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 3hej_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPEXXXXXXF DATA SEQUENCE NEKYGPEASA FRKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKGNNT HEQLLRKAEA QAKKEKLNIW S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.044 52.037 0.012 0.000 0.836 1 A CB 0.000 19.005 19.000 0.009 0.000 0.831 2 T N -3.330 111.231 114.554 0.011 0.000 3.105 2 T HA 0.329 4.681 4.350 0.004 0.000 0.257 2 T C 0.939 175.644 174.700 0.008 0.000 0.949 2 T CA 1.008 63.113 62.100 0.009 0.000 0.959 2 T CB -0.411 68.460 68.868 0.005 0.000 1.205 2 T HN 0.878 nan 8.240 nan 0.000 0.496 3 S N 2.867 118.572 115.700 0.008 0.000 2.642 3 S HA 0.086 4.558 4.470 0.004 0.000 0.308 3 S C 1.447 176.052 174.600 0.008 0.000 1.255 3 S CA 0.697 58.901 58.200 0.007 0.000 1.057 3 S CB 0.319 63.524 63.200 0.009 0.000 0.785 3 S HN 0.708 nan 8.310 nan 0.000 0.500 4 T N 2.077 116.631 114.554 -0.000 0.000 3.107 4 T HA 0.232 4.585 4.350 0.004 0.000 0.249 4 T C 1.048 175.747 174.700 -0.002 0.000 1.096 4 T CA 0.053 62.148 62.100 -0.009 0.000 1.012 4 T CB -0.037 68.816 68.868 -0.025 0.000 0.977 4 T HN 0.669 nan 8.240 nan 0.000 0.527 5 K N 0.507 120.910 120.400 0.005 0.000 2.393 5 K HA 0.225 4.547 4.320 0.004 0.000 0.193 5 K C 1.177 177.787 176.600 0.018 0.000 1.026 5 K CA 0.259 56.551 56.287 0.008 0.000 1.064 5 K CB 0.406 32.909 32.500 0.005 0.000 0.833 5 K HN 0.382 nan 8.250 nan 0.000 0.521 6 K N 0.233 120.648 120.400 0.025 0.000 4.324 6 K HA 0.368 4.690 4.320 0.004 0.000 0.228 6 K C 0.266 176.896 176.600 0.051 0.000 1.063 6 K CA -0.566 55.739 56.287 0.030 0.000 1.901 6 K CB 0.271 32.785 32.500 0.024 0.000 2.896 6 K HN -0.154 nan 8.250 nan 0.000 0.708 7 L N 1.414 122.669 121.223 0.053 0.000 2.358 7 L HA 0.408 4.750 4.340 0.004 0.000 0.268 7 L C -0.388 176.560 176.870 0.130 0.000 1.032 7 L CA -0.836 54.046 54.840 0.069 0.000 0.805 7 L CB 1.207 43.281 42.059 0.024 0.000 1.253 7 L HN 0.651 nan 8.230 nan 0.000 0.452 8 H N -1.124 117.946 119.070 -0.001 0.000 2.679 8 H HA 0.475 5.033 4.556 0.004 0.000 0.360 8 H C -1.429 173.899 175.328 -0.001 0.000 1.105 8 H CA -1.041 55.006 56.048 -0.001 0.000 1.196 8 H CB 1.309 31.071 29.762 -0.001 0.000 1.636 8 H HN 0.331 nan 8.280 nan 0.000 0.531 9 K N 3.022 123.424 120.400 0.002 0.000 2.205 9 K HA 0.228 4.550 4.320 0.004 0.000 0.279 9 K C -0.597 175.989 176.600 -0.022 0.000 1.027 9 K CA -0.501 55.752 56.287 -0.057 0.000 0.932 9 K CB 1.195 33.691 32.500 -0.007 0.000 1.032 9 K HN 0.691 nan 8.250 nan 0.000 0.466 10 E N 2.686 122.840 120.200 -0.077 0.000 2.244 10 E HA 0.342 4.694 4.350 0.004 0.000 0.266 10 E C -2.213 174.381 176.600 -0.011 0.000 0.914 10 E CA -2.072 54.320 56.400 -0.014 0.000 0.794 10 E CB 0.879 30.557 29.700 -0.036 0.000 1.210 10 E HN 0.434 nan 8.360 nan 0.000 0.414 11 P HA 0.408 nan 4.420 nan 0.000 0.274 11 P C -1.315 175.982 177.300 -0.005 0.000 1.231 11 P CA -0.464 62.636 63.100 0.001 0.000 0.790 11 P CB 1.025 32.730 31.700 0.008 0.000 0.951 12 A N 0.943 123.758 122.820 -0.008 0.000 2.606 12 A HA 0.749 5.071 4.320 0.004 0.000 0.293 12 A C -0.433 177.145 177.584 -0.010 0.000 1.082 12 A CA -0.434 51.596 52.037 -0.011 0.000 0.685 12 A CB 1.528 20.518 19.000 -0.016 0.000 1.284 12 A HN 0.691 nan 8.150 nan 0.000 0.408 13 T N -0.913 113.634 114.554 -0.011 0.000 2.887 13 T HA 0.723 5.076 4.350 0.004 0.000 0.292 13 T C -0.162 174.527 174.700 -0.018 0.000 1.087 13 T CA -0.814 61.279 62.100 -0.012 0.000 1.009 13 T CB 0.640 69.502 68.868 -0.010 0.000 1.203 13 T HN 0.618 nan 8.240 nan 0.000 0.518 14 L N 0.883 122.093 121.223 -0.022 0.000 2.467 14 L HA 0.344 4.686 4.340 0.004 0.000 0.270 14 L C 0.337 177.184 176.870 -0.038 0.000 1.205 14 L CA -0.715 54.106 54.840 -0.032 0.000 0.828 14 L CB 0.062 42.098 42.059 -0.037 0.000 1.101 14 L HN 0.554 nan 8.230 nan 0.000 0.479 15 I N 2.382 122.924 120.570 -0.046 0.000 2.496 15 I HA 0.031 4.203 4.170 0.004 0.000 0.285 15 I C 0.620 176.689 176.117 -0.080 0.000 1.080 15 I CA -0.187 61.081 61.300 -0.053 0.000 1.404 15 I CB 0.756 38.727 38.000 -0.049 0.000 1.403 15 I HN 0.593 nan 8.210 nan 0.000 0.539 16 K N 6.555 126.907 120.400 -0.079 0.000 2.436 16 K HA 0.405 4.727 4.320 0.004 0.000 0.275 16 K C -0.102 176.386 176.600 -0.187 0.000 0.999 16 K CA -0.579 55.640 56.287 -0.113 0.000 0.980 16 K CB 0.735 33.194 32.500 -0.069 0.000 0.919 16 K HN 0.605 nan 8.250 nan 0.000 0.484 17 A N 4.324 126.932 122.820 -0.352 0.000 2.483 17 A HA 0.188 4.510 4.320 0.004 0.000 0.238 17 A C 0.318 177.702 177.584 -0.333 0.000 1.070 17 A CA -0.642 51.093 52.037 -0.505 0.000 0.770 17 A CB -0.052 18.242 19.000 -1.176 0.000 1.008 17 A HN 0.679 nan 8.150 nan 0.000 0.497 18 I N 2.165 122.609 120.570 -0.210 0.000 2.634 18 I HA 0.046 4.218 4.170 0.004 0.000 0.284 18 I C 0.498 176.612 176.117 -0.004 0.000 1.124 18 I CA -0.127 61.122 61.300 -0.084 0.000 1.417 18 I CB -0.045 37.927 38.000 -0.046 0.000 1.396 18 I HN 0.603 nan 8.210 nan 0.000 0.571 19 D N 4.163 124.592 120.400 0.048 0.000 2.360 19 D HA 0.098 4.740 4.640 0.004 0.000 0.242 19 D C 1.303 177.668 176.300 0.107 0.000 1.184 19 D CA -0.027 54.045 54.000 0.119 0.000 0.930 19 D CB 0.772 41.622 40.800 0.084 0.000 1.161 19 D HN 0.724 nan 8.370 nan 0.000 0.447 20 G N 0.331 109.206 108.800 0.126 0.000 2.443 20 G HA2 -0.222 3.740 3.960 0.004 0.000 0.219 20 G HA3 -0.222 3.740 3.960 0.004 0.000 0.219 20 G C 0.764 175.715 174.900 0.085 0.000 1.131 20 G CA 0.628 45.798 45.100 0.117 0.000 0.775 20 G HN 0.529 nan 8.290 nan 0.000 0.547 21 D N -0.629 119.810 120.400 0.066 0.000 2.340 21 D HA 0.109 4.751 4.640 0.004 0.000 0.217 21 D C 0.474 176.798 176.300 0.040 0.000 1.081 21 D CA -0.034 53.996 54.000 0.051 0.000 0.842 21 D CB -0.188 40.641 40.800 0.049 0.000 0.934 21 D HN -0.015 nan 8.370 nan 0.000 0.511 22 T N 0.216 114.795 114.554 0.042 0.000 2.794 22 T HA 0.540 4.892 4.350 0.004 0.000 0.280 22 T C -0.533 174.201 174.700 0.058 0.000 0.987 22 T CA -0.569 61.555 62.100 0.041 0.000 0.993 22 T CB 2.092 70.969 68.868 0.015 0.000 0.939 22 T HN -0.118 nan 8.240 nan 0.000 0.449 23 V N 4.195 124.163 119.914 0.091 0.000 2.525 23 V HA 0.457 4.579 4.120 0.004 0.000 0.299 23 V C -0.315 175.881 176.094 0.170 0.000 1.034 23 V CA -1.090 61.270 62.300 0.099 0.000 0.863 23 V CB 1.795 33.655 31.823 0.061 0.000 0.999 23 V HN 0.733 nan 8.190 nan 0.000 0.423 24 K N 5.253 125.727 120.400 0.123 0.000 2.213 24 K HA 0.837 5.159 4.320 0.004 0.000 0.270 24 K C -1.231 175.465 176.600 0.159 0.000 1.002 24 K CA -0.459 55.913 56.287 0.142 0.000 0.868 24 K CB 1.846 34.389 32.500 0.072 0.000 1.093 24 K HN 0.502 nan 8.250 nan 0.000 0.454 25 L N 2.179 123.547 121.223 0.243 0.000 2.415 25 L HA 0.505 4.847 4.340 0.004 0.000 0.256 25 L C -0.752 176.267 176.870 0.248 0.000 1.010 25 L CA -1.110 53.865 54.840 0.225 0.000 0.826 25 L CB 2.242 44.436 42.059 0.224 0.000 1.405 25 L HN 0.555 nan 8.230 nan 0.000 0.410 26 M N 2.201 121.917 119.600 0.193 0.000 2.120 26 M HA 0.340 4.822 4.480 0.004 0.000 0.354 26 M C -1.779 174.685 176.300 0.274 0.000 1.287 26 M CA -0.120 55.295 55.300 0.191 0.000 1.103 26 M CB 0.477 33.145 32.600 0.114 0.000 1.623 26 M HN 0.486 nan 8.290 nan 0.000 0.471 27 Y N 5.049 125.443 120.300 0.157 0.000 2.361 27 Y HA 0.315 4.867 4.550 0.003 0.000 0.328 27 Y C -0.474 175.512 175.900 0.144 0.000 1.044 27 Y CA -0.836 57.377 58.100 0.190 0.000 1.085 27 Y CB 1.081 39.754 38.460 0.354 0.000 1.194 27 Y HN 0.825 nan 8.280 nan 0.000 0.438 28 K N 4.839 125.000 120.400 -0.399 0.000 3.071 28 K HA -0.240 4.082 4.320 0.004 0.000 0.262 28 K C 0.826 177.352 176.600 -0.124 0.000 0.977 28 K CA 1.163 57.244 56.287 -0.344 0.000 0.721 28 K CB -1.683 30.483 32.500 -0.557 0.000 1.293 28 K HN 1.474 nan 8.250 nan 0.000 0.475 29 G N -0.736 108.038 108.800 -0.043 0.000 2.157 29 G HA2 -0.272 3.690 3.960 0.004 0.000 0.239 29 G HA3 -0.272 3.690 3.960 0.004 0.000 0.239 29 G C -0.256 174.660 174.900 0.026 0.000 0.982 29 G CA 0.360 45.458 45.100 -0.005 0.000 0.650 29 G HN 0.308 nan 8.290 nan 0.000 0.527 30 Q N -0.151 119.685 119.800 0.059 0.000 2.379 30 Q HA 0.419 4.761 4.340 0.004 0.000 0.278 30 Q C -2.903 173.165 176.000 0.113 0.000 1.068 30 Q CA -1.758 54.089 55.803 0.073 0.000 0.816 30 Q CB 3.218 31.998 28.738 0.069 0.000 1.387 30 Q HN 0.232 nan 8.270 nan 0.000 0.413 31 P HA 0.169 nan 4.420 nan 0.000 0.271 31 P C -0.828 176.518 177.300 0.077 0.000 1.216 31 P CA 0.038 63.192 63.100 0.091 0.000 0.776 31 P CB 0.763 32.495 31.700 0.055 0.000 0.881 32 M N 1.779 121.425 119.600 0.078 0.000 2.371 32 M HA 0.300 4.782 4.480 0.004 0.000 0.287 32 M C -1.190 175.025 176.300 -0.142 0.000 1.149 32 M CA -0.288 54.964 55.300 -0.080 0.000 0.929 32 M CB 2.317 34.805 32.600 -0.186 0.000 1.683 32 M HN 0.095 nan 8.290 nan 0.000 0.470 33 T N 4.309 118.737 114.554 -0.210 0.000 2.771 33 T HA 0.551 4.903 4.350 0.004 0.000 0.291 33 T C -1.062 173.447 174.700 -0.319 0.000 0.954 33 T CA 0.058 62.075 62.100 -0.138 0.000 1.045 33 T CB 0.144 68.971 68.868 -0.069 0.000 0.917 33 T HN 0.366 nan 8.240 nan 0.000 0.484 34 F N 2.009 121.943 119.950 -0.028 0.000 2.458 34 F HA 0.666 5.196 4.527 0.005 0.000 0.330 34 F C 0.510 176.281 175.800 -0.049 0.000 1.082 34 F CA -1.212 56.755 58.000 -0.055 0.000 0.995 34 F CB 1.495 40.429 39.000 -0.109 0.000 1.170 34 F HN 0.260 nan 8.300 nan 0.000 0.478 35 R N 2.873 123.446 120.500 0.122 0.000 2.387 35 R HA 0.512 4.854 4.340 0.004 0.000 0.314 35 R C -1.560 174.755 176.300 0.026 0.000 0.958 35 R CA -0.482 55.647 56.100 0.050 0.000 0.846 35 R CB 0.607 30.912 30.300 0.008 0.000 1.147 35 R HN 0.721 nan 8.270 nan 0.000 0.447 36 L N 5.734 126.961 121.223 0.008 0.000 2.513 36 L HA 0.135 4.478 4.340 0.004 0.000 0.272 36 L C 0.329 177.169 176.870 -0.049 0.000 1.187 36 L CA -0.071 54.750 54.840 -0.032 0.000 0.895 36 L CB 0.191 42.247 42.059 -0.005 0.000 1.147 36 L HN 0.531 nan 8.230 nan 0.000 0.483 37 L N 5.477 126.606 121.223 -0.156 0.000 2.485 37 L HA -0.012 4.330 4.340 0.004 0.000 0.275 37 L C 1.042 177.912 176.870 0.000 0.000 1.207 37 L CA 0.031 54.772 54.840 -0.165 0.000 0.855 37 L CB 0.330 42.059 42.059 -0.550 0.000 1.114 37 L HN 0.671 nan 8.230 nan 0.000 0.485 38 L N 1.405 122.665 121.223 0.062 0.000 4.696 38 L HA -0.199 4.144 4.340 0.004 0.000 0.425 38 L C -0.215 176.713 176.870 0.096 0.000 1.115 38 L CA 0.293 55.191 54.840 0.096 0.000 0.996 38 L CB -2.184 39.969 42.059 0.157 0.000 2.077 38 L HN 0.558 nan 8.230 nan 0.000 0.792 39 V N -4.504 115.480 119.914 0.118 0.000 3.102 39 V HA 0.961 5.083 4.120 0.004 0.000 0.312 39 V C -0.971 175.211 176.094 0.146 0.000 1.135 39 V CA -0.468 61.890 62.300 0.096 0.000 1.022 39 V CB 2.790 34.651 31.823 0.065 0.000 1.056 39 V HN 0.137 nan 8.190 nan 0.000 0.436 40 D N 1.555 122.009 120.400 0.090 0.000 2.478 40 D HA 0.507 5.149 4.640 0.004 0.000 0.240 40 D C -0.146 176.171 176.300 0.028 0.000 1.364 40 D CA 0.276 54.340 54.000 0.107 0.000 0.987 40 D CB 1.759 42.613 40.800 0.090 0.000 1.328 40 D HN 1.178 nan 8.370 nan 0.000 0.584 41 T N 1.247 115.820 114.554 0.031 0.000 2.882 41 T HA 0.684 5.036 4.350 0.004 0.000 0.287 41 T C -2.206 172.496 174.700 0.002 0.000 1.014 41 T CA -1.516 60.584 62.100 -0.001 0.000 1.049 41 T CB 1.125 70.006 68.868 0.022 0.000 1.001 41 T HN 0.088 nan 8.240 nan 0.000 0.525 42 P HA 0.136 nan 4.420 nan 0.000 0.269 42 P C 0.308 177.622 177.300 0.023 0.000 1.215 42 P CA -0.413 62.685 63.100 -0.003 0.000 0.780 42 P CB 0.420 32.118 31.700 -0.003 0.000 0.898 51 N N 1.693 120.447 118.700 0.090 0.000 2.398 51 N HA 0.098 4.840 4.740 0.004 0.000 0.188 51 N C -0.115 175.360 175.510 -0.058 0.000 1.122 51 N CA 0.441 53.499 53.050 0.013 0.000 0.866 51 N CB 0.163 38.696 38.487 0.076 0.000 0.970 51 N HN 0.529 nan 8.380 nan 0.000 0.462 52 E N 0.588 120.746 120.200 -0.070 0.000 2.254 52 E HA 0.183 4.535 4.350 0.004 0.000 0.261 52 E C -0.059 176.461 176.600 -0.133 0.000 1.051 52 E CA -0.743 55.611 56.400 -0.077 0.000 0.902 52 E CB 1.663 31.339 29.700 -0.039 0.000 1.168 52 E HN -0.101 nan 8.360 nan 0.000 0.423 53 K N 0.869 121.183 120.400 -0.143 0.000 2.489 53 K HA -0.113 4.210 4.320 0.004 0.000 0.278 53 K C -0.712 175.773 176.600 -0.191 0.000 1.000 53 K CA 0.550 56.673 56.287 -0.273 0.000 1.012 53 K CB 0.060 32.374 32.500 -0.309 0.000 0.903 53 K HN 0.537 nan 8.250 nan 0.000 0.485 54 Y N -0.010 120.202 120.300 -0.148 0.000 4.897 54 Y HA -0.309 4.242 4.550 0.003 0.000 0.263 54 Y C 1.413 177.218 175.900 -0.160 0.000 0.945 54 Y CA 1.020 59.030 58.100 -0.149 0.000 1.858 54 Y CB -2.139 36.229 38.460 -0.153 0.000 1.296 54 Y HN 0.919 nan 8.280 nan 0.000 0.490 55 G N 0.324 109.067 108.800 -0.095 0.000 2.545 55 G HA2 -0.231 3.732 3.960 0.004 0.000 0.217 55 G HA3 -0.231 3.732 3.960 0.004 0.000 0.217 55 G C -0.479 174.264 174.900 -0.261 0.000 1.218 55 G CA 1.816 46.824 45.100 -0.153 0.000 0.787 55 G HN 0.406 nan 8.290 nan 0.000 0.571 56 P HA -0.004 nan 4.420 nan 0.000 0.217 56 P C 1.512 178.741 177.300 -0.120 0.000 1.150 56 P CA 1.377 64.128 63.100 -0.581 0.000 0.832 56 P CB 0.028 31.365 31.700 -0.605 0.000 0.787 57 E N -0.207 119.949 120.200 -0.073 0.000 2.058 57 E HA -0.156 4.196 4.350 0.004 0.000 0.194 57 E C 2.148 178.810 176.600 0.102 0.000 0.997 57 E CA 1.643 58.070 56.400 0.046 0.000 0.801 57 E CB -1.254 28.497 29.700 0.085 0.000 0.746 57 E HN 0.129 nan 8.360 nan 0.000 0.450 58 A N 0.390 123.251 122.820 0.068 0.000 1.877 58 A HA -0.228 4.094 4.320 0.004 0.000 0.216 58 A C 2.326 180.009 177.584 0.165 0.000 1.186 58 A CA 2.039 54.129 52.037 0.088 0.000 0.620 58 A CB -0.947 18.076 19.000 0.038 0.000 0.822 58 A HN 0.284 nan 8.150 nan 0.000 0.443 59 S N -0.275 115.526 115.700 0.168 0.000 2.368 59 S HA -0.027 4.445 4.470 0.004 0.000 0.225 59 S C 2.144 176.856 174.600 0.187 0.000 1.030 59 S CA 1.617 59.946 58.200 0.214 0.000 0.999 59 S CB -0.484 62.940 63.200 0.373 0.000 0.844 59 S HN 0.843 nan 8.310 nan 0.000 0.459 60 A N 0.407 123.334 122.820 0.179 0.000 1.930 60 A HA 0.074 4.396 4.320 0.004 0.000 0.217 60 A C 1.978 179.641 177.584 0.130 0.000 1.175 60 A CA 1.370 53.490 52.037 0.139 0.000 0.627 60 A CB -1.046 18.024 19.000 0.117 0.000 0.815 60 A HN 0.683 nan 8.150 nan 0.000 0.443 61 F N 0.631 120.602 119.950 0.036 0.000 2.102 61 F HA -0.159 4.369 4.527 0.001 0.000 0.298 61 F C 2.433 178.244 175.800 0.019 0.000 1.105 61 F CA 2.087 60.101 58.000 0.023 0.000 1.239 61 F CB -0.160 38.851 39.000 0.018 0.000 0.991 61 F HN 0.164 nan 8.300 nan 0.000 0.474 62 R N 1.265 121.904 120.500 0.232 0.000 2.081 62 R HA -0.213 4.129 4.340 0.004 0.000 0.235 62 R C 2.323 178.620 176.300 -0.004 0.000 1.131 62 R CA 2.024 58.188 56.100 0.108 0.000 0.960 62 R CB -0.669 29.716 30.300 0.142 0.000 0.856 62 R HN 0.374 nan 8.270 nan 0.000 0.436 63 K N 0.814 121.227 120.400 0.022 0.000 2.097 63 K HA -0.178 4.144 4.320 0.004 0.000 0.206 63 K C 2.206 178.780 176.600 -0.043 0.000 1.049 63 K CA 1.789 58.078 56.287 0.003 0.000 0.933 63 K CB -0.081 32.438 32.500 0.033 0.000 0.717 63 K HN 0.072 nan 8.250 nan 0.000 0.442 64 K N 0.318 120.668 120.400 -0.083 0.000 2.062 64 K HA -0.124 4.198 4.320 0.004 0.000 0.205 64 K C 2.220 178.723 176.600 -0.162 0.000 1.051 64 K CA 1.430 57.646 56.287 -0.118 0.000 0.941 64 K CB -0.104 32.306 32.500 -0.150 0.000 0.719 64 K HN 0.174 nan 8.250 nan 0.000 0.440 65 M N 0.378 119.826 119.600 -0.254 0.000 2.086 65 M HA -0.159 4.323 4.480 0.004 0.000 0.261 65 M C 1.770 177.997 176.300 -0.121 0.000 1.067 65 M CA 1.481 56.638 55.300 -0.238 0.000 1.116 65 M CB 0.157 32.560 32.600 -0.328 0.000 1.348 65 M HN 0.029 nan 8.290 nan 0.000 0.407 66 V N 0.000 119.861 119.914 -0.088 0.000 2.407 66 V HA -0.186 3.936 4.120 0.004 0.000 0.245 66 V C 1.780 177.853 176.094 -0.035 0.000 1.041 66 V CA 1.826 64.096 62.300 -0.050 0.000 1.040 66 V CB -0.599 31.203 31.823 -0.034 0.000 0.671 66 V HN 0.493 nan 8.190 nan 0.000 0.455 67 E N 0.114 120.293 120.200 -0.036 0.000 2.435 67 E HA -0.048 4.304 4.350 0.004 0.000 0.195 67 E C 1.403 177.989 176.600 -0.024 0.000 1.029 67 E CA 0.320 56.707 56.400 -0.021 0.000 0.865 67 E CB 0.028 29.719 29.700 -0.014 0.000 0.833 67 E HN 0.522 nan 8.360 nan 0.000 0.510 68 N N 0.406 119.083 118.700 -0.038 0.000 2.299 68 N HA 0.085 4.827 4.740 0.004 0.000 0.187 68 N C -0.113 175.379 175.510 -0.030 0.000 1.099 68 N CA 0.115 53.144 53.050 -0.035 0.000 0.867 68 N CB 0.464 38.922 38.487 -0.047 0.000 0.974 68 N HN 0.010 nan 8.380 nan 0.000 0.477 69 A N 1.099 123.902 122.820 -0.030 0.000 2.498 69 A HA 0.111 4.434 4.320 0.004 0.000 0.239 69 A C 1.246 178.824 177.584 -0.010 0.000 1.068 69 A CA -0.057 51.968 52.037 -0.020 0.000 0.766 69 A CB 0.609 19.600 19.000 -0.015 0.000 1.003 69 A HN -0.061 nan 8.150 nan 0.000 0.497 70 K N 0.993 121.389 120.400 -0.007 0.000 2.103 70 K HA -0.007 4.315 4.320 0.004 0.000 0.204 70 K C 0.018 176.619 176.600 0.002 0.000 1.052 70 K CA 1.429 57.715 56.287 -0.002 0.000 0.945 70 K CB -0.076 32.422 32.500 -0.003 0.000 0.722 70 K HN 0.690 nan 8.250 nan 0.000 0.443 71 K N 0.630 121.033 120.400 0.005 0.000 2.578 71 K HA 0.406 4.729 4.320 0.004 0.000 0.250 71 K C -0.782 175.829 176.600 0.018 0.000 0.955 71 K CA -0.274 56.019 56.287 0.010 0.000 0.825 71 K CB 2.070 34.575 32.500 0.007 0.000 1.151 71 K HN -0.124 nan 8.250 nan 0.000 0.432 72 I N 2.421 123.002 120.570 0.020 0.000 2.359 72 I HA 0.260 4.432 4.170 0.004 0.000 0.294 72 I C -0.102 176.034 176.117 0.032 0.000 0.987 72 I CA -0.463 60.849 61.300 0.020 0.000 1.225 72 I CB 1.467 39.468 38.000 0.001 0.000 1.366 72 I HN 0.468 nan 8.210 nan 0.000 0.466 73 E N 4.715 124.950 120.200 0.058 0.000 2.312 73 E HA 0.606 4.958 4.350 0.004 0.000 0.267 73 E C -1.259 175.367 176.600 0.043 0.000 0.894 73 E CA -0.890 55.551 56.400 0.069 0.000 0.773 73 E CB 3.117 32.859 29.700 0.071 0.000 1.241 73 E HN 0.420 nan 8.360 nan 0.000 0.432 74 V N -1.006 118.889 119.914 -0.032 0.000 2.715 74 V HA 0.662 4.784 4.120 0.004 0.000 0.310 74 V C -0.612 175.430 176.094 -0.087 0.000 1.054 74 V CA -0.609 61.552 62.300 -0.232 0.000 0.928 74 V CB 1.786 33.214 31.823 -0.660 0.000 1.007 74 V HN 0.813 nan 8.190 nan 0.000 0.437 75 E N 2.930 123.065 120.200 -0.108 0.000 2.343 75 E HA 0.461 4.813 4.350 0.004 0.000 0.260 75 E C -1.659 174.944 176.600 0.005 0.000 0.908 75 E CA -0.593 55.872 56.400 0.108 0.000 0.814 75 E CB 1.265 31.223 29.700 0.429 0.000 1.302 75 E HN 0.676 nan 8.360 nan 0.000 0.408 76 F N 1.902 121.956 119.950 0.173 0.000 2.410 76 F HA 0.191 4.721 4.527 0.005 0.000 0.334 76 F C 1.374 177.269 175.800 0.159 0.000 1.134 76 F CA 0.050 58.120 58.000 0.117 0.000 1.227 76 F CB 0.511 39.568 39.000 0.095 0.000 1.194 76 F HN 0.448 nan 8.300 nan 0.000 0.571 77 D N 0.495 121.072 120.400 0.295 0.000 2.507 77 D HA 0.194 4.837 4.640 0.004 0.000 0.280 77 D C 0.729 177.144 176.300 0.191 0.000 1.219 77 D CA -0.201 53.946 54.000 0.246 0.000 1.085 77 D CB 0.939 41.857 40.800 0.197 0.000 1.134 77 D HN 0.429 nan 8.370 nan 0.000 0.583 78 K N -0.710 119.771 120.400 0.136 0.000 2.356 78 K HA 0.183 4.506 4.320 0.004 0.000 0.195 78 K C 1.096 177.742 176.600 0.076 0.000 1.037 78 K CA 0.013 56.359 56.287 0.097 0.000 1.014 78 K CB 0.521 33.066 32.500 0.076 0.000 0.815 78 K HN 0.307 nan 8.250 nan 0.000 0.507 79 G N 0.541 109.392 108.800 0.084 0.000 3.022 79 G HA2 0.003 3.965 3.960 0.004 0.000 0.157 79 G HA3 0.003 3.965 3.960 0.004 0.000 0.157 79 G C -0.736 174.196 174.900 0.054 0.000 1.468 79 G CA -0.322 44.816 45.100 0.064 0.000 1.058 79 G HN 0.055 nan 8.290 nan 0.000 0.581 80 Q N -0.364 119.465 119.800 0.048 0.000 2.300 80 Q HA 0.191 4.533 4.340 0.004 0.000 0.280 80 Q C 1.485 177.514 176.000 0.048 0.000 1.033 80 Q CA 0.260 56.080 55.803 0.027 0.000 0.903 80 Q CB 0.884 29.629 28.738 0.013 0.000 1.195 80 Q HN 0.515 nan 8.270 nan 0.000 0.386 81 R N 1.759 122.260 120.500 0.002 0.000 2.173 81 R HA 0.058 4.400 4.340 0.004 0.000 0.208 81 R C -0.269 176.058 176.300 0.044 0.000 1.035 81 R CA 1.261 57.352 56.100 -0.015 0.000 1.004 81 R CB 0.459 30.613 30.300 -0.243 0.000 0.917 81 R HN 0.754 nan 8.270 nan 0.000 0.462 82 T N -0.655 113.900 114.554 0.002 0.000 2.906 82 T HA 0.310 4.662 4.350 0.004 0.000 0.295 82 T C -0.761 173.937 174.700 -0.003 0.000 1.061 82 T CA -1.127 60.976 62.100 0.005 0.000 1.000 82 T CB 2.090 70.938 68.868 -0.034 0.000 1.103 82 T HN 0.168 nan 8.240 nan 0.000 0.486 83 D N 0.698 121.102 120.400 0.006 0.000 2.478 83 D HA 0.210 4.852 4.640 0.004 0.000 0.269 83 D C 1.267 177.528 176.300 -0.066 0.000 1.232 83 D CA -0.953 53.041 54.000 -0.010 0.000 1.059 83 D CB 0.680 41.502 40.800 0.036 0.000 1.104 83 D HN 0.765 nan 8.370 nan 0.000 0.566 84 K N -1.290 119.011 120.400 -0.166 0.000 2.442 84 K HA -0.123 4.199 4.320 0.004 0.000 0.198 84 K C 0.589 176.949 176.600 -0.400 0.000 1.042 84 K CA 0.942 57.043 56.287 -0.310 0.000 0.958 84 K CB -0.441 31.794 32.500 -0.441 0.000 0.766 84 K HN 0.375 nan 8.250 nan 0.000 0.474 85 Y N 0.480 120.754 120.300 -0.043 0.000 2.468 85 Y HA 0.285 4.837 4.550 0.004 0.000 0.268 85 Y C 1.399 177.271 175.900 -0.047 0.000 1.177 85 Y CA 0.001 58.077 58.100 -0.041 0.000 1.265 85 Y CB 0.786 39.220 38.460 -0.043 0.000 1.103 85 Y HN 0.330 nan 8.280 nan 0.000 0.522 86 G N 0.810 109.631 108.800 0.034 0.000 2.143 86 G HA2 -0.301 3.661 3.960 0.004 0.000 0.249 86 G HA3 -0.301 3.661 3.960 0.004 0.000 0.249 86 G C 0.269 175.156 174.900 -0.023 0.000 0.981 86 G CA -0.320 44.778 45.100 -0.004 0.000 0.665 86 G HN 0.340 nan 8.290 nan 0.000 0.528 87 R N 0.367 120.870 120.500 0.005 0.000 2.390 87 R HA 0.503 4.845 4.340 0.004 0.000 0.291 87 R C 0.992 177.260 176.300 -0.052 0.000 1.070 87 R CA 0.039 56.112 56.100 -0.044 0.000 1.014 87 R CB 0.906 31.206 30.300 0.001 0.000 1.007 87 R HN 0.272 nan 8.270 nan 0.000 0.466 88 G N 3.034 111.736 108.800 -0.163 0.000 2.378 88 G HA2 0.240 4.202 3.960 0.004 0.000 0.255 88 G HA3 0.240 4.202 3.960 0.004 0.000 0.255 88 G C -0.180 174.823 174.900 0.172 0.000 1.270 88 G CA -0.591 44.513 45.100 0.007 0.000 0.876 88 G HN 0.381 nan 8.290 nan 0.000 0.521 89 L N 2.256 123.617 121.223 0.230 0.000 2.255 89 L HA 0.605 4.947 4.340 0.004 0.000 0.289 89 L C 0.536 177.420 176.870 0.023 0.000 1.046 89 L CA -0.309 54.594 54.840 0.106 0.000 0.816 89 L CB 0.982 43.089 42.059 0.080 0.000 1.197 89 L HN 0.646 nan 8.230 nan 0.000 0.427 90 A N 3.015 125.741 122.820 -0.157 0.000 2.594 90 A HA 0.755 5.077 4.320 0.004 0.000 0.291 90 A C -1.723 175.586 177.584 -0.458 0.000 1.105 90 A CA -0.525 51.276 52.037 -0.393 0.000 0.694 90 A CB 1.094 19.756 19.000 -0.562 0.000 1.291 90 A HN 0.436 nan 8.150 nan 0.000 0.410 91 Y N 0.406 120.627 120.300 -0.132 0.000 2.313 91 Y HA 0.597 5.149 4.550 0.004 0.000 0.332 91 Y C 0.274 175.968 175.900 -0.343 0.000 1.071 91 Y CA -0.319 57.664 58.100 -0.195 0.000 1.169 91 Y CB 0.930 39.358 38.460 -0.054 0.000 1.192 91 Y HN 0.400 nan 8.280 nan 0.000 0.487 92 I N 4.098 124.483 120.570 -0.309 0.000 2.441 92 I HA 0.337 4.509 4.170 0.004 0.000 0.295 92 I C -1.150 174.716 176.117 -0.418 0.000 0.994 92 I CA -1.026 60.088 61.300 -0.310 0.000 1.144 92 I CB 1.387 39.224 38.000 -0.271 0.000 1.314 92 I HN 0.491 nan 8.210 nan 0.000 0.445 93 Y N 3.761 124.017 120.300 -0.073 0.000 2.393 93 Y HA 0.667 5.218 4.550 0.002 0.000 0.341 93 Y C 0.169 176.037 175.900 -0.052 0.000 0.988 93 Y CA -0.912 57.158 58.100 -0.051 0.000 1.078 93 Y CB 2.095 40.528 38.460 -0.046 0.000 1.203 93 Y HN 0.558 nan 8.280 nan 0.000 0.453 94 A N 2.265 125.140 122.820 0.091 0.000 2.323 94 A HA 0.533 4.856 4.320 0.004 0.000 0.305 94 A C -0.545 177.064 177.584 0.042 0.000 1.275 94 A CA -0.722 51.336 52.037 0.035 0.000 0.804 94 A CB 0.043 19.032 19.000 -0.018 0.000 1.152 94 A HN 0.900 nan 8.150 nan 0.000 0.487 95 D N 1.988 122.408 120.400 0.034 0.000 2.708 95 D HA -0.218 4.424 4.640 0.004 0.000 0.236 95 D C 1.208 177.526 176.300 0.030 0.000 1.146 95 D CA 2.650 56.662 54.000 0.020 0.000 0.662 95 D CB -1.234 39.569 40.800 0.005 0.000 1.059 95 D HN 1.907 nan 8.370 nan 0.000 0.428 96 G N -1.385 107.449 108.800 0.057 0.000 2.199 96 G HA2 -0.336 3.626 3.960 0.004 0.000 0.254 96 G HA3 -0.336 3.626 3.960 0.004 0.000 0.254 96 G C 0.212 175.197 174.900 0.142 0.000 0.982 96 G CA 0.481 45.609 45.100 0.047 0.000 0.632 96 G HN 0.322 nan 8.290 nan 0.000 0.529 97 K N 0.578 121.063 120.400 0.141 0.000 2.183 97 K HA 0.533 4.855 4.320 0.004 0.000 0.274 97 K C 0.331 176.996 176.600 0.108 0.000 1.009 97 K CA -0.812 55.546 56.287 0.118 0.000 0.888 97 K CB 1.462 33.993 32.500 0.053 0.000 1.078 97 K HN 0.348 nan 8.250 nan 0.000 0.459 98 M N 4.070 123.678 119.600 0.014 0.000 2.162 98 M HA -0.005 4.477 4.480 0.004 0.000 0.356 98 M C 0.761 176.964 176.300 -0.161 0.000 1.303 98 M CA -0.102 55.004 55.300 -0.324 0.000 1.116 98 M CB 0.845 33.181 32.600 -0.439 0.000 1.632 98 M HN 0.350 nan 8.290 nan 0.000 0.469 99 V N 5.350 125.160 119.914 -0.173 0.000 2.358 99 V HA -0.275 3.848 4.120 0.004 0.000 0.246 99 V C 1.854 177.957 176.094 0.015 0.000 1.047 99 V CA 2.123 64.407 62.300 -0.026 0.000 1.035 99 V CB -1.034 30.765 31.823 -0.041 0.000 0.658 99 V HN 0.877 nan 8.190 nan 0.000 0.452 100 N N 0.228 118.901 118.700 -0.044 0.000 2.036 100 N HA -0.294 4.448 4.740 0.004 0.000 0.195 100 N C 1.973 177.492 175.510 0.015 0.000 1.037 100 N CA 1.811 54.868 53.050 0.011 0.000 0.855 100 N CB -0.226 38.305 38.487 0.073 0.000 1.033 100 N HN 0.624 nan 8.380 nan 0.000 0.423 101 E N 1.090 121.279 120.200 -0.019 0.000 2.077 101 E HA -0.157 4.195 4.350 0.004 0.000 0.193 101 E C 2.059 178.665 176.600 0.010 0.000 0.989 101 E CA 1.027 57.420 56.400 -0.013 0.000 0.800 101 E CB -0.030 29.641 29.700 -0.048 0.000 0.746 101 E HN 0.354 nan 8.360 nan 0.000 0.452 102 A N 1.027 123.879 122.820 0.053 0.000 1.902 102 A HA -0.160 4.162 4.320 0.004 0.000 0.217 102 A C 2.210 179.779 177.584 -0.025 0.000 1.181 102 A CA 1.158 53.272 52.037 0.129 0.000 0.623 102 A CB -0.715 18.483 19.000 0.331 0.000 0.818 102 A HN 0.306 nan 8.150 nan 0.000 0.443 103 L N -0.604 120.608 121.223 -0.018 0.000 2.042 103 L HA -0.202 4.141 4.340 0.004 0.000 0.210 103 L C 2.554 179.298 176.870 -0.209 0.000 1.076 103 L CA 1.334 56.032 54.840 -0.236 0.000 0.749 103 L CB -0.494 41.526 42.059 -0.064 0.000 0.893 103 L HN 0.267 nan 8.230 nan 0.000 0.432 104 V N -0.528 119.338 119.914 -0.080 0.000 2.307 104 V HA -0.247 3.875 4.120 0.004 0.000 0.245 104 V C 2.611 178.695 176.094 -0.016 0.000 1.045 104 V CA 1.698 63.984 62.300 -0.022 0.000 1.024 104 V CB -0.551 31.286 31.823 0.022 0.000 0.651 104 V HN 0.400 nan 8.190 nan 0.000 0.449 105 R N 0.958 121.436 120.500 -0.038 0.000 2.127 105 R HA -0.158 4.184 4.340 0.004 0.000 0.238 105 R C 1.913 178.179 176.300 -0.058 0.000 1.134 105 R CA 1.475 57.557 56.100 -0.029 0.000 0.975 105 R CB -0.348 29.944 30.300 -0.013 0.000 0.865 105 R HN 0.502 nan 8.270 nan 0.000 0.447 106 Q N -0.611 119.089 119.800 -0.168 0.000 2.280 106 Q HA 0.250 4.592 4.340 0.004 0.000 0.202 106 Q C 0.708 176.593 176.000 -0.190 0.000 0.903 106 Q CA 0.669 56.344 55.803 -0.213 0.000 0.948 106 Q CB 0.231 28.707 28.738 -0.436 0.000 1.058 106 Q HN 0.507 nan 8.270 nan 0.000 0.493 107 G N 1.466 110.203 108.800 -0.105 0.000 2.249 107 G HA2 -0.272 3.691 3.960 0.004 0.000 0.273 107 G HA3 -0.272 3.691 3.960 0.004 0.000 0.273 107 G C 0.449 175.135 174.900 -0.356 0.000 1.036 107 G CA 0.511 45.534 45.100 -0.129 0.000 0.824 107 G HN 0.443 nan 8.290 nan 0.000 0.504 108 L N -0.845 120.191 121.223 -0.312 0.000 2.640 108 L HA 0.632 4.974 4.340 0.004 0.000 0.230 108 L C 1.182 177.926 176.870 -0.210 0.000 1.123 108 L CA 0.675 55.339 54.840 -0.294 0.000 0.900 108 L CB 0.245 42.123 42.059 -0.301 0.000 1.146 108 L HN 0.615 nan 8.230 nan 0.000 0.484 109 A N -0.147 122.563 122.820 -0.183 0.000 2.604 109 A HA 0.638 4.960 4.320 0.004 0.000 0.295 109 A C -1.163 176.381 177.584 -0.066 0.000 1.067 109 A CA -0.685 51.287 52.037 -0.108 0.000 0.683 109 A CB 1.455 20.427 19.000 -0.047 0.000 1.281 109 A HN -0.012 nan 8.150 nan 0.000 0.407 110 K N 0.574 120.948 120.400 -0.045 0.000 2.118 110 K HA 0.616 4.939 4.320 0.004 0.000 0.254 110 K C -0.589 176.036 176.600 0.043 0.000 0.961 110 K CA -0.807 55.510 56.287 0.050 0.000 0.876 110 K CB 2.076 34.587 32.500 0.018 0.000 1.077 110 K HN 0.423 nan 8.250 nan 0.000 0.440 111 V N 1.982 121.936 119.914 0.066 0.000 2.585 111 V HA 0.340 4.463 4.120 0.004 0.000 0.296 111 V C 0.082 176.152 176.094 -0.039 0.000 1.035 111 V CA 0.338 62.652 62.300 0.025 0.000 1.084 111 V CB 0.573 32.412 31.823 0.026 0.000 0.953 111 V HN 0.955 nan 8.190 nan 0.000 0.483 112 A N 3.765 126.536 122.820 -0.081 0.000 2.586 112 A HA 0.708 5.030 4.320 0.004 0.000 0.290 112 A C -0.945 176.487 177.584 -0.253 0.000 1.086 112 A CA -0.725 51.150 52.037 -0.270 0.000 0.665 112 A CB 0.565 19.312 19.000 -0.421 0.000 1.279 112 A HN 0.973 nan 8.150 nan 0.000 0.423 113 Y N -1.993 118.161 120.300 -0.243 0.000 3.168 113 Y HA -0.163 4.389 4.550 0.003 0.000 0.207 113 Y C 0.175 175.599 175.900 -0.794 0.000 1.280 113 Y CA 0.492 58.270 58.100 -0.536 0.000 1.235 113 Y CB -2.297 36.054 38.460 -0.182 0.000 1.370 113 Y HN 0.554 nan 8.280 nan 0.000 0.537 114 V N 1.326 120.876 119.914 -0.607 0.000 2.334 114 V HA 0.313 4.435 4.120 0.004 0.000 0.267 114 V C -0.087 175.777 176.094 -0.383 0.000 1.040 114 V CA -0.644 61.440 62.300 -0.360 0.000 0.866 114 V CB 0.017 31.752 31.823 -0.147 0.000 1.019 114 V HN 0.168 nan 8.190 nan 0.000 0.468 115 Y N 2.523 122.876 120.300 0.090 0.000 2.376 115 Y HA 0.420 4.973 4.550 0.004 0.000 0.340 115 Y C 0.398 176.334 175.900 0.061 0.000 0.965 115 Y CA -1.773 56.370 58.100 0.071 0.000 1.078 115 Y CB 1.445 39.950 38.460 0.075 0.000 1.193 115 Y HN 0.498 nan 8.280 nan 0.000 0.452 116 K N 1.536 122.060 120.400 0.207 0.000 2.453 116 K HA 0.300 4.622 4.320 0.004 0.000 0.280 116 K C 0.965 177.635 176.600 0.117 0.000 1.045 116 K CA 1.448 57.810 56.287 0.126 0.000 1.059 116 K CB -0.357 32.199 32.500 0.094 0.000 0.901 116 K HN 1.041 nan 8.250 nan 0.000 0.475 117 G N 3.598 112.458 108.800 0.099 0.000 2.238 117 G HA2 -0.200 3.762 3.960 0.004 0.000 0.217 117 G HA3 -0.200 3.762 3.960 0.004 0.000 0.217 117 G C 0.176 175.138 174.900 0.104 0.000 0.996 117 G CA -0.057 45.095 45.100 0.087 0.000 0.632 117 G HN 0.645 nan 8.290 nan 0.000 0.503 118 N N 1.319 120.099 118.700 0.133 0.000 2.553 118 N HA 0.256 4.998 4.740 0.004 0.000 0.298 118 N C 0.274 175.873 175.510 0.149 0.000 1.596 118 N CA 0.241 53.374 53.050 0.139 0.000 0.910 118 N CB 0.254 38.832 38.487 0.152 0.000 1.336 118 N HN 0.586 nan 8.380 nan 0.000 0.497 119 N N -1.620 117.162 118.700 0.137 0.000 2.466 119 N HA 0.077 4.819 4.740 0.004 0.000 0.272 119 N C 0.450 176.012 175.510 0.087 0.000 1.455 119 N CA -0.214 52.916 53.050 0.134 0.000 0.875 119 N CB -0.283 38.258 38.487 0.090 0.000 1.372 119 N HN -0.250 nan 8.380 nan 0.000 0.492 120 T N 0.092 114.673 114.554 0.045 0.000 2.721 120 T HA -0.151 4.201 4.350 0.004 0.000 0.268 120 T C 0.543 175.092 174.700 -0.251 0.000 1.038 120 T CA 1.439 63.442 62.100 -0.161 0.000 1.145 120 T CB -0.274 68.397 68.868 -0.328 0.000 0.858 120 T HN 0.458 nan 8.240 nan 0.000 0.459 121 H N 0.363 119.416 119.070 -0.029 0.000 2.507 121 H HA 0.314 4.873 4.556 0.005 0.000 0.294 121 H C 1.780 177.103 175.328 -0.008 0.000 1.064 121 H CA -0.188 55.789 56.048 -0.118 0.000 1.138 121 H CB -0.075 29.452 29.762 -0.392 0.000 1.515 121 H HN 0.557 nan 8.280 nan 0.000 0.547 122 E N 0.954 121.219 120.200 0.108 0.000 2.049 122 E HA -0.215 4.137 4.350 0.004 0.000 0.198 122 E C 1.375 178.009 176.600 0.057 0.000 1.007 122 E CA 1.240 57.690 56.400 0.082 0.000 0.809 122 E CB 0.453 30.186 29.700 0.054 0.000 0.749 122 E HN 0.255 nan 8.360 nan 0.000 0.450 123 Q N 0.189 120.017 119.800 0.046 0.000 2.119 123 Q HA -0.132 4.211 4.340 0.004 0.000 0.201 123 Q C 2.313 178.326 176.000 0.023 0.000 0.972 123 Q CA 0.647 56.466 55.803 0.027 0.000 0.847 123 Q CB -0.429 28.321 28.738 0.021 0.000 0.903 123 Q HN 0.309 nan 8.270 nan 0.000 0.433 124 L N 0.191 121.435 121.223 0.036 0.000 2.012 124 L HA -0.203 4.140 4.340 0.004 0.000 0.210 124 L C 1.969 178.844 176.870 0.008 0.000 1.073 124 L CA 1.445 56.293 54.840 0.013 0.000 0.748 124 L CB -0.562 41.495 42.059 -0.003 0.000 0.891 124 L HN 0.139 nan 8.230 nan 0.000 0.431 125 L N -0.824 120.416 121.223 0.029 0.000 2.109 125 L HA -0.083 4.260 4.340 0.004 0.000 0.207 125 L C 2.637 179.517 176.870 0.017 0.000 1.086 125 L CA 1.457 56.314 54.840 0.029 0.000 0.760 125 L CB -0.735 41.362 42.059 0.063 0.000 0.910 125 L HN 0.191 nan 8.230 nan 0.000 0.437 126 R N -0.536 119.971 120.500 0.012 0.000 2.115 126 R HA -0.185 4.157 4.340 0.004 0.000 0.230 126 R C 2.173 178.456 176.300 -0.029 0.000 1.111 126 R CA 1.061 57.156 56.100 -0.009 0.000 0.976 126 R CB -0.228 30.065 30.300 -0.011 0.000 0.870 126 R HN 0.150 nan 8.270 nan 0.000 0.445 127 K N 1.260 121.647 120.400 -0.021 0.000 2.057 127 K HA -0.062 4.260 4.320 0.004 0.000 0.206 127 K C 1.880 178.458 176.600 -0.036 0.000 1.050 127 K CA 1.578 57.846 56.287 -0.031 0.000 0.935 127 K CB -0.249 32.238 32.500 -0.021 0.000 0.715 127 K HN 0.111 nan 8.250 nan 0.000 0.439 128 A N 0.711 123.518 122.820 -0.023 0.000 1.902 128 A HA -0.186 4.137 4.320 0.004 0.000 0.217 128 A C 2.165 179.734 177.584 -0.025 0.000 1.181 128 A CA 1.852 53.877 52.037 -0.019 0.000 0.623 128 A CB -0.645 18.351 19.000 -0.006 0.000 0.818 128 A HN 0.599 nan 8.150 nan 0.000 0.443 129 E N -0.188 119.999 120.200 -0.022 0.000 2.106 129 E HA -0.094 4.258 4.350 0.004 0.000 0.192 129 E C 2.106 178.598 176.600 -0.180 0.000 0.984 129 E CA 0.905 57.286 56.400 -0.033 0.000 0.806 129 E CB -0.237 29.464 29.700 0.003 0.000 0.750 129 E HN 0.543 nan 8.360 nan 0.000 0.458 130 A N 0.818 123.542 122.820 -0.159 0.000 1.933 130 A HA -0.204 4.118 4.320 0.004 0.000 0.218 130 A C 2.141 179.612 177.584 -0.189 0.000 1.175 130 A CA 1.265 53.182 52.037 -0.200 0.000 0.628 130 A CB -0.371 18.549 19.000 -0.133 0.000 0.814 130 A HN 0.243 nan 8.150 nan 0.000 0.444 131 Q N -0.721 119.005 119.800 -0.124 0.000 2.123 131 Q HA -0.033 4.309 4.340 0.004 0.000 0.199 131 Q C 2.452 178.395 176.000 -0.095 0.000 0.966 131 Q CA 1.403 57.150 55.803 -0.093 0.000 0.845 131 Q CB -0.608 28.098 28.738 -0.055 0.000 0.907 131 Q HN 0.651 nan 8.270 nan 0.000 0.439 132 A N 1.294 124.062 122.820 -0.087 0.000 1.902 132 A HA -0.197 4.125 4.320 0.004 0.000 0.217 132 A C 2.138 179.648 177.584 -0.123 0.000 1.181 132 A CA 1.617 53.644 52.037 -0.017 0.000 0.623 132 A CB -0.354 18.727 19.000 0.135 0.000 0.818 132 A HN 0.200 nan 8.150 nan 0.000 0.443 133 K N -0.383 119.724 120.400 -0.488 0.000 2.062 133 K HA -0.128 4.194 4.320 0.004 0.000 0.205 133 K C 2.206 178.634 176.600 -0.286 0.000 1.051 133 K CA 1.500 57.367 56.287 -0.700 0.000 0.941 133 K CB -0.176 31.708 32.500 -1.027 0.000 0.719 133 K HN 0.451 nan 8.250 nan 0.000 0.440 134 K N 1.109 121.378 120.400 -0.218 0.000 2.044 134 K HA -0.180 4.142 4.320 0.004 0.000 0.210 134 K C 1.295 177.852 176.600 -0.072 0.000 1.049 134 K CA 1.809 58.022 56.287 -0.124 0.000 0.927 134 K CB 0.063 32.501 32.500 -0.104 0.000 0.713 134 K HN 0.201 nan 8.250 nan 0.000 0.443 135 E N 0.564 120.730 120.200 -0.056 0.000 2.502 135 E HA -0.035 4.317 4.350 0.004 0.000 0.194 135 E C -0.572 176.033 176.600 0.008 0.000 1.062 135 E CA 0.077 56.465 56.400 -0.019 0.000 0.867 135 E CB 0.212 29.906 29.700 -0.010 0.000 0.888 135 E HN 0.209 nan 8.360 nan 0.000 0.510 136 K N 0.499 120.908 120.400 0.015 0.000 3.071 136 K HA -0.216 4.106 4.320 0.004 0.000 0.262 136 K C -0.533 176.123 176.600 0.093 0.000 0.977 136 K CA 0.319 56.650 56.287 0.074 0.000 0.721 136 K CB -1.560 30.970 32.500 0.049 0.000 1.293 136 K HN 0.085 nan 8.250 nan 0.000 0.475 137 L N 1.508 122.797 121.223 0.110 0.000 2.331 137 L HA 0.126 4.468 4.340 0.004 0.000 0.278 137 L C 1.340 178.174 176.870 -0.060 0.000 1.106 137 L CA 0.672 55.536 54.840 0.041 0.000 0.824 137 L CB 0.113 42.191 42.059 0.032 0.000 1.142 137 L HN 0.420 nan 8.230 nan 0.000 0.443 138 N N 2.070 120.668 118.700 -0.169 0.000 1.518 138 N HA -0.385 4.358 4.740 0.004 0.000 0.146 138 N C 1.351 176.286 175.510 -0.958 0.000 0.621 138 N CA 2.092 54.804 53.050 -0.563 0.000 1.108 138 N CB -1.038 37.094 38.487 -0.592 0.000 1.310 138 N HN 0.634 nan 8.380 nan 0.000 0.457 139 I N -0.796 119.062 120.570 -1.188 0.000 2.381 139 I HA -0.253 3.920 4.170 0.004 0.000 0.255 139 I C 1.163 176.859 176.117 -0.702 0.000 1.140 139 I CA 1.677 62.361 61.300 -1.027 0.000 1.404 139 I CB -0.354 36.977 38.000 -1.115 0.000 1.075 139 I HN 0.417 nan 8.210 nan 0.000 0.433 140 W N 0.597 121.759 121.300 -0.229 0.000 3.316 140 W HA 0.133 4.794 4.660 0.001 0.000 0.327 140 W C 1.592 178.062 176.519 -0.082 0.000 1.232 140 W CA -0.419 56.851 57.345 -0.125 0.000 1.805 140 W CB -0.085 29.307 29.460 -0.112 0.000 1.090 140 W HN 0.008 nan 8.180 nan 0.000 0.654 141 S N 0.000 115.740 115.700 0.067 0.000 2.498 141 S HA 0.000 4.472 4.470 0.004 0.000 0.327 141 S CA 0.000 58.246 58.200 0.076 0.000 1.107 141 S CB 0.000 63.240 63.200 0.067 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517