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 1dt2_1_A DATA FIRST_RESID 2 DATA SEQUENCE EYSAEEIRKL KQKFEVPPTD KELYTHITDN ARSPYNSVGT VFVKGSTLAT DATA SEQUENCE GVLIGKNTIV TNYHVAREAA KNPSNIIFTP AQNRDAEKNE FPTPYGKFEA DATA SEQUENCE EEIKESPYGQ GLDLAIIKLK PNEKGESAGD LIQPANIPDH IDIQKGDKYS DATA SEQUENCE LLGYPYNYSA YSLYQSQIEM FNDSQYFGYT EVGNSGSGIF NLKGELIGIH DATA SEQUENCE SGKGGQHNLP IGVFFNRKIS SLYSVDNTFG DTLGNDLKKR AKLDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.003 0.000 1.382 2 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 2 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 3 Y N -0.755 119.544 120.300 -0.001 0.000 2.807 3 Y HA 0.822 5.372 4.550 0.000 0.000 0.116 3 Y C 1.373 177.274 175.900 0.002 0.000 0.916 3 Y CA 0.707 58.806 58.100 -0.002 0.000 1.871 3 Y CB -0.229 38.232 38.460 0.001 0.000 1.213 3 Y HN 1.982 nan 8.280 nan 0.000 0.235 4 S N 0.352 116.058 115.700 0.011 0.000 3.131 4 S HA 0.358 4.828 4.470 0.000 0.000 0.767 4 S C -0.529 174.091 174.600 0.034 0.000 0.744 4 S CA 0.298 58.513 58.200 0.024 0.000 1.466 4 S CB -1.386 61.831 63.200 0.029 0.000 1.035 4 S HN 2.503 nan 8.310 nan 0.000 0.730 5 A N 4.348 127.195 122.820 0.044 0.000 2.322 5 A HA 0.861 5.181 4.320 0.000 0.000 0.327 5 A C -0.580 177.063 177.584 0.098 0.000 1.134 5 A CA -0.692 51.382 52.037 0.061 0.000 0.831 5 A CB 0.903 19.929 19.000 0.044 0.000 1.288 5 A HN 0.867 nan 8.150 nan 0.000 0.472 6 E N 0.797 121.085 120.200 0.147 0.000 2.145 6 E HA 0.378 4.729 4.350 0.000 0.000 0.262 6 E C -0.663 176.008 176.600 0.118 0.000 0.883 6 E CA -0.494 56.015 56.400 0.181 0.000 0.748 6 E CB 1.158 31.090 29.700 0.387 0.000 1.140 6 E HN 0.650 nan 8.360 nan 0.000 0.417 7 E N 4.216 124.451 120.200 0.058 0.000 2.406 7 E HA -0.032 4.318 4.350 0.000 0.000 0.258 7 E C 0.284 176.889 176.600 0.009 0.000 1.043 7 E CA -0.087 56.328 56.400 0.026 0.000 0.929 7 E CB 0.385 30.086 29.700 0.002 0.000 0.969 7 E HN 0.676 nan 8.360 nan 0.000 0.462 8 I N 3.596 124.177 120.570 0.018 0.000 2.953 8 I HA -0.304 3.866 4.170 0.000 0.000 0.271 8 I C 2.684 178.773 176.117 -0.046 0.000 1.286 8 I CA 1.238 62.535 61.300 -0.004 0.000 1.449 8 I CB -0.704 37.302 38.000 0.010 0.000 1.086 8 I HN 0.682 nan 8.210 nan 0.000 0.483 9 R N 1.406 121.879 120.500 -0.046 0.000 2.062 9 R HA -0.074 4.266 4.340 0.000 0.000 0.226 9 R C 2.087 178.325 176.300 -0.103 0.000 1.125 9 R CA 1.211 57.273 56.100 -0.064 0.000 0.966 9 R CB -0.917 29.356 30.300 -0.046 0.000 0.861 9 R HN 0.355 nan 8.270 nan 0.000 0.433 10 K N 0.795 121.133 120.400 -0.104 0.000 2.097 10 K HA 0.049 4.369 4.320 0.000 0.000 0.206 10 K C 2.229 178.669 176.600 -0.266 0.000 1.049 10 K CA 1.434 57.622 56.287 -0.166 0.000 0.933 10 K CB -0.296 32.129 32.500 -0.125 0.000 0.717 10 K HN 0.302 nan 8.250 nan 0.000 0.442 11 L N 1.115 122.220 121.223 -0.196 0.000 2.079 11 L HA -0.209 4.131 4.340 0.000 0.000 0.210 11 L C 2.116 178.832 176.870 -0.256 0.000 1.081 11 L CA 1.491 56.201 54.840 -0.218 0.000 0.752 11 L CB -0.557 41.453 42.059 -0.081 0.000 0.896 11 L HN 0.186 nan 8.230 nan 0.000 0.433 12 K N -0.030 120.233 120.400 -0.228 0.000 2.217 12 K HA -0.156 4.164 4.320 0.000 0.000 0.202 12 K C 1.770 178.204 176.600 -0.278 0.000 1.051 12 K CA 0.457 56.594 56.287 -0.250 0.000 0.952 12 K CB -0.102 32.290 32.500 -0.181 0.000 0.736 12 K HN 0.277 nan 8.250 nan 0.000 0.453 13 Q N 1.623 121.239 119.800 -0.306 0.000 2.541 13 Q HA -0.076 4.265 4.340 0.000 0.000 0.216 13 Q C -0.652 174.920 176.000 -0.714 0.000 0.968 13 Q CA 0.559 56.138 55.803 -0.372 0.000 0.989 13 Q CB 0.209 28.770 28.738 -0.294 0.000 0.991 13 Q HN -0.083 nan 8.270 nan 0.000 0.549 14 K N 1.025 121.031 120.400 -0.656 0.000 2.432 14 K HA 0.088 4.409 4.320 0.000 0.000 0.226 14 K C 0.469 176.802 176.600 -0.444 0.000 1.057 14 K CA -0.419 55.368 56.287 -0.833 0.000 1.034 14 K CB -0.108 32.055 32.500 -0.561 0.000 1.561 14 K HN 0.101 nan 8.250 nan 0.000 0.492 15 F N 0.479 120.414 119.950 -0.026 0.000 2.154 15 F HA -0.134 4.393 4.527 0.000 0.000 0.301 15 F C 0.754 176.574 175.800 0.033 0.000 1.087 15 F CA 0.475 58.472 58.000 -0.004 0.000 1.274 15 F CB -1.252 37.735 39.000 -0.022 0.000 1.009 15 F HN 0.355 nan 8.300 nan 0.000 0.485 16 E N 1.055 121.676 120.200 0.702 0.000 3.716 16 E HA -0.097 4.253 4.350 0.000 0.000 0.209 16 E C 1.260 178.053 176.600 0.323 0.000 1.340 16 E CA 0.112 56.780 56.400 0.447 0.000 1.116 16 E CB -0.535 29.416 29.700 0.418 0.000 1.091 16 E HN 0.420 nan 8.360 nan 0.000 0.473 17 V N -0.500 119.565 119.914 0.252 0.000 2.825 17 V HA 0.048 4.169 4.120 0.000 0.000 0.246 17 V C -1.734 174.528 176.094 0.280 0.000 1.068 17 V CA 0.582 63.011 62.300 0.214 0.000 1.088 17 V CB -0.538 31.369 31.823 0.141 0.000 0.733 17 V HN 0.257 nan 8.190 nan 0.000 0.468 18 P HA 0.461 nan 4.420 nan 0.000 0.292 18 P C -2.837 174.010 177.300 -0.754 0.000 1.308 18 P CA -2.350 60.645 63.100 -0.175 0.000 0.933 18 P CB 0.804 32.434 31.700 -0.115 0.000 1.217 19 P HA 0.005 nan 4.420 nan 0.000 0.267 19 P C 0.059 176.865 177.300 -0.823 0.000 1.195 19 P CA 0.712 62.734 63.100 -1.797 0.000 0.773 19 P CB 0.241 31.018 31.700 -1.539 0.000 0.837 20 T N 0.070 114.261 114.554 -0.605 0.000 3.123 20 T HA 0.307 4.657 4.350 0.000 0.000 0.266 20 T C -0.596 174.070 174.700 -0.056 0.000 1.170 20 T CA -0.322 61.636 62.100 -0.235 0.000 0.978 20 T CB 0.195 68.985 68.868 -0.129 0.000 2.402 20 T HN 0.336 nan 8.240 nan 0.000 0.525 21 D N 0.871 121.273 120.400 0.005 0.000 2.375 21 D HA 0.398 5.038 4.640 0.000 0.000 0.241 21 D C 0.018 176.358 176.300 0.067 0.000 1.361 21 D CA -0.425 53.601 54.000 0.042 0.000 0.995 21 D CB 2.100 42.892 40.800 -0.014 0.000 1.312 21 D HN 0.418 nan 8.370 nan 0.000 0.576 22 K N 1.835 122.299 120.400 0.108 0.000 3.238 22 K HA -0.339 3.981 4.320 0.000 0.000 0.187 22 K C 1.194 177.848 176.600 0.091 0.000 0.809 22 K CA 2.346 58.685 56.287 0.087 0.000 0.511 22 K CB -1.146 31.385 32.500 0.051 0.000 0.762 22 K HN 0.453 nan 8.250 nan 0.000 0.754 23 E N 0.917 121.158 120.200 0.068 0.000 2.444 23 E HA -0.185 4.165 4.350 0.000 0.000 0.204 23 E C 1.556 178.219 176.600 0.105 0.000 1.049 23 E CA 1.615 58.058 56.400 0.072 0.000 0.872 23 E CB -0.138 29.595 29.700 0.055 0.000 0.791 23 E HN 0.464 nan 8.360 nan 0.000 0.548 24 L N -1.112 120.190 121.223 0.132 0.000 2.577 24 L HA 0.196 4.536 4.340 0.000 0.000 0.225 24 L C -0.090 176.961 176.870 0.302 0.000 1.053 24 L CA -0.045 54.904 54.840 0.182 0.000 0.866 24 L CB 0.721 42.862 42.059 0.137 0.000 1.132 24 L HN 0.081 nan 8.230 nan 0.000 0.486 25 Y N 0.264 120.624 120.300 0.100 0.000 2.298 25 Y HA 0.436 4.986 4.550 0.000 0.000 0.322 25 Y C -0.639 175.391 175.900 0.217 0.000 1.138 25 Y CA -0.866 57.326 58.100 0.152 0.000 1.127 25 Y CB 1.594 40.075 38.460 0.035 0.000 1.178 25 Y HN -0.213 nan 8.280 nan 0.000 0.428 26 T N 4.449 119.027 114.554 0.040 0.000 2.883 26 T HA 0.291 4.641 4.350 0.000 0.000 0.301 26 T C -1.950 172.542 174.700 -0.346 0.000 1.158 26 T CA -0.563 61.527 62.100 -0.015 0.000 1.007 26 T CB 1.027 69.883 68.868 -0.020 0.000 1.186 26 T HN 0.758 nan 8.240 nan 0.000 0.499 27 H N 4.577 123.246 119.070 -0.667 0.000 2.668 27 H HA 0.347 4.903 4.556 0.000 0.000 0.303 27 H C -0.219 174.770 175.328 -0.566 0.000 1.074 27 H CA -0.822 54.584 56.048 -1.070 0.000 1.406 27 H CB 0.503 29.729 29.762 -0.893 0.000 1.442 27 H HN 0.348 nan 8.280 nan 0.000 0.482 28 I N 6.013 126.083 120.570 -0.833 0.000 2.436 28 I HA -0.081 4.089 4.170 0.000 0.000 0.289 28 I C 1.573 177.125 176.117 -0.943 0.000 1.083 28 I CA 0.272 61.099 61.300 -0.789 0.000 1.372 28 I CB 0.709 38.217 38.000 -0.821 0.000 1.408 28 I HN 0.756 nan 8.210 nan 0.000 0.516 29 T N 3.552 117.698 114.554 -0.681 0.000 2.809 29 T HA -0.084 4.266 4.350 0.000 0.000 0.260 29 T C 0.692 175.179 174.700 -0.354 0.000 1.039 29 T CA 1.004 62.802 62.100 -0.504 0.000 1.141 29 T CB -0.032 68.663 68.868 -0.288 0.000 0.869 29 T HN 0.493 nan 8.240 nan 0.000 0.437 30 D N 0.999 121.201 120.400 -0.330 0.000 2.443 30 D HA 0.231 4.871 4.640 0.000 0.000 0.221 30 D C 0.229 176.380 176.300 -0.248 0.000 1.097 30 D CA -0.316 53.553 54.000 -0.218 0.000 0.865 30 D CB 0.501 41.219 40.800 -0.138 0.000 1.034 30 D HN -0.013 nan 8.370 nan 0.000 0.511 31 N N 2.116 120.726 118.700 -0.150 0.000 2.290 31 N HA 0.005 4.745 4.740 0.000 0.000 0.179 31 N C 0.992 176.588 175.510 0.144 0.000 1.016 31 N CA 0.401 53.434 53.050 -0.028 0.000 0.871 31 N CB -0.144 38.381 38.487 0.063 0.000 0.987 31 N HN 0.397 nan 8.380 nan 0.000 0.431 32 A N 1.796 124.688 122.820 0.120 0.000 3.110 32 A HA 0.083 4.404 4.320 0.000 0.000 0.265 32 A C 0.138 177.834 177.584 0.187 0.000 1.962 32 A CA 0.028 52.190 52.037 0.208 0.000 1.493 32 A CB -1.260 17.798 19.000 0.096 0.000 0.941 32 A HN 0.378 nan 8.150 nan 0.000 0.610 33 R N -1.826 118.792 120.500 0.197 0.000 2.728 33 R HA 0.470 4.810 4.340 0.000 0.000 0.274 33 R C -1.101 175.255 176.300 0.093 0.000 1.032 33 R CA -0.718 55.466 56.100 0.142 0.000 0.866 33 R CB 0.199 30.588 30.300 0.147 0.000 1.263 33 R HN 0.053 nan 8.270 nan 0.000 0.475 34 S N 1.395 117.092 115.700 -0.005 0.000 2.565 34 S HA 0.301 4.771 4.470 0.000 0.000 0.274 34 S C -1.573 172.831 174.600 -0.326 0.000 1.309 34 S CA -1.059 57.069 58.200 -0.120 0.000 1.043 34 S CB 1.108 64.259 63.200 -0.083 0.000 0.939 34 S HN 0.555 nan 8.310 nan 0.000 0.504 35 P HA 0.129 nan 4.420 nan 0.000 0.267 35 P C 0.404 177.467 177.300 -0.395 0.000 1.289 35 P CA 0.154 62.989 63.100 -0.442 0.000 0.866 35 P CB 0.020 31.381 31.700 -0.564 0.000 1.309 36 Y N 2.840 122.999 120.300 -0.235 0.000 2.173 36 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 36 Y C 2.282 178.176 175.900 -0.010 0.000 1.192 36 Y CA 1.897 59.909 58.100 -0.147 0.000 1.176 36 Y CB -1.489 36.901 38.460 -0.116 0.000 0.969 36 Y HN 0.221 nan 8.280 nan 0.000 0.519 37 N N -0.260 118.530 118.700 0.150 0.000 2.550 37 N HA -0.106 4.634 4.740 0.000 0.000 0.186 37 N C 1.328 176.882 175.510 0.074 0.000 1.110 37 N CA 0.864 53.995 53.050 0.134 0.000 0.912 37 N CB -0.329 38.201 38.487 0.072 0.000 0.968 37 N HN 0.323 nan 8.380 nan 0.000 0.448 38 S N -0.152 115.611 115.700 0.105 0.000 2.558 38 S HA 0.124 4.594 4.470 0.000 0.000 0.217 38 S C 0.555 175.375 174.600 0.366 0.000 0.975 38 S CA -0.459 57.852 58.200 0.185 0.000 0.912 38 S CB 0.011 63.312 63.200 0.167 0.000 0.776 38 S HN 0.077 nan 8.310 nan 0.000 0.526 39 V N 1.744 121.863 119.914 0.342 0.000 2.370 39 V HA 0.798 4.918 4.120 0.000 0.000 0.283 39 V C 0.644 177.011 176.094 0.455 0.000 1.023 39 V CA -0.111 62.461 62.300 0.452 0.000 0.857 39 V CB 0.780 32.824 31.823 0.370 0.000 0.985 39 V HN 0.461 nan 8.190 nan 0.000 0.443 40 G N 2.653 111.751 108.800 0.497 0.000 2.949 40 G HA2 0.715 4.675 3.960 0.000 0.000 0.285 40 G HA3 0.715 4.675 3.960 0.000 0.000 0.285 40 G C -0.433 174.584 174.900 0.195 0.000 1.395 40 G CA -0.254 44.890 45.100 0.073 0.000 0.901 40 G HN 0.706 nan 8.290 nan 0.000 0.519 41 T N -1.929 112.493 114.554 -0.221 0.000 2.882 41 T HA 0.573 4.923 4.350 0.000 0.000 0.287 41 T C -0.449 174.371 174.700 0.200 0.000 0.992 41 T CA -0.550 61.483 62.100 -0.112 0.000 1.076 41 T CB 1.583 70.250 68.868 -0.336 0.000 0.961 41 T HN 0.470 nan 8.240 nan 0.000 0.490 42 V N 4.311 124.378 119.914 0.255 0.000 2.328 42 V HA 0.394 4.514 4.120 0.000 0.000 0.278 42 V C -0.622 175.603 176.094 0.220 0.000 1.021 42 V CA -0.891 61.574 62.300 0.275 0.000 0.838 42 V CB 0.381 32.322 31.823 0.196 0.000 0.999 42 V HN 0.909 nan 8.190 nan 0.000 0.447 43 F N 6.942 126.940 119.950 0.080 0.000 2.313 43 F HA 0.605 5.133 4.527 0.000 0.000 0.369 43 F C -0.056 175.765 175.800 0.034 0.000 1.109 43 F CA -0.592 57.431 58.000 0.039 0.000 1.132 43 F CB 0.890 39.917 39.000 0.045 0.000 1.291 43 F HN 0.294 nan 8.300 nan 0.000 0.496 44 V N 5.517 125.151 119.914 -0.466 0.000 2.509 44 V HA 0.267 4.387 4.120 0.000 0.000 0.284 44 V C 0.392 176.010 176.094 -0.795 0.000 1.047 44 V CA -1.142 60.892 62.300 -0.444 0.000 0.952 44 V CB 0.913 32.590 31.823 -0.242 0.000 0.988 44 V HN 0.435 nan 8.190 nan 0.000 0.469 45 K N 2.960 122.999 120.400 -0.602 0.000 2.412 45 K HA 0.211 4.531 4.320 0.000 0.000 0.281 45 K C 1.305 177.731 176.600 -0.289 0.000 1.027 45 K CA 0.982 56.970 56.287 -0.498 0.000 0.989 45 K CB 0.361 32.752 32.500 -0.183 0.000 0.935 45 K HN 1.180 nan 8.250 nan 0.000 0.475 46 G N 2.234 110.903 108.800 -0.220 0.000 2.269 46 G HA2 -0.335 3.625 3.960 0.000 0.000 0.277 46 G HA3 -0.335 3.625 3.960 0.000 0.000 0.277 46 G C 0.728 175.551 174.900 -0.128 0.000 1.008 46 G CA 1.283 46.316 45.100 -0.112 0.000 0.774 46 G HN 0.625 nan 8.290 nan 0.000 0.511 47 S N -2.641 112.942 115.700 -0.196 0.000 3.526 47 S HA 0.580 5.051 4.470 0.000 0.000 0.222 47 S C 0.777 175.284 174.600 -0.154 0.000 1.001 47 S CA 1.857 59.965 58.200 -0.154 0.000 0.831 47 S CB 0.841 63.949 63.200 -0.154 0.000 0.941 47 S HN 1.286 nan 8.310 nan 0.000 0.585 48 T N 0.079 114.509 114.554 -0.207 0.000 2.718 48 T HA 0.557 4.907 4.350 0.000 0.000 0.306 48 T C -2.585 172.040 174.700 -0.126 0.000 1.485 48 T CA -0.409 61.599 62.100 -0.153 0.000 0.997 48 T CB 1.171 69.993 68.868 -0.077 0.000 1.504 48 T HN 0.244 nan 8.240 nan 0.000 0.497 49 L N 2.639 123.823 121.223 -0.066 0.000 2.470 49 L HA 0.872 5.212 4.340 0.000 0.000 0.253 49 L C 0.018 176.922 176.870 0.056 0.000 1.163 49 L CA -0.042 54.818 54.840 0.035 0.000 0.932 49 L CB 0.058 42.117 42.059 -0.001 0.000 1.213 49 L HN 0.873 nan 8.230 nan 0.000 0.485 50 A N 1.533 124.408 122.820 0.091 0.000 2.580 50 A HA 0.904 5.224 4.320 0.000 0.000 0.275 50 A C 0.112 177.829 177.584 0.223 0.000 1.321 50 A CA -0.349 51.778 52.037 0.150 0.000 0.924 50 A CB 0.519 19.583 19.000 0.106 0.000 1.512 50 A HN 0.441 nan 8.150 nan 0.000 0.492 51 T N -1.052 113.668 114.554 0.277 0.000 2.936 51 T HA 0.689 5.040 4.350 0.000 0.000 0.282 51 T C 0.101 174.980 174.700 0.299 0.000 1.003 51 T CA 0.280 62.613 62.100 0.388 0.000 1.005 51 T CB 1.595 70.714 68.868 0.417 0.000 1.097 51 T HN 1.368 nan 8.240 nan 0.000 0.532 52 G N -0.473 108.559 108.800 0.387 0.000 2.646 52 G HA2 0.566 4.527 3.960 0.000 0.000 0.291 52 G HA3 0.566 4.527 3.960 0.000 0.000 0.291 52 G C -2.044 173.023 174.900 0.279 0.000 1.445 52 G CA -0.501 44.739 45.100 0.232 0.000 0.814 52 G HN 0.682 nan 8.290 nan 0.000 0.495 53 V N 0.939 120.888 119.914 0.058 0.000 2.577 53 V HA 0.445 4.565 4.120 0.000 0.000 0.303 53 V C -0.409 175.660 176.094 -0.041 0.000 1.042 53 V CA -0.746 61.632 62.300 0.130 0.000 0.872 53 V CB 1.628 33.542 31.823 0.152 0.000 0.998 53 V HN 0.808 nan 8.190 nan 0.000 0.423 54 L N 6.765 128.016 121.223 0.047 0.000 2.385 54 L HA 0.388 4.728 4.340 0.000 0.000 0.281 54 L C 0.856 177.729 176.870 0.005 0.000 1.106 54 L CA 0.625 55.445 54.840 -0.034 0.000 0.856 54 L CB 0.275 42.399 42.059 0.109 0.000 1.186 54 L HN 0.741 nan 8.230 nan 0.000 0.453 55 I N 1.573 122.119 120.570 -0.040 0.000 4.035 55 I HA 0.527 4.697 4.170 0.000 0.000 0.321 55 I C 0.800 176.897 176.117 -0.032 0.000 1.289 55 I CA 0.086 61.376 61.300 -0.017 0.000 1.236 55 I CB 0.048 38.028 38.000 -0.034 0.000 1.076 55 I HN 0.586 nan 8.210 nan 0.000 0.418 56 G N 0.749 109.518 108.800 -0.053 0.000 2.818 56 G HA2 0.255 4.215 3.960 0.000 0.000 0.286 56 G HA3 0.255 4.215 3.960 0.000 0.000 0.286 56 G C 0.109 174.978 174.900 -0.052 0.000 1.364 56 G CA -0.462 44.609 45.100 -0.047 0.000 0.938 56 G HN -0.039 nan 8.290 nan 0.000 0.490 57 K N -0.663 119.714 120.400 -0.039 0.000 2.103 57 K HA -0.066 4.254 4.320 0.000 0.000 0.207 57 K C 0.301 176.874 176.600 -0.046 0.000 1.048 57 K CA 1.430 57.697 56.287 -0.034 0.000 0.930 57 K CB -0.005 32.487 32.500 -0.013 0.000 0.716 57 K HN 0.434 nan 8.250 nan 0.000 0.444 58 N N 0.297 118.971 118.700 -0.043 0.000 2.475 58 N HA 0.074 4.814 4.740 0.000 0.000 0.272 58 N C -1.305 174.170 175.510 -0.059 0.000 1.482 58 N CA -0.036 52.992 53.050 -0.038 0.000 0.863 58 N CB 1.813 40.304 38.487 0.007 0.000 1.400 58 N HN -0.063 nan 8.380 nan 0.000 0.489 59 T N 1.710 116.211 114.554 -0.088 0.000 2.861 59 T HA 0.684 5.035 4.350 0.000 0.000 0.287 59 T C 0.004 174.604 174.700 -0.166 0.000 1.003 59 T CA -0.531 61.505 62.100 -0.107 0.000 0.977 59 T CB 1.894 70.713 68.868 -0.081 0.000 0.996 59 T HN 0.196 nan 8.240 nan 0.000 0.448 60 I N -0.053 120.387 120.570 -0.217 0.000 2.769 60 I HA 0.893 5.063 4.170 0.000 0.000 0.298 60 I C -0.603 175.391 176.117 -0.206 0.000 1.128 60 I CA -1.541 59.574 61.300 -0.308 0.000 1.031 60 I CB 2.071 39.670 38.000 -0.668 0.000 1.235 60 I HN 0.436 nan 8.210 nan 0.000 0.423 61 V N 1.186 121.009 119.914 -0.151 0.000 2.732 61 V HA 0.922 5.043 4.120 0.000 0.000 0.310 61 V C -0.126 175.931 176.094 -0.062 0.000 1.053 61 V CA -0.128 62.124 62.300 -0.080 0.000 0.957 61 V CB 1.286 33.089 31.823 -0.033 0.000 1.018 61 V HN 1.062 nan 8.190 nan 0.000 0.452 62 T N 1.127 115.657 114.554 -0.039 0.000 2.718 62 T HA 0.347 4.697 4.350 0.000 0.000 0.306 62 T C -1.113 173.558 174.700 -0.050 0.000 1.485 62 T CA -0.735 61.342 62.100 -0.039 0.000 0.997 62 T CB 1.699 70.534 68.868 -0.056 0.000 1.504 62 T HN 0.883 nan 8.240 nan 0.000 0.497 63 N N 1.545 120.168 118.700 -0.127 0.000 2.492 63 N HA 0.108 4.848 4.740 0.000 0.000 0.260 63 N C 0.477 175.906 175.510 -0.135 0.000 1.215 63 N CA 0.064 53.003 53.050 -0.185 0.000 0.923 63 N CB 0.571 38.739 38.487 -0.532 0.000 1.092 63 N HN 0.706 nan 8.380 nan 0.000 0.448 64 Y N 3.058 123.295 120.300 -0.106 0.000 2.224 64 Y HA -0.230 4.320 4.550 0.000 0.000 0.289 64 Y C 2.336 178.216 175.900 -0.033 0.000 1.146 64 Y CA 1.974 60.042 58.100 -0.054 0.000 1.182 64 Y CB -0.486 37.965 38.460 -0.013 0.000 0.983 64 Y HN 0.778 nan 8.280 nan 0.000 0.524 65 H N -1.132 117.691 119.070 -0.411 0.000 2.489 65 H HA -0.046 4.510 4.556 0.000 0.000 0.293 65 H C 1.584 176.740 175.328 -0.286 0.000 1.066 65 H CA 1.809 57.570 56.048 -0.478 0.000 1.305 65 H CB -1.054 28.559 29.762 -0.248 0.000 1.386 65 H HN 0.253 nan 8.280 nan 0.000 0.551 66 V N 0.883 120.520 119.914 -0.461 0.000 2.341 66 V HA 0.009 4.129 4.120 0.000 0.000 0.240 66 V C 2.863 178.861 176.094 -0.161 0.000 1.035 66 V CA 1.319 63.462 62.300 -0.261 0.000 1.033 66 V CB -1.251 30.381 31.823 -0.319 0.000 0.678 66 V HN 0.682 nan 8.190 nan 0.000 0.464 67 A N 0.388 123.118 122.820 -0.149 0.000 1.986 67 A HA -0.306 4.014 4.320 0.000 0.000 0.220 67 A C 2.361 179.898 177.584 -0.077 0.000 1.171 67 A CA 2.294 54.283 52.037 -0.080 0.000 0.640 67 A CB -0.727 18.255 19.000 -0.029 0.000 0.811 67 A HN 0.478 nan 8.150 nan 0.000 0.451 68 R N -0.148 120.265 120.500 -0.145 0.000 2.112 68 R HA -0.208 4.132 4.340 0.000 0.000 0.242 68 R C 1.444 177.689 176.300 -0.091 0.000 1.137 68 R CA 1.924 57.935 56.100 -0.148 0.000 0.944 68 R CB -0.369 29.713 30.300 -0.363 0.000 0.857 68 R HN 0.464 nan 8.270 nan 0.000 0.435 69 E N -0.031 120.108 120.200 -0.100 0.000 2.455 69 E HA -0.137 4.213 4.350 0.000 0.000 0.202 69 E C 1.203 177.757 176.600 -0.077 0.000 1.045 69 E CA 0.930 57.281 56.400 -0.083 0.000 0.872 69 E CB -0.082 29.565 29.700 -0.088 0.000 0.792 69 E HN 0.469 nan 8.360 nan 0.000 0.542 70 A N 0.450 123.229 122.820 -0.067 0.000 2.278 70 A HA 0.397 4.717 4.320 0.000 0.000 0.212 70 A C 1.324 178.888 177.584 -0.033 0.000 1.213 70 A CA 0.590 52.593 52.037 -0.056 0.000 0.840 70 A CB -0.195 18.778 19.000 -0.044 0.000 0.866 70 A HN 0.133 nan 8.150 nan 0.000 0.489 71 A N -0.162 122.641 122.820 -0.030 0.000 2.624 71 A HA -0.240 4.080 4.320 0.000 0.000 0.302 71 A C 1.084 178.665 177.584 -0.005 0.000 1.504 71 A CA 1.362 53.390 52.037 -0.015 0.000 0.804 71 A CB -1.740 17.250 19.000 -0.017 0.000 1.020 71 A HN 0.699 nan 8.150 nan 0.000 0.444 72 K N -2.473 117.927 120.400 -0.000 0.000 3.274 72 K HA -0.245 4.075 4.320 0.000 0.000 0.300 72 K C -0.239 176.362 176.600 0.002 0.000 1.230 72 K CA 1.532 57.821 56.287 0.004 0.000 0.884 72 K CB -1.813 30.691 32.500 0.007 0.000 1.242 72 K HN 1.176 nan 8.250 nan 0.000 0.467 73 N N 0.616 119.315 118.700 -0.001 0.000 2.626 73 N HA 0.207 4.947 4.740 0.000 0.000 0.242 73 N C -1.265 174.249 175.510 0.008 0.000 1.005 73 N CA -1.978 51.074 53.050 0.003 0.000 0.905 73 N CB 1.252 39.739 38.487 0.001 0.000 1.128 73 N HN -0.205 nan 8.380 nan 0.000 0.512 74 P HA -0.287 nan 4.420 nan 0.000 0.216 74 P C 1.009 178.333 177.300 0.041 0.000 1.167 74 P CA 1.690 64.807 63.100 0.027 0.000 0.914 74 P CB -0.154 31.564 31.700 0.030 0.000 0.793 75 S N -1.287 114.437 115.700 0.041 0.000 2.512 75 S HA -0.170 4.300 4.470 0.000 0.000 0.253 75 S C 1.713 176.348 174.600 0.058 0.000 0.984 75 S CA 1.118 59.349 58.200 0.052 0.000 0.962 75 S CB -1.269 61.956 63.200 0.041 0.000 0.747 75 S HN 0.149 nan 8.310 nan 0.000 0.525 76 N N 1.426 120.147 118.700 0.035 0.000 2.416 76 N HA 0.212 4.952 4.740 0.000 0.000 0.177 76 N C 0.621 176.132 175.510 0.002 0.000 1.036 76 N CA 0.766 53.820 53.050 0.006 0.000 0.901 76 N CB 0.080 38.547 38.487 -0.033 0.000 0.976 76 N HN 0.727 nan 8.380 nan 0.000 0.444 77 I N -1.487 119.114 120.570 0.052 0.000 2.530 77 I HA 0.522 4.692 4.170 0.000 0.000 0.297 77 I C -0.828 175.408 176.117 0.198 0.000 1.011 77 I CA -0.835 60.522 61.300 0.095 0.000 1.107 77 I CB 2.033 40.065 38.000 0.053 0.000 1.285 77 I HN -0.307 nan 8.210 nan 0.000 0.436 78 I N 5.334 126.084 120.570 0.300 0.000 2.447 78 I HA 0.344 4.514 4.170 0.000 0.000 0.287 78 I C -0.981 175.354 176.117 0.365 0.000 1.023 78 I CA -0.531 60.958 61.300 0.314 0.000 1.083 78 I CB 2.164 40.335 38.000 0.285 0.000 1.245 78 I HN 0.487 nan 8.210 nan 0.000 0.434 79 F N 5.478 125.548 119.950 0.199 0.000 2.394 79 F HA 0.484 5.011 4.527 0.000 0.000 0.340 79 F C 0.022 175.956 175.800 0.223 0.000 1.105 79 F CA -0.331 57.776 58.000 0.179 0.000 1.124 79 F CB 1.302 40.388 39.000 0.144 0.000 1.145 79 F HN 0.297 nan 8.300 nan 0.000 0.505 80 T N 7.211 121.560 114.554 -0.342 0.000 3.141 80 T HA 0.291 4.641 4.350 0.000 0.000 0.377 80 T C -2.726 171.679 174.700 -0.492 0.000 1.258 80 T CA -1.231 60.706 62.100 -0.272 0.000 1.263 80 T CB 0.817 69.630 68.868 -0.091 0.000 1.066 80 T HN 0.273 nan 8.240 nan 0.000 0.546 81 P HA 0.198 nan 4.420 nan 0.000 0.266 81 P C 0.780 178.127 177.300 0.079 0.000 1.193 81 P CA 0.354 63.251 63.100 -0.338 0.000 0.770 81 P CB 0.308 31.920 31.700 -0.146 0.000 0.836 82 A N 1.093 124.031 122.820 0.197 0.000 2.767 82 A HA -0.292 4.028 4.320 0.000 0.000 0.282 82 A C 0.815 178.533 177.584 0.225 0.000 1.416 82 A CA 1.398 53.601 52.037 0.276 0.000 0.932 82 A CB -2.424 16.807 19.000 0.385 0.000 0.979 82 A HN 0.657 nan 8.150 nan 0.000 0.616 83 Q N 0.134 120.041 119.800 0.177 0.000 2.349 83 Q HA 0.459 4.799 4.340 0.000 0.000 0.287 83 Q C 0.084 176.281 176.000 0.328 0.000 1.044 83 Q CA 1.322 57.213 55.803 0.146 0.000 0.918 83 Q CB 0.303 29.023 28.738 -0.029 0.000 1.242 83 Q HN 0.775 nan 8.270 nan 0.000 0.405 84 N N 1.584 120.464 118.700 0.301 0.000 3.243 84 N HA 0.498 5.238 4.740 0.000 0.000 0.280 84 N C -1.995 173.710 175.510 0.325 0.000 1.545 84 N CA -0.739 52.522 53.050 0.351 0.000 0.854 84 N CB 1.214 39.816 38.487 0.192 0.000 1.612 84 N HN 0.633 nan 8.380 nan 0.000 0.577 85 R N 0.428 121.087 120.500 0.266 0.000 2.686 85 R HA 0.409 4.750 4.340 0.000 0.000 0.286 85 R C -1.674 174.578 176.300 -0.080 0.000 0.969 85 R CA -0.338 55.768 56.100 0.009 0.000 0.898 85 R CB 1.100 31.472 30.300 0.121 0.000 1.183 85 R HN 0.582 nan 8.270 nan 0.000 0.456 86 D N 3.173 123.384 120.400 -0.316 0.000 2.656 86 D HA 0.233 4.873 4.640 0.000 0.000 0.303 86 D C 0.733 176.881 176.300 -0.254 0.000 1.199 86 D CA -0.050 53.832 54.000 -0.197 0.000 0.797 86 D CB 1.095 41.794 40.800 -0.169 0.000 1.170 86 D HN 0.636 nan 8.370 nan 0.000 0.509 87 A N 1.479 124.162 122.820 -0.228 0.000 1.971 87 A HA -0.277 4.043 4.320 0.000 0.000 0.222 87 A C 1.915 179.422 177.584 -0.130 0.000 1.182 87 A CA 2.064 53.991 52.037 -0.183 0.000 0.649 87 A CB -0.360 18.569 19.000 -0.118 0.000 0.818 87 A HN 0.594 nan 8.150 nan 0.000 0.458 88 E N -0.413 119.725 120.200 -0.104 0.000 1.998 88 E HA -0.191 4.159 4.350 0.000 0.000 0.196 88 E C 2.111 178.661 176.600 -0.083 0.000 1.003 88 E CA 1.822 58.176 56.400 -0.076 0.000 0.829 88 E CB -0.254 29.410 29.700 -0.061 0.000 0.777 88 E HN 0.478 nan 8.360 nan 0.000 0.460 89 K N 0.929 121.273 120.400 -0.092 0.000 2.616 89 K HA -0.064 4.256 4.320 0.000 0.000 0.192 89 K C 0.619 177.154 176.600 -0.108 0.000 1.031 89 K CA 0.900 57.135 56.287 -0.087 0.000 1.004 89 K CB -1.289 31.161 32.500 -0.083 0.000 0.810 89 K HN 0.504 nan 8.250 nan 0.000 0.497 90 N N 1.040 119.656 118.700 -0.139 0.000 2.669 90 N HA -0.203 4.537 4.740 0.000 0.000 0.266 90 N C -0.615 174.773 175.510 -0.203 0.000 1.024 90 N CA 1.362 54.313 53.050 -0.164 0.000 0.766 90 N CB -1.007 37.435 38.487 -0.075 0.000 0.898 90 N HN 0.923 nan 8.380 nan 0.000 0.548 91 E N -0.855 119.115 120.200 -0.383 0.000 2.430 91 E HA 0.489 4.839 4.350 0.000 0.000 0.279 91 E C -1.251 174.956 176.600 -0.656 0.000 1.003 91 E CA -0.900 55.300 56.400 -0.334 0.000 0.801 91 E CB 0.721 30.343 29.700 -0.130 0.000 1.313 91 E HN 0.033 nan 8.360 nan 0.000 0.459 92 F N 0.378 120.291 119.950 -0.062 0.000 2.451 92 F HA 0.369 4.896 4.527 0.000 0.000 0.367 92 F C -2.377 173.401 175.800 -0.036 0.000 1.100 92 F CA -2.202 55.771 58.000 -0.045 0.000 1.171 92 F CB 1.071 39.984 39.000 -0.145 0.000 1.405 92 F HN 0.148 nan 8.300 nan 0.000 0.482 93 P HA 0.041 nan 4.420 nan 0.000 0.267 93 P C 0.430 177.754 177.300 0.039 0.000 1.195 93 P CA 0.323 63.434 63.100 0.019 0.000 0.773 93 P CB 0.548 32.237 31.700 -0.018 0.000 0.837 94 T N -1.739 112.809 114.554 -0.010 0.000 4.003 94 T HA 0.313 4.663 4.350 0.000 0.000 0.239 94 T C -2.141 172.512 174.700 -0.079 0.000 0.992 94 T CA -1.466 60.629 62.100 -0.008 0.000 1.317 94 T CB -0.098 68.771 68.868 0.002 0.000 0.940 94 T HN 0.075 nan 8.240 nan 0.000 0.593 95 P HA -0.230 nan 4.420 nan 0.000 0.225 95 P C 0.333 177.305 177.300 -0.547 0.000 1.154 95 P CA 1.808 64.609 63.100 -0.499 0.000 0.933 95 P CB -0.185 31.011 31.700 -0.840 0.000 0.790 96 Y N -2.385 117.964 120.300 0.082 0.000 2.524 96 Y HA 0.468 5.018 4.550 0.000 0.000 0.266 96 Y C 1.655 177.671 175.900 0.194 0.000 1.180 96 Y CA 0.061 58.248 58.100 0.145 0.000 1.244 96 Y CB -0.187 38.376 38.460 0.172 0.000 1.125 96 Y HN 0.037 nan 8.280 nan 0.000 0.524 97 G N 1.027 109.922 108.800 0.158 0.000 2.632 97 G HA2 -0.210 3.751 3.960 0.000 0.000 0.224 97 G HA3 -0.210 3.751 3.960 0.000 0.000 0.224 97 G C -0.612 174.368 174.900 0.133 0.000 1.341 97 G CA -0.756 44.390 45.100 0.076 0.000 0.880 97 G HN 0.195 nan 8.290 nan 0.000 0.566 98 K N -1.016 119.386 120.400 0.003 0.000 2.295 98 K HA 0.750 5.071 4.320 0.000 0.000 0.239 98 K C -1.427 175.156 176.600 -0.028 0.000 0.991 98 K CA -0.593 55.750 56.287 0.094 0.000 0.845 98 K CB 1.806 34.322 32.500 0.026 0.000 1.197 98 K HN 0.290 nan 8.250 nan 0.000 0.441 99 F N 0.733 120.753 119.950 0.117 0.000 2.561 99 F HA 0.217 4.744 4.527 0.000 0.000 0.313 99 F C 0.046 175.940 175.800 0.158 0.000 1.126 99 F CA -0.847 57.242 58.000 0.149 0.000 0.918 99 F CB 2.044 41.171 39.000 0.210 0.000 1.199 99 F HN 0.473 nan 8.300 nan 0.000 0.444 100 E N 2.347 122.689 120.200 0.237 0.000 2.249 100 E HA 0.684 5.034 4.350 0.000 0.000 0.280 100 E C -0.578 176.132 176.600 0.183 0.000 1.016 100 E CA -0.715 55.793 56.400 0.180 0.000 0.830 100 E CB 1.398 31.160 29.700 0.105 0.000 1.081 100 E HN 0.763 nan 8.360 nan 0.000 0.395 101 A N 3.271 126.180 122.820 0.149 0.000 2.445 101 A HA 0.362 4.682 4.320 0.000 0.000 0.242 101 A C 0.733 178.365 177.584 0.080 0.000 1.075 101 A CA 0.622 52.723 52.037 0.106 0.000 0.777 101 A CB 0.572 19.615 19.000 0.073 0.000 1.013 101 A HN 0.927 nan 8.150 nan 0.000 0.493 102 E N 0.133 120.370 120.200 0.063 0.000 2.434 102 E HA 0.302 4.653 4.350 0.000 0.000 0.207 102 E C 0.372 176.988 176.600 0.027 0.000 0.929 102 E CA 0.775 57.203 56.400 0.047 0.000 1.001 102 E CB 0.290 30.021 29.700 0.051 0.000 1.016 102 E HN 0.796 nan 8.360 nan 0.000 0.502 103 E N -0.521 119.690 120.200 0.019 0.000 2.422 103 E HA 0.388 4.738 4.350 0.000 0.000 0.289 103 E C -1.834 174.762 176.600 -0.006 0.000 0.985 103 E CA -0.429 55.974 56.400 0.004 0.000 0.812 103 E CB 1.534 31.233 29.700 -0.002 0.000 1.226 103 E HN 0.248 nan 8.360 nan 0.000 0.419 104 I N 3.219 123.785 120.570 -0.008 0.000 2.406 104 I HA 0.340 4.510 4.170 0.000 0.000 0.290 104 I C -0.600 175.506 176.117 -0.019 0.000 0.999 104 I CA -0.834 60.459 61.300 -0.012 0.000 1.124 104 I CB 1.597 39.596 38.000 -0.002 0.000 1.289 104 I HN 0.224 nan 8.210 nan 0.000 0.441 105 K N 5.853 126.234 120.400 -0.032 0.000 2.499 105 K HA 0.218 4.538 4.320 0.000 0.000 0.215 105 K C -0.429 176.149 176.600 -0.036 0.000 1.041 105 K CA -0.504 55.752 56.287 -0.052 0.000 1.031 105 K CB 0.519 32.966 32.500 -0.089 0.000 1.479 105 K HN 0.541 nan 8.250 nan 0.000 0.518 106 E N 1.174 121.382 120.200 0.013 0.000 2.373 106 E HA 0.082 4.432 4.350 0.000 0.000 0.267 106 E C -0.422 176.183 176.600 0.008 0.000 1.032 106 E CA -0.348 56.114 56.400 0.103 0.000 0.889 106 E CB 0.696 30.532 29.700 0.225 0.000 0.984 106 E HN 0.394 nan 8.360 nan 0.000 0.425 107 S N 1.976 117.661 115.700 -0.025 0.000 3.405 107 S HA -0.119 4.351 4.470 0.000 0.000 0.373 107 S C -1.364 173.083 174.600 -0.255 0.000 0.939 107 S CA 0.408 58.443 58.200 -0.276 0.000 1.295 107 S CB -1.332 61.392 63.200 -0.794 0.000 0.919 107 S HN 0.763 nan 8.310 nan 0.000 0.535 108 P HA 0.062 nan 4.420 nan 0.000 0.241 108 P C 0.338 177.228 177.300 -0.683 0.000 1.191 108 P CA 0.791 63.604 63.100 -0.478 0.000 0.771 108 P CB -0.248 31.092 31.700 -0.601 0.000 0.929 109 Y N 0.084 120.252 120.300 -0.220 0.000 2.681 109 Y HA 0.485 5.035 4.550 0.000 0.000 0.267 109 Y C 1.400 176.849 175.900 -0.752 0.000 1.166 109 Y CA 0.137 57.933 58.100 -0.507 0.000 1.209 109 Y CB 0.250 38.492 38.460 -0.364 0.000 1.161 109 Y HN 0.011 nan 8.280 nan 0.000 0.534 110 G N 0.601 109.164 108.800 -0.394 0.000 2.746 110 G HA2 -0.230 3.730 3.960 0.000 0.000 0.685 110 G HA3 -0.230 3.730 3.960 0.000 0.000 0.685 110 G C 0.122 174.822 174.900 -0.333 0.000 1.350 110 G CA -0.568 44.355 45.100 -0.295 0.000 0.837 110 G HN 0.342 nan 8.290 nan 0.000 0.564 111 Q N 0.297 119.887 119.800 -0.350 0.000 2.435 111 Q HA 0.127 4.467 4.340 0.000 0.000 0.207 111 Q C 2.676 178.575 176.000 -0.168 0.000 0.956 111 Q CA 0.950 56.472 55.803 -0.468 0.000 0.917 111 Q CB 0.061 28.558 28.738 -0.400 0.000 0.997 111 Q HN 1.027 nan 8.270 nan 0.000 0.497 112 G N 1.261 109.982 108.800 -0.132 0.000 2.475 112 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 112 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 112 G C 0.646 175.519 174.900 -0.045 0.000 1.125 112 G CA 0.468 45.527 45.100 -0.068 0.000 0.755 112 G HN 0.159 nan 8.290 nan 0.000 0.565 113 L N 0.523 121.704 121.223 -0.070 0.000 2.309 113 L HA 0.268 4.608 4.340 0.000 0.000 0.282 113 L C -0.339 176.556 176.870 0.041 0.000 1.036 113 L CA -0.760 54.068 54.840 -0.020 0.000 0.806 113 L CB 1.959 43.997 42.059 -0.035 0.000 1.220 113 L HN -0.059 nan 8.230 nan 0.000 0.429 114 D N 3.958 124.413 120.400 0.092 0.000 3.085 114 D HA 0.202 4.842 4.640 0.000 0.000 0.243 114 D C -0.679 175.702 176.300 0.135 0.000 1.232 114 D CA 0.235 54.346 54.000 0.184 0.000 0.913 114 D CB -0.209 40.681 40.800 0.151 0.000 1.108 114 D HN 0.225 nan 8.370 nan 0.000 0.468 115 L N 0.422 121.725 121.223 0.133 0.000 2.386 115 L HA 0.754 5.094 4.340 0.000 0.000 0.271 115 L C -1.256 175.687 176.870 0.122 0.000 0.993 115 L CA -0.622 54.283 54.840 0.108 0.000 0.819 115 L CB 1.731 43.847 42.059 0.095 0.000 1.294 115 L HN 0.051 nan 8.230 nan 0.000 0.414 116 A N 5.542 128.409 122.820 0.078 0.000 2.401 116 A HA 0.793 5.114 4.320 0.000 0.000 0.310 116 A C -1.156 176.427 177.584 -0.001 0.000 1.075 116 A CA -0.581 51.485 52.037 0.048 0.000 0.746 116 A CB 1.344 20.382 19.000 0.063 0.000 1.277 116 A HN 0.652 nan 8.150 nan 0.000 0.425 117 I N 1.799 122.351 120.570 -0.029 0.000 2.404 117 I HA 0.432 4.602 4.170 0.000 0.000 0.293 117 I C -0.926 175.155 176.117 -0.060 0.000 0.992 117 I CA -0.320 60.948 61.300 -0.053 0.000 1.149 117 I CB 1.693 39.654 38.000 -0.064 0.000 1.315 117 I HN 0.471 nan 8.210 nan 0.000 0.446 118 I N 6.205 126.727 120.570 -0.079 0.000 2.410 118 I HA 0.254 4.424 4.170 0.000 0.000 0.286 118 I C -0.091 175.983 176.117 -0.071 0.000 1.009 118 I CA -0.614 60.644 61.300 -0.070 0.000 1.111 118 I CB 1.652 39.606 38.000 -0.077 0.000 1.262 118 I HN 0.462 nan 8.210 nan 0.000 0.443 119 K N 7.595 127.970 120.400 -0.042 0.000 2.250 119 K HA 0.343 4.663 4.320 0.000 0.000 0.285 119 K C -0.735 175.867 176.600 0.003 0.000 1.097 119 K CA -0.680 55.591 56.287 -0.027 0.000 0.913 119 K CB 0.358 32.847 32.500 -0.018 0.000 1.179 119 K HN 0.456 nan 8.250 nan 0.000 0.462 120 L N 2.286 123.515 121.223 0.011 0.000 2.439 120 L HA 0.459 4.799 4.340 0.000 0.000 0.259 120 L C 0.024 176.972 176.870 0.129 0.000 1.129 120 L CA -0.423 54.468 54.840 0.086 0.000 0.803 120 L CB 0.210 42.341 42.059 0.120 0.000 1.161 120 L HN 0.442 nan 8.230 nan 0.000 0.462 121 K N -0.009 120.504 120.400 0.188 0.000 2.132 121 K HA 0.672 4.992 4.320 0.000 0.000 0.241 121 K C -2.577 174.204 176.600 0.302 0.000 1.000 121 K CA -1.719 54.676 56.287 0.181 0.000 0.911 121 K CB 0.799 33.371 32.500 0.120 0.000 1.093 121 K HN 0.539 nan 8.250 nan 0.000 0.460 122 P HA -0.006 nan 4.420 nan 0.000 0.277 122 P C -0.728 176.624 177.300 0.087 0.000 1.276 122 P CA -0.310 62.944 63.100 0.257 0.000 0.788 122 P CB 0.354 32.145 31.700 0.152 0.000 1.114 123 N N 0.276 118.970 118.700 -0.011 0.000 2.371 123 N HA -0.034 4.706 4.740 0.000 0.000 0.243 123 N C 1.166 176.613 175.510 -0.104 0.000 1.287 123 N CA -0.329 52.581 53.050 -0.233 0.000 0.911 123 N CB 0.440 38.833 38.487 -0.155 0.000 1.142 123 N HN 0.440 nan 8.380 nan 0.000 0.451 124 E N 1.562 121.690 120.200 -0.121 0.000 2.335 124 E HA -0.053 4.297 4.350 0.000 0.000 0.191 124 E C -0.326 176.250 176.600 -0.040 0.000 1.150 124 E CA 0.711 57.074 56.400 -0.063 0.000 1.001 124 E CB -0.244 29.418 29.700 -0.064 0.000 1.127 124 E HN 0.494 nan 8.360 nan 0.000 0.462 125 K N -0.717 119.664 120.400 -0.033 0.000 2.553 125 K HA 0.275 4.595 4.320 0.000 0.000 0.205 125 K C 0.866 177.475 176.600 0.014 0.000 1.168 125 K CA 0.162 56.444 56.287 -0.009 0.000 1.043 125 K CB 1.291 33.785 32.500 -0.009 0.000 0.967 125 K HN 0.181 nan 8.250 nan 0.000 0.585 126 G N 2.550 111.362 108.800 0.020 0.000 2.267 126 G HA2 -0.337 3.624 3.960 0.000 0.000 0.257 126 G HA3 -0.337 3.624 3.960 0.000 0.000 0.257 126 G C -0.159 174.784 174.900 0.072 0.000 0.998 126 G CA 0.520 45.645 45.100 0.041 0.000 0.620 126 G HN 0.506 nan 8.290 nan 0.000 0.529 127 E N 1.406 121.658 120.200 0.088 0.000 2.259 127 E HA 0.545 4.895 4.350 0.000 0.000 0.281 127 E C 0.411 177.168 176.600 0.262 0.000 1.037 127 E CA 0.001 56.487 56.400 0.143 0.000 0.854 127 E CB 1.197 30.983 29.700 0.143 0.000 1.051 127 E HN 0.556 nan 8.360 nan 0.000 0.409 128 S N 2.128 117.979 115.700 0.251 0.000 2.646 128 S HA 0.463 4.933 4.470 0.000 0.000 0.276 128 S C 1.251 175.973 174.600 0.204 0.000 1.222 128 S CA -0.370 58.031 58.200 0.335 0.000 1.014 128 S CB 1.694 64.992 63.200 0.164 0.000 0.991 128 S HN 0.695 nan 8.310 nan 0.000 0.533 129 A N 2.216 124.921 122.820 -0.190 0.000 1.915 129 A HA -0.064 4.256 4.320 0.000 0.000 0.220 129 A C 2.236 179.703 177.584 -0.194 0.000 1.198 129 A CA 2.380 54.072 52.037 -0.575 0.000 0.647 129 A CB -2.014 16.525 19.000 -0.768 0.000 0.825 129 A HN 1.284 nan 8.150 nan 0.000 0.456 130 G N -0.279 108.456 108.800 -0.108 0.000 2.469 130 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 130 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 130 G C 1.165 176.048 174.900 -0.027 0.000 1.150 130 G CA 1.326 46.391 45.100 -0.058 0.000 0.763 130 G HN 0.547 nan 8.290 nan 0.000 0.561 131 D N 0.701 121.111 120.400 0.016 0.000 2.092 131 D HA -0.095 4.545 4.640 0.000 0.000 0.193 131 D C 2.666 178.987 176.300 0.036 0.000 0.994 131 D CA 0.818 54.842 54.000 0.040 0.000 0.828 131 D CB -0.430 40.416 40.800 0.077 0.000 0.963 131 D HN 0.339 nan 8.370 nan 0.000 0.450 132 L N -0.054 121.202 121.223 0.055 0.000 2.141 132 L HA 0.014 4.354 4.340 0.000 0.000 0.209 132 L C 0.893 177.686 176.870 -0.128 0.000 1.094 132 L CA 0.731 55.608 54.840 0.062 0.000 0.763 132 L CB -0.118 42.063 42.059 0.203 0.000 0.908 132 L HN -0.068 nan 8.230 nan 0.000 0.437 133 I N -1.045 119.390 120.570 -0.224 0.000 2.545 133 I HA 0.182 4.352 4.170 0.000 0.000 0.292 133 I C -0.159 175.868 176.117 -0.150 0.000 1.040 133 I CA -0.506 60.605 61.300 -0.315 0.000 1.068 133 I CB 1.905 39.617 38.000 -0.480 0.000 1.251 133 I HN -0.066 nan 8.210 nan 0.000 0.424 134 Q N 6.782 126.519 119.800 -0.105 0.000 2.307 134 Q HA 0.286 4.626 4.340 0.000 0.000 0.261 134 Q C -2.344 173.633 176.000 -0.038 0.000 1.051 134 Q CA -1.513 54.259 55.803 -0.051 0.000 0.911 134 Q CB 0.819 29.539 28.738 -0.030 0.000 1.227 134 Q HN 0.293 nan 8.270 nan 0.000 0.418 135 P HA -0.086 nan 4.420 nan 0.000 0.266 135 P C -1.137 176.185 177.300 0.037 0.000 1.186 135 P CA 0.183 63.285 63.100 0.003 0.000 0.767 135 P CB 0.458 32.153 31.700 -0.008 0.000 0.820 136 A N 2.947 125.818 122.820 0.086 0.000 2.540 136 A HA 0.145 4.465 4.320 0.000 0.000 0.239 136 A C 0.449 178.094 177.584 0.102 0.000 1.061 136 A CA -0.157 51.972 52.037 0.152 0.000 0.758 136 A CB -0.485 18.675 19.000 0.265 0.000 0.991 136 A HN 0.639 nan 8.150 nan 0.000 0.502 137 N N 2.254 121.014 118.700 0.100 0.000 2.438 137 N HA 0.430 5.170 4.740 0.000 0.000 0.282 137 N C -1.051 174.503 175.510 0.075 0.000 1.037 137 N CA -0.410 52.680 53.050 0.067 0.000 0.942 137 N CB 1.264 39.781 38.487 0.050 0.000 1.136 137 N HN 0.466 nan 8.380 nan 0.000 0.481 138 I N 2.327 122.936 120.570 0.064 0.000 2.312 138 I HA 0.231 4.401 4.170 0.000 0.000 0.290 138 I C -1.852 174.299 176.117 0.057 0.000 1.008 138 I CA -2.091 59.258 61.300 0.081 0.000 1.226 138 I CB 1.421 39.493 38.000 0.121 0.000 1.371 138 I HN 0.282 nan 8.210 nan 0.000 0.468 139 P HA -0.005 nan 4.420 nan 0.000 0.269 139 P C -0.410 176.917 177.300 0.045 0.000 1.211 139 P CA 0.140 63.274 63.100 0.056 0.000 0.781 139 P CB 1.065 32.801 31.700 0.060 0.000 0.877 140 D N -0.610 119.825 120.400 0.058 0.000 2.123 140 D HA -0.092 4.548 4.640 0.000 0.000 0.200 140 D C 0.120 176.345 176.300 -0.125 0.000 0.976 140 D CA 1.615 55.607 54.000 -0.013 0.000 0.831 140 D CB -0.377 40.456 40.800 0.055 0.000 0.974 140 D HN 0.561 nan 8.370 nan 0.000 0.469 141 H N -0.765 118.318 119.070 0.021 0.000 2.481 141 H HA 0.484 5.040 4.556 0.000 0.000 0.333 141 H C -0.596 174.745 175.328 0.020 0.000 1.066 141 H CA -0.492 55.568 56.048 0.020 0.000 1.209 141 H CB 1.316 31.089 29.762 0.018 0.000 1.445 141 H HN -0.068 nan 8.280 nan 0.000 0.488 142 I N 2.837 123.471 120.570 0.106 0.000 2.355 142 I HA 0.132 4.302 4.170 0.000 0.000 0.288 142 I C -0.475 175.675 176.117 0.056 0.000 0.999 142 I CA -0.376 60.961 61.300 0.062 0.000 1.163 142 I CB 1.088 39.110 38.000 0.036 0.000 1.316 142 I HN 0.583 nan 8.210 nan 0.000 0.454 143 D N 8.227 128.662 120.400 0.058 0.000 2.441 143 D HA 0.336 4.976 4.640 0.000 0.000 0.231 143 D C -0.943 175.394 176.300 0.062 0.000 1.073 143 D CA -0.459 53.572 54.000 0.052 0.000 0.850 143 D CB 1.443 42.279 40.800 0.059 0.000 1.062 143 D HN 0.217 nan 8.370 nan 0.000 0.524 144 I N 3.638 124.213 120.570 0.009 0.000 2.307 144 I HA 0.153 4.323 4.170 0.000 0.000 0.289 144 I C 0.259 176.367 176.117 -0.014 0.000 1.021 144 I CA -0.324 60.975 61.300 -0.001 0.000 1.224 144 I CB 1.419 39.288 38.000 -0.219 0.000 1.376 144 I HN 0.257 nan 8.210 nan 0.000 0.470 145 Q N 4.965 124.779 119.800 0.023 0.000 2.214 145 Q HA 0.383 4.724 4.340 0.000 0.000 0.251 145 Q C -0.235 175.749 176.000 -0.026 0.000 0.936 145 Q CA -0.615 55.181 55.803 -0.011 0.000 0.894 145 Q CB 1.232 29.966 28.738 -0.006 0.000 1.252 145 Q HN 0.395 nan 8.270 nan 0.000 0.448 146 K N 0.374 120.755 120.400 -0.031 0.000 2.382 146 K HA 0.286 4.606 4.320 0.000 0.000 0.275 146 K C 0.484 177.094 176.600 0.015 0.000 1.009 146 K CA 1.018 57.294 56.287 -0.019 0.000 0.970 146 K CB 0.002 32.481 32.500 -0.034 0.000 0.934 146 K HN 0.750 nan 8.250 nan 0.000 0.479 147 G N 2.816 111.654 108.800 0.062 0.000 2.284 147 G HA2 -0.247 3.713 3.960 0.000 0.000 0.247 147 G HA3 -0.247 3.713 3.960 0.000 0.000 0.247 147 G C -0.236 174.657 174.900 -0.011 0.000 1.012 147 G CA 0.300 45.441 45.100 0.070 0.000 0.618 147 G HN 0.752 nan 8.290 nan 0.000 0.521 148 D N 1.630 121.979 120.400 -0.084 0.000 2.525 148 D HA 0.395 5.035 4.640 0.000 0.000 0.235 148 D C 0.758 176.810 176.300 -0.413 0.000 1.137 148 D CA 0.762 54.595 54.000 -0.278 0.000 0.868 148 D CB 0.527 41.135 40.800 -0.320 0.000 1.180 148 D HN 0.448 nan 8.370 nan 0.000 0.465 149 K N 1.838 121.938 120.400 -0.500 0.000 2.164 149 K HA 0.503 4.823 4.320 0.000 0.000 0.258 149 K C -0.770 175.480 176.600 -0.584 0.000 0.951 149 K CA -0.631 55.445 56.287 -0.351 0.000 0.844 149 K CB 1.446 33.879 32.500 -0.112 0.000 1.099 149 K HN 0.399 nan 8.250 nan 0.000 0.435 150 Y N -0.921 119.408 120.300 0.048 0.000 2.669 150 Y HA 0.276 4.826 4.550 0.000 0.000 0.335 150 Y C -0.072 175.867 175.900 0.065 0.000 1.116 150 Y CA -1.145 56.981 58.100 0.043 0.000 1.081 150 Y CB 2.262 40.730 38.460 0.012 0.000 1.297 150 Y HN 0.413 nan 8.280 nan 0.000 0.484 151 S N 1.700 117.573 115.700 0.288 0.000 2.429 151 S HA 0.509 4.979 4.470 0.000 0.000 0.302 151 S C -1.347 173.392 174.600 0.231 0.000 1.115 151 S CA -0.602 57.734 58.200 0.226 0.000 1.095 151 S CB 0.188 63.511 63.200 0.205 0.000 0.987 151 S HN 0.561 nan 8.310 nan 0.000 0.474 152 L N 6.812 128.150 121.223 0.191 0.000 2.280 152 L HA 0.597 4.937 4.340 0.000 0.000 0.287 152 L C -1.427 175.559 176.870 0.193 0.000 1.023 152 L CA -0.680 54.258 54.840 0.164 0.000 0.819 152 L CB 0.658 42.781 42.059 0.106 0.000 1.212 152 L HN 0.646 nan 8.230 nan 0.000 0.420 153 L N 6.117 127.486 121.223 0.243 0.000 2.276 153 L HA 0.789 5.129 4.340 0.000 0.000 0.286 153 L C 0.357 177.311 176.870 0.139 0.000 1.024 153 L CA -0.351 54.604 54.840 0.191 0.000 0.826 153 L CB 1.150 43.349 42.059 0.234 0.000 1.211 153 L HN 0.750 nan 8.230 nan 0.000 0.422 154 G N 1.430 110.257 108.800 0.044 0.000 2.721 154 G HA2 0.522 4.483 3.960 0.000 0.000 0.296 154 G HA3 0.522 4.483 3.960 0.000 0.000 0.296 154 G C -2.053 172.790 174.900 -0.094 0.000 1.383 154 G CA -0.416 44.711 45.100 0.046 0.000 0.788 154 G HN 0.244 nan 8.290 nan 0.000 0.500 155 Y N 1.640 122.084 120.300 0.241 0.000 2.587 155 Y HA 0.367 4.917 4.550 0.000 0.000 0.328 155 Y C -1.832 174.219 175.900 0.252 0.000 0.980 155 Y CA -2.091 56.158 58.100 0.250 0.000 1.272 155 Y CB 1.980 40.562 38.460 0.204 0.000 1.094 155 Y HN 0.164 nan 8.280 nan 0.000 0.503 156 P HA -0.063 nan 4.420 nan 0.000 0.273 156 P C 0.214 177.707 177.300 0.321 0.000 1.319 156 P CA 0.263 63.565 63.100 0.338 0.000 0.885 156 P CB 0.568 32.475 31.700 0.345 0.000 1.015 157 Y N 6.071 126.479 120.300 0.181 0.000 2.089 157 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 157 Y C 2.096 178.069 175.900 0.123 0.000 1.139 157 Y CA 1.845 60.009 58.100 0.106 0.000 1.123 157 Y CB -0.597 37.902 38.460 0.064 0.000 0.980 157 Y HN 0.219 nan 8.280 nan 0.000 0.493 158 N N -0.851 117.898 118.700 0.081 0.000 2.381 158 N HA -0.206 4.534 4.740 0.000 0.000 0.182 158 N C 1.653 177.186 175.510 0.038 0.000 1.025 158 N CA 1.130 54.173 53.050 -0.013 0.000 0.888 158 N CB -0.417 38.161 38.487 0.152 0.000 0.965 158 N HN 0.487 nan 8.380 nan 0.000 0.438 159 Y N 0.395 120.682 120.300 -0.021 0.000 2.176 159 Y HA 0.077 4.627 4.550 0.000 0.000 0.291 159 Y C 0.976 176.838 175.900 -0.063 0.000 1.122 159 Y CA 0.956 59.032 58.100 -0.041 0.000 1.128 159 Y CB 0.004 38.442 38.460 -0.036 0.000 1.005 159 Y HN -0.142 nan 8.280 nan 0.000 0.509 160 S N 0.452 116.142 115.700 -0.017 0.000 2.708 160 S HA 0.563 5.033 4.470 0.000 0.000 0.141 160 S C -0.775 173.902 174.600 0.128 0.000 1.349 160 S CA -0.302 57.877 58.200 -0.036 0.000 1.206 160 S CB -1.042 62.130 63.200 -0.048 0.000 1.603 160 S HN 0.613 nan 8.310 nan 0.000 0.415 161 A N 1.691 124.512 122.820 0.002 0.000 2.624 161 A HA 0.359 4.679 4.320 0.000 0.000 0.231 161 A C 0.661 178.388 177.584 0.238 0.000 1.034 161 A CA 1.437 53.454 52.037 -0.034 0.000 0.754 161 A CB -0.590 18.195 19.000 -0.357 0.000 0.953 161 A HN 1.429 nan 8.150 nan 0.000 0.509 162 Y N -0.278 120.226 120.300 0.340 0.000 4.539 162 Y HA -0.263 4.288 4.550 0.000 0.000 0.310 162 Y C 1.211 177.419 175.900 0.513 0.000 1.063 162 Y CA 1.079 59.398 58.100 0.365 0.000 1.767 162 Y CB -2.139 36.555 38.460 0.391 0.000 0.963 162 Y HN 0.648 nan 8.280 nan 0.000 0.425 163 S N 0.924 116.976 115.700 0.588 0.000 2.617 163 S HA 0.569 5.040 4.470 0.000 0.000 0.269 163 S C -0.268 174.652 174.600 0.534 0.000 1.292 163 S CA -0.547 57.979 58.200 0.543 0.000 1.010 163 S CB 1.860 65.225 63.200 0.275 0.000 0.944 163 S HN 0.258 nan 8.310 nan 0.000 0.536 164 L N 2.860 124.254 121.223 0.283 0.000 2.280 164 L HA 0.531 4.871 4.340 0.000 0.000 0.287 164 L C -1.732 175.052 176.870 -0.144 0.000 1.023 164 L CA -0.237 54.495 54.840 -0.180 0.000 0.819 164 L CB 0.080 41.953 42.059 -0.310 0.000 1.212 164 L HN 0.561 nan 8.230 nan 0.000 0.420 165 Y N 3.051 123.273 120.300 -0.130 0.000 2.409 165 Y HA 0.482 5.032 4.550 0.000 0.000 0.339 165 Y C -0.036 175.767 175.900 -0.163 0.000 1.033 165 Y CA -0.256 57.728 58.100 -0.193 0.000 1.094 165 Y CB 1.744 39.968 38.460 -0.392 0.000 1.210 165 Y HN 0.555 nan 8.280 nan 0.000 0.456 166 Q N 2.243 122.012 119.800 -0.051 0.000 2.325 166 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 166 Q C -1.341 174.741 176.000 0.137 0.000 0.968 166 Q CA -0.449 55.388 55.803 0.056 0.000 0.877 166 Q CB 0.886 29.651 28.738 0.045 0.000 1.253 166 Q HN 0.723 nan 8.270 nan 0.000 0.448 167 S N 3.695 119.541 115.700 0.244 0.000 2.454 167 S HA 0.237 4.707 4.470 0.000 0.000 0.306 167 S C -0.901 173.860 174.600 0.267 0.000 1.100 167 S CA -0.671 57.754 58.200 0.374 0.000 1.087 167 S CB 1.682 65.148 63.200 0.444 0.000 1.019 167 S HN 0.680 nan 8.310 nan 0.000 0.480 168 Q N 3.327 123.282 119.800 0.258 0.000 2.286 168 Q HA 0.488 4.828 4.340 0.000 0.000 0.257 168 Q C -0.728 175.409 176.000 0.229 0.000 0.941 168 Q CA -0.353 55.575 55.803 0.208 0.000 0.912 168 Q CB 0.416 29.262 28.738 0.180 0.000 1.192 168 Q HN 0.806 nan 8.270 nan 0.000 0.410 169 I N 0.070 120.762 120.570 0.204 0.000 2.740 169 I HA 0.627 4.797 4.170 0.000 0.000 0.303 169 I C -1.081 175.166 176.117 0.218 0.000 1.044 169 I CA -0.968 60.483 61.300 0.251 0.000 1.064 169 I CB 2.218 40.332 38.000 0.191 0.000 1.249 169 I HN 0.599 nan 8.210 nan 0.000 0.433 170 E N 5.506 125.894 120.200 0.313 0.000 2.165 170 E HA 0.359 4.710 4.350 0.000 0.000 0.266 170 E C -1.010 175.783 176.600 0.322 0.000 0.889 170 E CA -0.958 55.606 56.400 0.273 0.000 0.756 170 E CB 1.286 31.187 29.700 0.335 0.000 1.131 170 E HN 0.566 nan 8.360 nan 0.000 0.411 171 M N 5.546 125.266 119.600 0.201 0.000 2.427 171 M HA 0.071 4.551 4.480 0.000 0.000 0.345 171 M C -0.009 176.419 176.300 0.212 0.000 1.653 171 M CA 0.340 55.753 55.300 0.188 0.000 1.138 171 M CB -0.663 31.977 32.600 0.066 0.000 1.995 171 M HN 0.664 nan 8.290 nan 0.000 0.459 172 F N 4.292 124.236 119.950 -0.010 0.000 2.444 172 F HA 0.281 4.808 4.527 0.000 0.000 0.227 172 F C 0.442 176.217 175.800 -0.043 0.000 1.217 172 F CA -0.176 57.781 58.000 -0.071 0.000 0.983 172 F CB 0.089 38.850 39.000 -0.399 0.000 1.355 172 F HN 0.436 nan 8.300 nan 0.000 0.636 173 N N 1.494 119.585 118.700 -1.014 0.000 2.456 173 N HA 0.202 4.942 4.740 0.000 0.000 0.288 173 N C -0.152 175.157 175.510 -0.335 0.000 1.059 173 N CA 0.228 52.797 53.050 -0.802 0.000 0.946 173 N CB 0.811 38.621 38.487 -1.128 0.000 1.150 173 N HN 0.426 nan 8.380 nan 0.000 0.479 174 D N 0.180 120.439 120.400 -0.236 0.000 4.207 174 D HA -0.256 4.384 4.640 0.000 0.000 0.160 174 D C 0.046 176.273 176.300 -0.121 0.000 0.724 174 D CA 1.833 55.748 54.000 -0.142 0.000 1.104 174 D CB -0.774 39.967 40.800 -0.098 0.000 0.509 174 D HN 0.473 nan 8.370 nan 0.000 0.475 175 S N 1.214 116.900 115.700 -0.023 0.000 2.568 175 S HA 0.125 4.595 4.470 0.000 0.000 0.232 175 S C 0.443 175.199 174.600 0.260 0.000 0.975 175 S CA -0.150 58.126 58.200 0.127 0.000 0.949 175 S CB 0.708 64.067 63.200 0.266 0.000 0.829 175 S HN 0.210 nan 8.310 nan 0.000 0.479 176 Q N 0.756 120.613 119.800 0.095 0.000 2.199 176 Q HA 0.626 4.967 4.340 0.000 0.000 0.232 176 Q C -1.000 175.053 176.000 0.089 0.000 0.969 176 Q CA -0.806 54.980 55.803 -0.029 0.000 0.925 176 Q CB 0.901 29.657 28.738 0.028 0.000 1.198 176 Q HN 0.509 nan 8.270 nan 0.000 0.494 177 Y N -2.974 117.299 120.300 -0.046 0.000 2.638 177 Y HA 0.487 5.037 4.550 0.000 0.000 0.334 177 Y C -1.671 174.090 175.900 -0.232 0.000 1.182 177 Y CA -1.512 56.531 58.100 -0.096 0.000 1.102 177 Y CB 0.280 38.812 38.460 0.120 0.000 1.343 177 Y HN 0.423 nan 8.280 nan 0.000 0.463 178 F N 1.467 121.572 119.950 0.259 0.000 2.370 178 F HA 0.831 5.358 4.527 0.000 0.000 0.324 178 F C 1.011 176.950 175.800 0.232 0.000 1.116 178 F CA 0.525 58.603 58.000 0.131 0.000 1.123 178 F CB 1.731 40.763 39.000 0.052 0.000 1.238 178 F HN 0.985 nan 8.300 nan 0.000 0.536 179 G N 0.478 109.502 108.800 0.373 0.000 2.345 179 G HA2 0.123 4.083 3.960 0.000 0.000 0.310 179 G HA3 0.123 4.083 3.960 0.000 0.000 0.310 179 G C -2.526 172.496 174.900 0.203 0.000 1.476 179 G CA -1.219 44.069 45.100 0.314 0.000 0.978 179 G HN 0.593 nan 8.290 nan 0.000 0.656 180 Y N 1.744 122.092 120.300 0.080 0.000 2.350 180 Y HA 0.621 5.171 4.550 0.000 0.000 0.340 180 Y C 0.717 176.577 175.900 -0.067 0.000 1.006 180 Y CA 0.610 58.662 58.100 -0.080 0.000 1.166 180 Y CB 1.159 39.405 38.460 -0.357 0.000 1.168 180 Y HN 0.918 nan 8.280 nan 0.000 0.502 181 T N 3.222 117.232 114.554 -0.907 0.000 2.900 181 T HA 0.681 5.031 4.350 0.000 0.000 0.303 181 T C -1.037 173.216 174.700 -0.744 0.000 1.142 181 T CA -0.987 60.737 62.100 -0.626 0.000 1.007 181 T CB 2.326 70.939 68.868 -0.426 0.000 1.156 181 T HN 0.772 nan 8.240 nan 0.000 0.490 182 E N 0.315 120.302 120.200 -0.355 0.000 2.459 182 E HA 0.630 4.980 4.350 0.000 0.000 0.275 182 E C -1.219 175.400 176.600 0.033 0.000 0.987 182 E CA -1.347 54.959 56.400 -0.157 0.000 0.828 182 E CB 1.368 31.050 29.700 -0.029 0.000 1.428 182 E HN 0.422 nan 8.360 nan 0.000 0.457 183 V N 1.055 121.022 119.914 0.088 0.000 2.644 183 V HA 0.232 4.352 4.120 0.000 0.000 0.305 183 V C 1.345 177.556 176.094 0.194 0.000 1.053 183 V CA 2.158 64.539 62.300 0.135 0.000 1.186 183 V CB 0.038 31.939 31.823 0.131 0.000 0.895 183 V HN 1.048 nan 8.190 nan 0.000 0.490 184 G N 3.985 112.902 108.800 0.195 0.000 2.278 184 G HA2 -0.235 3.725 3.960 0.000 0.000 0.210 184 G HA3 -0.235 3.725 3.960 0.000 0.000 0.210 184 G C 0.777 175.832 174.900 0.258 0.000 1.000 184 G CA 0.223 45.463 45.100 0.233 0.000 0.635 184 G HN 0.583 nan 8.290 nan 0.000 0.495 185 N N 1.231 120.068 118.700 0.228 0.000 2.515 185 N HA 0.090 4.830 4.740 0.000 0.000 0.185 185 N C 0.775 176.498 175.510 0.354 0.000 1.109 185 N CA 0.780 53.958 53.050 0.214 0.000 0.903 185 N CB 0.040 38.544 38.487 0.029 0.000 0.969 185 N HN 0.442 nan 8.380 nan 0.000 0.450 186 S N -0.546 115.361 115.700 0.346 0.000 2.552 186 S HA 0.241 4.711 4.470 0.000 0.000 0.289 186 S C 1.387 176.101 174.600 0.190 0.000 1.304 186 S CA 0.525 58.906 58.200 0.300 0.000 1.063 186 S CB 0.743 64.081 63.200 0.229 0.000 0.848 186 S HN 0.551 nan 8.310 nan 0.000 0.499 187 G N 2.668 111.540 108.800 0.120 0.000 2.162 187 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 187 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 187 G C 0.246 175.240 174.900 0.156 0.000 0.976 187 G CA 0.220 45.374 45.100 0.089 0.000 0.655 187 G HN 0.722 nan 8.290 nan 0.000 0.533 188 S N 0.499 116.330 115.700 0.219 0.000 2.558 188 S HA 0.458 4.928 4.470 0.000 0.000 0.288 188 S C 1.057 175.725 174.600 0.113 0.000 1.318 188 S CA 0.361 58.680 58.200 0.200 0.000 1.056 188 S CB 1.146 64.456 63.200 0.182 0.000 0.853 188 S HN 1.314 nan 8.310 nan 0.000 0.505 189 G N 2.170 111.058 108.800 0.147 0.000 2.353 189 G HA2 0.510 4.470 3.960 0.000 0.000 0.284 189 G HA3 0.510 4.470 3.960 0.000 0.000 0.284 189 G C -0.454 174.341 174.900 -0.174 0.000 1.172 189 G CA -0.595 44.476 45.100 -0.048 0.000 0.854 189 G HN 0.686 nan 8.290 nan 0.000 0.485 190 I N 2.008 122.253 120.570 -0.542 0.000 2.321 190 I HA 0.339 4.509 4.170 0.000 0.000 0.291 190 I C -0.813 174.914 176.117 -0.649 0.000 0.998 190 I CA -0.397 60.654 61.300 -0.416 0.000 1.227 190 I CB 1.123 38.832 38.000 -0.485 0.000 1.368 190 I HN 0.219 nan 8.210 nan 0.000 0.466 191 F N 4.496 124.375 119.950 -0.118 0.000 2.495 191 F HA 0.347 4.874 4.527 0.000 0.000 0.327 191 F C 0.539 176.328 175.800 -0.019 0.000 1.103 191 F CA -1.030 56.911 58.000 -0.099 0.000 0.949 191 F CB 1.090 40.041 39.000 -0.081 0.000 1.142 191 F HN 0.489 nan 8.300 nan 0.000 0.457 192 N N 1.774 120.552 118.700 0.130 0.000 2.285 192 N HA 0.088 4.828 4.740 0.000 0.000 0.262 192 N C 0.950 176.589 175.510 0.216 0.000 1.299 192 N CA -0.369 52.818 53.050 0.229 0.000 0.930 192 N CB 0.125 38.699 38.487 0.145 0.000 1.157 192 N HN 0.648 nan 8.380 nan 0.000 0.532 193 L N -3.092 118.245 121.223 0.190 0.000 2.265 193 L HA 0.111 4.451 4.340 0.000 0.000 0.215 193 L C 1.342 178.256 176.870 0.073 0.000 1.117 193 L CA 1.497 56.405 54.840 0.114 0.000 0.782 193 L CB -0.586 41.525 42.059 0.086 0.000 0.914 193 L HN 0.514 nan 8.230 nan 0.000 0.441 194 K N 0.470 120.916 120.400 0.077 0.000 2.487 194 K HA 0.275 4.595 4.320 0.000 0.000 0.192 194 K C 1.069 177.687 176.600 0.030 0.000 1.027 194 K CA 0.524 56.839 56.287 0.047 0.000 1.054 194 K CB -0.098 32.432 32.500 0.051 0.000 0.824 194 K HN 0.607 nan 8.250 nan 0.000 0.510 195 G N 2.163 110.992 108.800 0.048 0.000 2.149 195 G HA2 -0.255 3.705 3.960 0.000 0.000 0.235 195 G HA3 -0.255 3.705 3.960 0.000 0.000 0.235 195 G C -0.665 174.336 174.900 0.168 0.000 1.018 195 G CA -0.090 45.007 45.100 -0.004 0.000 0.728 195 G HN 0.387 nan 8.290 nan 0.000 0.508 196 E N -0.673 119.660 120.200 0.222 0.000 2.179 196 E HA 0.553 4.903 4.350 0.000 0.000 0.275 196 E C -0.045 176.625 176.600 0.116 0.000 0.945 196 E CA -1.180 55.337 56.400 0.195 0.000 0.792 196 E CB 2.120 31.872 29.700 0.087 0.000 1.125 196 E HN 0.169 nan 8.360 nan 0.000 0.397 197 L N 4.849 126.054 121.223 -0.029 0.000 2.433 197 L HA 0.095 4.435 4.340 0.000 0.000 0.275 197 L C 0.361 176.988 176.870 -0.405 0.000 1.128 197 L CA 0.696 55.222 54.840 -0.522 0.000 0.875 197 L CB 0.091 41.936 42.059 -0.357 0.000 1.171 197 L HN 0.699 nan 8.230 nan 0.000 0.463 198 I N 1.657 121.837 120.570 -0.649 0.000 4.227 198 I HA 0.642 4.812 4.170 0.000 0.000 0.334 198 I C 0.600 175.976 176.117 -1.236 0.000 1.341 198 I CA 0.192 61.109 61.300 -0.639 0.000 1.123 198 I CB 0.241 37.983 38.000 -0.429 0.000 1.097 198 I HN 0.616 nan 8.210 nan 0.000 0.399 199 G N 1.205 109.067 108.800 -1.564 0.000 2.441 199 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 199 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 199 G C -2.247 172.006 174.900 -1.079 0.000 1.393 199 G CA -0.475 43.575 45.100 -1.750 0.000 0.796 199 G HN -0.015 nan 8.290 nan 0.000 0.494 200 I N -0.133 120.010 120.570 -0.712 0.000 2.647 200 I HA 0.469 4.640 4.170 0.000 0.000 0.295 200 I C -0.103 175.887 176.117 -0.213 0.000 1.078 200 I CA -0.795 60.321 61.300 -0.307 0.000 1.048 200 I CB 2.201 40.155 38.000 -0.076 0.000 1.239 200 I HN 0.732 nan 8.210 nan 0.000 0.421 201 H N 3.459 122.459 119.070 -0.117 0.000 2.690 201 H HA 0.386 4.942 4.556 0.000 0.000 0.365 201 H C 0.462 175.821 175.328 0.053 0.000 1.142 201 H CA 1.038 57.105 56.048 0.033 0.000 1.417 201 H CB 1.262 31.091 29.762 0.112 0.000 1.446 201 H HN 0.520 nan 8.280 nan 0.000 0.599 202 S N 1.616 116.837 115.700 -0.799 0.000 3.186 202 S HA 0.484 4.954 4.470 0.000 0.000 0.253 202 S C 0.553 174.878 174.600 -0.459 0.000 1.071 202 S CA 0.542 58.483 58.200 -0.431 0.000 0.796 202 S CB 0.032 63.130 63.200 -0.170 0.000 0.818 202 S HN 1.071 nan 8.310 nan 0.000 0.498 203 G N 0.797 109.244 108.800 -0.588 0.000 2.566 203 G HA2 0.341 4.302 3.960 0.000 0.000 0.138 203 G HA3 0.341 4.302 3.960 0.000 0.000 0.138 203 G C -1.964 172.868 174.900 -0.115 0.000 1.133 203 G CA -0.641 44.334 45.100 -0.208 0.000 1.037 203 G HN 0.366 nan 8.290 nan 0.000 0.491 204 K N -0.648 119.691 120.400 -0.101 0.000 2.482 204 K HA 0.731 5.051 4.320 0.000 0.000 0.257 204 K C -0.371 176.166 176.600 -0.105 0.000 0.969 204 K CA -0.252 55.965 56.287 -0.118 0.000 0.842 204 K CB 2.559 34.993 32.500 -0.111 0.000 1.359 204 K HN 1.462 nan 8.250 nan 0.000 0.441 205 G N -0.699 108.034 108.800 -0.112 0.000 2.315 205 G HA2 0.424 4.385 3.960 0.000 0.000 0.294 205 G HA3 0.424 4.385 3.960 0.000 0.000 0.294 205 G C 0.026 174.891 174.900 -0.059 0.000 1.300 205 G CA 0.293 45.349 45.100 -0.073 0.000 0.843 205 G HN 0.902 nan 8.290 nan 0.000 0.527 206 G N -0.199 108.588 108.800 -0.022 0.000 2.687 206 G HA2 -0.041 3.919 3.960 0.000 0.000 0.303 206 G HA3 -0.041 3.919 3.960 0.000 0.000 0.303 206 G C 1.005 175.926 174.900 0.036 0.000 1.209 206 G CA 1.811 46.917 45.100 0.011 0.000 0.968 206 G HN 1.846 nan 8.290 nan 0.000 0.549 207 Q N 1.565 121.404 119.800 0.064 0.000 2.837 207 Q HA 0.257 4.597 4.340 0.000 0.000 0.187 207 Q C 1.286 177.323 176.000 0.062 0.000 1.175 207 Q CA 0.804 56.665 55.803 0.098 0.000 1.271 207 Q CB -0.222 28.569 28.738 0.088 0.000 1.349 207 Q HN 1.097 nan 8.270 nan 0.000 0.694 208 H N 2.236 121.288 119.070 -0.030 0.000 3.440 208 H HA -0.018 4.538 4.556 0.000 0.000 0.232 208 H C -0.473 174.830 175.328 -0.041 0.000 1.130 208 H CA 0.512 56.543 56.048 -0.028 0.000 1.459 208 H CB -1.582 28.165 29.762 -0.025 0.000 1.607 208 H HN 0.750 nan 8.280 nan 0.000 0.515 209 N N 3.441 122.071 118.700 -0.117 0.000 2.985 209 N HA -0.240 4.500 4.740 0.000 0.000 0.303 209 N C -0.735 174.591 175.510 -0.305 0.000 1.067 209 N CA 0.534 53.486 53.050 -0.164 0.000 0.835 209 N CB -1.177 37.252 38.487 -0.097 0.000 0.965 209 N HN 0.633 nan 8.380 nan 0.000 0.616 210 L N 1.137 122.149 121.223 -0.352 0.000 2.395 210 L HA 0.341 4.681 4.340 0.000 0.000 0.269 210 L C -1.429 175.232 176.870 -0.347 0.000 1.133 210 L CA -1.952 52.632 54.840 -0.426 0.000 0.812 210 L CB 0.743 42.523 42.059 -0.465 0.000 1.125 210 L HN 0.232 nan 8.230 nan 0.000 0.452 211 P HA 0.041 nan 4.420 nan 0.000 0.264 211 P C -1.013 175.857 177.300 -0.716 0.000 1.193 211 P CA 0.401 63.302 63.100 -0.331 0.000 0.763 211 P CB 0.280 31.872 31.700 -0.179 0.000 0.810 212 I N 0.133 120.467 120.570 -0.394 0.000 2.689 212 I HA 0.869 5.039 4.170 0.000 0.000 0.299 212 I C 0.024 176.138 176.117 -0.005 0.000 1.059 212 I CA -1.012 60.138 61.300 -0.250 0.000 1.055 212 I CB 2.591 40.526 38.000 -0.108 0.000 1.243 212 I HN 0.323 nan 8.210 nan 0.000 0.425 213 G N 3.283 112.277 108.800 0.323 0.000 3.015 213 G HA2 0.668 4.628 3.960 0.000 0.000 0.281 213 G HA3 0.668 4.628 3.960 0.000 0.000 0.281 213 G C -1.476 173.378 174.900 -0.077 0.000 1.386 213 G CA -0.811 44.330 45.100 0.069 0.000 0.959 213 G HN 0.469 nan 8.290 nan 0.000 0.522 214 V N 0.704 120.437 119.914 -0.302 0.000 2.357 214 V HA 0.448 4.568 4.120 0.000 0.000 0.284 214 V C -1.038 174.799 176.094 -0.430 0.000 1.018 214 V CA -0.465 61.731 62.300 -0.174 0.000 0.841 214 V CB 0.587 32.387 31.823 -0.038 0.000 0.991 214 V HN 0.460 nan 8.190 nan 0.000 0.437 215 F N 4.077 123.995 119.950 -0.054 0.000 2.399 215 F HA 0.493 5.020 4.527 0.000 0.000 0.334 215 F C 0.819 176.658 175.800 0.065 0.000 1.097 215 F CA -0.654 57.249 58.000 -0.162 0.000 1.076 215 F CB 1.082 39.986 39.000 -0.159 0.000 1.162 215 F HN 0.396 nan 8.300 nan 0.000 0.495 216 F N 0.761 120.683 119.950 -0.047 0.000 2.802 216 F HA -0.044 4.483 4.527 0.000 0.000 0.300 216 F C 1.707 177.464 175.800 -0.072 0.000 1.168 216 F CA 0.097 58.033 58.000 -0.106 0.000 1.433 216 F CB -1.621 37.294 39.000 -0.143 0.000 1.115 216 F HN 0.504 nan 8.300 nan 0.000 0.582 217 N N 0.330 119.120 118.700 0.149 0.000 2.467 217 N HA -0.074 4.666 4.740 0.000 0.000 0.184 217 N C 1.108 176.642 175.510 0.040 0.000 1.106 217 N CA -0.274 52.817 53.050 0.069 0.000 0.892 217 N CB 0.100 38.615 38.487 0.047 0.000 0.969 217 N HN 0.122 nan 8.380 nan 0.000 0.454 218 R N 1.872 122.401 120.500 0.049 0.000 2.585 218 R HA 0.013 4.353 4.340 0.000 0.000 0.275 218 R C -0.723 175.565 176.300 -0.019 0.000 1.018 218 R CA 0.148 56.255 56.100 0.012 0.000 1.072 218 R CB 0.533 30.833 30.300 0.001 0.000 0.953 218 R HN 0.083 nan 8.270 nan 0.000 0.419 219 K N 4.963 125.360 120.400 -0.005 0.000 2.174 219 K HA 0.326 4.646 4.320 0.000 0.000 0.275 219 K C -0.120 176.484 176.600 0.007 0.000 1.015 219 K CA -0.410 55.880 56.287 0.004 0.000 0.933 219 K CB 1.164 33.680 32.500 0.028 0.000 1.025 219 K HN 0.547 nan 8.250 nan 0.000 0.463 220 I N -2.321 118.261 120.570 0.020 0.000 2.785 220 I HA 0.490 4.660 4.170 0.000 0.000 0.302 220 I C -0.232 175.948 176.117 0.105 0.000 1.069 220 I CA -0.790 60.546 61.300 0.060 0.000 1.045 220 I CB 2.276 40.308 38.000 0.053 0.000 1.236 220 I HN 0.494 nan 8.210 nan 0.000 0.429 221 S N 2.625 118.426 115.700 0.168 0.000 2.593 221 S HA 0.098 4.568 4.470 0.000 0.000 0.269 221 S C 1.333 175.827 174.600 -0.177 0.000 1.334 221 S CA 0.367 58.610 58.200 0.072 0.000 1.015 221 S CB 1.297 64.582 63.200 0.141 0.000 0.912 221 S HN 0.877 nan 8.310 nan 0.000 0.541 222 S N 2.760 118.019 115.700 -0.734 0.000 2.365 222 S HA -0.141 4.329 4.470 0.000 0.000 0.225 222 S C 2.030 176.331 174.600 -0.499 0.000 1.039 222 S CA 1.891 59.574 58.200 -0.862 0.000 1.033 222 S CB -0.960 61.192 63.200 -1.747 0.000 0.887 222 S HN 0.717 nan 8.310 nan 0.000 0.447 223 L N -1.279 119.638 121.223 -0.509 0.000 2.197 223 L HA -0.135 4.205 4.340 0.000 0.000 0.215 223 L C 1.757 178.281 176.870 -0.577 0.000 1.095 223 L CA 1.981 56.503 54.840 -0.529 0.000 0.764 223 L CB -1.754 39.936 42.059 -0.615 0.000 0.897 223 L HN 0.429 nan 8.230 nan 0.000 0.436 224 Y N 0.634 120.856 120.300 -0.130 0.000 2.462 224 Y HA 0.201 4.751 4.550 0.000 0.000 0.261 224 Y C 1.836 177.686 175.900 -0.083 0.000 1.146 224 Y CA -0.001 58.036 58.100 -0.105 0.000 1.283 224 Y CB 0.219 38.680 38.460 0.001 0.000 1.090 224 Y HN 0.133 nan 8.280 nan 0.000 0.526 225 S N 0.686 116.391 115.700 0.008 0.000 2.528 225 S HA 0.114 4.584 4.470 0.000 0.000 0.277 225 S C 1.423 175.990 174.600 -0.055 0.000 1.297 225 S CA -0.497 57.699 58.200 -0.006 0.000 1.052 225 S CB 0.852 64.012 63.200 -0.067 0.000 0.917 225 S HN 0.216 nan 8.310 nan 0.000 0.492 226 V N 3.041 122.934 119.914 -0.035 0.000 2.469 226 V HA -0.080 4.041 4.120 0.000 0.000 0.251 226 V C 1.931 177.992 176.094 -0.055 0.000 1.064 226 V CA 1.775 64.043 62.300 -0.054 0.000 1.066 226 V CB -0.774 31.024 31.823 -0.042 0.000 0.667 226 V HN 0.764 nan 8.190 nan 0.000 0.461 227 D N -0.216 120.155 120.400 -0.048 0.000 2.347 227 D HA -0.022 4.619 4.640 0.000 0.000 0.215 227 D C 0.545 176.807 176.300 -0.063 0.000 0.976 227 D CA 0.377 54.350 54.000 -0.044 0.000 0.884 227 D CB -0.260 40.522 40.800 -0.031 0.000 0.915 227 D HN 0.496 nan 8.370 nan 0.000 0.526 228 N N 0.613 119.252 118.700 -0.102 0.000 2.738 228 N HA -0.147 4.593 4.740 0.000 0.000 0.249 228 N C -0.916 174.501 175.510 -0.154 0.000 1.047 228 N CA 0.702 53.656 53.050 -0.160 0.000 0.707 228 N CB -1.604 36.813 38.487 -0.117 0.000 0.937 228 N HN 0.074 nan 8.380 nan 0.000 0.545 229 T N 0.816 115.287 114.554 -0.138 0.000 2.779 229 T HA 0.482 4.832 4.350 0.000 0.000 0.280 229 T C 0.464 175.108 174.700 -0.094 0.000 0.987 229 T CA -0.383 61.682 62.100 -0.059 0.000 0.966 229 T CB 0.687 69.548 68.868 -0.012 0.000 0.933 229 T HN 0.040 nan 8.240 nan 0.000 0.442 230 F N 1.340 121.293 119.950 0.005 0.000 2.410 230 F HA 0.439 4.967 4.527 0.000 0.000 0.334 230 F C 1.768 177.575 175.800 0.012 0.000 1.134 230 F CA 0.411 58.418 58.000 0.011 0.000 1.227 230 F CB 0.532 39.535 39.000 0.006 0.000 1.194 230 F HN 0.816 nan 8.300 nan 0.000 0.571 231 G N 1.419 110.363 108.800 0.239 0.000 2.280 231 G HA2 -0.319 3.641 3.960 0.000 0.000 0.282 231 G HA3 -0.319 3.641 3.960 0.000 0.000 0.282 231 G C -0.095 174.846 174.900 0.068 0.000 1.000 231 G CA 0.543 45.724 45.100 0.134 0.000 0.751 231 G HN 0.650 nan 8.290 nan 0.000 0.515 232 D N -0.034 120.392 120.400 0.044 0.000 2.387 232 D HA 0.565 5.205 4.640 0.000 0.000 0.251 232 D C 1.328 177.619 176.300 -0.015 0.000 1.141 232 D CA 0.452 54.456 54.000 0.006 0.000 0.987 232 D CB 0.737 41.534 40.800 -0.006 0.000 1.116 232 D HN 0.292 nan 8.370 nan 0.000 0.491 233 T N -0.259 114.270 114.554 -0.042 0.000 2.913 233 T HA 0.062 4.412 4.350 0.000 0.000 0.297 233 T C 1.563 176.196 174.700 -0.112 0.000 1.029 233 T CA -0.830 61.234 62.100 -0.060 0.000 1.104 233 T CB 0.728 69.565 68.868 -0.053 0.000 0.964 233 T HN 0.347 nan 8.240 nan 0.000 0.532 234 L N 2.274 123.397 121.223 -0.167 0.000 2.129 234 L HA -0.006 4.335 4.340 0.000 0.000 0.212 234 L C 2.194 178.827 176.870 -0.395 0.000 1.087 234 L CA 2.644 57.264 54.840 -0.366 0.000 0.757 234 L CB -1.837 39.976 42.059 -0.409 0.000 0.896 234 L HN 0.995 nan 8.230 nan 0.000 0.434 235 G N 0.136 108.801 108.800 -0.225 0.000 2.421 235 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 235 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 235 G C 1.381 176.167 174.900 -0.191 0.000 1.171 235 G CA 0.617 45.588 45.100 -0.216 0.000 0.775 235 G HN 0.441 nan 8.290 nan 0.000 0.543 236 N N 0.742 119.366 118.700 -0.126 0.000 2.188 236 N HA -0.082 4.658 4.740 0.000 0.000 0.184 236 N C 1.810 177.270 175.510 -0.085 0.000 1.018 236 N CA 1.286 54.280 53.050 -0.092 0.000 0.858 236 N CB -0.316 38.127 38.487 -0.073 0.000 0.989 236 N HN 0.313 nan 8.380 nan 0.000 0.426 237 D N 0.476 120.825 120.400 -0.085 0.000 2.104 237 D HA -0.101 4.539 4.640 0.000 0.000 0.194 237 D C 1.869 178.149 176.300 -0.033 0.000 0.994 237 D CA 0.547 54.535 54.000 -0.021 0.000 0.830 237 D CB 0.035 40.880 40.800 0.075 0.000 0.959 237 D HN -0.070 nan 8.370 nan 0.000 0.452 238 L N 1.107 122.259 121.223 -0.117 0.000 1.990 238 L HA -0.188 4.152 4.340 0.000 0.000 0.213 238 L C 2.247 179.053 176.870 -0.107 0.000 1.072 238 L CA 1.721 56.472 54.840 -0.149 0.000 0.755 238 L CB -0.943 40.899 42.059 -0.362 0.000 0.889 238 L HN 0.118 nan 8.230 nan 0.000 0.432 239 K N -0.377 119.959 120.400 -0.106 0.000 2.113 239 K HA -0.221 4.099 4.320 0.000 0.000 0.208 239 K C 2.036 178.607 176.600 -0.048 0.000 1.047 239 K CA 1.396 57.644 56.287 -0.066 0.000 0.928 239 K CB -0.231 32.237 32.500 -0.054 0.000 0.716 239 K HN 0.408 nan 8.250 nan 0.000 0.446 240 K N 0.880 121.253 120.400 -0.045 0.000 1.984 240 K HA -0.140 4.180 4.320 0.000 0.000 0.209 240 K C 2.245 178.825 176.600 -0.033 0.000 1.046 240 K CA 1.555 57.822 56.287 -0.033 0.000 0.934 240 K CB -0.197 32.286 32.500 -0.028 0.000 0.717 240 K HN 0.219 nan 8.250 nan 0.000 0.438 241 R N 1.083 121.563 120.500 -0.034 0.000 2.120 241 R HA 0.069 4.409 4.340 0.000 0.000 0.234 241 R C 1.090 177.365 176.300 -0.042 0.000 1.123 241 R CA 0.790 56.867 56.100 -0.039 0.000 0.975 241 R CB -0.528 29.747 30.300 -0.043 0.000 0.866 241 R HN 0.031 nan 8.270 nan 0.000 0.446 242 A N 1.779 124.570 122.820 -0.047 0.000 2.296 242 A HA 0.259 4.579 4.320 0.000 0.000 0.264 242 A C -0.017 177.546 177.584 -0.036 0.000 1.097 242 A CA -0.562 51.447 52.037 -0.047 0.000 0.811 242 A CB 0.337 19.304 19.000 -0.055 0.000 1.072 242 A HN 0.229 nan 8.150 nan 0.000 0.495 243 K N -1.635 118.747 120.400 -0.030 0.000 3.278 243 K HA -0.188 4.132 4.320 0.000 0.000 0.270 243 K C -0.511 176.077 176.600 -0.020 0.000 0.955 243 K CA 1.175 57.449 56.287 -0.022 0.000 0.723 243 K CB -1.653 30.835 32.500 -0.019 0.000 1.382 243 K HN 0.924 nan 8.250 nan 0.000 0.461 244 L N 0.068 121.278 121.223 -0.022 0.000 3.226 244 L HA 0.209 4.550 4.340 0.000 0.000 0.352 244 L C -1.471 175.388 176.870 -0.019 0.000 1.312 244 L CA -0.112 54.716 54.840 -0.021 0.000 0.822 244 L CB 0.628 42.671 42.059 -0.026 0.000 1.249 244 L HN 0.097 nan 8.230 nan 0.000 0.590 245 D N 0.443 120.835 120.400 -0.015 0.000 2.649 245 D HA 0.380 5.020 4.640 0.000 0.000 0.249 245 D C 0.030 176.329 176.300 -0.001 0.000 1.112 245 D CA -0.594 53.400 54.000 -0.009 0.000 0.850 245 D CB 1.906 42.699 40.800 -0.011 0.000 1.399 245 D HN -0.114 nan 8.370 nan 0.000 0.503 246 K N 0.000 120.402 120.400 0.003 0.000 2.780 246 K HA 0.000 4.320 4.320 0.000 0.000 0.191 246 K CA 0.000 56.292 56.287 0.008 0.000 0.838 246 K CB 0.000 32.507 32.500 0.011 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543