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 2e5y_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTIHVSVVT PDGPVYEDDV EMVSVKAKSG ELGILPGHIP LVAPLEISAA DATA SEQUENCE RLKKGGKTQY IAVSGGFLEV RPDKVTILAQ AAERAEDIDV LRAKAAKERA DATA SEQUENCE ERRLQSQQDD IDFKRAELAL KRAMNRLSVA EMK 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 K N 2.025 122.431 120.400 0.010 0.000 2.237 2 K HA 0.555 4.874 4.320 -0.003 0.000 0.270 2 K C 0.187 176.797 176.600 0.017 0.000 1.015 2 K CA 0.139 56.434 56.287 0.013 0.000 0.949 2 K CB 1.372 33.881 32.500 0.015 0.000 0.976 2 K HN 0.668 nan 8.250 nan 0.000 0.472 3 T N -1.115 113.450 114.554 0.019 0.000 2.916 3 T HA 0.642 4.991 4.350 -0.003 0.000 0.292 3 T C -0.311 174.412 174.700 0.038 0.000 1.064 3 T CA -0.917 61.199 62.100 0.027 0.000 1.011 3 T CB 1.403 70.285 68.868 0.023 0.000 1.152 3 T HN 0.511 nan 8.240 nan 0.000 0.510 4 I N 0.602 121.203 120.570 0.052 0.000 2.509 4 I HA 0.377 4.545 4.170 -0.003 0.000 0.293 4 I C -0.151 176.038 176.117 0.120 0.000 1.020 4 I CA -1.015 60.329 61.300 0.073 0.000 1.088 4 I CB 1.658 39.691 38.000 0.054 0.000 1.267 4 I HN 0.923 nan 8.210 nan 0.000 0.430 5 H N 6.963 126.038 119.070 0.008 0.000 3.017 5 H HA 0.315 4.869 4.556 -0.003 0.000 0.276 5 H C -1.205 174.131 175.328 0.012 0.000 1.062 5 H CA -0.328 55.723 56.048 0.005 0.000 1.486 5 H CB 1.006 30.768 29.762 0.001 0.000 1.507 5 H HN 0.457 nan 8.280 nan 0.000 0.508 6 V N 4.819 124.757 119.914 0.040 0.000 2.581 6 V HA 0.387 4.505 4.120 -0.003 0.000 0.303 6 V C -0.740 175.296 176.094 -0.097 0.000 1.041 6 V CA -0.284 61.991 62.300 -0.042 0.000 0.907 6 V CB 1.927 33.778 31.823 0.046 0.000 0.994 6 V HN 0.786 nan 8.190 nan 0.000 0.442 7 S N 5.192 120.826 115.700 -0.110 0.000 2.538 7 S HA 0.770 5.238 4.470 -0.003 0.000 0.288 7 S C -1.344 173.259 174.600 0.006 0.000 1.108 7 S CA -0.545 57.611 58.200 -0.073 0.000 0.971 7 S CB 1.762 64.867 63.200 -0.159 0.000 1.041 7 S HN 0.812 nan 8.310 nan 0.000 0.483 8 V N 4.753 124.706 119.914 0.065 0.000 2.409 8 V HA 0.629 4.747 4.120 -0.003 0.000 0.291 8 V C -0.582 175.543 176.094 0.052 0.000 1.020 8 V CA -0.597 61.741 62.300 0.064 0.000 0.848 8 V CB 1.419 33.298 31.823 0.094 0.000 0.990 8 V HN 0.771 nan 8.190 nan 0.000 0.430 9 V N 4.077 124.011 119.914 0.034 0.000 2.604 9 V HA 0.725 4.844 4.120 -0.003 0.000 0.305 9 V C 0.281 176.394 176.094 0.031 0.000 1.043 9 V CA -0.327 61.990 62.300 0.028 0.000 0.888 9 V CB 2.307 34.139 31.823 0.016 0.000 0.995 9 V HN 1.026 nan 8.190 nan 0.000 0.429 10 T N 1.688 116.259 114.554 0.029 0.000 2.905 10 T HA 0.529 4.877 4.350 -0.003 0.000 0.283 10 T C -2.250 172.464 174.700 0.023 0.000 1.031 10 T CA -2.151 59.966 62.100 0.028 0.000 1.002 10 T CB 1.980 70.864 68.868 0.026 0.000 1.200 10 T HN 0.362 nan 8.240 nan 0.000 0.560 11 P HA 0.039 nan 4.420 nan 0.000 0.226 11 P C 0.541 177.850 177.300 0.015 0.000 1.146 11 P CA 0.743 63.854 63.100 0.018 0.000 0.773 11 P CB 0.004 31.715 31.700 0.018 0.000 0.772 12 D N -1.234 119.175 120.400 0.016 0.000 2.349 12 D HA 0.185 4.823 4.640 -0.003 0.000 0.215 12 D C 1.375 177.684 176.300 0.015 0.000 1.016 12 D CA 0.861 54.870 54.000 0.015 0.000 0.870 12 D CB 0.407 41.217 40.800 0.015 0.000 0.917 12 D HN 0.147 nan 8.370 nan 0.000 0.524 13 G N 1.014 109.823 108.800 0.016 0.000 2.373 13 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.634 13 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.634 13 G C -2.895 172.017 174.900 0.021 0.000 1.267 13 G CA -1.200 43.910 45.100 0.015 0.000 1.008 13 G HN -0.150 nan 8.290 nan 0.000 0.497 14 P HA 0.306 nan 4.420 nan 0.000 0.267 14 P C 1.090 178.415 177.300 0.042 0.000 1.209 14 P CA 0.612 63.728 63.100 0.026 0.000 0.763 14 P CB 1.063 32.770 31.700 0.012 0.000 0.816 15 V N 1.072 121.028 119.914 0.069 0.000 3.661 15 V HA 0.376 4.495 4.120 -0.003 0.000 0.271 15 V C -0.226 175.984 176.094 0.194 0.000 1.315 15 V CA 0.342 62.702 62.300 0.100 0.000 1.072 15 V CB -0.864 31.011 31.823 0.087 0.000 0.830 15 V HN 0.396 nan 8.190 nan 0.000 0.443 16 Y N 0.220 120.521 120.300 0.003 0.000 2.465 16 Y HA 0.623 5.172 4.550 -0.003 0.000 0.323 16 Y C -1.109 174.792 175.900 0.002 0.000 1.191 16 Y CA -0.889 57.214 58.100 0.005 0.000 1.082 16 Y CB 1.575 40.037 38.460 0.002 0.000 1.334 16 Y HN 0.335 nan 8.280 nan 0.000 0.449 17 E N 4.392 124.321 120.200 -0.451 0.000 2.321 17 E HA 0.505 4.853 4.350 -0.003 0.000 0.278 17 E C -2.221 174.182 176.600 -0.328 0.000 0.902 17 E CA -0.513 55.750 56.400 -0.229 0.000 0.758 17 E CB 1.973 31.624 29.700 -0.082 0.000 1.213 17 E HN 0.640 nan 8.360 nan 0.000 0.426 18 D N 1.900 122.248 120.400 -0.087 0.000 2.710 18 D HA 0.262 4.901 4.640 -0.003 0.000 0.276 18 D C -1.943 174.425 176.300 0.112 0.000 1.267 18 D CA -0.388 53.593 54.000 -0.032 0.000 0.772 18 D CB 1.747 42.502 40.800 -0.075 0.000 1.299 18 D HN 0.402 nan 8.370 nan 0.000 0.421 19 D N 0.617 121.058 120.400 0.069 0.000 2.381 19 D HA 0.526 5.164 4.640 -0.003 0.000 0.235 19 D C -0.297 176.038 176.300 0.058 0.000 1.068 19 D CA -0.446 53.598 54.000 0.073 0.000 0.832 19 D CB 1.722 42.532 40.800 0.016 0.000 1.101 19 D HN 0.263 nan 8.370 nan 0.000 0.515 20 V N -0.397 119.555 119.914 0.064 0.000 3.126 20 V HA 0.480 4.598 4.120 -0.003 0.000 0.314 20 V C 0.561 176.675 176.094 0.033 0.000 1.138 20 V CA -0.695 61.635 62.300 0.049 0.000 1.034 20 V CB 2.120 33.978 31.823 0.058 0.000 1.075 20 V HN 0.418 nan 8.190 nan 0.000 0.442 21 E N 0.618 120.831 120.200 0.021 0.000 2.318 21 E HA 0.332 4.681 4.350 -0.003 0.000 0.193 21 E C 0.193 176.800 176.600 0.012 0.000 0.998 21 E CA 0.776 57.185 56.400 0.016 0.000 0.859 21 E CB 0.632 30.339 29.700 0.010 0.000 0.812 21 E HN 0.685 nan 8.360 nan 0.000 0.492 22 M N 0.314 119.915 119.600 0.003 0.000 2.426 22 M HA 0.238 4.716 4.480 -0.003 0.000 0.289 22 M C -2.209 174.076 176.300 -0.027 0.000 1.168 22 M CA -0.499 54.796 55.300 -0.009 0.000 0.933 22 M CB 2.179 34.771 32.600 -0.014 0.000 1.750 22 M HN -0.296 nan 8.290 nan 0.000 0.494 23 V N 2.776 122.669 119.914 -0.035 0.000 2.443 23 V HA 0.603 4.722 4.120 -0.003 0.000 0.293 23 V C -0.719 175.337 176.094 -0.064 0.000 1.021 23 V CA -0.533 61.734 62.300 -0.054 0.000 0.848 23 V CB 1.929 33.724 31.823 -0.047 0.000 0.998 23 V HN 0.877 nan 8.190 nan 0.000 0.424 24 S N 4.047 119.700 115.700 -0.078 0.000 2.454 24 S HA 0.839 5.308 4.470 -0.003 0.000 0.306 24 S C -0.324 174.236 174.600 -0.067 0.000 1.100 24 S CA -0.663 57.497 58.200 -0.067 0.000 1.087 24 S CB 1.848 65.011 63.200 -0.063 0.000 1.019 24 S HN 0.910 nan 8.310 nan 0.000 0.480 25 V N 0.569 120.451 119.914 -0.053 0.000 3.114 25 V HA 0.699 4.817 4.120 -0.003 0.000 0.308 25 V C -1.012 175.060 176.094 -0.036 0.000 1.168 25 V CA -1.225 61.047 62.300 -0.047 0.000 1.015 25 V CB 2.011 33.803 31.823 -0.052 0.000 1.050 25 V HN 0.784 nan 8.190 nan 0.000 0.433 26 K N 2.226 122.606 120.400 -0.034 0.000 2.299 26 K HA 0.791 5.110 4.320 -0.003 0.000 0.268 26 K C 0.015 176.590 176.600 -0.043 0.000 1.075 26 K CA -0.047 56.222 56.287 -0.030 0.000 0.936 26 K CB 0.919 33.406 32.500 -0.023 0.000 1.228 26 K HN 1.229 nan 8.250 nan 0.000 0.454 27 A N 3.552 126.348 122.820 -0.039 0.000 2.257 27 A HA 0.246 4.565 4.320 -0.003 0.000 0.289 27 A C 0.583 178.139 177.584 -0.046 0.000 1.095 27 A CA -0.393 51.615 52.037 -0.049 0.000 0.836 27 A CB 0.541 19.522 19.000 -0.031 0.000 1.111 27 A HN 0.888 nan 8.150 nan 0.000 0.497 28 K N 0.188 120.553 120.400 -0.058 0.000 2.280 28 K HA -0.119 4.199 4.320 -0.003 0.000 0.202 28 K C 1.961 178.546 176.600 -0.024 0.000 1.047 28 K CA 1.631 57.889 56.287 -0.047 0.000 0.942 28 K CB -0.073 32.392 32.500 -0.057 0.000 0.739 28 K HN 0.783 nan 8.250 nan 0.000 0.457 29 S N -0.637 115.054 115.700 -0.015 0.000 2.501 29 S HA 0.136 4.604 4.470 -0.003 0.000 0.220 29 S C 0.783 175.382 174.600 -0.001 0.000 0.997 29 S CA 0.292 58.490 58.200 -0.003 0.000 0.919 29 S CB 0.464 63.668 63.200 0.008 0.000 0.778 29 S HN 0.337 nan 8.310 nan 0.000 0.523 30 G N 0.147 108.943 108.800 -0.006 0.000 2.369 30 G HA2 0.292 4.250 3.960 -0.003 0.000 0.293 30 G HA3 0.292 4.250 3.960 -0.003 0.000 0.293 30 G C -1.822 173.074 174.900 -0.005 0.000 1.301 30 G CA -0.865 44.233 45.100 -0.003 0.000 0.913 30 G HN 0.214 nan 8.290 nan 0.000 0.540 31 E N -0.530 119.668 120.200 -0.003 0.000 2.384 31 E HA 0.525 4.874 4.350 -0.003 0.000 0.266 31 E C -0.002 176.598 176.600 -0.000 0.000 1.012 31 E CA 0.033 56.431 56.400 -0.005 0.000 0.901 31 E CB 0.505 30.204 29.700 -0.001 0.000 0.967 31 E HN 0.491 nan 8.360 nan 0.000 0.435 32 L N 3.116 124.332 121.223 -0.011 0.000 2.362 32 L HA 0.614 4.953 4.340 -0.003 0.000 0.275 32 L C 0.405 177.262 176.870 -0.021 0.000 0.998 32 L CA -1.203 53.632 54.840 -0.009 0.000 0.820 32 L CB 2.163 44.202 42.059 -0.033 0.000 1.270 32 L HN 0.610 nan 8.230 nan 0.000 0.415 33 G N 4.143 112.944 108.800 0.002 0.000 2.415 33 G HA2 0.571 4.529 3.960 -0.003 0.000 0.317 33 G HA3 0.571 4.529 3.960 -0.003 0.000 0.317 33 G C -0.480 174.425 174.900 0.008 0.000 1.152 33 G CA -0.318 44.780 45.100 -0.003 0.000 0.956 33 G HN 0.274 nan 8.290 nan 0.000 0.458 34 I N 3.361 123.905 120.570 -0.043 0.000 2.304 34 I HA 0.373 4.542 4.170 -0.003 0.000 0.291 34 I C 0.180 176.301 176.117 0.007 0.000 1.018 34 I CA -0.656 60.600 61.300 -0.072 0.000 1.260 34 I CB 0.872 38.764 38.000 -0.181 0.000 1.390 34 I HN 0.224 nan 8.210 nan 0.000 0.475 35 L N 7.601 128.870 121.223 0.076 0.000 2.313 35 L HA 0.555 4.893 4.340 -0.003 0.000 0.268 35 L C -2.185 174.732 176.870 0.080 0.000 1.010 35 L CA -1.922 52.957 54.840 0.064 0.000 0.814 35 L CB 1.392 43.487 42.059 0.062 0.000 1.304 35 L HN 0.326 nan 8.230 nan 0.000 0.441 36 P HA 0.095 nan 4.420 nan 0.000 0.262 36 P C 0.603 177.939 177.300 0.061 0.000 1.182 36 P CA 0.719 63.852 63.100 0.056 0.000 0.761 36 P CB 0.566 32.290 31.700 0.040 0.000 0.795 37 G N 1.131 109.971 108.800 0.067 0.000 2.176 37 G HA2 -0.236 3.723 3.960 -0.003 0.000 0.232 37 G HA3 -0.236 3.723 3.960 -0.003 0.000 0.232 37 G C 0.164 175.101 174.900 0.061 0.000 0.986 37 G CA 0.009 45.140 45.100 0.051 0.000 0.643 37 G HN 0.787 nan 8.290 nan 0.000 0.522 38 H N 1.438 120.514 119.070 0.011 0.000 2.815 38 H HA 0.488 5.042 4.556 -0.003 0.000 0.350 38 H C 1.704 177.038 175.328 0.011 0.000 1.080 38 H CA 0.260 56.314 56.048 0.010 0.000 1.433 38 H CB 0.307 30.076 29.762 0.011 0.000 1.432 38 H HN 0.621 nan 8.280 nan 0.000 0.592 39 I N 2.818 123.286 120.570 -0.170 0.000 2.993 39 I HA 0.255 4.424 4.170 -0.003 0.000 0.286 39 I C -2.285 173.930 176.117 0.163 0.000 1.215 39 I CA -2.116 59.174 61.300 -0.016 0.000 1.393 39 I CB 0.276 38.218 38.000 -0.096 0.000 1.371 39 I HN 0.465 nan 8.210 nan 0.000 0.602 40 P HA 0.287 nan 4.420 nan 0.000 0.268 40 P C -0.957 176.410 177.300 0.112 0.000 1.205 40 P CA -0.017 63.142 63.100 0.098 0.000 0.771 40 P CB 0.745 32.476 31.700 0.053 0.000 0.858 41 L N 3.370 124.654 121.223 0.102 0.000 2.592 41 L HA 0.484 4.822 4.340 -0.003 0.000 0.258 41 L C -1.820 175.091 176.870 0.068 0.000 0.926 41 L CA -0.550 54.349 54.840 0.099 0.000 0.885 41 L CB 2.123 44.269 42.059 0.146 0.000 1.380 41 L HN 0.069 nan 8.230 nan 0.000 0.415 42 V N 3.737 123.696 119.914 0.074 0.000 2.443 42 V HA 0.971 5.090 4.120 -0.003 0.000 0.293 42 V C -0.138 176.044 176.094 0.146 0.000 1.021 42 V CA 0.066 62.424 62.300 0.096 0.000 0.848 42 V CB 1.204 33.062 31.823 0.058 0.000 0.998 42 V HN 1.036 nan 8.190 nan 0.000 0.424 43 A N 7.188 130.114 122.820 0.175 0.000 2.422 43 A HA 0.987 5.305 4.320 -0.003 0.000 0.302 43 A C -3.030 174.604 177.584 0.083 0.000 1.041 43 A CA -1.807 50.308 52.037 0.129 0.000 0.708 43 A CB 2.210 21.239 19.000 0.048 0.000 1.257 43 A HN 0.544 nan 8.150 nan 0.000 0.414 44 P HA 0.365 nan 4.420 nan 0.000 0.275 44 P C -0.812 176.297 177.300 -0.318 0.000 1.227 44 P CA 0.108 62.870 63.100 -0.563 0.000 0.781 44 P CB 0.798 32.206 31.700 -0.488 0.000 0.906 45 L N 2.285 123.303 121.223 -0.342 0.000 2.331 45 L HA 0.414 4.752 4.340 -0.003 0.000 0.275 45 L C 1.013 177.785 176.870 -0.164 0.000 1.022 45 L CA -0.824 53.908 54.840 -0.181 0.000 0.812 45 L CB 1.618 43.600 42.059 -0.127 0.000 1.257 45 L HN 0.356 nan 8.230 nan 0.000 0.435 46 E N 1.217 121.354 120.200 -0.105 0.000 2.292 46 E HA 0.365 4.714 4.350 -0.003 0.000 0.258 46 E C -0.535 176.028 176.600 -0.062 0.000 1.115 46 E CA -0.799 55.552 56.400 -0.081 0.000 0.929 46 E CB 1.452 31.118 29.700 -0.058 0.000 1.161 46 E HN 0.371 nan 8.360 nan 0.000 0.453 47 I N 2.461 123.003 120.570 -0.047 0.000 2.671 47 I HA -0.060 4.108 4.170 -0.003 0.000 0.285 47 I C 0.179 176.281 176.117 -0.025 0.000 1.148 47 I CA 0.698 61.978 61.300 -0.033 0.000 1.386 47 I CB -0.631 37.354 38.000 -0.025 0.000 1.406 47 I HN 0.414 nan 8.210 nan 0.000 0.540 48 S N 4.499 120.186 115.700 -0.020 0.000 2.683 48 S HA 0.800 5.268 4.470 -0.003 0.000 0.269 48 S C -0.897 173.703 174.600 0.000 0.000 1.165 48 S CA -0.980 57.214 58.200 -0.010 0.000 0.840 48 S CB 1.302 64.491 63.200 -0.018 0.000 1.169 48 S HN 0.652 nan 8.310 nan 0.000 0.490 49 A N 0.130 122.962 122.820 0.020 0.000 2.305 49 A HA 0.891 5.209 4.320 -0.003 0.000 0.322 49 A C 0.174 177.764 177.584 0.009 0.000 1.187 49 A CA -0.325 51.741 52.037 0.048 0.000 0.825 49 A CB 0.550 19.628 19.000 0.131 0.000 1.164 49 A HN 1.798 nan 8.150 nan 0.000 0.498 50 A N 2.368 125.175 122.820 -0.022 0.000 2.292 50 A HA 0.733 5.051 4.320 -0.003 0.000 0.319 50 A C -0.072 177.421 177.584 -0.152 0.000 1.206 50 A CA -0.632 51.361 52.037 -0.074 0.000 0.835 50 A CB 0.531 19.485 19.000 -0.076 0.000 1.164 50 A HN 0.757 nan 8.150 nan 0.000 0.505 51 R N 1.449 121.824 120.500 -0.208 0.000 2.360 51 R HA 0.555 4.894 4.340 -0.003 0.000 0.318 51 R C -1.197 174.945 176.300 -0.263 0.000 0.950 51 R CA -0.082 55.788 56.100 -0.384 0.000 0.837 51 R CB 1.325 31.379 30.300 -0.409 0.000 1.165 51 R HN 0.659 nan 8.270 nan 0.000 0.458 52 L N 3.103 124.167 121.223 -0.265 0.000 2.298 52 L HA 0.494 4.833 4.340 -0.003 0.000 0.284 52 L C -0.089 176.714 176.870 -0.112 0.000 1.013 52 L CA -0.633 54.124 54.840 -0.137 0.000 0.824 52 L CB 1.539 43.547 42.059 -0.085 0.000 1.221 52 L HN 0.414 nan 8.230 nan 0.000 0.418 53 K N 4.563 124.921 120.400 -0.070 0.000 2.235 53 K HA 0.439 4.757 4.320 -0.003 0.000 0.266 53 K C -0.973 175.623 176.600 -0.008 0.000 0.980 53 K CA -0.659 55.600 56.287 -0.047 0.000 0.849 53 K CB 1.374 33.845 32.500 -0.048 0.000 1.098 53 K HN 0.437 nan 8.250 nan 0.000 0.445 54 K N 2.967 123.369 120.400 0.004 0.000 2.652 54 K HA 0.209 4.527 4.320 -0.003 0.000 0.249 54 K C -0.634 175.976 176.600 0.017 0.000 0.986 54 K CA -0.200 56.098 56.287 0.019 0.000 0.867 54 K CB 1.294 33.816 32.500 0.037 0.000 1.201 54 K HN 0.862 nan 8.250 nan 0.000 0.450 55 G N 2.905 111.713 108.800 0.013 0.000 2.393 55 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.299 55 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.299 55 G C 0.822 175.729 174.900 0.013 0.000 0.990 55 G CA 0.929 46.036 45.100 0.013 0.000 1.118 55 G HN 1.317 nan 8.290 nan 0.000 0.513 56 G N -0.791 108.015 108.800 0.010 0.000 2.412 56 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.252 56 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.252 56 G C 0.777 175.685 174.900 0.014 0.000 1.038 56 G CA 1.211 46.318 45.100 0.011 0.000 0.628 56 G HN 0.991 nan 8.290 nan 0.000 0.531 57 K N 1.886 122.297 120.400 0.018 0.000 2.350 57 K HA 0.492 4.811 4.320 -0.003 0.000 0.279 57 K C -0.044 176.560 176.600 0.007 0.000 1.027 57 K CA 0.329 56.631 56.287 0.024 0.000 0.969 57 K CB 0.998 33.517 32.500 0.032 0.000 0.954 57 K HN 0.256 nan 8.250 nan 0.000 0.474 58 T N 2.776 117.333 114.554 0.004 0.000 2.807 58 T HA 0.196 4.545 4.350 -0.003 0.000 0.279 58 T C -0.282 174.375 174.700 -0.073 0.000 0.993 58 T CA -0.684 61.364 62.100 -0.086 0.000 0.970 58 T CB 1.508 70.281 68.868 -0.157 0.000 0.950 58 T HN 0.326 nan 8.240 nan 0.000 0.441 59 Q N 2.420 122.130 119.800 -0.150 0.000 2.290 59 Q HA 0.460 4.798 4.340 -0.003 0.000 0.259 59 Q C -1.846 173.996 176.000 -0.263 0.000 0.941 59 Q CA -0.435 55.298 55.803 -0.117 0.000 0.912 59 Q CB 0.576 29.240 28.738 -0.124 0.000 1.244 59 Q HN 0.623 nan 8.270 nan 0.000 0.441 60 Y N 3.473 123.703 120.300 -0.118 0.000 2.387 60 Y HA 0.593 5.142 4.550 -0.003 0.000 0.336 60 Y C -0.253 175.560 175.900 -0.145 0.000 1.067 60 Y CA -0.699 57.335 58.100 -0.109 0.000 1.114 60 Y CB 1.409 39.827 38.460 -0.070 0.000 1.208 60 Y HN 0.524 nan 8.280 nan 0.000 0.458 61 I N 2.530 123.099 120.570 -0.001 0.000 2.534 61 I HA 0.483 4.651 4.170 -0.003 0.000 0.288 61 I C -0.665 175.447 176.117 -0.008 0.000 1.077 61 I CA -1.126 60.143 61.300 -0.051 0.000 1.051 61 I CB 1.866 39.782 38.000 -0.140 0.000 1.234 61 I HN 0.679 nan 8.210 nan 0.000 0.425 62 A N 6.524 129.343 122.820 -0.002 0.000 2.404 62 A HA 0.586 4.904 4.320 -0.003 0.000 0.273 62 A C -0.374 177.204 177.584 -0.010 0.000 1.144 62 A CA -0.169 51.868 52.037 -0.001 0.000 0.806 62 A CB 0.300 19.298 19.000 -0.003 0.000 1.080 62 A HN 0.462 nan 8.150 nan 0.000 0.509 63 V N 3.093 123.000 119.914 -0.012 0.000 2.409 63 V HA 0.236 4.354 4.120 -0.003 0.000 0.291 63 V C 0.524 176.607 176.094 -0.019 0.000 1.020 63 V CA -0.275 62.015 62.300 -0.016 0.000 0.848 63 V CB 1.764 33.574 31.823 -0.022 0.000 0.990 63 V HN 0.855 nan 8.190 nan 0.000 0.430 64 S N 4.487 120.178 115.700 -0.015 0.000 3.513 64 S HA 0.530 4.999 4.470 -0.003 0.000 0.209 64 S C 0.712 175.296 174.600 -0.027 0.000 1.446 64 S CA 0.327 58.516 58.200 -0.018 0.000 1.150 64 S CB -0.289 62.905 63.200 -0.010 0.000 1.266 64 S HN 1.449 nan 8.310 nan 0.000 0.502 65 G N 0.307 109.080 108.800 -0.045 0.000 2.785 65 G HA2 0.307 4.266 3.960 -0.003 0.000 0.685 65 G HA3 0.307 4.266 3.960 -0.003 0.000 0.685 65 G C 0.010 174.869 174.900 -0.068 0.000 1.480 65 G CA -0.447 44.606 45.100 -0.077 0.000 0.915 65 G HN 1.164 nan 8.290 nan 0.000 0.576 66 G N -0.827 107.890 108.800 -0.139 0.000 2.403 66 G HA2 0.596 4.554 3.960 -0.003 0.000 0.223 66 G HA3 0.596 4.554 3.960 -0.003 0.000 0.223 66 G C -1.252 173.492 174.900 -0.260 0.000 1.287 66 G CA 0.038 45.102 45.100 -0.061 0.000 0.982 66 G HN 1.549 nan 8.290 nan 0.000 0.471 67 F N -0.400 119.544 119.950 -0.011 0.000 2.601 67 F HA 0.724 5.250 4.527 -0.003 0.000 0.309 67 F C -0.326 175.462 175.800 -0.020 0.000 1.089 67 F CA -0.718 57.275 58.000 -0.013 0.000 0.940 67 F CB 2.387 41.381 39.000 -0.010 0.000 1.273 67 F HN 0.508 nan 8.300 nan 0.000 0.450 68 L N 2.665 123.989 121.223 0.169 0.000 2.307 68 L HA 0.582 4.920 4.340 -0.003 0.000 0.284 68 L C -0.988 175.933 176.870 0.085 0.000 1.023 68 L CA -0.019 54.867 54.840 0.077 0.000 0.810 68 L CB 1.395 43.461 42.059 0.012 0.000 1.231 68 L HN 0.590 nan 8.230 nan 0.000 0.423 69 E N 4.327 124.552 120.200 0.042 0.000 2.199 69 E HA 0.514 4.862 4.350 -0.003 0.000 0.265 69 E C -1.470 175.131 176.600 0.001 0.000 0.882 69 E CA -0.795 55.621 56.400 0.025 0.000 0.759 69 E CB 2.466 32.174 29.700 0.013 0.000 1.148 69 E HN 0.424 nan 8.360 nan 0.000 0.412 70 V N 3.778 123.695 119.914 0.005 0.000 2.448 70 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 70 V C -0.022 176.094 176.094 0.038 0.000 1.025 70 V CA -0.680 61.622 62.300 0.003 0.000 0.859 70 V CB 1.393 33.199 31.823 -0.028 0.000 0.988 70 V HN 0.615 nan 8.190 nan 0.000 0.431 71 R N 4.488 125.009 120.500 0.034 0.000 2.950 71 R HA 0.548 4.886 4.340 -0.003 0.000 0.253 71 R C -1.794 174.535 176.300 0.048 0.000 1.168 71 R CA -1.738 54.385 56.100 0.038 0.000 1.014 71 R CB 0.850 31.165 30.300 0.024 0.000 1.228 71 R HN 0.347 nan 8.270 nan 0.000 0.487 72 P HA -0.180 nan 4.420 nan 0.000 0.213 72 P C -0.160 177.169 177.300 0.047 0.000 1.170 72 P CA 1.600 64.726 63.100 0.043 0.000 0.902 72 P CB 0.138 31.857 31.700 0.032 0.000 0.789 73 D N -0.998 119.430 120.400 0.048 0.000 2.368 73 D HA 0.151 4.790 4.640 -0.003 0.000 0.218 73 D C 0.645 176.998 176.300 0.089 0.000 1.112 73 D CA 0.326 54.364 54.000 0.063 0.000 0.834 73 D CB 0.906 41.740 40.800 0.056 0.000 0.953 73 D HN 0.267 nan 8.370 nan 0.000 0.505 74 K N 0.237 120.671 120.400 0.058 0.000 2.568 74 K HA 0.376 4.695 4.320 -0.003 0.000 0.273 74 K C -1.768 174.829 176.600 -0.004 0.000 0.951 74 K CA -0.610 55.693 56.287 0.027 0.000 0.854 74 K CB 2.939 35.431 32.500 -0.015 0.000 1.424 74 K HN -0.277 nan 8.250 nan 0.000 0.427 75 V N 2.147 122.041 119.914 -0.034 0.000 2.409 75 V HA 0.445 4.564 4.120 -0.003 0.000 0.291 75 V C -0.733 175.327 176.094 -0.057 0.000 1.020 75 V CA -0.483 61.794 62.300 -0.038 0.000 0.848 75 V CB 1.775 33.579 31.823 -0.032 0.000 0.990 75 V HN 0.790 nan 8.190 nan 0.000 0.430 76 T N 6.263 120.794 114.554 -0.038 0.000 2.812 76 T HA 0.640 4.988 4.350 -0.003 0.000 0.282 76 T C -0.391 174.309 174.700 0.000 0.000 0.990 76 T CA -0.213 61.868 62.100 -0.030 0.000 0.960 76 T CB 1.306 70.156 68.868 -0.030 0.000 0.948 76 T HN 0.374 nan 8.240 nan 0.000 0.438 77 I N 3.828 124.402 120.570 0.007 0.000 2.330 77 I HA 0.361 4.529 4.170 -0.003 0.000 0.289 77 I C -0.519 175.622 176.117 0.040 0.000 1.001 77 I CA -0.661 60.654 61.300 0.025 0.000 1.193 77 I CB 1.058 39.063 38.000 0.009 0.000 1.345 77 I HN 0.352 nan 8.210 nan 0.000 0.461 78 L N 6.807 128.074 121.223 0.073 0.000 2.276 78 L HA 0.686 5.025 4.340 -0.003 0.000 0.286 78 L C 0.077 177.003 176.870 0.093 0.000 1.024 78 L CA -0.400 54.488 54.840 0.080 0.000 0.826 78 L CB 1.303 43.421 42.059 0.097 0.000 1.211 78 L HN 0.635 nan 8.230 nan 0.000 0.422 79 A N 2.464 125.319 122.820 0.059 0.000 2.342 79 A HA 0.460 4.779 4.320 -0.003 0.000 0.323 79 A C 0.554 178.162 177.584 0.040 0.000 1.125 79 A CA -0.564 51.498 52.037 0.041 0.000 0.785 79 A CB 1.594 20.606 19.000 0.021 0.000 1.221 79 A HN 0.685 nan 8.150 nan 0.000 0.463 80 Q N 0.268 120.089 119.800 0.035 0.000 2.124 80 Q HA -0.023 4.315 4.340 -0.003 0.000 0.202 80 Q C 0.668 176.680 176.000 0.019 0.000 0.977 80 Q CA 1.758 57.579 55.803 0.030 0.000 0.850 80 Q CB -0.162 28.590 28.738 0.024 0.000 0.901 80 Q HN 0.961 nan 8.270 nan 0.000 0.429 81 A N -0.887 121.941 122.820 0.013 0.000 2.547 81 A HA 0.761 5.080 4.320 -0.003 0.000 0.297 81 A C -1.570 176.019 177.584 0.007 0.000 1.056 81 A CA -0.016 52.027 52.037 0.010 0.000 0.688 81 A CB 1.876 20.879 19.000 0.005 0.000 1.282 81 A HN 0.084 nan 8.150 nan 0.000 0.400 82 A N 1.558 124.384 122.820 0.010 0.000 2.488 82 A HA 0.802 5.121 4.320 -0.003 0.000 0.298 82 A C -1.373 176.215 177.584 0.007 0.000 1.044 82 A CA -0.429 51.611 52.037 0.005 0.000 0.693 82 A CB 1.350 20.355 19.000 0.009 0.000 1.272 82 A HN 0.751 nan 8.150 nan 0.000 0.402 83 E N 1.295 121.494 120.200 -0.002 0.000 2.246 83 E HA 0.473 4.822 4.350 -0.003 0.000 0.266 83 E C -0.705 175.886 176.600 -0.015 0.000 0.880 83 E CA -0.632 55.768 56.400 -0.000 0.000 0.762 83 E CB 1.601 31.302 29.700 0.001 0.000 1.180 83 E HN 0.619 nan 8.360 nan 0.000 0.416 84 R N 1.346 121.836 120.500 -0.017 0.000 2.679 84 R HA 0.182 4.520 4.340 -0.003 0.000 0.268 84 R C 1.138 177.432 176.300 -0.010 0.000 1.044 84 R CA 0.455 56.530 56.100 -0.041 0.000 1.105 84 R CB 0.405 30.695 30.300 -0.017 0.000 0.989 84 R HN 0.770 nan 8.270 nan 0.000 0.447 85 A N 3.110 125.930 122.820 -0.000 0.000 1.903 85 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 85 A C 1.800 179.384 177.584 0.000 0.000 1.191 85 A CA 2.025 54.064 52.037 0.004 0.000 0.638 85 A CB -0.497 18.514 19.000 0.018 0.000 0.823 85 A HN 0.901 nan 8.150 nan 0.000 0.451 86 E N -0.389 119.818 120.200 0.011 0.000 2.409 86 E HA -0.156 4.192 4.350 -0.003 0.000 0.198 86 E C 0.052 176.660 176.600 0.013 0.000 1.024 86 E CA 1.241 57.649 56.400 0.013 0.000 0.861 86 E CB -0.366 29.349 29.700 0.025 0.000 0.788 86 E HN 0.593 nan 8.360 nan 0.000 0.521 87 D N 0.784 121.191 120.400 0.013 0.000 2.369 87 D HA 0.209 4.848 4.640 -0.003 0.000 0.211 87 D C 0.466 176.770 176.300 0.006 0.000 1.077 87 D CA -0.162 53.846 54.000 0.014 0.000 0.842 87 D CB 0.477 41.290 40.800 0.022 0.000 0.947 87 D HN 0.218 nan 8.370 nan 0.000 0.509 88 I N 1.778 122.348 120.570 0.001 0.000 2.533 88 I HA -0.050 4.119 4.170 -0.003 0.000 0.284 88 I C 0.666 176.780 176.117 -0.005 0.000 1.109 88 I CA -0.108 61.189 61.300 -0.004 0.000 1.412 88 I CB 0.592 38.586 38.000 -0.010 0.000 1.396 88 I HN -0.272 nan 8.210 nan 0.000 0.543 89 D N 6.758 127.155 120.400 -0.005 0.000 2.374 89 D HA 0.087 4.725 4.640 -0.003 0.000 0.240 89 D C 0.830 177.124 176.300 -0.009 0.000 1.229 89 D CA -0.084 53.912 54.000 -0.005 0.000 0.895 89 D CB 1.332 42.130 40.800 -0.003 0.000 1.046 89 D HN 0.263 nan 8.370 nan 0.000 0.498 90 V N 4.583 124.491 119.914 -0.011 0.000 2.358 90 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 90 V C 2.329 178.415 176.094 -0.012 0.000 1.047 90 V CA 1.056 63.348 62.300 -0.014 0.000 1.035 90 V CB -0.516 31.297 31.823 -0.016 0.000 0.658 90 V HN 0.520 nan 8.190 nan 0.000 0.452 91 L N 0.703 121.920 121.223 -0.010 0.000 2.012 91 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 91 L C 2.586 179.451 176.870 -0.010 0.000 1.073 91 L CA 2.393 57.227 54.840 -0.010 0.000 0.748 91 L CB -0.866 41.188 42.059 -0.008 0.000 0.891 91 L HN 0.273 nan 8.230 nan 0.000 0.431 92 R N -0.549 119.946 120.500 -0.009 0.000 2.091 92 R HA -0.179 4.159 4.340 -0.003 0.000 0.238 92 R C 2.115 178.408 176.300 -0.011 0.000 1.136 92 R CA 1.609 57.703 56.100 -0.009 0.000 0.959 92 R CB -0.464 29.831 30.300 -0.007 0.000 0.856 92 R HN 0.510 nan 8.270 nan 0.000 0.437 93 A N 1.145 123.958 122.820 -0.011 0.000 1.933 93 A HA -0.152 4.167 4.320 -0.003 0.000 0.218 93 A C 1.989 179.564 177.584 -0.014 0.000 1.175 93 A CA 1.593 53.623 52.037 -0.013 0.000 0.628 93 A CB -0.306 18.685 19.000 -0.014 0.000 0.814 93 A HN 0.387 nan 8.150 nan 0.000 0.444 94 K N -0.170 120.221 120.400 -0.014 0.000 2.057 94 K HA -0.076 4.243 4.320 -0.003 0.000 0.207 94 K C 2.311 178.903 176.600 -0.013 0.000 1.049 94 K CA 1.188 57.467 56.287 -0.014 0.000 0.931 94 K CB -0.360 32.132 32.500 -0.013 0.000 0.714 94 K HN 0.431 nan 8.250 nan 0.000 0.440 95 A N 1.608 124.421 122.820 -0.013 0.000 1.902 95 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 95 A C 2.398 179.972 177.584 -0.015 0.000 1.181 95 A CA 1.911 53.940 52.037 -0.013 0.000 0.623 95 A CB -0.755 18.237 19.000 -0.012 0.000 0.818 95 A HN 0.345 nan 8.150 nan 0.000 0.443 96 A N -0.267 122.543 122.820 -0.015 0.000 1.902 96 A HA -0.183 4.135 4.320 -0.003 0.000 0.217 96 A C 2.149 179.722 177.584 -0.020 0.000 1.181 96 A CA 2.010 54.036 52.037 -0.018 0.000 0.623 96 A CB -0.493 18.497 19.000 -0.016 0.000 0.818 96 A HN 0.552 nan 8.150 nan 0.000 0.443 97 K N -0.185 120.205 120.400 -0.017 0.000 2.032 97 K HA -0.210 4.108 4.320 -0.003 0.000 0.209 97 K C 1.909 178.498 176.600 -0.018 0.000 1.048 97 K CA 1.850 58.126 56.287 -0.017 0.000 0.927 97 K CB -0.215 32.276 32.500 -0.015 0.000 0.712 97 K HN 0.641 nan 8.250 nan 0.000 0.441 98 E N -0.101 120.088 120.200 -0.017 0.000 2.150 98 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 98 E C 2.220 178.807 176.600 -0.022 0.000 0.985 98 E CA 0.638 57.028 56.400 -0.017 0.000 0.814 98 E CB -0.034 29.658 29.700 -0.014 0.000 0.752 98 E HN 0.281 nan 8.360 nan 0.000 0.466 99 R N 0.953 121.438 120.500 -0.025 0.000 2.081 99 R HA -0.122 4.216 4.340 -0.003 0.000 0.235 99 R C 2.286 178.560 176.300 -0.043 0.000 1.131 99 R CA 1.298 57.379 56.100 -0.031 0.000 0.960 99 R CB -0.174 30.108 30.300 -0.029 0.000 0.856 99 R HN 0.116 nan 8.270 nan 0.000 0.436 100 A N 1.100 123.895 122.820 -0.042 0.000 1.877 100 A HA -0.199 4.120 4.320 -0.003 0.000 0.216 100 A C 1.923 179.474 177.584 -0.056 0.000 1.186 100 A CA 1.726 53.730 52.037 -0.054 0.000 0.620 100 A CB -0.500 18.476 19.000 -0.040 0.000 0.822 100 A HN 0.523 nan 8.150 nan 0.000 0.443 101 E N -0.815 119.365 120.200 -0.034 0.000 2.085 101 E HA -0.208 4.140 4.350 -0.003 0.000 0.194 101 E C 2.354 178.939 176.600 -0.026 0.000 0.994 101 E CA 1.177 57.564 56.400 -0.021 0.000 0.801 101 E CB -0.160 29.534 29.700 -0.010 0.000 0.743 101 E HN 0.531 nan 8.360 nan 0.000 0.453 102 R N 0.657 121.138 120.500 -0.032 0.000 2.070 102 R HA -0.093 4.245 4.340 -0.003 0.000 0.233 102 R C 2.418 178.685 176.300 -0.054 0.000 1.137 102 R CA 1.386 57.467 56.100 -0.032 0.000 0.945 102 R CB -0.017 30.264 30.300 -0.031 0.000 0.845 102 R HN 0.074 nan 8.270 nan 0.000 0.430 103 R N 0.322 120.769 120.500 -0.087 0.000 2.096 103 R HA -0.166 4.172 4.340 -0.003 0.000 0.240 103 R C 2.311 178.472 176.300 -0.231 0.000 1.139 103 R CA 1.421 57.429 56.100 -0.153 0.000 0.952 103 R CB -0.559 29.632 30.300 -0.180 0.000 0.854 103 R HN 0.263 nan 8.270 nan 0.000 0.436 104 L N 0.664 121.772 121.223 -0.190 0.000 2.353 104 L HA -0.163 4.175 4.340 -0.003 0.000 0.220 104 L C 1.476 178.390 176.870 0.073 0.000 1.133 104 L CA 1.182 55.938 54.840 -0.141 0.000 0.798 104 L CB -0.098 41.956 42.059 -0.010 0.000 0.922 104 L HN 0.235 nan 8.230 nan 0.000 0.445 105 Q N -1.922 117.895 119.800 0.029 0.000 2.179 105 Q HA 0.053 4.391 4.340 -0.003 0.000 0.213 105 Q C 1.958 177.991 176.000 0.054 0.000 0.833 105 Q CA 0.040 55.882 55.803 0.066 0.000 0.990 105 Q CB 0.789 29.549 28.738 0.036 0.000 1.132 105 Q HN 0.258 nan 8.270 nan 0.000 0.493 106 S N 0.908 116.626 115.700 0.031 0.000 2.359 106 S HA -0.340 4.128 4.470 -0.003 0.000 0.224 106 S C 1.237 175.868 174.600 0.051 0.000 1.035 106 S CA 2.124 60.334 58.200 0.016 0.000 1.018 106 S CB 0.070 63.251 63.200 -0.031 0.000 0.876 106 S HN 0.533 nan 8.310 nan 0.000 0.448 107 Q N -1.052 118.810 119.800 0.104 0.000 1.868 107 Q HA -0.296 4.042 4.340 -0.003 0.000 0.171 107 Q C 0.082 176.123 176.000 0.068 0.000 2.942 107 Q CA 2.046 57.906 55.803 0.094 0.000 0.184 107 Q CB -1.336 27.440 28.738 0.063 0.000 0.207 107 Q HN 0.522 nan 8.270 nan 0.000 0.359 108 Q N 2.419 122.245 119.800 0.043 0.000 2.514 108 Q HA 0.068 4.407 4.340 -0.003 0.000 0.243 108 Q C -1.361 174.658 176.000 0.031 0.000 1.339 108 Q CA 1.118 56.940 55.803 0.031 0.000 0.879 108 Q CB -0.409 28.340 28.738 0.018 0.000 1.625 108 Q HN 0.285 nan 8.270 nan 0.000 0.542 109 D N -1.667 118.761 120.400 0.047 0.000 2.896 109 D HA 0.179 4.817 4.640 -0.003 0.000 0.241 109 D C -0.548 175.783 176.300 0.050 0.000 1.188 109 D CA -0.725 53.305 54.000 0.051 0.000 0.879 109 D CB 1.221 42.079 40.800 0.096 0.000 1.553 109 D HN -0.055 nan 8.370 nan 0.000 0.515 110 D N 1.585 122.001 120.400 0.028 0.000 2.424 110 D HA 0.110 4.749 4.640 -0.003 0.000 0.220 110 D C 0.056 176.366 176.300 0.017 0.000 1.150 110 D CA -0.287 53.730 54.000 0.029 0.000 0.831 110 D CB 0.322 41.131 40.800 0.015 0.000 0.981 110 D HN 0.335 nan 8.370 nan 0.000 0.500 111 I N 1.808 122.375 120.570 -0.005 0.000 2.668 111 I HA -0.058 4.110 4.170 -0.003 0.000 0.285 111 I C 0.760 176.822 176.117 -0.092 0.000 1.168 111 I CA -0.209 61.026 61.300 -0.108 0.000 1.424 111 I CB 0.063 37.911 38.000 -0.253 0.000 1.377 111 I HN -0.048 nan 8.210 nan 0.000 0.560 112 D N 5.695 126.036 120.400 -0.099 0.000 2.317 112 D HA 0.087 4.725 4.640 -0.003 0.000 0.252 112 D C 0.696 176.912 176.300 -0.140 0.000 1.174 112 D CA 0.003 53.984 54.000 -0.031 0.000 0.866 112 D CB 0.532 41.327 40.800 -0.009 0.000 1.127 112 D HN 0.271 nan 8.370 nan 0.000 0.467 113 F N 2.857 122.806 119.950 -0.002 0.000 2.149 113 F HA 0.037 4.564 4.527 0.000 0.000 0.294 113 F C 2.479 178.277 175.800 -0.003 0.000 1.095 113 F CA 0.701 58.700 58.000 -0.003 0.000 1.276 113 F CB -0.185 38.813 39.000 -0.003 0.000 1.023 113 F HN 0.397 nan 8.300 nan 0.000 0.480 114 K N 0.242 120.748 120.400 0.177 0.000 2.063 114 K HA -0.229 4.089 4.320 -0.003 0.000 0.208 114 K C 2.257 178.886 176.600 0.048 0.000 1.048 114 K CA 1.552 57.898 56.287 0.098 0.000 0.928 114 K CB -0.030 32.513 32.500 0.073 0.000 0.713 114 K HN -0.009 nan 8.250 nan 0.000 0.442 115 R N 0.117 120.632 120.500 0.025 0.000 2.093 115 R HA 0.102 4.440 4.340 -0.003 0.000 0.224 115 R C 2.089 178.374 176.300 -0.024 0.000 1.101 115 R CA 1.307 57.406 56.100 -0.002 0.000 0.979 115 R CB -0.493 29.802 30.300 -0.009 0.000 0.877 115 R HN 0.356 nan 8.270 nan 0.000 0.441 116 A N 0.928 123.714 122.820 -0.056 0.000 1.933 116 A HA -0.156 4.163 4.320 -0.003 0.000 0.218 116 A C 1.742 179.301 177.584 -0.041 0.000 1.175 116 A CA 1.503 53.487 52.037 -0.089 0.000 0.628 116 A CB -0.339 18.535 19.000 -0.209 0.000 0.814 116 A HN 0.232 nan 8.150 nan 0.000 0.444 117 E N 0.096 120.298 120.200 0.002 0.000 2.072 117 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 117 E C 2.057 178.661 176.600 0.006 0.000 0.985 117 E CA 0.924 57.337 56.400 0.021 0.000 0.801 117 E CB -0.422 29.310 29.700 0.054 0.000 0.750 117 E HN 0.683 nan 8.360 nan 0.000 0.452 118 L N 0.568 121.793 121.223 0.003 0.000 2.093 118 L HA -0.128 4.211 4.340 -0.003 0.000 0.208 118 L C 2.578 179.442 176.870 -0.011 0.000 1.085 118 L CA 0.929 55.766 54.840 -0.004 0.000 0.755 118 L CB -0.543 41.513 42.059 -0.004 0.000 0.904 118 L HN 0.062 nan 8.230 nan 0.000 0.435 119 A N 0.186 122.996 122.820 -0.016 0.000 1.902 119 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 119 A C 2.209 179.782 177.584 -0.018 0.000 1.181 119 A CA 1.723 53.748 52.037 -0.020 0.000 0.623 119 A CB -0.663 18.319 19.000 -0.030 0.000 0.818 119 A HN 0.328 nan 8.150 nan 0.000 0.443 120 L N -0.119 121.094 121.223 -0.017 0.000 2.017 120 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 120 L C 2.204 179.068 176.870 -0.010 0.000 1.073 120 L CA 2.332 57.163 54.840 -0.013 0.000 0.745 120 L CB -0.550 41.504 42.059 -0.008 0.000 0.894 120 L HN 0.351 nan 8.230 nan 0.000 0.432 121 K N -0.843 119.552 120.400 -0.008 0.000 2.057 121 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 121 K C 2.210 178.803 176.600 -0.011 0.000 1.049 121 K CA 1.564 57.846 56.287 -0.009 0.000 0.931 121 K CB -0.207 32.288 32.500 -0.008 0.000 0.714 121 K HN 0.337 nan 8.250 nan 0.000 0.440 122 R N 0.332 120.825 120.500 -0.012 0.000 2.081 122 R HA -0.090 4.249 4.340 -0.003 0.000 0.235 122 R C 2.402 178.694 176.300 -0.013 0.000 1.131 122 R CA 1.249 57.341 56.100 -0.013 0.000 0.960 122 R CB -0.317 29.976 30.300 -0.012 0.000 0.856 122 R HN 0.191 nan 8.270 nan 0.000 0.436 123 A N 1.117 123.929 122.820 -0.014 0.000 1.873 123 A HA -0.144 4.175 4.320 -0.003 0.000 0.215 123 A C 2.193 179.767 177.584 -0.015 0.000 1.186 123 A CA 1.235 53.264 52.037 -0.014 0.000 0.616 123 A CB -0.399 18.591 19.000 -0.015 0.000 0.823 123 A HN 0.163 nan 8.150 nan 0.000 0.442 124 M N -0.683 118.908 119.600 -0.014 0.000 2.159 124 M HA -0.177 4.301 4.480 -0.003 0.000 0.263 124 M C 2.108 178.398 176.300 -0.017 0.000 1.063 124 M CA 1.908 57.199 55.300 -0.015 0.000 1.110 124 M CB -0.577 32.016 32.600 -0.012 0.000 1.374 124 M HN 0.599 nan 8.290 nan 0.000 0.411 125 N N 0.607 119.298 118.700 -0.015 0.000 2.120 125 N HA -0.125 4.613 4.740 -0.003 0.000 0.188 125 N C 1.611 177.111 175.510 -0.016 0.000 1.024 125 N CA 1.494 54.536 53.050 -0.014 0.000 0.852 125 N CB 0.028 38.508 38.487 -0.011 0.000 1.003 125 N HN 0.190 nan 8.380 nan 0.000 0.424 126 R N -0.280 120.210 120.500 -0.016 0.000 2.096 126 R HA 0.019 4.358 4.340 -0.003 0.000 0.235 126 R C 2.168 178.453 176.300 -0.025 0.000 1.127 126 R CA 1.097 57.186 56.100 -0.017 0.000 0.968 126 R CB -0.325 29.966 30.300 -0.014 0.000 0.861 126 R HN 0.278 nan 8.270 nan 0.000 0.440 127 L N -0.151 121.056 121.223 -0.026 0.000 2.083 127 L HA -0.168 4.170 4.340 -0.003 0.000 0.209 127 L C 2.336 179.179 176.870 -0.046 0.000 1.083 127 L CA 1.140 55.961 54.840 -0.032 0.000 0.752 127 L CB -0.343 41.699 42.059 -0.027 0.000 0.899 127 L HN 0.141 nan 8.230 nan 0.000 0.433 128 S N -0.532 115.141 115.700 -0.046 0.000 2.356 128 S HA -0.144 4.324 4.470 -0.003 0.000 0.223 128 S C 2.035 176.575 174.600 -0.100 0.000 1.032 128 S CA 1.250 59.412 58.200 -0.064 0.000 1.005 128 S CB -0.197 62.976 63.200 -0.046 0.000 0.867 128 S HN 0.154 nan 8.310 nan 0.000 0.449 129 V N 2.045 121.913 119.914 -0.076 0.000 2.358 129 V HA -0.170 3.948 4.120 -0.003 0.000 0.246 129 V C 2.621 178.647 176.094 -0.113 0.000 1.047 129 V CA 1.614 63.858 62.300 -0.093 0.000 1.035 129 V CB -1.194 30.622 31.823 -0.012 0.000 0.658 129 V HN 0.536 nan 8.190 nan 0.000 0.452 130 A N -0.479 122.297 122.820 -0.073 0.000 2.024 130 A HA -0.263 4.056 4.320 -0.003 0.000 0.220 130 A C 2.124 179.657 177.584 -0.085 0.000 1.164 130 A CA 1.852 53.852 52.037 -0.062 0.000 0.643 130 A CB -0.495 18.481 19.000 -0.041 0.000 0.806 130 A HN 0.645 nan 8.150 nan 0.000 0.451 131 E N -0.883 119.252 120.200 -0.108 0.000 2.268 131 E HA -0.123 4.225 4.350 -0.003 0.000 0.195 131 E C 1.317 177.824 176.600 -0.155 0.000 0.995 131 E CA 0.902 57.234 56.400 -0.113 0.000 0.836 131 E CB -0.122 29.511 29.700 -0.112 0.000 0.763 131 E HN 0.507 nan 8.360 nan 0.000 0.491 132 M N 1.185 120.639 119.600 -0.243 0.000 2.561 132 M HA 0.050 4.528 4.480 -0.003 0.000 0.238 132 M C 0.791 176.992 176.300 -0.164 0.000 1.131 132 M CA 0.534 55.626 55.300 -0.346 0.000 1.046 132 M CB -0.639 31.414 32.600 -0.912 0.000 1.532 132 M HN -0.030 nan 8.290 nan 0.000 0.497 133 K N 0.000 120.346 120.400 -0.089 0.000 2.780 133 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 133 K CA 0.000 56.272 56.287 -0.024 0.000 0.838 133 K CB 0.000 32.491 32.500 -0.016 0.000 1.064 133 K HN 0.000 nan 8.250 nan 0.000 0.543