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 1f80_1_C DATA FIRST_RESID 3 DATA SEQUENCE YGIGLDITEL KRIASMAGRQ KRFAERILTR SELDQYYELS EARKNEFLAG DATA SEQUENCE RFAAKEAFSK AFGTGIGRQL SFQDIEIRKD QNGKPYIICT KLSQAAVHVS DATA SEQUENCE ITHTKEYAAA QVVIER 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.865 175.900 -0.058 0.000 1.272 3 Y CA 0.000 58.072 58.100 -0.046 0.000 1.940 3 Y CB 0.000 38.446 38.460 -0.024 0.000 1.050 4 G N 4.771 113.859 108.800 0.480 0.000 2.600 4 G HA2 0.616 4.578 3.960 0.004 0.000 0.293 4 G HA3 0.616 4.578 3.960 0.004 0.000 0.293 4 G C -1.888 173.122 174.900 0.183 0.000 1.408 4 G CA -0.648 44.545 45.100 0.155 0.000 0.782 4 G HN 0.875 nan 8.290 nan 0.000 0.482 5 I N -2.131 118.483 120.570 0.074 0.000 2.785 5 I HA 0.950 5.122 4.170 0.004 0.000 0.302 5 I C -0.085 176.048 176.117 0.026 0.000 1.069 5 I CA -1.285 60.062 61.300 0.078 0.000 1.045 5 I CB 2.480 40.525 38.000 0.075 0.000 1.236 5 I HN 0.864 nan 8.210 nan 0.000 0.429 6 G N 4.320 113.138 108.800 0.030 0.000 2.638 6 G HA2 0.658 4.620 3.960 0.004 0.000 0.302 6 G HA3 0.658 4.620 3.960 0.004 0.000 0.302 6 G C -2.068 172.845 174.900 0.023 0.000 1.365 6 G CA -0.598 44.510 45.100 0.014 0.000 0.987 6 G HN 0.641 nan 8.290 nan 0.000 0.495 7 L N 1.028 122.257 121.223 0.011 0.000 2.436 7 L HA 0.865 5.207 4.340 0.004 0.000 0.268 7 L C -1.523 175.351 176.870 0.006 0.000 0.974 7 L CA -0.696 54.149 54.840 0.009 0.000 0.826 7 L CB 2.446 44.506 42.059 0.001 0.000 1.291 7 L HN 0.602 nan 8.230 nan 0.000 0.406 8 D N 3.736 124.142 120.400 0.009 0.000 2.857 8 D HA 0.624 5.266 4.640 0.004 0.000 0.227 8 D C -1.516 174.803 176.300 0.031 0.000 1.192 8 D CA -0.209 53.803 54.000 0.021 0.000 0.857 8 D CB 1.797 42.608 40.800 0.019 0.000 1.645 8 D HN 0.533 nan 8.370 nan 0.000 0.482 9 I N 2.703 123.300 120.570 0.045 0.000 2.439 9 I HA 0.312 4.484 4.170 0.004 0.000 0.283 9 I C -0.582 175.621 176.117 0.143 0.000 1.023 9 I CA -0.502 60.824 61.300 0.044 0.000 1.100 9 I CB 2.128 40.085 38.000 -0.072 0.000 1.238 9 I HN 0.258 nan 8.210 nan 0.000 0.445 10 T N 4.639 119.326 114.554 0.221 0.000 2.823 10 T HA 0.316 4.669 4.350 0.004 0.000 0.279 10 T C -0.335 174.540 174.700 0.291 0.000 0.998 10 T CA -0.612 61.649 62.100 0.268 0.000 0.994 10 T CB 1.312 70.370 68.868 0.315 0.000 0.960 10 T HN 0.418 nan 8.240 nan 0.000 0.448 11 E N 2.156 122.493 120.200 0.228 0.000 2.324 11 E HA 0.120 4.472 4.350 0.004 0.000 0.271 11 E C 0.848 177.441 176.600 -0.011 0.000 1.028 11 E CA -0.367 56.078 56.400 0.074 0.000 0.890 11 E CB 0.686 30.384 29.700 -0.004 0.000 1.004 11 E HN 0.344 nan 8.360 nan 0.000 0.431 12 L N 5.410 126.603 121.223 -0.050 0.000 2.042 12 L HA -0.248 4.094 4.340 0.004 0.000 0.210 12 L C 2.064 178.894 176.870 -0.066 0.000 1.076 12 L CA 1.958 56.781 54.840 -0.028 0.000 0.749 12 L CB -0.461 41.589 42.059 -0.015 0.000 0.893 12 L HN 0.604 nan 8.230 nan 0.000 0.432 13 K N -0.548 119.792 120.400 -0.099 0.000 2.020 13 K HA -0.258 4.064 4.320 0.004 0.000 0.212 13 K C 2.067 178.607 176.600 -0.099 0.000 1.050 13 K CA 2.015 58.248 56.287 -0.091 0.000 0.929 13 K CB -0.715 31.728 32.500 -0.096 0.000 0.714 13 K HN 0.296 nan 8.250 nan 0.000 0.443 14 R N 0.487 120.921 120.500 -0.111 0.000 2.127 14 R HA -0.027 4.315 4.340 0.004 0.000 0.238 14 R C 2.406 178.572 176.300 -0.222 0.000 1.134 14 R CA 1.705 57.716 56.100 -0.149 0.000 0.975 14 R CB -0.429 29.787 30.300 -0.140 0.000 0.865 14 R HN 0.337 nan 8.270 nan 0.000 0.447 15 I N -0.069 120.380 120.570 -0.202 0.000 3.030 15 I HA -0.066 4.106 4.170 0.004 0.000 0.270 15 I C 2.198 178.228 176.117 -0.146 0.000 1.211 15 I CA 0.416 61.565 61.300 -0.252 0.000 1.479 15 I CB -0.006 37.898 38.000 -0.161 0.000 1.105 15 I HN 0.175 nan 8.210 nan 0.000 0.447 16 A N -0.247 122.520 122.820 -0.087 0.000 1.943 16 A HA -0.057 4.266 4.320 0.004 0.000 0.213 16 A C 2.278 179.826 177.584 -0.060 0.000 1.181 16 A CA 0.815 52.827 52.037 -0.041 0.000 0.653 16 A CB -0.396 18.588 19.000 -0.026 0.000 0.833 16 A HN 0.259 nan 8.150 nan 0.000 0.451 17 S N 0.365 116.012 115.700 -0.088 0.000 2.520 17 S HA -0.073 4.399 4.470 0.004 0.000 0.249 17 S C 0.803 175.347 174.600 -0.093 0.000 0.983 17 S CA 0.721 58.870 58.200 -0.085 0.000 0.958 17 S CB -0.613 62.529 63.200 -0.097 0.000 0.750 17 S HN 0.567 nan 8.310 nan 0.000 0.527 18 M N 1.728 121.257 119.600 -0.119 0.000 3.042 18 M HA 0.230 4.712 4.480 0.004 0.000 0.283 18 M C 1.223 177.499 176.300 -0.040 0.000 1.473 18 M CA -0.485 54.747 55.300 -0.113 0.000 1.583 18 M CB -0.072 32.416 32.600 -0.188 0.000 1.221 18 M HN 0.189 nan 8.290 nan 0.000 0.518 19 A N 2.807 125.609 122.820 -0.030 0.000 2.934 19 A HA -0.113 4.209 4.320 0.004 0.000 0.186 19 A C 1.916 179.509 177.584 0.015 0.000 0.968 19 A CA 1.993 54.026 52.037 -0.007 0.000 1.058 19 A CB -1.358 17.636 19.000 -0.010 0.000 0.780 19 A HN 0.835 nan 8.150 nan 0.000 0.567 20 G N -2.464 106.346 108.800 0.017 0.000 2.813 20 G HA2 0.229 4.191 3.960 0.004 0.000 0.209 20 G HA3 0.229 4.191 3.960 0.004 0.000 0.209 20 G C 1.374 176.300 174.900 0.042 0.000 1.150 20 G CA 1.415 46.535 45.100 0.033 0.000 0.785 20 G HN 0.969 nan 8.290 nan 0.000 0.535 21 R N 0.239 120.754 120.500 0.025 0.000 2.299 21 R HA 0.257 4.599 4.340 0.004 0.000 0.197 21 R C 2.030 178.361 176.300 0.051 0.000 0.971 21 R CA 1.324 57.440 56.100 0.027 0.000 1.030 21 R CB -0.818 29.477 30.300 -0.009 0.000 0.932 21 R HN 0.564 nan 8.270 nan 0.000 0.477 22 Q N 0.214 120.050 119.800 0.060 0.000 2.172 22 Q HA -0.117 4.225 4.340 0.004 0.000 0.200 22 Q C 2.573 178.686 176.000 0.188 0.000 0.964 22 Q CA 1.888 57.758 55.803 0.112 0.000 0.855 22 Q CB -0.169 28.633 28.738 0.107 0.000 0.918 22 Q HN 0.590 nan 8.270 nan 0.000 0.444 23 K N 0.555 121.059 120.400 0.174 0.000 2.026 23 K HA -0.146 4.177 4.320 0.004 0.000 0.208 23 K C 2.187 178.864 176.600 0.128 0.000 1.048 23 K CA 1.809 58.214 56.287 0.195 0.000 0.929 23 K CB -1.656 30.969 32.500 0.208 0.000 0.713 23 K HN 0.472 nan 8.250 nan 0.000 0.439 24 R N -0.046 120.523 120.500 0.115 0.000 2.120 24 R HA 0.036 4.378 4.340 0.004 0.000 0.234 24 R C 2.206 178.548 176.300 0.070 0.000 1.123 24 R CA 1.797 57.947 56.100 0.084 0.000 0.975 24 R CB -1.485 28.864 30.300 0.081 0.000 0.866 24 R HN 0.698 nan 8.270 nan 0.000 0.446 25 F N 1.387 121.301 119.950 -0.059 0.000 2.171 25 F HA 0.024 4.552 4.527 0.003 0.000 0.300 25 F C 2.609 178.298 175.800 -0.185 0.000 1.090 25 F CA 1.001 58.932 58.000 -0.114 0.000 1.293 25 F CB -0.401 38.523 39.000 -0.127 0.000 1.013 25 F HN 0.327 nan 8.300 nan 0.000 0.486 26 A N -0.008 122.678 122.820 -0.224 0.000 1.930 26 A HA -0.175 4.147 4.320 0.004 0.000 0.217 26 A C 2.094 179.444 177.584 -0.390 0.000 1.175 26 A CA 1.693 53.438 52.037 -0.485 0.000 0.627 26 A CB -0.840 17.743 19.000 -0.695 0.000 0.815 26 A HN 0.524 nan 8.150 nan 0.000 0.443 27 E N -1.026 119.051 120.200 -0.205 0.000 2.204 27 E HA -0.197 4.155 4.350 0.004 0.000 0.195 27 E C 2.191 178.700 176.600 -0.152 0.000 0.990 27 E CA 1.230 57.558 56.400 -0.119 0.000 0.821 27 E CB -0.065 29.625 29.700 -0.017 0.000 0.750 27 E HN 0.581 nan 8.360 nan 0.000 0.477 28 R N 0.209 120.571 120.500 -0.229 0.000 2.100 28 R HA -0.005 4.338 4.340 0.004 0.000 0.220 28 R C 1.871 177.960 176.300 -0.351 0.000 1.091 28 R CA 0.734 56.707 56.100 -0.211 0.000 0.986 28 R CB 0.197 30.390 30.300 -0.179 0.000 0.888 28 R HN 0.065 nan 8.270 nan 0.000 0.444 29 I N 0.601 120.775 120.570 -0.661 0.000 2.703 29 I HA 0.043 4.215 4.170 0.004 0.000 0.259 29 I C 0.675 176.520 176.117 -0.453 0.000 1.151 29 I CA 0.660 61.442 61.300 -0.863 0.000 1.470 29 I CB -0.431 36.922 38.000 -1.078 0.000 1.112 29 I HN 0.104 nan 8.210 nan 0.000 0.437 30 L N 0.656 121.673 121.223 -0.344 0.000 2.360 30 L HA 0.289 4.631 4.340 0.004 0.000 0.271 30 L C 0.914 177.712 176.870 -0.120 0.000 1.057 30 L CA -0.455 54.259 54.840 -0.210 0.000 0.803 30 L CB 1.267 43.203 42.059 -0.205 0.000 1.207 30 L HN 0.135 nan 8.230 nan 0.000 0.445 31 T N -1.806 112.701 114.554 -0.078 0.000 2.814 31 T HA 0.331 4.684 4.350 0.004 0.000 0.284 31 T C 1.324 176.008 174.700 -0.026 0.000 0.998 31 T CA 0.143 62.215 62.100 -0.047 0.000 0.935 31 T CB 0.989 69.830 68.868 -0.045 0.000 1.167 31 T HN 0.681 nan 8.240 nan 0.000 0.545 32 R N 0.296 120.792 120.500 -0.007 0.000 2.073 32 R HA 0.009 4.352 4.340 0.004 0.000 0.234 32 R C 2.861 179.176 176.300 0.024 0.000 1.134 32 R CA 2.282 58.392 56.100 0.018 0.000 0.952 32 R CB -1.773 28.539 30.300 0.020 0.000 0.850 32 R HN 0.697 nan 8.270 nan 0.000 0.433 33 S N 0.159 115.865 115.700 0.011 0.000 2.419 33 S HA -0.136 4.336 4.470 0.004 0.000 0.233 33 S C 1.885 176.506 174.600 0.035 0.000 1.016 33 S CA 1.545 59.755 58.200 0.016 0.000 0.974 33 S CB -0.180 63.020 63.200 -0.001 0.000 0.786 33 S HN 0.762 nan 8.310 nan 0.000 0.492 34 E N 0.147 120.372 120.200 0.042 0.000 2.170 34 E HA 0.061 4.413 4.350 0.004 0.000 0.191 34 E C 1.975 178.630 176.600 0.091 0.000 0.981 34 E CA 0.385 56.864 56.400 0.131 0.000 0.830 34 E CB -0.047 29.712 29.700 0.097 0.000 0.775 34 E HN 0.425 nan 8.360 nan 0.000 0.470 35 L N 1.388 122.606 121.223 -0.009 0.000 2.027 35 L HA -0.203 4.139 4.340 0.004 0.000 0.206 35 L C 1.955 178.776 176.870 -0.081 0.000 1.074 35 L CA 1.044 55.803 54.840 -0.135 0.000 0.745 35 L CB -0.305 41.715 42.059 -0.065 0.000 0.898 35 L HN 0.088 nan 8.230 nan 0.000 0.433 36 D N -0.265 120.178 120.400 0.072 0.000 2.133 36 D HA -0.288 4.354 4.640 0.004 0.000 0.192 36 D C 2.134 178.447 176.300 0.022 0.000 1.001 36 D CA 1.443 55.516 54.000 0.122 0.000 0.844 36 D CB -0.253 40.591 40.800 0.073 0.000 0.944 36 D HN 0.400 nan 8.370 nan 0.000 0.447 37 Q N -0.925 118.835 119.800 -0.067 0.000 2.124 37 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 37 Q C 2.125 177.866 176.000 -0.432 0.000 0.977 37 Q CA 1.085 56.760 55.803 -0.214 0.000 0.850 37 Q CB -0.141 28.470 28.738 -0.211 0.000 0.901 37 Q HN 0.475 nan 8.270 nan 0.000 0.429 38 Y N -0.632 119.297 120.300 -0.618 0.000 2.220 38 Y HA -0.270 4.283 4.550 0.005 0.000 0.291 38 Y C 1.478 177.159 175.900 -0.365 0.000 1.129 38 Y CA 1.348 59.048 58.100 -0.666 0.000 1.161 38 Y CB -0.144 38.036 38.460 -0.466 0.000 0.997 38 Y HN 0.082 nan 8.280 nan 0.000 0.522 39 Y N 1.160 121.349 120.300 -0.185 0.000 2.114 39 Y HA -0.180 4.372 4.550 0.004 0.000 0.284 39 Y C 2.153 177.898 175.900 -0.257 0.000 1.143 39 Y CA 1.558 59.511 58.100 -0.246 0.000 1.135 39 Y CB -0.839 37.579 38.460 -0.070 0.000 0.980 39 Y HN 0.132 nan 8.280 nan 0.000 0.499 40 E N 0.987 121.164 120.200 -0.038 0.000 2.526 40 E HA -0.072 4.280 4.350 0.004 0.000 0.205 40 E C 0.073 176.587 176.600 -0.144 0.000 1.104 40 E CA 0.550 56.902 56.400 -0.081 0.000 0.899 40 E CB -0.781 28.876 29.700 -0.071 0.000 0.838 40 E HN 0.430 nan 8.360 nan 0.000 0.564 41 L N -0.024 121.064 121.223 -0.225 0.000 2.332 41 L HA 0.284 4.626 4.340 0.004 0.000 0.269 41 L C 0.994 177.753 176.870 -0.184 0.000 1.016 41 L CA -0.940 53.767 54.840 -0.221 0.000 0.809 41 L CB 1.279 43.160 42.059 -0.297 0.000 1.280 41 L HN -0.110 nan 8.230 nan 0.000 0.447 42 S N -0.075 115.547 115.700 -0.130 0.000 2.626 42 S HA 0.231 4.703 4.470 0.004 0.000 0.257 42 S C 0.996 175.536 174.600 -0.100 0.000 1.288 42 S CA 0.346 58.489 58.200 -0.096 0.000 0.980 42 S CB 1.135 64.296 63.200 -0.065 0.000 0.975 42 S HN 0.728 nan 8.310 nan 0.000 0.577 43 E N 0.696 120.855 120.200 -0.068 0.000 2.028 43 E HA 0.078 4.430 4.350 0.004 0.000 0.191 43 E C 2.472 179.057 176.600 -0.026 0.000 0.988 43 E CA 1.686 58.056 56.400 -0.050 0.000 0.799 43 E CB -1.543 28.138 29.700 -0.032 0.000 0.755 43 E HN 1.032 nan 8.360 nan 0.000 0.447 44 A N 1.075 123.881 122.820 -0.024 0.000 1.877 44 A HA -0.176 4.146 4.320 0.004 0.000 0.216 44 A C 2.273 179.851 177.584 -0.010 0.000 1.186 44 A CA 1.783 53.812 52.037 -0.014 0.000 0.620 44 A CB -0.276 18.712 19.000 -0.020 0.000 0.822 44 A HN 0.328 nan 8.150 nan 0.000 0.443 45 R N 0.065 120.552 120.500 -0.022 0.000 2.193 45 R HA -0.056 4.287 4.340 0.004 0.000 0.229 45 R C 1.865 178.191 176.300 0.044 0.000 1.110 45 R CA 1.374 57.467 56.100 -0.012 0.000 0.988 45 R CB -0.585 29.693 30.300 -0.036 0.000 0.871 45 R HN 0.613 nan 8.270 nan 0.000 0.458 46 K N 0.565 120.977 120.400 0.020 0.000 2.031 46 K HA -0.028 4.294 4.320 0.004 0.000 0.205 46 K C 1.686 178.451 176.600 0.276 0.000 1.049 46 K CA 1.038 57.382 56.287 0.095 0.000 0.939 46 K CB 0.032 32.475 32.500 -0.096 0.000 0.717 46 K HN 0.082 nan 8.250 nan 0.000 0.438 47 N N 1.105 119.900 118.700 0.159 0.000 2.166 47 N HA -0.207 4.536 4.740 0.004 0.000 0.186 47 N C 1.627 177.220 175.510 0.139 0.000 1.019 47 N CA 1.111 54.247 53.050 0.145 0.000 0.856 47 N CB -0.135 38.392 38.487 0.067 0.000 0.993 47 N HN 0.375 nan 8.380 nan 0.000 0.426 48 E N 0.071 120.325 120.200 0.090 0.000 2.047 48 E HA -0.158 4.194 4.350 0.004 0.000 0.191 48 E C 1.801 178.471 176.600 0.116 0.000 0.987 48 E CA 0.549 56.953 56.400 0.006 0.000 0.799 48 E CB -0.218 29.358 29.700 -0.207 0.000 0.752 48 E HN 0.275 nan 8.360 nan 0.000 0.449 49 F N 0.933 120.905 119.950 0.036 0.000 2.161 49 F HA -0.204 4.326 4.527 0.004 0.000 0.300 49 F C 1.979 177.846 175.800 0.112 0.000 1.089 49 F CA 1.095 59.147 58.000 0.088 0.000 1.282 49 F CB -0.121 38.940 39.000 0.102 0.000 1.010 49 F HN 0.142 nan 8.300 nan 0.000 0.485 50 L N 0.464 121.813 121.223 0.211 0.000 2.044 50 L HA 0.094 4.436 4.340 0.004 0.000 0.205 50 L C 2.543 179.471 176.870 0.097 0.000 1.075 50 L CA 1.927 56.820 54.840 0.087 0.000 0.747 50 L CB -1.482 40.684 42.059 0.179 0.000 0.903 50 L HN 0.156 nan 8.230 nan 0.000 0.435 51 A N -0.858 122.054 122.820 0.154 0.000 1.972 51 A HA -0.059 4.264 4.320 0.004 0.000 0.219 51 A C 2.284 179.990 177.584 0.203 0.000 1.169 51 A CA 1.501 53.652 52.037 0.189 0.000 0.635 51 A CB -1.331 17.780 19.000 0.186 0.000 0.810 51 A HN 0.497 nan 8.150 nan 0.000 0.446 52 G N -0.894 108.013 108.800 0.177 0.000 2.394 52 G HA2 -0.135 3.827 3.960 0.004 0.000 0.215 52 G HA3 -0.135 3.827 3.960 0.004 0.000 0.215 52 G C 1.660 176.542 174.900 -0.030 0.000 1.165 52 G CA 0.513 45.665 45.100 0.087 0.000 0.784 52 G HN 0.351 nan 8.290 nan 0.000 0.535 53 R N -0.095 120.319 120.500 -0.143 0.000 2.075 53 R HA 0.041 4.383 4.340 0.004 0.000 0.232 53 R C 2.170 178.443 176.300 -0.044 0.000 1.126 53 R CA 0.619 56.601 56.100 -0.197 0.000 0.963 53 R CB -1.315 28.760 30.300 -0.374 0.000 0.858 53 R HN 0.485 nan 8.270 nan 0.000 0.435 54 F N 1.269 121.150 119.950 -0.114 0.000 2.134 54 F HA -0.154 4.375 4.527 0.003 0.000 0.299 54 F C 2.172 178.005 175.800 0.054 0.000 1.097 54 F CA 1.506 59.483 58.000 -0.039 0.000 1.264 54 F CB -0.183 38.843 39.000 0.044 0.000 1.001 54 F HN 0.056 nan 8.300 nan 0.000 0.479 55 A N 0.374 123.297 122.820 0.171 0.000 1.902 55 A HA -0.076 4.247 4.320 0.004 0.000 0.217 55 A C 2.370 179.946 177.584 -0.013 0.000 1.181 55 A CA 1.714 53.792 52.037 0.068 0.000 0.623 55 A CB -1.528 17.528 19.000 0.093 0.000 0.818 55 A HN 0.499 nan 8.150 nan 0.000 0.443 56 A N 0.001 122.813 122.820 -0.013 0.000 1.873 56 A HA -0.149 4.173 4.320 0.004 0.000 0.215 56 A C 2.110 179.702 177.584 0.014 0.000 1.186 56 A CA 1.733 53.764 52.037 -0.009 0.000 0.616 56 A CB -0.442 18.532 19.000 -0.044 0.000 0.823 56 A HN 0.536 nan 8.150 nan 0.000 0.442 57 K N -0.439 119.953 120.400 -0.014 0.000 2.097 57 K HA -0.118 4.204 4.320 0.004 0.000 0.206 57 K C 1.867 178.483 176.600 0.028 0.000 1.049 57 K CA 1.254 57.565 56.287 0.040 0.000 0.933 57 K CB -0.136 32.449 32.500 0.141 0.000 0.717 57 K HN 0.406 nan 8.250 nan 0.000 0.442 58 E N 0.811 120.951 120.200 -0.100 0.000 2.072 58 E HA -0.131 4.221 4.350 0.004 0.000 0.191 58 E C 2.096 178.671 176.600 -0.042 0.000 0.985 58 E CA 1.090 57.403 56.400 -0.146 0.000 0.801 58 E CB -0.163 29.369 29.700 -0.280 0.000 0.750 58 E HN 0.298 nan 8.360 nan 0.000 0.452 59 A N 0.834 123.654 122.820 0.001 0.000 1.902 59 A HA -0.168 4.154 4.320 0.004 0.000 0.217 59 A C 2.083 179.708 177.584 0.069 0.000 1.181 59 A CA 1.223 53.280 52.037 0.033 0.000 0.623 59 A CB -0.834 18.195 19.000 0.049 0.000 0.818 59 A HN 0.286 nan 8.150 nan 0.000 0.443 60 F N 1.745 121.674 119.950 -0.034 0.000 2.171 60 F HA -0.175 4.354 4.527 0.003 0.000 0.300 60 F C 2.708 178.502 175.800 -0.011 0.000 1.090 60 F CA 1.936 59.924 58.000 -0.019 0.000 1.293 60 F CB -0.184 38.783 39.000 -0.055 0.000 1.013 60 F HN 0.317 nan 8.300 nan 0.000 0.486 61 S N -0.261 115.458 115.700 0.031 0.000 2.406 61 S HA -0.161 4.311 4.470 0.004 0.000 0.228 61 S C 1.973 176.546 174.600 -0.045 0.000 1.020 61 S CA 1.017 59.182 58.200 -0.058 0.000 0.965 61 S CB -0.546 62.601 63.200 -0.088 0.000 0.798 61 S HN 0.494 nan 8.310 nan 0.000 0.488 62 K N 1.486 121.860 120.400 -0.044 0.000 2.025 62 K HA 0.145 4.467 4.320 0.004 0.000 0.207 62 K C 2.629 179.202 176.600 -0.044 0.000 1.049 62 K CA 1.068 57.336 56.287 -0.031 0.000 0.933 62 K CB -0.596 31.891 32.500 -0.022 0.000 0.714 62 K HN 0.470 nan 8.250 nan 0.000 0.438 63 A N 1.288 124.062 122.820 -0.076 0.000 1.892 63 A HA -0.215 4.107 4.320 0.004 0.000 0.218 63 A C 1.981 179.501 177.584 -0.106 0.000 1.188 63 A CA 1.457 53.441 52.037 -0.088 0.000 0.631 63 A CB -0.836 18.093 19.000 -0.118 0.000 0.822 63 A HN 0.412 nan 8.150 nan 0.000 0.447 64 F N 0.279 119.986 119.950 -0.406 0.000 2.546 64 F HA 0.193 4.721 4.527 0.002 0.000 0.298 64 F C 1.702 177.389 175.800 -0.187 0.000 1.120 64 F CA 1.337 59.118 58.000 -0.364 0.000 1.456 64 F CB -0.073 38.618 39.000 -0.515 0.000 1.088 64 F HN 0.446 nan 8.300 nan 0.000 0.572 65 G N -0.571 108.197 108.800 -0.053 0.000 2.176 65 G HA2 -0.386 3.576 3.960 0.004 0.000 0.253 65 G HA3 -0.386 3.576 3.960 0.004 0.000 0.253 65 G C 1.040 175.924 174.900 -0.027 0.000 0.979 65 G CA 0.892 45.940 45.100 -0.087 0.000 0.641 65 G HN 0.637 nan 8.290 nan 0.000 0.530 66 T N -2.293 112.320 114.554 0.098 0.000 2.978 66 T HA 0.540 4.892 4.350 0.004 0.000 0.248 66 T C 1.939 176.668 174.700 0.049 0.000 1.018 66 T CA 1.485 63.642 62.100 0.094 0.000 1.026 66 T CB 0.990 69.981 68.868 0.205 0.000 1.032 66 T HN 2.358 nan 8.240 nan 0.000 0.485 67 G N 1.818 110.638 108.800 0.033 0.000 2.757 67 G HA2 -0.007 3.955 3.960 0.004 0.000 0.638 67 G HA3 -0.007 3.955 3.960 0.004 0.000 0.638 67 G C -0.773 174.069 174.900 -0.096 0.000 1.344 67 G CA -0.551 44.527 45.100 -0.037 0.000 0.855 67 G HN 0.429 nan 8.290 nan 0.000 0.537 68 I N 2.062 122.523 120.570 -0.182 0.000 2.474 68 I HA 0.617 4.789 4.170 0.004 0.000 0.287 68 I C 1.414 177.427 176.117 -0.174 0.000 1.048 68 I CA 1.514 62.628 61.300 -0.311 0.000 1.383 68 I CB 0.100 37.745 38.000 -0.592 0.000 1.412 68 I HN 1.859 nan 8.210 nan 0.000 0.531 69 G N 4.195 112.901 108.800 -0.156 0.000 2.491 69 G HA2 0.228 4.190 3.960 0.004 0.000 0.183 69 G HA3 0.228 4.190 3.960 0.004 0.000 0.183 69 G C 0.711 175.581 174.900 -0.050 0.000 1.221 69 G CA 0.188 45.243 45.100 -0.075 0.000 0.996 69 G HN 0.554 nan 8.290 nan 0.000 0.474 70 R N -0.182 120.308 120.500 -0.017 0.000 2.083 70 R HA -0.013 4.329 4.340 0.004 0.000 0.237 70 R C 2.486 178.792 176.300 0.010 0.000 1.137 70 R CA 2.743 58.842 56.100 -0.002 0.000 0.951 70 R CB -1.822 28.483 30.300 0.008 0.000 0.851 70 R HN 0.751 nan 8.270 nan 0.000 0.434 71 Q N -1.425 118.396 119.800 0.036 0.000 2.297 71 Q HA 0.191 4.533 4.340 0.004 0.000 0.204 71 Q C -0.099 175.945 176.000 0.074 0.000 0.962 71 Q CA 0.765 56.628 55.803 0.099 0.000 0.879 71 Q CB 0.179 29.020 28.738 0.171 0.000 0.947 71 Q HN 0.435 nan 8.270 nan 0.000 0.462 72 L N -0.741 120.458 121.223 -0.040 0.000 2.549 72 L HA 0.391 4.733 4.340 0.004 0.000 0.259 72 L C -1.514 175.226 176.870 -0.217 0.000 0.934 72 L CA -0.342 54.388 54.840 -0.182 0.000 0.865 72 L CB 2.424 44.252 42.059 -0.385 0.000 1.352 72 L HN -0.124 nan 8.230 nan 0.000 0.410 73 S N 2.903 118.480 115.700 -0.205 0.000 2.568 73 S HA 0.558 5.030 4.470 0.004 0.000 0.302 73 S C 0.879 175.361 174.600 -0.197 0.000 1.082 73 S CA -0.429 57.642 58.200 -0.214 0.000 1.009 73 S CB 0.777 63.922 63.200 -0.092 0.000 1.069 73 S HN 0.497 nan 8.310 nan 0.000 0.500 74 F N 1.807 121.699 119.950 -0.097 0.000 2.154 74 F HA -0.079 4.451 4.527 0.005 0.000 0.301 74 F C 2.643 178.363 175.800 -0.133 0.000 1.087 74 F CA 1.284 59.210 58.000 -0.123 0.000 1.274 74 F CB -0.353 38.574 39.000 -0.122 0.000 1.009 74 F HN 0.555 nan 8.300 nan 0.000 0.485 75 Q N -0.084 119.772 119.800 0.093 0.000 2.437 75 Q HA -0.133 4.209 4.340 0.004 0.000 0.210 75 Q C 1.173 177.150 176.000 -0.039 0.000 0.972 75 Q CA 0.985 56.796 55.803 0.012 0.000 0.903 75 Q CB -0.458 28.287 28.738 0.012 0.000 0.967 75 Q HN 0.500 nan 8.270 nan 0.000 0.486 76 D N -0.153 120.206 120.400 -0.070 0.000 2.354 76 D HA 0.107 4.750 4.640 0.004 0.000 0.209 76 D C 0.353 176.552 176.300 -0.168 0.000 1.015 76 D CA 0.229 54.164 54.000 -0.108 0.000 0.867 76 D CB 0.789 41.514 40.800 -0.126 0.000 0.933 76 D HN 0.242 nan 8.370 nan 0.000 0.520 77 I N 1.270 121.730 120.570 -0.183 0.000 2.362 77 I HA 0.254 4.426 4.170 0.004 0.000 0.289 77 I C -0.014 175.967 176.117 -0.227 0.000 0.994 77 I CA -0.594 60.526 61.300 -0.300 0.000 1.158 77 I CB 1.830 39.625 38.000 -0.341 0.000 1.315 77 I HN -0.274 nan 8.210 nan 0.000 0.451 78 E N 6.540 126.591 120.200 -0.248 0.000 2.210 78 E HA 0.562 4.914 4.350 0.004 0.000 0.266 78 E C -1.505 174.953 176.600 -0.238 0.000 0.883 78 E CA -0.767 55.514 56.400 -0.198 0.000 0.761 78 E CB 1.921 31.532 29.700 -0.149 0.000 1.156 78 E HN 0.461 nan 8.360 nan 0.000 0.412 79 I N 4.189 124.626 120.570 -0.222 0.000 2.336 79 I HA 0.395 4.567 4.170 0.004 0.000 0.292 79 I C 0.171 176.124 176.117 -0.274 0.000 0.991 79 I CA -0.137 61.015 61.300 -0.247 0.000 1.227 79 I CB 1.268 39.145 38.000 -0.206 0.000 1.366 79 I HN 0.457 nan 8.210 nan 0.000 0.466 80 R N 4.828 125.045 120.500 -0.472 0.000 2.912 80 R HA 0.706 5.048 4.340 0.004 0.000 0.262 80 R C -0.919 175.087 176.300 -0.489 0.000 1.057 80 R CA -1.260 54.529 56.100 -0.519 0.000 0.981 80 R CB 2.193 32.043 30.300 -0.749 0.000 1.201 80 R HN 0.390 nan 8.270 nan 0.000 0.484 81 K N 1.290 121.578 120.400 -0.187 0.000 2.397 81 K HA 0.164 4.487 4.320 0.004 0.000 0.253 81 K C -1.019 175.723 176.600 0.237 0.000 0.932 81 K CA -0.788 55.540 56.287 0.068 0.000 0.795 81 K CB 1.751 34.297 32.500 0.077 0.000 1.159 81 K HN 0.613 nan 8.250 nan 0.000 0.424 82 D N 1.098 121.722 120.400 0.373 0.000 2.398 82 D HA -0.041 4.601 4.640 0.004 0.000 0.264 82 D C 0.809 177.187 176.300 0.130 0.000 1.263 82 D CA -0.107 54.040 54.000 0.244 0.000 1.037 82 D CB 0.568 41.445 40.800 0.128 0.000 1.101 82 D HN 0.183 nan 8.370 nan 0.000 0.551 83 Q N -1.114 118.737 119.800 0.085 0.000 2.364 83 Q HA -0.012 4.330 4.340 0.004 0.000 0.209 83 Q C 0.893 176.925 176.000 0.054 0.000 0.977 83 Q CA 1.216 57.055 55.803 0.060 0.000 0.885 83 Q CB -0.489 28.273 28.738 0.041 0.000 0.941 83 Q HN 0.552 nan 8.270 nan 0.000 0.464 84 N N -1.672 117.062 118.700 0.058 0.000 2.280 84 N HA 0.175 4.917 4.740 0.004 0.000 0.192 84 N C 0.349 175.897 175.510 0.064 0.000 1.109 84 N CA 0.367 53.448 53.050 0.051 0.000 0.855 84 N CB 0.733 39.245 38.487 0.042 0.000 0.974 84 N HN 0.279 nan 8.380 nan 0.000 0.482 85 G N 1.658 110.507 108.800 0.081 0.000 2.136 85 G HA2 -0.316 3.646 3.960 0.004 0.000 0.242 85 G HA3 -0.316 3.646 3.960 0.004 0.000 0.242 85 G C 0.002 174.964 174.900 0.104 0.000 0.989 85 G CA -0.082 45.072 45.100 0.090 0.000 0.682 85 G HN 0.319 nan 8.290 nan 0.000 0.522 86 K N 1.417 121.890 120.400 0.121 0.000 2.258 86 K HA 0.452 4.775 4.320 0.004 0.000 0.284 86 K C -2.074 174.653 176.600 0.211 0.000 1.051 86 K CA -1.810 54.559 56.287 0.136 0.000 0.923 86 K CB 1.500 34.066 32.500 0.111 0.000 1.046 86 K HN 0.150 nan 8.250 nan 0.000 0.474 87 P HA 0.170 nan 4.420 nan 0.000 0.281 87 P C -1.620 175.827 177.300 0.245 0.000 1.249 87 P CA -0.260 62.923 63.100 0.139 0.000 0.810 87 P CB 0.520 32.252 31.700 0.053 0.000 1.008 88 Y N -1.080 119.213 120.300 -0.011 0.000 2.581 88 Y HA 0.680 5.232 4.550 0.004 0.000 0.337 88 Y C -0.968 174.894 175.900 -0.064 0.000 1.108 88 Y CA -1.435 56.648 58.100 -0.029 0.000 1.033 88 Y CB 1.010 39.454 38.460 -0.027 0.000 1.318 88 Y HN 0.099 nan 8.280 nan 0.000 0.459 89 I N 4.231 124.813 120.570 0.020 0.000 2.460 89 I HA 0.396 4.568 4.170 0.004 0.000 0.298 89 I C -0.735 175.315 176.117 -0.112 0.000 0.989 89 I CA -1.045 60.167 61.300 -0.146 0.000 1.173 89 I CB 1.618 39.470 38.000 -0.247 0.000 1.338 89 I HN 0.477 nan 8.210 nan 0.000 0.456 90 I N 4.986 125.447 120.570 -0.181 0.000 2.474 90 I HA 0.309 4.481 4.170 0.004 0.000 0.294 90 I C -0.409 175.588 176.117 -0.199 0.000 1.005 90 I CA -0.651 60.579 61.300 -0.117 0.000 1.113 90 I CB 1.447 39.400 38.000 -0.079 0.000 1.289 90 I HN 0.637 nan 8.210 nan 0.000 0.436 91 C N 5.142 124.359 119.300 -0.140 0.000 3.277 91 C HA 0.217 4.679 4.460 0.004 0.000 0.352 91 C C 0.965 175.933 174.990 -0.037 0.000 0.998 91 C CA -0.411 58.514 59.018 -0.154 0.000 1.303 91 C CB -0.665 26.889 27.740 -0.309 0.000 1.698 91 C HN 0.950 nan 8.230 nan 0.000 0.574 92 T N 0.286 114.821 114.554 -0.031 0.000 4.036 92 T HA 0.046 4.399 4.350 0.004 0.000 0.251 92 T C 0.710 175.424 174.700 0.023 0.000 0.981 92 T CA 0.411 62.514 62.100 0.004 0.000 0.945 92 T CB -0.464 68.401 68.868 -0.004 0.000 1.186 92 T HN 0.681 nan 8.240 nan 0.000 0.658 93 K N 1.773 122.201 120.400 0.046 0.000 2.969 93 K HA 0.228 4.550 4.320 0.004 0.000 0.222 93 K C -0.125 176.577 176.600 0.169 0.000 1.172 93 K CA -0.580 55.758 56.287 0.084 0.000 1.192 93 K CB -0.242 32.273 32.500 0.025 0.000 1.111 93 K HN 0.463 nan 8.250 nan 0.000 0.457 94 L N 0.355 121.648 121.223 0.117 0.000 1.576 94 L HA -0.172 4.170 4.340 0.004 0.000 0.651 94 L C 0.557 177.492 176.870 0.108 0.000 1.027 94 L CA 0.223 55.130 54.840 0.112 0.000 1.359 94 L CB -1.803 40.342 42.059 0.144 0.000 2.192 94 L HN 0.302 nan 8.230 nan 0.000 1.036 95 S N 3.523 119.264 115.700 0.070 0.000 2.159 95 S HA 0.279 4.752 4.470 0.004 0.000 0.163 95 S C 1.422 176.050 174.600 0.046 0.000 1.394 95 S CA 3.417 61.651 58.200 0.056 0.000 2.434 95 S CB 0.158 63.378 63.200 0.033 0.000 0.341 95 S HN 2.280 nan 8.310 nan 0.000 0.348 96 Q N -1.794 118.021 119.800 0.025 0.000 2.461 96 Q HA 0.040 4.382 4.340 0.004 0.000 0.264 96 Q C 0.186 176.189 176.000 0.006 0.000 1.085 96 Q CA 1.987 57.798 55.803 0.014 0.000 1.006 96 Q CB -2.703 26.044 28.738 0.016 0.000 1.437 96 Q HN 2.077 nan 8.270 nan 0.000 0.514 97 A N -2.265 120.557 122.820 0.004 0.000 2.582 97 A HA 1.022 5.344 4.320 0.004 0.000 0.297 97 A C -0.198 177.367 177.584 -0.032 0.000 1.059 97 A CA 0.249 52.274 52.037 -0.019 0.000 0.705 97 A CB 0.530 19.528 19.000 -0.003 0.000 1.279 97 A HN 2.043 nan 8.150 nan 0.000 0.404 98 A N 0.665 123.434 122.820 -0.084 0.000 2.295 98 A HA 0.812 5.134 4.320 0.004 0.000 0.318 98 A C -0.383 177.092 177.584 -0.182 0.000 1.134 98 A CA -0.444 51.509 52.037 -0.141 0.000 0.827 98 A CB 0.843 19.735 19.000 -0.180 0.000 1.136 98 A HN 1.684 nan 8.150 nan 0.000 0.493 99 V N 1.487 121.266 119.914 -0.225 0.000 2.735 99 V HA 0.484 4.606 4.120 0.004 0.000 0.310 99 V C -0.884 175.016 176.094 -0.324 0.000 1.061 99 V CA -0.562 61.656 62.300 -0.136 0.000 0.913 99 V CB 1.650 33.526 31.823 0.087 0.000 1.005 99 V HN 1.002 nan 8.190 nan 0.000 0.428 100 H N 1.342 120.455 119.070 0.072 0.000 2.600 100 H HA 0.829 5.387 4.556 0.004 0.000 0.357 100 H C -0.846 174.532 175.328 0.083 0.000 1.106 100 H CA -0.620 55.466 56.048 0.063 0.000 1.193 100 H CB 2.244 32.028 29.762 0.035 0.000 1.594 100 H HN 0.555 nan 8.280 nan 0.000 0.526 101 V N 1.874 121.903 119.914 0.191 0.000 2.971 101 V HA 0.718 4.840 4.120 0.004 0.000 0.309 101 V C -1.200 174.955 176.094 0.103 0.000 1.130 101 V CA -0.306 62.073 62.300 0.131 0.000 0.964 101 V CB 2.260 34.139 31.823 0.093 0.000 1.029 101 V HN 0.758 nan 8.190 nan 0.000 0.427 102 S N 5.275 121.017 115.700 0.069 0.000 2.548 102 S HA 0.812 5.284 4.470 0.004 0.000 0.276 102 S C -1.368 173.240 174.600 0.013 0.000 1.129 102 S CA -0.538 57.689 58.200 0.045 0.000 0.931 102 S CB 1.303 64.526 63.200 0.039 0.000 1.068 102 S HN 0.670 nan 8.310 nan 0.000 0.480 103 I N 2.566 123.133 120.570 -0.005 0.000 2.582 103 I HA 0.542 4.715 4.170 0.004 0.000 0.292 103 I C -0.269 175.786 176.117 -0.103 0.000 1.066 103 I CA -0.510 60.749 61.300 -0.068 0.000 1.053 103 I CB 2.515 40.479 38.000 -0.061 0.000 1.241 103 I HN 0.574 nan 8.210 nan 0.000 0.421 104 T N 3.768 118.195 114.554 -0.212 0.000 2.900 104 T HA 0.531 4.884 4.350 0.004 0.000 0.303 104 T C -1.408 173.078 174.700 -0.357 0.000 1.142 104 T CA -0.481 61.514 62.100 -0.174 0.000 1.007 104 T CB 1.268 70.107 68.868 -0.049 0.000 1.156 104 T HN 0.554 nan 8.240 nan 0.000 0.490 105 H N 0.939 120.049 119.070 0.068 0.000 2.821 105 H HA 0.659 5.217 4.556 0.004 0.000 0.373 105 H C -0.372 175.005 175.328 0.081 0.000 1.165 105 H CA -0.562 55.535 56.048 0.080 0.000 1.154 105 H CB 2.363 32.167 29.762 0.071 0.000 1.765 105 H HN 0.610 nan 8.280 nan 0.000 0.549 106 T N -0.314 114.379 114.554 0.231 0.000 2.742 106 T HA 0.398 4.751 4.350 0.004 0.000 0.282 106 T C 1.285 176.065 174.700 0.133 0.000 1.025 106 T CA 0.267 62.468 62.100 0.169 0.000 1.020 106 T CB 1.354 70.339 68.868 0.195 0.000 1.317 106 T HN 0.710 nan 8.240 nan 0.000 0.538 107 K N 0.383 120.833 120.400 0.084 0.000 2.057 107 K HA 0.055 4.377 4.320 0.004 0.000 0.206 107 K C 1.681 178.268 176.600 -0.021 0.000 1.050 107 K CA 1.856 58.162 56.287 0.031 0.000 0.935 107 K CB -0.671 31.838 32.500 0.016 0.000 0.715 107 K HN 0.743 nan 8.250 nan 0.000 0.439 108 E N -1.981 118.176 120.200 -0.073 0.000 2.340 108 E HA 0.123 4.475 4.350 0.004 0.000 0.194 108 E C -0.513 175.820 176.600 -0.444 0.000 0.996 108 E CA 0.063 56.252 56.400 -0.352 0.000 0.869 108 E CB 0.286 29.595 29.700 -0.652 0.000 0.835 108 E HN 0.627 nan 8.360 nan 0.000 0.493 109 Y N -0.422 119.917 120.300 0.066 0.000 2.553 109 Y HA 0.536 5.088 4.550 0.003 0.000 0.347 109 Y C -0.499 175.456 175.900 0.092 0.000 1.019 109 Y CA -1.177 56.963 58.100 0.066 0.000 1.032 109 Y CB 1.945 40.432 38.460 0.045 0.000 1.284 109 Y HN -0.211 nan 8.280 nan 0.000 0.466 110 A N 1.386 124.369 122.820 0.272 0.000 2.319 110 A HA 0.918 5.240 4.320 0.004 0.000 0.310 110 A C -1.149 176.471 177.584 0.060 0.000 1.152 110 A CA -0.346 51.766 52.037 0.125 0.000 0.783 110 A CB 0.512 19.628 19.000 0.194 0.000 1.184 110 A HN 0.864 nan 8.150 nan 0.000 0.474 111 A N 1.347 124.133 122.820 -0.056 0.000 2.413 111 A HA 1.010 5.333 4.320 0.004 0.000 0.307 111 A C -0.206 177.343 177.584 -0.059 0.000 1.087 111 A CA -0.061 51.957 52.037 -0.032 0.000 0.750 111 A CB 1.600 20.579 19.000 -0.036 0.000 1.296 111 A HN 2.529 nan 8.150 nan 0.000 0.423 112 A N 0.712 123.518 122.820 -0.022 0.000 2.604 112 A HA 0.743 5.065 4.320 0.004 0.000 0.295 112 A C -1.092 176.498 177.584 0.010 0.000 1.067 112 A CA -0.379 51.650 52.037 -0.014 0.000 0.683 112 A CB 1.295 20.289 19.000 -0.009 0.000 1.281 112 A HN 1.413 nan 8.150 nan 0.000 0.407 113 Q N 0.232 120.047 119.800 0.026 0.000 2.421 113 Q HA 0.851 5.193 4.340 0.004 0.000 0.280 113 Q C -1.722 174.323 176.000 0.075 0.000 1.085 113 Q CA -0.976 54.852 55.803 0.042 0.000 0.807 113 Q CB 2.391 31.149 28.738 0.033 0.000 1.405 113 Q HN 0.611 nan 8.270 nan 0.000 0.419 114 V N 1.432 121.400 119.914 0.090 0.000 2.841 114 V HA 0.567 4.690 4.120 0.004 0.000 0.310 114 V C -1.133 175.038 176.094 0.128 0.000 1.090 114 V CA -0.727 61.654 62.300 0.133 0.000 0.930 114 V CB 2.414 34.343 31.823 0.178 0.000 1.014 114 V HN 0.712 nan 8.190 nan 0.000 0.425 115 V N 5.407 125.419 119.914 0.164 0.000 2.483 115 V HA 0.538 4.660 4.120 0.004 0.000 0.297 115 V C -0.551 175.613 176.094 0.118 0.000 1.027 115 V CA -0.337 62.066 62.300 0.172 0.000 0.855 115 V CB 1.796 33.736 31.823 0.196 0.000 0.995 115 V HN 0.675 nan 8.190 nan 0.000 0.424 116 I N 5.700 126.305 120.570 0.059 0.000 2.339 116 I HA 0.487 4.659 4.170 0.004 0.000 0.290 116 I C 0.214 176.149 176.117 -0.304 0.000 0.994 116 I CA -0.209 61.069 61.300 -0.037 0.000 1.191 116 I CB 1.397 39.387 38.000 -0.016 0.000 1.343 116 I HN 0.761 nan 8.210 nan 0.000 0.458 117 E N 5.106 125.025 120.200 -0.469 0.000 2.320 117 E HA 0.722 5.075 4.350 0.004 0.000 0.264 117 E C 0.091 176.479 176.600 -0.353 0.000 0.923 117 E CA -0.985 54.858 56.400 -0.929 0.000 0.796 117 E CB 0.904 29.910 29.700 -1.157 0.000 1.262 117 E HN 0.481 nan 8.360 nan 0.000 0.428 118 R N 0.000 120.367 120.500 -0.221 0.000 2.786 118 R HA 0.000 4.342 4.340 0.004 0.000 0.208 118 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 118 R CB 0.000 30.331 30.300 0.051 0.000 0.687 118 R HN 0.000 nan 8.270 nan 0.000 0.535