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 2beo_1_B DATA FIRST_RESID 2 DATA SEQUENCE NAQAEEFKKY LETNGIKPKQ FHKKELIFNQ WDPQEYCIFL YDGITKLTSI DATA SEQUENCE SENGTIMNLQ YYKGAFVIMS GFIDTETSVG YYNLEVISEQ ATAYVIKINE DATA SEQUENCE LKELLSKNLT HFFYVFQTLQ KQVSYSLAKF NDFSINGKLG SICGQLLILT DATA SEQUENCE YVYGKETPDG IKITLDNLTM QELGYSXXXX XSSAVSRIIS KLKQEKVIVY DATA SEQUENCE KNSCFYVQNL DYLKRYAPKL DEWFYLACPA TWGKLN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.570 175.510 0.100 0.000 1.280 2 N CA 0.000 53.099 53.050 0.081 0.000 0.885 2 N CB 0.000 38.528 38.487 0.069 0.000 1.341 3 A N 0.552 123.415 122.820 0.073 0.000 1.920 3 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 3 A C 1.659 179.246 177.584 0.005 0.000 1.229 3 A CA 1.096 53.168 52.037 0.057 0.000 0.671 3 A CB -0.644 18.383 19.000 0.046 0.000 0.886 3 A HN 0.693 nan 8.150 nan 0.000 0.461 4 Q N -0.339 119.438 119.800 -0.038 0.000 2.197 4 Q HA -0.286 4.054 4.340 -0.000 0.000 0.211 4 Q C 2.135 177.837 176.000 -0.496 0.000 0.993 4 Q CA 1.900 57.601 55.803 -0.169 0.000 0.883 4 Q CB -0.312 28.387 28.738 -0.066 0.000 0.916 4 Q HN 0.699 nan 8.270 nan 0.000 0.418 5 A N 0.212 122.808 122.820 -0.372 0.000 1.930 5 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 5 A C 1.715 179.386 177.584 0.144 0.000 1.176 5 A CA 1.139 53.057 52.037 -0.199 0.000 0.632 5 A CB -0.293 18.890 19.000 0.306 0.000 0.819 5 A HN 0.376 nan 8.150 nan 0.000 0.445 6 E N -0.102 120.199 120.200 0.168 0.000 2.118 6 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 6 E C 1.830 178.464 176.600 0.057 0.000 0.992 6 E CA 1.196 57.705 56.400 0.181 0.000 0.804 6 E CB -0.097 29.699 29.700 0.159 0.000 0.741 6 E HN 0.531 nan 8.360 nan 0.000 0.458 7 E N 0.155 120.368 120.200 0.023 0.000 2.150 7 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 7 E C 1.806 178.398 176.600 -0.013 0.000 0.985 7 E CA 0.620 57.049 56.400 0.048 0.000 0.814 7 E CB -0.274 29.488 29.700 0.105 0.000 0.752 7 E HN 0.236 nan 8.360 nan 0.000 0.466 8 F N 2.315 122.049 119.950 -0.359 0.000 2.113 8 F HA -0.119 4.408 4.527 0.000 0.000 0.297 8 F C 2.344 177.790 175.800 -0.590 0.000 1.103 8 F CA 1.333 58.943 58.000 -0.651 0.000 1.248 8 F CB -0.044 38.464 39.000 -0.821 0.000 0.999 8 F HN -0.138 nan 8.300 nan 0.000 0.475 9 K N 0.859 121.023 120.400 -0.392 0.000 2.020 9 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 9 K C 2.102 178.454 176.600 -0.414 0.000 1.050 9 K CA 1.970 57.976 56.287 -0.468 0.000 0.929 9 K CB -0.306 32.050 32.500 -0.239 0.000 0.714 9 K HN 0.269 nan 8.250 nan 0.000 0.443 10 K N -0.473 119.794 120.400 -0.222 0.000 2.032 10 K HA -0.221 4.099 4.320 -0.000 0.000 0.209 10 K C 2.274 178.778 176.600 -0.161 0.000 1.048 10 K CA 1.867 58.072 56.287 -0.136 0.000 0.927 10 K CB -0.469 32.007 32.500 -0.041 0.000 0.712 10 K HN 0.229 nan 8.250 nan 0.000 0.441 11 Y N 1.719 121.799 120.300 -0.368 0.000 2.097 11 Y HA -0.251 4.300 4.550 0.000 0.000 0.282 11 Y C 1.923 177.550 175.900 -0.455 0.000 1.152 11 Y CA 1.336 59.189 58.100 -0.411 0.000 1.136 11 Y CB -0.379 37.659 38.460 -0.704 0.000 0.975 11 Y HN -0.101 nan 8.280 nan 0.000 0.498 12 L N 0.636 121.449 121.223 -0.683 0.000 2.079 12 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 12 L C 2.350 178.982 176.870 -0.396 0.000 1.081 12 L CA 1.919 56.365 54.840 -0.657 0.000 0.752 12 L CB -0.964 40.629 42.059 -0.777 0.000 0.896 12 L HN 0.303 nan 8.230 nan 0.000 0.433 13 E N -1.134 118.882 120.200 -0.307 0.000 2.072 13 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 13 E C 2.094 178.607 176.600 -0.146 0.000 0.982 13 E CA 1.582 57.897 56.400 -0.142 0.000 0.803 13 E CB -0.160 29.494 29.700 -0.077 0.000 0.755 13 E HN 0.642 nan 8.360 nan 0.000 0.453 14 T N -0.602 113.842 114.554 -0.183 0.000 2.881 14 T HA -0.085 4.265 4.350 -0.000 0.000 0.270 14 T C 1.351 175.932 174.700 -0.198 0.000 1.068 14 T CA 0.907 62.914 62.100 -0.154 0.000 1.131 14 T CB -0.205 68.590 68.868 -0.122 0.000 0.871 14 T HN 0.033 nan 8.240 nan 0.000 0.479 15 N N 1.103 119.618 118.700 -0.309 0.000 2.314 15 N HA 0.229 4.969 4.740 -0.000 0.000 0.200 15 N C 1.361 176.754 175.510 -0.194 0.000 1.135 15 N CA 0.480 53.346 53.050 -0.305 0.000 0.835 15 N CB 0.286 38.472 38.487 -0.502 0.000 0.989 15 N HN 0.703 nan 8.380 nan 0.000 0.478 16 G N 1.276 109.993 108.800 -0.140 0.000 2.179 16 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 16 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 16 G C 0.090 174.962 174.900 -0.046 0.000 0.977 16 G CA -0.191 44.861 45.100 -0.079 0.000 0.641 16 G HN 0.252 nan 8.290 nan 0.000 0.533 17 I N 1.314 121.849 120.570 -0.058 0.000 2.436 17 I HA 0.434 4.604 4.170 -0.000 0.000 0.289 17 I C 0.565 176.757 176.117 0.126 0.000 1.083 17 I CA -0.089 61.227 61.300 0.025 0.000 1.372 17 I CB 1.190 39.196 38.000 0.010 0.000 1.408 17 I HN 0.024 nan 8.210 nan 0.000 0.516 18 K N 8.776 129.238 120.400 0.104 0.000 2.110 18 K HA 0.525 4.845 4.320 -0.000 0.000 0.263 18 K C -2.403 174.187 176.600 -0.016 0.000 0.975 18 K CA -1.808 54.524 56.287 0.074 0.000 0.895 18 K CB 0.880 33.386 32.500 0.010 0.000 1.060 18 K HN 0.203 nan 8.250 nan 0.000 0.448 19 P HA 0.198 nan 4.420 nan 0.000 0.274 19 P C -1.322 175.807 177.300 -0.285 0.000 1.231 19 P CA -0.479 62.251 63.100 -0.616 0.000 0.790 19 P CB 0.942 32.235 31.700 -0.678 0.000 0.951 20 K N 1.306 121.569 120.400 -0.229 0.000 2.316 20 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 20 K C 0.005 176.447 176.600 -0.262 0.000 0.934 20 K CA -0.687 55.463 56.287 -0.228 0.000 0.802 20 K CB 1.355 33.724 32.500 -0.219 0.000 1.171 20 K HN 0.250 nan 8.250 nan 0.000 0.426 21 Q N 1.984 121.554 119.800 -0.384 0.000 2.243 21 Q HA 0.465 4.805 4.340 -0.000 0.000 0.252 21 Q C -0.927 174.760 176.000 -0.522 0.000 0.909 21 Q CA -0.106 55.540 55.803 -0.262 0.000 0.922 21 Q CB 0.855 29.509 28.738 -0.140 0.000 1.215 21 Q HN 0.473 nan 8.270 nan 0.000 0.427 22 F N 0.653 120.613 119.950 0.018 0.000 2.588 22 F HA 0.356 4.883 4.527 -0.000 0.000 0.314 22 F C 0.351 176.195 175.800 0.074 0.000 1.069 22 F CA -0.941 57.076 58.000 0.029 0.000 0.931 22 F CB 1.463 40.443 39.000 -0.033 0.000 1.260 22 F HN 0.598 nan 8.300 nan 0.000 0.465 23 H N -1.172 118.000 119.070 0.169 0.000 2.754 23 H HA 0.559 5.115 4.556 -0.000 0.000 0.352 23 H C -0.718 174.658 175.328 0.080 0.000 1.213 23 H CA -1.441 54.661 56.048 0.091 0.000 1.244 23 H CB 1.051 30.841 29.762 0.047 0.000 1.843 23 H HN 0.532 nan 8.280 nan 0.000 0.587 24 K N 0.506 120.927 120.400 0.034 0.000 2.518 24 K HA -0.060 4.260 4.320 -0.000 0.000 0.276 24 K C -0.094 176.396 176.600 -0.183 0.000 0.974 24 K CA 0.523 56.787 56.287 -0.038 0.000 0.986 24 K CB 0.195 32.729 32.500 0.057 0.000 0.901 24 K HN 0.875 nan 8.250 nan 0.000 0.497 25 K N -0.134 120.191 120.400 -0.125 0.000 3.548 25 K HA -0.280 4.040 4.320 -0.000 0.000 0.310 25 K C -0.263 176.237 176.600 -0.167 0.000 1.282 25 K CA 1.651 57.868 56.287 -0.116 0.000 1.008 25 K CB -0.899 31.570 32.500 -0.053 0.000 1.265 25 K HN 0.783 nan 8.250 nan 0.000 0.430 26 E N 0.979 121.010 120.200 -0.282 0.000 2.366 26 E HA 0.282 4.632 4.350 -0.000 0.000 0.266 26 E C -0.536 175.978 176.600 -0.142 0.000 1.051 26 E CA -0.278 55.996 56.400 -0.211 0.000 0.884 26 E CB 0.607 30.145 29.700 -0.271 0.000 1.006 26 E HN 0.120 nan 8.360 nan 0.000 0.417 27 L N 5.761 126.927 121.223 -0.095 0.000 2.287 27 L HA 0.276 4.616 4.340 -0.000 0.000 0.287 27 L C 1.120 177.876 176.870 -0.190 0.000 1.022 27 L CA -0.468 54.274 54.840 -0.163 0.000 0.814 27 L CB 1.073 43.068 42.059 -0.106 0.000 1.217 27 L HN 0.741 nan 8.230 nan 0.000 0.420 28 I N 2.644 122.960 120.570 -0.423 0.000 2.163 28 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 28 I C 0.502 176.489 176.117 -0.218 0.000 1.081 28 I CA 1.582 62.552 61.300 -0.549 0.000 1.353 28 I CB 0.047 37.614 38.000 -0.722 0.000 1.054 28 I HN 0.484 nan 8.210 nan 0.000 0.407 29 F N 0.768 120.598 119.950 -0.201 0.000 2.613 29 F HA 0.538 5.065 4.527 -0.000 0.000 0.314 29 F C -0.757 175.025 175.800 -0.030 0.000 1.075 29 F CA -1.554 56.391 58.000 -0.091 0.000 0.945 29 F CB 0.611 39.587 39.000 -0.040 0.000 1.310 29 F HN 0.007 nan 8.300 nan 0.000 0.467 30 N N -0.184 118.700 118.700 0.308 0.000 2.380 30 N HA 0.293 5.033 4.740 -0.000 0.000 0.290 30 N C 0.064 175.683 175.510 0.181 0.000 1.236 30 N CA -0.935 52.212 53.050 0.162 0.000 0.780 30 N CB 1.920 40.475 38.487 0.112 0.000 1.438 30 N HN 0.777 nan 8.380 nan 0.000 0.491 31 Q N -0.273 119.510 119.800 -0.027 0.000 2.156 31 Q HA -0.195 4.145 4.340 -0.000 0.000 0.211 31 Q C 0.311 176.174 176.000 -0.228 0.000 0.995 31 Q CA 2.114 57.777 55.803 -0.232 0.000 0.877 31 Q CB -0.143 28.220 28.738 -0.625 0.000 0.920 31 Q HN 0.750 nan 8.270 nan 0.000 0.416 32 W N 0.442 121.801 121.300 0.099 0.000 3.256 32 W HA 0.060 4.720 4.660 0.000 0.000 0.269 32 W C 0.449 176.990 176.519 0.036 0.000 1.310 32 W CA -1.011 56.385 57.345 0.084 0.000 1.673 32 W CB 0.440 29.958 29.460 0.096 0.000 1.115 32 W HN -0.047 nan 8.180 nan 0.000 0.686 33 D N 2.083 122.618 120.400 0.224 0.000 2.371 33 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 33 D C -0.880 175.437 176.300 0.029 0.000 1.193 33 D CA -1.130 52.967 54.000 0.162 0.000 0.881 33 D CB 1.477 42.420 40.800 0.239 0.000 1.143 33 D HN 0.008 nan 8.370 nan 0.000 0.473 34 P HA -0.074 nan 4.420 nan 0.000 0.231 34 P C 0.316 177.532 177.300 -0.140 0.000 1.168 34 P CA 0.292 63.362 63.100 -0.050 0.000 0.779 34 P CB 0.442 32.138 31.700 -0.007 0.000 0.844 35 Q N 1.656 121.344 119.800 -0.187 0.000 2.295 35 Q HA 0.137 4.477 4.340 -0.000 0.000 0.259 35 Q C -0.554 175.038 176.000 -0.680 0.000 0.976 35 Q CA 0.155 55.714 55.803 -0.408 0.000 0.923 35 Q CB 0.263 28.733 28.738 -0.448 0.000 1.185 35 Q HN 0.114 nan 8.270 nan 0.000 0.410 36 E N 3.024 122.875 120.200 -0.581 0.000 2.266 36 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 36 E C -1.058 175.167 176.600 -0.626 0.000 1.018 36 E CA -0.275 55.808 56.400 -0.529 0.000 0.840 36 E CB 0.854 30.363 29.700 -0.319 0.000 1.082 36 E HN 0.542 nan 8.360 nan 0.000 0.395 37 Y N -0.085 120.060 120.300 -0.259 0.000 2.634 37 Y HA 0.447 4.997 4.550 -0.000 0.000 0.340 37 Y C -0.575 175.239 175.900 -0.143 0.000 1.058 37 Y CA -1.188 56.813 58.100 -0.165 0.000 1.081 37 Y CB 1.491 39.866 38.460 -0.142 0.000 1.295 37 Y HN 0.488 nan 8.280 nan 0.000 0.487 38 C N 3.992 123.390 119.300 0.163 0.000 2.316 38 C HA 0.669 5.129 4.460 -0.000 0.000 0.324 38 C C -1.176 173.931 174.990 0.195 0.000 1.226 38 C CA -0.718 58.373 59.018 0.122 0.000 1.450 38 C CB -1.614 26.193 27.740 0.111 0.000 2.123 38 C HN 0.532 nan 8.230 nan 0.000 0.454 39 I N 6.648 127.324 120.570 0.177 0.000 2.291 39 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 39 I C -0.024 176.254 176.117 0.268 0.000 1.050 39 I CA -0.627 60.790 61.300 0.196 0.000 1.245 39 I CB 0.155 38.242 38.000 0.145 0.000 1.405 39 I HN 0.647 nan 8.210 nan 0.000 0.478 40 F N 8.355 128.453 119.950 0.246 0.000 2.462 40 F HA 0.310 4.837 4.527 -0.000 0.000 0.354 40 F C 0.004 176.027 175.800 0.371 0.000 1.192 40 F CA -1.058 57.144 58.000 0.336 0.000 1.173 40 F CB 0.405 39.688 39.000 0.473 0.000 1.402 40 F HN 0.351 nan 8.300 nan 0.000 0.595 41 L N 7.360 128.534 121.223 -0.082 0.000 2.485 41 L HA 0.057 4.397 4.340 -0.000 0.000 0.279 41 L C 0.166 176.822 176.870 -0.357 0.000 1.124 41 L CA 0.377 55.144 54.840 -0.121 0.000 0.888 41 L CB -0.127 41.915 42.059 -0.029 0.000 1.217 41 L HN 0.707 nan 8.230 nan 0.000 0.464 42 Y N 3.426 123.498 120.300 -0.380 0.000 2.201 42 Y HA 0.176 4.726 4.550 -0.000 0.000 0.292 42 Y C 0.566 176.427 175.900 -0.066 0.000 1.119 42 Y CA 0.823 58.726 58.100 -0.329 0.000 1.127 42 Y CB 0.439 38.938 38.460 0.065 0.000 1.019 42 Y HN 0.680 nan 8.280 nan 0.000 0.514 43 D N -0.260 120.083 120.400 -0.095 0.000 2.879 43 D HA 0.473 5.113 4.640 -0.000 0.000 0.236 43 D C -0.451 175.853 176.300 0.007 0.000 1.171 43 D CA 0.845 54.776 54.000 -0.114 0.000 0.868 43 D CB 1.912 42.687 40.800 -0.040 0.000 1.598 43 D HN 0.569 nan 8.370 nan 0.000 0.497 44 G N 1.372 110.183 108.800 0.017 0.000 2.353 44 G HA2 0.076 4.036 3.960 -0.000 0.000 0.615 44 G HA3 0.076 4.036 3.960 -0.000 0.000 0.615 44 G C -1.405 173.536 174.900 0.069 0.000 1.280 44 G CA -0.643 44.489 45.100 0.053 0.000 1.000 44 G HN 0.507 nan 8.290 nan 0.000 0.516 45 I N 1.005 121.619 120.570 0.075 0.000 2.545 45 I HA 0.708 4.878 4.170 -0.000 0.000 0.292 45 I C 0.480 176.633 176.117 0.060 0.000 1.040 45 I CA -0.491 60.866 61.300 0.095 0.000 1.068 45 I CB 2.606 40.676 38.000 0.117 0.000 1.251 45 I HN 0.999 nan 8.210 nan 0.000 0.424 46 T N 1.672 116.265 114.554 0.067 0.000 2.883 46 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 46 T C -1.035 173.633 174.700 -0.052 0.000 1.117 46 T CA -1.042 61.059 62.100 0.001 0.000 1.006 46 T CB 2.302 71.158 68.868 -0.020 0.000 1.191 46 T HN 0.688 nan 8.240 nan 0.000 0.508 47 K N 0.915 121.195 120.400 -0.200 0.000 2.371 47 K HA 0.690 5.010 4.320 -0.000 0.000 0.251 47 K C -1.249 175.150 176.600 -0.335 0.000 0.934 47 K CA -1.174 54.815 56.287 -0.496 0.000 0.798 47 K CB 2.239 34.270 32.500 -0.781 0.000 1.204 47 K HN 0.551 nan 8.250 nan 0.000 0.427 48 L N 3.992 125.006 121.223 -0.348 0.000 2.257 48 L HA 0.312 4.652 4.340 -0.000 0.000 0.290 48 L C -0.377 176.362 176.870 -0.217 0.000 1.044 48 L CA -0.132 54.595 54.840 -0.188 0.000 0.810 48 L CB 1.387 43.402 42.059 -0.074 0.000 1.193 48 L HN 1.090 nan 8.230 nan 0.000 0.425 49 T N 0.726 115.196 114.554 -0.140 0.000 2.949 49 T HA 0.578 4.928 4.350 -0.000 0.000 0.287 49 T C -0.319 174.407 174.700 0.043 0.000 1.034 49 T CA -0.698 61.353 62.100 -0.082 0.000 1.018 49 T CB 2.109 70.915 68.868 -0.102 0.000 1.135 49 T HN 0.473 nan 8.240 nan 0.000 0.532 50 S N 0.598 116.318 115.700 0.034 0.000 2.575 50 S HA 0.575 5.045 4.470 -0.000 0.000 0.278 50 S C -1.261 173.332 174.600 -0.012 0.000 1.139 50 S CA -0.975 57.255 58.200 0.051 0.000 0.954 50 S CB 0.672 63.937 63.200 0.109 0.000 1.054 50 S HN 0.683 nan 8.310 nan 0.000 0.483 51 I N 4.313 124.853 120.570 -0.051 0.000 2.312 51 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 51 I C 0.802 176.888 176.117 -0.051 0.000 1.008 51 I CA -0.320 60.949 61.300 -0.050 0.000 1.226 51 I CB 0.775 38.735 38.000 -0.067 0.000 1.371 51 I HN 0.577 nan 8.210 nan 0.000 0.468 52 S N 4.891 120.576 115.700 -0.024 0.000 2.600 52 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 52 S C 1.390 175.987 174.600 -0.005 0.000 1.325 52 S CA -0.586 57.602 58.200 -0.020 0.000 1.002 52 S CB 0.704 63.900 63.200 -0.008 0.000 0.921 52 S HN 0.736 nan 8.310 nan 0.000 0.554 53 E N 1.381 121.581 120.200 -0.000 0.000 2.338 53 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 53 E C 1.165 177.786 176.600 0.035 0.000 1.007 53 E CA 1.162 57.578 56.400 0.026 0.000 0.849 53 E CB -0.344 29.368 29.700 0.019 0.000 0.774 53 E HN 0.639 nan 8.360 nan 0.000 0.506 54 N N 0.632 119.346 118.700 0.023 0.000 2.412 54 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 54 N C 1.302 176.829 175.510 0.028 0.000 1.101 54 N CA 0.997 54.062 53.050 0.024 0.000 0.881 54 N CB 0.744 39.240 38.487 0.016 0.000 0.969 54 N HN 0.361 nan 8.380 nan 0.000 0.459 55 G N -0.023 108.794 108.800 0.029 0.000 2.184 55 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 55 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 55 G C 0.079 174.990 174.900 0.018 0.000 0.995 55 G CA 0.223 45.342 45.100 0.031 0.000 0.651 55 G HN 0.728 nan 8.290 nan 0.000 0.511 56 T N 0.187 114.747 114.554 0.011 0.000 2.870 56 T HA 0.599 4.949 4.350 -0.000 0.000 0.300 56 T C 0.592 175.291 174.700 -0.001 0.000 0.989 56 T CA -0.303 61.800 62.100 0.005 0.000 1.139 56 T CB 1.459 70.330 68.868 0.004 0.000 0.920 56 T HN 0.442 nan 8.240 nan 0.000 0.537 57 I N 3.232 123.801 120.570 -0.003 0.000 2.371 57 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 57 I C 0.223 176.334 176.117 -0.011 0.000 1.028 57 I CA -0.501 60.793 61.300 -0.011 0.000 1.345 57 I CB 1.116 39.107 38.000 -0.014 0.000 1.407 57 I HN 0.520 nan 8.210 nan 0.000 0.501 58 M N 6.739 126.330 119.600 -0.015 0.000 2.181 58 M HA 0.353 4.833 4.480 -0.000 0.000 0.323 58 M C -0.821 175.459 176.300 -0.034 0.000 1.004 58 M CA -0.447 54.846 55.300 -0.013 0.000 0.941 58 M CB 1.007 33.606 32.600 -0.002 0.000 1.579 58 M HN 0.323 nan 8.290 nan 0.000 0.427 59 N N 5.390 124.069 118.700 -0.035 0.000 2.408 59 N HA 0.307 5.047 4.740 -0.000 0.000 0.257 59 N C 0.273 175.736 175.510 -0.079 0.000 1.064 59 N CA -0.030 52.964 53.050 -0.093 0.000 0.952 59 N CB 1.074 39.550 38.487 -0.019 0.000 1.093 59 N HN 0.724 nan 8.380 nan 0.000 0.490 60 L N 0.541 121.672 121.223 -0.153 0.000 2.388 60 L HA 0.220 4.560 4.340 -0.000 0.000 0.209 60 L C 0.473 177.255 176.870 -0.147 0.000 1.061 60 L CA 0.414 55.185 54.840 -0.116 0.000 0.834 60 L CB 0.176 42.169 42.059 -0.109 0.000 1.029 60 L HN 0.421 nan 8.230 nan 0.000 0.473 61 Q N -1.019 118.598 119.800 -0.305 0.000 2.479 61 Q HA 0.398 4.738 4.340 -0.000 0.000 0.276 61 Q C -2.000 173.595 176.000 -0.676 0.000 0.989 61 Q CA -0.438 55.141 55.803 -0.374 0.000 0.864 61 Q CB 1.683 30.137 28.738 -0.473 0.000 1.444 61 Q HN 0.016 nan 8.270 nan 0.000 0.388 62 Y N 1.606 121.561 120.300 -0.576 0.000 2.393 62 Y HA 0.627 5.176 4.550 -0.000 0.000 0.341 62 Y C -1.023 174.442 175.900 -0.724 0.000 0.988 62 Y CA -0.512 57.292 58.100 -0.493 0.000 1.078 62 Y CB 1.610 39.941 38.460 -0.215 0.000 1.203 62 Y HN 0.519 nan 8.280 nan 0.000 0.453 63 Y N 1.455 121.701 120.300 -0.090 0.000 2.446 63 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 63 Y C 0.018 175.848 175.900 -0.117 0.000 0.984 63 Y CA -1.226 56.732 58.100 -0.237 0.000 1.058 63 Y CB 1.953 40.293 38.460 -0.201 0.000 1.220 63 Y HN 0.385 nan 8.280 nan 0.000 0.455 64 K N 0.656 121.057 120.400 0.001 0.000 2.166 64 K HA 0.496 4.816 4.320 -0.000 0.000 0.245 64 K C 0.384 177.017 176.600 0.055 0.000 0.967 64 K CA -0.881 55.436 56.287 0.052 0.000 0.863 64 K CB 1.351 33.873 32.500 0.036 0.000 1.107 64 K HN 0.949 nan 8.250 nan 0.000 0.436 65 G N 1.026 109.844 108.800 0.029 0.000 2.764 65 G HA2 0.344 4.304 3.960 -0.000 0.000 0.278 65 G HA3 0.344 4.304 3.960 -0.000 0.000 0.278 65 G C -0.490 174.353 174.900 -0.094 0.000 0.686 65 G CA 0.272 45.344 45.100 -0.046 0.000 2.105 65 G HN 0.532 nan 8.290 nan 0.000 0.562 66 A N 0.928 123.761 122.820 0.021 0.000 2.045 66 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 66 A C -1.404 176.388 177.584 0.345 0.000 1.052 66 A CA -0.560 51.528 52.037 0.085 0.000 0.961 66 A CB -0.060 19.022 19.000 0.137 0.000 1.350 66 A HN 0.832 nan 8.150 nan 0.000 0.352 67 F N 0.937 120.918 119.950 0.052 0.000 2.769 67 F HA 0.561 5.087 4.527 -0.000 0.000 0.313 67 F C -1.336 174.516 175.800 0.087 0.000 1.146 67 F CA -0.427 57.623 58.000 0.084 0.000 0.934 67 F CB 1.425 40.443 39.000 0.031 0.000 1.283 67 F HN 0.430 nan 8.300 nan 0.000 0.443 68 V N 4.677 124.413 119.914 -0.297 0.000 2.483 68 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 68 V C -0.749 175.217 176.094 -0.212 0.000 1.035 68 V CA -0.522 61.697 62.300 -0.135 0.000 0.896 68 V CB 1.687 33.370 31.823 -0.233 0.000 0.986 68 V HN 0.471 nan 8.190 nan 0.000 0.447 69 I N 5.161 125.672 120.570 -0.098 0.000 2.478 69 I HA 0.531 4.701 4.170 -0.000 0.000 0.287 69 I C -0.291 175.804 176.117 -0.038 0.000 1.042 69 I CA -0.148 61.062 61.300 -0.151 0.000 1.067 69 I CB 1.860 39.725 38.000 -0.226 0.000 1.233 69 I HN 0.443 nan 8.210 nan 0.000 0.431 70 M N 4.192 123.745 119.600 -0.077 0.000 2.190 70 M HA 0.278 4.758 4.480 -0.000 0.000 0.312 70 M C 0.678 176.872 176.300 -0.176 0.000 0.990 70 M CA -0.392 54.845 55.300 -0.105 0.000 0.927 70 M CB 2.131 34.667 32.600 -0.106 0.000 1.571 70 M HN 0.698 nan 8.290 nan 0.000 0.427 71 S N 0.667 116.188 115.700 -0.299 0.000 2.593 71 S HA 0.268 4.738 4.470 -0.000 0.000 0.217 71 S C 0.585 174.969 174.600 -0.359 0.000 0.966 71 S CA -0.014 57.951 58.200 -0.391 0.000 0.914 71 S CB -0.008 62.721 63.200 -0.785 0.000 0.776 71 S HN 0.825 nan 8.310 nan 0.000 0.523 72 G N 0.235 108.843 108.800 -0.320 0.000 2.563 72 G HA2 0.612 4.572 3.960 -0.000 0.000 0.302 72 G HA3 0.612 4.572 3.960 -0.000 0.000 0.302 72 G C -1.158 173.588 174.900 -0.255 0.000 1.301 72 G CA -0.945 43.973 45.100 -0.303 0.000 0.965 72 G HN 0.171 nan 8.290 nan 0.000 0.480 73 F N 1.323 121.249 119.950 -0.041 0.000 2.456 73 F HA 0.214 4.741 4.527 -0.000 0.000 0.358 73 F C 1.817 177.604 175.800 -0.022 0.000 1.095 73 F CA -0.927 57.060 58.000 -0.022 0.000 1.216 73 F CB 1.170 40.165 39.000 -0.008 0.000 1.125 73 F HN 0.384 nan 8.300 nan 0.000 0.549 74 I N -0.552 120.126 120.570 0.180 0.000 2.286 74 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 74 I C 1.665 177.839 176.117 0.094 0.000 1.115 74 I CA 1.271 62.627 61.300 0.093 0.000 1.392 74 I CB -1.130 36.908 38.000 0.062 0.000 1.065 74 I HN 0.528 nan 8.210 nan 0.000 0.418 75 D N 0.844 121.312 120.400 0.114 0.000 2.091 75 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 75 D C 2.246 178.579 176.300 0.055 0.000 0.980 75 D CA 2.239 56.284 54.000 0.075 0.000 0.831 75 D CB -0.026 40.805 40.800 0.051 0.000 0.987 75 D HN 0.545 nan 8.370 nan 0.000 0.460 76 T N -2.849 111.744 114.554 0.066 0.000 3.051 76 T HA 0.096 4.446 4.350 -0.000 0.000 0.255 76 T C 0.384 175.126 174.700 0.069 0.000 1.085 76 T CA 0.274 62.407 62.100 0.054 0.000 1.109 76 T CB -0.143 68.748 68.868 0.039 0.000 0.921 76 T HN 0.275 nan 8.240 nan 0.000 0.488 77 E N 1.877 122.132 120.200 0.092 0.000 2.320 77 E HA -0.161 4.189 4.350 -0.000 0.000 0.234 77 E C -0.331 176.292 176.600 0.038 0.000 1.183 77 E CA 0.619 57.045 56.400 0.043 0.000 0.713 77 E CB -2.473 27.229 29.700 0.004 0.000 1.226 77 E HN 0.854 nan 8.360 nan 0.000 0.382 78 T N -3.262 111.363 114.554 0.117 0.000 2.908 78 T HA 0.483 4.833 4.350 -0.000 0.000 0.290 78 T C 0.137 174.870 174.700 0.056 0.000 1.034 78 T CA -0.511 61.654 62.100 0.108 0.000 1.010 78 T CB 2.133 71.103 68.868 0.171 0.000 1.068 78 T HN 0.084 nan 8.240 nan 0.000 0.481 79 S N 0.614 116.289 115.700 -0.041 0.000 2.546 79 S HA 0.078 4.548 4.470 -0.000 0.000 0.290 79 S C 1.586 176.042 174.600 -0.241 0.000 1.290 79 S CA -0.205 57.883 58.200 -0.186 0.000 1.069 79 S CB -0.043 63.020 63.200 -0.229 0.000 0.846 79 S HN 1.119 nan 8.310 nan 0.000 0.495 80 V N 3.350 122.967 119.914 -0.495 0.000 2.871 80 V HA 0.509 4.629 4.120 -0.000 0.000 0.256 80 V C 1.000 177.031 176.094 -0.105 0.000 1.082 80 V CA 1.204 63.119 62.300 -0.641 0.000 1.105 80 V CB -1.206 30.192 31.823 -0.707 0.000 0.713 80 V HN 1.037 nan 8.190 nan 0.000 0.473 81 G N -1.848 106.870 108.800 -0.137 0.000 2.328 81 G HA2 0.399 4.359 3.960 -0.000 0.000 0.295 81 G HA3 0.399 4.359 3.960 -0.000 0.000 0.295 81 G C -1.977 172.532 174.900 -0.652 0.000 1.413 81 G CA -0.742 44.145 45.100 -0.355 0.000 0.817 81 G HN 0.016 nan 8.290 nan 0.000 0.546 82 Y N 1.406 121.198 120.300 -0.846 0.000 2.691 82 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 82 Y C -0.249 175.259 175.900 -0.655 0.000 1.148 82 Y CA -0.260 57.485 58.100 -0.591 0.000 1.430 82 Y CB -0.023 38.170 38.460 -0.445 0.000 1.303 82 Y HN 0.397 nan 8.280 nan 0.000 0.499 83 Y N 0.044 120.377 120.300 0.055 0.000 2.633 83 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 83 Y C -0.036 175.922 175.900 0.096 0.000 1.045 83 Y CA -1.747 56.403 58.100 0.083 0.000 1.098 83 Y CB 1.486 40.038 38.460 0.154 0.000 1.296 83 Y HN 0.277 nan 8.280 nan 0.000 0.494 84 N N 1.185 119.948 118.700 0.104 0.000 2.269 84 N HA 0.380 5.120 4.740 -0.000 0.000 0.304 84 N C -1.956 173.289 175.510 -0.440 0.000 1.072 84 N CA -0.624 52.318 53.050 -0.180 0.000 0.802 84 N CB 2.887 41.292 38.487 -0.138 0.000 1.348 84 N HN 0.454 nan 8.380 nan 0.000 0.484 85 L N 1.613 122.299 121.223 -0.895 0.000 2.313 85 L HA 0.324 4.664 4.340 -0.000 0.000 0.273 85 L C 0.181 176.749 176.870 -0.504 0.000 1.028 85 L CA -0.256 54.115 54.840 -0.781 0.000 0.871 85 L CB 0.219 41.544 42.059 -1.222 0.000 1.242 85 L HN 0.527 nan 8.230 nan 0.000 0.434 86 E N 2.990 122.993 120.200 -0.329 0.000 2.266 86 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 86 E C -1.095 175.385 176.600 -0.200 0.000 1.018 86 E CA -0.781 55.474 56.400 -0.242 0.000 0.840 86 E CB 1.541 31.133 29.700 -0.180 0.000 1.082 86 E HN 0.426 nan 8.360 nan 0.000 0.395 87 V N 6.162 125.971 119.914 -0.175 0.000 2.583 87 V HA 0.095 4.215 4.120 -0.000 0.000 0.287 87 V C 1.004 177.058 176.094 -0.067 0.000 1.051 87 V CA 0.230 62.461 62.300 -0.115 0.000 1.010 87 V CB 1.178 32.944 31.823 -0.096 0.000 0.988 87 V HN 0.805 nan 8.190 nan 0.000 0.478 88 I N 2.170 122.727 120.570 -0.022 0.000 3.883 88 I HA 0.042 4.212 4.170 -0.000 0.000 0.305 88 I C 1.402 177.533 176.117 0.024 0.000 1.247 88 I CA 0.389 61.698 61.300 0.014 0.000 1.350 88 I CB 0.650 38.688 38.000 0.064 0.000 1.194 88 I HN 0.765 nan 8.210 nan 0.000 0.441 89 S N 0.512 116.230 115.700 0.030 0.000 2.608 89 S HA 0.115 4.585 4.470 -0.000 0.000 0.261 89 S C 1.106 175.733 174.600 0.045 0.000 1.314 89 S CA -0.518 57.702 58.200 0.034 0.000 0.992 89 S CB 1.021 64.249 63.200 0.046 0.000 0.935 89 S HN 0.110 nan 8.310 nan 0.000 0.564 90 E N 0.872 121.100 120.200 0.048 0.000 2.049 90 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 90 E C 0.407 177.065 176.600 0.096 0.000 1.007 90 E CA 1.440 57.880 56.400 0.066 0.000 0.809 90 E CB -0.052 29.678 29.700 0.050 0.000 0.749 90 E HN 0.697 nan 8.360 nan 0.000 0.450 91 Q N -1.389 118.463 119.800 0.087 0.000 2.423 91 Q HA 0.663 5.003 4.340 -0.000 0.000 0.278 91 Q C -1.313 174.749 176.000 0.104 0.000 1.097 91 Q CA -0.604 55.263 55.803 0.107 0.000 0.809 91 Q CB 2.781 31.573 28.738 0.089 0.000 1.391 91 Q HN 0.075 nan 8.270 nan 0.000 0.428 92 A N 0.981 123.884 122.820 0.138 0.000 2.520 92 A HA 0.749 5.069 4.320 -0.000 0.000 0.298 92 A C -1.033 176.672 177.584 0.201 0.000 1.051 92 A CA -0.525 51.596 52.037 0.139 0.000 0.690 92 A CB 1.954 21.014 19.000 0.100 0.000 1.281 92 A HN 0.513 nan 8.150 nan 0.000 0.402 93 T N 1.144 115.798 114.554 0.166 0.000 2.823 93 T HA 0.799 5.149 4.350 -0.000 0.000 0.279 93 T C -0.197 174.596 174.700 0.155 0.000 0.998 93 T CA 0.213 62.410 62.100 0.162 0.000 0.994 93 T CB 1.542 70.505 68.868 0.160 0.000 0.960 93 T HN 1.760 nan 8.240 nan 0.000 0.448 94 A N 2.306 125.204 122.820 0.129 0.000 2.589 94 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 94 A C -2.073 175.539 177.584 0.047 0.000 1.062 94 A CA -0.878 51.234 52.037 0.124 0.000 0.686 94 A CB 1.033 20.070 19.000 0.062 0.000 1.282 94 A HN 0.757 nan 8.150 nan 0.000 0.404 95 Y N 1.157 121.596 120.300 0.231 0.000 2.385 95 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 95 Y C 0.210 176.225 175.900 0.192 0.000 0.965 95 Y CA -0.548 57.684 58.100 0.220 0.000 1.180 95 Y CB 1.543 40.166 38.460 0.271 0.000 1.139 95 Y HN 0.360 nan 8.280 nan 0.000 0.502 96 V N 6.395 126.453 119.914 0.240 0.000 2.385 96 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 96 V C 0.071 176.282 176.094 0.195 0.000 1.043 96 V CA -0.519 61.873 62.300 0.154 0.000 0.906 96 V CB 0.214 32.063 31.823 0.043 0.000 0.995 96 V HN 0.568 nan 8.190 nan 0.000 0.467 97 I N 4.799 125.508 120.570 0.232 0.000 2.569 97 I HA 0.469 4.639 4.170 -0.000 0.000 0.296 97 I C 0.073 176.344 176.117 0.256 0.000 1.028 97 I CA -0.900 60.521 61.300 0.202 0.000 1.082 97 I CB 2.025 40.110 38.000 0.142 0.000 1.264 97 I HN 0.440 nan 8.210 nan 0.000 0.429 98 K N 4.543 125.043 120.400 0.167 0.000 2.270 98 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 98 K C 1.028 177.625 176.600 -0.004 0.000 1.023 98 K CA -0.382 55.936 56.287 0.051 0.000 0.955 98 K CB 1.693 34.192 32.500 -0.001 0.000 0.975 98 K HN 0.628 nan 8.250 nan 0.000 0.471 99 I N 3.002 123.526 120.570 -0.078 0.000 2.315 99 I HA -0.377 3.793 4.170 -0.000 0.000 0.251 99 I C 1.896 177.988 176.117 -0.041 0.000 1.125 99 I CA 1.991 63.256 61.300 -0.059 0.000 1.392 99 I CB -0.178 37.765 38.000 -0.095 0.000 1.065 99 I HN 0.772 nan 8.210 nan 0.000 0.424 100 N N -0.240 118.433 118.700 -0.045 0.000 2.309 100 N HA -0.220 4.520 4.740 -0.000 0.000 0.182 100 N C 1.547 177.043 175.510 -0.024 0.000 1.018 100 N CA 0.892 53.923 53.050 -0.031 0.000 0.876 100 N CB -0.218 38.250 38.487 -0.031 0.000 0.972 100 N HN 0.444 nan 8.380 nan 0.000 0.434 101 E N 0.839 121.027 120.200 -0.020 0.000 2.072 101 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 101 E C 1.999 178.582 176.600 -0.027 0.000 0.982 101 E CA 0.414 56.800 56.400 -0.023 0.000 0.803 101 E CB -0.131 29.557 29.700 -0.019 0.000 0.755 101 E HN 0.293 nan 8.360 nan 0.000 0.453 102 L N 1.912 123.125 121.223 -0.017 0.000 1.990 102 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 102 L C 2.124 178.954 176.870 -0.066 0.000 1.072 102 L CA 1.857 56.686 54.840 -0.018 0.000 0.755 102 L CB -0.440 41.620 42.059 0.001 0.000 0.889 102 L HN 0.097 nan 8.230 nan 0.000 0.432 103 K N -0.152 120.207 120.400 -0.068 0.000 2.052 103 K HA -0.275 4.045 4.320 -0.000 0.000 0.215 103 K C 2.011 178.577 176.600 -0.057 0.000 1.053 103 K CA 2.010 58.251 56.287 -0.078 0.000 0.934 103 K CB -0.405 32.080 32.500 -0.026 0.000 0.717 103 K HN 0.485 nan 8.250 nan 0.000 0.450 104 E N 0.913 121.099 120.200 -0.024 0.000 2.072 104 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 104 E C 2.301 178.917 176.600 0.027 0.000 0.982 104 E CA 0.667 57.068 56.400 0.001 0.000 0.803 104 E CB -0.078 29.618 29.700 -0.006 0.000 0.755 104 E HN 0.238 nan 8.360 nan 0.000 0.453 105 L N 0.617 121.855 121.223 0.025 0.000 2.012 105 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 105 L C 2.713 179.728 176.870 0.242 0.000 1.073 105 L CA 1.144 56.061 54.840 0.128 0.000 0.748 105 L CB -0.415 41.681 42.059 0.061 0.000 0.891 105 L HN 0.163 nan 8.230 nan 0.000 0.431 106 L N -1.626 119.628 121.223 0.052 0.000 2.156 106 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 106 L C 2.632 179.534 176.870 0.052 0.000 1.095 106 L CA 0.534 55.334 54.840 -0.067 0.000 0.770 106 L CB -0.522 41.164 42.059 -0.623 0.000 0.914 106 L HN 0.159 nan 8.230 nan 0.000 0.439 107 S N 0.150 115.884 115.700 0.056 0.000 2.356 107 S HA -0.159 4.311 4.470 -0.000 0.000 0.223 107 S C 1.965 176.630 174.600 0.109 0.000 1.032 107 S CA 1.244 59.525 58.200 0.135 0.000 1.005 107 S CB -0.122 63.132 63.200 0.090 0.000 0.867 107 S HN 0.352 nan 8.310 nan 0.000 0.449 108 K N 0.708 121.175 120.400 0.110 0.000 2.147 108 K HA 0.011 4.331 4.320 -0.000 0.000 0.205 108 K C 0.597 177.259 176.600 0.102 0.000 1.049 108 K CA 0.685 57.042 56.287 0.117 0.000 0.936 108 K CB -0.012 32.590 32.500 0.169 0.000 0.722 108 K HN 0.157 nan 8.250 nan 0.000 0.446 109 N N 0.551 119.303 118.700 0.087 0.000 2.577 109 N HA 0.042 4.782 4.740 -0.000 0.000 0.275 109 N C 0.103 175.557 175.510 -0.093 0.000 1.091 109 N CA -0.110 52.908 53.050 -0.055 0.000 0.843 109 N CB 1.281 39.629 38.487 -0.232 0.000 1.295 109 N HN -0.155 nan 8.380 nan 0.000 0.530 110 L N 2.467 123.614 121.223 -0.127 0.000 2.201 110 L HA 0.005 4.345 4.340 -0.000 0.000 0.212 110 L C 2.181 178.873 176.870 -0.297 0.000 1.105 110 L CA 1.559 56.244 54.840 -0.259 0.000 0.775 110 L CB -0.858 41.013 42.059 -0.315 0.000 0.913 110 L HN 0.540 nan 8.230 nan 0.000 0.440 111 T N -1.746 112.694 114.554 -0.190 0.000 2.720 111 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 111 T C 1.732 176.382 174.700 -0.084 0.000 1.037 111 T CA 1.544 63.579 62.100 -0.110 0.000 1.144 111 T CB -0.320 68.349 68.868 -0.332 0.000 0.864 111 T HN 0.358 nan 8.240 nan 0.000 0.444 112 H N -0.399 118.663 119.070 -0.015 0.000 2.428 112 H HA 0.122 4.678 4.556 -0.000 0.000 0.296 112 H C 2.066 177.472 175.328 0.129 0.000 1.062 112 H CA 0.479 56.574 56.048 0.078 0.000 1.350 112 H CB -0.631 29.147 29.762 0.027 0.000 1.403 112 H HN 0.264 nan 8.280 nan 0.000 0.533 113 F N 1.326 121.260 119.950 -0.028 0.000 2.069 113 F HA -0.211 4.316 4.527 0.000 0.000 0.298 113 F C 2.016 177.782 175.800 -0.057 0.000 1.113 113 F CA 0.976 58.912 58.000 -0.106 0.000 1.214 113 F CB -0.748 38.055 39.000 -0.328 0.000 0.978 113 F HN -0.074 nan 8.300 nan 0.000 0.474 114 F N -0.942 119.159 119.950 0.251 0.000 2.161 114 F HA -0.229 4.298 4.527 0.000 0.000 0.300 114 F C 2.390 178.276 175.800 0.143 0.000 1.089 114 F CA 1.521 59.575 58.000 0.091 0.000 1.282 114 F CB -1.787 37.195 39.000 -0.031 0.000 1.010 114 F HN 0.125 nan 8.300 nan 0.000 0.485 115 Y N 0.674 121.088 120.300 0.189 0.000 2.114 115 Y HA -0.218 4.332 4.550 -0.000 0.000 0.284 115 Y C 2.308 178.181 175.900 -0.045 0.000 1.143 115 Y CA 1.616 59.736 58.100 0.033 0.000 1.135 115 Y CB -0.900 37.523 38.460 -0.061 0.000 0.980 115 Y HN -0.126 nan 8.280 nan 0.000 0.499 116 V N 0.305 119.984 119.914 -0.392 0.000 2.427 116 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 116 V C 2.263 178.243 176.094 -0.191 0.000 1.051 116 V CA 2.021 64.020 62.300 -0.500 0.000 1.048 116 V CB -1.122 30.519 31.823 -0.303 0.000 0.666 116 V HN 0.536 nan 8.190 nan 0.000 0.456 117 F N 0.713 120.627 119.950 -0.060 0.000 2.095 117 F HA -0.270 4.257 4.527 -0.000 0.000 0.298 117 F C 2.591 178.371 175.800 -0.033 0.000 1.104 117 F CA 2.118 60.142 58.000 0.041 0.000 1.232 117 F CB -0.092 39.019 39.000 0.185 0.000 0.987 117 F HN 0.110 nan 8.300 nan 0.000 0.475 118 Q N -0.557 119.391 119.800 0.246 0.000 2.124 118 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 118 Q C 2.065 178.024 176.000 -0.067 0.000 0.977 118 Q CA 2.218 58.086 55.803 0.110 0.000 0.850 118 Q CB -0.315 28.472 28.738 0.082 0.000 0.901 118 Q HN 0.391 nan 8.270 nan 0.000 0.429 119 T N 0.959 115.350 114.554 -0.271 0.000 2.684 119 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 119 T C 1.593 176.147 174.700 -0.244 0.000 1.036 119 T CA 0.917 62.771 62.100 -0.410 0.000 1.148 119 T CB -0.168 68.194 68.868 -0.843 0.000 0.863 119 T HN 0.073 nan 8.240 nan 0.000 0.436 120 L N 1.323 122.406 121.223 -0.234 0.000 2.012 120 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 120 L C 2.644 179.477 176.870 -0.062 0.000 1.073 120 L CA 1.604 56.354 54.840 -0.150 0.000 0.748 120 L CB -1.220 40.698 42.059 -0.235 0.000 0.891 120 L HN 0.345 nan 8.230 nan 0.000 0.431 121 Q N -0.919 118.834 119.800 -0.077 0.000 2.135 121 Q HA -0.268 4.072 4.340 -0.000 0.000 0.204 121 Q C 2.293 178.375 176.000 0.138 0.000 0.981 121 Q CA 1.638 57.454 55.803 0.022 0.000 0.856 121 Q CB -0.154 28.622 28.738 0.063 0.000 0.902 121 Q HN 0.446 nan 8.270 nan 0.000 0.425 122 K N 0.616 121.120 120.400 0.173 0.000 2.057 122 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 122 K C 2.148 179.034 176.600 0.477 0.000 1.050 122 K CA 1.124 57.635 56.287 0.373 0.000 0.935 122 K CB 0.066 32.763 32.500 0.329 0.000 0.715 122 K HN 0.181 nan 8.250 nan 0.000 0.439 123 Q N 0.057 120.066 119.800 0.350 0.000 2.061 123 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 123 Q C 2.051 178.170 176.000 0.199 0.000 0.984 123 Q CA 1.785 57.763 55.803 0.290 0.000 0.846 123 Q CB 0.006 28.914 28.738 0.284 0.000 0.902 123 Q HN 0.134 nan 8.270 nan 0.000 0.421 124 V N 0.772 120.776 119.914 0.149 0.000 2.287 124 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 124 V C 2.420 178.582 176.094 0.114 0.000 1.053 124 V CA 2.126 64.488 62.300 0.102 0.000 1.027 124 V CB -0.817 31.046 31.823 0.067 0.000 0.646 124 V HN 0.525 nan 8.190 nan 0.000 0.447 125 S N -0.841 114.970 115.700 0.185 0.000 2.387 125 S HA -0.253 4.217 4.470 -0.000 0.000 0.226 125 S C 1.986 176.621 174.600 0.058 0.000 1.026 125 S CA 1.540 59.867 58.200 0.213 0.000 0.972 125 S CB -0.815 62.601 63.200 0.361 0.000 0.814 125 S HN 0.628 nan 8.310 nan 0.000 0.477 126 Y N 2.427 122.536 120.300 -0.318 0.000 2.128 126 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 126 Y C 2.764 178.386 175.900 -0.464 0.000 1.154 126 Y CA 1.626 59.115 58.100 -1.019 0.000 1.149 126 Y CB -0.898 36.921 38.460 -1.069 0.000 0.976 126 Y HN 0.306 nan 8.280 nan 0.000 0.505 127 S N 0.179 115.798 115.700 -0.135 0.000 2.359 127 S HA -0.202 4.268 4.470 -0.000 0.000 0.224 127 S C 2.023 176.582 174.600 -0.067 0.000 1.035 127 S CA 1.676 59.811 58.200 -0.109 0.000 1.018 127 S CB -0.610 62.587 63.200 -0.005 0.000 0.876 127 S HN 0.503 nan 8.310 nan 0.000 0.448 128 L N 0.617 121.835 121.223 -0.008 0.000 2.131 128 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 128 L C 2.621 179.539 176.870 0.080 0.000 1.092 128 L CA 1.061 55.956 54.840 0.090 0.000 0.759 128 L CB -0.520 41.596 42.059 0.095 0.000 0.903 128 L HN 0.326 nan 8.230 nan 0.000 0.435 129 A N -0.049 122.744 122.820 -0.045 0.000 1.854 129 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 129 A C 2.319 179.852 177.584 -0.085 0.000 1.192 129 A CA 1.414 53.422 52.037 -0.049 0.000 0.611 129 A CB -0.326 18.623 19.000 -0.084 0.000 0.832 129 A HN 0.216 nan 8.150 nan 0.000 0.442 130 K N -1.462 118.793 120.400 -0.241 0.000 2.034 130 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 130 K C 1.774 178.395 176.600 0.035 0.000 1.051 130 K CA 1.936 58.115 56.287 -0.180 0.000 0.931 130 K CB -0.398 31.910 32.500 -0.319 0.000 0.715 130 K HN 0.459 nan 8.250 nan 0.000 0.446 131 F N 2.055 121.967 119.950 -0.062 0.000 2.134 131 F HA -0.227 4.300 4.527 0.000 0.000 0.299 131 F C 1.968 177.829 175.800 0.101 0.000 1.097 131 F CA 1.815 59.842 58.000 0.044 0.000 1.264 131 F CB -0.586 38.423 39.000 0.015 0.000 1.001 131 F HN 0.097 nan 8.300 nan 0.000 0.479 132 N N 0.113 118.773 118.700 -0.066 0.000 2.043 132 N HA -0.214 4.526 4.740 -0.000 0.000 0.193 132 N C 1.529 176.953 175.510 -0.143 0.000 1.037 132 N CA 2.007 54.969 53.050 -0.146 0.000 0.851 132 N CB -0.328 38.149 38.487 -0.017 0.000 1.027 132 N HN 0.169 nan 8.380 nan 0.000 0.422 133 D N -0.603 119.768 120.400 -0.048 0.000 2.144 133 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 133 D C 1.515 177.804 176.300 -0.019 0.000 0.984 133 D CA 0.655 54.646 54.000 -0.014 0.000 0.834 133 D CB -0.442 40.380 40.800 0.037 0.000 0.955 133 D HN 0.361 nan 8.370 nan 0.000 0.465 134 F N 1.648 121.512 119.950 -0.143 0.000 2.146 134 F HA -0.145 4.382 4.527 0.000 0.000 0.298 134 F C 2.271 177.952 175.800 -0.198 0.000 1.096 134 F CA 1.102 59.023 58.000 -0.132 0.000 1.275 134 F CB -0.176 38.773 39.000 -0.085 0.000 1.008 134 F HN -0.184 nan 8.300 nan 0.000 0.480 135 S N 0.900 116.337 115.700 -0.439 0.000 2.399 135 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 135 S C 2.079 176.464 174.600 -0.357 0.000 1.022 135 S CA 1.654 59.551 58.200 -0.505 0.000 0.983 135 S CB -0.409 62.446 63.200 -0.574 0.000 0.803 135 S HN 0.426 nan 8.310 nan 0.000 0.480 136 I N 1.445 121.860 120.570 -0.258 0.000 2.270 136 I HA -0.020 4.150 4.170 -0.000 0.000 0.239 136 I C 1.357 177.383 176.117 -0.151 0.000 1.080 136 I CA 0.807 62.009 61.300 -0.164 0.000 1.383 136 I CB -0.165 37.776 38.000 -0.099 0.000 1.097 136 I HN 0.173 nan 8.210 nan 0.000 0.420 137 N N 0.639 119.258 118.700 -0.136 0.000 2.230 137 N HA 0.167 4.907 4.740 -0.000 0.000 0.202 137 N C 0.882 176.293 175.510 -0.165 0.000 1.119 137 N CA 0.779 53.776 53.050 -0.088 0.000 0.851 137 N CB 0.901 39.408 38.487 0.034 0.000 0.990 137 N HN 0.451 nan 8.380 nan 0.000 0.497 138 G N 2.307 110.888 108.800 -0.365 0.000 2.566 138 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.280 138 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.280 138 G C 0.894 175.716 174.900 -0.130 0.000 1.225 138 G CA 0.282 45.075 45.100 -0.512 0.000 0.966 138 G HN 0.166 nan 8.290 nan 0.000 0.560 139 K N -0.051 120.375 120.400 0.042 0.000 2.152 139 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 139 K C 2.541 179.188 176.600 0.077 0.000 1.048 139 K CA 1.322 57.701 56.287 0.154 0.000 0.933 139 K CB -0.389 32.173 32.500 0.104 0.000 0.721 139 K HN 0.445 nan 8.250 nan 0.000 0.447 140 L N 0.474 121.703 121.223 0.010 0.000 2.046 140 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 140 L C 2.185 179.068 176.870 0.022 0.000 1.077 140 L CA 1.809 56.639 54.840 -0.018 0.000 0.747 140 L CB -0.831 41.172 42.059 -0.095 0.000 0.896 140 L HN 0.229 nan 8.230 nan 0.000 0.432 141 G N -1.307 107.517 108.800 0.039 0.000 2.418 141 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.217 141 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.217 141 G C 1.730 176.691 174.900 0.103 0.000 1.158 141 G CA 0.913 46.058 45.100 0.076 0.000 0.771 141 G HN 0.463 nan 8.290 nan 0.000 0.545 142 S N 0.119 115.906 115.700 0.146 0.000 2.359 142 S HA -0.126 4.344 4.470 -0.000 0.000 0.224 142 S C 2.362 177.005 174.600 0.071 0.000 1.035 142 S CA 1.270 59.547 58.200 0.128 0.000 1.018 142 S CB -0.210 63.098 63.200 0.180 0.000 0.876 142 S HN 0.119 nan 8.310 nan 0.000 0.448 143 I N 1.711 122.317 120.570 0.060 0.000 2.133 143 I HA -0.108 4.062 4.170 -0.000 0.000 0.238 143 I C 2.794 178.933 176.117 0.037 0.000 1.074 143 I CA 0.601 61.917 61.300 0.027 0.000 1.342 143 I CB -2.063 35.941 38.000 0.007 0.000 1.053 143 I HN 0.400 nan 8.210 nan 0.000 0.404 144 C N 1.173 120.511 119.300 0.064 0.000 2.401 144 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 144 C C 3.042 178.097 174.990 0.108 0.000 1.233 144 C CA 1.099 60.177 59.018 0.101 0.000 1.753 144 C CB -1.802 26.025 27.740 0.146 0.000 2.029 144 C HN 0.686 nan 8.230 nan 0.000 0.478 145 G N -0.964 107.902 108.800 0.108 0.000 2.446 145 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.217 145 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.217 145 G C 1.533 176.515 174.900 0.138 0.000 1.168 145 G CA 1.140 46.316 45.100 0.126 0.000 0.771 145 G HN 0.680 nan 8.290 nan 0.000 0.551 146 Q N -0.475 119.379 119.800 0.091 0.000 2.119 146 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 146 Q C 2.578 178.642 176.000 0.107 0.000 0.972 146 Q CA 0.754 56.607 55.803 0.084 0.000 0.847 146 Q CB -0.160 28.590 28.738 0.020 0.000 0.903 146 Q HN 0.524 nan 8.270 nan 0.000 0.433 147 L N -0.136 121.136 121.223 0.082 0.000 2.109 147 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 147 L C 2.266 179.219 176.870 0.138 0.000 1.086 147 L CA 0.320 55.228 54.840 0.113 0.000 0.760 147 L CB -0.288 41.784 42.059 0.021 0.000 0.910 147 L HN 0.308 nan 8.230 nan 0.000 0.437 148 L N 0.618 121.897 121.223 0.094 0.000 2.056 148 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 148 L C 2.369 179.247 176.870 0.014 0.000 1.078 148 L CA 1.712 56.550 54.840 -0.003 0.000 0.749 148 L CB -0.376 41.731 42.059 0.080 0.000 0.901 148 L HN 0.288 nan 8.230 nan 0.000 0.433 149 I N -3.483 117.223 120.570 0.227 0.000 2.226 149 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 149 I C 2.170 178.455 176.117 0.279 0.000 1.100 149 I CA 1.306 62.835 61.300 0.381 0.000 1.374 149 I CB -0.518 37.853 38.000 0.618 0.000 1.057 149 I HN 0.174 nan 8.210 nan 0.000 0.413 150 L N 1.644 123.022 121.223 0.258 0.000 2.042 150 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 150 L C 2.730 179.706 176.870 0.177 0.000 1.076 150 L CA 2.322 57.336 54.840 0.290 0.000 0.749 150 L CB -1.674 40.579 42.059 0.323 0.000 0.893 150 L HN 0.387 nan 8.230 nan 0.000 0.432 151 T N -1.782 112.804 114.554 0.055 0.000 2.614 151 T HA -0.220 4.130 4.350 -0.000 0.000 0.263 151 T C 1.813 176.447 174.700 -0.110 0.000 1.055 151 T CA 1.654 63.694 62.100 -0.100 0.000 1.162 151 T CB -0.506 68.219 68.868 -0.237 0.000 0.863 151 T HN 0.130 nan 8.240 nan 0.000 0.414 152 Y N 1.075 121.281 120.300 -0.155 0.000 2.165 152 Y HA -0.095 4.455 4.550 -0.000 0.000 0.286 152 Y C 2.644 178.468 175.900 -0.127 0.000 1.155 152 Y CA 0.278 58.240 58.100 -0.230 0.000 1.164 152 Y CB -1.039 37.073 38.460 -0.581 0.000 0.978 152 Y HN 0.011 nan 8.280 nan 0.000 0.513 153 V N -2.198 117.763 119.914 0.077 0.000 2.453 153 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 153 V C 0.679 176.550 176.094 -0.372 0.000 1.048 153 V CA 1.644 63.870 62.300 -0.123 0.000 1.049 153 V CB -0.558 31.159 31.823 -0.176 0.000 0.672 153 V HN 0.385 nan 8.190 nan 0.000 0.457 154 Y N -0.193 120.126 120.300 0.033 0.000 2.682 154 Y HA 0.599 5.149 4.550 0.000 0.000 0.251 154 Y C 1.007 176.857 175.900 -0.083 0.000 1.172 154 Y CA -0.318 57.767 58.100 -0.024 0.000 1.186 154 Y CB 0.372 38.806 38.460 -0.044 0.000 1.216 154 Y HN 0.167 nan 8.280 nan 0.000 0.540 155 G N 0.765 109.580 108.800 0.025 0.000 2.371 155 G HA2 0.611 4.571 3.960 -0.000 0.000 0.326 155 G HA3 0.611 4.571 3.960 -0.000 0.000 0.326 155 G C -0.695 174.186 174.900 -0.032 0.000 1.127 155 G CA -0.476 44.596 45.100 -0.047 0.000 0.885 155 G HN -0.148 nan 8.290 nan 0.000 0.477 156 K N 1.032 121.407 120.400 -0.042 0.000 2.498 156 K HA 0.228 4.548 4.320 -0.000 0.000 0.254 156 K C -0.662 175.929 176.600 -0.016 0.000 0.933 156 K CA -0.583 55.691 56.287 -0.021 0.000 0.806 156 K CB 2.696 35.192 32.500 -0.007 0.000 1.301 156 K HN 0.683 nan 8.250 nan 0.000 0.432 157 E N 1.567 121.760 120.200 -0.012 0.000 2.290 157 E HA 0.238 4.588 4.350 -0.000 0.000 0.277 157 E C -0.460 176.143 176.600 0.005 0.000 1.035 157 E CA 0.162 56.559 56.400 -0.006 0.000 0.873 157 E CB 0.842 30.532 29.700 -0.016 0.000 1.029 157 E HN 0.522 nan 8.360 nan 0.000 0.419 158 T N 0.124 114.688 114.554 0.017 0.000 2.821 158 T HA 0.233 4.583 4.350 -0.000 0.000 0.306 158 T C -2.248 172.451 174.700 -0.002 0.000 1.313 158 T CA -1.655 60.453 62.100 0.014 0.000 1.012 158 T CB 1.115 69.993 68.868 0.016 0.000 1.298 158 T HN 0.076 nan 8.240 nan 0.000 0.502 159 P HA -0.160 nan 4.420 nan 0.000 0.222 159 P C -0.006 177.248 177.300 -0.078 0.000 1.157 159 P CA 1.479 64.552 63.100 -0.045 0.000 0.905 159 P CB -0.342 31.330 31.700 -0.046 0.000 0.792 160 D N 0.001 120.325 120.400 -0.127 0.000 2.558 160 D HA 0.411 5.051 4.640 -0.000 0.000 0.221 160 D C 1.345 177.527 176.300 -0.196 0.000 1.143 160 D CA 0.719 54.570 54.000 -0.248 0.000 1.010 160 D CB -0.554 39.957 40.800 -0.482 0.000 1.068 160 D HN 0.222 nan 8.370 nan 0.000 0.511 161 G N 1.559 110.312 108.800 -0.077 0.000 2.578 161 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.275 161 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.275 161 G C 0.027 174.972 174.900 0.075 0.000 1.271 161 G CA -0.475 44.630 45.100 0.008 0.000 0.941 161 G HN 0.483 nan 8.290 nan 0.000 0.564 162 I N 1.128 121.748 120.570 0.082 0.000 2.307 162 I HA 0.309 4.479 4.170 -0.000 0.000 0.289 162 I C 0.590 176.695 176.117 -0.019 0.000 1.021 162 I CA -0.374 60.937 61.300 0.019 0.000 1.224 162 I CB 1.476 39.446 38.000 -0.051 0.000 1.376 162 I HN 0.473 nan 8.210 nan 0.000 0.470 163 K N 6.210 126.583 120.400 -0.046 0.000 2.297 163 K HA 0.329 4.649 4.320 -0.000 0.000 0.286 163 K C -0.556 175.811 176.600 -0.389 0.000 1.053 163 K CA -0.589 55.506 56.287 -0.320 0.000 0.940 163 K CB 0.671 33.057 32.500 -0.189 0.000 1.019 163 K HN 0.399 nan 8.250 nan 0.000 0.475 164 I N 4.588 124.769 120.570 -0.648 0.000 2.347 164 I HA -0.024 4.146 4.170 -0.000 0.000 0.294 164 I C 0.682 176.573 176.117 -0.377 0.000 1.090 164 I CA 0.363 61.314 61.300 -0.581 0.000 1.314 164 I CB 1.003 38.352 38.000 -1.084 0.000 1.423 164 I HN 0.621 nan 8.210 nan 0.000 0.503 165 T N 4.805 119.245 114.554 -0.190 0.000 3.327 165 T HA 0.361 4.711 4.350 -0.000 0.000 0.241 165 T C 0.193 174.807 174.700 -0.144 0.000 0.907 165 T CA -0.358 61.669 62.100 -0.121 0.000 0.931 165 T CB -0.764 68.086 68.868 -0.031 0.000 1.112 165 T HN 0.225 nan 8.240 nan 0.000 0.589 166 L N 1.989 123.060 121.223 -0.253 0.000 2.272 166 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 166 L C -0.397 176.363 176.870 -0.183 0.000 1.032 166 L CA -0.942 53.704 54.840 -0.324 0.000 0.810 166 L CB 0.852 42.658 42.059 -0.421 0.000 1.205 166 L HN 0.177 nan 8.230 nan 0.000 0.422 167 D N 2.987 123.307 120.400 -0.134 0.000 2.581 167 D HA -0.132 4.508 4.640 -0.000 0.000 0.238 167 D C 1.221 177.481 176.300 -0.067 0.000 1.145 167 D CA 0.514 54.468 54.000 -0.078 0.000 0.866 167 D CB 0.430 41.201 40.800 -0.049 0.000 1.151 167 D HN 0.450 nan 8.370 nan 0.000 0.500 168 N N 2.046 120.717 118.700 -0.048 0.000 2.314 168 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 168 N C 1.317 176.826 175.510 -0.002 0.000 1.007 168 N CA 0.605 53.643 53.050 -0.019 0.000 0.883 168 N CB 0.105 38.584 38.487 -0.014 0.000 0.969 168 N HN 0.265 nan 8.380 nan 0.000 0.441 169 L N 0.298 121.516 121.223 -0.009 0.000 2.141 169 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 169 L C 2.378 179.247 176.870 -0.001 0.000 1.094 169 L CA 1.300 56.140 54.840 0.001 0.000 0.763 169 L CB -0.735 41.325 42.059 0.003 0.000 0.908 169 L HN 0.084 nan 8.230 nan 0.000 0.437 170 T N -1.384 113.157 114.554 -0.022 0.000 2.942 170 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 170 T C 1.818 176.501 174.700 -0.028 0.000 1.062 170 T CA 0.848 62.930 62.100 -0.030 0.000 1.139 170 T CB -0.097 68.725 68.868 -0.076 0.000 0.883 170 T HN 0.203 nan 8.240 nan 0.000 0.468 171 M N 0.676 120.265 119.600 -0.019 0.000 2.492 171 M HA 0.042 4.522 4.480 -0.000 0.000 0.262 171 M C 2.092 178.418 176.300 0.043 0.000 1.090 171 M CA 0.895 56.208 55.300 0.022 0.000 1.110 171 M CB -0.259 32.383 32.600 0.070 0.000 1.407 171 M HN 0.087 nan 8.290 nan 0.000 0.470 172 Q N 0.884 120.703 119.800 0.033 0.000 2.230 172 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 172 Q C 1.162 177.174 176.000 0.020 0.000 0.963 172 Q CA 1.092 56.914 55.803 0.030 0.000 0.866 172 Q CB -0.035 28.719 28.738 0.026 0.000 0.931 172 Q HN 0.520 nan 8.270 nan 0.000 0.452 173 E N -0.725 119.487 120.200 0.020 0.000 2.502 173 E HA 0.063 4.413 4.350 -0.000 0.000 0.194 173 E C -0.083 176.524 176.600 0.013 0.000 1.062 173 E CA 0.069 56.490 56.400 0.035 0.000 0.867 173 E CB 0.406 30.142 29.700 0.059 0.000 0.888 173 E HN 0.123 nan 8.360 nan 0.000 0.510 174 L N 0.462 121.676 121.223 -0.015 0.000 2.481 174 L HA 0.289 4.629 4.340 -0.000 0.000 0.263 174 L C 0.002 176.872 176.870 -0.001 0.000 1.537 174 L CA -0.557 54.252 54.840 -0.050 0.000 0.741 174 L CB 0.703 42.687 42.059 -0.126 0.000 0.974 174 L HN -0.010 nan 8.230 nan 0.000 0.519 175 G N 0.373 109.177 108.800 0.006 0.000 2.368 175 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.247 175 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.247 175 G C 0.119 175.062 174.900 0.072 0.000 0.855 175 G CA 0.925 46.036 45.100 0.019 0.000 0.943 175 G HN 0.659 nan 8.290 nan 0.000 0.374 176 Y N 2.639 122.905 120.300 -0.058 0.000 2.176 176 Y HA 0.202 4.752 4.550 -0.000 0.000 0.291 176 Y C 1.372 177.130 175.900 -0.236 0.000 1.122 176 Y CA 0.654 58.648 58.100 -0.177 0.000 1.128 176 Y CB -0.076 38.218 38.460 -0.277 0.000 1.005 176 Y HN 1.044 nan 8.280 nan 0.000 0.509 184 S N 0.933 116.624 115.700 -0.014 0.000 2.560 184 S HA 0.304 4.774 4.470 -0.000 0.000 0.281 184 S C 1.515 176.109 174.600 -0.011 0.000 1.075 184 S CA 0.484 58.673 58.200 -0.017 0.000 1.295 184 S CB -0.126 63.062 63.200 -0.019 0.000 1.156 184 S HN 0.882 nan 8.310 nan 0.000 0.627 185 A N 1.782 124.600 122.820 -0.004 0.000 2.014 185 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 185 A C 2.069 179.652 177.584 -0.003 0.000 1.163 185 A CA 1.456 53.492 52.037 -0.002 0.000 0.652 185 A CB -0.798 18.205 19.000 0.006 0.000 0.808 185 A HN 0.438 nan 8.150 nan 0.000 0.449 186 V N -0.628 119.285 119.914 -0.002 0.000 2.307 186 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 186 V C 2.826 178.914 176.094 -0.010 0.000 1.045 186 V CA 2.302 64.599 62.300 -0.005 0.000 1.024 186 V CB -0.580 31.239 31.823 -0.006 0.000 0.651 186 V HN 0.661 nan 8.190 nan 0.000 0.449 187 S N -0.314 115.378 115.700 -0.013 0.000 2.370 187 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 187 S C 2.180 176.774 174.600 -0.010 0.000 1.033 187 S CA 2.090 60.282 58.200 -0.012 0.000 1.011 187 S CB -0.329 62.857 63.200 -0.023 0.000 0.852 187 S HN 0.517 nan 8.310 nan 0.000 0.457 188 R N 0.926 121.418 120.500 -0.013 0.000 2.103 188 R HA -0.044 4.296 4.340 -0.000 0.000 0.242 188 R C 1.995 178.283 176.300 -0.021 0.000 1.142 188 R CA 2.085 58.175 56.100 -0.015 0.000 0.960 188 R CB -0.759 29.532 30.300 -0.015 0.000 0.858 188 R HN 0.586 nan 8.270 nan 0.000 0.439 189 I N -0.286 120.271 120.570 -0.022 0.000 2.141 189 I HA -0.225 3.945 4.170 -0.000 0.000 0.236 189 I C 1.943 178.037 176.117 -0.038 0.000 1.071 189 I CA 0.807 62.089 61.300 -0.031 0.000 1.345 189 I CB -0.316 37.668 38.000 -0.027 0.000 1.066 189 I HN 0.105 nan 8.210 nan 0.000 0.406 190 I N 0.472 121.025 120.570 -0.028 0.000 2.248 190 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 190 I C 2.791 178.902 176.117 -0.010 0.000 1.107 190 I CA 1.601 62.884 61.300 -0.027 0.000 1.373 190 I CB -1.410 36.600 38.000 0.018 0.000 1.055 190 I HN 0.282 nan 8.210 nan 0.000 0.418 191 S N 0.768 116.471 115.700 0.005 0.000 2.359 191 S HA -0.262 4.208 4.470 -0.000 0.000 0.224 191 S C 2.104 176.691 174.600 -0.021 0.000 1.035 191 S CA 2.029 60.236 58.200 0.011 0.000 1.018 191 S CB -0.107 63.096 63.200 0.005 0.000 0.876 191 S HN 0.297 nan 8.310 nan 0.000 0.448 192 K N 1.256 121.633 120.400 -0.039 0.000 2.063 192 K HA 0.055 4.375 4.320 -0.000 0.000 0.208 192 K C 2.015 178.551 176.600 -0.106 0.000 1.048 192 K CA 1.565 57.816 56.287 -0.061 0.000 0.928 192 K CB -0.809 31.656 32.500 -0.059 0.000 0.713 192 K HN 0.492 nan 8.250 nan 0.000 0.442 193 L N 0.280 121.427 121.223 -0.126 0.000 2.083 193 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 193 L C 2.402 179.168 176.870 -0.174 0.000 1.083 193 L CA 1.490 56.212 54.840 -0.197 0.000 0.752 193 L CB -0.398 41.548 42.059 -0.188 0.000 0.899 193 L HN 0.191 nan 8.230 nan 0.000 0.433 194 K N -0.484 119.844 120.400 -0.120 0.000 2.026 194 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 194 K C 2.222 178.780 176.600 -0.069 0.000 1.048 194 K CA 1.155 57.389 56.287 -0.089 0.000 0.929 194 K CB -0.195 32.298 32.500 -0.011 0.000 0.713 194 K HN 0.219 nan 8.250 nan 0.000 0.439 195 Q N 1.612 121.378 119.800 -0.058 0.000 2.077 195 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 195 Q C 1.400 177.359 176.000 -0.069 0.000 0.989 195 Q CA 1.754 57.528 55.803 -0.049 0.000 0.853 195 Q CB -0.006 28.707 28.738 -0.041 0.000 0.907 195 Q HN 0.361 nan 8.270 nan 0.000 0.418 196 E N 0.399 120.535 120.200 -0.107 0.000 2.516 196 E HA -0.080 4.270 4.350 -0.000 0.000 0.199 196 E C 0.008 176.530 176.600 -0.131 0.000 1.069 196 E CA 0.057 56.379 56.400 -0.129 0.000 0.876 196 E CB 0.012 29.587 29.700 -0.208 0.000 0.843 196 E HN 0.243 nan 8.360 nan 0.000 0.530 197 K N -0.178 120.152 120.400 -0.117 0.000 3.162 197 K HA -0.195 4.125 4.320 -0.000 0.000 0.268 197 K C 0.151 176.676 176.600 -0.124 0.000 1.062 197 K CA 0.108 56.335 56.287 -0.100 0.000 0.769 197 K CB -1.294 31.162 32.500 -0.072 0.000 1.274 197 K HN 0.028 nan 8.250 nan 0.000 0.478 198 V N 0.409 120.216 119.914 -0.179 0.000 2.795 198 V HA 0.135 4.255 4.120 -0.000 0.000 0.243 198 V C 1.159 177.189 176.094 -0.106 0.000 1.069 198 V CA 1.465 63.646 62.300 -0.199 0.000 1.089 198 V CB -0.200 31.379 31.823 -0.406 0.000 0.756 198 V HN 0.519 nan 8.190 nan 0.000 0.471 199 I N -2.688 117.810 120.570 -0.120 0.000 2.969 199 I HA 0.782 4.952 4.170 -0.000 0.000 0.307 199 I C -1.438 174.610 176.117 -0.116 0.000 1.149 199 I CA -0.954 60.296 61.300 -0.083 0.000 1.008 199 I CB 2.549 40.434 38.000 -0.191 0.000 1.232 199 I HN -0.265 nan 8.210 nan 0.000 0.435 200 V N 3.668 123.549 119.914 -0.056 0.000 2.711 200 V HA 0.336 4.456 4.120 -0.000 0.000 0.304 200 V C -1.424 174.694 176.094 0.040 0.000 1.097 200 V CA -0.364 61.919 62.300 -0.030 0.000 0.906 200 V CB 1.951 33.786 31.823 0.019 0.000 1.015 200 V HN 0.630 nan 8.190 nan 0.000 0.427 201 Y N 4.032 124.393 120.300 0.102 0.000 2.700 201 Y HA 0.492 5.042 4.550 0.000 0.000 0.333 201 Y C 0.888 176.792 175.900 0.006 0.000 1.036 201 Y CA -0.304 57.802 58.100 0.010 0.000 1.287 201 Y CB 0.793 39.168 38.460 -0.142 0.000 1.132 201 Y HN 0.489 nan 8.280 nan 0.000 0.510 202 K N 2.526 123.055 120.400 0.216 0.000 3.099 202 K HA 0.232 4.552 4.320 -0.000 0.000 0.197 202 K C -0.664 176.048 176.600 0.186 0.000 1.114 202 K CA -0.089 56.283 56.287 0.141 0.000 1.024 202 K CB 0.240 32.777 32.500 0.062 0.000 0.711 202 K HN 0.691 nan 8.250 nan 0.000 0.432 203 N N 0.326 119.137 118.700 0.185 0.000 2.570 203 N HA -0.046 4.694 4.740 -0.000 0.000 0.261 203 N C -1.151 174.387 175.510 0.047 0.000 1.540 203 N CA -0.210 52.901 53.050 0.100 0.000 0.959 203 N CB 1.325 39.881 38.487 0.114 0.000 1.449 203 N HN 0.039 nan 8.380 nan 0.000 0.519 204 S N -0.694 115.011 115.700 0.008 0.000 3.484 204 S HA -0.223 4.247 4.470 -0.000 0.000 0.384 204 S C -0.227 174.334 174.600 -0.065 0.000 0.932 204 S CA 0.200 58.371 58.200 -0.047 0.000 1.293 204 S CB -2.200 60.966 63.200 -0.056 0.000 0.919 204 S HN 0.574 nan 8.310 nan 0.000 0.540 205 C N 1.425 120.684 119.300 -0.067 0.000 3.090 205 C HA 0.678 5.138 4.460 -0.000 0.000 0.347 205 C C -0.179 174.697 174.990 -0.191 0.000 1.147 205 C CA -1.226 57.659 59.018 -0.222 0.000 1.305 205 C CB 1.157 28.614 27.740 -0.472 0.000 1.692 205 C HN 0.871 nan 8.230 nan 0.000 0.506 206 F N 2.360 122.157 119.950 -0.254 0.000 2.394 206 F HA 0.819 5.346 4.527 -0.000 0.000 0.340 206 F C -1.096 174.473 175.800 -0.385 0.000 1.105 206 F CA -0.531 57.337 58.000 -0.220 0.000 1.124 206 F CB 0.312 39.220 39.000 -0.153 0.000 1.145 206 F HN 0.573 nan 8.300 nan 0.000 0.505 207 Y N 2.371 122.693 120.300 0.037 0.000 2.602 207 Y HA 0.698 5.248 4.550 -0.000 0.000 0.330 207 Y C -0.643 175.289 175.900 0.053 0.000 1.114 207 Y CA -1.294 56.764 58.100 -0.068 0.000 1.182 207 Y CB 2.017 40.441 38.460 -0.060 0.000 1.305 207 Y HN 0.492 nan 8.280 nan 0.000 0.502 208 V N 1.652 121.661 119.914 0.157 0.000 2.409 208 V HA 0.240 4.360 4.120 -0.000 0.000 0.290 208 V C -0.270 175.853 176.094 0.048 0.000 1.017 208 V CA -0.475 61.885 62.300 0.101 0.000 0.841 208 V CB 1.411 33.267 31.823 0.055 0.000 1.003 208 V HN 0.879 nan 8.190 nan 0.000 0.426 209 Q N 2.419 122.231 119.800 0.019 0.000 2.350 209 Q HA 0.242 4.582 4.340 -0.000 0.000 0.225 209 Q C 0.510 176.499 176.000 -0.019 0.000 0.878 209 Q CA 0.162 55.957 55.803 -0.012 0.000 0.935 209 Q CB 0.575 29.294 28.738 -0.032 0.000 1.099 209 Q HN 0.651 nan 8.270 nan 0.000 0.527 210 N N 0.542 119.232 118.700 -0.015 0.000 2.716 210 N HA 0.080 4.820 4.740 -0.000 0.000 0.253 210 N C -0.319 175.226 175.510 0.059 0.000 1.170 210 N CA -0.069 52.989 53.050 0.013 0.000 0.807 210 N CB 1.199 39.685 38.487 -0.001 0.000 1.183 210 N HN 0.078 nan 8.380 nan 0.000 0.524 211 L N 2.637 123.876 121.223 0.026 0.000 2.131 211 L HA 0.165 4.505 4.340 -0.000 0.000 0.206 211 L C 0.916 177.813 176.870 0.045 0.000 1.087 211 L CA 1.815 56.656 54.840 0.001 0.000 0.767 211 L CB -0.190 41.822 42.059 -0.079 0.000 0.917 211 L HN 0.356 nan 8.230 nan 0.000 0.441 212 D N -1.416 119.019 120.400 0.058 0.000 2.182 212 D HA -0.284 4.356 4.640 -0.000 0.000 0.201 212 D C 1.856 178.222 176.300 0.109 0.000 0.986 212 D CA 1.789 55.828 54.000 0.065 0.000 0.847 212 D CB -0.378 40.454 40.800 0.053 0.000 0.942 212 D HN 0.507 nan 8.370 nan 0.000 0.467 213 Y N 1.069 121.397 120.300 0.047 0.000 2.114 213 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 213 Y C 1.975 177.971 175.900 0.160 0.000 1.143 213 Y CA 1.348 59.519 58.100 0.118 0.000 1.135 213 Y CB -0.194 38.331 38.460 0.109 0.000 0.980 213 Y HN -0.071 nan 8.280 nan 0.000 0.499 214 L N 0.149 121.564 121.223 0.320 0.000 2.012 214 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 214 L C 2.383 179.327 176.870 0.122 0.000 1.073 214 L CA 1.876 56.844 54.840 0.213 0.000 0.748 214 L CB -0.636 41.501 42.059 0.129 0.000 0.891 214 L HN 0.194 nan 8.230 nan 0.000 0.431 215 K N -0.155 120.300 120.400 0.092 0.000 2.063 215 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 215 K C 2.226 178.839 176.600 0.022 0.000 1.048 215 K CA 1.488 57.837 56.287 0.103 0.000 0.928 215 K CB -0.232 32.337 32.500 0.115 0.000 0.713 215 K HN 0.193 nan 8.250 nan 0.000 0.442 216 R N 0.290 120.739 120.500 -0.084 0.000 2.083 216 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 216 R C 1.341 177.379 176.300 -0.436 0.000 1.137 216 R CA 1.654 57.575 56.100 -0.300 0.000 0.951 216 R CB -0.165 29.856 30.300 -0.465 0.000 0.851 216 R HN 0.217 nan 8.270 nan 0.000 0.434 217 Y N -1.156 119.036 120.300 -0.180 0.000 2.461 217 Y HA 0.353 4.903 4.550 0.000 0.000 0.277 217 Y C 0.377 176.249 175.900 -0.047 0.000 1.182 217 Y CA 0.237 58.248 58.100 -0.148 0.000 1.276 217 Y CB 0.964 39.282 38.460 -0.236 0.000 1.087 217 Y HN 0.170 nan 8.280 nan 0.000 0.519 218 A N 0.154 123.028 122.820 0.091 0.000 3.365 218 A HA 0.337 4.657 4.320 -0.000 0.000 0.258 218 A C -1.986 175.678 177.584 0.133 0.000 0.964 218 A CA -0.835 51.273 52.037 0.119 0.000 0.988 218 A CB 0.174 19.268 19.000 0.157 0.000 1.193 218 A HN -0.021 nan 8.150 nan 0.000 0.508 219 P HA -0.111 nan 4.420 nan 0.000 0.217 219 P C 1.251 178.633 177.300 0.136 0.000 1.151 219 P CA 1.126 64.282 63.100 0.094 0.000 0.828 219 P CB 0.454 32.168 31.700 0.023 0.000 0.788 220 K N -0.573 119.897 120.400 0.117 0.000 2.103 220 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 220 K C 2.104 178.836 176.600 0.219 0.000 1.052 220 K CA 0.491 56.860 56.287 0.136 0.000 0.945 220 K CB -1.104 31.447 32.500 0.085 0.000 0.722 220 K HN -0.041 nan 8.250 nan 0.000 0.443 221 L N 1.198 122.557 121.223 0.226 0.000 2.027 221 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 221 L C 1.633 178.852 176.870 0.581 0.000 1.074 221 L CA 2.020 57.068 54.840 0.347 0.000 0.745 221 L CB -1.050 41.174 42.059 0.275 0.000 0.898 221 L HN 0.268 nan 8.230 nan 0.000 0.433 222 D N -0.277 120.413 120.400 0.482 0.000 2.104 222 D HA -0.262 4.378 4.640 -0.000 0.000 0.194 222 D C 2.160 178.723 176.300 0.438 0.000 0.994 222 D CA 1.507 55.843 54.000 0.560 0.000 0.830 222 D CB 0.078 41.149 40.800 0.452 0.000 0.959 222 D HN 0.406 nan 8.370 nan 0.000 0.452 223 E N -1.073 119.307 120.200 0.300 0.000 2.058 223 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 223 E C 2.028 178.746 176.600 0.197 0.000 0.997 223 E CA 1.047 57.561 56.400 0.191 0.000 0.801 223 E CB -0.391 29.407 29.700 0.162 0.000 0.746 223 E HN 0.473 nan 8.360 nan 0.000 0.450 224 W N 0.432 121.802 121.300 0.118 0.000 2.317 224 W HA -0.248 4.412 4.660 -0.000 0.000 0.318 224 W C 1.849 178.378 176.519 0.017 0.000 1.227 224 W CA 2.009 59.391 57.345 0.061 0.000 1.269 224 W CB -0.756 28.751 29.460 0.079 0.000 1.155 224 W HN 0.079 nan 8.180 nan 0.000 0.484 225 F N -0.740 119.259 119.950 0.081 0.000 2.069 225 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 225 F C 2.455 178.049 175.800 -0.343 0.000 1.113 225 F CA 2.357 60.240 58.000 -0.195 0.000 1.214 225 F CB -1.550 37.463 39.000 0.022 0.000 0.978 225 F HN -0.006 nan 8.300 nan 0.000 0.474 226 Y N 0.564 120.619 120.300 -0.408 0.000 2.165 226 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 226 Y C 1.918 177.528 175.900 -0.483 0.000 1.155 226 Y CA 1.617 59.209 58.100 -0.846 0.000 1.164 226 Y CB -0.629 36.939 38.460 -1.486 0.000 0.978 226 Y HN 0.034 nan 8.280 nan 0.000 0.513 227 L N -0.914 119.933 121.223 -0.626 0.000 2.127 227 L HA -0.009 4.331 4.340 -0.000 0.000 0.203 227 L C 2.682 179.238 176.870 -0.523 0.000 1.080 227 L CA 0.895 55.379 54.840 -0.594 0.000 0.768 227 L CB -0.764 41.106 42.059 -0.315 0.000 0.924 227 L HN 0.275 nan 8.230 nan 0.000 0.444 228 A N -0.495 121.922 122.820 -0.672 0.000 1.878 228 A HA -0.058 4.262 4.320 -0.000 0.000 0.213 228 A C 1.119 178.385 177.584 -0.530 0.000 1.192 228 A CA 0.954 52.562 52.037 -0.716 0.000 0.619 228 A CB -0.381 17.759 19.000 -1.433 0.000 0.837 228 A HN 0.595 nan 8.150 nan 0.000 0.446 229 C N -3.115 115.861 119.300 -0.540 0.000 2.978 229 C HA 0.598 5.058 4.460 -0.000 0.000 0.274 229 C C -2.174 172.741 174.990 -0.125 0.000 1.087 229 C CA -1.666 57.190 59.018 -0.271 0.000 1.453 229 C CB 0.665 28.262 27.740 -0.239 0.000 1.838 229 C HN 0.284 nan 8.230 nan 0.000 0.470 230 P HA 0.051 nan 4.420 nan 0.000 0.231 230 P C 1.640 179.017 177.300 0.128 0.000 1.168 230 P CA 1.633 64.725 63.100 -0.013 0.000 0.779 230 P CB 0.198 31.812 31.700 -0.143 0.000 0.844 231 A N 0.608 123.472 122.820 0.074 0.000 1.858 231 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 231 A C 2.280 179.931 177.584 0.112 0.000 1.190 231 A CA 2.759 54.849 52.037 0.088 0.000 0.617 231 A CB -1.974 17.061 19.000 0.057 0.000 0.827 231 A HN 0.336 nan 8.150 nan 0.000 0.443 232 T N -4.008 110.616 114.554 0.118 0.000 2.708 232 T HA -0.264 4.086 4.350 -0.000 0.000 0.266 232 T C 1.708 176.466 174.700 0.095 0.000 1.037 232 T CA 1.520 63.694 62.100 0.124 0.000 1.146 232 T CB -0.677 68.305 68.868 0.189 0.000 0.865 232 T HN 0.615 nan 8.240 nan 0.000 0.435 233 W N 2.522 123.756 121.300 -0.111 0.000 2.342 233 W HA 0.043 4.703 4.660 -0.000 0.000 0.297 233 W C 2.500 179.003 176.519 -0.027 0.000 1.213 233 W CA 1.314 58.500 57.345 -0.266 0.000 1.251 233 W CB -0.666 28.712 29.460 -0.137 0.000 1.136 233 W HN 0.351 nan 8.180 nan 0.000 0.526 234 G N 0.269 109.232 108.800 0.271 0.000 2.448 234 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.219 234 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.219 234 G C 1.483 176.365 174.900 -0.029 0.000 1.127 234 G CA 0.911 46.094 45.100 0.138 0.000 0.766 234 G HN 0.284 nan 8.290 nan 0.000 0.552 235 K N -0.204 120.194 120.400 -0.003 0.000 2.209 235 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 235 K C 1.645 178.216 176.600 -0.049 0.000 1.048 235 K CA 0.625 56.907 56.287 -0.008 0.000 0.940 235 K CB -0.111 32.403 32.500 0.023 0.000 0.729 235 K HN 0.343 nan 8.250 nan 0.000 0.451 236 L N 0.436 121.606 121.223 -0.088 0.000 2.857 236 L HA 0.182 4.522 4.340 -0.000 0.000 0.249 236 L C 0.045 176.763 176.870 -0.252 0.000 1.172 236 L CA -0.271 54.498 54.840 -0.118 0.000 0.980 236 L CB -0.026 41.995 42.059 -0.063 0.000 1.299 236 L HN 0.064 nan 8.230 nan 0.000 0.535 237 N N 0.000 118.463 118.700 -0.395 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.726 53.050 -0.539 0.000 0.885 237 N CB 0.000 37.616 38.487 -1.452 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667