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 1pxw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEGWMMAKPS YVKFEVPKEL AEKALQAVEI ARDTGKIRKG TNETTKAVER DATA SEQUENCE GQAKLVIIAE DVDPEEIVAH LPPLCEEKEI PYIYVPSKKE LGAAAGIEVA DATA SEQUENCE AASVAIIEPG KARDLVEEIA MKVRELMK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.271 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 E N 0.357 120.529 120.200 -0.046 0.000 2.458 2 E HA 0.958 5.308 4.350 -0.000 0.000 0.250 2 E C 0.310 176.866 176.600 -0.074 0.000 0.883 2 E CA -0.443 55.919 56.400 -0.063 0.000 0.868 2 E CB 1.776 31.455 29.700 -0.036 0.000 1.593 2 E HN 0.648 nan 8.360 nan 0.000 0.410 3 G N 0.185 108.944 108.800 -0.069 0.000 2.298 3 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.309 3 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.309 3 G C 0.145 174.999 174.900 -0.076 0.000 1.279 3 G CA -0.187 44.893 45.100 -0.034 0.000 1.042 3 G HN 0.507 nan 8.290 nan 0.000 0.480 4 W N 0.377 121.663 121.300 -0.022 0.000 2.392 4 W HA -0.065 4.595 4.660 -0.000 0.000 0.279 4 W C 2.151 178.638 176.519 -0.054 0.000 1.225 4 W CA 2.745 60.069 57.345 -0.034 0.000 1.233 4 W CB -0.982 28.462 29.460 -0.027 0.000 1.122 4 W HN 0.685 nan 8.180 nan 0.000 0.561 5 M N 0.225 119.036 119.600 -1.315 0.000 2.460 5 M HA -0.096 4.384 4.480 -0.000 0.000 0.263 5 M C 1.507 177.497 176.300 -0.518 0.000 1.071 5 M CA 1.359 55.937 55.300 -1.203 0.000 1.096 5 M CB -1.373 30.472 32.600 -1.258 0.000 1.408 5 M HN -0.066 nan 8.290 nan 0.000 0.463 6 M N 1.405 120.798 119.600 -0.344 0.000 2.175 6 M HA 0.053 4.533 4.480 -0.000 0.000 0.264 6 M C 2.287 178.501 176.300 -0.143 0.000 1.063 6 M CA 1.829 57.008 55.300 -0.201 0.000 1.119 6 M CB -1.583 30.935 32.600 -0.137 0.000 1.377 6 M HN 0.524 nan 8.290 nan 0.000 0.415 7 A N -0.126 122.630 122.820 -0.108 0.000 2.208 7 A HA 0.042 4.361 4.320 -0.000 0.000 0.209 7 A C 0.967 178.508 177.584 -0.072 0.000 1.161 7 A CA 0.413 52.413 52.037 -0.061 0.000 0.782 7 A CB -0.043 18.949 19.000 -0.014 0.000 0.816 7 A HN 0.352 nan 8.150 nan 0.000 0.477 8 K N 0.086 120.416 120.400 -0.116 0.000 2.281 8 K HA 0.485 4.805 4.320 -0.000 0.000 0.242 8 K C -2.911 173.544 176.600 -0.243 0.000 0.971 8 K CA -2.298 53.900 56.287 -0.149 0.000 0.834 8 K CB 0.991 33.444 32.500 -0.080 0.000 1.181 8 K HN -0.111 nan 8.250 nan 0.000 0.435 9 P HA 0.007 nan 4.420 nan 0.000 0.268 9 P C -0.046 176.999 177.300 -0.425 0.000 1.208 9 P CA 0.233 63.080 63.100 -0.421 0.000 0.777 9 P CB 0.540 31.760 31.700 -0.800 0.000 0.875 10 S N 0.517 116.075 115.700 -0.237 0.000 2.474 10 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 10 S C 1.349 175.904 174.600 -0.076 0.000 0.997 10 S CA 0.796 58.908 58.200 -0.146 0.000 0.949 10 S CB -0.861 62.306 63.200 -0.055 0.000 0.766 10 S HN 0.639 nan 8.310 nan 0.000 0.517 11 Y N 0.088 120.371 120.300 -0.030 0.000 2.546 11 Y HA 0.446 4.996 4.550 -0.000 0.000 0.287 11 Y C 0.279 176.180 175.900 0.001 0.000 1.158 11 Y CA -0.513 57.593 58.100 0.009 0.000 1.307 11 Y CB -0.605 37.870 38.460 0.026 0.000 1.036 11 Y HN -0.086 nan 8.280 nan 0.000 0.532 12 V N 3.654 123.307 119.914 -0.434 0.000 2.339 12 V HA 0.131 4.251 4.120 -0.000 0.000 0.261 12 V C 0.567 176.535 176.094 -0.209 0.000 1.058 12 V CA -0.591 61.288 62.300 -0.703 0.000 0.897 12 V CB 0.911 32.252 31.823 -0.803 0.000 1.052 12 V HN 0.230 nan 8.190 nan 0.000 0.480 13 K N 4.450 124.845 120.400 -0.009 0.000 2.459 13 K HA 0.199 4.519 4.320 -0.000 0.000 0.193 13 K C -0.093 176.809 176.600 0.505 0.000 1.030 13 K CA 0.530 57.004 56.287 0.312 0.000 1.026 13 K CB -0.123 32.652 32.500 0.458 0.000 0.809 13 K HN 0.703 nan 8.250 nan 0.000 0.504 14 F N -1.871 118.213 119.950 0.224 0.000 2.725 14 F HA 0.398 4.925 4.527 0.000 0.000 0.309 14 F C -0.993 174.493 175.800 -0.523 0.000 1.132 14 F CA -1.466 56.409 58.000 -0.209 0.000 0.957 14 F CB 0.758 39.726 39.000 -0.053 0.000 1.286 14 F HN -0.271 nan 8.300 nan 0.000 0.440 15 E N 1.754 121.560 120.200 -0.658 0.000 2.344 15 E HA 0.491 4.840 4.350 -0.000 0.000 0.270 15 E C -1.069 175.507 176.600 -0.041 0.000 1.021 15 E CA -0.563 55.555 56.400 -0.471 0.000 0.887 15 E CB 1.809 31.122 29.700 -0.644 0.000 0.997 15 E HN 0.486 nan 8.360 nan 0.000 0.429 16 V N 5.719 125.639 119.914 0.010 0.000 2.384 16 V HA 0.245 4.365 4.120 -0.000 0.000 0.287 16 V C -2.077 174.033 176.094 0.027 0.000 1.020 16 V CA -1.960 60.402 62.300 0.104 0.000 0.850 16 V CB 1.222 33.151 31.823 0.176 0.000 0.987 16 V HN 0.630 nan 8.190 nan 0.000 0.436 17 P HA 0.120 nan 4.420 nan 0.000 0.268 17 P C 0.895 178.202 177.300 0.012 0.000 1.205 17 P CA -0.245 62.853 63.100 -0.004 0.000 0.771 17 P CB 0.749 32.442 31.700 -0.013 0.000 0.858 18 K N 3.365 123.769 120.400 0.007 0.000 2.034 18 K HA -0.249 4.071 4.320 -0.000 0.000 0.214 18 K C 1.502 178.111 176.600 0.015 0.000 1.051 18 K CA 1.830 58.125 56.287 0.013 0.000 0.931 18 K CB -0.108 32.397 32.500 0.008 0.000 0.715 18 K HN 0.501 nan 8.250 nan 0.000 0.446 19 E N 1.076 121.281 120.200 0.008 0.000 2.110 19 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 19 E C 2.151 178.757 176.600 0.011 0.000 0.988 19 E CA 0.899 57.304 56.400 0.008 0.000 0.804 19 E CB -0.614 29.087 29.700 0.001 0.000 0.745 19 E HN 0.339 nan 8.360 nan 0.000 0.458 20 L N 1.332 122.563 121.223 0.014 0.000 2.141 20 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 20 L C 2.379 179.270 176.870 0.034 0.000 1.094 20 L CA 1.791 56.643 54.840 0.019 0.000 0.763 20 L CB -0.782 41.290 42.059 0.021 0.000 0.908 20 L HN 0.142 nan 8.230 nan 0.000 0.437 21 A N -0.952 121.894 122.820 0.043 0.000 1.968 21 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 21 A C 2.119 179.726 177.584 0.038 0.000 1.169 21 A CA 1.436 53.505 52.037 0.053 0.000 0.638 21 A CB -0.454 18.582 19.000 0.059 0.000 0.812 21 A HN 0.591 nan 8.150 nan 0.000 0.446 22 E N -0.040 120.177 120.200 0.027 0.000 2.152 22 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 22 E C 1.893 178.504 176.600 0.018 0.000 0.983 22 E CA 1.075 57.488 56.400 0.021 0.000 0.818 22 E CB -0.114 29.596 29.700 0.015 0.000 0.758 22 E HN 0.573 nan 8.360 nan 0.000 0.467 23 K N 0.697 121.106 120.400 0.016 0.000 2.097 23 K HA -0.060 4.259 4.320 -0.000 0.000 0.205 23 K C 2.213 178.821 176.600 0.014 0.000 1.050 23 K CA 0.940 57.234 56.287 0.012 0.000 0.938 23 K CB -0.077 32.427 32.500 0.007 0.000 0.718 23 K HN 0.029 nan 8.250 nan 0.000 0.442 24 A N 1.526 124.358 122.820 0.021 0.000 1.902 24 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 24 A C 2.111 179.707 177.584 0.020 0.000 1.181 24 A CA 1.276 53.327 52.037 0.022 0.000 0.623 24 A CB -0.635 18.385 19.000 0.033 0.000 0.818 24 A HN 0.152 nan 8.150 nan 0.000 0.443 25 L N -0.990 120.247 121.223 0.023 0.000 2.056 25 L HA -0.245 4.095 4.340 -0.000 0.000 0.207 25 L C 2.906 179.785 176.870 0.015 0.000 1.078 25 L CA 1.539 56.392 54.840 0.021 0.000 0.749 25 L CB -0.587 41.486 42.059 0.023 0.000 0.901 25 L HN 0.491 nan 8.230 nan 0.000 0.433 26 Q N -0.325 119.483 119.800 0.013 0.000 2.084 26 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 26 Q C 2.446 178.451 176.000 0.008 0.000 0.978 26 Q CA 1.529 57.338 55.803 0.010 0.000 0.844 26 Q CB -0.244 28.499 28.738 0.008 0.000 0.898 26 Q HN 0.558 nan 8.270 nan 0.000 0.426 27 A N 0.299 123.124 122.820 0.008 0.000 1.933 27 A HA -0.133 4.186 4.320 -0.000 0.000 0.218 27 A C 2.303 179.891 177.584 0.007 0.000 1.175 27 A CA 1.195 53.236 52.037 0.006 0.000 0.628 27 A CB -0.604 18.399 19.000 0.006 0.000 0.814 27 A HN 0.212 nan 8.150 nan 0.000 0.444 28 V N 0.137 120.057 119.914 0.009 0.000 2.343 28 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 28 V C 2.424 178.522 176.094 0.007 0.000 1.051 28 V CA 2.304 64.609 62.300 0.008 0.000 1.036 28 V CB -0.767 31.063 31.823 0.011 0.000 0.654 28 V HN 0.657 nan 8.190 nan 0.000 0.451 29 E N -0.077 120.128 120.200 0.008 0.000 2.051 29 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 29 E C 2.190 178.794 176.600 0.005 0.000 0.991 29 E CA 1.517 57.921 56.400 0.007 0.000 0.799 29 E CB -0.203 29.502 29.700 0.007 0.000 0.748 29 E HN 0.547 nan 8.360 nan 0.000 0.449 30 I N 1.257 121.830 120.570 0.005 0.000 2.226 30 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 30 I C 2.580 178.699 176.117 0.003 0.000 1.100 30 I CA 0.993 62.296 61.300 0.004 0.000 1.374 30 I CB -0.349 37.653 38.000 0.003 0.000 1.057 30 I HN 0.081 nan 8.210 nan 0.000 0.413 31 A N 0.770 123.592 122.820 0.004 0.000 1.930 31 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 31 A C 2.447 180.033 177.584 0.003 0.000 1.175 31 A CA 1.597 53.636 52.037 0.003 0.000 0.627 31 A CB -0.619 18.383 19.000 0.004 0.000 0.815 31 A HN 0.373 nan 8.150 nan 0.000 0.443 32 R N -0.337 120.166 120.500 0.004 0.000 2.081 32 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 32 R C 1.115 177.417 176.300 0.003 0.000 1.131 32 R CA 1.942 58.044 56.100 0.004 0.000 0.960 32 R CB -0.282 30.021 30.300 0.005 0.000 0.856 32 R HN 0.410 nan 8.270 nan 0.000 0.436 33 D N -0.921 119.481 120.400 0.003 0.000 2.194 33 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 33 D C 1.550 177.851 176.300 0.002 0.000 0.964 33 D CA 1.884 55.885 54.000 0.003 0.000 0.846 33 D CB 0.253 41.054 40.800 0.003 0.000 0.962 33 D HN 0.477 nan 8.370 nan 0.000 0.490 34 T N -3.788 110.768 114.554 0.002 0.000 3.004 34 T HA 0.430 4.779 4.350 -0.000 0.000 0.266 34 T C 1.014 175.715 174.700 0.002 0.000 0.986 34 T CA 0.224 62.325 62.100 0.002 0.000 0.902 34 T CB 0.956 69.825 68.868 0.002 0.000 1.118 34 T HN 0.071 nan 8.240 nan 0.000 0.522 35 G N 0.661 109.462 108.800 0.002 0.000 3.392 35 G HA2 0.648 4.607 3.960 -0.000 0.000 0.185 35 G HA3 0.648 4.607 3.960 -0.000 0.000 0.185 35 G C -1.426 173.475 174.900 0.002 0.000 1.206 35 G CA -0.780 44.321 45.100 0.002 0.000 0.776 35 G HN 0.448 nan 8.290 nan 0.000 0.697 36 K N 0.025 120.426 120.400 0.002 0.000 2.565 36 K HA 0.500 4.820 4.320 -0.000 0.000 0.251 36 K C -1.257 175.344 176.600 0.002 0.000 0.956 36 K CA -0.647 55.641 56.287 0.002 0.000 0.809 36 K CB 1.732 34.233 32.500 0.002 0.000 1.267 36 K HN 0.614 nan 8.250 nan 0.000 0.438 37 I N -0.616 119.955 120.570 0.002 0.000 3.108 37 I HA 0.686 4.856 4.170 -0.000 0.000 0.312 37 I C -1.037 175.081 176.117 0.002 0.000 1.095 37 I CA -1.158 60.143 61.300 0.002 0.000 1.000 37 I CB 2.098 40.099 38.000 0.003 0.000 1.229 37 I HN 0.348 nan 8.210 nan 0.000 0.454 38 R N 2.380 122.881 120.500 0.001 0.000 2.561 38 R HA 0.545 4.885 4.340 -0.000 0.000 0.297 38 R C -1.384 174.916 176.300 -0.001 0.000 0.969 38 R CA -0.863 55.237 56.100 0.000 0.000 0.879 38 R CB 2.184 32.484 30.300 -0.000 0.000 1.178 38 R HN 0.684 nan 8.270 nan 0.000 0.445 39 K N 0.683 121.083 120.400 -0.000 0.000 2.182 39 K HA 0.686 5.006 4.320 -0.000 0.000 0.262 39 K C -0.055 176.544 176.600 -0.001 0.000 0.957 39 K CA -0.484 55.803 56.287 -0.001 0.000 0.842 39 K CB 2.040 34.541 32.500 0.001 0.000 1.099 39 K HN 0.797 nan 8.250 nan 0.000 0.438 40 G N 0.897 109.695 108.800 -0.004 0.000 2.692 40 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 40 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 40 G C 0.486 175.382 174.900 -0.005 0.000 1.243 40 G CA -0.489 44.609 45.100 -0.004 0.000 0.782 40 G HN 0.506 nan 8.290 nan 0.000 0.625 41 T N 0.731 115.282 114.554 -0.004 0.000 2.788 41 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 41 T C 2.193 176.918 174.700 0.042 0.000 1.044 41 T CA 1.749 63.854 62.100 0.009 0.000 1.139 41 T CB -0.263 68.624 68.868 0.033 0.000 0.867 41 T HN 0.694 nan 8.240 nan 0.000 0.454 42 N N 0.430 119.148 118.700 0.029 0.000 2.025 42 N HA -0.180 4.560 4.740 -0.000 0.000 0.194 42 N C 1.811 177.334 175.510 0.021 0.000 1.044 42 N CA 1.138 54.203 53.050 0.025 0.000 0.851 42 N CB 0.104 38.596 38.487 0.008 0.000 1.036 42 N HN 0.222 nan 8.380 nan 0.000 0.422 43 E N 0.159 120.366 120.200 0.011 0.000 2.072 43 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 43 E C 2.067 178.670 176.600 0.006 0.000 0.985 43 E CA 1.060 57.464 56.400 0.007 0.000 0.801 43 E CB -0.793 28.909 29.700 0.003 0.000 0.750 43 E HN 0.440 nan 8.360 nan 0.000 0.452 44 T N 1.082 115.636 114.554 0.001 0.000 2.684 44 T HA -0.134 4.216 4.350 -0.000 0.000 0.267 44 T C 1.960 176.656 174.700 -0.007 0.000 1.036 44 T CA 1.995 64.089 62.100 -0.011 0.000 1.148 44 T CB -0.465 68.383 68.868 -0.033 0.000 0.863 44 T HN 0.199 nan 8.240 nan 0.000 0.436 45 T N 2.103 116.668 114.554 0.019 0.000 2.708 45 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 45 T C 2.034 176.754 174.700 0.035 0.000 1.037 45 T CA 1.176 63.307 62.100 0.052 0.000 1.146 45 T CB -0.217 68.755 68.868 0.174 0.000 0.865 45 T HN 0.456 nan 8.240 nan 0.000 0.435 46 K N 1.280 121.696 120.400 0.027 0.000 2.032 46 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 46 K C 2.694 179.300 176.600 0.011 0.000 1.048 46 K CA 1.318 57.615 56.287 0.016 0.000 0.927 46 K CB -0.367 32.139 32.500 0.011 0.000 0.712 46 K HN 0.295 nan 8.250 nan 0.000 0.441 47 A N 1.101 123.926 122.820 0.007 0.000 1.940 47 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 47 A C 2.410 179.997 177.584 0.006 0.000 1.176 47 A CA 1.504 53.544 52.037 0.005 0.000 0.631 47 A CB -0.651 18.351 19.000 0.002 0.000 0.814 47 A HN 0.085 nan 8.150 nan 0.000 0.446 48 V N -0.027 119.889 119.914 0.004 0.000 2.307 48 V HA -0.250 3.869 4.120 -0.000 0.000 0.245 48 V C 2.400 178.500 176.094 0.010 0.000 1.045 48 V CA 2.241 64.543 62.300 0.004 0.000 1.024 48 V CB -0.840 30.977 31.823 -0.010 0.000 0.651 48 V HN 0.644 nan 8.190 nan 0.000 0.449 49 E N -0.025 120.183 120.200 0.014 0.000 2.110 49 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 49 E C 2.274 178.881 176.600 0.012 0.000 0.988 49 E CA 1.094 57.503 56.400 0.016 0.000 0.804 49 E CB -0.166 29.545 29.700 0.018 0.000 0.745 49 E HN 0.517 nan 8.360 nan 0.000 0.458 50 R N -0.430 120.076 120.500 0.010 0.000 2.313 50 R HA 0.049 4.389 4.340 -0.000 0.000 0.199 50 R C 1.070 177.375 176.300 0.008 0.000 0.958 50 R CA 0.468 56.573 56.100 0.008 0.000 1.047 50 R CB 0.277 30.581 30.300 0.007 0.000 0.955 50 R HN 0.231 nan 8.270 nan 0.000 0.481 51 G N 1.344 110.149 108.800 0.010 0.000 2.179 51 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 51 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 51 G C 0.572 175.477 174.900 0.009 0.000 1.010 51 G CA 0.573 45.679 45.100 0.010 0.000 0.736 51 G HN 0.443 nan 8.290 nan 0.000 0.513 52 Q N -0.487 119.317 119.800 0.008 0.000 2.297 52 Q HA 0.463 4.803 4.340 -0.000 0.000 0.203 52 Q C 1.764 177.768 176.000 0.007 0.000 0.931 52 Q CA 0.603 56.410 55.803 0.006 0.000 0.885 52 Q CB 0.310 29.051 28.738 0.005 0.000 0.991 52 Q HN 0.885 nan 8.270 nan 0.000 0.498 53 A N 1.488 124.312 122.820 0.007 0.000 2.488 53 A HA 0.062 4.382 4.320 -0.000 0.000 0.249 53 A C 0.680 178.271 177.584 0.012 0.000 1.083 53 A CA -0.079 51.963 52.037 0.008 0.000 0.768 53 A CB 0.378 19.382 19.000 0.007 0.000 1.017 53 A HN 0.017 nan 8.150 nan 0.000 0.496 54 K N 0.629 121.035 120.400 0.010 0.000 2.308 54 K HA 0.248 4.568 4.320 -0.000 0.000 0.197 54 K C -0.362 176.246 176.600 0.013 0.000 1.049 54 K CA 0.468 56.761 56.287 0.010 0.000 0.991 54 K CB -0.047 32.456 32.500 0.006 0.000 0.836 54 K HN 0.584 nan 8.250 nan 0.000 0.500 55 L N -0.135 121.097 121.223 0.015 0.000 2.549 55 L HA 0.327 4.667 4.340 -0.000 0.000 0.259 55 L C -1.796 175.086 176.870 0.021 0.000 0.934 55 L CA -0.665 54.187 54.840 0.020 0.000 0.865 55 L CB 2.282 44.348 42.059 0.011 0.000 1.352 55 L HN -0.278 nan 8.230 nan 0.000 0.410 56 V N 5.331 125.267 119.914 0.037 0.000 2.495 56 V HA 0.589 4.709 4.120 -0.000 0.000 0.298 56 V C -0.546 175.551 176.094 0.005 0.000 1.031 56 V CA -0.370 61.939 62.300 0.016 0.000 0.871 56 V CB 1.707 33.536 31.823 0.010 0.000 0.988 56 V HN 0.565 nan 8.190 nan 0.000 0.432 57 I N 5.982 126.543 120.570 -0.015 0.000 2.378 57 I HA 0.522 4.692 4.170 -0.000 0.000 0.291 57 I C -0.304 175.797 176.117 -0.027 0.000 0.992 57 I CA -0.031 61.260 61.300 -0.016 0.000 1.154 57 I CB 1.565 39.569 38.000 0.007 0.000 1.315 57 I HN 0.382 nan 8.210 nan 0.000 0.448 58 I N 5.198 125.749 120.570 -0.031 0.000 2.436 58 I HA 0.644 4.813 4.170 -0.000 0.000 0.289 58 I C 0.223 176.458 176.117 0.198 0.000 1.010 58 I CA -0.884 60.437 61.300 0.034 0.000 1.098 58 I CB 1.825 39.816 38.000 -0.015 0.000 1.266 58 I HN 0.642 nan 8.210 nan 0.000 0.434 59 A N 4.864 127.781 122.820 0.163 0.000 2.407 59 A HA 0.272 4.592 4.320 -0.000 0.000 0.248 59 A C 0.711 178.487 177.584 0.320 0.000 1.082 59 A CA -0.153 51.998 52.037 0.190 0.000 0.785 59 A CB 0.219 19.287 19.000 0.115 0.000 1.020 59 A HN 0.865 nan 8.150 nan 0.000 0.489 60 E N 0.255 120.599 120.200 0.240 0.000 2.479 60 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 60 E C -0.521 176.164 176.600 0.143 0.000 1.049 60 E CA 0.437 56.941 56.400 0.172 0.000 0.870 60 E CB 0.234 29.944 29.700 0.016 0.000 0.944 60 E HN 0.770 nan 8.360 nan 0.000 0.492 61 D N 0.449 120.948 120.400 0.165 0.000 2.891 61 D HA 0.062 4.702 4.640 -0.000 0.000 0.312 61 D C -0.300 176.081 176.300 0.135 0.000 1.354 61 D CA -0.401 53.670 54.000 0.119 0.000 0.838 61 D CB 0.043 40.885 40.800 0.070 0.000 1.117 61 D HN -0.210 nan 8.370 nan 0.000 0.473 62 V N 1.858 121.901 119.914 0.214 0.000 2.407 62 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 62 V C -0.093 176.082 176.094 0.135 0.000 1.037 62 V CA -0.475 61.902 62.300 0.128 0.000 0.900 62 V CB 1.498 33.339 31.823 0.031 0.000 0.983 62 V HN 0.359 nan 8.190 nan 0.000 0.459 63 D N 5.024 125.470 120.400 0.076 0.000 2.879 63 D HA 0.487 5.127 4.640 -0.000 0.000 0.236 63 D C -2.762 173.560 176.300 0.036 0.000 1.171 63 D CA -1.452 52.587 54.000 0.065 0.000 0.868 63 D CB 2.497 43.330 40.800 0.055 0.000 1.598 63 D HN 0.366 nan 8.370 nan 0.000 0.497 64 P HA 0.197 nan 4.420 nan 0.000 0.274 64 P C 0.475 177.807 177.300 0.052 0.000 1.237 64 P CA -0.296 62.829 63.100 0.041 0.000 0.793 64 P CB 1.753 33.468 31.700 0.026 0.000 0.977 65 E N 0.295 120.550 120.200 0.092 0.000 2.209 65 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 65 E C 1.672 178.290 176.600 0.030 0.000 0.993 65 E CA 1.306 57.785 56.400 0.132 0.000 0.819 65 E CB 0.057 29.898 29.700 0.235 0.000 0.745 65 E HN 0.667 nan 8.360 nan 0.000 0.477 66 E N 0.994 121.212 120.200 0.030 0.000 2.267 66 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 66 E C 1.915 178.524 176.600 0.016 0.000 0.998 66 E CA 0.783 57.196 56.400 0.022 0.000 0.830 66 E CB -0.359 29.348 29.700 0.013 0.000 0.751 66 E HN 0.338 nan 8.360 nan 0.000 0.491 67 I N 1.351 121.911 120.570 -0.017 0.000 2.361 67 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 67 I C 2.146 178.255 176.117 -0.015 0.000 1.133 67 I CA 1.437 62.727 61.300 -0.017 0.000 1.413 67 I CB 0.046 38.023 38.000 -0.038 0.000 1.073 67 I HN 0.248 nan 8.210 nan 0.000 0.424 68 V N -4.166 115.648 119.914 -0.167 0.000 3.411 68 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 68 V C 2.015 177.903 176.094 -0.343 0.000 1.543 68 V CA 0.324 62.436 62.300 -0.313 0.000 1.028 68 V CB -0.068 31.450 31.823 -0.507 0.000 0.840 68 V HN 0.120 nan 8.190 nan 0.000 0.435 69 A N 1.985 124.697 122.820 -0.180 0.000 2.084 69 A HA -0.247 4.073 4.320 -0.000 0.000 0.221 69 A C 2.096 179.677 177.584 -0.005 0.000 1.161 69 A CA 2.244 54.261 52.037 -0.033 0.000 0.653 69 A CB -1.017 18.025 19.000 0.070 0.000 0.802 69 A HN 0.983 nan 8.150 nan 0.000 0.457 70 H N -1.214 117.808 119.070 -0.080 0.000 2.535 70 H HA 0.153 4.709 4.556 -0.000 0.000 0.273 70 H C 1.772 177.041 175.328 -0.098 0.000 0.983 70 H CA 0.840 56.848 56.048 -0.067 0.000 1.238 70 H CB -0.710 29.018 29.762 -0.056 0.000 1.412 70 H HN 0.434 nan 8.280 nan 0.000 0.562 71 L N 0.835 121.633 121.223 -0.708 0.000 1.970 71 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 71 L C -0.205 176.393 176.870 -0.454 0.000 1.071 71 L CA 1.576 56.071 54.840 -0.575 0.000 0.751 71 L CB -1.439 40.297 42.059 -0.539 0.000 0.889 71 L HN 0.295 nan 8.230 nan 0.000 0.432 72 P HA -0.136 nan 4.420 nan 0.000 0.215 72 P C -1.367 175.750 177.300 -0.305 0.000 1.157 72 P CA 1.751 64.438 63.100 -0.688 0.000 0.874 72 P CB -0.940 30.552 31.700 -0.345 0.000 0.790 73 P HA -0.134 nan 4.420 nan 0.000 0.216 73 P C 1.627 178.915 177.300 -0.021 0.000 1.153 73 P CA 0.873 63.961 63.100 -0.021 0.000 0.848 73 P CB -0.411 31.297 31.700 0.012 0.000 0.787 74 L N -0.655 120.535 121.223 -0.054 0.000 2.056 74 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 74 L C 2.152 179.007 176.870 -0.025 0.000 1.078 74 L CA 1.939 56.764 54.840 -0.025 0.000 0.749 74 L CB -1.295 40.751 42.059 -0.021 0.000 0.901 74 L HN -0.011 nan 8.230 nan 0.000 0.433 75 C N -0.167 119.088 119.300 -0.076 0.000 2.432 75 C HA -0.154 4.306 4.460 -0.000 0.000 0.277 75 C C 2.596 177.647 174.990 0.100 0.000 1.249 75 C CA 1.057 60.080 59.018 0.007 0.000 1.725 75 C CB -0.959 26.779 27.740 -0.003 0.000 2.028 75 C HN 0.586 nan 8.230 nan 0.000 0.477 76 E N 0.277 120.552 120.200 0.125 0.000 2.110 76 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 76 E C 2.168 178.822 176.600 0.089 0.000 0.988 76 E CA 1.048 57.542 56.400 0.156 0.000 0.804 76 E CB -0.243 29.566 29.700 0.181 0.000 0.745 76 E HN 0.691 nan 8.360 nan 0.000 0.458 77 E N 0.852 121.088 120.200 0.060 0.000 2.077 77 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 77 E C 1.229 177.853 176.600 0.040 0.000 0.989 77 E CA 0.907 57.334 56.400 0.045 0.000 0.800 77 E CB 0.271 29.991 29.700 0.034 0.000 0.746 77 E HN -0.063 nan 8.360 nan 0.000 0.452 78 K N 0.746 121.170 120.400 0.039 0.000 2.458 78 K HA 0.010 4.330 4.320 -0.000 0.000 0.194 78 K C -0.099 176.525 176.600 0.041 0.000 1.024 78 K CA 0.176 56.484 56.287 0.034 0.000 1.108 78 K CB 0.386 32.903 32.500 0.027 0.000 0.846 78 K HN 0.128 nan 8.250 nan 0.000 0.518 79 E N 0.241 120.473 120.200 0.054 0.000 2.476 79 E HA -0.225 4.125 4.350 -0.000 0.000 0.251 79 E C -0.413 176.221 176.600 0.056 0.000 1.130 79 E CA 0.631 57.063 56.400 0.054 0.000 0.736 79 E CB -2.018 27.703 29.700 0.035 0.000 1.298 79 E HN 0.407 nan 8.360 nan 0.000 0.400 80 I N 0.926 121.544 120.570 0.079 0.000 2.354 80 I HA 0.234 4.404 4.170 -0.000 0.000 0.292 80 I C -2.067 174.127 176.117 0.129 0.000 0.989 80 I CA -2.239 59.108 61.300 0.078 0.000 1.188 80 I CB 1.413 39.450 38.000 0.060 0.000 1.342 80 I HN -0.271 nan 8.210 nan 0.000 0.457 81 P HA 0.058 nan 4.420 nan 0.000 0.268 81 P C -1.524 175.842 177.300 0.111 0.000 1.204 81 P CA 0.346 63.472 63.100 0.042 0.000 0.768 81 P CB 0.163 31.860 31.700 -0.006 0.000 0.842 82 Y N 1.768 122.067 120.300 -0.001 0.000 2.534 82 Y HA 0.830 5.380 4.550 -0.000 0.000 0.345 82 Y C -1.276 174.593 175.900 -0.053 0.000 1.031 82 Y CA -1.487 56.568 58.100 -0.075 0.000 1.022 82 Y CB 1.338 39.709 38.460 -0.149 0.000 1.292 82 Y HN 0.296 nan 8.280 nan 0.000 0.459 83 I N 2.178 122.711 120.570 -0.061 0.000 3.095 83 I HA 0.584 4.754 4.170 -0.000 0.000 0.310 83 I C -1.845 174.155 176.117 -0.196 0.000 1.196 83 I CA -1.261 59.998 61.300 -0.068 0.000 0.985 83 I CB 2.403 40.432 38.000 0.048 0.000 1.250 83 I HN 0.788 nan 8.210 nan 0.000 0.446 84 Y N 4.201 124.536 120.300 0.057 0.000 2.487 84 Y HA 0.673 5.222 4.550 -0.000 0.000 0.337 84 Y C -0.209 175.715 175.900 0.040 0.000 1.076 84 Y CA -0.714 57.408 58.100 0.036 0.000 1.115 84 Y CB 1.881 40.320 38.460 -0.035 0.000 1.235 84 Y HN 0.318 nan 8.280 nan 0.000 0.468 85 V N -0.844 119.197 119.914 0.212 0.000 2.876 85 V HA 0.521 4.641 4.120 -0.000 0.000 0.312 85 V C -2.751 173.415 176.094 0.119 0.000 1.085 85 V CA -2.649 59.728 62.300 0.128 0.000 0.945 85 V CB 2.132 34.008 31.823 0.088 0.000 1.017 85 V HN 0.467 nan 8.190 nan 0.000 0.428 86 P HA -0.056 nan 4.420 nan 0.000 0.215 86 P C 0.607 177.945 177.300 0.063 0.000 1.157 86 P CA 1.511 64.648 63.100 0.061 0.000 0.868 86 P CB 0.219 31.945 31.700 0.042 0.000 0.788 87 S N -1.057 114.678 115.700 0.058 0.000 2.449 87 S HA 0.245 4.715 4.470 -0.000 0.000 0.310 87 S C 1.080 175.713 174.600 0.053 0.000 1.096 87 S CA -0.797 57.434 58.200 0.052 0.000 1.095 87 S CB 0.648 63.871 63.200 0.038 0.000 1.007 87 S HN 0.023 nan 8.310 nan 0.000 0.474 88 K N 4.325 124.758 120.400 0.055 0.000 2.217 88 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 88 K C 1.795 178.415 176.600 0.033 0.000 1.051 88 K CA 0.805 57.120 56.287 0.047 0.000 0.952 88 K CB -0.086 32.442 32.500 0.046 0.000 0.736 88 K HN 0.538 nan 8.250 nan 0.000 0.453 89 K N 1.549 121.968 120.400 0.031 0.000 2.025 89 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 89 K C 1.831 178.445 176.600 0.022 0.000 1.049 89 K CA 1.639 57.940 56.287 0.024 0.000 0.933 89 K CB 0.046 32.558 32.500 0.021 0.000 0.714 89 K HN 0.257 nan 8.250 nan 0.000 0.438 90 E N 0.547 120.763 120.200 0.026 0.000 2.110 90 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 90 E C 1.973 178.588 176.600 0.024 0.000 0.988 90 E CA 0.929 57.343 56.400 0.024 0.000 0.804 90 E CB -0.064 29.652 29.700 0.027 0.000 0.745 90 E HN 0.171 nan 8.360 nan 0.000 0.458 91 L N 0.679 121.919 121.223 0.029 0.000 2.046 91 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 91 L C 2.148 179.030 176.870 0.019 0.000 1.077 91 L CA 2.184 57.040 54.840 0.027 0.000 0.747 91 L CB -0.933 41.145 42.059 0.032 0.000 0.896 91 L HN 0.098 nan 8.230 nan 0.000 0.432 92 G N -1.086 107.725 108.800 0.018 0.000 2.446 92 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 92 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 92 G C 1.623 176.531 174.900 0.012 0.000 1.168 92 G CA 0.980 46.089 45.100 0.014 0.000 0.771 92 G HN 0.650 nan 8.290 nan 0.000 0.551 93 A N 1.352 124.180 122.820 0.014 0.000 1.865 93 A HA 0.148 4.468 4.320 -0.000 0.000 0.217 93 A C 2.862 180.453 177.584 0.011 0.000 1.191 93 A CA 2.682 54.726 52.037 0.012 0.000 0.623 93 A CB -1.023 17.984 19.000 0.013 0.000 0.826 93 A HN 0.945 nan 8.150 nan 0.000 0.444 94 A N -0.410 122.418 122.820 0.013 0.000 1.940 94 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 94 A C 2.322 179.912 177.584 0.010 0.000 1.176 94 A CA 2.012 54.057 52.037 0.012 0.000 0.631 94 A CB -0.865 18.144 19.000 0.015 0.000 0.814 94 A HN 1.206 nan 8.150 nan 0.000 0.446 95 A N -1.730 121.096 122.820 0.010 0.000 2.235 95 A HA 0.394 4.714 4.320 -0.000 0.000 0.208 95 A C 1.755 179.343 177.584 0.007 0.000 1.172 95 A CA 1.209 53.251 52.037 0.008 0.000 0.786 95 A CB -1.052 17.953 19.000 0.007 0.000 0.804 95 A HN 1.949 nan 8.150 nan 0.000 0.479 96 G N -0.481 108.323 108.800 0.007 0.000 2.147 96 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 96 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 96 G C 0.135 175.038 174.900 0.006 0.000 1.005 96 G CA 0.450 45.554 45.100 0.006 0.000 0.713 96 G HN 1.360 nan 8.290 nan 0.000 0.515 97 I N -4.802 115.772 120.570 0.006 0.000 3.067 97 I HA 0.898 5.068 4.170 -0.000 0.000 0.312 97 I C 0.924 177.045 176.117 0.007 0.000 1.073 97 I CA -1.290 60.014 61.300 0.006 0.000 1.016 97 I CB 1.581 39.584 38.000 0.006 0.000 1.227 97 I HN -0.162 nan 8.210 nan 0.000 0.456 98 E N 1.259 121.462 120.200 0.006 0.000 2.230 98 E HA 0.058 4.408 4.350 -0.000 0.000 0.192 98 E C 0.505 177.109 176.600 0.008 0.000 0.987 98 E CA 0.704 57.108 56.400 0.007 0.000 0.841 98 E CB 0.114 29.818 29.700 0.006 0.000 0.783 98 E HN 0.562 nan 8.360 nan 0.000 0.481 99 V N -2.113 117.805 119.914 0.007 0.000 3.234 99 V HA 0.776 4.896 4.120 -0.000 0.000 0.317 99 V C 0.511 176.611 176.094 0.010 0.000 1.081 99 V CA -0.902 61.403 62.300 0.008 0.000 1.037 99 V CB 1.157 32.984 31.823 0.007 0.000 1.148 99 V HN 0.039 nan 8.190 nan 0.000 0.453 100 A N 0.589 123.416 122.820 0.012 0.000 2.346 100 A HA 0.801 5.121 4.320 -0.000 0.000 0.252 100 A C 0.315 177.906 177.584 0.012 0.000 1.089 100 A CA 0.034 52.080 52.037 0.014 0.000 0.797 100 A CB 0.199 19.210 19.000 0.018 0.000 1.047 100 A HN 2.288 nan 8.150 nan 0.000 0.494 101 A N -0.127 122.701 122.820 0.014 0.000 2.359 101 A HA 0.641 4.961 4.320 -0.000 0.000 0.303 101 A C 0.691 178.280 177.584 0.010 0.000 1.066 101 A CA 0.093 52.136 52.037 0.009 0.000 0.730 101 A CB 0.987 19.992 19.000 0.008 0.000 1.211 101 A HN 1.940 nan 8.150 nan 0.000 0.439 102 A N 1.792 124.612 122.820 -0.001 0.000 1.968 102 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 102 A C 1.180 178.752 177.584 -0.021 0.000 1.169 102 A CA 1.716 53.746 52.037 -0.012 0.000 0.638 102 A CB -0.334 18.645 19.000 -0.036 0.000 0.812 102 A HN 2.023 nan 8.150 nan 0.000 0.446 103 S N -3.024 112.661 115.700 -0.025 0.000 2.588 103 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 103 S C -1.170 173.418 174.600 -0.021 0.000 1.157 103 S CA -0.514 57.666 58.200 -0.033 0.000 0.824 103 S CB 1.592 64.746 63.200 -0.076 0.000 1.126 103 S HN 0.532 nan 8.310 nan 0.000 0.464 104 V N 0.213 120.115 119.914 -0.019 0.000 3.049 104 V HA 0.918 5.038 4.120 -0.000 0.000 0.309 104 V C -0.495 175.591 176.094 -0.012 0.000 1.148 104 V CA -0.367 61.926 62.300 -0.010 0.000 0.990 104 V CB 1.990 33.812 31.823 -0.001 0.000 1.039 104 V HN 1.496 nan 8.190 nan 0.000 0.430 105 A N 3.880 126.695 122.820 -0.008 0.000 2.343 105 A HA 0.880 5.200 4.320 -0.000 0.000 0.316 105 A C -0.925 176.659 177.584 -0.000 0.000 1.104 105 A CA -0.501 51.533 52.037 -0.005 0.000 0.768 105 A CB 0.918 19.914 19.000 -0.006 0.000 1.213 105 A HN 0.743 nan 8.150 nan 0.000 0.456 106 I N 4.273 124.845 120.570 0.003 0.000 2.304 106 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 106 I C 0.384 176.503 176.117 0.004 0.000 1.018 106 I CA -0.470 60.832 61.300 0.003 0.000 1.260 106 I CB 1.074 39.076 38.000 0.004 0.000 1.390 106 I HN 0.610 nan 8.210 nan 0.000 0.475 107 I N 3.868 124.440 120.570 0.003 0.000 2.556 107 I HA 0.114 4.284 4.170 -0.000 0.000 0.251 107 I C 0.749 176.868 176.117 0.003 0.000 1.105 107 I CA 1.136 62.438 61.300 0.003 0.000 1.436 107 I CB -0.398 37.604 38.000 0.003 0.000 1.139 107 I HN 0.494 nan 8.210 nan 0.000 0.438 108 E N 1.953 122.155 120.200 0.003 0.000 2.255 108 E HA 0.243 4.593 4.350 -0.000 0.000 0.256 108 E C -1.860 174.742 176.600 0.002 0.000 0.887 108 E CA -1.689 54.712 56.400 0.002 0.000 0.782 108 E CB 2.568 32.270 29.700 0.002 0.000 1.214 108 E HN 0.026 nan 8.360 nan 0.000 0.417 109 P HA -0.136 nan 4.420 nan 0.000 0.222 109 P C 0.959 178.259 177.300 0.001 0.000 1.147 109 P CA 1.354 64.455 63.100 0.002 0.000 0.790 109 P CB 0.689 32.390 31.700 0.001 0.000 0.780 110 G N 1.647 110.448 108.800 0.001 0.000 2.629 110 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.313 110 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.313 110 G C 0.977 175.878 174.900 0.000 0.000 1.217 110 G CA 0.790 45.891 45.100 0.001 0.000 0.994 110 G HN 0.285 nan 8.290 nan 0.000 0.549 111 K N 1.414 121.814 120.400 0.001 0.000 2.504 111 K HA 0.353 4.673 4.320 -0.000 0.000 0.195 111 K C 2.298 178.898 176.600 0.000 0.000 1.036 111 K CA 0.893 57.180 56.287 0.000 0.000 0.984 111 K CB -0.073 32.428 32.500 0.001 0.000 0.788 111 K HN 0.615 nan 8.250 nan 0.000 0.488 112 A N 0.731 123.551 122.820 0.000 0.000 2.337 112 A HA 0.072 4.392 4.320 -0.000 0.000 0.227 112 A C 1.632 179.215 177.584 -0.001 0.000 1.259 112 A CA -0.059 51.978 52.037 0.000 0.000 0.870 112 A CB -0.150 18.851 19.000 0.001 0.000 0.927 112 A HN 0.097 nan 8.150 nan 0.000 0.497 113 R N 1.187 121.686 120.500 -0.001 0.000 2.143 113 R HA -0.206 4.134 4.340 -0.000 0.000 0.239 113 R C 1.252 177.550 176.300 -0.004 0.000 1.126 113 R CA 2.607 58.706 56.100 -0.002 0.000 0.927 113 R CB -0.388 29.911 30.300 -0.002 0.000 0.860 113 R HN 0.476 nan 8.270 nan 0.000 0.433 114 D N -0.195 120.202 120.400 -0.004 0.000 2.117 114 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 114 D C 1.875 178.171 176.300 -0.007 0.000 0.987 114 D CA 1.145 55.141 54.000 -0.006 0.000 0.829 114 D CB -0.321 40.476 40.800 -0.006 0.000 0.961 114 D HN 0.191 nan 8.370 nan 0.000 0.460 115 L N 0.771 121.991 121.223 -0.005 0.000 2.046 115 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 115 L C 2.259 179.126 176.870 -0.006 0.000 1.077 115 L CA 1.260 56.097 54.840 -0.005 0.000 0.747 115 L CB -0.428 41.630 42.059 -0.002 0.000 0.896 115 L HN -0.145 nan 8.230 nan 0.000 0.432 116 V N -0.289 119.623 119.914 -0.005 0.000 2.343 116 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 116 V C 2.475 178.563 176.094 -0.010 0.000 1.051 116 V CA 2.022 64.319 62.300 -0.005 0.000 1.036 116 V CB -0.610 31.212 31.823 -0.003 0.000 0.654 116 V HN 0.511 nan 8.190 nan 0.000 0.451 117 E N -0.341 119.853 120.200 -0.011 0.000 2.150 117 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 117 E C 2.248 178.836 176.600 -0.020 0.000 0.985 117 E CA 1.248 57.639 56.400 -0.014 0.000 0.814 117 E CB -0.074 29.618 29.700 -0.012 0.000 0.752 117 E HN 0.699 nan 8.360 nan 0.000 0.466 118 E N 0.960 121.149 120.200 -0.018 0.000 2.047 118 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 118 E C 2.092 178.675 176.600 -0.028 0.000 0.987 118 E CA 0.821 57.208 56.400 -0.022 0.000 0.799 118 E CB -0.003 29.687 29.700 -0.017 0.000 0.752 118 E HN 0.208 nan 8.360 nan 0.000 0.449 119 I N 1.201 121.757 120.570 -0.022 0.000 2.127 119 I HA -0.297 3.872 4.170 -0.000 0.000 0.241 119 I C 2.672 178.763 176.117 -0.042 0.000 1.075 119 I CA 1.200 62.485 61.300 -0.025 0.000 1.334 119 I CB -0.444 37.549 38.000 -0.011 0.000 1.040 119 I HN 0.199 nan 8.210 nan 0.000 0.405 120 A N 0.443 123.240 122.820 -0.039 0.000 1.908 120 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 120 A C 2.404 179.946 177.584 -0.069 0.000 1.181 120 A CA 1.833 53.839 52.037 -0.052 0.000 0.627 120 A CB -0.635 18.345 19.000 -0.033 0.000 0.818 120 A HN 0.424 nan 8.150 nan 0.000 0.445 121 M N -0.293 119.273 119.600 -0.057 0.000 2.132 121 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 121 M C 1.812 178.063 176.300 -0.083 0.000 1.065 121 M CA 1.884 57.147 55.300 -0.062 0.000 1.122 121 M CB -0.620 31.953 32.600 -0.046 0.000 1.365 121 M HN 0.429 nan 8.290 nan 0.000 0.411 122 K N -0.630 119.721 120.400 -0.082 0.000 2.057 122 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 122 K C 1.889 178.394 176.600 -0.159 0.000 1.050 122 K CA 1.325 57.553 56.287 -0.099 0.000 0.935 122 K CB -0.259 32.198 32.500 -0.073 0.000 0.715 122 K HN 0.212 nan 8.250 nan 0.000 0.439 123 V N 1.499 121.309 119.914 -0.173 0.000 2.392 123 V HA -0.255 3.865 4.120 -0.000 0.000 0.249 123 V C 2.368 178.245 176.094 -0.362 0.000 1.059 123 V CA 1.717 63.836 62.300 -0.301 0.000 1.051 123 V CB -0.509 31.177 31.823 -0.227 0.000 0.658 123 V HN 0.289 nan 8.190 nan 0.000 0.455 124 R N -0.001 120.364 120.500 -0.226 0.000 2.105 124 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 124 R C 2.312 178.499 176.300 -0.188 0.000 1.135 124 R CA 1.600 57.590 56.100 -0.183 0.000 0.967 124 R CB -0.143 30.089 30.300 -0.113 0.000 0.861 124 R HN 0.543 nan 8.270 nan 0.000 0.442 125 E N 0.291 120.384 120.200 -0.179 0.000 2.015 125 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 125 E C 2.039 178.512 176.600 -0.211 0.000 0.991 125 E CA 0.974 57.280 56.400 -0.157 0.000 0.802 125 E CB -0.308 29.316 29.700 -0.127 0.000 0.759 125 E HN 0.205 nan 8.360 nan 0.000 0.447 126 L N 0.919 121.959 121.223 -0.304 0.000 1.997 126 L HA -0.201 4.139 4.340 -0.000 0.000 0.216 126 L C 2.578 179.178 176.870 -0.450 0.000 1.074 126 L CA 1.728 56.322 54.840 -0.411 0.000 0.763 126 L CB -0.936 40.747 42.059 -0.627 0.000 0.890 126 L HN 0.169 nan 8.230 nan 0.000 0.434 127 M N -1.088 118.166 119.600 -0.576 0.000 2.521 127 M HA -0.181 4.299 4.480 -0.000 0.000 0.260 127 M C 0.867 177.086 176.300 -0.134 0.000 1.068 127 M CA 1.037 56.126 55.300 -0.352 0.000 1.060 127 M CB -0.466 31.962 32.600 -0.287 0.000 1.398 127 M HN 0.180 nan 8.290 nan 0.000 0.473 128 K N 0.000 120.318 120.400 -0.137 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 128 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 128 K CB 0.000 32.457 32.500 -0.072 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543