176.117 -0.175 0.000 1.133 256 I CA 1.601 62.768 61.300 -0.222 0.000 1.413 256 I CB -0.331 37.474 38.000 -0.326 0.000 1.073 256 I HN -0.003 nan 8.210 nan 0.000 0.424 257 N N -0.534 118.024 118.700 -0.236 0.000 2.421 257 N HA 0.015 5.029 4.740 0.457 0.000 0.201 257 N C -0.153 175.206 175.510 -0.251 0.000 1.198 257 N CA -0.075 52.841 53.050 -0.222 0.000 0.838 257 N CB 0.027 38.375 38.487 -0.231 0.000 1.011 257 N HN 0.222 nan 8.380 nan 0.000 0.463 258 T N 0.772 115.189 114.554 -0.229 0.000 2.916 258 T HA -0.063 4.561 4.350 0.457 0.000 0.303 258 T C 0.116 174.722 174.700 -0.157 0.000 1.025 258 T CA -0.068 61.923 62.100 -0.182 0.000 1.142 258 T CB 0.839 69.676 68.868 -0.051 0.000 0.947 258 T HN 0.116 nan 8.240 nan 0.000 0.544 259 D N 1.683 121.982 120.400 -0.168 0.000 2.382 259 D HA 0.013 4.927 4.640 0.457 0.000 0.245 259 D C 0.905 177.108 176.300 -0.160 0.000 1.120 259 D CA -0.559 53.355 54.000 -0.144 0.000 0.890 259 D CB 0.836 41.559 40.800 -0.130 0.000 1.201 259 D HN 0.359 nan 8.370 nan 0.000 0.433 260 D N 2.734 123.061 120.400 -0.122 0.000 2.172 260 D HA -0.179 4.736 4.640 0.457 0.000 0.196 260 D C 1.881 178.098 176.300 -0.138 0.000 0.999 260 D CA 1.164 55.097 54.000 -0.111 0.000 0.856 260 D CB 0.112 40.865 40.800 -0.079 0.000 0.934 260 D HN 0.414 nan 8.370 nan 0.000 0.453 261 R N 0.286 120.698 120.500 -0.146 0.000 2.115 261 R HA -0.043 4.571 4.340 0.457 0.000 0.230 261 R C 1.422 177.578 176.300 -0.240 0.000 1.111 261 R CA 1.105 57.111 56.100 -0.158 0.000 0.976 261 R CB 0.077 30.299 30.300 -0.129 0.000 0.870 261 R HN 0.220 nan 8.270 nan 0.000 0.445 262 D N -0.816 119.375 120.400 -0.348 0.000 2.380 262 D HA -0.021 4.893 4.640 0.457 0.000 0.212 262 D C 1.757 177.633 176.300 -0.708 0.000 1.021 262 D CA 0.277 53.889 54.000 -0.647 0.000 0.884 262 D CB -0.273 39.947 40.800 -0.966 0.000 1.001 262 D HN -0.053 nan 8.370 nan 0.000 0.506 263 V N 2.096 121.760 119.914 -0.418 0.000 2.252 263 V HA -0.282 4.112 4.120 0.457 0.000 0.255 263 V C 2.186 178.182 176.094 -0.164 0.000 1.071 263 V CA 1.531 63.697 62.300 -0.224 0.000 1.050 263 V CB -0.286 31.467 31.823 -0.117 0.000 0.654 263 V HN 0.138 nan 8.190 nan 0.000 0.448 264 I N -0.258 120.204 120.570 -0.181 0.000 2.394 264 I HA -0.174 4.271 4.170 0.457 0.000 0.251 264 I C 2.543 178.529 176.117 -0.218 0.000 1.136 264 I CA 1.978 63.189 61.300 -0.148 0.000 1.425 264 I CB -1.459 36.469 38.000 -0.119 0.000 1.079 264 I HN 0.418 nan 8.210 nan 0.000 0.425 265 R N 0.301 120.610 120.500 -0.317 0.000 2.115 265 R HA -0.184 4.431 4.340 0.457 0.000 0.230 265 R C 2.275 178.316 176.300 -0.431 0.000 1.111 265 R CA 1.336 57.156 56.100 -0.467 0.000 0.976 265 R CB -0.130 29.850 30.300 -0.532 0.000 0.870 265 R HN 0.169 nan 8.270 nan 0.000 0.445 266 Y N 0.806 120.921 120.300 -0.309 0.000 2.337 266 Y HA -0.034 4.790 4.550 0.457 0.000 0.293 266 Y C 2.069 178.011 175.900 0.071 0.000 1.123 266 Y CA 0.296 58.401 58.100 0.008 0.000 1.201 266 Y CB -0.519 38.116 38.460 0.293 0.000 1.011 266 Y HN 0.045 nan 8.280 nan 0.000 0.545 267 L N -0.151 121.147 121.223 0.125 0.000 2.056 267 L HA -0.219 4.396 4.340 0.457 0.000 0.207 267 L C 2.313 179.191 176.870 0.014 0.000 1.078 267 L CA 1.454 56.338 54.840 0.072 0.000 0.749 267 L CB -0.413 41.671 42.059 0.042 0.000 0.901 267 L HN 0.089 nan 8.230 nan 0.000 0.433 268 K N -1.046 119.309 120.400 -0.075 0.000 2.097 268 K HA -0.161 4.433 4.320 0.457 0.000 0.205 268 K C 2.151 178.712 176.600 -0.065 0.000 1.050 268 K CA 1.227 57.435 56.287 -0.131 0.000 0.938 268 K CB -0.184 32.115 32.500 -0.334 0.000 0.718 268 K HN 0.148 nan 8.250 nan 0.000 0.442 269 Y N -0.096 119.986 120.300 -0.364 0.000 2.153 269 Y HA -0.092 4.733 4.550 0.458 0.000 0.289 269 Y C 1.981 177.431 175.900 -0.749 0.000 1.127 269 Y CA 0.795 58.498 58.100 -0.661 0.000 1.131 269 Y CB -0.584 37.203 38.460 -1.122 0.000 0.995 269 Y HN -0.051 nan 8.280 nan 0.000 0.505 270 F N -0.686 119.288 119.950 0.040 0.000 2.746 270 F HA 0.152 4.952 4.527 0.456 0.000 0.297 270 F C 1.161 176.915 175.800 -0.076 0.000 1.113 270 F CA 0.303 58.270 58.000 -0.055 0.000 1.367 270 F CB -0.482 38.425 39.000 -0.154 0.000 1.111 270 F HN -0.130 nan 8.300 nan 0.000 0.590 271 T N -3.668 110.897 114.554 0.018 0.000 2.926 271 T HA 0.415 5.039 4.350 0.457 0.000 0.289 271 T C -0.136 174.483 174.700 -0.136 0.000 1.054 271 T CA -0.451 61.684 62.100 0.058 0.000 1.015 271 T CB 1.275 70.207 68.868 0.107 0.000 1.167 271 T HN -0.073 nan 8.240 nan 0.000 0.526 272 F N 0.534 120.536 119.950 0.087 0.000 2.639 272 F HA 0.433 5.234 4.527 0.457 0.000 0.300 272 F C 0.555 176.401 175.800 0.076 0.000 1.109 272 F CA -0.713 57.335 58.000 0.080 0.000 1.335 272 F CB 0.013 39.057 39.000 0.074 0.000 1.014 272 F HN 0.231 nan 8.300 nan 0.000 0.537 273 L N 0.628 121.952 121.223 0.170 0.000 2.426 273 L HA 0.173 4.787 4.340 0.457 0.000 0.271 273 L C 1.114 178.057 176.870 0.122 0.000 1.169 273 L CA -0.432 54.488 54.840 0.133 0.000 0.836 273 L CB 0.592 42.720 42.059 0.116 0.000 1.112 273 L HN 0.203 nan 8.230 nan 0.000 0.465 274 S N 1.868 117.621 115.700 0.088 0.000 2.626 274 S HA 0.083 4.827 4.470 0.457 0.000 0.257 274 S C 0.894 175.516 174.600 0.036 0.000 1.288 274 S CA -0.511 57.712 58.200 0.039 0.000 0.980 274 S CB 1.155 64.351 63.200 -0.008 0.000 0.975 274 S HN 0.695 nan 8.310 nan 0.000 0.577 275 K N 0.313 120.634 120.400 -0.133 0.000 2.057 275 K HA -0.099 4.495 4.320 0.457 0.000 0.206 275 K C 2.243 178.763 176.600 -0.133 0.000 1.050 275 K CA 1.517 57.578 56.287 -0.376 0.000 0.935 275 K CB -0.372 31.583 32.500 -0.908 0.000 0.715 275 K HN 0.650 nan 8.250 nan 0.000 0.439 276 E N 0.461 120.592 120.200 -0.116 0.000 2.150 276 E HA -0.148 4.476 4.350 0.457 0.000 0.193 276 E C 1.783 178.385 176.600 0.003 0.000 0.985 276 E CA 1.452 57.819 56.400 -0.054 0.000 0.814 276 E CB -0.212 29.452 29.700 -0.059 0.000 0.752 276 E HN 0.536 nan 8.360 nan 0.000 0.466 277 E N -0.009 120.205 120.200 0.024 0.000 2.046 277 E HA -0.030 4.594 4.350 0.457 0.000 0.190 277 E C 2.228 178.872 176.600 0.075 0.000 0.982 277 E CA 1.004 57.432 56.400 0.048 0.000 0.800 277 E CB -0.221 29.513 29.700 0.057 0.000 0.756 277 E HN 0.333 nan 8.360 nan 0.000 0.449 278 I N 1.471 122.113 120.570 0.120 0.000 2.226 278 I HA -0.274 4.170 4.170 0.457 0.000 0.245 278 I C 2.235 178.436 176.117 0.141 0.000 1.100 278 I CA 1.320 62.717 61.300 0.161 0.000 1.374 278 I CB -0.156 38.018 38.000 0.290 0.000 1.057 278 I HN 0.091 nan 8.210 nan 0.000 0.413 279 E N 0.726 121.011 120.200 0.142 0.000 2.051 279 E HA -0.238 4.386 4.350 0.457 0.000 0.192 279 E C 2.384 179.020 176.600 0.060 0.000 0.991 279 E CA 1.302 57.767 56.400 0.108 0.000 0.799 279 E CB -0.258 29.489 29.700 0.078 0.000 0.748 279 E HN 0.526 nan 8.360 nan 0.000 0.449 280 A N 1.178 124.025 122.820 0.045 0.000 1.917 280 A HA -0.212 4.382 4.320 0.457 0.000 0.219 280 A C 2.188 179.791 177.584 0.031 0.000 1.182 280 A CA 1.295 53.350 52.037 0.031 0.000 0.633 280 A CB -0.753 18.263 19.000 0.027 0.000 0.819 280 A HN 0.181 nan 8.150 nan 0.000 0.448 281 L N -1.107 120.139 121.223 0.038 0.000 2.191 281 L HA -0.188 4.426 4.340 0.457 0.000 0.212 281 L C 2.584 179.465 176.870 0.019 0.000 1.103 281 L CA 1.663 56.520 54.840 0.030 0.000 0.769 281 L CB -0.304 41.777 42.059 0.037 0.000 0.908 281 L HN 0.628 nan 8.230 nan 0.000 0.438 282 E N -0.324 119.890 120.200 0.025 0.000 2.072 282 E HA -0.264 4.360 4.350 0.457 0.000 0.191 282 E C 2.150 178.753 176.600 0.006 0.000 0.985 282 E CA 1.143 57.551 56.400 0.012 0.000 0.801 282 E CB 0.175 29.891 29.700 0.026 0.000 0.750 282 E HN 0.394 nan 8.360 nan 0.000 0.452 283 Q N -0.177 119.631 119.800 0.013 0.000 2.083 283 Q HA -0.089 4.525 4.340 0.457 0.000 0.198 283 Q C 2.283 178.287 176.000 0.006 0.000 0.969 283 Q CA 2.150 57.958 55.803 0.009 0.000 0.838 283 Q CB -0.259 28.486 28.738 0.012 0.000 0.900 283 Q HN 0.479 nan 8.270 nan 0.000 0.436 284 E N 0.640 120.845 120.200 0.008 0.000 2.150 284 E HA -0.116 4.508 4.350 0.457 0.000 0.193 284 E C 1.750 178.350 176.600 0.001 0.000 0.985 284 E CA 1.247 57.651 56.400 0.007 0.000 0.814 284 E CB -0.784 28.923 29.700 0.012 0.000 0.752 284 E HN 0.324 nan 8.360 nan 0.000 0.466 285 L N 0.099 121.320 121.223 -0.004 0.000 2.141 285 L HA 0.031 4.646 4.340 0.457 0.000 0.209 285 L C 2.509 179.369 176.870 -0.016 0.000 1.094 285 L CA 2.406 57.238 54.840 -0.013 0.000 0.763 285 L CB -0.221 41.825 42.059 -0.022 0.000 0.908 285 L HN 0.340 nan 8.230 nan 0.000 0.437 286 R N -0.822 119.671 120.500 -0.012 0.000 2.057 286 R HA -0.121 4.493 4.340 0.457 0.000 0.229 286 R C 2.096 178.391 176.300 -0.009 0.000 1.136 286 R CA 1.638 57.730 56.100 -0.012 0.000 0.952 286 R CB -0.144 30.151 30.300 -0.008 0.000 0.848 286 R HN 0.394 nan 8.270 nan 0.000 0.430 287 E N -0.840 119.357 120.200 -0.005 0.000 2.158 287 E HA 0.090 4.714 4.350 0.457 0.000 0.191 287 E C 0.334 176.933 176.600 -0.003 0.000 0.982 287 E CA 0.808 57.206 56.400 -0.003 0.000 0.823 287 E CB 0.692 30.392 29.700 0.000 0.000 0.766 287 E HN 0.545 nan 8.360 nan 0.000 0.468 288 A N 0.936 123.754 122.820 -0.003 0.000 3.370 288 A HA 0.402 4.996 4.320 0.457 0.000 0.295 288 A C -2.082 175.499 177.584 -0.004 0.000 1.030 288 A CA -0.964 51.072 52.037 -0.002 0.000 0.883 288 A CB 0.601 19.603 19.000 0.003 0.000 1.191 288 A HN 0.117 nan 8.150 nan 0.000 0.507 289 P HA 0.079 nan 4.420 nan 0.000 0.242 289 P C 0.859 178.151 177.300 -0.013 0.000 1.197 289 P CA 1.517 64.608 63.100 -0.014 0.000 0.765 289 P CB 0.315 32.002 31.700 -0.021 0.000 0.936 290 E N 0.441 120.637 120.200 -0.007 0.000 2.447 290 E HA 0.004 4.628 4.350 0.457 0.000 0.195 290 E C 1.998 178.598 176.600 0.001 0.000 1.028 290 E CA 0.361 56.758 56.400 -0.005 0.000 0.876 290 E CB -0.725 28.974 29.700 -0.003 0.000 0.885 290 E HN 0.060 nan 8.360 nan 0.000 0.500 291 K N -0.374 120.029 120.400 0.004 0.000 2.097 291 K HA 0.011 4.605 4.320 0.457 0.000 0.205 291 K C 0.990 177.598 176.600 0.012 0.000 1.050 291 K CA 0.594 56.888 56.287 0.011 0.000 0.938 291 K CB -0.273 32.234 32.500 0.012 0.000 0.718 291 K HN 0.540 nan 8.250 nan 0.000 0.442 292 R N -2.038 118.464 120.500 0.004 0.000 3.532 292 R HA -0.209 4.405 4.340 0.457 0.000 0.284 292 R C 1.053 177.358 176.300 0.008 0.000 1.140 292 R CA 0.493 56.593 56.100 -0.001 0.000 0.768 292 R CB -2.317 27.981 30.300 -0.002 0.000 1.252 292 R HN 0.453 nan 8.270 nan 0.000 0.454 293 A N 0.233 123.061 122.820 0.013 0.000 1.933 293 A HA -0.007 4.588 4.320 0.457 0.000 0.218 293 A C 2.235 179.832 177.584 0.022 0.000 1.175 293 A CA 1.791 53.841 52.037 0.022 0.000 0.628 293 A CB -0.236 18.777 19.000 0.022 0.000 0.814 293 A HN 0.592 nan 8.150 nan 0.000 0.444 294 A N -0.942 121.885 122.820 0.011 0.000 1.873 294 A HA -0.152 4.442 4.320 0.457 0.000 0.215 294 A C 2.108 179.698 177.584 0.011 0.000 1.186 294 A CA 1.843 53.886 52.037 0.010 0.000 0.616 294 A CB -0.516 18.480 19.000 -0.007 0.000 0.823 294 A HN 0.513 nan 8.150 nan 0.000 0.442 295 Q N -0.236 119.562 119.800 -0.004 0.000 2.084 295 Q HA -0.115 4.499 4.340 0.457 0.000 0.202 295 Q C 2.364 178.353 176.000 -0.018 0.000 0.978 295 Q CA 2.225 58.019 55.803 -0.014 0.000 0.844 295 Q CB -0.222 28.492 28.738 -0.039 0.000 0.898 295 Q HN 0.522 nan 8.270 nan 0.000 0.426 296 K N -0.650 119.752 120.400 0.004 0.000 2.057 296 K HA -0.046 4.548 4.320 0.457 0.000 0.206 296 K C 2.374 179.007 176.600 0.054 0.000 1.050 296 K CA 1.488 57.794 56.287 0.030 0.000 0.935 296 K CB -1.090 31.459 32.500 0.082 0.000 0.715 296 K HN 0.455 nan 8.250 nan 0.000 0.439 297 T N 1.787 116.372 114.554 0.052 0.000 2.720 297 T HA -0.134 4.490 4.350 0.457 0.000 0.268 297 T C 1.807 176.536 174.700 0.048 0.000 1.037 297 T CA 1.557 63.693 62.100 0.061 0.000 1.144 297 T CB -0.398 68.503 68.868 0.056 0.000 0.864 297 T HN 0.162 nan 8.240 nan 0.000 0.444 298 L N 1.673 122.911 121.223 0.025 0.000 1.994 298 L HA 0.078 4.692 4.340 0.457 0.000 0.208 298 L C 2.700 179.516 176.870 -0.089 0.000 1.071 298 L CA 2.076 56.906 54.840 -0.016 0.000 0.745 298 L CB -1.244 40.838 42.059 0.039 0.000 0.892 298 L HN 0.224 nan 8.230 nan 0.000 0.431 299 A N -0.633 122.159 122.820 -0.046 0.000 1.892 299 A HA -0.297 4.297 4.320 0.457 0.000 0.218 299 A C 2.174 179.823 177.584 0.109 0.000 1.188 299 A CA 2.271 54.267 52.037 -0.069 0.000 0.631 299 A CB -0.822 17.950 19.000 -0.380 0.000 0.822 299 A HN 0.672 nan 8.150 nan 0.000 0.447 300 E N -0.867 119.439 120.200 0.176 0.000 2.072 300 E HA -0.146 4.479 4.350 0.457 0.000 0.190 300 E C 2.139 178.846 176.600 0.178 0.000 0.982 300 E CA 0.957 57.507 56.400 0.251 0.000 0.803 300 E CB -0.118 29.708 29.700 0.210 0.000 0.755 300 E HN 0.509 nan 8.360 nan 0.000 0.453 301 E N 0.456 120.723 120.200 0.113 0.000 2.031 301 E HA -0.154 4.470 4.350 0.457 0.000 0.193 301 E C 2.347 179.009 176.600 0.104 0.000 0.994 301 E CA 1.071 57.534 56.400 0.106 0.000 0.800 301 E CB -0.287 29.465 29.700 0.088 0.000 0.752 301 E HN 0.135 nan 8.360 nan 0.000 0.447 302 V N 1.069 120.979 119.914 -0.007 0.000 2.379 302 V HA -0.181 4.213 4.120 0.457 0.000 0.245 302 V C 2.356 178.618 176.094 0.280 0.000 1.044 302 V CA 2.028 64.309 62.300 -0.033 0.000 1.036 302 V CB -1.112 30.315 31.823 -0.660 0.000 0.664 302 V HN 0.224 nan 8.190 nan 0.000 0.453 303 T N -0.529 114.266 114.554 0.402 0.000 2.833 303 T HA -0.194 4.430 4.350 0.457 0.000 0.269 303 T C 1.923 176.800 174.700 0.295 0.000 1.054 303 T CA 1.347 63.781 62.100 0.556 0.000 1.135 303 T CB -0.177 69.101 68.868 0.683 0.000 0.869 303 T HN 0.401 nan 8.240 nan 0.000 0.466 304 K N 0.534 121.065 120.400 0.218 0.000 2.057 304 K HA 0.070 4.664 4.320 0.457 0.000 0.206 304 K C 2.265 178.913 176.600 0.081 0.000 1.050 304 K CA 0.792 57.160 56.287 0.136 0.000 0.935 304 K CB -0.328 32.242 32.500 0.117 0.000 0.715 304 K HN 0.286 nan 8.250 nan 0.000 0.439 305 L N 0.414 121.705 121.223 0.114 0.000 1.971 305 L HA -0.261 4.354 4.340 0.457 0.000 0.215 305 L C 2.345 179.226 176.870 0.019 0.000 1.072 305 L CA 1.387 56.299 54.840 0.120 0.000 0.758 305 L CB -0.412 41.804 42.059 0.261 0.000 0.889 305 L HN 0.015 nan 8.230 nan 0.000 0.433 306 V N -1.539 118.387 119.914 0.020 0.000 2.346 306 V HA -0.219 4.175 4.120 0.457 0.000 0.244 306 V C 2.017 177.817 176.094 -0.490 0.000 1.037 306 V CA 1.555 63.702 62.300 -0.254 0.000 1.029 306 V CB -0.586 30.979 31.823 -0.430 0.000 0.663 306 V HN 0.477 nan 8.190 nan 0.000 0.454 307 H N -0.610 118.394 119.070 -0.110 0.000 2.885 307 H HA 0.446 5.277 4.556 0.457 0.000 0.260 307 H C 1.169 176.468 175.328 -0.049 0.000 0.985 307 H CA 0.902 56.892 56.048 -0.096 0.000 1.210 307 H CB 0.916 30.627 29.762 -0.085 0.000 1.466 307 H HN 0.491 nan 8.280 nan 0.000 0.493 308 G N 1.518 110.360 108.800 0.071 0.000 2.699 308 G HA2 -0.219 4.015 3.960 0.457 0.000 0.686 308 G HA3 -0.219 4.015 3.960 0.457 0.000 0.686 308 G C 0.530 175.476 174.900 0.077 0.000 1.301 308 G CA -0.114 45.014 45.100 0.046 0.000 0.816 308 G HN 0.115 nan 8.290 nan 0.000 0.595 309 E N 0.603 120.836 120.200 0.056 0.000 2.086 309 E HA -0.208 4.417 4.350 0.457 0.000 0.200 309 E C 2.929 179.555 176.600 0.043 0.000 1.012 309 E CA 2.689 59.121 56.400 0.053 0.000 0.812 309 E CB -0.502 29.220 29.700 0.036 0.000 0.743 309 E HN 1.017 nan 8.360 nan 0.000 0.453 310 E N 0.671 120.890 120.200 0.031 0.000 2.051 310 E HA -0.075 4.549 4.350 0.457 0.000 0.192 310 E C 2.105 178.717 176.600 0.020 0.000 0.991 310 E CA 1.664 58.075 56.400 0.019 0.000 0.799 310 E CB -0.786 28.921 29.700 0.011 0.000 0.748 310 E HN 0.334 nan 8.360 nan 0.000 0.449 311 A N 0.240 123.081 122.820 0.035 0.000 1.902 311 A HA 0.082 4.676 4.320 0.457 0.000 0.217 311 A C 2.453 180.067 177.584 0.051 0.000 1.181 311 A CA 1.828 53.887 52.037 0.037 0.000 0.623 311 A CB -0.468 18.573 19.000 0.068 0.000 0.818 311 A HN 0.623 nan 8.150 nan 0.000 0.443 312 L N -0.147 121.126 121.223 0.082 0.000 2.046 312 L HA -0.113 4.501 4.340 0.457 0.000 0.208 312 L C 2.339 179.201 176.870 -0.013 0.000 1.077 312 L CA 1.964 56.854 54.840 0.083 0.000 0.747 312 L CB -0.770 41.365 42.059 0.127 0.000 0.896 312 L HN 0.353 nan 8.230 nan 0.000 0.432 313 R N -0.857 119.644 120.500 0.001 0.000 2.091 313 R HA -0.193 4.421 4.340 0.457 0.000 0.238 313 R C 2.267 178.540 176.300 -0.044 0.000 1.136 313 R CA 2.110 58.200 56.100 -0.017 0.000 0.959 313 R CB -0.278 30.022 30.300 -0.001 0.000 0.856 313 R HN 0.615 nan 8.270 nan 0.000 0.437 314 Q N -0.478 119.299 119.800 -0.037 0.000 2.046 314 Q HA -0.081 4.533 4.340 0.457 0.000 0.200 314 Q C 2.218 178.178 176.000 -0.066 0.000 0.975 314 Q CA 1.353 57.131 55.803 -0.043 0.000 0.836 314 Q CB -0.140 28.583 28.738 -0.025 0.000 0.896 314 Q HN 0.334 nan 8.270 nan 0.000 0.428 315 A N 1.283 124.055 122.820 -0.079 0.000 1.908 315 A HA -0.206 4.388 4.320 0.457 0.000 0.218 315 A C 2.074 179.468 177.584 -0.316 0.000 1.181 315 A CA 1.354 53.318 52.037 -0.122 0.000 0.627 315 A CB -0.731 18.144 19.000 -0.208 0.000 0.818 315 A HN 0.305 nan 8.150 nan 0.000 0.445 316 I N -0.264 120.072 120.570 -0.390 0.000 2.202 316 I HA -0.296 4.149 4.170 0.457 0.000 0.242 316 I C 2.741 178.795 176.117 -0.105 0.000 1.091 316 I CA 1.843 62.970 61.300 -0.289 0.000 1.368 316 I CB -0.401 37.502 38.000 -0.161 0.000 1.058 316 I HN 0.450 nan 8.210 nan 0.000 0.410 317 R N 1.157 121.608 120.500 -0.081 0.000 2.148 317 R HA -0.010 4.604 4.340 0.457 0.000 0.223 317 R C 2.076 178.338 176.300 -0.063 0.000 1.088 317 R CA 1.076 57.147 56.100 -0.050 0.000 0.985 317 R CB -0.611 29.666 30.300 -0.038 0.000 0.880 317 R HN 0.312 nan 8.270 nan 0.000 0.451 318 I N 2.015 122.528 120.570 -0.094 0.000 2.394 318 I HA -0.120 4.324 4.170 0.457 0.000 0.251 318 I C 1.783 177.819 176.117 -0.135 0.000 1.136 318 I CA 0.711 61.907 61.300 -0.173 0.000 1.425 318 I CB -0.793 37.009 38.000 -0.330 0.000 1.079 318 I HN 0.373 nan 8.210 nan 0.000 0.425 319 S N 0.000 115.710 115.700 0.017 0.000 2.498 319 S HA 0.000 4.744 4.470 0.457 0.000 0.327 319 S CA 0.000 58.300 58.200 0.166 0.000 1.107 319 S CB 0.000 63.370 63.200 0.283 0.000 0.593 319 S HN 0.000 nan 8.310 nan 0.000 0.517