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 1lmc_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVYDRcELAR ALKASGMDGY AGNSLPNWVc LSKWESSYNT QATNRNTDGS DATA SEQUENCE TDYGIFQINS RYWcDDGRTP GAKNVcGIRc SQLLTDDLTV AIRcAKRVVL DATA SEQUENCE DPNGIGAWVA WRLHcQNQDL RSYVAGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.621 176.600 0.036 0.000 0.988 1 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 1 K CB 0.000 32.436 32.500 -0.106 0.000 1.064 2 V N 4.522 124.429 119.914 -0.011 0.000 2.318 2 V HA 0.319 4.438 4.120 -0.001 0.000 0.271 2 V C -0.628 175.482 176.094 0.025 0.000 1.030 2 V CA -0.588 61.752 62.300 0.066 0.000 0.844 2 V CB -0.004 31.851 31.823 0.052 0.000 1.015 2 V HN 0.556 nan 8.190 nan 0.000 0.460 3 Y N 2.355 122.653 120.300 -0.003 0.000 2.326 3 Y HA 0.244 4.794 4.550 -0.001 0.000 0.333 3 Y C 0.791 176.593 175.900 -0.165 0.000 1.240 3 Y CA -0.348 57.703 58.100 -0.081 0.000 1.365 3 Y CB 0.541 38.933 38.460 -0.113 0.000 1.289 3 Y HN 0.752 nan 8.280 nan 0.000 0.548 4 D N 1.287 121.649 120.400 -0.063 0.000 2.345 4 D HA 0.096 4.736 4.640 -0.001 0.000 0.247 4 D C 1.315 177.432 176.300 -0.304 0.000 1.108 4 D CA -0.263 53.651 54.000 -0.144 0.000 0.894 4 D CB 0.858 41.602 40.800 -0.092 0.000 1.203 4 D HN 0.556 nan 8.370 nan 0.000 0.430 5 R N 2.575 122.804 120.500 -0.451 0.000 2.091 5 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 5 R C 1.446 177.618 176.300 -0.213 0.000 1.136 5 R CA 1.808 57.592 56.100 -0.527 0.000 0.959 5 R CB -0.555 29.587 30.300 -0.264 0.000 0.856 5 R HN 0.654 nan 8.270 nan 0.000 0.437 6 c N 0.394 118.929 118.600 -0.109 0.000 2.464 6 c HA 0.020 4.590 4.570 -0.001 0.000 0.278 6 c C 2.474 176.551 174.090 -0.022 0.000 1.375 6 c CA 0.472 56.776 56.329 -0.042 0.000 1.761 6 c CB -0.573 41.922 42.510 -0.025 0.000 1.944 6 c HN 0.639 nan 8.230 nan 0.000 0.509 7 E N 0.743 120.932 120.200 -0.020 0.000 2.077 7 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 7 E C 2.043 178.711 176.600 0.113 0.000 0.989 7 E CA 1.120 57.551 56.400 0.051 0.000 0.800 7 E CB -0.145 29.584 29.700 0.047 0.000 0.746 7 E HN 0.527 nan 8.360 nan 0.000 0.452 8 L N 0.788 122.043 121.223 0.053 0.000 2.072 8 L HA 0.004 4.343 4.340 -0.001 0.000 0.205 8 L C 2.309 179.147 176.870 -0.054 0.000 1.079 8 L CA 2.038 56.828 54.840 -0.082 0.000 0.752 8 L CB -0.672 41.267 42.059 -0.200 0.000 0.906 8 L HN 0.158 nan 8.230 nan 0.000 0.436 9 A N -0.163 122.644 122.820 -0.022 0.000 1.908 9 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 9 A C 2.412 180.005 177.584 0.014 0.000 1.181 9 A CA 1.951 54.000 52.037 0.020 0.000 0.627 9 A CB -0.571 18.452 19.000 0.039 0.000 0.818 9 A HN 0.527 nan 8.150 nan 0.000 0.445 10 R N -0.735 119.771 120.500 0.011 0.000 2.075 10 R HA -0.022 4.318 4.340 -0.001 0.000 0.232 10 R C 2.497 178.799 176.300 0.002 0.000 1.126 10 R CA 1.118 57.226 56.100 0.012 0.000 0.963 10 R CB -0.473 29.837 30.300 0.017 0.000 0.858 10 R HN 0.512 nan 8.270 nan 0.000 0.435 11 A N 1.442 124.261 122.820 -0.001 0.000 1.933 11 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 11 A C 2.204 179.751 177.584 -0.061 0.000 1.175 11 A CA 1.068 53.092 52.037 -0.022 0.000 0.628 11 A CB -0.451 18.534 19.000 -0.025 0.000 0.814 11 A HN 0.145 nan 8.150 nan 0.000 0.444 12 L N -0.944 120.237 121.223 -0.071 0.000 2.027 12 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 12 L C 2.624 179.442 176.870 -0.086 0.000 1.074 12 L CA 1.682 56.462 54.840 -0.101 0.000 0.745 12 L CB -0.450 41.567 42.059 -0.070 0.000 0.898 12 L HN 0.310 nan 8.230 nan 0.000 0.433 13 K N 1.099 121.480 120.400 -0.032 0.000 2.057 13 K HA -0.115 4.205 4.320 -0.001 0.000 0.207 13 K C 1.992 178.579 176.600 -0.023 0.000 1.049 13 K CA 1.779 58.059 56.287 -0.012 0.000 0.931 13 K CB -0.528 31.980 32.500 0.014 0.000 0.714 13 K HN 0.199 nan 8.250 nan 0.000 0.440 14 A N -0.186 122.619 122.820 -0.024 0.000 1.972 14 A HA -0.082 4.238 4.320 -0.001 0.000 0.219 14 A C 1.947 179.507 177.584 -0.039 0.000 1.169 14 A CA 2.017 54.040 52.037 -0.023 0.000 0.635 14 A CB -0.488 18.502 19.000 -0.016 0.000 0.810 14 A HN 0.343 nan 8.150 nan 0.000 0.446 15 S N -1.417 114.242 115.700 -0.068 0.000 2.605 15 S HA 0.387 4.856 4.470 -0.001 0.000 0.217 15 S C 1.222 175.747 174.600 -0.125 0.000 0.958 15 S CA 0.581 58.721 58.200 -0.099 0.000 0.919 15 S CB 0.051 63.171 63.200 -0.133 0.000 0.780 15 S HN 1.604 nan 8.310 nan 0.000 0.507 16 G N 1.889 110.636 108.800 -0.087 0.000 2.147 16 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.244 16 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.244 16 G C 0.692 175.550 174.900 -0.069 0.000 1.005 16 G CA 0.395 45.468 45.100 -0.046 0.000 0.713 16 G HN 0.393 nan 8.290 nan 0.000 0.515 17 M N 0.121 119.607 119.600 -0.190 0.000 2.419 17 M HA 0.096 4.575 4.480 -0.001 0.000 0.264 17 M C 0.932 177.206 176.300 -0.043 0.000 1.082 17 M CA 0.455 55.536 55.300 -0.365 0.000 1.119 17 M CB -0.560 31.584 32.600 -0.760 0.000 1.398 17 M HN 0.273 nan 8.290 nan 0.000 0.453 18 D N 1.132 121.559 120.400 0.045 0.000 2.342 18 D HA 0.317 4.956 4.640 -0.001 0.000 0.260 18 D C 1.142 177.533 176.300 0.151 0.000 1.278 18 D CA 1.219 55.303 54.000 0.140 0.000 0.910 18 D CB 0.091 40.948 40.800 0.095 0.000 1.079 18 D HN 0.556 nan 8.370 nan 0.000 0.496 19 G N 3.548 112.473 108.800 0.208 0.000 2.157 19 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.239 19 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.239 19 G C 0.219 175.204 174.900 0.143 0.000 0.982 19 G CA -0.017 45.168 45.100 0.142 0.000 0.650 19 G HN 0.570 nan 8.290 nan 0.000 0.527 20 Y N 1.129 121.518 120.300 0.148 0.000 2.650 20 Y HA 0.322 4.872 4.550 -0.001 0.000 0.331 20 Y C 1.278 177.266 175.900 0.148 0.000 1.165 20 Y CA 0.847 59.006 58.100 0.098 0.000 1.473 20 Y CB 0.372 38.822 38.460 -0.018 0.000 1.224 20 Y HN 1.645 nan 8.280 nan 0.000 0.533 21 A N 4.273 126.822 122.820 -0.451 0.000 2.783 21 A HA -0.129 4.191 4.320 -0.001 0.000 0.292 21 A C 1.492 179.025 177.584 -0.085 0.000 1.495 21 A CA 1.368 53.250 52.037 -0.258 0.000 0.787 21 A CB -2.227 16.694 19.000 -0.131 0.000 1.017 21 A HN 2.386 nan 8.150 nan 0.000 0.516 22 G N -1.943 106.821 108.800 -0.059 0.000 2.160 22 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.251 22 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.251 22 G C -0.266 174.631 174.900 -0.004 0.000 1.008 22 G CA 0.592 45.678 45.100 -0.023 0.000 0.724 22 G HN 1.468 nan 8.290 nan 0.000 0.514 23 N N 1.038 119.769 118.700 0.052 0.000 2.501 23 N HA 0.521 5.261 4.740 -0.001 0.000 0.245 23 N C 0.331 175.912 175.510 0.119 0.000 0.974 23 N CA 0.171 53.201 53.050 -0.033 0.000 0.941 23 N CB 1.292 39.619 38.487 -0.267 0.000 1.122 23 N HN 0.461 nan 8.380 nan 0.000 0.507 24 S N 1.570 117.302 115.700 0.055 0.000 2.584 24 S HA 0.044 4.514 4.470 -0.001 0.000 0.270 24 S C 1.317 176.030 174.600 0.188 0.000 1.346 24 S CA -0.740 57.536 58.200 0.126 0.000 1.018 24 S CB 0.732 63.984 63.200 0.087 0.000 0.899 24 S HN 0.498 nan 8.310 nan 0.000 0.542 25 L N 2.437 123.812 121.223 0.253 0.000 2.010 25 L HA -0.014 4.326 4.340 -0.001 0.000 0.219 25 L C -0.963 176.052 176.870 0.242 0.000 1.077 25 L CA 2.248 57.272 54.840 0.306 0.000 0.773 25 L CB -1.745 40.426 42.059 0.186 0.000 0.892 25 L HN 0.594 nan 8.230 nan 0.000 0.436 26 P HA -0.150 nan 4.420 nan 0.000 0.218 26 P C 1.126 178.458 177.300 0.055 0.000 1.146 26 P CA 1.509 64.700 63.100 0.151 0.000 0.813 26 P CB -0.306 31.496 31.700 0.169 0.000 0.778 27 N N -1.470 117.228 118.700 -0.004 0.000 2.084 27 N HA -0.155 4.585 4.740 -0.001 0.000 0.190 27 N C 1.697 177.090 175.510 -0.194 0.000 1.030 27 N CA 1.297 54.292 53.050 -0.092 0.000 0.849 27 N CB -0.640 37.675 38.487 -0.286 0.000 1.012 27 N HN 0.328 nan 8.380 nan 0.000 0.423 28 W N 1.158 122.434 121.300 -0.041 0.000 2.381 28 W HA -0.030 4.630 4.660 -0.000 0.000 0.301 28 W C 2.357 178.878 176.519 0.004 0.000 1.205 28 W CA 0.040 57.330 57.345 -0.091 0.000 1.285 28 W CB -0.719 28.682 29.460 -0.098 0.000 1.133 28 W HN -0.190 nan 8.180 nan 0.000 0.521 29 V N -0.241 119.820 119.914 0.245 0.000 2.358 29 V HA -0.332 3.788 4.120 -0.001 0.000 0.246 29 V C 2.201 178.347 176.094 0.088 0.000 1.047 29 V CA 1.719 64.156 62.300 0.227 0.000 1.035 29 V CB -1.279 30.696 31.823 0.254 0.000 0.658 29 V HN 0.451 nan 8.190 nan 0.000 0.452 30 c N 1.013 119.460 118.600 -0.255 0.000 2.432 30 c HA -0.138 4.432 4.570 -0.001 0.000 0.277 30 c C 2.739 176.811 174.090 -0.029 0.000 1.249 30 c CA 1.475 57.438 56.329 -0.611 0.000 1.725 30 c CB -1.070 40.941 42.510 -0.831 0.000 2.028 30 c HN 0.670 nan 8.230 nan 0.000 0.477 31 L N 1.493 122.749 121.223 0.054 0.000 2.093 31 L HA 0.057 4.397 4.340 -0.001 0.000 0.208 31 L C 2.279 179.210 176.870 0.101 0.000 1.085 31 L CA 2.604 57.520 54.840 0.126 0.000 0.755 31 L CB -1.603 40.450 42.059 -0.009 0.000 0.904 31 L HN 0.262 nan 8.230 nan 0.000 0.435 32 S N 0.084 115.843 115.700 0.098 0.000 2.368 32 S HA -0.168 4.302 4.470 -0.001 0.000 0.225 32 S C 1.893 176.368 174.600 -0.209 0.000 1.030 32 S CA 1.385 59.616 58.200 0.052 0.000 0.999 32 S CB -0.435 62.856 63.200 0.151 0.000 0.844 32 S HN 0.528 nan 8.310 nan 0.000 0.459 33 K N 0.232 120.391 120.400 -0.401 0.000 2.001 33 K HA -0.174 4.146 4.320 -0.001 0.000 0.214 33 K C 1.837 178.002 176.600 -0.725 0.000 1.050 33 K CA 1.742 57.454 56.287 -0.959 0.000 0.934 33 K CB -0.324 31.765 32.500 -0.685 0.000 0.718 33 K HN 0.463 nan 8.250 nan 0.000 0.443 34 W N 1.340 122.518 121.300 -0.203 0.000 2.418 34 W HA -0.062 4.598 4.660 -0.000 0.000 0.292 34 W C 2.393 178.876 176.519 -0.060 0.000 1.213 34 W CA 0.224 57.474 57.345 -0.159 0.000 1.283 34 W CB 0.016 29.407 29.460 -0.115 0.000 1.119 34 W HN 0.193 nan 8.180 nan 0.000 0.542 35 E N -0.275 120.028 120.200 0.172 0.000 2.051 35 E HA -0.107 4.243 4.350 -0.001 0.000 0.189 35 E C 1.959 178.600 176.600 0.069 0.000 0.979 35 E CA 1.835 58.338 56.400 0.173 0.000 0.803 35 E CB -0.491 29.349 29.700 0.233 0.000 0.761 35 E HN 0.308 nan 8.360 nan 0.000 0.451 36 S N -1.533 114.148 115.700 -0.032 0.000 2.733 36 S HA 0.173 4.642 4.470 -0.001 0.000 0.247 36 S C 0.455 174.983 174.600 -0.119 0.000 1.043 36 S CA 0.173 58.345 58.200 -0.047 0.000 1.066 36 S CB 0.735 63.920 63.200 -0.025 0.000 1.045 36 S HN -0.035 nan 8.310 nan 0.000 0.586 37 S N 1.098 116.632 115.700 -0.277 0.000 3.635 37 S HA -0.209 4.260 4.470 -0.001 0.000 0.328 37 S C -0.157 174.296 174.600 -0.245 0.000 1.135 37 S CA 0.811 58.780 58.200 -0.385 0.000 0.942 37 S CB -2.309 60.776 63.200 -0.192 0.000 0.930 37 S HN 0.988 nan 8.310 nan 0.000 0.512 38 Y N -2.617 117.654 120.300 -0.049 0.000 4.490 38 Y HA -0.218 4.332 4.550 -0.000 0.000 0.233 38 Y C 0.474 176.386 175.900 0.020 0.000 1.101 38 Y CA 0.621 58.707 58.100 -0.024 0.000 2.010 38 Y CB -2.137 36.335 38.460 0.021 0.000 1.622 38 Y HN 0.634 nan 8.280 nan 0.000 0.675 39 N N 0.856 119.614 118.700 0.097 0.000 2.437 39 N HA 0.265 5.004 4.740 -0.001 0.000 0.259 39 N C 1.034 176.578 175.510 0.056 0.000 0.983 39 N CA 0.391 53.495 53.050 0.088 0.000 0.937 39 N CB 1.177 39.694 38.487 0.050 0.000 1.122 39 N HN 0.231 nan 8.380 nan 0.000 0.499 40 T N 0.829 115.431 114.554 0.080 0.000 2.929 40 T HA -0.156 4.194 4.350 -0.001 0.000 0.271 40 T C 0.871 175.606 174.700 0.058 0.000 1.085 40 T CA 1.277 63.404 62.100 0.044 0.000 1.125 40 T CB -0.118 68.800 68.868 0.084 0.000 0.874 40 T HN 0.616 nan 8.240 nan 0.000 0.494 41 Q N 0.754 120.592 119.800 0.062 0.000 2.280 41 Q HA 0.488 4.828 4.340 -0.001 0.000 0.201 41 Q C 0.720 176.755 176.000 0.059 0.000 0.890 41 Q CA -0.229 55.615 55.803 0.067 0.000 0.947 41 Q CB 0.282 29.052 28.738 0.054 0.000 1.081 41 Q HN 0.689 nan 8.270 nan 0.000 0.502 42 A N 1.891 124.739 122.820 0.047 0.000 2.477 42 A HA 0.299 4.619 4.320 -0.001 0.000 0.246 42 A C 0.403 177.994 177.584 0.011 0.000 1.078 42 A CA 0.261 52.314 52.037 0.027 0.000 0.770 42 A CB 0.145 19.158 19.000 0.022 0.000 1.011 42 A HN 0.226 nan 8.150 nan 0.000 0.494 43 T N -0.155 114.378 114.554 -0.034 0.000 2.912 43 T HA 0.618 4.968 4.350 -0.001 0.000 0.299 43 T C -0.934 173.697 174.700 -0.114 0.000 1.052 43 T CA -0.848 61.165 62.100 -0.144 0.000 0.996 43 T CB 1.502 70.264 68.868 -0.177 0.000 1.070 43 T HN 0.665 nan 8.240 nan 0.000 0.465 44 N N 0.744 119.347 118.700 -0.161 0.000 2.533 44 N HA 0.390 5.130 4.740 -0.001 0.000 0.289 44 N C -0.975 174.477 175.510 -0.095 0.000 1.103 44 N CA -0.612 52.387 53.050 -0.084 0.000 0.877 44 N CB 1.844 40.315 38.487 -0.027 0.000 1.419 44 N HN 0.740 nan 8.380 nan 0.000 0.517 45 R N 2.305 122.766 120.500 -0.065 0.000 2.441 45 R HA 0.403 4.743 4.340 -0.001 0.000 0.284 45 R C -0.640 175.651 176.300 -0.015 0.000 1.070 45 R CA -0.200 55.872 56.100 -0.047 0.000 1.047 45 R CB 0.382 30.664 30.300 -0.030 0.000 1.016 45 R HN 0.647 nan 8.270 nan 0.000 0.477 46 N N -0.122 118.575 118.700 -0.004 0.000 2.472 46 N HA 0.103 4.842 4.740 -0.001 0.000 0.289 46 N C 0.675 176.191 175.510 0.010 0.000 1.156 46 N CA -0.256 52.801 53.050 0.012 0.000 0.940 46 N CB 1.705 40.207 38.487 0.025 0.000 1.200 46 N HN 0.754 nan 8.380 nan 0.000 0.511 47 T N -2.161 112.402 114.554 0.014 0.000 2.760 47 T HA -0.255 4.095 4.350 -0.001 0.000 0.269 47 T C 1.106 175.810 174.700 0.007 0.000 1.047 47 T CA 1.705 63.812 62.100 0.011 0.000 1.139 47 T CB -0.354 68.523 68.868 0.015 0.000 0.855 47 T HN 0.708 nan 8.240 nan 0.000 0.471 48 D N 0.732 121.136 120.400 0.006 0.000 2.340 48 D HA 0.236 4.875 4.640 -0.001 0.000 0.220 48 D C 1.675 177.969 176.300 -0.011 0.000 1.039 48 D CA 0.715 54.713 54.000 -0.003 0.000 0.866 48 D CB -0.616 40.182 40.800 -0.003 0.000 0.913 48 D HN 0.689 nan 8.370 nan 0.000 0.523 49 G N -0.034 108.763 108.800 -0.005 0.000 2.213 49 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.226 49 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.226 49 G C 0.414 175.316 174.900 0.003 0.000 0.992 49 G CA 0.333 45.431 45.100 -0.004 0.000 0.632 49 G HN 0.821 nan 8.290 nan 0.000 0.511 50 S N -0.298 115.402 115.700 -0.001 0.000 2.669 50 S HA 0.812 5.281 4.470 -0.001 0.000 0.270 50 S C -0.117 174.498 174.600 0.025 0.000 1.225 50 S CA 0.573 58.785 58.200 0.019 0.000 0.991 50 S CB 2.262 65.460 63.200 -0.002 0.000 0.987 50 S HN 0.696 nan 8.310 nan 0.000 0.552 51 T N 1.371 115.958 114.554 0.055 0.000 2.900 51 T HA 0.468 4.818 4.350 -0.001 0.000 0.295 51 T C -1.642 172.983 174.700 -0.124 0.000 1.044 51 T CA -0.737 61.297 62.100 -0.109 0.000 0.995 51 T CB 1.418 70.141 68.868 -0.241 0.000 1.072 51 T HN 0.630 nan 8.240 nan 0.000 0.473 52 D N 1.540 121.820 120.400 -0.200 0.000 2.225 52 D HA 0.401 5.040 4.640 -0.001 0.000 0.248 52 D C -0.954 175.196 176.300 -0.250 0.000 1.096 52 D CA 0.070 54.041 54.000 -0.048 0.000 0.863 52 D CB 0.985 41.816 40.800 0.053 0.000 1.156 52 D HN 0.418 nan 8.370 nan 0.000 0.450 53 Y N 0.338 120.724 120.300 0.143 0.000 2.391 53 Y HA 0.502 5.051 4.550 -0.001 0.000 0.341 53 Y C 1.050 177.023 175.900 0.122 0.000 0.965 53 Y CA -0.356 57.816 58.100 0.119 0.000 1.067 53 Y CB 2.157 40.686 38.460 0.114 0.000 1.199 53 Y HN 0.656 nan 8.280 nan 0.000 0.450 54 G N 1.943 110.872 108.800 0.216 0.000 2.660 54 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.215 54 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.215 54 G C 0.571 175.487 174.900 0.026 0.000 1.345 54 G CA -0.090 45.076 45.100 0.110 0.000 0.877 54 G HN 0.813 nan 8.290 nan 0.000 0.549 55 I N -0.748 119.737 120.570 -0.141 0.000 2.286 55 I HA -0.000 4.170 4.170 -0.001 0.000 0.248 55 I C 2.134 178.103 176.117 -0.247 0.000 1.115 55 I CA 1.941 63.062 61.300 -0.299 0.000 1.392 55 I CB -0.147 37.519 38.000 -0.557 0.000 1.065 55 I HN 0.384 nan 8.210 nan 0.000 0.418 56 F N 0.500 120.522 119.950 0.119 0.000 2.727 56 F HA 0.200 4.727 4.527 -0.001 0.000 0.302 56 F C 0.786 176.845 175.800 0.431 0.000 1.097 56 F CA -0.459 57.661 58.000 0.199 0.000 1.330 56 F CB -0.547 38.584 39.000 0.218 0.000 1.084 56 F HN -0.004 nan 8.300 nan 0.000 0.578 57 Q N 1.105 121.156 119.800 0.417 0.000 2.447 57 Q HA -0.217 4.122 4.340 -0.001 0.000 0.348 57 Q C -0.188 176.047 176.000 0.392 0.000 1.421 57 Q CA 0.573 56.583 55.803 0.344 0.000 0.978 57 Q CB -1.836 27.074 28.738 0.286 0.000 1.191 57 Q HN 0.468 nan 8.270 nan 0.000 0.371 58 I N 1.213 122.026 120.570 0.405 0.000 2.496 58 I HA 0.045 4.215 4.170 -0.001 0.000 0.285 58 I C 1.276 177.625 176.117 0.386 0.000 1.080 58 I CA 0.049 61.548 61.300 0.331 0.000 1.404 58 I CB 0.501 38.679 38.000 0.297 0.000 1.403 58 I HN 0.189 nan 8.210 nan 0.000 0.539 59 N N 3.987 122.936 118.700 0.415 0.000 2.514 59 N HA 0.025 4.765 4.740 -0.001 0.000 0.277 59 N C 0.913 176.660 175.510 0.394 0.000 1.126 59 N CA -0.107 53.179 53.050 0.394 0.000 0.978 59 N CB 1.353 40.060 38.487 0.367 0.000 1.106 59 N HN 0.695 nan 8.380 nan 0.000 0.461 60 S N 3.213 119.090 115.700 0.296 0.000 2.561 60 S HA -0.052 4.417 4.470 -0.001 0.000 0.225 60 S C 1.676 176.270 174.600 -0.009 0.000 0.977 60 S CA 0.261 58.579 58.200 0.196 0.000 0.926 60 S CB 0.065 63.419 63.200 0.257 0.000 0.769 60 S HN 0.675 nan 8.310 nan 0.000 0.533 61 R N -0.029 120.376 120.500 -0.159 0.000 2.115 61 R HA 0.028 4.367 4.340 -0.001 0.000 0.226 61 R C 1.083 176.966 176.300 -0.695 0.000 1.100 61 R CA 1.519 57.316 56.100 -0.505 0.000 0.980 61 R CB -0.123 29.656 30.300 -0.868 0.000 0.875 61 R HN 0.625 nan 8.270 nan 0.000 0.445 62 Y N -3.724 116.412 120.300 -0.272 0.000 2.589 62 Y HA 0.167 4.717 4.550 -0.001 0.000 0.271 62 Y C 1.144 176.630 175.900 -0.690 0.000 1.107 62 Y CA -0.372 57.355 58.100 -0.623 0.000 1.273 62 Y CB -0.018 37.777 38.460 -1.109 0.000 1.266 62 Y HN 0.014 nan 8.280 nan 0.000 0.504 63 W N -0.115 121.280 121.300 0.158 0.000 2.808 63 W HA 0.315 4.975 4.660 -0.000 0.000 0.266 63 W C 0.468 177.019 176.519 0.054 0.000 1.247 63 W CA -0.141 57.262 57.345 0.097 0.000 1.440 63 W CB 0.305 29.824 29.460 0.098 0.000 1.040 63 W HN 0.004 nan 8.180 nan 0.000 0.606 64 c N -1.092 117.633 118.600 0.208 0.000 3.154 64 c HA 0.639 5.208 4.570 -0.001 0.000 0.312 64 c C -0.963 173.135 174.090 0.014 0.000 1.349 64 c CA -1.067 55.317 56.329 0.092 0.000 1.518 64 c CB 1.432 43.978 42.510 0.060 0.000 1.934 64 c HN 0.094 nan 8.230 nan 0.000 0.462 65 D N 0.612 120.996 120.400 -0.028 0.000 2.349 65 D HA 0.451 5.090 4.640 -0.001 0.000 0.232 65 D C 0.146 176.399 176.300 -0.077 0.000 1.071 65 D CA 0.040 54.016 54.000 -0.039 0.000 0.832 65 D CB 1.040 41.823 40.800 -0.028 0.000 1.086 65 D HN 0.736 nan 8.370 nan 0.000 0.504 66 D N 2.351 122.721 120.400 -0.049 0.000 2.431 66 D HA 0.165 4.805 4.640 -0.001 0.000 0.213 66 D C 1.465 177.770 176.300 0.007 0.000 1.130 66 D CA 0.205 54.179 54.000 -0.043 0.000 0.834 66 D CB -0.082 40.736 40.800 0.030 0.000 0.985 66 D HN 0.592 nan 8.370 nan 0.000 0.504 67 G N 2.147 110.946 108.800 -0.001 0.000 2.196 67 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.268 67 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.268 67 G C 0.935 175.841 174.900 0.011 0.000 0.975 67 G CA 0.669 45.771 45.100 0.002 0.000 0.648 67 G HN 0.661 nan 8.290 nan 0.000 0.538 68 R N -0.890 119.623 120.500 0.022 0.000 2.590 68 R HA 0.355 4.695 4.340 -0.001 0.000 0.410 68 R C -0.354 175.956 176.300 0.016 0.000 1.010 68 R CA 0.282 56.395 56.100 0.022 0.000 1.155 68 R CB 0.108 30.430 30.300 0.037 0.000 1.455 68 R HN 0.200 nan 8.270 nan 0.000 0.567 69 T N 3.506 118.064 114.554 0.006 0.000 2.758 69 T HA 0.376 4.726 4.350 -0.001 0.000 0.285 69 T C -2.591 172.085 174.700 -0.041 0.000 0.981 69 T CA -1.608 60.484 62.100 -0.014 0.000 0.965 69 T CB 1.794 70.649 68.868 -0.021 0.000 0.927 69 T HN 0.060 nan 8.240 nan 0.000 0.448 70 P HA 0.276 nan 4.420 nan 0.000 0.266 70 P C 0.782 178.032 177.300 -0.083 0.000 1.215 70 P CA 0.171 63.240 63.100 -0.052 0.000 0.763 70 P CB 0.078 31.754 31.700 -0.041 0.000 0.806 71 G N 2.582 111.336 108.800 -0.077 0.000 2.359 71 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.298 71 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.298 71 G C 0.302 175.117 174.900 -0.142 0.000 1.030 71 G CA -0.065 44.979 45.100 -0.093 0.000 1.149 71 G HN 0.850 nan 8.290 nan 0.000 0.512 72 A N -0.552 122.193 122.820 -0.125 0.000 2.327 72 A HA 0.837 5.157 4.320 -0.001 0.000 0.283 72 A C 1.007 178.516 177.584 -0.124 0.000 1.127 72 A CA 0.168 52.114 52.037 -0.151 0.000 0.810 72 A CB 0.920 19.859 19.000 -0.101 0.000 1.066 72 A HN 0.402 nan 8.150 nan 0.000 0.492 73 K N 0.437 120.749 120.400 -0.147 0.000 2.399 73 K HA 0.109 4.428 4.320 -0.001 0.000 0.196 73 K C 0.253 176.805 176.600 -0.080 0.000 1.103 73 K CA 0.383 56.605 56.287 -0.110 0.000 0.986 73 K CB 0.274 32.697 32.500 -0.128 0.000 0.952 73 K HN 0.759 nan 8.250 nan 0.000 0.541 74 N N 0.787 119.445 118.700 -0.071 0.000 2.688 74 N HA -0.172 4.568 4.740 -0.001 0.000 0.258 74 N C 0.263 175.786 175.510 0.023 0.000 1.016 74 N CA 0.375 53.423 53.050 -0.004 0.000 0.747 74 N CB -1.196 37.290 38.487 -0.001 0.000 0.895 74 N HN -0.017 nan 8.380 nan 0.000 0.543 75 V N -0.464 119.458 119.914 0.013 0.000 2.427 75 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 75 V C 2.226 178.441 176.094 0.203 0.000 1.051 75 V CA 1.931 64.275 62.300 0.074 0.000 1.048 75 V CB -0.246 31.548 31.823 -0.048 0.000 0.666 75 V HN 0.789 nan 8.190 nan 0.000 0.456 76 c N 0.399 119.173 118.600 0.289 0.000 2.500 76 c HA 0.311 4.881 4.570 -0.001 0.000 0.273 76 c C 1.946 176.108 174.090 0.121 0.000 1.428 76 c CA 0.350 56.811 56.329 0.219 0.000 1.766 76 c CB -1.300 41.340 42.510 0.217 0.000 1.817 76 c HN 0.845 nan 8.230 nan 0.000 0.543 77 G N 1.439 110.296 108.800 0.096 0.000 2.198 77 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.257 77 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.257 77 G C -0.124 174.800 174.900 0.040 0.000 1.042 77 G CA 0.666 45.798 45.100 0.054 0.000 0.791 77 G HN 0.738 nan 8.290 nan 0.000 0.502 78 I N -4.136 116.459 120.570 0.042 0.000 3.206 78 I HA 0.853 5.023 4.170 -0.001 0.000 0.313 78 I C 0.083 176.196 176.117 -0.007 0.000 1.103 78 I CA -1.967 59.344 61.300 0.019 0.000 0.985 78 I CB 1.380 39.396 38.000 0.028 0.000 1.240 78 I HN -0.162 nan 8.210 nan 0.000 0.464 79 R N 1.002 121.484 120.500 -0.029 0.000 2.410 79 R HA 0.302 4.642 4.340 -0.001 0.000 0.288 79 R C 0.400 176.625 176.300 -0.124 0.000 1.051 79 R CA -0.518 55.541 56.100 -0.067 0.000 1.021 79 R CB 1.079 31.344 30.300 -0.058 0.000 1.032 79 R HN 0.876 nan 8.270 nan 0.000 0.481 80 c N 0.856 119.303 118.600 -0.255 0.000 2.422 80 c HA -0.139 4.431 4.570 -0.001 0.000 0.279 80 c C 2.742 176.592 174.090 -0.400 0.000 1.305 80 c CA 1.406 57.437 56.329 -0.498 0.000 1.757 80 c CB -0.945 40.848 42.510 -1.194 0.000 1.962 80 c HN 0.928 nan 8.230 nan 0.000 0.499 81 S N 1.019 116.564 115.700 -0.258 0.000 2.420 81 S HA -0.282 4.187 4.470 -0.001 0.000 0.237 81 S C 1.566 176.145 174.600 -0.034 0.000 1.023 81 S CA 1.524 59.668 58.200 -0.094 0.000 0.991 81 S CB -0.668 62.501 63.200 -0.052 0.000 0.792 81 S HN 0.785 nan 8.310 nan 0.000 0.488 82 Q N 0.399 120.177 119.800 -0.038 0.000 2.369 82 Q HA 0.218 4.558 4.340 -0.001 0.000 0.206 82 Q C 1.743 177.754 176.000 0.018 0.000 0.963 82 Q CA 0.712 56.512 55.803 -0.005 0.000 0.894 82 Q CB -0.335 28.401 28.738 -0.003 0.000 0.965 82 Q HN 0.595 nan 8.270 nan 0.000 0.475 83 L N 0.059 121.295 121.223 0.021 0.000 2.599 83 L HA 0.019 4.359 4.340 -0.001 0.000 0.230 83 L C 1.374 178.295 176.870 0.084 0.000 1.141 83 L CA 0.321 55.204 54.840 0.072 0.000 0.877 83 L CB 0.144 42.277 42.059 0.124 0.000 1.009 83 L HN 0.232 nan 8.230 nan 0.000 0.447 84 L N -0.843 120.425 121.223 0.076 0.000 2.693 84 L HA 0.128 4.467 4.340 -0.001 0.000 0.235 84 L C 1.157 178.065 176.870 0.062 0.000 1.127 84 L CA -0.187 54.705 54.840 0.086 0.000 0.914 84 L CB -0.151 41.975 42.059 0.112 0.000 1.193 84 L HN 0.230 nan 8.230 nan 0.000 0.502 85 T N -4.406 110.178 114.554 0.049 0.000 2.868 85 T HA 0.075 4.425 4.350 -0.001 0.000 0.292 85 T C 0.833 175.574 174.700 0.067 0.000 1.028 85 T CA -0.594 61.535 62.100 0.047 0.000 1.059 85 T CB 1.324 70.213 68.868 0.034 0.000 0.991 85 T HN -0.022 nan 8.240 nan 0.000 0.531 86 D N 0.227 120.670 120.400 0.071 0.000 2.178 86 D HA -0.029 4.611 4.640 -0.001 0.000 0.202 86 D C 0.477 176.876 176.300 0.165 0.000 0.974 86 D CA 0.992 55.059 54.000 0.112 0.000 0.841 86 D CB -0.381 40.439 40.800 0.034 0.000 0.953 86 D HN 0.790 nan 8.370 nan 0.000 0.478 87 D N -0.161 120.294 120.400 0.093 0.000 2.339 87 D HA 0.043 4.683 4.640 -0.001 0.000 0.256 87 D C 0.680 177.006 176.300 0.043 0.000 1.214 87 D CA -0.243 53.800 54.000 0.072 0.000 0.877 87 D CB 0.696 41.519 40.800 0.040 0.000 1.111 87 D HN -0.220 nan 8.370 nan 0.000 0.478 88 L N 3.278 124.512 121.223 0.019 0.000 2.554 88 L HA 0.035 4.374 4.340 -0.001 0.000 0.226 88 L C 2.278 179.138 176.870 -0.017 0.000 1.137 88 L CA 0.630 55.445 54.840 -0.042 0.000 0.863 88 L CB -0.589 41.393 42.059 -0.129 0.000 0.985 88 L HN 0.533 nan 8.230 nan 0.000 0.451 89 T N -0.766 113.782 114.554 -0.009 0.000 2.624 89 T HA -0.235 4.115 4.350 -0.001 0.000 0.268 89 T C 1.978 176.671 174.700 -0.012 0.000 1.041 89 T CA 2.014 64.104 62.100 -0.017 0.000 1.159 89 T CB -0.295 68.566 68.868 -0.011 0.000 0.863 89 T HN 0.142 nan 8.240 nan 0.000 0.434 90 V N 1.357 121.274 119.914 0.006 0.000 2.453 90 V HA -0.074 4.046 4.120 -0.001 0.000 0.247 90 V C 2.840 178.959 176.094 0.041 0.000 1.048 90 V CA 1.417 63.726 62.300 0.016 0.000 1.049 90 V CB -1.197 30.638 31.823 0.020 0.000 0.672 90 V HN 0.543 nan 8.190 nan 0.000 0.457 91 A N 0.140 123.004 122.820 0.072 0.000 1.883 91 A HA -0.193 4.127 4.320 -0.001 0.000 0.217 91 A C 2.191 179.902 177.584 0.212 0.000 1.186 91 A CA 2.001 54.144 52.037 0.177 0.000 0.624 91 A CB -0.538 18.548 19.000 0.143 0.000 0.822 91 A HN 0.494 nan 8.150 nan 0.000 0.444 92 I N -1.309 119.329 120.570 0.114 0.000 2.252 92 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 92 I C 2.715 178.709 176.117 -0.205 0.000 1.102 92 I CA 1.531 62.791 61.300 -0.067 0.000 1.385 92 I CB -0.293 37.635 38.000 -0.120 0.000 1.064 92 I HN 0.352 nan 8.210 nan 0.000 0.414 93 R N 0.128 120.554 120.500 -0.124 0.000 2.091 93 R HA -0.251 4.089 4.340 -0.001 0.000 0.238 93 R C 2.534 178.763 176.300 -0.117 0.000 1.136 93 R CA 2.144 58.166 56.100 -0.130 0.000 0.959 93 R CB -0.504 29.758 30.300 -0.064 0.000 0.856 93 R HN 0.492 nan 8.270 nan 0.000 0.437 94 c N -0.163 118.401 118.600 -0.060 0.000 2.486 94 c HA 0.174 4.744 4.570 -0.001 0.000 0.279 94 c C 2.840 176.842 174.090 -0.146 0.000 1.302 94 c CA 0.652 56.952 56.329 -0.049 0.000 1.720 94 c CB -0.881 41.653 42.510 0.040 0.000 2.030 94 c HN 0.649 nan 8.230 nan 0.000 0.490 95 A N 0.609 123.332 122.820 -0.162 0.000 1.908 95 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 95 A C 2.190 179.654 177.584 -0.200 0.000 1.181 95 A CA 2.063 53.979 52.037 -0.201 0.000 0.627 95 A CB -0.649 17.899 19.000 -0.753 0.000 0.818 95 A HN 0.758 nan 8.150 nan 0.000 0.445 96 K N -1.106 119.066 120.400 -0.380 0.000 2.103 96 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 96 K C 2.344 178.886 176.600 -0.097 0.000 1.048 96 K CA 1.675 57.703 56.287 -0.433 0.000 0.930 96 K CB -0.127 31.936 32.500 -0.727 0.000 0.716 96 K HN 0.385 nan 8.250 nan 0.000 0.444 97 R N 1.033 121.471 120.500 -0.104 0.000 2.073 97 R HA -0.058 4.281 4.340 -0.001 0.000 0.229 97 R C 1.845 178.077 176.300 -0.113 0.000 1.120 97 R CA 1.214 57.300 56.100 -0.023 0.000 0.967 97 R CB -0.614 29.705 30.300 0.031 0.000 0.862 97 R HN -0.052 nan 8.270 nan 0.000 0.436 98 V N 0.909 120.573 119.914 -0.416 0.000 2.287 98 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 98 V C 2.211 178.172 176.094 -0.221 0.000 1.053 98 V CA 1.911 63.746 62.300 -0.775 0.000 1.027 98 V CB -0.664 30.463 31.823 -1.159 0.000 0.646 98 V HN 0.434 nan 8.190 nan 0.000 0.447 99 V N -2.175 117.772 119.914 0.055 0.000 3.444 99 V HA 0.012 4.131 4.120 -0.001 0.000 0.271 99 V C 1.877 178.034 176.094 0.105 0.000 1.188 99 V CA 1.188 63.578 62.300 0.150 0.000 1.168 99 V CB -0.959 31.059 31.823 0.326 0.000 0.810 99 V HN 0.477 nan 8.190 nan 0.000 0.500 100 L N -0.260 121.026 121.223 0.104 0.000 2.492 100 L HA 0.195 4.534 4.340 -0.001 0.000 0.223 100 L C 0.874 177.784 176.870 0.066 0.000 1.132 100 L CA 0.303 55.197 54.840 0.090 0.000 0.850 100 L CB -0.393 41.734 42.059 0.112 0.000 0.966 100 L HN 0.314 nan 8.230 nan 0.000 0.454 101 D N -0.037 120.408 120.400 0.074 0.000 2.357 101 D HA 0.062 4.701 4.640 -0.001 0.000 0.242 101 D C -1.333 174.981 176.300 0.024 0.000 1.153 101 D CA -1.443 52.600 54.000 0.072 0.000 0.918 101 D CB 0.776 41.654 40.800 0.130 0.000 1.181 101 D HN -0.191 nan 8.370 nan 0.000 0.435 102 P HA -0.123 nan 4.420 nan 0.000 0.217 102 P C 0.536 177.827 177.300 -0.015 0.000 1.148 102 P CA 1.041 64.139 63.100 -0.004 0.000 0.828 102 P CB 0.257 31.954 31.700 -0.005 0.000 0.783 103 N N -1.282 117.406 118.700 -0.021 0.000 2.494 103 N HA 0.037 4.777 4.740 -0.001 0.000 0.182 103 N C 1.326 176.802 175.510 -0.057 0.000 1.076 103 N CA 1.166 54.196 53.050 -0.033 0.000 0.908 103 N CB -0.618 37.844 38.487 -0.040 0.000 0.967 103 N HN 0.093 nan 8.380 nan 0.000 0.449 104 G N 1.602 110.370 108.800 -0.055 0.000 2.582 104 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.288 104 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.288 104 G C 0.892 175.720 174.900 -0.120 0.000 1.247 104 G CA 0.253 45.303 45.100 -0.083 0.000 0.972 104 G HN 0.334 nan 8.290 nan 0.000 0.557 105 I N 2.057 122.444 120.570 -0.304 0.000 3.001 105 I HA 0.104 4.274 4.170 -0.001 0.000 0.268 105 I C 2.543 178.453 176.117 -0.345 0.000 1.267 105 I CA 1.674 62.711 61.300 -0.438 0.000 1.472 105 I CB -0.502 36.799 38.000 -1.165 0.000 1.089 105 I HN 0.633 nan 8.210 nan 0.000 0.468 106 G N 0.090 108.733 108.800 -0.261 0.000 2.708 106 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.210 106 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.210 106 G C 1.569 176.521 174.900 0.088 0.000 1.141 106 G CA 0.555 45.710 45.100 0.092 0.000 0.788 106 G HN 0.518 nan 8.290 nan 0.000 0.531 107 A N -0.234 122.573 122.820 -0.022 0.000 2.015 107 A HA 0.084 4.404 4.320 -0.001 0.000 0.219 107 A C 0.918 178.400 177.584 -0.170 0.000 1.163 107 A CA 0.019 51.950 52.037 -0.176 0.000 0.646 107 A CB -0.165 18.556 19.000 -0.465 0.000 0.806 107 A HN 0.413 nan 8.150 nan 0.000 0.448 108 W N 0.492 121.820 121.300 0.046 0.000 2.358 108 W HA 0.342 5.002 4.660 -0.000 0.000 0.307 108 W C 0.745 177.367 176.519 0.172 0.000 1.203 108 W CA -0.707 56.709 57.345 0.117 0.000 1.279 108 W CB 1.038 30.568 29.460 0.116 0.000 1.264 108 W HN 0.014 nan 8.180 nan 0.000 0.474 109 V N 3.981 124.071 119.914 0.294 0.000 2.287 109 V HA -0.327 3.793 4.120 -0.001 0.000 0.248 109 V C 2.291 178.514 176.094 0.216 0.000 1.053 109 V CA 2.615 65.039 62.300 0.207 0.000 1.027 109 V CB -1.136 30.775 31.823 0.147 0.000 0.646 109 V HN 0.713 nan 8.190 nan 0.000 0.447 110 A N -1.143 121.858 122.820 0.302 0.000 1.969 110 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 110 A C 1.933 179.662 177.584 0.242 0.000 1.169 110 A CA 1.686 53.903 52.037 0.300 0.000 0.635 110 A CB -0.835 18.410 19.000 0.409 0.000 0.810 110 A HN 0.758 nan 8.150 nan 0.000 0.445 111 W N 0.737 122.113 121.300 0.126 0.000 2.355 111 W HA -0.146 4.513 4.660 -0.001 0.000 0.309 111 W C 2.318 178.812 176.519 -0.042 0.000 1.206 111 W CA 1.831 59.185 57.345 0.016 0.000 1.284 111 W CB -0.120 29.338 29.460 -0.003 0.000 1.145 111 W HN 0.199 nan 8.180 nan 0.000 0.502 112 R N -0.348 120.210 120.500 0.096 0.000 2.105 112 R HA -0.195 4.145 4.340 -0.001 0.000 0.239 112 R C 2.007 178.112 176.300 -0.324 0.000 1.135 112 R CA 1.641 57.670 56.100 -0.117 0.000 0.967 112 R CB -0.889 29.461 30.300 0.083 0.000 0.861 112 R HN 0.266 nan 8.270 nan 0.000 0.442 113 L N -0.941 120.087 121.223 -0.326 0.000 2.071 113 L HA -0.052 4.288 4.340 -0.001 0.000 0.201 113 L C 1.649 178.043 176.870 -0.794 0.000 1.076 113 L CA 1.917 56.430 54.840 -0.545 0.000 0.755 113 L CB -0.350 41.326 42.059 -0.638 0.000 0.915 113 L HN 0.139 nan 8.230 nan 0.000 0.445 114 H N -3.445 115.309 119.070 -0.527 0.000 2.592 114 H HA 0.130 4.685 4.556 -0.000 0.000 0.265 114 H C 1.710 176.718 175.328 -0.533 0.000 0.955 114 H CA 0.698 56.320 56.048 -0.709 0.000 1.175 114 H CB 0.265 29.114 29.762 -1.521 0.000 1.433 114 H HN 0.293 nan 8.280 nan 0.000 0.537 115 c N -0.837 117.471 118.600 -0.487 0.000 2.735 115 c HA 0.087 4.656 4.570 -0.001 0.000 0.444 115 c C 1.032 174.677 174.090 -0.742 0.000 1.331 115 c CA -0.416 55.598 56.329 -0.525 0.000 2.225 115 c CB -0.247 41.920 42.510 -0.572 0.000 2.917 115 c HN 0.466 nan 8.230 nan 0.000 0.567 116 Q N 2.177 121.255 119.800 -1.203 0.000 2.286 116 Q HA -0.007 4.332 4.340 -0.001 0.000 0.290 116 Q C 0.151 175.861 176.000 -0.484 0.000 1.049 116 Q CA 0.817 55.949 55.803 -1.119 0.000 0.923 116 Q CB 0.198 28.240 28.738 -1.161 0.000 1.183 116 Q HN 0.535 nan 8.270 nan 0.000 0.383 117 N N 1.136 119.668 118.700 -0.280 0.000 2.900 117 N HA -0.184 4.555 4.740 -0.001 0.000 0.240 117 N C -0.919 174.525 175.510 -0.110 0.000 0.953 117 N CA 1.290 54.253 53.050 -0.144 0.000 0.950 117 N CB -0.535 37.869 38.487 -0.138 0.000 1.102 117 N HN 0.651 nan 8.380 nan 0.000 0.593 118 Q N 0.580 120.309 119.800 -0.118 0.000 2.237 118 Q HA 0.325 4.665 4.340 -0.001 0.000 0.219 118 Q C -0.202 175.808 176.000 0.016 0.000 0.999 118 Q CA -0.274 55.502 55.803 -0.045 0.000 0.959 118 Q CB 0.620 29.345 28.738 -0.023 0.000 1.173 118 Q HN 0.100 nan 8.270 nan 0.000 0.527 119 D N 0.648 121.079 120.400 0.052 0.000 2.380 119 D HA 0.210 4.849 4.640 -0.001 0.000 0.230 119 D C 0.026 176.418 176.300 0.153 0.000 1.154 119 D CA -0.035 54.011 54.000 0.076 0.000 0.859 119 D CB 0.174 41.006 40.800 0.053 0.000 1.045 119 D HN 0.325 nan 8.370 nan 0.000 0.495 120 L N 3.821 125.156 121.223 0.186 0.000 2.653 120 L HA 0.229 4.569 4.340 -0.001 0.000 0.231 120 L C 2.274 179.335 176.870 0.318 0.000 1.153 120 L CA -0.409 54.645 54.840 0.357 0.000 0.933 120 L CB -0.049 42.150 42.059 0.234 0.000 1.175 120 L HN 0.347 nan 8.230 nan 0.000 0.473 121 R N 0.907 121.509 120.500 0.170 0.000 2.096 121 R HA -0.169 4.170 4.340 -0.001 0.000 0.240 121 R C 2.402 178.754 176.300 0.086 0.000 1.139 121 R CA 2.005 58.171 56.100 0.110 0.000 0.952 121 R CB -0.451 29.887 30.300 0.065 0.000 0.854 121 R HN 0.477 nan 8.270 nan 0.000 0.436 122 S N -0.153 115.563 115.700 0.025 0.000 2.419 122 S HA -0.172 4.298 4.470 -0.001 0.000 0.235 122 S C 1.812 176.331 174.600 -0.136 0.000 1.019 122 S CA 1.186 59.326 58.200 -0.101 0.000 0.982 122 S CB -0.605 62.455 63.200 -0.232 0.000 0.789 122 S HN 0.383 nan 8.310 nan 0.000 0.490 123 Y N 1.709 122.063 120.300 0.089 0.000 2.509 123 Y HA 0.106 4.655 4.550 -0.001 0.000 0.293 123 Y C 2.235 178.182 175.900 0.079 0.000 1.133 123 Y CA 0.602 58.764 58.100 0.104 0.000 1.283 123 Y CB -0.069 38.478 38.460 0.144 0.000 1.001 123 Y HN 0.364 nan 8.280 nan 0.000 0.555 124 V N -3.906 116.118 119.914 0.184 0.000 3.477 124 V HA 0.564 4.684 4.120 -0.001 0.000 0.297 124 V C 0.869 177.003 176.094 0.067 0.000 1.433 124 V CA -0.417 61.955 62.300 0.121 0.000 1.052 124 V CB -0.764 31.137 31.823 0.130 0.000 0.895 124 V HN 0.075 nan 8.190 nan 0.000 0.438 125 A N 1.255 124.104 122.820 0.048 0.000 2.524 125 A HA 0.511 4.831 4.320 -0.001 0.000 0.250 125 A C 1.648 179.239 177.584 0.011 0.000 1.078 125 A CA 0.906 52.956 52.037 0.022 0.000 0.761 125 A CB -0.709 18.294 19.000 0.004 0.000 1.012 125 A HN 2.012 nan 8.150 nan 0.000 0.500 126 G N 0.775 109.582 108.800 0.011 0.000 2.159 126 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.256 126 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.256 126 G C 0.794 175.697 174.900 0.006 0.000 0.977 126 G CA 0.497 45.600 45.100 0.005 0.000 0.652 126 G HN 1.046 nan 8.290 nan 0.000 0.531 127 c N 0.261 118.869 118.600 0.014 0.000 2.634 127 c HA 0.529 5.098 4.570 -0.001 0.000 0.268 127 c C 2.328 176.427 174.090 0.014 0.000 1.322 127 c CA 0.733 57.070 56.329 0.013 0.000 1.737 127 c CB -0.807 41.717 42.510 0.023 0.000 1.976 127 c HN 2.097 nan 8.230 nan 0.000 0.547 128 G N 1.402 110.212 108.800 0.017 0.000 2.272 128 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.280 128 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.280 128 G C -0.101 174.810 174.900 0.019 0.000 1.067 128 G CA 0.700 45.809 45.100 0.016 0.000 0.902 128 G HN 1.156 nan 8.290 nan 0.000 0.500 129 V N 0.000 119.929 119.914 0.026 0.000 2.409 129 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 129 V CA 0.000 62.318 62.300 0.029 0.000 1.235 129 V CB 0.000 31.841 31.823 0.030 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556