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 2oar_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLKGFKEFLA RGNIVDLAVA VVIGTAFTAL VTKFTDSIIT PLINRIGVNA DATA SEQUENCE QSDVGILRIG IGGGQTIDLN VLLSAAINFF LIAFAVYFLV VLPYNTLRKK DATA SEQUENCE GEVEQPGDTQ VVLLTEIRDL LAQTN 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 0.000 176.328 176.300 0.047 0.000 1.140 1 M CA 0.000 55.312 55.300 0.021 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 L N 1.878 123.121 121.223 0.033 0.000 2.083 2 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 2 L C 2.424 179.351 176.870 0.096 0.000 1.083 2 L CA 1.820 56.693 54.840 0.055 0.000 0.752 2 L CB -0.226 41.852 42.059 0.031 0.000 0.899 2 L HN 0.329 nan 8.230 nan 0.000 0.433 3 K N -0.485 119.958 120.400 0.073 0.000 2.097 3 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 3 K C 1.854 178.512 176.600 0.096 0.000 1.050 3 K CA 1.383 57.714 56.287 0.072 0.000 0.938 3 K CB -0.272 32.256 32.500 0.046 0.000 0.718 3 K HN 0.449 nan 8.250 nan 0.000 0.442 4 G N 0.386 109.249 108.800 0.106 0.000 2.394 4 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 4 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 4 G C 1.293 176.320 174.900 0.212 0.000 1.165 4 G CA 0.227 45.395 45.100 0.114 0.000 0.784 4 G HN 0.267 nan 8.290 nan 0.000 0.535 5 F N 1.181 121.170 119.950 0.066 0.000 2.146 5 F HA 0.106 4.633 4.527 -0.000 0.000 0.298 5 F C 2.609 178.479 175.800 0.117 0.000 1.096 5 F CA 1.615 59.679 58.000 0.107 0.000 1.275 5 F CB -0.064 38.979 39.000 0.071 0.000 1.008 5 F HN 0.093 nan 8.300 nan 0.000 0.480 6 K N 0.193 120.742 120.400 0.247 0.000 2.097 6 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 6 K C 2.136 178.798 176.600 0.103 0.000 1.049 6 K CA 1.729 58.102 56.287 0.142 0.000 0.933 6 K CB -0.249 32.321 32.500 0.117 0.000 0.717 6 K HN 0.312 nan 8.250 nan 0.000 0.442 7 E N -0.690 119.582 120.200 0.119 0.000 2.152 7 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 7 E C 1.676 178.382 176.600 0.176 0.000 0.983 7 E CA 0.643 57.110 56.400 0.111 0.000 0.818 7 E CB -0.047 29.706 29.700 0.089 0.000 0.758 7 E HN 0.264 nan 8.360 nan 0.000 0.467 8 F N 1.073 121.000 119.950 -0.039 0.000 2.259 8 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 8 F C 1.756 177.494 175.800 -0.104 0.000 1.088 8 F CA 0.854 58.806 58.000 -0.081 0.000 1.358 8 F CB -0.173 38.749 39.000 -0.130 0.000 1.040 8 F HN 0.027 nan 8.300 nan 0.000 0.505 9 L N -0.793 120.407 121.223 -0.040 0.000 2.109 9 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 9 L C 2.671 179.493 176.870 -0.080 0.000 1.086 9 L CA 1.022 55.786 54.840 -0.127 0.000 0.760 9 L CB -1.155 40.856 42.059 -0.080 0.000 0.910 9 L HN 0.086 nan 8.230 nan 0.000 0.437 10 A N 0.578 123.386 122.820 -0.018 0.000 1.972 10 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 10 A C 2.348 179.917 177.584 -0.024 0.000 1.169 10 A CA 1.828 53.859 52.037 -0.009 0.000 0.635 10 A CB -0.464 18.547 19.000 0.019 0.000 0.810 10 A HN 0.342 nan 8.150 nan 0.000 0.446 11 R N 0.694 121.179 120.500 -0.026 0.000 2.148 11 R HA 0.003 4.343 4.340 -0.000 0.000 0.223 11 R C 1.450 177.662 176.300 -0.146 0.000 1.088 11 R CA 1.067 57.141 56.100 -0.043 0.000 0.985 11 R CB -1.225 29.102 30.300 0.046 0.000 0.880 11 R HN 0.298 nan 8.270 nan 0.000 0.451 12 G N 1.433 110.113 108.800 -0.200 0.000 2.686 12 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.280 12 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.280 12 G C 0.391 175.195 174.900 -0.160 0.000 0.666 12 G CA 0.312 45.270 45.100 -0.237 0.000 2.114 12 G HN 0.517 nan 8.290 nan 0.000 0.553 13 N N 2.012 120.624 118.700 -0.146 0.000 2.223 13 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 13 N C 2.022 177.459 175.510 -0.121 0.000 1.016 13 N CA 1.205 54.193 53.050 -0.103 0.000 0.863 13 N CB -0.142 38.293 38.487 -0.087 0.000 0.983 13 N HN 0.549 nan 8.380 nan 0.000 0.429 14 I N -0.488 119.974 120.570 -0.180 0.000 2.208 14 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 14 I C 2.041 178.064 176.117 -0.158 0.000 1.097 14 I CA 0.829 62.012 61.300 -0.194 0.000 1.363 14 I CB -0.489 37.315 38.000 -0.326 0.000 1.051 14 I HN 0.009 nan 8.210 nan 0.000 0.413 15 V N 1.128 120.944 119.914 -0.163 0.000 2.332 15 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 15 V C 1.991 178.037 176.094 -0.080 0.000 1.055 15 V CA 2.319 64.549 62.300 -0.117 0.000 1.038 15 V CB -0.827 30.933 31.823 -0.104 0.000 0.651 15 V HN 0.401 nan 8.190 nan 0.000 0.450 16 D N -0.098 120.256 120.400 -0.078 0.000 2.104 16 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 16 D C 2.062 178.328 176.300 -0.056 0.000 0.994 16 D CA 1.363 55.328 54.000 -0.058 0.000 0.830 16 D CB -0.184 40.583 40.800 -0.054 0.000 0.959 16 D HN 0.368 nan 8.370 nan 0.000 0.452 17 L N 0.166 121.351 121.223 -0.064 0.000 2.027 17 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 17 L C 2.143 178.986 176.870 -0.046 0.000 1.074 17 L CA 1.270 56.077 54.840 -0.054 0.000 0.745 17 L CB -0.267 41.757 42.059 -0.059 0.000 0.898 17 L HN 0.054 nan 8.230 nan 0.000 0.433 18 A N -0.406 122.381 122.820 -0.054 0.000 1.908 18 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 18 A C 2.176 179.745 177.584 -0.025 0.000 1.181 18 A CA 1.985 53.998 52.037 -0.040 0.000 0.627 18 A CB -0.997 17.971 19.000 -0.052 0.000 0.818 18 A HN 0.349 nan 8.150 nan 0.000 0.445 19 V N -0.106 119.790 119.914 -0.030 0.000 2.343 19 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 19 V C 3.041 179.124 176.094 -0.019 0.000 1.051 19 V CA 1.941 64.229 62.300 -0.019 0.000 1.036 19 V CB -1.328 30.481 31.823 -0.023 0.000 0.654 19 V HN 0.631 nan 8.190 nan 0.000 0.451 20 A N 0.665 123.468 122.820 -0.029 0.000 1.877 20 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 20 A C 2.453 180.027 177.584 -0.017 0.000 1.186 20 A CA 2.365 54.382 52.037 -0.032 0.000 0.620 20 A CB -0.851 18.123 19.000 -0.043 0.000 0.822 20 A HN 0.661 nan 8.150 nan 0.000 0.443 21 V N -2.293 117.616 119.914 -0.010 0.000 2.343 21 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 21 V C 2.146 178.252 176.094 0.020 0.000 1.051 21 V CA 2.265 64.569 62.300 0.006 0.000 1.036 21 V CB -1.287 30.539 31.823 0.005 0.000 0.654 21 V HN 0.196 nan 8.190 nan 0.000 0.451 22 V N 0.704 120.628 119.914 0.016 0.000 2.287 22 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 22 V C 2.511 178.630 176.094 0.041 0.000 1.053 22 V CA 2.818 65.135 62.300 0.027 0.000 1.027 22 V CB -0.519 31.317 31.823 0.021 0.000 0.646 22 V HN 0.543 nan 8.190 nan 0.000 0.447 23 I N 0.283 120.871 120.570 0.031 0.000 2.286 23 I HA -0.075 4.095 4.170 -0.000 0.000 0.245 23 I C 2.579 178.744 176.117 0.080 0.000 1.104 23 I CA 1.511 62.838 61.300 0.046 0.000 1.397 23 I CB -0.950 37.054 38.000 0.006 0.000 1.072 23 I HN 0.350 nan 8.210 nan 0.000 0.417 24 G N 0.876 109.705 108.800 0.049 0.000 2.421 24 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 24 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 24 G C 1.785 176.770 174.900 0.143 0.000 1.171 24 G CA 1.604 46.752 45.100 0.079 0.000 0.775 24 G HN 0.449 nan 8.290 nan 0.000 0.543 25 T N -0.132 114.481 114.554 0.099 0.000 2.777 25 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 25 T C 2.627 177.387 174.700 0.101 0.000 1.040 25 T CA 1.639 63.794 62.100 0.092 0.000 1.141 25 T CB -0.459 68.446 68.868 0.061 0.000 0.868 25 T HN 0.335 nan 8.240 nan 0.000 0.444 26 A N 1.223 124.105 122.820 0.103 0.000 1.902 26 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 26 A C 2.077 179.734 177.584 0.121 0.000 1.181 26 A CA 1.587 53.681 52.037 0.095 0.000 0.623 26 A CB -1.133 17.921 19.000 0.089 0.000 0.818 26 A HN 0.540 nan 8.150 nan 0.000 0.443 27 F N 1.986 121.946 119.950 0.017 0.000 2.146 27 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 27 F C 2.658 178.472 175.800 0.023 0.000 1.096 27 F CA 2.412 60.421 58.000 0.016 0.000 1.275 27 F CB -0.699 38.306 39.000 0.008 0.000 1.008 27 F HN 0.323 nan 8.300 nan 0.000 0.480 28 T N -0.907 113.740 114.554 0.154 0.000 2.759 28 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 28 T C 2.169 176.825 174.700 -0.073 0.000 1.042 28 T CA 1.128 63.244 62.100 0.027 0.000 1.140 28 T CB -1.276 67.676 68.868 0.140 0.000 0.864 28 T HN 0.323 nan 8.240 nan 0.000 0.455 29 A N 1.494 124.299 122.820 -0.024 0.000 1.902 29 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 29 A C 2.337 179.883 177.584 -0.062 0.000 1.181 29 A CA 1.520 53.544 52.037 -0.021 0.000 0.623 29 A CB -0.998 18.007 19.000 0.007 0.000 0.818 29 A HN 0.432 nan 8.150 nan 0.000 0.443 30 L N -0.151 121.001 121.223 -0.119 0.000 2.046 30 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 30 L C 2.521 179.297 176.870 -0.157 0.000 1.077 30 L CA 1.779 56.541 54.840 -0.131 0.000 0.747 30 L CB -0.429 41.529 42.059 -0.169 0.000 0.896 30 L HN 0.204 nan 8.230 nan 0.000 0.432 31 V N -0.728 118.992 119.914 -0.323 0.000 2.343 31 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 31 V C 2.602 178.665 176.094 -0.052 0.000 1.051 31 V CA 2.159 64.303 62.300 -0.261 0.000 1.036 31 V CB -1.503 30.104 31.823 -0.361 0.000 0.654 31 V HN 0.727 nan 8.190 nan 0.000 0.451 32 T N -2.446 112.086 114.554 -0.038 0.000 2.867 32 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 32 T C 1.902 176.626 174.700 0.040 0.000 1.057 32 T CA 0.861 62.975 62.100 0.022 0.000 1.136 32 T CB -0.240 68.639 68.868 0.019 0.000 0.874 32 T HN 0.234 nan 8.240 nan 0.000 0.466 33 K N 0.554 120.970 120.400 0.027 0.000 2.097 33 K HA 0.073 4.393 4.320 -0.000 0.000 0.205 33 K C 1.858 178.488 176.600 0.050 0.000 1.050 33 K CA 0.855 57.157 56.287 0.024 0.000 0.938 33 K CB -0.743 31.764 32.500 0.012 0.000 0.718 33 K HN 0.520 nan 8.250 nan 0.000 0.442 34 F N 2.091 122.001 119.950 -0.066 0.000 2.146 34 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 34 F C 2.063 177.833 175.800 -0.050 0.000 1.096 34 F CA 1.540 59.505 58.000 -0.059 0.000 1.275 34 F CB -0.625 38.332 39.000 -0.072 0.000 1.008 34 F HN -0.072 nan 8.300 nan 0.000 0.480 35 T N 0.457 115.220 114.554 0.349 0.000 2.720 35 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 35 T C 1.427 176.139 174.700 0.020 0.000 1.037 35 T CA 1.796 64.028 62.100 0.220 0.000 1.144 35 T CB -0.410 68.546 68.868 0.146 0.000 0.864 35 T HN 0.267 nan 8.240 nan 0.000 0.444 36 D N 1.063 121.463 120.400 -0.000 0.000 2.097 36 D HA -0.071 4.569 4.640 -0.000 0.000 0.197 36 D C 2.579 178.827 176.300 -0.087 0.000 0.984 36 D CA 1.636 55.615 54.000 -0.035 0.000 0.826 36 D CB -0.529 40.258 40.800 -0.022 0.000 0.973 36 D HN 0.506 nan 8.370 nan 0.000 0.460 37 S N 0.229 115.850 115.700 -0.132 0.000 2.345 37 S HA -0.080 4.390 4.470 -0.000 0.000 0.219 37 S C 1.983 176.437 174.600 -0.244 0.000 1.031 37 S CA 0.528 58.627 58.200 -0.169 0.000 0.984 37 S CB -0.252 62.849 63.200 -0.165 0.000 0.874 37 S HN 0.027 nan 8.310 nan 0.000 0.451 38 I N 2.278 122.583 120.570 -0.442 0.000 2.235 38 I HA 0.094 4.264 4.170 -0.000 0.000 0.241 38 I C 2.507 178.464 176.117 -0.268 0.000 1.085 38 I CA 0.638 61.655 61.300 -0.472 0.000 1.378 38 I CB -1.344 36.067 38.000 -0.981 0.000 1.076 38 I HN 0.333 nan 8.210 nan 0.000 0.415 39 I N 0.409 120.853 120.570 -0.211 0.000 2.277 39 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 39 I C 2.397 178.483 176.117 -0.051 0.000 1.094 39 I CA 1.275 62.536 61.300 -0.065 0.000 1.393 39 I CB -0.764 37.259 38.000 0.039 0.000 1.078 39 I HN 0.165 nan 8.210 nan 0.000 0.417 40 T N 1.862 116.384 114.554 -0.053 0.000 2.746 40 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 40 T C -0.472 174.201 174.700 -0.045 0.000 1.039 40 T CA 1.335 63.410 62.100 -0.041 0.000 1.142 40 T CB -1.532 67.314 68.868 -0.037 0.000 0.866 40 T HN 0.327 nan 8.240 nan 0.000 0.444 41 P HA -0.027 nan 4.420 nan 0.000 0.215 41 P C 1.411 178.685 177.300 -0.045 0.000 1.153 41 P CA 0.909 63.977 63.100 -0.052 0.000 0.853 41 P CB -0.145 31.516 31.700 -0.066 0.000 0.788 42 L N -0.421 120.773 121.223 -0.048 0.000 2.046 42 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 42 L C 2.710 179.562 176.870 -0.029 0.000 1.077 42 L CA 1.566 56.384 54.840 -0.037 0.000 0.747 42 L CB -1.478 40.560 42.059 -0.034 0.000 0.896 42 L HN -0.090 nan 8.230 nan 0.000 0.432 43 I N -0.288 120.264 120.570 -0.030 0.000 2.226 43 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 43 I C 1.981 178.083 176.117 -0.025 0.000 1.100 43 I CA 1.251 62.535 61.300 -0.027 0.000 1.374 43 I CB -1.418 36.564 38.000 -0.029 0.000 1.057 43 I HN 0.325 nan 8.210 nan 0.000 0.413 44 N N 0.635 119.319 118.700 -0.027 0.000 2.244 44 N HA -0.132 4.608 4.740 -0.000 0.000 0.183 44 N C 1.935 177.432 175.510 -0.022 0.000 1.016 44 N CA 0.599 53.634 53.050 -0.024 0.000 0.866 44 N CB -0.332 38.140 38.487 -0.026 0.000 0.980 44 N HN 0.190 nan 8.380 nan 0.000 0.430 45 R N 1.076 121.562 120.500 -0.023 0.000 2.091 45 R HA -0.018 4.322 4.340 -0.000 0.000 0.238 45 R C 1.762 178.052 176.300 -0.017 0.000 1.136 45 R CA 0.994 57.082 56.100 -0.020 0.000 0.959 45 R CB -0.506 29.782 30.300 -0.020 0.000 0.856 45 R HN 0.305 nan 8.270 nan 0.000 0.437 46 I N -0.115 120.445 120.570 -0.017 0.000 2.162 46 I HA -0.082 4.088 4.170 -0.000 0.000 0.238 46 I C 1.484 177.592 176.117 -0.015 0.000 1.076 46 I CA 0.951 62.242 61.300 -0.015 0.000 1.353 46 I CB -0.973 37.018 38.000 -0.015 0.000 1.063 46 I HN 0.269 nan 8.210 nan 0.000 0.408 47 G N 1.845 110.634 108.800 -0.017 0.000 2.263 47 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.266 47 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.266 47 G C 0.569 175.460 174.900 -0.014 0.000 0.817 47 G CA 0.509 45.599 45.100 -0.017 0.000 1.111 47 G HN 0.296 nan 8.290 nan 0.000 0.445 48 V N 0.553 120.459 119.914 -0.013 0.000 3.499 48 V HA 0.012 4.132 4.120 -0.000 0.000 0.308 48 V C 1.746 177.833 176.094 -0.012 0.000 1.319 48 V CA 0.369 62.662 62.300 -0.011 0.000 1.194 48 V CB -0.511 31.306 31.823 -0.010 0.000 1.072 48 V HN 0.562 nan 8.190 nan 0.000 0.426 49 N N 2.149 120.841 118.700 -0.014 0.000 2.171 49 N HA 0.096 4.835 4.740 -0.000 0.000 0.209 49 N C 1.355 176.857 175.510 -0.013 0.000 1.036 49 N CA 0.805 53.846 53.050 -0.015 0.000 1.042 49 N CB -0.620 37.856 38.487 -0.018 0.000 1.280 49 N HN 0.344 nan 8.380 nan 0.000 0.548 50 A N 1.669 124.480 122.820 -0.014 0.000 1.829 50 A HA -0.198 4.122 4.320 -0.000 0.000 0.338 50 A C 0.658 178.235 177.584 -0.011 0.000 0.916 50 A CA 0.833 52.862 52.037 -0.013 0.000 1.518 50 A CB -1.047 17.945 19.000 -0.013 0.000 0.646 50 A HN 0.467 nan 8.150 nan 0.000 0.228 51 Q N 1.004 120.797 119.800 -0.010 0.000 2.394 51 Q HA 0.771 5.111 4.340 -0.000 0.000 0.166 51 Q C 0.752 176.747 176.000 -0.008 0.000 1.037 51 Q CA 0.689 56.486 55.803 -0.009 0.000 1.023 51 Q CB 0.844 29.577 28.738 -0.008 0.000 2.067 51 Q HN 1.464 nan 8.270 nan 0.000 0.502 52 S N -1.690 114.006 115.700 -0.007 0.000 2.627 52 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 52 S C -1.866 172.730 174.600 -0.006 0.000 1.147 52 S CA -0.798 57.398 58.200 -0.007 0.000 0.944 52 S CB 0.752 63.948 63.200 -0.007 0.000 1.201 52 S HN 0.570 nan 8.310 nan 0.000 0.479 53 D N -0.948 119.449 120.400 -0.005 0.000 2.685 53 D HA 0.468 5.108 4.640 -0.000 0.000 0.236 53 D C -0.994 175.304 176.300 -0.004 0.000 1.233 53 D CA -0.402 53.596 54.000 -0.005 0.000 0.760 53 D CB 1.907 42.704 40.800 -0.004 0.000 1.410 53 D HN 0.721 nan 8.370 nan 0.000 0.439 54 V N 0.818 120.730 119.914 -0.004 0.000 2.814 54 V HA 0.459 4.579 4.120 -0.000 0.000 0.307 54 V C 1.155 177.247 176.094 -0.004 0.000 1.089 54 V CA 0.881 63.179 62.300 -0.004 0.000 1.212 54 V CB 0.730 32.551 31.823 -0.003 0.000 0.912 54 V HN 0.709 nan 8.190 nan 0.000 0.497 55 G N 4.411 113.209 108.800 -0.004 0.000 3.113 55 G HA2 0.609 4.569 3.960 -0.000 0.000 0.301 55 G HA3 0.609 4.569 3.960 -0.000 0.000 0.301 55 G C -0.761 174.137 174.900 -0.003 0.000 1.606 55 G CA -0.390 44.708 45.100 -0.004 0.000 1.060 55 G HN 0.640 nan 8.290 nan 0.000 0.540 56 I N 3.339 123.907 120.570 -0.003 0.000 2.692 56 I HA 0.194 4.364 4.170 -0.000 0.000 0.285 56 I C 0.407 176.522 176.117 -0.002 0.000 1.191 56 I CA -0.508 60.790 61.300 -0.003 0.000 1.128 56 I CB 0.954 38.953 38.000 -0.002 0.000 1.585 56 I HN 0.226 nan 8.210 nan 0.000 0.558 57 L N 4.638 125.859 121.223 -0.002 0.000 2.780 57 L HA -0.023 4.317 4.340 -0.000 0.000 0.275 57 L C 1.312 178.181 176.870 -0.002 0.000 1.153 57 L CA 0.396 55.235 54.840 -0.002 0.000 0.993 57 L CB -0.118 41.940 42.059 -0.002 0.000 1.319 57 L HN 0.535 nan 8.230 nan 0.000 0.479 58 R N 4.736 125.235 120.500 -0.002 0.000 3.688 58 R HA 0.110 4.450 4.340 -0.000 0.000 0.194 58 R C 0.027 176.326 176.300 -0.001 0.000 1.677 58 R CA 0.276 56.376 56.100 -0.002 0.000 1.351 58 R CB -0.142 30.157 30.300 -0.001 0.000 1.338 58 R HN 0.738 nan 8.270 nan 0.000 0.731 59 I N -0.680 119.889 120.570 -0.001 0.000 5.084 59 I HA 0.013 4.183 4.170 -0.000 0.000 0.375 59 I C 0.897 177.013 176.117 -0.001 0.000 0.777 59 I CA 0.827 62.126 61.300 -0.001 0.000 1.615 59 I CB 0.117 38.116 38.000 -0.001 0.000 2.957 59 I HN 0.419 nan 8.210 nan 0.000 0.926 60 G N 0.155 108.954 108.800 -0.002 0.000 2.571 60 G HA2 0.432 4.391 3.960 -0.000 0.000 0.204 60 G HA3 0.432 4.391 3.960 -0.000 0.000 0.204 60 G C 0.737 175.636 174.900 -0.002 0.000 1.315 60 G CA 0.776 45.876 45.100 -0.002 0.000 0.593 60 G HN 0.052 nan 8.290 nan 0.000 1.002 61 I N -1.096 119.473 120.570 -0.002 0.000 1.753 61 I HA 0.547 4.717 4.170 -0.000 0.000 0.326 61 I C 0.358 176.473 176.117 -0.002 0.000 0.403 61 I CA 0.427 61.726 61.300 -0.002 0.000 3.301 61 I CB 0.312 38.311 38.000 -0.002 0.000 1.556 61 I HN 0.515 nan 8.210 nan 0.000 0.547 62 G N 0.247 109.045 108.800 -0.003 0.000 2.588 62 G HA2 0.446 4.406 3.960 -0.000 0.000 0.239 62 G HA3 0.446 4.406 3.960 -0.000 0.000 0.239 62 G C -0.214 174.684 174.900 -0.003 0.000 1.275 62 G CA 0.089 45.187 45.100 -0.003 0.000 1.181 62 G HN 1.105 nan 8.290 nan 0.000 0.595 63 G N -0.233 108.565 108.800 -0.003 0.000 4.120 63 G HA2 0.817 4.777 3.960 -0.000 0.000 0.209 63 G HA3 0.817 4.777 3.960 -0.000 0.000 0.209 63 G C 0.700 175.598 174.900 -0.004 0.000 1.430 63 G CA 1.574 46.672 45.100 -0.003 0.000 0.975 63 G HN 2.335 nan 8.290 nan 0.000 0.525 64 G N -0.876 107.921 108.800 -0.004 0.000 2.340 64 G HA2 0.562 4.522 3.960 -0.000 0.000 0.298 64 G HA3 0.562 4.522 3.960 -0.000 0.000 0.298 64 G C -2.325 172.572 174.900 -0.005 0.000 1.498 64 G CA -0.014 45.084 45.100 -0.004 0.000 0.847 64 G HN 0.619 nan 8.290 nan 0.000 0.594 65 Q N -0.669 119.128 119.800 -0.005 0.000 2.377 65 Q HA 0.772 5.112 4.340 -0.000 0.000 0.279 65 Q C -0.493 175.503 176.000 -0.006 0.000 1.049 65 Q CA -0.146 55.654 55.803 -0.006 0.000 0.825 65 Q CB 2.303 31.038 28.738 -0.005 0.000 1.401 65 Q HN 1.343 nan 8.270 nan 0.000 0.404 66 T N -0.125 114.425 114.554 -0.007 0.000 2.906 66 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 66 T C -0.620 174.074 174.700 -0.009 0.000 1.061 66 T CA -0.716 61.379 62.100 -0.008 0.000 1.000 66 T CB 0.783 69.646 68.868 -0.009 0.000 1.103 66 T HN 0.547 nan 8.240 nan 0.000 0.486 67 I N 2.242 122.806 120.570 -0.010 0.000 2.371 67 I HA 0.265 4.435 4.170 -0.000 0.000 0.282 67 I C -0.867 175.242 176.117 -0.012 0.000 1.031 67 I CA -0.744 60.550 61.300 -0.011 0.000 1.180 67 I CB 0.880 38.874 38.000 -0.010 0.000 1.336 67 I HN 0.722 nan 8.210 nan 0.000 0.467 68 D N 6.822 127.214 120.400 -0.013 0.000 2.336 68 D HA 0.121 4.761 4.640 -0.000 0.000 0.249 68 D C 1.030 177.319 176.300 -0.018 0.000 1.213 68 D CA -0.279 53.712 54.000 -0.015 0.000 0.870 68 D CB 1.363 42.154 40.800 -0.015 0.000 1.076 68 D HN 0.342 nan 8.370 nan 0.000 0.483 69 L N 2.866 124.078 121.223 -0.019 0.000 2.249 69 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 69 L C 2.233 179.087 176.870 -0.027 0.000 1.090 69 L CA 0.775 55.602 54.840 -0.023 0.000 0.802 69 L CB -0.804 41.243 42.059 -0.021 0.000 0.947 69 L HN 0.520 nan 8.230 nan 0.000 0.453 70 N N 0.605 119.290 118.700 -0.025 0.000 2.149 70 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 70 N C 1.790 177.283 175.510 -0.028 0.000 1.019 70 N CA 1.586 54.620 53.050 -0.027 0.000 0.857 70 N CB -0.907 37.566 38.487 -0.024 0.000 0.997 70 N HN 0.237 nan 8.380 nan 0.000 0.426 71 V N 0.590 120.489 119.914 -0.024 0.000 2.379 71 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 71 V C 2.466 178.544 176.094 -0.026 0.000 1.044 71 V CA 1.033 63.320 62.300 -0.022 0.000 1.036 71 V CB -0.639 31.173 31.823 -0.018 0.000 0.664 71 V HN 0.262 nan 8.190 nan 0.000 0.453 72 L N -0.051 121.154 121.223 -0.030 0.000 2.017 72 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 72 L C 2.240 179.081 176.870 -0.048 0.000 1.073 72 L CA 2.603 57.421 54.840 -0.037 0.000 0.745 72 L CB -0.742 41.295 42.059 -0.035 0.000 0.894 72 L HN 0.435 nan 8.230 nan 0.000 0.432 73 L N -1.612 119.580 121.223 -0.052 0.000 2.056 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 73 L C 2.624 179.451 176.870 -0.072 0.000 1.078 73 L CA 1.619 56.416 54.840 -0.073 0.000 0.749 73 L CB -0.397 41.622 42.059 -0.066 0.000 0.901 73 L HN 0.425 nan 8.230 nan 0.000 0.433 74 S N -0.499 115.174 115.700 -0.045 0.000 2.382 74 S HA -0.187 4.283 4.470 -0.000 0.000 0.228 74 S C 2.093 176.684 174.600 -0.014 0.000 1.027 74 S CA 1.252 59.435 58.200 -0.029 0.000 0.991 74 S CB -0.298 62.891 63.200 -0.019 0.000 0.823 74 S HN 0.627 nan 8.310 nan 0.000 0.469 75 A N 1.291 124.104 122.820 -0.012 0.000 1.898 75 A HA 0.261 4.580 4.320 -0.000 0.000 0.216 75 A C 2.487 180.092 177.584 0.035 0.000 1.181 75 A CA 1.749 53.794 52.037 0.013 0.000 0.620 75 A CB -1.404 17.592 19.000 -0.005 0.000 0.819 75 A HN 0.758 nan 8.150 nan 0.000 0.442 76 A N 0.137 122.943 122.820 -0.024 0.000 1.908 76 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 76 A C 2.106 179.638 177.584 -0.088 0.000 1.181 76 A CA 1.601 53.609 52.037 -0.049 0.000 0.627 76 A CB -0.659 18.233 19.000 -0.179 0.000 0.818 76 A HN 0.508 nan 8.150 nan 0.000 0.445 77 I N 0.039 120.523 120.570 -0.144 0.000 2.286 77 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 77 I C 2.416 178.532 176.117 -0.002 0.000 1.115 77 I CA 1.659 62.873 61.300 -0.145 0.000 1.392 77 I CB -0.527 37.411 38.000 -0.103 0.000 1.065 77 I HN 0.529 nan 8.210 nan 0.000 0.418 78 N N 1.486 120.221 118.700 0.057 0.000 2.104 78 N HA -0.285 4.455 4.740 -0.000 0.000 0.190 78 N C 1.882 177.493 175.510 0.169 0.000 1.024 78 N CA 1.627 54.734 53.050 0.095 0.000 0.853 78 N CB -0.409 38.138 38.487 0.100 0.000 1.008 78 N HN 0.244 nan 8.380 nan 0.000 0.424 79 F N -0.084 119.918 119.950 0.085 0.000 2.102 79 F HA -0.027 4.500 4.527 -0.000 0.000 0.298 79 F C 1.689 177.654 175.800 0.276 0.000 1.105 79 F CA 1.181 59.287 58.000 0.176 0.000 1.239 79 F CB -0.532 38.599 39.000 0.218 0.000 0.991 79 F HN -0.009 nan 8.300 nan 0.000 0.474 80 F N 0.434 120.371 119.950 -0.022 0.000 2.134 80 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 80 F C 2.342 177.932 175.800 -0.349 0.000 1.097 80 F CA 1.159 59.043 58.000 -0.193 0.000 1.264 80 F CB -1.324 37.541 39.000 -0.225 0.000 1.001 80 F HN -0.057 nan 8.300 nan 0.000 0.479 81 L N -0.417 120.737 121.223 -0.114 0.000 2.127 81 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 81 L C 2.306 179.155 176.870 -0.035 0.000 1.089 81 L CA 1.202 55.930 54.840 -0.187 0.000 0.757 81 L CB -0.733 41.218 42.059 -0.180 0.000 0.899 81 L HN 0.143 nan 8.230 nan 0.000 0.434 82 I N -0.186 120.371 120.570 -0.021 0.000 2.252 82 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 82 I C 2.857 179.018 176.117 0.073 0.000 1.102 82 I CA 1.114 62.444 61.300 0.051 0.000 1.385 82 I CB -0.656 37.361 38.000 0.027 0.000 1.064 82 I HN 0.152 nan 8.210 nan 0.000 0.414 83 A N 1.212 123.999 122.820 -0.056 0.000 1.902 83 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 83 A C 2.087 179.867 177.584 0.327 0.000 1.181 83 A CA 1.623 53.671 52.037 0.019 0.000 0.623 83 A CB -0.871 18.041 19.000 -0.146 0.000 0.818 83 A HN 0.322 nan 8.150 nan 0.000 0.443 84 F N 0.039 120.031 119.950 0.070 0.000 2.186 84 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 84 F C 2.775 178.696 175.800 0.201 0.000 1.090 84 F CA 0.350 58.475 58.000 0.208 0.000 1.307 84 F CB -0.984 38.095 39.000 0.133 0.000 1.019 84 F HN 0.271 nan 8.300 nan 0.000 0.489 85 A N -0.519 122.504 122.820 0.338 0.000 1.872 85 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 85 A C 2.424 180.124 177.584 0.192 0.000 1.187 85 A CA 1.655 53.839 52.037 0.246 0.000 0.614 85 A CB -1.267 17.906 19.000 0.288 0.000 0.826 85 A HN 0.212 nan 8.150 nan 0.000 0.442 86 V N -0.938 119.077 119.914 0.168 0.000 2.323 86 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 86 V C 2.277 178.400 176.094 0.049 0.000 1.041 86 V CA 2.457 64.772 62.300 0.024 0.000 1.025 86 V CB -0.691 31.130 31.823 -0.003 0.000 0.656 86 V HN 0.718 nan 8.190 nan 0.000 0.451 87 Y N -0.165 120.149 120.300 0.023 0.000 2.163 87 Y HA -0.177 4.373 4.550 -0.000 0.000 0.288 87 Y C 2.067 177.977 175.900 0.017 0.000 1.136 87 Y CA 2.222 60.315 58.100 -0.013 0.000 1.147 87 Y CB -0.785 37.644 38.460 -0.052 0.000 0.987 87 Y HN 0.304 nan 8.280 nan 0.000 0.509 88 F N 0.079 119.645 119.950 -0.641 0.000 2.128 88 F HA -0.083 4.444 4.527 -0.000 0.000 0.295 88 F C 2.119 177.701 175.800 -0.363 0.000 1.100 88 F CA 1.490 59.057 58.000 -0.723 0.000 1.260 88 F CB -0.743 38.052 39.000 -0.340 0.000 1.009 88 F HN 0.243 nan 8.300 nan 0.000 0.476 89 L N -0.618 120.674 121.223 0.114 0.000 2.023 89 L HA -0.072 4.268 4.340 -0.000 0.000 0.205 89 L C 2.103 178.956 176.870 -0.028 0.000 1.073 89 L CA 1.598 56.478 54.840 0.066 0.000 0.745 89 L CB -0.827 41.254 42.059 0.038 0.000 0.900 89 L HN -0.008 nan 8.230 nan 0.000 0.435 90 V N -1.449 118.423 119.914 -0.070 0.000 2.346 90 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 90 V C 2.376 178.438 176.094 -0.054 0.000 1.037 90 V CA 1.441 63.693 62.300 -0.080 0.000 1.029 90 V CB -0.278 31.471 31.823 -0.124 0.000 0.663 90 V HN 0.290 nan 8.190 nan 0.000 0.454 91 V N 0.176 120.042 119.914 -0.081 0.000 2.379 91 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 91 V C 2.332 178.370 176.094 -0.092 0.000 1.044 91 V CA 2.021 64.304 62.300 -0.028 0.000 1.036 91 V CB -0.483 31.417 31.823 0.128 0.000 0.664 91 V HN 0.548 nan 8.190 nan 0.000 0.453 92 L N 1.615 122.656 121.223 -0.304 0.000 2.017 92 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 92 L C 0.303 177.088 176.870 -0.142 0.000 1.073 92 L CA 2.062 56.722 54.840 -0.299 0.000 0.745 92 L CB -1.383 40.350 42.059 -0.543 0.000 0.894 92 L HN 0.294 nan 8.230 nan 0.000 0.432 93 P HA -0.218 nan 4.420 nan 0.000 0.216 93 P C 1.253 178.568 177.300 0.026 0.000 1.153 93 P CA 1.533 64.616 63.100 -0.028 0.000 0.844 93 P CB -0.278 31.419 31.700 -0.005 0.000 0.787 94 Y N 0.967 121.225 120.300 -0.071 0.000 2.263 94 Y HA -0.099 4.451 4.550 -0.000 0.000 0.292 94 Y C 2.418 178.291 175.900 -0.046 0.000 1.130 94 Y CA 1.657 59.725 58.100 -0.053 0.000 1.179 94 Y CB -0.884 37.548 38.460 -0.047 0.000 0.998 94 Y HN -0.125 nan 8.280 nan 0.000 0.532 95 N N -1.354 117.386 118.700 0.067 0.000 2.216 95 N HA -0.133 4.607 4.740 -0.000 0.000 0.183 95 N C 1.702 177.178 175.510 -0.056 0.000 1.017 95 N CA 1.800 54.853 53.050 0.005 0.000 0.861 95 N CB -0.200 38.303 38.487 0.027 0.000 0.986 95 N HN 0.192 nan 8.380 nan 0.000 0.428 96 T N 0.383 114.898 114.554 -0.064 0.000 2.857 96 T HA 0.026 4.376 4.350 -0.000 0.000 0.266 96 T C 1.768 176.410 174.700 -0.097 0.000 1.048 96 T CA 0.627 62.681 62.100 -0.076 0.000 1.139 96 T CB -0.093 68.730 68.868 -0.075 0.000 0.874 96 T HN 0.160 nan 8.240 nan 0.000 0.455 97 L N 0.180 121.324 121.223 -0.131 0.000 2.156 97 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 97 L C 2.953 179.698 176.870 -0.209 0.000 1.095 97 L CA 0.862 55.602 54.840 -0.167 0.000 0.770 97 L CB -0.374 41.565 42.059 -0.200 0.000 0.914 97 L HN 0.036 nan 8.230 nan 0.000 0.439 98 R N 0.410 120.752 120.500 -0.263 0.000 2.090 98 R HA -0.068 4.272 4.340 -0.000 0.000 0.228 98 R C 2.197 178.420 176.300 -0.128 0.000 1.110 98 R CA 0.974 56.938 56.100 -0.227 0.000 0.973 98 R CB -0.252 29.911 30.300 -0.228 0.000 0.869 98 R HN 0.303 nan 8.270 nan 0.000 0.440 99 K N 0.717 121.057 120.400 -0.102 0.000 2.026 99 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 99 K C 1.864 178.425 176.600 -0.066 0.000 1.048 99 K CA 1.096 57.341 56.287 -0.070 0.000 0.929 99 K CB -0.019 32.447 32.500 -0.057 0.000 0.713 99 K HN 0.117 nan 8.250 nan 0.000 0.439 100 K N -0.203 120.154 120.400 -0.072 0.000 2.439 100 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 100 K C 0.380 176.941 176.600 -0.064 0.000 1.041 100 K CA 0.533 56.783 56.287 -0.062 0.000 0.970 100 K CB 0.076 32.539 32.500 -0.060 0.000 0.773 100 K HN 0.354 nan 8.250 nan 0.000 0.479 101 G N 2.334 111.086 108.800 -0.081 0.000 2.540 101 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.260 101 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.260 101 G C -0.155 174.698 174.900 -0.077 0.000 0.993 101 G CA 0.112 45.165 45.100 -0.080 0.000 1.327 101 G HN 0.449 nan 8.290 nan 0.000 0.485 102 E N -1.019 119.122 120.200 -0.100 0.000 2.703 102 E HA 0.147 4.497 4.350 -0.000 0.000 0.214 102 E C 0.403 176.947 176.600 -0.093 0.000 0.944 102 E CA -0.136 56.214 56.400 -0.083 0.000 1.299 102 E CB 1.112 30.768 29.700 -0.074 0.000 1.189 102 E HN 0.427 nan 8.360 nan 0.000 0.597 103 V N 2.081 121.917 119.914 -0.131 0.000 2.364 103 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 103 V C 0.123 176.175 176.094 -0.069 0.000 1.036 103 V CA -0.576 61.647 62.300 -0.128 0.000 0.880 103 V CB 1.167 32.828 31.823 -0.270 0.000 0.991 103 V HN 0.092 nan 8.190 nan 0.000 0.460 104 E N 3.607 123.788 120.200 -0.032 0.000 2.318 104 E HA 0.562 4.912 4.350 -0.000 0.000 0.265 104 E C -0.531 176.071 176.600 0.003 0.000 1.069 104 E CA -0.192 56.199 56.400 -0.016 0.000 0.893 104 E CB 1.089 30.783 29.700 -0.011 0.000 1.076 104 E HN 0.741 nan 8.360 nan 0.000 0.414 105 Q N 2.515 122.317 119.800 0.003 0.000 2.503 105 Q HA 0.162 4.502 4.340 -0.000 0.000 0.268 105 Q C -2.250 173.753 176.000 0.005 0.000 0.982 105 Q CA -1.456 54.354 55.803 0.012 0.000 0.907 105 Q CB 1.758 30.510 28.738 0.023 0.000 1.467 105 Q HN 0.383 nan 8.270 nan 0.000 0.394 106 P HA -0.188 nan 4.420 nan 0.000 0.216 106 P C 1.008 178.309 177.300 0.001 0.000 1.153 106 P CA 2.093 65.194 63.100 0.002 0.000 0.858 106 P CB 0.044 31.744 31.700 0.000 0.000 0.789 107 G N 0.165 108.967 108.800 0.003 0.000 2.418 107 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 107 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 107 G C 1.086 175.986 174.900 0.001 0.000 1.158 107 G CA 1.158 46.260 45.100 0.003 0.000 0.771 107 G HN 0.207 nan 8.290 nan 0.000 0.545 108 D N 0.347 120.747 120.400 0.000 0.000 2.117 108 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 108 D C 2.933 179.230 176.300 -0.005 0.000 0.982 108 D CA 1.743 55.740 54.000 -0.004 0.000 0.828 108 D CB -0.529 40.267 40.800 -0.007 0.000 0.967 108 D HN 0.392 nan 8.370 nan 0.000 0.464 109 T N -0.590 113.961 114.554 -0.005 0.000 2.833 109 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 109 T C 1.849 176.547 174.700 -0.004 0.000 1.054 109 T CA 0.888 62.985 62.100 -0.005 0.000 1.135 109 T CB -0.326 68.540 68.868 -0.004 0.000 0.869 109 T HN 0.181 nan 8.240 nan 0.000 0.466 110 Q N 0.515 120.314 119.800 -0.003 0.000 2.084 110 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 110 Q C 2.661 178.659 176.000 -0.003 0.000 0.978 110 Q CA 1.291 57.093 55.803 -0.002 0.000 0.844 110 Q CB -0.511 28.226 28.738 -0.002 0.000 0.898 110 Q HN 0.414 nan 8.270 nan 0.000 0.426 111 V N 0.401 120.313 119.914 -0.003 0.000 2.332 111 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 111 V C 2.286 178.378 176.094 -0.005 0.000 1.055 111 V CA 1.448 63.746 62.300 -0.004 0.000 1.038 111 V CB -0.506 31.314 31.823 -0.004 0.000 0.651 111 V HN 0.187 nan 8.190 nan 0.000 0.450 112 V N -0.379 119.531 119.914 -0.006 0.000 2.332 112 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 112 V C 2.289 178.380 176.094 -0.005 0.000 1.055 112 V CA 2.037 64.333 62.300 -0.006 0.000 1.038 112 V CB -0.505 31.314 31.823 -0.007 0.000 0.651 112 V HN 0.440 nan 8.190 nan 0.000 0.450 113 L N -1.068 120.152 121.223 -0.004 0.000 2.056 113 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 113 L C 2.478 179.346 176.870 -0.003 0.000 1.078 113 L CA 0.958 55.795 54.840 -0.004 0.000 0.749 113 L CB -0.471 41.586 42.059 -0.003 0.000 0.901 113 L HN 0.296 nan 8.230 nan 0.000 0.433 114 L N -0.182 121.039 121.223 -0.003 0.000 2.042 114 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 114 L C 2.634 179.503 176.870 -0.003 0.000 1.076 114 L CA 2.060 56.899 54.840 -0.003 0.000 0.749 114 L CB -1.594 40.464 42.059 -0.003 0.000 0.893 114 L HN 0.310 nan 8.230 nan 0.000 0.432 115 T N -0.741 113.811 114.554 -0.004 0.000 2.746 115 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 115 T C 1.730 176.428 174.700 -0.004 0.000 1.039 115 T CA 1.317 63.415 62.100 -0.004 0.000 1.142 115 T CB -0.107 68.758 68.868 -0.005 0.000 0.866 115 T HN 0.428 nan 8.240 nan 0.000 0.444 116 E N 0.682 120.880 120.200 -0.004 0.000 2.077 116 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 116 E C 2.225 178.823 176.600 -0.003 0.000 0.989 116 E CA 0.809 57.207 56.400 -0.004 0.000 0.800 116 E CB -0.200 29.497 29.700 -0.004 0.000 0.746 116 E HN 0.379 nan 8.360 nan 0.000 0.452 117 I N 1.224 121.793 120.570 -0.003 0.000 2.226 117 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 117 I C 2.647 178.763 176.117 -0.002 0.000 1.100 117 I CA 1.339 62.638 61.300 -0.002 0.000 1.374 117 I CB -0.992 37.007 38.000 -0.002 0.000 1.057 117 I HN 0.141 nan 8.210 nan 0.000 0.413 118 R N 1.237 121.736 120.500 -0.003 0.000 2.091 118 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 118 R C 1.812 178.110 176.300 -0.003 0.000 1.136 118 R CA 2.108 58.206 56.100 -0.003 0.000 0.959 118 R CB -0.138 30.160 30.300 -0.003 0.000 0.856 118 R HN 0.298 nan 8.270 nan 0.000 0.437 119 D N 0.824 121.222 120.400 -0.003 0.000 2.117 119 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 119 D C 2.086 178.385 176.300 -0.003 0.000 0.987 119 D CA 1.205 55.203 54.000 -0.003 0.000 0.829 119 D CB -0.235 40.563 40.800 -0.004 0.000 0.961 119 D HN 0.303 nan 8.370 nan 0.000 0.460 120 L N 0.062 121.283 121.223 -0.003 0.000 2.046 120 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 120 L C 2.433 179.302 176.870 -0.002 0.000 1.077 120 L CA 0.474 55.313 54.840 -0.002 0.000 0.747 120 L CB -0.437 41.620 42.059 -0.002 0.000 0.896 120 L HN 0.064 nan 8.230 nan 0.000 0.432 121 L N 0.480 121.702 121.223 -0.002 0.000 2.131 121 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 121 L C 2.637 179.505 176.870 -0.002 0.000 1.092 121 L CA 1.875 56.714 54.840 -0.002 0.000 0.759 121 L CB -0.657 41.401 42.059 -0.002 0.000 0.903 121 L HN 0.161 nan 8.230 nan 0.000 0.435 122 A N -1.746 121.073 122.820 -0.002 0.000 1.969 122 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 122 A C 2.150 179.733 177.584 -0.002 0.000 1.169 122 A CA 1.169 53.204 52.037 -0.002 0.000 0.635 122 A CB -0.370 18.628 19.000 -0.002 0.000 0.810 122 A HN 0.522 nan 8.150 nan 0.000 0.445 123 Q N -0.539 119.260 119.800 -0.002 0.000 2.119 123 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 123 Q C 2.098 178.097 176.000 -0.002 0.000 0.972 123 Q CA 1.935 57.737 55.803 -0.002 0.000 0.847 123 Q CB -0.735 28.002 28.738 -0.002 0.000 0.903 123 Q HN 0.647 nan 8.270 nan 0.000 0.433 124 T N 1.220 115.773 114.554 -0.002 0.000 2.867 124 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 124 T C 1.071 175.770 174.700 -0.001 0.000 1.057 124 T CA 0.698 62.797 62.100 -0.002 0.000 1.136 124 T CB -0.106 68.761 68.868 -0.001 0.000 0.874 124 T HN 0.309 nan 8.240 nan 0.000 0.466 125 N N 0.000 118.699 118.700 -0.002 0.000 1.763 125 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 125 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 125 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 125 N HN 0.000 nan 8.380 nan 0.000 0.667