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 1fld_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIVYWSGTG NTEKMAELIA KGIIESGKDV NTINVSDVNI DELLNEDILI DATA SEQUENCE LGCSAMTDEV LEESEFEPFI EEISTKISGK KVALFGSYGW GDGKWMRDFE DATA SEQUENCE ERMNGYGCVV VETPLIVQNE PDEAEQDCIE FGKKIANI 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 0.000 176.333 176.300 0.054 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.396 121.843 120.400 0.078 0.000 2.468 2 K HA 0.777 5.096 4.320 -0.002 0.000 0.252 2 K C -1.683 175.012 176.600 0.158 0.000 0.932 2 K CA -0.603 55.748 56.287 0.107 0.000 0.794 2 K CB 2.927 35.490 32.500 0.104 0.000 1.241 2 K HN 0.527 nan 8.250 nan 0.000 0.428 3 I N 2.878 123.566 120.570 0.198 0.000 2.382 3 I HA 0.285 4.454 4.170 -0.002 0.000 0.286 3 I C -0.760 175.580 176.117 0.372 0.000 1.002 3 I CA -1.088 60.397 61.300 0.309 0.000 1.135 3 I CB 1.838 40.006 38.000 0.281 0.000 1.288 3 I HN 0.171 nan 8.210 nan 0.000 0.448 4 V N 7.484 127.636 119.914 0.396 0.000 2.459 4 V HA 0.522 4.642 4.120 -0.002 0.000 0.295 4 V C -0.816 175.537 176.094 0.431 0.000 1.029 4 V CA -0.581 61.887 62.300 0.280 0.000 0.874 4 V CB 1.417 33.313 31.823 0.122 0.000 0.985 4 V HN 0.659 nan 8.190 nan 0.000 0.438 5 Y N 2.216 122.667 120.300 0.252 0.000 2.655 5 Y HA 0.794 5.343 4.550 -0.001 0.000 0.336 5 Y C -1.602 174.430 175.900 0.220 0.000 1.154 5 Y CA -2.035 56.197 58.100 0.220 0.000 1.055 5 Y CB 1.406 39.976 38.460 0.184 0.000 1.295 5 Y HN 0.622 nan 8.280 nan 0.000 0.465 6 W N 1.786 123.088 121.300 0.002 0.000 2.785 6 W HA 0.744 5.403 4.660 -0.001 0.000 0.333 6 W C -1.524 175.048 176.519 0.089 0.000 1.062 6 W CA -0.699 56.631 57.345 -0.025 0.000 1.233 6 W CB 2.314 31.760 29.460 -0.024 0.000 1.413 6 W HN 0.739 nan 8.180 nan 0.000 0.489 7 S N 3.065 118.271 115.700 -0.823 0.000 2.575 7 S HA 0.509 4.979 4.470 -0.002 0.000 0.278 7 S C 0.366 174.217 174.600 -1.248 0.000 1.139 7 S CA -0.006 57.787 58.200 -0.679 0.000 0.954 7 S CB 1.246 64.347 63.200 -0.165 0.000 1.054 7 S HN 0.848 nan 8.310 nan 0.000 0.483 8 G N 1.330 109.541 108.800 -0.981 0.000 2.595 8 G HA2 0.092 4.052 3.960 -0.002 0.000 0.213 8 G HA3 0.092 4.052 3.960 -0.002 0.000 0.213 8 G C 1.037 175.798 174.900 -0.231 0.000 1.141 8 G CA 0.939 45.691 45.100 -0.580 0.000 0.806 8 G HN 0.899 nan 8.290 nan 0.000 0.530 9 T N -4.861 109.587 114.554 -0.176 0.000 3.016 9 T HA 0.435 4.784 4.350 -0.002 0.000 0.271 9 T C 1.552 176.193 174.700 -0.098 0.000 0.968 9 T CA 0.943 62.983 62.100 -0.100 0.000 0.891 9 T CB 0.762 69.598 68.868 -0.054 0.000 1.149 9 T HN 1.279 nan 8.240 nan 0.000 0.524 10 G N 1.442 110.168 108.800 -0.124 0.000 2.192 10 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.193 10 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.193 10 G C 0.706 175.556 174.900 -0.083 0.000 0.999 10 G CA 0.239 45.281 45.100 -0.096 0.000 0.659 10 G HN 0.526 nan 8.290 nan 0.000 0.503 11 N N 0.143 118.798 118.700 -0.075 0.000 2.080 11 N HA -0.057 4.683 4.740 -0.002 0.000 0.189 11 N C 2.121 177.618 175.510 -0.022 0.000 1.036 11 N CA 1.732 54.751 53.050 -0.051 0.000 0.846 11 N CB -0.181 38.272 38.487 -0.056 0.000 1.015 11 N HN 0.315 nan 8.380 nan 0.000 0.423 12 T N 0.611 115.162 114.554 -0.005 0.000 2.867 12 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 12 T C 1.635 176.330 174.700 -0.008 0.000 1.057 12 T CA 0.871 63.018 62.100 0.079 0.000 1.136 12 T CB -0.136 68.783 68.868 0.085 0.000 0.874 12 T HN 0.328 nan 8.240 nan 0.000 0.466 13 E N 0.920 121.020 120.200 -0.166 0.000 2.072 13 E HA -0.202 4.147 4.350 -0.002 0.000 0.191 13 E C 2.186 178.610 176.600 -0.294 0.000 0.985 13 E CA 1.123 57.254 56.400 -0.449 0.000 0.801 13 E CB -0.003 29.550 29.700 -0.244 0.000 0.750 13 E HN 0.188 nan 8.360 nan 0.000 0.452 14 K N 0.520 120.832 120.400 -0.147 0.000 2.057 14 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 14 K C 2.027 178.571 176.600 -0.094 0.000 1.049 14 K CA 1.616 57.841 56.287 -0.103 0.000 0.931 14 K CB -0.174 32.285 32.500 -0.067 0.000 0.714 14 K HN 0.160 nan 8.250 nan 0.000 0.440 15 M N -0.221 119.348 119.600 -0.052 0.000 2.108 15 M HA -0.147 4.332 4.480 -0.002 0.000 0.261 15 M C 2.240 178.422 176.300 -0.196 0.000 1.066 15 M CA 1.794 57.060 55.300 -0.057 0.000 1.107 15 M CB -0.454 32.206 32.600 0.101 0.000 1.356 15 M HN 0.292 nan 8.290 nan 0.000 0.406 16 A N 0.493 123.209 122.820 -0.173 0.000 1.883 16 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 16 A C 1.913 179.383 177.584 -0.191 0.000 1.186 16 A CA 1.984 53.874 52.037 -0.245 0.000 0.624 16 A CB -0.778 18.076 19.000 -0.243 0.000 0.822 16 A HN 0.566 nan 8.150 nan 0.000 0.444 17 E N -0.714 119.385 120.200 -0.168 0.000 2.077 17 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 17 E C 1.836 178.384 176.600 -0.086 0.000 0.989 17 E CA 1.067 57.404 56.400 -0.105 0.000 0.800 17 E CB -0.225 29.420 29.700 -0.092 0.000 0.746 17 E HN 0.396 nan 8.360 nan 0.000 0.452 18 L N 0.674 121.839 121.223 -0.096 0.000 2.056 18 L HA -0.126 4.213 4.340 -0.002 0.000 0.207 18 L C 2.173 178.999 176.870 -0.073 0.000 1.078 18 L CA 1.414 56.210 54.840 -0.072 0.000 0.749 18 L CB -0.595 41.425 42.059 -0.065 0.000 0.901 18 L HN 0.184 nan 8.230 nan 0.000 0.433 19 I N -0.855 119.643 120.570 -0.120 0.000 2.226 19 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 19 I C 2.550 178.620 176.117 -0.079 0.000 1.100 19 I CA 1.105 62.342 61.300 -0.105 0.000 1.374 19 I CB -0.471 37.396 38.000 -0.223 0.000 1.057 19 I HN 0.194 nan 8.210 nan 0.000 0.413 20 A N 0.833 123.607 122.820 -0.076 0.000 1.902 20 A HA -0.271 4.048 4.320 -0.002 0.000 0.217 20 A C 2.389 179.954 177.584 -0.033 0.000 1.181 20 A CA 1.970 53.983 52.037 -0.040 0.000 0.623 20 A CB -0.551 18.435 19.000 -0.023 0.000 0.818 20 A HN 0.367 nan 8.150 nan 0.000 0.443 21 K N -0.571 119.808 120.400 -0.036 0.000 2.063 21 K HA -0.126 4.193 4.320 -0.002 0.000 0.208 21 K C 1.999 178.584 176.600 -0.025 0.000 1.048 21 K CA 1.513 57.784 56.287 -0.027 0.000 0.928 21 K CB -0.550 31.933 32.500 -0.027 0.000 0.713 21 K HN 0.383 nan 8.250 nan 0.000 0.442 22 G N 1.251 110.034 108.800 -0.029 0.000 2.418 22 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.217 22 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.217 22 G C 1.496 176.377 174.900 -0.032 0.000 1.158 22 G CA 0.926 46.010 45.100 -0.026 0.000 0.771 22 G HN 0.275 nan 8.290 nan 0.000 0.545 23 I N 0.447 120.993 120.570 -0.039 0.000 2.252 23 I HA -0.118 4.051 4.170 -0.002 0.000 0.245 23 I C 2.646 178.748 176.117 -0.025 0.000 1.102 23 I CA 0.780 62.057 61.300 -0.038 0.000 1.385 23 I CB -0.169 37.808 38.000 -0.039 0.000 1.064 23 I HN 0.147 nan 8.210 nan 0.000 0.414 24 I N 0.546 121.105 120.570 -0.019 0.000 2.226 24 I HA -0.271 3.898 4.170 -0.002 0.000 0.245 24 I C 2.359 178.469 176.117 -0.013 0.000 1.100 24 I CA 1.469 62.761 61.300 -0.013 0.000 1.374 24 I CB -0.410 37.584 38.000 -0.010 0.000 1.057 24 I HN 0.232 nan 8.210 nan 0.000 0.413 25 E N 0.335 120.526 120.200 -0.015 0.000 2.204 25 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 25 E C 2.023 178.615 176.600 -0.013 0.000 0.990 25 E CA 1.127 57.520 56.400 -0.013 0.000 0.821 25 E CB -0.051 29.641 29.700 -0.013 0.000 0.750 25 E HN 0.356 nan 8.360 nan 0.000 0.477 26 S N -0.878 114.812 115.700 -0.017 0.000 2.603 26 S HA 0.090 4.559 4.470 -0.002 0.000 0.220 26 S C 1.270 175.861 174.600 -0.015 0.000 0.967 26 S CA 0.576 58.765 58.200 -0.018 0.000 0.920 26 S CB 0.622 63.807 63.200 -0.025 0.000 0.773 26 S HN 0.531 nan 8.310 nan 0.000 0.529 27 G N 1.229 110.022 108.800 -0.013 0.000 2.179 27 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.220 27 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.220 27 G C -0.120 174.774 174.900 -0.009 0.000 0.990 27 G CA -0.335 44.759 45.100 -0.010 0.000 0.646 27 G HN 0.458 nan 8.290 nan 0.000 0.517 28 K N 0.147 120.540 120.400 -0.011 0.000 2.166 28 K HA 0.566 4.885 4.320 -0.002 0.000 0.245 28 K C -0.887 175.710 176.600 -0.004 0.000 0.967 28 K CA -0.848 55.435 56.287 -0.008 0.000 0.863 28 K CB 1.511 34.004 32.500 -0.012 0.000 1.107 28 K HN 0.107 nan 8.250 nan 0.000 0.436 29 D N 0.588 120.988 120.400 0.000 0.000 2.253 29 D HA 0.448 5.087 4.640 -0.002 0.000 0.249 29 D C -1.584 174.722 176.300 0.010 0.000 1.049 29 D CA -0.429 53.574 54.000 0.005 0.000 0.929 29 D CB 1.431 42.236 40.800 0.008 0.000 1.176 29 D HN 0.159 nan 8.370 nan 0.000 0.437 30 V N 2.343 122.266 119.914 0.015 0.000 3.077 30 V HA 0.474 4.593 4.120 -0.002 0.000 0.299 30 V C -1.742 174.374 176.094 0.036 0.000 1.276 30 V CA -0.692 61.623 62.300 0.025 0.000 0.993 30 V CB 2.086 33.920 31.823 0.019 0.000 1.076 30 V HN 0.753 nan 8.190 nan 0.000 0.434 31 N N 1.931 120.664 118.700 0.054 0.000 2.284 31 N HA 0.700 5.439 4.740 -0.002 0.000 0.300 31 N C -1.004 174.567 175.510 0.102 0.000 1.047 31 N CA -0.524 52.566 53.050 0.065 0.000 0.821 31 N CB 2.153 40.675 38.487 0.058 0.000 1.337 31 N HN 0.823 nan 8.380 nan 0.000 0.482 32 T N -0.440 114.187 114.554 0.123 0.000 2.799 32 T HA 0.665 5.014 4.350 -0.002 0.000 0.286 32 T C -0.172 174.668 174.700 0.233 0.000 0.973 32 T CA -0.560 61.668 62.100 0.214 0.000 1.035 32 T CB 0.099 69.086 68.868 0.200 0.000 0.932 32 T HN 0.290 nan 8.240 nan 0.000 0.469 33 I N 3.269 123.980 120.570 0.235 0.000 2.466 33 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 33 I C 0.201 176.219 176.117 -0.164 0.000 1.026 33 I CA -1.029 60.311 61.300 0.067 0.000 1.078 33 I CB 1.871 39.885 38.000 0.023 0.000 1.249 33 I HN 0.665 nan 8.210 nan 0.000 0.429 34 N N 4.299 122.808 118.700 -0.318 0.000 2.518 34 N HA 0.019 4.758 4.740 -0.002 0.000 0.266 34 N C 1.078 176.365 175.510 -0.370 0.000 1.196 34 N CA 0.233 52.885 53.050 -0.663 0.000 0.947 34 N CB 1.948 40.196 38.487 -0.399 0.000 1.098 34 N HN 0.597 nan 8.380 nan 0.000 0.450 35 V N 3.683 123.396 119.914 -0.335 0.000 2.439 35 V HA -0.258 3.861 4.120 -0.002 0.000 0.253 35 V C 1.959 177.932 176.094 -0.202 0.000 1.074 35 V CA 2.305 64.430 62.300 -0.292 0.000 1.076 35 V CB -0.436 31.326 31.823 -0.101 0.000 0.664 35 V HN 0.748 nan 8.190 nan 0.000 0.461 36 S N -0.121 115.522 115.700 -0.096 0.000 2.419 36 S HA -0.132 4.337 4.470 -0.002 0.000 0.233 36 S C 1.306 175.871 174.600 -0.059 0.000 1.016 36 S CA 1.504 59.677 58.200 -0.045 0.000 0.974 36 S CB -0.262 62.934 63.200 -0.008 0.000 0.786 36 S HN 0.773 nan 8.310 nan 0.000 0.492 37 D N 0.569 120.919 120.400 -0.083 0.000 2.402 37 D HA 0.207 4.846 4.640 -0.002 0.000 0.216 37 D C -0.046 176.218 176.300 -0.060 0.000 1.128 37 D CA 0.005 53.972 54.000 -0.056 0.000 0.833 37 D CB 0.339 41.114 40.800 -0.042 0.000 0.971 37 D HN 0.148 nan 8.370 nan 0.000 0.503 38 V N 1.639 121.493 119.914 -0.101 0.000 2.686 38 V HA 0.107 4.227 4.120 -0.002 0.000 0.295 38 V C 0.116 176.196 176.094 -0.024 0.000 1.055 38 V CA -0.439 61.809 62.300 -0.087 0.000 1.050 38 V CB 1.505 33.204 31.823 -0.206 0.000 0.984 38 V HN 0.083 nan 8.190 nan 0.000 0.482 39 N N 6.479 125.186 118.700 0.011 0.000 2.469 39 N HA 0.168 4.908 4.740 -0.002 0.000 0.253 39 N C 0.823 176.369 175.510 0.060 0.000 0.970 39 N CA -0.684 52.384 53.050 0.031 0.000 0.940 39 N CB 1.255 39.757 38.487 0.024 0.000 1.128 39 N HN 0.586 nan 8.380 nan 0.000 0.503 40 I N 2.613 123.231 120.570 0.080 0.000 2.194 40 I HA -0.265 3.904 4.170 -0.002 0.000 0.246 40 I C 1.492 177.647 176.117 0.064 0.000 1.093 40 I CA 1.216 62.577 61.300 0.102 0.000 1.355 40 I CB -0.765 37.286 38.000 0.086 0.000 1.046 40 I HN 0.556 nan 8.210 nan 0.000 0.413 41 D N 0.915 121.340 120.400 0.041 0.000 2.104 41 D HA -0.193 4.446 4.640 -0.002 0.000 0.194 41 D C 2.105 178.425 176.300 0.032 0.000 0.994 41 D CA 1.324 55.341 54.000 0.028 0.000 0.830 41 D CB -0.217 40.594 40.800 0.020 0.000 0.959 41 D HN 0.483 nan 8.370 nan 0.000 0.452 42 E N 0.081 120.303 120.200 0.036 0.000 2.150 42 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 42 E C 2.098 178.726 176.600 0.048 0.000 0.985 42 E CA 0.137 56.558 56.400 0.036 0.000 0.814 42 E CB -0.029 29.691 29.700 0.033 0.000 0.752 42 E HN 0.080 nan 8.360 nan 0.000 0.466 43 L N 0.797 122.059 121.223 0.065 0.000 2.093 43 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 43 L C 1.886 178.801 176.870 0.075 0.000 1.085 43 L CA 1.446 56.340 54.840 0.089 0.000 0.755 43 L CB -0.120 42.022 42.059 0.140 0.000 0.904 43 L HN 0.114 nan 8.230 nan 0.000 0.435 44 L N -0.565 120.692 121.223 0.057 0.000 2.549 44 L HA -0.137 4.202 4.340 -0.002 0.000 0.229 44 L C 1.429 178.316 176.870 0.028 0.000 1.158 44 L CA 0.865 55.726 54.840 0.036 0.000 0.842 44 L CB -0.681 41.388 42.059 0.018 0.000 0.952 44 L HN 0.430 nan 8.230 nan 0.000 0.452 45 N N -1.145 117.574 118.700 0.031 0.000 2.398 45 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 45 N C 0.199 175.725 175.510 0.027 0.000 1.122 45 N CA -0.108 52.956 53.050 0.024 0.000 0.866 45 N CB 0.400 38.900 38.487 0.022 0.000 0.970 45 N HN 0.188 nan 8.380 nan 0.000 0.462 46 E N 0.661 120.883 120.200 0.036 0.000 2.366 46 E HA -0.031 4.318 4.350 -0.002 0.000 0.266 46 E C 0.202 176.820 176.600 0.031 0.000 1.051 46 E CA 0.155 56.578 56.400 0.038 0.000 0.884 46 E CB 1.311 31.044 29.700 0.055 0.000 1.006 46 E HN 0.124 nan 8.360 nan 0.000 0.417 47 D N 1.295 121.709 120.400 0.023 0.000 2.162 47 D HA 0.037 4.676 4.640 -0.002 0.000 0.203 47 D C 0.068 176.379 176.300 0.018 0.000 0.967 47 D CA 0.789 54.799 54.000 0.016 0.000 0.840 47 D CB 0.366 41.171 40.800 0.008 0.000 0.972 47 D HN 0.317 nan 8.370 nan 0.000 0.482 48 I N 1.289 121.874 120.570 0.025 0.000 2.466 48 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 48 I C -0.796 175.357 176.117 0.061 0.000 1.026 48 I CA -0.776 60.541 61.300 0.029 0.000 1.078 48 I CB 2.343 40.348 38.000 0.008 0.000 1.249 48 I HN -0.200 nan 8.210 nan 0.000 0.429 49 L N 7.024 128.294 121.223 0.079 0.000 2.272 49 L HA 0.541 4.881 4.340 -0.002 0.000 0.289 49 L C -0.494 176.478 176.870 0.170 0.000 1.032 49 L CA -0.514 54.404 54.840 0.131 0.000 0.810 49 L CB 1.245 43.383 42.059 0.132 0.000 1.205 49 L HN 0.462 nan 8.230 nan 0.000 0.422 50 I N 5.394 126.103 120.570 0.231 0.000 2.328 50 I HA 0.383 4.552 4.170 -0.002 0.000 0.287 50 I C -0.484 175.922 176.117 0.481 0.000 1.012 50 I CA -0.242 61.255 61.300 0.328 0.000 1.195 50 I CB 1.107 39.272 38.000 0.275 0.000 1.350 50 I HN 0.395 nan 8.210 nan 0.000 0.464 51 L N 5.991 127.508 121.223 0.491 0.000 2.362 51 L HA 0.873 5.212 4.340 -0.002 0.000 0.275 51 L C 0.160 177.126 176.870 0.160 0.000 0.998 51 L CA -0.601 54.544 54.840 0.510 0.000 0.820 51 L CB 2.036 44.470 42.059 0.626 0.000 1.270 51 L HN 0.645 nan 8.230 nan 0.000 0.415 52 G N 0.749 109.429 108.800 -0.200 0.000 2.620 52 G HA2 0.632 4.591 3.960 -0.002 0.000 0.301 52 G HA3 0.632 4.591 3.960 -0.002 0.000 0.301 52 G C -1.956 172.605 174.900 -0.565 0.000 1.347 52 G CA -0.489 43.993 45.100 -1.029 0.000 0.971 52 G HN 0.697 nan 8.290 nan 0.000 0.488 53 C N 1.523 120.565 119.300 -0.429 0.000 3.113 53 C HA 0.739 5.198 4.460 -0.002 0.000 0.376 53 C C 0.474 175.496 174.990 0.054 0.000 1.077 53 C CA -0.291 58.500 59.018 -0.378 0.000 1.253 53 C CB 0.716 27.782 27.740 -1.125 0.000 1.637 53 C HN 1.244 nan 8.230 nan 0.000 0.535 54 S N 3.722 119.451 115.700 0.049 0.000 2.608 54 S HA 0.649 5.118 4.470 -0.002 0.000 0.261 54 S C 0.235 174.507 174.600 -0.547 0.000 1.314 54 S CA 0.096 58.221 58.200 -0.125 0.000 0.992 54 S CB 1.007 64.167 63.200 -0.067 0.000 0.935 54 S HN 1.907 nan 8.310 nan 0.000 0.564 55 A N 2.420 124.515 122.820 -1.207 0.000 2.404 55 A HA 0.552 4.871 4.320 -0.002 0.000 0.273 55 A C 0.184 177.372 177.584 -0.659 0.000 1.144 55 A CA -0.500 50.661 52.037 -1.461 0.000 0.806 55 A CB -0.355 17.648 19.000 -1.661 0.000 1.080 55 A HN 0.738 nan 8.150 nan 0.000 0.509 56 M N 0.749 120.097 119.600 -0.419 0.000 2.792 56 M HA 0.354 4.833 4.480 -0.002 0.000 0.294 56 M C 0.662 176.876 176.300 -0.143 0.000 1.215 56 M CA -0.551 54.608 55.300 -0.236 0.000 0.883 56 M CB 0.617 33.093 32.600 -0.205 0.000 1.620 56 M HN 0.668 nan 8.290 nan 0.000 0.511 57 T N 2.374 116.895 114.554 -0.055 0.000 2.591 57 T HA -0.077 4.272 4.350 -0.002 0.000 0.245 57 T C -0.228 174.486 174.700 0.024 0.000 1.031 57 T CA 0.724 62.837 62.100 0.022 0.000 1.187 57 T CB -0.643 68.242 68.868 0.028 0.000 1.014 57 T HN 0.576 nan 8.240 nan 0.000 0.488 58 D N 2.390 122.832 120.400 0.070 0.000 2.800 58 D HA -0.143 4.496 4.640 -0.002 0.000 0.232 58 D C 0.304 176.634 176.300 0.050 0.000 1.137 58 D CA 1.072 55.115 54.000 0.071 0.000 0.718 58 D CB -0.898 39.935 40.800 0.056 0.000 1.084 58 D HN 0.838 nan 8.370 nan 0.000 0.432 59 E N -2.842 117.370 120.200 0.019 0.000 2.246 59 E HA -0.208 4.141 4.350 -0.002 0.000 0.211 59 E C 0.282 176.947 176.600 0.108 0.000 1.278 59 E CA 1.188 57.618 56.400 0.050 0.000 0.694 59 E CB -1.901 27.861 29.700 0.104 0.000 1.166 59 E HN 0.573 nan 8.360 nan 0.000 0.370 60 V N -3.419 116.521 119.914 0.044 0.000 3.158 60 V HA 0.665 4.784 4.120 -0.002 0.000 0.311 60 V C 0.711 176.828 176.094 0.039 0.000 1.181 60 V CA -1.346 60.988 62.300 0.057 0.000 1.054 60 V CB 2.226 34.051 31.823 0.005 0.000 1.085 60 V HN 0.174 nan 8.190 nan 0.000 0.446 61 L N 1.265 122.501 121.223 0.020 0.000 2.436 61 L HA 0.372 4.711 4.340 -0.002 0.000 0.265 61 L C 0.913 177.712 176.870 -0.118 0.000 1.168 61 L CA -0.120 54.700 54.840 -0.034 0.000 0.815 61 L CB 0.517 42.553 42.059 -0.038 0.000 1.109 61 L HN 0.817 nan 8.230 nan 0.000 0.462 62 E N 2.075 122.130 120.200 -0.243 0.000 2.529 62 E HA -0.091 4.258 4.350 -0.002 0.000 0.259 62 E C 0.414 176.832 176.600 -0.302 0.000 0.966 62 E CA 0.387 56.500 56.400 -0.477 0.000 0.937 62 E CB 0.801 29.812 29.700 -1.147 0.000 0.923 62 E HN 0.560 nan 8.360 nan 0.000 0.468 63 E N 2.082 122.124 120.200 -0.264 0.000 2.112 63 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 63 E C 1.781 178.302 176.600 -0.132 0.000 0.979 63 E CA 1.240 57.548 56.400 -0.153 0.000 0.814 63 E CB 0.060 29.695 29.700 -0.108 0.000 0.762 63 E HN 0.597 nan 8.360 nan 0.000 0.460 64 S N 0.222 115.820 115.700 -0.171 0.000 2.436 64 S HA -0.035 4.434 4.470 -0.002 0.000 0.228 64 S C 1.616 176.170 174.600 -0.077 0.000 1.014 64 S CA 0.712 58.851 58.200 -0.102 0.000 0.950 64 S CB 0.141 63.297 63.200 -0.074 0.000 0.784 64 S HN 0.188 nan 8.310 nan 0.000 0.504 65 E N -1.097 119.026 120.200 -0.128 0.000 2.564 65 E HA 0.274 4.623 4.350 -0.002 0.000 0.203 65 E C 1.376 177.993 176.600 0.028 0.000 0.867 65 E CA -0.018 56.362 56.400 -0.032 0.000 1.250 65 E CB -0.301 29.424 29.700 0.042 0.000 1.215 65 E HN 0.394 nan 8.360 nan 0.000 0.566 66 F N 2.795 122.647 119.950 -0.165 0.000 2.084 66 F HA -0.141 4.386 4.527 -0.001 0.000 0.296 66 F C 2.466 178.304 175.800 0.063 0.000 1.111 66 F CA 2.035 60.036 58.000 0.003 0.000 1.224 66 F CB 0.165 39.125 39.000 -0.067 0.000 0.991 66 F HN -0.046 nan 8.300 nan 0.000 0.471 67 E N 0.432 120.675 120.200 0.071 0.000 2.049 67 E HA -0.210 4.139 4.350 -0.002 0.000 0.198 67 E C -0.616 175.957 176.600 -0.046 0.000 1.007 67 E CA 2.047 58.445 56.400 -0.004 0.000 0.809 67 E CB -1.465 28.227 29.700 -0.014 0.000 0.749 67 E HN 0.203 nan 8.360 nan 0.000 0.450 68 P HA -0.110 nan 4.420 nan 0.000 0.216 68 P C 1.150 178.434 177.300 -0.027 0.000 1.150 68 P CA 1.250 64.336 63.100 -0.024 0.000 0.837 68 P CB -0.233 31.465 31.700 -0.003 0.000 0.786 69 F N 0.215 120.057 119.950 -0.180 0.000 2.134 69 F HA -0.164 4.362 4.527 -0.001 0.000 0.299 69 F C 1.838 177.505 175.800 -0.222 0.000 1.097 69 F CA 1.401 59.272 58.000 -0.214 0.000 1.264 69 F CB -0.865 37.955 39.000 -0.299 0.000 1.001 69 F HN -0.254 nan 8.300 nan 0.000 0.479 70 I N 1.099 121.319 120.570 -0.583 0.000 2.226 70 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 70 I C 2.369 178.288 176.117 -0.329 0.000 1.100 70 I CA 1.367 62.353 61.300 -0.523 0.000 1.374 70 I CB -1.375 36.512 38.000 -0.189 0.000 1.057 70 I HN 0.288 nan 8.210 nan 0.000 0.413 71 E N 0.390 120.465 120.200 -0.208 0.000 2.077 71 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 71 E C 2.043 178.507 176.600 -0.226 0.000 0.989 71 E CA 1.077 57.374 56.400 -0.173 0.000 0.800 71 E CB -0.156 29.489 29.700 -0.092 0.000 0.746 71 E HN 0.562 nan 8.360 nan 0.000 0.452 72 E N 0.790 120.864 120.200 -0.210 0.000 2.077 72 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 72 E C 2.297 178.763 176.600 -0.223 0.000 0.989 72 E CA 1.096 57.391 56.400 -0.174 0.000 0.800 72 E CB -0.088 29.551 29.700 -0.101 0.000 0.746 72 E HN 0.358 nan 8.360 nan 0.000 0.452 73 I N -1.081 119.289 120.570 -0.332 0.000 3.251 73 I HA -0.037 4.132 4.170 -0.002 0.000 0.277 73 I C 2.210 178.129 176.117 -0.330 0.000 1.268 73 I CA 0.764 61.879 61.300 -0.308 0.000 1.449 73 I CB -0.201 37.568 38.000 -0.385 0.000 1.083 73 I HN -0.036 nan 8.210 nan 0.000 0.464 74 S N 1.963 117.385 115.700 -0.463 0.000 2.392 74 S HA -0.259 4.210 4.470 -0.002 0.000 0.232 74 S C 1.966 176.222 174.600 -0.573 0.000 1.041 74 S CA 2.142 59.861 58.200 -0.802 0.000 1.026 74 S CB -1.660 60.786 63.200 -1.257 0.000 0.845 74 S HN 0.736 nan 8.310 nan 0.000 0.465 75 T N -1.169 113.178 114.554 -0.345 0.000 3.100 75 T HA 0.278 4.627 4.350 -0.002 0.000 0.253 75 T C 1.025 175.645 174.700 -0.135 0.000 1.118 75 T CA 0.009 61.985 62.100 -0.206 0.000 1.058 75 T CB -0.205 68.573 68.868 -0.149 0.000 0.953 75 T HN 0.583 nan 8.240 nan 0.000 0.515 76 K N 1.293 121.610 120.400 -0.138 0.000 2.478 76 K HA 0.398 4.717 4.320 -0.002 0.000 0.205 76 K C 0.923 177.483 176.600 -0.066 0.000 1.033 76 K CA -0.034 56.202 56.287 -0.086 0.000 1.091 76 K CB 0.355 32.809 32.500 -0.076 0.000 0.844 76 K HN 0.546 nan 8.250 nan 0.000 0.507 77 I N -3.179 117.349 120.570 -0.070 0.000 4.050 77 I HA 0.209 4.378 4.170 -0.002 0.000 0.327 77 I C 0.333 176.450 176.117 0.000 0.000 1.473 77 I CA -0.554 60.727 61.300 -0.031 0.000 1.124 77 I CB 0.888 38.868 38.000 -0.032 0.000 1.129 77 I HN -0.164 nan 8.210 nan 0.000 0.428 78 S N 1.897 117.596 115.700 -0.001 0.000 2.546 78 S HA 0.360 4.829 4.470 -0.002 0.000 0.290 78 S C 1.501 176.107 174.600 0.010 0.000 1.290 78 S CA 1.257 59.467 58.200 0.016 0.000 1.069 78 S CB 0.158 63.365 63.200 0.011 0.000 0.846 78 S HN 1.001 nan 8.310 nan 0.000 0.495 79 G N 3.963 112.771 108.800 0.013 0.000 2.205 79 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.261 79 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.261 79 G C 0.117 175.021 174.900 0.007 0.000 0.980 79 G CA 0.389 45.494 45.100 0.007 0.000 0.632 79 G HN 0.703 nan 8.290 nan 0.000 0.533 80 K N 0.690 121.096 120.400 0.010 0.000 2.154 80 K HA 0.416 4.735 4.320 -0.002 0.000 0.264 80 K C 0.385 176.991 176.600 0.010 0.000 1.008 80 K CA -0.276 56.017 56.287 0.011 0.000 0.937 80 K CB 0.728 33.237 32.500 0.015 0.000 1.002 80 K HN 0.163 nan 8.250 nan 0.000 0.469 81 K N 1.526 121.931 120.400 0.009 0.000 2.205 81 K HA 0.280 4.599 4.320 -0.002 0.000 0.279 81 K C -0.424 176.183 176.600 0.013 0.000 1.027 81 K CA -0.591 55.698 56.287 0.004 0.000 0.932 81 K CB 1.254 33.753 32.500 -0.003 0.000 1.032 81 K HN 0.359 nan 8.250 nan 0.000 0.466 82 V N -1.505 118.413 119.914 0.006 0.000 2.925 82 V HA 0.875 4.994 4.120 -0.002 0.000 0.311 82 V C -1.208 174.899 176.094 0.022 0.000 1.104 82 V CA -1.050 61.263 62.300 0.020 0.000 0.954 82 V CB 1.802 33.624 31.823 -0.002 0.000 1.022 82 V HN 0.795 nan 8.190 nan 0.000 0.427 83 A N 4.531 127.399 122.820 0.079 0.000 2.356 83 A HA 0.932 5.251 4.320 -0.002 0.000 0.310 83 A C -0.956 176.799 177.584 0.285 0.000 1.075 83 A CA -0.702 51.433 52.037 0.163 0.000 0.746 83 A CB 1.305 20.342 19.000 0.061 0.000 1.221 83 A HN 1.049 nan 8.150 nan 0.000 0.443 84 L N 2.260 123.648 121.223 0.274 0.000 2.342 84 L HA 0.897 5.236 4.340 -0.002 0.000 0.271 84 L C -0.546 176.498 176.870 0.291 0.000 1.008 84 L CA -0.722 54.212 54.840 0.156 0.000 0.818 84 L CB 1.734 43.634 42.059 -0.264 0.000 1.296 84 L HN 0.859 nan 8.230 nan 0.000 0.427 85 F N -0.395 119.619 119.950 0.106 0.000 2.711 85 F HA 0.980 5.506 4.527 -0.002 0.000 0.313 85 F C -0.380 175.526 175.800 0.177 0.000 1.141 85 F CA -0.776 57.239 58.000 0.025 0.000 0.941 85 F CB 1.817 40.810 39.000 -0.012 0.000 1.349 85 F HN 0.611 nan 8.300 nan 0.000 0.464 86 G N 0.260 109.250 108.800 0.317 0.000 2.340 86 G HA2 0.468 4.427 3.960 -0.002 0.000 0.298 86 G HA3 0.468 4.427 3.960 -0.002 0.000 0.298 86 G C -2.205 172.984 174.900 0.481 0.000 1.498 86 G CA -0.411 44.910 45.100 0.370 0.000 0.847 86 G HN 0.916 nan 8.290 nan 0.000 0.594 87 S N -0.881 114.992 115.700 0.287 0.000 2.608 87 S HA 0.909 5.378 4.470 -0.002 0.000 0.291 87 S C -0.602 173.978 174.600 -0.033 0.000 1.146 87 S CA -0.494 57.794 58.200 0.148 0.000 1.043 87 S CB 0.845 64.050 63.200 0.010 0.000 1.037 87 S HN 1.528 nan 8.310 nan 0.000 0.520 88 Y N 0.075 120.222 120.300 -0.255 0.000 2.644 88 Y HA 0.828 5.378 4.550 -0.000 0.000 0.338 88 Y C 0.402 176.095 175.900 -0.344 0.000 1.119 88 Y CA -0.631 57.160 58.100 -0.515 0.000 1.060 88 Y CB 0.623 38.724 38.460 -0.599 0.000 1.294 88 Y HN 0.611 nan 8.280 nan 0.000 0.472 89 G N 0.194 108.715 108.800 -0.465 0.000 2.529 89 G HA2 0.106 4.066 3.960 -0.002 0.000 0.220 89 G HA3 0.106 4.066 3.960 -0.002 0.000 0.220 89 G C 0.028 174.848 174.900 -0.135 0.000 1.976 89 G CA -0.049 44.829 45.100 -0.370 0.000 0.789 89 G HN 0.967 nan 8.290 nan 0.000 0.695 90 W N 1.645 122.959 121.300 0.022 0.000 3.003 90 W HA 0.555 5.213 4.660 -0.003 0.000 0.257 90 W C 1.007 177.603 176.519 0.128 0.000 1.308 90 W CA -0.353 57.026 57.345 0.057 0.000 1.529 90 W CB -0.434 29.039 29.460 0.022 0.000 1.115 90 W HN 0.354 nan 8.180 nan 0.000 0.659 91 G N 1.547 110.374 108.800 0.044 0.000 2.494 91 G HA2 0.247 4.206 3.960 -0.002 0.000 0.270 91 G HA3 0.247 4.206 3.960 -0.002 0.000 0.270 91 G C -0.285 174.723 174.900 0.180 0.000 1.423 91 G CA 0.251 45.422 45.100 0.117 0.000 1.055 91 G HN 0.204 nan 8.290 nan 0.000 0.536 92 D N -3.543 116.887 120.400 0.050 0.000 2.599 92 D HA 0.330 4.969 4.640 -0.002 0.000 0.249 92 D C 1.121 177.317 176.300 -0.174 0.000 1.313 92 D CA 0.393 54.381 54.000 -0.019 0.000 0.815 92 D CB 0.070 40.895 40.800 0.041 0.000 1.077 92 D HN 1.198 nan 8.370 nan 0.000 0.492 93 G N 1.032 109.696 108.800 -0.227 0.000 2.144 93 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.218 93 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.218 93 G C 1.050 175.954 174.900 0.006 0.000 0.988 93 G CA 0.382 45.410 45.100 -0.121 0.000 0.659 93 G HN 0.416 nan 8.290 nan 0.000 0.522 94 K N 0.512 120.963 120.400 0.085 0.000 2.063 94 K HA -0.106 4.213 4.320 -0.002 0.000 0.208 94 K C 2.120 178.787 176.600 0.111 0.000 1.048 94 K CA 2.469 58.799 56.287 0.071 0.000 0.928 94 K CB -0.728 31.820 32.500 0.080 0.000 0.713 94 K HN 0.885 nan 8.250 nan 0.000 0.442 95 W N -0.164 121.086 121.300 -0.084 0.000 2.350 95 W HA -0.199 4.460 4.660 -0.001 0.000 0.289 95 W C 1.693 178.215 176.519 0.004 0.000 1.215 95 W CA 1.115 58.425 57.345 -0.057 0.000 1.236 95 W CB -0.393 29.012 29.460 -0.091 0.000 1.130 95 W HN 0.139 nan 8.180 nan 0.000 0.541 96 M N 1.566 120.589 119.600 -0.961 0.000 2.236 96 M HA 0.061 4.540 4.480 -0.002 0.000 0.266 96 M C 2.239 178.306 176.300 -0.389 0.000 1.070 96 M CA 1.639 56.341 55.300 -0.995 0.000 1.137 96 M CB -0.602 31.241 32.600 -1.261 0.000 1.378 96 M HN -0.003 nan 8.290 nan 0.000 0.426 97 R N 0.020 120.363 120.500 -0.262 0.000 2.081 97 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 97 R C 1.642 177.885 176.300 -0.096 0.000 1.131 97 R CA 1.645 57.657 56.100 -0.147 0.000 0.960 97 R CB -0.658 29.584 30.300 -0.095 0.000 0.856 97 R HN 0.414 nan 8.270 nan 0.000 0.436 98 D N 0.088 120.450 120.400 -0.064 0.000 2.117 98 D HA -0.146 4.494 4.640 -0.002 0.000 0.198 98 D C 1.579 177.901 176.300 0.036 0.000 0.982 98 D CA 0.796 54.787 54.000 -0.016 0.000 0.828 98 D CB -0.248 40.560 40.800 0.013 0.000 0.967 98 D HN 0.035 nan 8.370 nan 0.000 0.464 99 F N 2.075 121.915 119.950 -0.184 0.000 2.134 99 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 99 F C 2.241 177.956 175.800 -0.143 0.000 1.097 99 F CA 1.314 59.222 58.000 -0.153 0.000 1.264 99 F CB -0.509 38.353 39.000 -0.229 0.000 1.001 99 F HN -0.012 nan 8.300 nan 0.000 0.479 100 E N 0.037 120.171 120.200 -0.110 0.000 2.051 100 E HA -0.276 4.074 4.350 -0.002 0.000 0.192 100 E C 2.274 178.792 176.600 -0.137 0.000 0.991 100 E CA 1.432 57.715 56.400 -0.195 0.000 0.799 100 E CB -0.459 29.137 29.700 -0.173 0.000 0.748 100 E HN 0.606 nan 8.360 nan 0.000 0.449 101 E N 0.671 120.811 120.200 -0.100 0.000 2.085 101 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 101 E C 2.325 178.835 176.600 -0.150 0.000 0.994 101 E CA 0.882 57.221 56.400 -0.102 0.000 0.801 101 E CB -0.108 29.546 29.700 -0.077 0.000 0.743 101 E HN 0.134 nan 8.360 nan 0.000 0.453 102 R N -0.263 120.146 120.500 -0.153 0.000 2.073 102 R HA -0.140 4.199 4.340 -0.002 0.000 0.234 102 R C 2.320 178.310 176.300 -0.517 0.000 1.134 102 R CA 1.704 57.610 56.100 -0.323 0.000 0.952 102 R CB -0.120 30.078 30.300 -0.170 0.000 0.850 102 R HN 0.256 nan 8.270 nan 0.000 0.433 103 M N 0.900 120.350 119.600 -0.250 0.000 2.159 103 M HA -0.147 4.332 4.480 -0.002 0.000 0.263 103 M C 1.828 178.056 176.300 -0.120 0.000 1.063 103 M CA 1.257 56.469 55.300 -0.148 0.000 1.110 103 M CB -1.411 31.105 32.600 -0.139 0.000 1.374 103 M HN 0.197 nan 8.290 nan 0.000 0.411 104 N N 0.477 119.094 118.700 -0.138 0.000 2.120 104 N HA -0.083 4.656 4.740 -0.002 0.000 0.188 104 N C 1.781 177.240 175.510 -0.084 0.000 1.024 104 N CA 1.627 54.624 53.050 -0.088 0.000 0.852 104 N CB -0.271 38.165 38.487 -0.085 0.000 1.003 104 N HN 0.445 nan 8.380 nan 0.000 0.424 105 G N -0.638 108.064 108.800 -0.163 0.000 2.470 105 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.220 105 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.220 105 G C 0.803 175.683 174.900 -0.033 0.000 1.121 105 G CA 0.464 45.479 45.100 -0.142 0.000 0.766 105 G HN 0.334 nan 8.290 nan 0.000 0.553 106 Y N 0.173 120.464 120.300 -0.015 0.000 2.490 106 Y HA 0.326 4.875 4.550 -0.002 0.000 0.281 106 Y C 2.129 178.016 175.900 -0.023 0.000 1.174 106 Y CA -0.654 57.434 58.100 -0.020 0.000 1.295 106 Y CB -0.099 38.346 38.460 -0.025 0.000 1.062 106 Y HN 0.288 nan 8.280 nan 0.000 0.522 107 G N -1.274 107.590 108.800 0.106 0.000 2.157 107 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.239 107 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.239 107 G C 0.206 175.130 174.900 0.039 0.000 0.982 107 G CA -0.158 44.975 45.100 0.056 0.000 0.650 107 G HN 0.281 nan 8.290 nan 0.000 0.527 108 C N 0.035 119.361 119.300 0.044 0.000 2.580 108 C HA 0.621 5.080 4.460 -0.002 0.000 0.371 108 C C 1.087 176.075 174.990 -0.003 0.000 1.308 108 C CA -0.495 58.536 59.018 0.022 0.000 2.428 108 C CB 1.339 29.093 27.740 0.024 0.000 2.529 108 C HN 0.419 nan 8.230 nan 0.000 0.657 109 V N 2.612 122.522 119.914 -0.007 0.000 2.334 109 V HA 0.215 4.334 4.120 -0.002 0.000 0.281 109 V C -0.072 176.010 176.094 -0.021 0.000 1.016 109 V CA -0.284 62.008 62.300 -0.014 0.000 0.832 109 V CB 1.154 32.971 31.823 -0.009 0.000 0.999 109 V HN 0.691 nan 8.190 nan 0.000 0.439 110 V N 6.663 126.557 119.914 -0.032 0.000 2.370 110 V HA 0.022 4.142 4.120 -0.002 0.000 0.257 110 V C 1.449 177.533 176.094 -0.017 0.000 1.064 110 V CA 0.432 62.711 62.300 -0.036 0.000 0.975 110 V CB 1.085 32.871 31.823 -0.061 0.000 1.067 110 V HN 0.862 nan 8.190 nan 0.000 0.485 111 V N 1.493 121.400 119.914 -0.011 0.000 2.515 111 V HA 0.062 4.181 4.120 -0.002 0.000 0.250 111 V C 0.795 176.888 176.094 -0.001 0.000 1.058 111 V CA 1.353 63.645 62.300 -0.014 0.000 1.064 111 V CB -0.245 31.558 31.823 -0.032 0.000 0.675 111 V HN 0.745 nan 8.190 nan 0.000 0.461 112 E N -0.381 119.841 120.200 0.036 0.000 2.433 112 E HA 0.433 4.782 4.350 -0.002 0.000 0.273 112 E C -0.751 175.926 176.600 0.127 0.000 0.950 112 E CA -0.510 55.943 56.400 0.089 0.000 0.796 112 E CB 1.985 31.762 29.700 0.129 0.000 1.330 112 E HN 0.271 nan 8.360 nan 0.000 0.455 113 T N 2.983 117.612 114.554 0.125 0.000 2.916 113 T HA 0.216 4.566 4.350 -0.002 0.000 0.303 113 T C -2.268 172.483 174.700 0.086 0.000 1.025 113 T CA -0.783 61.357 62.100 0.067 0.000 1.142 113 T CB 0.242 69.133 68.868 0.039 0.000 0.947 113 T HN 0.050 nan 8.240 nan 0.000 0.544 114 P HA 0.137 nan 4.420 nan 0.000 0.266 114 P C -0.672 176.511 177.300 -0.195 0.000 1.195 114 P CA -0.551 62.505 63.100 -0.073 0.000 0.768 114 P CB 0.376 31.984 31.700 -0.153 0.000 0.838 115 L N 5.735 126.708 121.223 -0.417 0.000 2.260 115 L HA 0.461 4.800 4.340 -0.002 0.000 0.289 115 L C -0.392 176.405 176.870 -0.122 0.000 1.057 115 L CA -0.195 54.376 54.840 -0.449 0.000 0.811 115 L CB -0.349 41.095 42.059 -1.026 0.000 1.184 115 L HN 0.252 nan 8.230 nan 0.000 0.429 116 I N 3.574 124.142 120.570 -0.003 0.000 2.509 116 I HA 0.797 4.966 4.170 -0.002 0.000 0.293 116 I C -1.327 174.974 176.117 0.307 0.000 1.020 116 I CA -0.841 60.591 61.300 0.221 0.000 1.088 116 I CB 2.110 40.219 38.000 0.183 0.000 1.267 116 I HN 0.274 nan 8.210 nan 0.000 0.430 117 V N 4.965 125.092 119.914 0.354 0.000 2.709 117 V HA 0.330 4.449 4.120 -0.002 0.000 0.308 117 V C -0.295 175.761 176.094 -0.064 0.000 1.062 117 V CA -0.518 61.879 62.300 0.162 0.000 0.901 117 V CB 1.875 33.737 31.823 0.066 0.000 1.003 117 V HN 0.887 nan 8.190 nan 0.000 0.425 118 Q N 4.819 124.422 119.800 -0.328 0.000 2.293 118 Q HA 0.271 4.611 4.340 -0.002 0.000 0.263 118 Q C 0.454 176.248 176.000 -0.343 0.000 1.002 118 Q CA 0.156 55.531 55.803 -0.713 0.000 0.910 118 Q CB 0.358 28.741 28.738 -0.592 0.000 1.185 118 Q HN 0.855 nan 8.270 nan 0.000 0.401 119 N N 1.983 120.490 118.700 -0.323 0.000 1.220 119 N HA -0.312 4.427 4.740 -0.002 0.000 0.114 119 N C -0.470 174.974 175.510 -0.110 0.000 0.835 119 N CA 1.235 54.180 53.050 -0.175 0.000 0.863 119 N CB -0.625 37.783 38.487 -0.131 0.000 0.992 119 N HN 0.828 nan 8.380 nan 0.000 0.632 120 E N 4.155 124.309 120.200 -0.077 0.000 2.360 120 E HA 0.141 4.490 4.350 -0.002 0.000 0.269 120 E C -2.079 174.493 176.600 -0.046 0.000 1.022 120 E CA -1.302 55.066 56.400 -0.054 0.000 0.887 120 E CB 0.547 30.220 29.700 -0.045 0.000 0.990 120 E HN 0.154 nan 8.360 nan 0.000 0.426 121 P HA 0.020 nan 4.420 nan 0.000 0.252 121 P C -0.641 176.644 177.300 -0.025 0.000 1.727 121 P CA 0.162 63.248 63.100 -0.025 0.000 1.134 121 P CB 0.712 32.401 31.700 -0.018 0.000 1.876 122 D N 3.174 123.559 120.400 -0.025 0.000 2.278 122 D HA -0.137 4.502 4.640 -0.002 0.000 0.228 122 D C 1.749 178.039 176.300 -0.016 0.000 1.020 122 D CA 0.976 54.963 54.000 -0.021 0.000 0.922 122 D CB -0.106 40.681 40.800 -0.022 0.000 1.051 122 D HN 0.336 nan 8.370 nan 0.000 0.452 123 E N -0.089 120.103 120.200 -0.014 0.000 2.347 123 E HA -0.006 4.343 4.350 -0.002 0.000 0.196 123 E C 1.348 177.945 176.600 -0.005 0.000 1.008 123 E CA 0.868 57.263 56.400 -0.008 0.000 0.852 123 E CB -0.170 29.526 29.700 -0.006 0.000 0.783 123 E HN 0.244 nan 8.360 nan 0.000 0.505 124 A N 1.113 123.929 122.820 -0.007 0.000 2.337 124 A HA 0.061 4.380 4.320 -0.002 0.000 0.227 124 A C 1.534 179.114 177.584 -0.006 0.000 1.259 124 A CA -0.203 51.832 52.037 -0.003 0.000 0.870 124 A CB -0.200 18.799 19.000 -0.000 0.000 0.927 124 A HN 0.206 nan 8.150 nan 0.000 0.497 125 E N -0.520 119.674 120.200 -0.010 0.000 2.058 125 E HA -0.290 4.059 4.350 -0.002 0.000 0.194 125 E C 1.996 178.592 176.600 -0.007 0.000 0.997 125 E CA 1.616 58.008 56.400 -0.013 0.000 0.801 125 E CB -0.024 29.667 29.700 -0.015 0.000 0.746 125 E HN 0.663 nan 8.360 nan 0.000 0.450 126 Q N 1.028 120.827 119.800 -0.002 0.000 2.124 126 Q HA -0.166 4.173 4.340 -0.002 0.000 0.202 126 Q C 1.422 177.430 176.000 0.014 0.000 0.977 126 Q CA 1.529 57.335 55.803 0.004 0.000 0.850 126 Q CB -0.041 28.700 28.738 0.005 0.000 0.901 126 Q HN 0.193 nan 8.270 nan 0.000 0.429 127 D N -1.011 119.397 120.400 0.013 0.000 2.149 127 D HA -0.158 4.481 4.640 -0.002 0.000 0.198 127 D C 1.811 178.132 176.300 0.036 0.000 0.990 127 D CA 1.310 55.324 54.000 0.023 0.000 0.839 127 D CB -0.443 40.364 40.800 0.010 0.000 0.948 127 D HN 0.336 nan 8.370 nan 0.000 0.460 128 C N 0.507 119.813 119.300 0.011 0.000 2.453 128 C HA -0.035 4.424 4.460 -0.002 0.000 0.277 128 C C 2.880 177.897 174.990 0.044 0.000 1.262 128 C CA -0.094 58.928 59.018 0.007 0.000 1.718 128 C CB -0.945 26.772 27.740 -0.039 0.000 2.031 128 C HN 0.330 nan 8.230 nan 0.000 0.480 129 I N 0.974 121.555 120.570 0.018 0.000 2.208 129 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 129 I C 2.569 178.705 176.117 0.031 0.000 1.097 129 I CA 1.422 62.728 61.300 0.012 0.000 1.363 129 I CB -0.565 37.434 38.000 -0.000 0.000 1.051 129 I HN 0.351 nan 8.210 nan 0.000 0.413 130 E N 0.352 120.583 120.200 0.051 0.000 2.153 130 E HA -0.224 4.126 4.350 -0.002 0.000 0.194 130 E C 1.988 178.646 176.600 0.097 0.000 0.988 130 E CA 1.165 57.600 56.400 0.058 0.000 0.811 130 E CB -0.410 29.325 29.700 0.057 0.000 0.746 130 E HN 0.441 nan 8.360 nan 0.000 0.466 131 F N 1.416 121.343 119.950 -0.038 0.000 2.134 131 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 131 F C 2.204 177.974 175.800 -0.051 0.000 1.097 131 F CA 1.700 59.675 58.000 -0.041 0.000 1.264 131 F CB -0.574 38.394 39.000 -0.052 0.000 1.001 131 F HN 0.014 nan 8.300 nan 0.000 0.479 132 G N 0.233 109.022 108.800 -0.019 0.000 2.418 132 G HA2 -0.257 3.703 3.960 -0.002 0.000 0.217 132 G HA3 -0.257 3.703 3.960 -0.002 0.000 0.217 132 G C 1.773 176.600 174.900 -0.121 0.000 1.158 132 G CA 0.778 45.807 45.100 -0.119 0.000 0.771 132 G HN 0.340 nan 8.290 nan 0.000 0.545 133 K N 0.371 120.731 120.400 -0.068 0.000 2.097 133 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 133 K C 2.522 179.075 176.600 -0.079 0.000 1.049 133 K CA 1.048 57.301 56.287 -0.057 0.000 0.933 133 K CB -0.113 32.371 32.500 -0.027 0.000 0.717 133 K HN 0.227 nan 8.250 nan 0.000 0.442 134 K N 0.820 121.157 120.400 -0.104 0.000 2.057 134 K HA -0.060 4.260 4.320 -0.002 0.000 0.206 134 K C 2.101 178.601 176.600 -0.166 0.000 1.050 134 K CA 1.121 57.338 56.287 -0.117 0.000 0.935 134 K CB -0.100 32.336 32.500 -0.108 0.000 0.715 134 K HN 0.085 nan 8.250 nan 0.000 0.439 135 I N 0.997 121.407 120.570 -0.267 0.000 2.286 135 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 135 I C 2.332 178.366 176.117 -0.137 0.000 1.115 135 I CA 0.954 62.106 61.300 -0.247 0.000 1.392 135 I CB -0.317 37.484 38.000 -0.332 0.000 1.065 135 I HN 0.140 nan 8.210 nan 0.000 0.418 136 A N 0.404 123.156 122.820 -0.113 0.000 2.125 136 A HA -0.152 4.167 4.320 -0.002 0.000 0.219 136 A C 1.716 179.268 177.584 -0.055 0.000 1.156 136 A CA 1.532 53.527 52.037 -0.070 0.000 0.671 136 A CB -0.513 18.453 19.000 -0.057 0.000 0.794 136 A HN 0.391 nan 8.150 nan 0.000 0.459 137 N N -0.603 118.061 118.700 -0.061 0.000 2.270 137 N HA 0.266 5.005 4.740 -0.002 0.000 0.198 137 N C 0.215 175.700 175.510 -0.042 0.000 1.117 137 N CA 0.073 53.096 53.050 -0.045 0.000 0.845 137 N CB -0.005 38.457 38.487 -0.041 0.000 0.980 137 N HN 0.514 nan 8.380 nan 0.000 0.486 138 I N 0.000 120.540 120.570 -0.050 0.000 2.984 138 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 138 I CA 0.000 61.275 61.300 -0.042 0.000 1.566 138 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 138 I HN 0.000 nan 8.210 nan 0.000 0.494