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 3fz2_1_G DATA FIRST_RESID 3 DATA SEQUENCE HXKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELDSDTWQ AELHIEVFLP AQVPASELDA WXESRIYPVX SDIPALSDLI DATA SEQUENCE TSXVASGYDY RRDDDAGLWS SADLTYVITY E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.303 175.328 -0.041 0.000 0.993 3 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 3 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 6 H N -0.259 118.713 119.070 -0.164 0.000 2.387 6 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 6 H C 0.790 176.053 175.328 -0.108 0.000 1.099 6 H CA 1.651 57.601 56.048 -0.164 0.000 1.315 6 H CB 0.370 30.070 29.762 -0.104 0.000 1.380 6 H HN 0.162 nan 8.280 nan 0.000 0.513 7 T N 0.443 115.028 114.554 0.052 0.000 2.821 7 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 7 T C 1.734 176.427 174.700 -0.012 0.000 1.046 7 T CA 1.190 63.298 62.100 0.014 0.000 1.139 7 T CB -0.068 68.800 68.868 -0.000 0.000 0.871 7 T HN 0.475 nan 8.240 nan 0.000 0.454 8 E N 0.748 120.932 120.200 -0.026 0.000 2.047 8 E HA -0.031 4.319 4.350 -0.000 0.000 0.191 8 E C 2.245 178.813 176.600 -0.054 0.000 0.987 8 E CA 0.765 57.142 56.400 -0.039 0.000 0.799 8 E CB -0.274 29.403 29.700 -0.039 0.000 0.752 8 E HN 0.400 nan 8.360 nan 0.000 0.449 9 L N 0.720 121.893 121.223 -0.083 0.000 1.956 9 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 9 L C 2.584 179.411 176.870 -0.073 0.000 1.073 9 L CA 1.487 56.261 54.840 -0.111 0.000 0.762 9 L CB -0.557 41.379 42.059 -0.204 0.000 0.889 9 L HN 0.067 nan 8.230 nan 0.000 0.433 10 R N -0.239 120.229 120.500 -0.054 0.000 2.249 10 R HA -0.136 4.204 4.340 -0.000 0.000 0.230 10 R C 2.187 178.485 176.300 -0.003 0.000 1.121 10 R CA 1.022 57.114 56.100 -0.013 0.000 0.997 10 R CB -0.359 29.950 30.300 0.016 0.000 0.867 10 R HN 0.442 nan 8.270 nan 0.000 0.465 11 A N 1.084 123.891 122.820 -0.021 0.000 1.878 11 A HA 0.079 4.399 4.320 -0.000 0.000 0.213 11 A C 2.373 179.935 177.584 -0.037 0.000 1.192 11 A CA 0.977 52.998 52.037 -0.026 0.000 0.619 11 A CB -0.531 18.450 19.000 -0.031 0.000 0.837 11 A HN 0.302 nan 8.150 nan 0.000 0.446 12 A N -0.127 122.668 122.820 -0.042 0.000 1.884 12 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 12 A C 2.251 179.810 177.584 -0.042 0.000 1.197 12 A CA 2.337 54.346 52.037 -0.046 0.000 0.637 12 A CB -1.234 17.736 19.000 -0.049 0.000 0.827 12 A HN 0.437 nan 8.150 nan 0.000 0.450 13 V N -0.052 119.843 119.914 -0.032 0.000 2.223 13 V HA -0.279 3.841 4.120 -0.000 0.000 0.244 13 V C 2.570 178.673 176.094 0.014 0.000 1.045 13 V CA 2.044 64.338 62.300 -0.009 0.000 1.000 13 V CB -0.954 30.869 31.823 -0.000 0.000 0.635 13 V HN 0.589 nan 8.190 nan 0.000 0.445 14 L N -0.062 121.178 121.223 0.029 0.000 2.051 14 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 14 L C 2.461 179.260 176.870 -0.118 0.000 1.076 14 L CA 1.863 56.717 54.840 0.024 0.000 0.758 14 L CB -0.814 41.269 42.059 0.040 0.000 0.890 14 L HN 0.441 nan 8.230 nan 0.000 0.433 15 D N -0.016 120.321 120.400 -0.106 0.000 2.081 15 D HA -0.188 4.452 4.640 -0.000 0.000 0.194 15 D C 2.197 178.395 176.300 -0.169 0.000 0.986 15 D CA 1.653 55.564 54.000 -0.148 0.000 0.837 15 D CB -0.267 40.469 40.800 -0.107 0.000 0.985 15 D HN 0.313 nan 8.370 nan 0.000 0.448 16 A N 1.030 123.781 122.820 -0.115 0.000 1.940 16 A HA -0.215 4.105 4.320 -0.000 0.000 0.221 16 A C 2.489 180.016 177.584 -0.094 0.000 1.190 16 A CA 1.443 53.417 52.037 -0.106 0.000 0.647 16 A CB -0.977 17.996 19.000 -0.046 0.000 0.821 16 A HN 0.264 nan 8.150 nan 0.000 0.457 17 L N -1.423 119.774 121.223 -0.044 0.000 2.109 17 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 17 L C 3.153 179.968 176.870 -0.091 0.000 1.086 17 L CA 1.409 56.288 54.840 0.064 0.000 0.760 17 L CB -0.910 41.338 42.059 0.316 0.000 0.910 17 L HN 0.641 nan 8.230 nan 0.000 0.437 18 E N 1.124 121.064 120.200 -0.433 0.000 2.047 18 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 18 E C 2.457 178.897 176.600 -0.267 0.000 0.987 18 E CA 1.788 57.833 56.400 -0.591 0.000 0.799 18 E CB -0.863 28.443 29.700 -0.657 0.000 0.752 18 E HN 0.494 nan 8.360 nan 0.000 0.449 19 K N 0.202 120.431 120.400 -0.285 0.000 2.113 19 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 19 K C 1.869 178.344 176.600 -0.210 0.000 1.047 19 K CA 2.104 58.195 56.287 -0.327 0.000 0.928 19 K CB -0.844 31.314 32.500 -0.569 0.000 0.716 19 K HN 0.867 nan 8.250 nan 0.000 0.446 20 H N -1.779 117.285 119.070 -0.010 0.000 2.923 20 H HA 0.248 4.804 4.556 -0.000 0.000 0.268 20 H C -0.584 174.758 175.328 0.023 0.000 1.148 20 H CA -0.292 55.760 56.048 0.007 0.000 1.146 20 H CB 1.052 30.818 29.762 0.007 0.000 1.607 20 H HN 0.420 nan 8.280 nan 0.000 0.566 21 D N 1.280 121.769 120.400 0.149 0.000 3.453 21 D HA 0.103 4.743 4.640 -0.000 0.000 0.312 21 D C -0.041 176.371 176.300 0.186 0.000 1.349 21 D CA 0.070 54.142 54.000 0.118 0.000 0.739 21 D CB 0.696 41.557 40.800 0.102 0.000 1.312 21 D HN 0.410 nan 8.370 nan 0.000 0.628 22 T N -1.128 113.538 114.554 0.186 0.000 2.856 22 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 22 T C 0.927 175.763 174.700 0.226 0.000 1.008 22 T CA -0.567 61.718 62.100 0.307 0.000 0.997 22 T CB 1.753 70.776 68.868 0.260 0.000 0.992 22 T HN 0.060 nan 8.240 nan 0.000 0.454 23 G N 0.019 108.996 108.800 0.295 0.000 3.858 23 G HA2 0.542 4.502 3.960 -0.000 0.000 0.164 23 G HA3 0.542 4.502 3.960 -0.000 0.000 0.164 23 G C 0.446 175.507 174.900 0.269 0.000 1.116 23 G CA 0.926 46.156 45.100 0.217 0.000 0.830 23 G HN 1.137 nan 8.290 nan 0.000 0.666 24 A N 0.299 123.336 122.820 0.361 0.000 2.242 24 A HA 0.755 5.074 4.320 -0.000 0.000 0.304 24 A C 0.175 177.883 177.584 0.208 0.000 1.100 24 A CA -0.093 52.099 52.037 0.259 0.000 0.860 24 A CB 0.465 19.596 19.000 0.217 0.000 1.168 24 A HN 0.243 nan 8.150 nan 0.000 0.503 25 T N 1.482 116.101 114.554 0.108 0.000 2.738 25 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 25 T C -0.818 173.987 174.700 0.176 0.000 0.962 25 T CA 0.292 62.480 62.100 0.148 0.000 0.972 25 T CB -0.564 68.405 68.868 0.168 0.000 0.928 25 T HN 0.286 nan 8.240 nan 0.000 0.474 26 F N 3.069 123.066 119.950 0.079 0.000 2.410 26 F HA 0.537 5.064 4.527 -0.000 0.000 0.348 26 F C 0.054 175.858 175.800 0.006 0.000 1.106 26 F CA -1.090 56.999 58.000 0.149 0.000 1.163 26 F CB 0.518 39.568 39.000 0.084 0.000 1.129 26 F HN 0.425 nan 8.300 nan 0.000 0.516 27 F N 0.975 121.044 119.950 0.198 0.000 2.480 27 F HA 0.269 4.796 4.527 -0.000 0.000 0.329 27 F C -0.080 175.803 175.800 0.138 0.000 1.091 27 F CA -1.457 56.618 58.000 0.126 0.000 0.972 27 F CB 1.489 40.524 39.000 0.060 0.000 1.150 27 F HN 0.299 nan 8.300 nan 0.000 0.467 28 D N 1.715 122.254 120.400 0.231 0.000 2.485 28 D HA 0.523 5.163 4.640 -0.000 0.000 0.229 28 D C -0.001 176.393 176.300 0.157 0.000 1.101 28 D CA 0.366 54.464 54.000 0.163 0.000 0.906 28 D CB 0.148 40.996 40.800 0.080 0.000 1.019 28 D HN 0.890 nan 8.370 nan 0.000 0.516 29 G N 2.409 111.334 108.800 0.209 0.000 2.617 29 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 29 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 29 G C -0.617 174.308 174.900 0.041 0.000 1.214 29 G CA -1.111 44.069 45.100 0.133 0.000 0.796 29 G HN 0.575 nan 8.290 nan 0.000 0.654 30 R N 1.961 122.261 120.500 -0.332 0.000 2.449 30 R HA 0.362 4.702 4.340 -0.000 0.000 0.296 30 R C -1.349 174.684 176.300 -0.444 0.000 1.047 30 R CA -0.765 55.004 56.100 -0.552 0.000 1.018 30 R CB 0.300 29.901 30.300 -1.165 0.000 0.962 30 R HN 0.482 nan 8.270 nan 0.000 0.428 31 P HA 0.018 nan 4.420 nan 0.000 0.271 31 P C -0.358 176.500 177.300 -0.736 0.000 1.220 31 P CA -0.039 62.595 63.100 -0.778 0.000 0.768 31 P CB 1.492 32.235 31.700 -1.595 0.000 0.848 32 A N 4.595 127.127 122.820 -0.479 0.000 1.823 32 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 32 A C 1.339 178.668 177.584 -0.425 0.000 1.227 32 A CA 2.037 53.862 52.037 -0.354 0.000 0.616 32 A CB -1.386 17.486 19.000 -0.214 0.000 0.874 32 A HN 0.570 nan 8.150 nan 0.000 0.455 33 V N -2.443 117.257 119.914 -0.356 0.000 3.302 33 V HA 0.718 4.838 4.120 -0.000 0.000 0.316 33 V C -0.253 175.589 176.094 -0.420 0.000 1.111 33 V CA -1.136 60.993 62.300 -0.285 0.000 1.029 33 V CB 1.092 32.850 31.823 -0.108 0.000 1.170 33 V HN 0.470 nan 8.190 nan 0.000 0.452 34 F N 0.594 120.395 119.950 -0.248 0.000 2.563 34 F HA 0.495 5.021 4.527 -0.000 0.000 0.316 34 F C -0.678 174.947 175.800 -0.292 0.000 1.076 34 F CA -1.095 56.677 58.000 -0.380 0.000 0.921 34 F CB 2.346 41.016 39.000 -0.549 0.000 1.209 34 F HN 0.742 nan 8.300 nan 0.000 0.462 35 D N 2.073 122.446 120.400 -0.044 0.000 2.280 35 D HA 0.207 4.847 4.640 -0.000 0.000 0.236 35 D C 0.700 176.760 176.300 -0.401 0.000 1.082 35 D CA -0.063 53.848 54.000 -0.148 0.000 0.834 35 D CB 1.470 42.233 40.800 -0.062 0.000 1.100 35 D HN 0.798 nan 8.370 nan 0.000 0.486 36 E N 2.537 122.598 120.200 -0.233 0.000 2.169 36 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 36 E C 1.951 178.443 176.600 -0.180 0.000 1.016 36 E CA 2.244 58.550 56.400 -0.157 0.000 0.817 36 E CB -0.735 28.986 29.700 0.037 0.000 0.736 36 E HN 0.732 nan 8.360 nan 0.000 0.462 37 A N 0.604 123.339 122.820 -0.142 0.000 2.015 37 A HA 0.155 4.475 4.320 -0.000 0.000 0.219 37 A C 2.345 179.849 177.584 -0.135 0.000 1.163 37 A CA 1.999 53.987 52.037 -0.082 0.000 0.646 37 A CB -1.189 17.786 19.000 -0.042 0.000 0.806 37 A HN 0.720 nan 8.150 nan 0.000 0.448 38 D N -0.361 119.858 120.400 -0.301 0.000 2.123 38 D HA -0.022 4.618 4.640 -0.000 0.000 0.196 38 D C 0.669 176.790 176.300 -0.298 0.000 0.992 38 D CA 0.871 54.689 54.000 -0.303 0.000 0.833 38 D CB -0.724 39.804 40.800 -0.454 0.000 0.954 38 D HN 0.350 nan 8.370 nan 0.000 0.455 39 F N 1.487 121.284 119.950 -0.255 0.000 2.612 39 F HA 0.295 4.822 4.527 -0.000 0.000 0.389 39 F C -1.498 174.251 175.800 -0.085 0.000 1.055 39 F CA -2.478 55.389 58.000 -0.221 0.000 1.232 39 F CB 0.194 39.093 39.000 -0.170 0.000 1.044 39 F HN 0.115 nan 8.300 nan 0.000 0.560 40 P HA 0.489 nan 4.420 nan 0.000 0.290 40 P C -1.244 175.974 177.300 -0.136 0.000 1.276 40 P CA -0.369 62.701 63.100 -0.049 0.000 0.808 40 P CB 1.803 33.371 31.700 -0.221 0.000 0.966 41 A N 2.988 125.700 122.820 -0.180 0.000 2.354 41 A HA 0.732 5.052 4.320 -0.000 0.000 0.321 41 A C -0.907 176.612 177.584 -0.107 0.000 1.125 41 A CA -0.713 51.259 52.037 -0.109 0.000 0.799 41 A CB 1.536 20.420 19.000 -0.192 0.000 1.293 41 A HN 0.354 nan 8.150 nan 0.000 0.452 42 V N 0.255 120.112 119.914 -0.095 0.000 2.709 42 V HA 0.757 4.877 4.120 -0.000 0.000 0.308 42 V C -0.017 176.173 176.094 0.160 0.000 1.062 42 V CA -0.168 62.064 62.300 -0.114 0.000 0.901 42 V CB 1.722 33.277 31.823 -0.446 0.000 1.003 42 V HN 1.429 nan 8.190 nan 0.000 0.425 43 A N 3.920 126.890 122.820 0.251 0.000 2.371 43 A HA 0.895 5.215 4.320 -0.000 0.000 0.311 43 A C -1.211 176.516 177.584 0.238 0.000 1.068 43 A CA -0.568 51.682 52.037 0.354 0.000 0.744 43 A CB 1.903 21.177 19.000 0.457 0.000 1.239 43 A HN 0.679 nan 8.150 nan 0.000 0.435 44 V N 3.786 123.848 119.914 0.247 0.000 2.378 44 V HA 0.649 4.769 4.120 -0.000 0.000 0.288 44 V C -0.862 175.328 176.094 0.160 0.000 1.016 44 V CA -0.248 62.117 62.300 0.107 0.000 0.840 44 V CB 0.445 32.341 31.823 0.122 0.000 0.994 44 V HN 0.945 nan 8.190 nan 0.000 0.431 45 Y N 3.546 123.893 120.300 0.077 0.000 2.670 45 Y HA 0.859 5.409 4.550 -0.000 0.000 0.334 45 Y C -1.432 174.483 175.900 0.025 0.000 1.185 45 Y CA -1.695 56.414 58.100 0.015 0.000 1.053 45 Y CB 1.387 39.819 38.460 -0.046 0.000 1.298 45 Y HN 0.372 nan 8.280 nan 0.000 0.459 46 L N 1.749 123.099 121.223 0.211 0.000 2.322 46 L HA 0.919 5.259 4.340 -0.000 0.000 0.269 46 L C -0.422 176.559 176.870 0.185 0.000 1.012 46 L CA -0.737 54.184 54.840 0.135 0.000 0.815 46 L CB 2.514 44.525 42.059 -0.080 0.000 1.295 46 L HN 1.017 nan 8.230 nan 0.000 0.438 47 T N -2.950 111.729 114.554 0.208 0.000 2.889 47 T HA 0.529 4.879 4.350 -0.000 0.000 0.315 47 T C 0.403 175.225 174.700 0.203 0.000 1.291 47 T CA -0.134 62.078 62.100 0.187 0.000 1.028 47 T CB 1.653 70.642 68.868 0.202 0.000 1.235 47 T HN 1.023 nan 8.240 nan 0.000 0.491 48 G N 0.643 109.547 108.800 0.175 0.000 2.187 48 G HA2 0.052 4.012 3.960 -0.000 0.000 0.261 48 G HA3 0.052 4.012 3.960 -0.000 0.000 0.261 48 G C 0.520 175.546 174.900 0.210 0.000 1.000 48 G CA 0.161 45.362 45.100 0.168 0.000 0.718 48 G HN 1.840 nan 8.290 nan 0.000 0.519 49 A N 0.312 123.303 122.820 0.285 0.000 2.537 49 A HA 0.517 4.837 4.320 -0.000 0.000 0.260 49 A C 0.676 178.568 177.584 0.513 0.000 1.082 49 A CA 1.127 53.444 52.037 0.468 0.000 0.765 49 A CB -0.043 19.290 19.000 0.556 0.000 1.019 49 A HN 1.240 nan 8.150 nan 0.000 0.507 50 E N 2.096 122.480 120.200 0.306 0.000 2.408 50 E HA 0.440 4.790 4.350 -0.000 0.000 0.275 50 E C -1.286 174.798 176.600 -0.859 0.000 0.935 50 E CA -0.946 55.334 56.400 -0.199 0.000 0.775 50 E CB 0.875 30.508 29.700 -0.112 0.000 1.277 50 E HN 0.504 nan 8.360 nan 0.000 0.455 51 Y N 1.636 121.006 120.300 -1.550 0.000 2.496 51 Y HA 0.157 4.707 4.550 -0.000 0.000 0.334 51 Y C 0.404 175.885 175.900 -0.699 0.000 1.080 51 Y CA 0.698 57.849 58.100 -1.581 0.000 1.355 51 Y CB 1.266 39.073 38.460 -1.088 0.000 1.193 51 Y HN 0.645 nan 8.280 nan 0.000 0.523 52 T N 4.108 118.045 114.554 -1.027 0.000 3.022 52 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 52 T C 0.415 174.662 174.700 -0.755 0.000 1.060 52 T CA 0.610 62.313 62.100 -0.661 0.000 1.013 52 T CB -0.105 68.521 68.868 -0.403 0.000 0.982 52 T HN 1.036 nan 8.240 nan 0.000 0.508 53 G N 0.288 108.235 108.800 -1.421 0.000 2.340 53 G HA2 0.436 4.396 3.960 -0.000 0.000 0.282 53 G HA3 0.436 4.396 3.960 -0.000 0.000 0.282 53 G C -1.792 172.774 174.900 -0.557 0.000 1.312 53 G CA -0.251 44.328 45.100 -0.869 0.000 0.942 53 G HN 0.316 nan 8.290 nan 0.000 0.495 54 E N -0.238 119.906 120.200 -0.094 0.000 2.222 54 E HA 0.711 5.061 4.350 -0.000 0.000 0.267 54 E C -0.004 176.603 176.600 0.011 0.000 0.884 54 E CA -0.605 55.825 56.400 0.051 0.000 0.764 54 E CB 1.649 31.447 29.700 0.164 0.000 1.169 54 E HN 0.625 nan 8.360 nan 0.000 0.413 55 E N 1.040 121.254 120.200 0.023 0.000 3.188 55 E HA 0.357 4.707 4.350 -0.000 0.000 0.262 55 E C 1.673 178.292 176.600 0.031 0.000 1.341 55 E CA -0.549 55.861 56.400 0.017 0.000 1.140 55 E CB 0.636 30.349 29.700 0.022 0.000 1.306 55 E HN 0.587 nan 8.360 nan 0.000 0.694 56 L N 0.329 121.568 121.223 0.025 0.000 1.963 56 L HA -0.269 4.071 4.340 -0.000 0.000 0.220 56 L C 1.759 178.650 176.870 0.035 0.000 1.076 56 L CA 2.524 57.380 54.840 0.026 0.000 0.772 56 L CB -0.717 41.355 42.059 0.022 0.000 0.892 56 L HN 0.706 nan 8.230 nan 0.000 0.435 57 D N -1.508 118.915 120.400 0.039 0.000 2.692 57 D HA 0.419 5.059 4.640 -0.000 0.000 0.290 57 D C 0.388 176.722 176.300 0.056 0.000 1.455 57 D CA 0.274 54.301 54.000 0.044 0.000 0.796 57 D CB 0.699 41.519 40.800 0.034 0.000 1.131 57 D HN 0.175 nan 8.370 nan 0.000 0.467 58 S N -1.238 114.501 115.700 0.066 0.000 2.677 58 S HA 0.645 5.115 4.470 -0.000 0.000 0.304 58 S C -1.176 173.499 174.600 0.124 0.000 1.108 58 S CA 0.662 58.913 58.200 0.085 0.000 0.944 58 S CB 1.700 64.941 63.200 0.069 0.000 1.127 58 S HN 0.621 nan 8.310 nan 0.000 0.511 59 D N 1.115 121.620 120.400 0.175 0.000 2.440 59 D HA 0.568 5.208 4.640 -0.000 0.000 0.239 59 D C -0.482 175.983 176.300 0.275 0.000 1.084 59 D CA -0.550 53.630 54.000 0.301 0.000 0.843 59 D CB 1.177 42.238 40.800 0.435 0.000 1.097 59 D HN 0.505 nan 8.370 nan 0.000 0.531 60 T N 1.952 116.541 114.554 0.057 0.000 2.794 60 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 60 T C -0.818 173.764 174.700 -0.197 0.000 0.949 60 T CA 0.020 62.074 62.100 -0.077 0.000 1.101 60 T CB 0.164 68.910 68.868 -0.203 0.000 0.905 60 T HN 0.527 nan 8.240 nan 0.000 0.516 61 W N 1.621 122.664 121.300 -0.428 0.000 2.864 61 W HA 0.560 5.220 4.660 -0.000 0.000 0.343 61 W C -0.037 176.157 176.519 -0.542 0.000 1.109 61 W CA -0.842 56.191 57.345 -0.520 0.000 1.192 61 W CB 1.594 30.614 29.460 -0.733 0.000 1.426 61 W HN 0.487 nan 8.180 nan 0.000 0.529 62 Q N 1.581 121.326 119.800 -0.091 0.000 2.394 62 Q HA 0.839 5.179 4.340 -0.000 0.000 0.273 62 Q C -1.077 175.055 176.000 0.221 0.000 1.089 62 Q CA -0.598 55.226 55.803 0.036 0.000 0.812 62 Q CB 2.364 31.099 28.738 -0.006 0.000 1.353 62 Q HN 0.613 nan 8.270 nan 0.000 0.438 63 A N 2.412 125.411 122.820 0.298 0.000 2.564 63 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 63 A C -1.837 175.875 177.584 0.214 0.000 1.102 63 A CA -0.689 51.530 52.037 0.304 0.000 0.660 63 A CB 1.818 21.075 19.000 0.428 0.000 1.283 63 A HN 0.742 nan 8.150 nan 0.000 0.430 64 E N 0.380 120.695 120.200 0.192 0.000 2.114 64 E HA 0.487 4.837 4.350 -0.000 0.000 0.266 64 E C -1.436 175.264 176.600 0.167 0.000 0.896 64 E CA -0.594 55.894 56.400 0.147 0.000 0.750 64 E CB 1.063 30.859 29.700 0.161 0.000 1.121 64 E HN 0.592 nan 8.360 nan 0.000 0.413 65 L N 6.174 127.448 121.223 0.086 0.000 2.278 65 L HA 0.254 4.594 4.340 -0.000 0.000 0.287 65 L C -1.026 175.816 176.870 -0.048 0.000 1.072 65 L CA 0.046 54.921 54.840 0.059 0.000 0.819 65 L CB 0.319 42.412 42.059 0.058 0.000 1.176 65 L HN 0.608 nan 8.230 nan 0.000 0.435 66 H N 6.226 125.123 119.070 -0.289 0.000 2.479 66 H HA 0.531 5.087 4.556 -0.000 0.000 0.335 66 H C -0.788 174.270 175.328 -0.450 0.000 1.142 66 H CA -0.634 55.100 56.048 -0.523 0.000 1.234 66 H CB 2.045 31.041 29.762 -1.276 0.000 1.503 66 H HN 0.538 nan 8.280 nan 0.000 0.510 67 I N 2.321 122.754 120.570 -0.229 0.000 2.603 67 I HA 0.063 4.233 4.170 -0.000 0.000 0.276 67 I C -0.511 175.476 176.117 -0.216 0.000 1.133 67 I CA -0.074 61.137 61.300 -0.148 0.000 1.070 67 I CB 1.706 39.668 38.000 -0.064 0.000 1.215 67 I HN 0.488 nan 8.210 nan 0.000 0.487 68 E N 5.285 125.361 120.200 -0.207 0.000 2.133 68 E HA 0.533 4.883 4.350 -0.000 0.000 0.274 68 E C -1.234 175.045 176.600 -0.536 0.000 0.930 68 E CA -0.653 55.516 56.400 -0.385 0.000 0.770 68 E CB 1.795 31.290 29.700 -0.341 0.000 1.104 68 E HN 0.280 nan 8.360 nan 0.000 0.403 69 V N 5.970 125.530 119.914 -0.590 0.000 2.383 69 V HA 0.300 4.420 4.120 -0.000 0.000 0.275 69 V C -0.536 175.205 176.094 -0.589 0.000 1.036 69 V CA -0.352 61.616 62.300 -0.554 0.000 0.889 69 V CB 0.141 31.634 31.823 -0.549 0.000 0.985 69 V HN 0.527 nan 8.190 nan 0.000 0.459 70 F N 5.485 125.285 119.950 -0.250 0.000 2.450 70 F HA 0.790 5.317 4.527 -0.000 0.000 0.332 70 F C 0.109 175.799 175.800 -0.182 0.000 1.093 70 F CA -0.725 57.215 58.000 -0.101 0.000 1.003 70 F CB 1.290 40.260 39.000 -0.049 0.000 1.151 70 F HN 0.184 nan 8.300 nan 0.000 0.474 71 L N 1.894 123.098 121.223 -0.032 0.000 2.479 71 L HA 0.508 4.848 4.340 -0.000 0.000 0.255 71 L C -2.720 173.778 176.870 -0.620 0.000 1.026 71 L CA -2.493 52.156 54.840 -0.317 0.000 0.842 71 L CB 2.696 44.656 42.059 -0.164 0.000 1.444 71 L HN 0.270 nan 8.230 nan 0.000 0.409 72 P HA -0.031 nan 4.420 nan 0.000 0.265 72 P C 0.090 177.219 177.300 -0.285 0.000 1.187 72 P CA 0.351 63.058 63.100 -0.655 0.000 0.766 72 P CB 0.764 32.242 31.700 -0.369 0.000 0.820 73 A N 3.895 126.602 122.820 -0.188 0.000 1.862 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 73 A C 1.683 179.212 177.584 -0.092 0.000 1.251 73 A CA 2.512 54.478 52.037 -0.119 0.000 0.673 73 A CB -2.183 16.756 19.000 -0.101 0.000 0.843 73 A HN 0.612 nan 8.150 nan 0.000 0.458 74 Q N -0.234 119.522 119.800 -0.074 0.000 2.546 74 Q HA 0.448 4.788 4.340 -0.000 0.000 0.237 74 Q C -0.140 175.834 176.000 -0.043 0.000 1.333 74 Q CA 0.480 56.252 55.803 -0.051 0.000 0.877 74 Q CB -1.745 26.971 28.738 -0.037 0.000 1.629 74 Q HN 2.010 nan 8.270 nan 0.000 0.549 75 V N -1.393 118.498 119.914 -0.038 0.000 3.087 75 V HA 0.894 5.014 4.120 -0.000 0.000 0.306 75 V C -2.541 173.549 176.094 -0.005 0.000 1.187 75 V CA -1.808 60.481 62.300 -0.018 0.000 0.999 75 V CB 1.761 33.572 31.823 -0.020 0.000 1.049 75 V HN 0.582 nan 8.190 nan 0.000 0.431 76 P HA 0.421 nan 4.420 nan 0.000 0.296 76 P C 0.470 177.788 177.300 0.030 0.000 1.295 76 P CA 0.435 63.540 63.100 0.009 0.000 0.754 76 P CB 0.910 32.619 31.700 0.015 0.000 1.311 77 A N -0.942 121.894 122.820 0.026 0.000 2.252 77 A HA 0.082 4.402 4.320 -0.000 0.000 0.213 77 A C 2.136 179.809 177.584 0.148 0.000 1.188 77 A CA 0.488 52.572 52.037 0.079 0.000 0.863 77 A CB -0.798 18.159 19.000 -0.071 0.000 0.893 77 A HN 0.452 nan 8.150 nan 0.000 0.495 78 S N 0.034 115.791 115.700 0.095 0.000 2.383 78 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 78 S C 1.819 176.504 174.600 0.141 0.000 1.026 78 S CA 1.375 59.641 58.200 0.109 0.000 0.981 78 S CB -0.166 63.074 63.200 0.067 0.000 0.818 78 S HN 0.716 nan 8.310 nan 0.000 0.472 79 E N 0.921 121.200 120.200 0.132 0.000 2.106 79 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 79 E C 1.944 178.673 176.600 0.215 0.000 0.984 79 E CA 0.625 57.121 56.400 0.160 0.000 0.806 79 E CB -0.092 29.687 29.700 0.131 0.000 0.750 79 E HN 0.422 nan 8.360 nan 0.000 0.458 80 L N 1.008 122.346 121.223 0.191 0.000 2.046 80 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 80 L C 2.070 179.100 176.870 0.267 0.000 1.077 80 L CA 1.186 56.135 54.840 0.182 0.000 0.747 80 L CB -0.317 41.840 42.059 0.165 0.000 0.896 80 L HN 0.111 nan 8.230 nan 0.000 0.432 81 D N 0.057 120.642 120.400 0.309 0.000 2.117 81 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 81 D C 2.216 178.684 176.300 0.280 0.000 0.982 81 D CA 1.383 55.581 54.000 0.330 0.000 0.828 81 D CB -0.144 40.818 40.800 0.271 0.000 0.967 81 D HN 0.296 nan 8.370 nan 0.000 0.464 82 A N 1.448 124.407 122.820 0.232 0.000 1.873 82 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 82 A C 1.319 179.040 177.584 0.229 0.000 1.193 82 A CA 0.841 52.991 52.037 0.189 0.000 0.629 82 A CB -0.956 18.134 19.000 0.150 0.000 0.826 82 A HN 0.345 nan 8.150 nan 0.000 0.447 86 S N -0.229 115.549 115.700 0.131 0.000 2.297 86 S HA 0.036 4.506 4.470 -0.000 0.000 0.200 86 S C 2.034 176.645 174.600 0.017 0.000 1.011 86 S CA 1.493 59.709 58.200 0.026 0.000 0.938 86 S CB -0.075 63.074 63.200 -0.085 0.000 0.924 86 S HN 0.371 nan 8.310 nan 0.000 0.504 87 R N 0.245 120.711 120.500 -0.057 0.000 2.299 87 R HA 0.418 4.758 4.340 -0.000 0.000 0.197 87 R C 1.461 177.861 176.300 0.166 0.000 0.971 87 R CA 0.687 56.792 56.100 0.009 0.000 1.030 87 R CB -0.154 30.067 30.300 -0.132 0.000 0.932 87 R HN 0.490 nan 8.270 nan 0.000 0.477 88 I N -2.971 117.716 120.570 0.195 0.000 3.534 88 I HA 0.011 4.181 4.170 -0.000 0.000 0.251 88 I C 1.049 177.253 176.117 0.146 0.000 1.136 88 I CA -0.050 61.347 61.300 0.162 0.000 1.475 88 I CB -0.297 37.771 38.000 0.114 0.000 1.526 88 I HN -0.115 nan 8.210 nan 0.000 0.454 89 Y N 1.866 122.264 120.300 0.163 0.000 2.139 89 Y HA -0.210 4.340 4.550 -0.000 0.000 0.282 89 Y C -0.314 175.653 175.900 0.112 0.000 1.179 89 Y CA 2.167 60.352 58.100 0.143 0.000 1.161 89 Y CB -2.217 36.312 38.460 0.115 0.000 0.970 89 Y HN 0.180 nan 8.280 nan 0.000 0.511 90 P HA -0.163 nan 4.420 nan 0.000 0.210 90 P C 0.774 178.158 177.300 0.140 0.000 1.185 90 P CA 1.589 64.787 63.100 0.164 0.000 0.924 90 P CB -0.173 31.601 31.700 0.124 0.000 0.786 94 D N 0.874 121.294 120.400 0.033 0.000 2.369 94 D HA 0.613 5.253 4.640 -0.000 0.000 0.212 94 D C -1.225 175.081 176.300 0.009 0.000 1.326 94 D CA -0.384 53.626 54.000 0.016 0.000 0.933 94 D CB 0.236 41.051 40.800 0.025 0.000 1.516 94 D HN 0.471 nan 8.370 nan 0.000 0.557 95 I N 2.776 123.338 120.570 -0.013 0.000 2.439 95 I HA 0.387 4.557 4.170 -0.000 0.000 0.283 95 I C -1.372 174.734 176.117 -0.019 0.000 1.023 95 I CA -2.161 59.129 61.300 -0.017 0.000 1.100 95 I CB 2.563 40.540 38.000 -0.037 0.000 1.238 95 I HN 0.301 nan 8.210 nan 0.000 0.445 96 P HA -0.183 nan 4.420 nan 0.000 0.214 96 P C 1.427 178.718 177.300 -0.014 0.000 1.162 96 P CA 1.435 64.530 63.100 -0.008 0.000 0.879 96 P CB 0.438 32.137 31.700 -0.002 0.000 0.786 97 A N 0.450 123.258 122.820 -0.020 0.000 1.859 97 A HA -0.217 4.102 4.320 -0.000 0.000 0.217 97 A C 2.363 179.930 177.584 -0.029 0.000 1.198 97 A CA 2.238 54.260 52.037 -0.025 0.000 0.629 97 A CB -1.790 17.191 19.000 -0.032 0.000 0.830 97 A HN 0.207 nan 8.150 nan 0.000 0.446 98 L N 0.007 121.207 121.223 -0.039 0.000 2.042 98 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 98 L C 2.638 179.486 176.870 -0.035 0.000 1.076 98 L CA 2.640 57.450 54.840 -0.049 0.000 0.749 98 L CB -0.880 41.136 42.059 -0.072 0.000 0.893 98 L HN 0.401 nan 8.230 nan 0.000 0.432 99 S N -1.126 114.557 115.700 -0.028 0.000 2.400 99 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 99 S C 1.722 176.322 174.600 0.001 0.000 1.025 99 S CA 1.565 59.757 58.200 -0.014 0.000 0.993 99 S CB -0.431 62.763 63.200 -0.010 0.000 0.808 99 S HN 0.592 nan 8.310 nan 0.000 0.478 100 D N 1.100 121.499 120.400 -0.001 0.000 2.091 100 D HA -0.012 4.628 4.640 -0.000 0.000 0.199 100 D C 2.011 178.321 176.300 0.016 0.000 0.980 100 D CA 1.048 55.052 54.000 0.007 0.000 0.831 100 D CB -0.412 40.389 40.800 0.002 0.000 0.987 100 D HN 0.394 nan 8.370 nan 0.000 0.460 101 L N 1.068 122.295 121.223 0.007 0.000 2.187 101 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 101 L C 1.597 178.499 176.870 0.054 0.000 1.100 101 L CA 0.644 55.493 54.840 0.014 0.000 0.765 101 L CB -0.469 41.576 42.059 -0.023 0.000 0.904 101 L HN 0.135 nan 8.230 nan 0.000 0.437 102 I N -4.621 115.982 120.570 0.055 0.000 2.982 102 I HA 0.290 4.460 4.170 -0.000 0.000 0.312 102 I C 1.081 177.255 176.117 0.096 0.000 1.041 102 I CA -0.522 60.844 61.300 0.110 0.000 1.053 102 I CB 1.790 39.847 38.000 0.094 0.000 1.248 102 I HN -0.134 nan 8.210 nan 0.000 0.471 103 T N -1.220 113.405 114.554 0.118 0.000 3.001 103 T HA 0.327 4.677 4.350 -0.000 0.000 0.251 103 T C 0.558 175.297 174.700 0.065 0.000 1.040 103 T CA 0.409 62.557 62.100 0.081 0.000 0.985 103 T CB -0.419 68.495 68.868 0.076 0.000 1.011 103 T HN 1.023 nan 8.240 nan 0.000 0.509 107 A N 3.374 126.317 122.820 0.205 0.000 2.483 107 A HA 0.680 5.000 4.320 -0.000 0.000 0.238 107 A C 0.990 178.541 177.584 -0.055 0.000 1.070 107 A CA 1.041 53.064 52.037 -0.023 0.000 0.770 107 A CB 1.047 20.029 19.000 -0.029 0.000 1.008 107 A HN 1.549 nan 8.150 nan 0.000 0.497 108 S N 0.909 116.512 115.700 -0.162 0.000 3.214 108 S HA 0.605 5.075 4.470 -0.000 0.000 0.182 108 S C 0.810 175.356 174.600 -0.089 0.000 0.728 108 S CA 0.718 58.862 58.200 -0.094 0.000 0.814 108 S CB -0.106 63.036 63.200 -0.097 0.000 0.859 108 S HN 1.475 nan 8.310 nan 0.000 0.647 109 G N -0.662 108.063 108.800 -0.124 0.000 3.015 109 G HA2 0.633 4.593 3.960 -0.000 0.000 0.281 109 G HA3 0.633 4.593 3.960 -0.000 0.000 0.281 109 G C -2.179 172.702 174.900 -0.031 0.000 1.386 109 G CA -0.522 44.544 45.100 -0.058 0.000 0.959 109 G HN 0.468 nan 8.290 nan 0.000 0.522 110 Y N 0.772 120.992 120.300 -0.134 0.000 2.287 110 Y HA 0.380 4.930 4.550 -0.000 0.000 0.325 110 Y C -1.421 174.364 175.900 -0.191 0.000 1.139 110 Y CA -0.843 57.151 58.100 -0.177 0.000 1.167 110 Y CB 1.442 39.836 38.460 -0.110 0.000 1.158 110 Y HN 0.432 nan 8.280 nan 0.000 0.434 111 D N 4.586 124.759 120.400 -0.377 0.000 2.342 111 D HA 0.225 4.865 4.640 -0.000 0.000 0.243 111 D C -1.327 174.712 176.300 -0.436 0.000 1.019 111 D CA -0.413 53.442 54.000 -0.241 0.000 0.864 111 D CB 1.923 42.668 40.800 -0.092 0.000 1.315 111 D HN 0.424 nan 8.370 nan 0.000 0.468 112 Y N 1.057 121.333 120.300 -0.040 0.000 2.404 112 Y HA 0.345 4.895 4.550 -0.000 0.000 0.344 112 Y C 0.824 176.705 175.900 -0.031 0.000 0.970 112 Y CA -0.405 57.670 58.100 -0.042 0.000 1.180 112 Y CB 0.970 39.434 38.460 0.007 0.000 1.138 112 Y HN -0.038 nan 8.280 nan 0.000 0.510 113 R N 3.031 123.563 120.500 0.053 0.000 2.828 113 R HA 0.735 5.075 4.340 -0.000 0.000 0.264 113 R C -0.370 175.917 176.300 -0.022 0.000 1.022 113 R CA -1.185 54.949 56.100 0.056 0.000 1.021 113 R CB 2.105 32.477 30.300 0.120 0.000 1.163 113 R HN 0.710 nan 8.270 nan 0.000 0.494 114 R N -1.371 119.020 120.500 -0.181 0.000 2.905 114 R HA 0.487 4.827 4.340 -0.000 0.000 0.260 114 R C -1.240 174.519 176.300 -0.902 0.000 1.086 114 R CA -0.692 55.107 56.100 -0.503 0.000 0.978 114 R CB 0.634 30.758 30.300 -0.293 0.000 1.215 114 R HN 0.621 nan 8.270 nan 0.000 0.480 115 D N -0.353 119.330 120.400 -1.195 0.000 2.422 115 D HA 0.286 4.926 4.640 -0.000 0.000 0.227 115 D C 0.834 176.915 176.300 -0.364 0.000 1.190 115 D CA 0.172 53.583 54.000 -0.982 0.000 0.905 115 D CB 0.467 40.556 40.800 -1.185 0.000 1.034 115 D HN 0.601 nan 8.370 nan 0.000 0.507 116 D N -0.027 120.260 120.400 -0.189 0.000 2.097 116 D HA -0.010 4.630 4.640 -0.000 0.000 0.197 116 D C 1.923 178.193 176.300 -0.049 0.000 0.984 116 D CA 1.959 55.903 54.000 -0.093 0.000 0.826 116 D CB -0.867 39.908 40.800 -0.042 0.000 0.973 116 D HN 0.660 nan 8.370 nan 0.000 0.460 117 D N -0.326 120.071 120.400 -0.005 0.000 2.084 117 D HA 0.317 4.957 4.640 -0.000 0.000 0.199 117 D C 2.381 178.693 176.300 0.021 0.000 0.981 117 D CA 2.526 56.537 54.000 0.019 0.000 0.841 117 D CB -0.615 40.215 40.800 0.049 0.000 0.997 117 D HN 0.714 nan 8.370 nan 0.000 0.454 118 A N -1.434 121.416 122.820 0.050 0.000 2.044 118 A HA 0.492 4.812 4.320 -0.000 0.000 0.213 118 A C 2.478 180.068 177.584 0.011 0.000 1.169 118 A CA 1.515 53.590 52.037 0.063 0.000 0.724 118 A CB -0.240 18.852 19.000 0.155 0.000 0.840 118 A HN 1.661 nan 8.150 nan 0.000 0.463 119 G N -2.417 106.330 108.800 -0.089 0.000 2.198 119 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.260 119 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.260 119 G C 0.742 175.586 174.900 -0.093 0.000 1.025 119 G CA 0.743 45.750 45.100 -0.154 0.000 0.769 119 G HN 1.552 nan 8.290 nan 0.000 0.507 120 L N -0.869 120.364 121.223 0.016 0.000 2.628 120 L HA 0.700 5.040 4.340 -0.000 0.000 0.229 120 L C 1.119 178.177 176.870 0.313 0.000 1.137 120 L CA 1.017 55.981 54.840 0.207 0.000 0.909 120 L CB -1.051 41.231 42.059 0.371 0.000 1.137 120 L HN 1.153 nan 8.230 nan 0.000 0.470 121 W N -1.818 119.532 121.300 0.083 0.000 2.989 121 W HA 0.644 5.304 4.660 -0.000 0.000 0.344 121 W C -0.785 175.756 176.519 0.036 0.000 1.233 121 W CA -0.419 56.926 57.345 0.000 0.000 1.187 121 W CB 0.653 30.276 29.460 0.272 0.000 1.443 121 W HN 0.331 nan 8.180 nan 0.000 0.573 122 S N 1.017 116.856 115.700 0.231 0.000 2.536 122 S HA 0.815 5.285 4.470 -0.000 0.000 0.271 122 S C -0.824 173.949 174.600 0.289 0.000 1.134 122 S CA -0.119 58.144 58.200 0.106 0.000 0.897 122 S CB 1.848 65.042 63.200 -0.011 0.000 1.094 122 S HN 1.215 nan 8.310 nan 0.000 0.473 123 S N 1.098 116.927 115.700 0.215 0.000 2.720 123 S HA 0.946 5.416 4.470 -0.000 0.000 0.287 123 S C -0.851 173.648 174.600 -0.168 0.000 1.168 123 S CA -0.729 57.450 58.200 -0.035 0.000 0.832 123 S CB 1.218 64.235 63.200 -0.305 0.000 1.166 123 S HN 2.008 nan 8.310 nan 0.000 0.493 124 A N 0.554 123.145 122.820 -0.381 0.000 2.353 124 A HA 0.703 5.023 4.320 -0.000 0.000 0.299 124 A C -1.499 175.696 177.584 -0.649 0.000 1.089 124 A CA -0.461 51.200 52.037 -0.627 0.000 0.736 124 A CB 1.113 19.740 19.000 -0.622 0.000 1.195 124 A HN 0.803 nan 8.150 nan 0.000 0.447 125 D N 2.550 122.564 120.400 -0.642 0.000 2.441 125 D HA 0.431 5.071 4.640 -0.000 0.000 0.231 125 D C -0.902 175.080 176.300 -0.530 0.000 1.073 125 D CA -0.149 53.578 54.000 -0.455 0.000 0.850 125 D CB 0.889 41.565 40.800 -0.206 0.000 1.062 125 D HN 0.333 nan 8.370 nan 0.000 0.524 126 L N 4.374 125.307 121.223 -0.483 0.000 2.290 126 L HA 0.578 4.918 4.340 -0.000 0.000 0.284 126 L C -0.342 176.304 176.870 -0.373 0.000 1.078 126 L CA 0.046 54.643 54.840 -0.405 0.000 0.815 126 L CB 0.994 42.845 42.059 -0.347 0.000 1.162 126 L HN 0.523 nan 8.230 nan 0.000 0.435 127 T N 1.532 115.830 114.554 -0.425 0.000 2.876 127 T HA 0.667 5.017 4.350 -0.000 0.000 0.289 127 T C -0.814 173.625 174.700 -0.436 0.000 1.014 127 T CA -0.593 61.254 62.100 -0.422 0.000 0.986 127 T CB 1.129 69.704 68.868 -0.489 0.000 1.021 127 T HN 0.365 nan 8.240 nan 0.000 0.458 128 Y N 0.231 120.451 120.300 -0.132 0.000 2.536 128 Y HA 0.643 5.193 4.550 -0.000 0.000 0.347 128 Y C -0.299 175.583 175.900 -0.031 0.000 1.000 128 Y CA -1.312 56.758 58.100 -0.051 0.000 1.051 128 Y CB 2.176 40.622 38.460 -0.024 0.000 1.259 128 Y HN 0.560 nan 8.280 nan 0.000 0.468 129 V N 4.724 124.742 119.914 0.173 0.000 2.394 129 V HA 0.490 4.610 4.120 -0.000 0.000 0.282 129 V C -0.182 176.003 176.094 0.152 0.000 1.031 129 V CA -0.606 61.772 62.300 0.130 0.000 0.881 129 V CB 0.862 32.738 31.823 0.089 0.000 0.982 129 V HN 0.616 nan 8.190 nan 0.000 0.451 130 I N 2.501 123.175 120.570 0.173 0.000 2.846 130 I HA 0.948 5.118 4.170 -0.000 0.000 0.307 130 I C -0.154 176.124 176.117 0.268 0.000 1.053 130 I CA -0.510 60.908 61.300 0.196 0.000 1.050 130 I CB 2.740 40.849 38.000 0.182 0.000 1.239 130 I HN 0.603 nan 8.210 nan 0.000 0.439 131 T N 1.246 115.949 114.554 0.247 0.000 2.876 131 T HA 0.792 5.142 4.350 -0.000 0.000 0.289 131 T C -0.921 173.951 174.700 0.288 0.000 1.014 131 T CA -0.618 61.585 62.100 0.172 0.000 0.986 131 T CB 1.526 70.430 68.868 0.061 0.000 1.021 131 T HN 0.898 nan 8.240 nan 0.000 0.458 132 Y N -2.576 117.809 120.300 0.142 0.000 2.689 132 Y HA 0.835 5.385 4.550 -0.000 0.000 0.333 132 Y C -0.169 175.826 175.900 0.157 0.000 1.208 132 Y CA -1.223 56.950 58.100 0.123 0.000 1.055 132 Y CB 0.054 38.580 38.460 0.110 0.000 1.304 132 Y HN 0.870 nan 8.280 nan 0.000 0.455 133 E N 0.000 120.348 120.200 0.246 0.000 2.725 133 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 133 E CA 0.000 56.502 56.400 0.171 0.000 0.976 133 E CB 0.000 29.776 29.700 0.127 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440