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 2rks_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LKVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK GNNTHEQLLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.015 176.870 0.242 0.000 1.165 7 L CA 0.000 54.958 54.840 0.197 0.000 0.813 7 L CB 0.000 42.160 42.059 0.168 0.000 0.961 8 H N -0.067 119.074 119.070 0.117 0.000 2.851 8 H HA 0.532 5.089 4.556 0.001 0.000 0.372 8 H C -1.687 173.694 175.328 0.089 0.000 1.158 8 H CA -1.023 55.075 56.048 0.084 0.000 1.159 8 H CB 2.175 31.985 29.762 0.079 0.000 1.757 8 H HN 0.470 nan 8.280 nan 0.000 0.546 9 K N 2.226 122.620 120.400 -0.010 0.000 2.276 9 K HA 0.238 4.559 4.320 0.001 0.000 0.283 9 K C -0.363 176.226 176.600 -0.018 0.000 1.044 9 K CA -0.262 55.971 56.287 -0.090 0.000 0.944 9 K CB 1.197 33.596 32.500 -0.168 0.000 1.012 9 K HN 0.583 nan 8.250 nan 0.000 0.472 10 E N 4.024 124.210 120.200 -0.024 0.000 2.199 10 E HA 0.261 4.611 4.350 0.001 0.000 0.269 10 E C -2.397 174.259 176.600 0.093 0.000 0.899 10 E CA -2.260 54.202 56.400 0.103 0.000 0.772 10 E CB 1.722 31.571 29.700 0.249 0.000 1.155 10 E HN 0.362 nan 8.360 nan 0.000 0.408 11 P HA 0.211 nan 4.420 nan 0.000 0.272 11 P C -1.148 176.219 177.300 0.112 0.000 1.223 11 P CA -0.069 63.074 63.100 0.072 0.000 0.784 11 P CB 1.222 32.955 31.700 0.054 0.000 0.923 12 A N 1.474 124.335 122.820 0.069 0.000 2.581 12 A HA 0.735 5.056 4.320 0.001 0.000 0.290 12 A C -1.098 176.513 177.584 0.045 0.000 1.119 12 A CA -0.457 51.632 52.037 0.086 0.000 0.670 12 A CB 0.996 20.021 19.000 0.042 0.000 1.280 12 A HN 0.430 nan 8.150 nan 0.000 0.425 13 T N 1.061 115.649 114.554 0.057 0.000 2.848 13 T HA 0.509 4.859 4.350 0.001 0.000 0.285 13 T C -0.570 174.153 174.700 0.037 0.000 0.995 13 T CA -0.369 61.754 62.100 0.039 0.000 0.970 13 T CB 1.237 70.131 68.868 0.043 0.000 0.976 13 T HN 0.914 nan 8.240 nan 0.000 0.441 14 L N 3.921 125.155 121.223 0.018 0.000 2.455 14 L HA 0.369 4.709 4.340 0.001 0.000 0.272 14 L C 0.392 177.280 176.870 0.030 0.000 1.174 14 L CA 0.538 55.389 54.840 0.018 0.000 0.869 14 L CB -0.140 41.920 42.059 0.002 0.000 1.130 14 L HN 0.777 nan 8.230 nan 0.000 0.474 15 I N 2.543 123.138 120.570 0.042 0.000 3.136 15 I HA 0.205 4.376 4.170 0.001 0.000 0.262 15 I C 0.294 176.429 176.117 0.030 0.000 1.132 15 I CA -0.041 61.283 61.300 0.041 0.000 1.450 15 I CB 0.210 38.243 38.000 0.056 0.000 1.315 15 I HN 0.620 nan 8.210 nan 0.000 0.460 16 K N 0.923 121.343 120.400 0.032 0.000 2.557 16 K HA 0.581 4.901 4.320 0.001 0.000 0.257 16 K C -1.457 175.155 176.600 0.021 0.000 0.933 16 K CA -0.590 55.710 56.287 0.022 0.000 0.820 16 K CB 2.007 34.519 32.500 0.020 0.000 1.330 16 K HN 0.041 nan 8.250 nan 0.000 0.432 17 A N 4.364 127.191 122.820 0.011 0.000 2.409 17 A HA 0.408 4.729 4.320 0.001 0.000 0.262 17 A C 0.462 178.053 177.584 0.012 0.000 1.113 17 A CA -0.327 51.716 52.037 0.010 0.000 0.790 17 A CB -0.111 18.890 19.000 0.002 0.000 1.046 17 A HN 0.795 nan 8.150 nan 0.000 0.496 18 I N 0.026 120.604 120.570 0.014 0.000 3.718 18 I HA 0.205 4.376 4.170 0.001 0.000 0.297 18 I C 0.340 176.458 176.117 0.003 0.000 1.220 18 I CA 0.413 61.717 61.300 0.006 0.000 1.381 18 I CB 0.392 38.394 38.000 0.004 0.000 1.238 18 I HN 0.641 nan 8.210 nan 0.000 0.448 19 D N -1.094 119.310 120.400 0.008 0.000 2.768 19 D HA 0.288 4.929 4.640 0.001 0.000 0.327 19 D C 0.663 176.975 176.300 0.021 0.000 1.302 19 D CA 0.113 54.118 54.000 0.008 0.000 0.897 19 D CB 1.065 41.862 40.800 -0.005 0.000 1.420 19 D HN -0.048 nan 8.370 nan 0.000 0.494 20 G N -0.327 108.488 108.800 0.024 0.000 2.432 20 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 20 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 20 G C 0.718 175.634 174.900 0.027 0.000 1.135 20 G CA 1.540 46.663 45.100 0.038 0.000 0.767 20 G HN 0.575 nan 8.290 nan 0.000 0.550 21 D N -1.295 119.111 120.400 0.010 0.000 2.395 21 D HA 0.173 4.814 4.640 0.001 0.000 0.213 21 D C 0.241 176.546 176.300 0.008 0.000 1.110 21 D CA -0.089 53.913 54.000 0.003 0.000 0.835 21 D CB 0.168 40.964 40.800 -0.007 0.000 0.965 21 D HN 0.030 nan 8.370 nan 0.000 0.505 22 T N -0.028 114.535 114.554 0.014 0.000 2.993 22 T HA 0.552 4.903 4.350 0.001 0.000 0.312 22 T C -0.866 173.855 174.700 0.035 0.000 1.115 22 T CA -0.741 61.374 62.100 0.025 0.000 1.027 22 T CB 2.253 71.124 68.868 0.005 0.000 1.116 22 T HN 0.121 nan 8.240 nan 0.000 0.464 23 V N 0.322 120.275 119.914 0.066 0.000 2.841 23 V HA 0.777 4.898 4.120 0.001 0.000 0.310 23 V C -0.759 175.409 176.094 0.124 0.000 1.090 23 V CA -1.182 61.158 62.300 0.066 0.000 0.930 23 V CB 2.097 33.939 31.823 0.033 0.000 1.014 23 V HN 0.844 nan 8.190 nan 0.000 0.425 24 K N 3.558 124.017 120.400 0.099 0.000 2.185 24 K HA 0.807 5.128 4.320 0.001 0.000 0.269 24 K C -1.430 175.255 176.600 0.141 0.000 0.987 24 K CA -0.652 55.712 56.287 0.129 0.000 0.865 24 K CB 1.288 33.834 32.500 0.077 0.000 1.090 24 K HN 0.856 nan 8.250 nan 0.000 0.450 25 L N 3.127 124.486 121.223 0.226 0.000 2.350 25 L HA 0.509 4.850 4.340 0.001 0.000 0.260 25 L C -0.664 176.346 176.870 0.233 0.000 1.015 25 L CA -1.432 53.521 54.840 0.188 0.000 0.821 25 L CB 1.864 44.003 42.059 0.134 0.000 1.370 25 L HN 0.620 nan 8.230 nan 0.000 0.416 26 M N 2.254 121.960 119.600 0.176 0.000 2.108 26 M HA 0.342 4.823 4.480 0.001 0.000 0.354 26 M C -1.498 174.955 176.300 0.255 0.000 1.229 26 M CA -0.046 55.359 55.300 0.176 0.000 1.081 26 M CB 0.388 33.050 32.600 0.104 0.000 1.606 26 M HN 0.367 nan 8.290 nan 0.000 0.467 27 Y N 4.905 125.301 120.300 0.160 0.000 2.346 27 Y HA 0.393 4.944 4.550 0.001 0.000 0.332 27 Y C -0.239 175.754 175.900 0.154 0.000 0.985 27 Y CA -0.924 57.290 58.100 0.190 0.000 1.112 27 Y CB 1.052 39.737 38.460 0.375 0.000 1.170 27 Y HN 0.854 nan 8.280 nan 0.000 0.447 28 K N 4.694 124.848 120.400 -0.410 0.000 3.071 28 K HA -0.223 4.097 4.320 0.001 0.000 0.265 28 K C 0.854 177.378 176.600 -0.127 0.000 1.060 28 K CA 1.021 57.093 56.287 -0.358 0.000 0.767 28 K CB -1.614 30.550 32.500 -0.559 0.000 1.241 28 K HN 1.460 nan 8.250 nan 0.000 0.486 29 G N -0.562 108.212 108.800 -0.043 0.000 2.162 29 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 29 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 29 G C -0.182 174.731 174.900 0.022 0.000 0.976 29 G CA 0.766 45.865 45.100 -0.003 0.000 0.655 29 G HN 0.301 nan 8.290 nan 0.000 0.533 30 Q N 0.013 119.841 119.800 0.046 0.000 2.397 30 Q HA 0.474 4.815 4.340 0.001 0.000 0.275 30 Q C -2.699 173.372 176.000 0.117 0.000 1.090 30 Q CA -1.900 53.943 55.803 0.067 0.000 0.809 30 Q CB 2.937 31.710 28.738 0.058 0.000 1.362 30 Q HN 0.279 nan 8.270 nan 0.000 0.431 31 P HA 0.224 nan 4.420 nan 0.000 0.271 31 P C -0.780 176.591 177.300 0.118 0.000 1.216 31 P CA -0.077 63.091 63.100 0.112 0.000 0.776 31 P CB 0.958 32.701 31.700 0.073 0.000 0.881 32 M N 1.551 121.240 119.600 0.147 0.000 2.413 32 M HA 0.283 4.763 4.480 0.001 0.000 0.287 32 M C -1.348 174.955 176.300 0.006 0.000 1.186 32 M CA -0.264 55.060 55.300 0.039 0.000 0.927 32 M CB 2.417 35.041 32.600 0.040 0.000 1.715 32 M HN 0.124 nan 8.290 nan 0.000 0.478 33 T N 3.702 118.181 114.554 -0.124 0.000 2.837 33 T HA 0.640 4.990 4.350 0.001 0.000 0.285 33 T C -1.249 173.307 174.700 -0.240 0.000 0.984 33 T CA -0.039 62.029 62.100 -0.054 0.000 1.049 33 T CB 0.443 69.293 68.868 -0.029 0.000 0.947 33 T HN 0.366 nan 8.240 nan 0.000 0.472 34 F N 1.878 121.809 119.950 -0.032 0.000 2.482 34 F HA 0.581 5.109 4.527 0.001 0.000 0.331 34 F C 0.348 176.110 175.800 -0.062 0.000 1.115 34 F CA -1.231 56.729 58.000 -0.067 0.000 0.955 34 F CB 1.619 40.539 39.000 -0.134 0.000 1.136 34 F HN 0.275 nan 8.300 nan 0.000 0.452 35 R N 2.963 123.522 120.500 0.098 0.000 2.254 35 R HA 0.535 4.876 4.340 0.001 0.000 0.318 35 R C -1.428 174.882 176.300 0.017 0.000 1.031 35 R CA -0.514 55.612 56.100 0.044 0.000 0.905 35 R CB 0.349 30.664 30.300 0.025 0.000 1.050 35 R HN 0.550 nan 8.270 nan 0.000 0.456 36 L N 5.611 126.829 121.223 -0.007 0.000 2.477 36 L HA 0.156 4.496 4.340 0.001 0.000 0.272 36 L C 0.238 177.061 176.870 -0.078 0.000 1.157 36 L CA 0.520 55.329 54.840 -0.052 0.000 0.889 36 L CB 0.137 42.175 42.059 -0.034 0.000 1.158 36 L HN 0.608 nan 8.230 nan 0.000 0.473 37 L N 5.879 126.999 121.223 -0.172 0.000 2.485 37 L HA -0.000 4.340 4.340 0.001 0.000 0.275 37 L C 0.982 177.811 176.870 -0.068 0.000 1.207 37 L CA -0.112 54.603 54.840 -0.208 0.000 0.855 37 L CB 0.178 41.882 42.059 -0.592 0.000 1.114 37 L HN 0.698 nan 8.230 nan 0.000 0.485 38 K N -0.386 119.985 120.400 -0.047 0.000 3.426 38 K HA -0.188 4.133 4.320 0.001 0.000 0.315 38 K C -0.348 176.226 176.600 -0.045 0.000 1.293 38 K CA 1.178 57.450 56.287 -0.025 0.000 0.955 38 K CB -2.483 30.058 32.500 0.068 0.000 1.238 38 K HN 0.513 nan 8.250 nan 0.000 0.441 39 V N -1.088 118.801 119.914 -0.041 0.000 2.630 39 V HA 0.733 4.853 4.120 0.001 0.000 0.305 39 V C -0.256 175.804 176.094 -0.057 0.000 1.046 39 V CA -0.822 61.448 62.300 -0.049 0.000 0.934 39 V CB 2.502 34.303 31.823 -0.037 0.000 1.003 39 V HN 0.108 nan 8.190 nan 0.000 0.451 40 D N 3.230 123.589 120.400 -0.068 0.000 2.440 40 D HA 0.459 5.100 4.640 0.001 0.000 0.252 40 D C 0.097 176.356 176.300 -0.068 0.000 1.180 40 D CA 0.034 53.998 54.000 -0.061 0.000 0.894 40 D CB 1.441 42.197 40.800 -0.073 0.000 1.111 40 D HN 1.048 nan 8.370 nan 0.000 0.544 41 T N 1.042 115.567 114.554 -0.050 0.000 2.927 41 T HA 0.747 5.098 4.350 0.001 0.000 0.281 41 T C -2.408 172.269 174.700 -0.038 0.000 0.998 41 T CA -1.810 60.259 62.100 -0.052 0.000 1.019 41 T CB 1.422 70.271 68.868 -0.031 0.000 1.061 41 T HN 0.078 nan 8.240 nan 0.000 0.518 42 P HA 0.295 nan 4.420 nan 0.000 0.277 42 P C -0.203 177.094 177.300 -0.003 0.000 1.240 42 P CA -0.567 62.520 63.100 -0.022 0.000 0.798 42 P CB 0.426 32.123 31.700 -0.005 0.000 0.979 43 E N 0.626 120.827 120.200 0.002 0.000 2.390 43 E HA 0.114 4.465 4.350 0.001 0.000 0.261 43 E C 0.770 177.381 176.600 0.019 0.000 1.076 43 E CA 0.430 56.849 56.400 0.032 0.000 0.905 43 E CB 0.323 30.069 29.700 0.077 0.000 0.984 43 E HN 0.538 nan 8.360 nan 0.000 0.427 44 T N -1.970 112.601 114.554 0.028 0.000 2.966 44 T HA 0.098 4.449 4.350 0.001 0.000 0.254 44 T C 0.315 175.028 174.700 0.022 0.000 0.961 44 T CA -0.340 61.769 62.100 0.015 0.000 0.915 44 T CB 0.189 69.062 68.868 0.009 0.000 1.186 44 T HN 0.410 nan 8.240 nan 0.000 0.505 45 K N 1.111 121.531 120.400 0.034 0.000 2.701 45 K HA 0.472 4.793 4.320 0.001 0.000 0.212 45 K C -1.584 175.046 176.600 0.050 0.000 1.035 45 K CA -0.806 55.495 56.287 0.024 0.000 1.048 45 K CB 0.874 33.367 32.500 -0.012 0.000 1.234 45 K HN 0.195 nan 8.250 nan 0.000 0.540 46 H N 3.626 122.679 119.070 -0.028 0.000 2.759 46 H HA 0.238 4.795 4.556 0.001 0.000 0.354 46 H C -2.098 173.218 175.328 -0.020 0.000 1.074 46 H CA -1.871 54.162 56.048 -0.025 0.000 1.226 46 H CB 2.368 32.117 29.762 -0.023 0.000 1.648 46 H HN 0.339 nan 8.280 nan 0.000 0.529 47 P HA -0.135 nan 4.420 nan 0.000 0.213 47 P C -0.096 177.328 177.300 0.207 0.000 1.170 47 P CA 0.960 64.121 63.100 0.103 0.000 0.898 47 P CB 0.607 32.315 31.700 0.013 0.000 0.787 48 K N 0.944 121.594 120.400 0.416 0.000 2.234 48 K HA 0.147 4.467 4.320 0.001 0.000 0.282 48 K C 0.960 177.539 176.600 -0.035 0.000 1.039 48 K CA -0.195 56.210 56.287 0.197 0.000 0.928 48 K CB 1.150 33.769 32.500 0.198 0.000 1.039 48 K HN 0.149 nan 8.250 nan 0.000 0.470 49 K N 0.316 120.670 120.400 -0.076 0.000 4.528 49 K HA -0.318 4.002 4.320 0.001 0.000 0.441 49 K C 1.011 177.564 176.600 -0.078 0.000 0.390 49 K CA 1.277 57.482 56.287 -0.138 0.000 1.912 49 K CB -1.557 30.762 32.500 -0.302 0.000 0.729 49 K HN 0.958 nan 8.250 nan 0.000 0.541 50 G N -0.191 108.595 108.800 -0.024 0.000 2.728 50 G HA2 -0.316 3.645 3.960 0.001 0.000 0.269 50 G HA3 -0.316 3.645 3.960 0.001 0.000 0.269 50 G C -0.322 174.586 174.900 0.013 0.000 1.334 50 G CA 0.046 45.160 45.100 0.023 0.000 0.974 50 G HN 0.538 nan 8.290 nan 0.000 0.550 51 V N 2.657 122.561 119.914 -0.016 0.000 2.328 51 V HA 0.500 4.620 4.120 0.001 0.000 0.278 51 V C 0.347 176.411 176.094 -0.050 0.000 1.021 51 V CA -0.377 61.908 62.300 -0.024 0.000 0.838 51 V CB 1.116 32.923 31.823 -0.026 0.000 0.999 51 V HN 0.598 nan 8.190 nan 0.000 0.447 52 E N 3.008 123.177 120.200 -0.052 0.000 2.349 52 E HA 0.258 4.608 4.350 0.001 0.000 0.265 52 E C -0.036 176.516 176.600 -0.081 0.000 1.064 52 E CA -0.693 55.667 56.400 -0.067 0.000 0.886 52 E CB 1.337 31.001 29.700 -0.060 0.000 1.036 52 E HN 0.489 nan 8.360 nan 0.000 0.413 53 K N 1.726 122.054 120.400 -0.119 0.000 2.451 53 K HA -0.101 4.219 4.320 0.001 0.000 0.280 53 K C -0.749 175.753 176.600 -0.163 0.000 1.020 53 K CA 0.307 56.440 56.287 -0.256 0.000 1.008 53 K CB 0.138 32.434 32.500 -0.340 0.000 0.917 53 K HN 0.574 nan 8.250 nan 0.000 0.478 54 Y N 0.203 120.466 120.300 -0.062 0.000 4.936 54 Y HA -0.265 4.285 4.550 0.001 0.000 0.260 54 Y C 1.338 177.202 175.900 -0.059 0.000 0.928 54 Y CA 1.027 59.086 58.100 -0.067 0.000 1.869 54 Y CB -2.096 36.301 38.460 -0.104 0.000 1.344 54 Y HN 0.900 nan 8.280 nan 0.000 0.521 55 G N 0.024 108.848 108.800 0.040 0.000 2.433 55 G HA2 -0.173 3.787 3.960 0.001 0.000 0.216 55 G HA3 -0.173 3.787 3.960 0.001 0.000 0.216 55 G C -0.536 174.380 174.900 0.027 0.000 1.186 55 G CA 1.629 46.742 45.100 0.022 0.000 0.779 55 G HN 0.404 nan 8.290 nan 0.000 0.543 56 P HA 0.035 nan 4.420 nan 0.000 0.217 56 P C 1.429 178.759 177.300 0.051 0.000 1.151 56 P CA 1.095 64.208 63.100 0.022 0.000 0.828 56 P CB 0.127 31.828 31.700 0.001 0.000 0.788 57 E N -0.145 120.099 120.200 0.074 0.000 2.072 57 E HA -0.115 4.235 4.350 0.001 0.000 0.191 57 E C 2.141 178.816 176.600 0.125 0.000 0.985 57 E CA 1.497 57.965 56.400 0.113 0.000 0.801 57 E CB -1.244 28.559 29.700 0.172 0.000 0.750 57 E HN 0.114 nan 8.360 nan 0.000 0.452 58 A N 0.309 123.184 122.820 0.091 0.000 1.902 58 A HA -0.182 4.139 4.320 0.001 0.000 0.217 58 A C 2.343 179.996 177.584 0.115 0.000 1.181 58 A CA 1.840 53.919 52.037 0.071 0.000 0.623 58 A CB -0.647 18.362 19.000 0.015 0.000 0.818 58 A HN 0.203 nan 8.150 nan 0.000 0.443 59 S N -0.135 115.613 115.700 0.080 0.000 2.382 59 S HA -0.033 4.437 4.470 0.001 0.000 0.228 59 S C 2.280 176.927 174.600 0.077 0.000 1.027 59 S CA 1.159 59.398 58.200 0.066 0.000 0.991 59 S CB -0.428 62.795 63.200 0.038 0.000 0.823 59 S HN 0.791 nan 8.310 nan 0.000 0.469 60 A N 0.806 123.679 122.820 0.088 0.000 1.898 60 A HA -0.029 4.291 4.320 0.001 0.000 0.216 60 A C 1.874 179.507 177.584 0.082 0.000 1.181 60 A CA 1.206 53.286 52.037 0.072 0.000 0.620 60 A CB -0.823 18.220 19.000 0.071 0.000 0.819 60 A HN 0.488 nan 8.150 nan 0.000 0.442 61 F N 1.186 121.136 119.950 -0.001 0.000 2.069 61 F HA -0.181 4.346 4.527 0.001 0.000 0.298 61 F C 2.571 178.363 175.800 -0.014 0.000 1.113 61 F CA 2.445 60.441 58.000 -0.006 0.000 1.214 61 F CB -0.610 38.385 39.000 -0.008 0.000 0.978 61 F HN 0.203 nan 8.300 nan 0.000 0.474 62 T N 0.513 115.198 114.554 0.218 0.000 2.720 62 T HA -0.255 4.096 4.350 0.001 0.000 0.268 62 T C 1.982 176.667 174.700 -0.024 0.000 1.037 62 T CA 1.776 63.934 62.100 0.097 0.000 1.144 62 T CB -0.350 68.587 68.868 0.115 0.000 0.864 62 T HN 0.247 nan 8.240 nan 0.000 0.444 63 K N 1.065 121.458 120.400 -0.012 0.000 2.009 63 K HA -0.150 4.171 4.320 0.001 0.000 0.210 63 K C 2.385 178.941 176.600 -0.074 0.000 1.049 63 K CA 1.594 57.862 56.287 -0.031 0.000 0.929 63 K CB -0.137 32.356 32.500 -0.012 0.000 0.714 63 K HN 0.175 nan 8.250 nan 0.000 0.440 64 K N 0.459 120.791 120.400 -0.112 0.000 2.057 64 K HA -0.174 4.147 4.320 0.001 0.000 0.207 64 K C 2.256 178.744 176.600 -0.186 0.000 1.049 64 K CA 1.694 57.895 56.287 -0.144 0.000 0.931 64 K CB -0.118 32.277 32.500 -0.175 0.000 0.714 64 K HN 0.205 nan 8.250 nan 0.000 0.440 65 M N 0.681 120.114 119.600 -0.279 0.000 2.117 65 M HA -0.162 4.318 4.480 0.001 0.000 0.262 65 M C 1.906 178.124 176.300 -0.137 0.000 1.065 65 M CA 1.834 56.979 55.300 -0.259 0.000 1.114 65 M CB 0.069 32.468 32.600 -0.335 0.000 1.361 65 M HN 0.164 nan 8.290 nan 0.000 0.408 66 V N -2.736 117.118 119.914 -0.101 0.000 2.719 66 V HA -0.079 4.041 4.120 0.001 0.000 0.252 66 V C 1.600 177.663 176.094 -0.052 0.000 1.065 66 V CA 1.564 63.825 62.300 -0.064 0.000 1.086 66 V CB -1.076 30.719 31.823 -0.047 0.000 0.700 66 V HN 0.493 nan 8.190 nan 0.000 0.467 67 E N 1.163 121.330 120.200 -0.056 0.000 2.107 67 E HA -0.101 4.250 4.350 0.001 0.000 0.191 67 E C 1.715 178.290 176.600 -0.042 0.000 0.982 67 E CA 1.203 57.578 56.400 -0.041 0.000 0.809 67 E CB -0.205 29.472 29.700 -0.038 0.000 0.756 67 E HN 0.602 nan 8.360 nan 0.000 0.459 68 N N 0.768 119.433 118.700 -0.058 0.000 2.463 68 N HA 0.019 4.760 4.740 0.001 0.000 0.181 68 N C 0.173 175.657 175.510 -0.043 0.000 1.078 68 N CA 0.258 53.276 53.050 -0.052 0.000 0.902 68 N CB 0.094 38.541 38.487 -0.067 0.000 0.970 68 N HN 0.023 nan 8.380 nan 0.000 0.451 69 A N 1.061 123.855 122.820 -0.043 0.000 2.462 69 A HA 0.064 4.385 4.320 0.001 0.000 0.243 69 A C 1.429 179.001 177.584 -0.020 0.000 1.076 69 A CA -0.158 51.861 52.037 -0.031 0.000 0.773 69 A CB 0.643 19.626 19.000 -0.029 0.000 1.010 69 A HN 0.122 nan 8.150 nan 0.000 0.493 70 K N 0.823 121.215 120.400 -0.014 0.000 2.166 70 K HA 0.050 4.371 4.320 0.001 0.000 0.201 70 K C -0.127 176.469 176.600 -0.005 0.000 1.052 70 K CA 0.965 57.246 56.287 -0.009 0.000 0.969 70 K CB -0.006 32.489 32.500 -0.008 0.000 0.761 70 K HN 0.674 nan 8.250 nan 0.000 0.459 71 K N 1.484 121.881 120.400 -0.004 0.000 2.426 71 K HA 0.361 4.682 4.320 0.001 0.000 0.254 71 K C -1.033 175.568 176.600 0.002 0.000 0.936 71 K CA -0.722 55.565 56.287 -0.000 0.000 0.801 71 K CB 2.189 34.689 32.500 -0.000 0.000 1.139 71 K HN -0.049 nan 8.250 nan 0.000 0.424 72 I N 2.615 123.184 120.570 -0.002 0.000 2.441 72 I HA 0.349 4.520 4.170 0.001 0.000 0.295 72 I C -0.115 175.995 176.117 -0.011 0.000 0.994 72 I CA -0.553 60.740 61.300 -0.011 0.000 1.144 72 I CB 1.681 39.660 38.000 -0.035 0.000 1.314 72 I HN 0.659 nan 8.210 nan 0.000 0.445 73 E N 3.748 123.950 120.200 0.002 0.000 2.317 73 E HA 0.572 4.923 4.350 0.001 0.000 0.270 73 E C -1.379 175.188 176.600 -0.055 0.000 0.885 73 E CA -0.717 55.676 56.400 -0.011 0.000 0.760 73 E CB 3.280 32.974 29.700 -0.010 0.000 1.227 73 E HN 0.207 nan 8.360 nan 0.000 0.434 74 V N 1.958 121.770 119.914 -0.171 0.000 2.435 74 V HA 0.295 4.416 4.120 0.001 0.000 0.290 74 V C -0.499 175.435 176.094 -0.267 0.000 1.030 74 V CA -0.391 61.663 62.300 -0.410 0.000 0.881 74 V CB 1.640 32.998 31.823 -0.776 0.000 0.983 74 V HN 0.666 nan 8.190 nan 0.000 0.445 75 E N 4.333 124.411 120.200 -0.203 0.000 2.325 75 E HA 0.406 4.757 4.350 0.001 0.000 0.248 75 E C -1.400 175.165 176.600 -0.059 0.000 0.912 75 E CA -0.542 55.849 56.400 -0.015 0.000 0.782 75 E CB 0.870 30.780 29.700 0.350 0.000 1.264 75 E HN 0.467 nan 8.360 nan 0.000 0.417 76 F N 2.121 122.082 119.950 0.017 0.000 2.450 76 F HA 0.149 4.677 4.527 0.001 0.000 0.339 76 F C 1.334 177.191 175.800 0.095 0.000 1.146 76 F CA 0.142 58.156 58.000 0.022 0.000 1.267 76 F CB 0.552 39.564 39.000 0.020 0.000 1.178 76 F HN 0.478 nan 8.300 nan 0.000 0.585 77 D N 0.699 121.258 120.400 0.265 0.000 2.507 77 D HA 0.164 4.805 4.640 0.001 0.000 0.280 77 D C 0.816 177.226 176.300 0.182 0.000 1.219 77 D CA -0.209 53.934 54.000 0.239 0.000 1.085 77 D CB 0.913 41.830 40.800 0.195 0.000 1.134 77 D HN 0.300 nan 8.370 nan 0.000 0.583 78 K N -0.430 120.050 120.400 0.134 0.000 2.459 78 K HA 0.164 4.484 4.320 0.001 0.000 0.193 78 K C 0.975 177.622 176.600 0.078 0.000 1.030 78 K CA -0.068 56.279 56.287 0.100 0.000 1.026 78 K CB 0.316 32.864 32.500 0.080 0.000 0.809 78 K HN 0.330 nan 8.250 nan 0.000 0.504 79 G N 0.748 109.596 108.800 0.079 0.000 2.849 79 G HA2 0.141 4.101 3.960 0.001 0.000 0.174 79 G HA3 0.141 4.101 3.960 0.001 0.000 0.174 79 G C -0.648 174.278 174.900 0.044 0.000 1.370 79 G CA -0.535 44.600 45.100 0.059 0.000 1.040 79 G HN 0.073 nan 8.290 nan 0.000 0.582 80 Q N -0.381 119.440 119.800 0.036 0.000 2.330 80 Q HA 0.224 4.564 4.340 0.001 0.000 0.279 80 Q C 0.821 176.839 176.000 0.030 0.000 1.024 80 Q CA 0.311 56.125 55.803 0.018 0.000 0.900 80 Q CB 1.316 30.063 28.738 0.015 0.000 1.221 80 Q HN 0.395 nan 8.270 nan 0.000 0.396 81 R N 0.258 120.756 120.500 -0.003 0.000 2.312 81 R HA 0.054 4.394 4.340 0.001 0.000 0.205 81 R C 0.185 176.525 176.300 0.066 0.000 0.904 81 R CA 0.509 56.624 56.100 0.023 0.000 1.052 81 R CB 0.680 30.824 30.300 -0.260 0.000 1.014 81 R HN 0.697 nan 8.270 nan 0.000 0.503 82 T N -1.322 113.238 114.554 0.010 0.000 2.933 82 T HA 0.289 4.639 4.350 0.001 0.000 0.305 82 T C -0.844 173.851 174.700 -0.008 0.000 1.092 82 T CA -1.221 60.877 62.100 -0.003 0.000 1.008 82 T CB 2.279 71.126 68.868 -0.034 0.000 1.102 82 T HN 0.004 nan 8.240 nan 0.000 0.469 83 D N 1.118 121.516 120.400 -0.003 0.000 2.466 83 D HA 0.240 4.881 4.640 0.001 0.000 0.262 83 D C 1.406 177.671 176.300 -0.059 0.000 1.177 83 D CA -0.978 53.016 54.000 -0.010 0.000 1.035 83 D CB 0.813 41.636 40.800 0.038 0.000 1.105 83 D HN 0.760 nan 8.370 nan 0.000 0.551 84 K N -0.913 119.397 120.400 -0.150 0.000 2.360 84 K HA -0.181 4.140 4.320 0.001 0.000 0.201 84 K C 0.662 177.048 176.600 -0.356 0.000 1.046 84 K CA 1.045 57.162 56.287 -0.284 0.000 0.945 84 K CB -0.474 31.777 32.500 -0.414 0.000 0.750 84 K HN 0.388 nan 8.250 nan 0.000 0.464 85 Y N 0.678 120.962 120.300 -0.025 0.000 2.468 85 Y HA 0.255 4.806 4.550 0.001 0.000 0.268 85 Y C 1.409 177.286 175.900 -0.038 0.000 1.177 85 Y CA 0.102 58.185 58.100 -0.029 0.000 1.265 85 Y CB 0.649 39.091 38.460 -0.030 0.000 1.103 85 Y HN 0.374 nan 8.280 nan 0.000 0.522 86 G N 0.768 109.593 108.800 0.042 0.000 2.148 86 G HA2 -0.301 3.659 3.960 0.001 0.000 0.254 86 G HA3 -0.301 3.659 3.960 0.001 0.000 0.254 86 G C 0.324 175.205 174.900 -0.031 0.000 0.981 86 G CA -0.300 44.801 45.100 0.001 0.000 0.670 86 G HN 0.328 nan 8.290 nan 0.000 0.528 87 R N 0.314 120.808 120.500 -0.011 0.000 2.410 87 R HA 0.504 4.845 4.340 0.001 0.000 0.288 87 R C 1.093 177.311 176.300 -0.137 0.000 1.051 87 R CA 0.062 56.108 56.100 -0.089 0.000 1.021 87 R CB 0.870 31.159 30.300 -0.019 0.000 1.032 87 R HN 0.271 nan 8.270 nan 0.000 0.481 88 G N 2.338 110.921 108.800 -0.361 0.000 2.483 88 G HA2 0.263 4.223 3.960 0.001 0.000 0.248 88 G HA3 0.263 4.223 3.960 0.001 0.000 0.248 88 G C -0.342 174.581 174.900 0.039 0.000 1.248 88 G CA -0.579 44.388 45.100 -0.221 0.000 0.838 88 G HN 0.366 nan 8.290 nan 0.000 0.566 89 L N 1.885 123.217 121.223 0.180 0.000 2.277 89 L HA 0.651 4.992 4.340 0.001 0.000 0.284 89 L C 0.445 177.306 176.870 -0.016 0.000 1.028 89 L CA -0.317 54.563 54.840 0.066 0.000 0.835 89 L CB 1.090 43.173 42.059 0.040 0.000 1.215 89 L HN 0.713 nan 8.230 nan 0.000 0.425 90 A N 2.523 125.235 122.820 -0.179 0.000 2.588 90 A HA 0.754 5.075 4.320 0.001 0.000 0.290 90 A C -1.926 175.374 177.584 -0.474 0.000 1.136 90 A CA -0.521 51.263 52.037 -0.422 0.000 0.681 90 A CB 1.035 19.667 19.000 -0.614 0.000 1.282 90 A HN 0.387 nan 8.150 nan 0.000 0.421 91 Y N 0.573 120.796 120.300 -0.128 0.000 2.320 91 Y HA 0.556 5.107 4.550 0.001 0.000 0.334 91 Y C 0.261 175.989 175.900 -0.286 0.000 1.055 91 Y CA -0.699 57.293 58.100 -0.180 0.000 1.143 91 Y CB 0.986 39.411 38.460 -0.060 0.000 1.193 91 Y HN 0.316 nan 8.280 nan 0.000 0.477 92 I N 4.333 124.757 120.570 -0.243 0.000 2.404 92 I HA 0.274 4.445 4.170 0.001 0.000 0.293 92 I C -0.820 175.098 176.117 -0.331 0.000 0.992 92 I CA -1.582 59.574 61.300 -0.239 0.000 1.149 92 I CB 0.925 38.796 38.000 -0.215 0.000 1.315 92 I HN 0.522 nan 8.210 nan 0.000 0.446 93 Y N 3.368 123.613 120.300 -0.092 0.000 2.429 93 Y HA 0.687 5.238 4.550 0.001 0.000 0.342 93 Y C 0.303 176.163 175.900 -0.067 0.000 1.004 93 Y CA -0.969 57.092 58.100 -0.066 0.000 1.075 93 Y CB 2.102 40.525 38.460 -0.061 0.000 1.214 93 Y HN 0.621 nan 8.280 nan 0.000 0.455 94 A N 2.168 125.035 122.820 0.078 0.000 2.310 94 A HA 0.548 4.868 4.320 0.001 0.000 0.304 94 A C -0.678 176.928 177.584 0.036 0.000 1.231 94 A CA -0.735 51.317 52.037 0.024 0.000 0.799 94 A CB 0.151 19.137 19.000 -0.023 0.000 1.162 94 A HN 0.895 nan 8.150 nan 0.000 0.486 95 D N 2.065 122.481 120.400 0.028 0.000 2.689 95 D HA -0.210 4.430 4.640 0.001 0.000 0.237 95 D C 1.223 177.542 176.300 0.032 0.000 1.148 95 D CA 2.564 56.574 54.000 0.017 0.000 0.656 95 D CB -1.223 39.578 40.800 0.002 0.000 1.050 95 D HN 1.936 nan 8.370 nan 0.000 0.426 96 G N -0.955 107.879 108.800 0.057 0.000 2.184 96 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 96 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 96 G C 0.283 175.287 174.900 0.173 0.000 0.975 96 G CA 0.737 45.875 45.100 0.062 0.000 0.642 96 G HN 0.408 nan 8.290 nan 0.000 0.536 97 K N 0.342 120.834 120.400 0.154 0.000 2.185 97 K HA 0.481 4.801 4.320 0.001 0.000 0.269 97 K C 0.227 176.864 176.600 0.062 0.000 0.987 97 K CA -0.782 55.573 56.287 0.114 0.000 0.865 97 K CB 1.646 34.172 32.500 0.042 0.000 1.090 97 K HN 0.288 nan 8.250 nan 0.000 0.450 98 M N 4.079 123.631 119.600 -0.080 0.000 2.184 98 M HA -0.025 4.456 4.480 0.001 0.000 0.351 98 M C 0.874 177.044 176.300 -0.217 0.000 1.395 98 M CA -0.098 54.931 55.300 -0.452 0.000 1.117 98 M CB 0.787 33.018 32.600 -0.616 0.000 1.708 98 M HN 0.386 nan 8.290 nan 0.000 0.468 99 V N 4.819 124.617 119.914 -0.194 0.000 2.343 99 V HA -0.295 3.826 4.120 0.001 0.000 0.247 99 V C 1.655 177.739 176.094 -0.017 0.000 1.051 99 V CA 2.174 64.450 62.300 -0.040 0.000 1.036 99 V CB -1.092 30.708 31.823 -0.039 0.000 0.654 99 V HN 0.837 nan 8.190 nan 0.000 0.451 100 N N 0.562 119.213 118.700 -0.081 0.000 2.036 100 N HA -0.233 4.507 4.740 0.001 0.000 0.195 100 N C 1.868 177.351 175.510 -0.046 0.000 1.037 100 N CA 1.876 54.905 53.050 -0.036 0.000 0.855 100 N CB -0.419 38.084 38.487 0.026 0.000 1.033 100 N HN 0.647 nan 8.380 nan 0.000 0.423 101 E N 0.287 120.436 120.200 -0.086 0.000 2.077 101 E HA -0.108 4.243 4.350 0.001 0.000 0.193 101 E C 1.847 178.418 176.600 -0.049 0.000 0.989 101 E CA 1.030 57.383 56.400 -0.078 0.000 0.800 101 E CB -0.115 29.516 29.700 -0.115 0.000 0.746 101 E HN 0.385 nan 8.360 nan 0.000 0.452 102 A N 1.092 123.912 122.820 -0.001 0.000 1.940 102 A HA -0.167 4.154 4.320 0.001 0.000 0.219 102 A C 2.196 179.710 177.584 -0.117 0.000 1.176 102 A CA 1.052 53.133 52.037 0.073 0.000 0.631 102 A CB -0.620 18.557 19.000 0.295 0.000 0.814 102 A HN 0.319 nan 8.150 nan 0.000 0.446 103 L N -0.745 120.392 121.223 -0.145 0.000 2.017 103 L HA -0.159 4.182 4.340 0.001 0.000 0.208 103 L C 2.572 179.264 176.870 -0.296 0.000 1.073 103 L CA 1.171 55.776 54.840 -0.392 0.000 0.745 103 L CB -0.382 41.578 42.059 -0.164 0.000 0.894 103 L HN 0.271 nan 8.230 nan 0.000 0.432 104 V N -0.365 119.462 119.914 -0.146 0.000 2.307 104 V HA -0.266 3.855 4.120 0.001 0.000 0.245 104 V C 2.595 178.654 176.094 -0.060 0.000 1.045 104 V CA 1.744 64.000 62.300 -0.072 0.000 1.024 104 V CB -0.580 31.223 31.823 -0.032 0.000 0.651 104 V HN 0.413 nan 8.190 nan 0.000 0.449 105 R N 0.638 121.089 120.500 -0.081 0.000 2.127 105 R HA -0.185 4.156 4.340 0.001 0.000 0.238 105 R C 2.048 178.298 176.300 -0.084 0.000 1.134 105 R CA 1.577 57.639 56.100 -0.063 0.000 0.975 105 R CB -0.548 29.724 30.300 -0.045 0.000 0.865 105 R HN 0.475 nan 8.270 nan 0.000 0.447 106 Q N -0.707 118.981 119.800 -0.185 0.000 2.444 106 Q HA 0.187 4.527 4.340 0.001 0.000 0.206 106 Q C 0.405 176.293 176.000 -0.188 0.000 0.948 106 Q CA 0.836 56.506 55.803 -0.222 0.000 0.946 106 Q CB 0.228 28.676 28.738 -0.483 0.000 1.027 106 Q HN 0.513 nan 8.270 nan 0.000 0.513 107 G N 0.170 108.905 108.800 -0.109 0.000 2.176 107 G HA2 -0.251 3.710 3.960 0.001 0.000 0.252 107 G HA3 -0.251 3.710 3.960 0.001 0.000 0.252 107 G C 0.263 174.988 174.900 -0.291 0.000 1.024 107 G CA 0.577 45.636 45.100 -0.068 0.000 0.755 107 G HN 0.419 nan 8.290 nan 0.000 0.507 108 L N -0.767 120.281 121.223 -0.293 0.000 2.808 108 L HA 0.653 4.993 4.340 0.001 0.000 0.246 108 L C 1.036 177.775 176.870 -0.219 0.000 1.153 108 L CA 0.589 55.254 54.840 -0.291 0.000 0.956 108 L CB 0.268 42.127 42.059 -0.335 0.000 1.270 108 L HN 0.656 nan 8.230 nan 0.000 0.528 109 A N -0.122 122.579 122.820 -0.198 0.000 2.605 109 A HA 0.621 4.942 4.320 0.001 0.000 0.294 109 A C -1.237 176.289 177.584 -0.097 0.000 1.062 109 A CA -0.715 51.235 52.037 -0.144 0.000 0.682 109 A CB 1.510 20.447 19.000 -0.105 0.000 1.278 109 A HN -0.016 nan 8.150 nan 0.000 0.410 110 K N 0.421 120.764 120.400 -0.094 0.000 2.185 110 K HA 0.674 4.994 4.320 0.001 0.000 0.240 110 K C -0.647 175.923 176.600 -0.050 0.000 0.983 110 K CA -0.820 55.463 56.287 -0.006 0.000 0.873 110 K CB 2.019 34.494 32.500 -0.041 0.000 1.118 110 K HN 0.411 nan 8.250 nan 0.000 0.441 111 V N 1.483 121.363 119.914 -0.057 0.000 2.583 111 V HA 0.298 4.419 4.120 0.001 0.000 0.287 111 V C 0.022 175.903 176.094 -0.354 0.000 1.051 111 V CA -0.491 61.719 62.300 -0.149 0.000 1.010 111 V CB 1.127 32.877 31.823 -0.122 0.000 0.988 111 V HN 0.872 nan 8.190 nan 0.000 0.478 112 A N 4.485 127.099 122.820 -0.343 0.000 2.337 112 A HA 0.819 5.139 4.320 0.001 0.000 0.329 112 A C -1.127 176.172 177.584 -0.475 0.000 1.146 112 A CA -0.552 51.209 52.037 -0.459 0.000 0.800 112 A CB 0.688 19.573 19.000 -0.190 0.000 1.220 112 A HN 0.733 nan 8.150 nan 0.000 0.472 113 Y N 1.657 121.852 120.300 -0.174 0.000 2.341 113 Y HA 0.475 5.025 4.550 0.001 0.000 0.340 113 Y C 0.721 176.230 175.900 -0.651 0.000 0.997 113 Y CA -1.043 56.798 58.100 -0.432 0.000 1.149 113 Y CB 0.499 38.739 38.460 -0.367 0.000 1.171 113 Y HN 0.205 nan 8.280 nan 0.000 0.494 114 V N 1.077 120.667 119.914 -0.539 0.000 3.219 114 V HA 0.031 4.151 4.120 0.001 0.000 0.240 114 V C -0.451 175.497 176.094 -0.243 0.000 1.222 114 V CA -0.552 61.555 62.300 -0.321 0.000 1.181 114 V CB -0.897 30.853 31.823 -0.121 0.000 0.941 114 V HN 0.917 nan 8.190 nan 0.000 0.471 115 Y N 1.186 121.541 120.300 0.092 0.000 3.038 115 Y HA -0.247 4.304 4.550 0.001 0.000 0.176 115 Y C 0.703 176.632 175.900 0.048 0.000 1.628 115 Y CA 0.325 58.466 58.100 0.068 0.000 1.020 115 Y CB -1.870 36.625 38.460 0.060 0.000 1.423 115 Y HN 0.336 nan 8.280 nan 0.000 0.418 116 K N -0.033 120.456 120.400 0.148 0.000 2.761 116 K HA 0.402 4.722 4.320 0.001 0.000 0.196 116 K C 1.131 177.781 176.600 0.083 0.000 1.134 116 K CA 0.261 56.607 56.287 0.099 0.000 1.082 116 K CB 1.239 33.776 32.500 0.063 0.000 0.768 116 K HN 0.630 nan 8.250 nan 0.000 0.475 117 G N 1.580 110.443 108.800 0.104 0.000 2.176 117 G HA2 -0.218 3.742 3.960 0.001 0.000 0.253 117 G HA3 -0.218 3.742 3.960 0.001 0.000 0.253 117 G C -0.265 174.688 174.900 0.088 0.000 0.979 117 G CA -0.292 44.861 45.100 0.089 0.000 0.641 117 G HN 0.308 nan 8.290 nan 0.000 0.530 118 N N 1.599 120.351 118.700 0.086 0.000 3.083 118 N HA 0.275 5.016 4.740 0.001 0.000 0.260 118 N C 0.293 175.875 175.510 0.120 0.000 1.163 118 N CA -0.245 52.860 53.050 0.091 0.000 1.060 118 N CB 0.417 38.927 38.487 0.038 0.000 1.345 118 N HN 0.421 nan 8.380 nan 0.000 0.515 119 N N -0.234 118.538 118.700 0.119 0.000 2.170 119 N HA 0.020 4.761 4.740 0.001 0.000 0.222 119 N C 1.074 176.626 175.510 0.070 0.000 1.218 119 N CA -0.037 53.081 53.050 0.113 0.000 0.889 119 N CB 0.490 39.044 38.487 0.111 0.000 1.083 119 N HN 0.152 nan 8.380 nan 0.000 0.520 120 T N 0.516 115.084 114.554 0.024 0.000 2.624 120 T HA -0.157 4.193 4.350 0.001 0.000 0.268 120 T C 0.943 175.500 174.700 -0.239 0.000 1.041 120 T CA 1.397 63.402 62.100 -0.159 0.000 1.159 120 T CB -0.218 68.446 68.868 -0.340 0.000 0.863 120 T HN 0.378 nan 8.240 nan 0.000 0.434 121 H N 0.514 119.540 119.070 -0.072 0.000 2.537 121 H HA 0.304 4.861 4.556 0.001 0.000 0.295 121 H C 1.798 177.097 175.328 -0.048 0.000 1.054 121 H CA 0.039 55.991 56.048 -0.160 0.000 1.156 121 H CB 0.050 29.529 29.762 -0.472 0.000 1.468 121 H HN 0.444 nan 8.280 nan 0.000 0.551 122 E N 1.375 121.630 120.200 0.091 0.000 2.058 122 E HA -0.224 4.126 4.350 0.001 0.000 0.194 122 E C 2.142 178.774 176.600 0.054 0.000 0.997 122 E CA 1.387 57.834 56.400 0.078 0.000 0.801 122 E CB 0.275 30.024 29.700 0.082 0.000 0.746 122 E HN 0.141 nan 8.360 nan 0.000 0.450 123 Q N -0.019 119.810 119.800 0.049 0.000 2.084 123 Q HA -0.084 4.256 4.340 0.001 0.000 0.202 123 Q C 2.202 178.213 176.000 0.018 0.000 0.978 123 Q CA 1.567 57.389 55.803 0.032 0.000 0.844 123 Q CB -0.685 28.071 28.738 0.030 0.000 0.898 123 Q HN 0.443 nan 8.270 nan 0.000 0.426 124 L N -0.414 120.823 121.223 0.023 0.000 2.013 124 L HA -0.167 4.173 4.340 0.001 0.000 0.212 124 L C 1.990 178.847 176.870 -0.022 0.000 1.073 124 L CA 1.741 56.577 54.840 -0.006 0.000 0.753 124 L CB -0.448 41.597 42.059 -0.024 0.000 0.890 124 L HN 0.328 nan 8.230 nan 0.000 0.432 125 L N -1.212 120.006 121.223 -0.008 0.000 2.072 125 L HA -0.109 4.232 4.340 0.001 0.000 0.205 125 L C 2.755 179.616 176.870 -0.015 0.000 1.079 125 L CA 0.621 55.453 54.840 -0.013 0.000 0.752 125 L CB -0.654 41.411 42.059 0.011 0.000 0.906 125 L HN 0.172 nan 8.230 nan 0.000 0.436 126 R N 0.473 120.969 120.500 -0.008 0.000 2.096 126 R HA -0.155 4.185 4.340 0.001 0.000 0.235 126 R C 2.152 178.430 176.300 -0.036 0.000 1.127 126 R CA 1.098 57.188 56.100 -0.017 0.000 0.968 126 R CB -0.489 29.812 30.300 0.002 0.000 0.861 126 R HN 0.370 nan 8.270 nan 0.000 0.440 127 K N 0.531 120.913 120.400 -0.030 0.000 2.002 127 K HA -0.092 4.228 4.320 0.001 0.000 0.209 127 K C 1.943 178.510 176.600 -0.054 0.000 1.048 127 K CA 1.553 57.815 56.287 -0.041 0.000 0.930 127 K CB -0.096 32.386 32.500 -0.030 0.000 0.714 127 K HN 0.094 nan 8.250 nan 0.000 0.438 128 A N 1.417 124.209 122.820 -0.046 0.000 1.940 128 A HA -0.232 4.089 4.320 0.001 0.000 0.219 128 A C 2.022 179.572 177.584 -0.057 0.000 1.176 128 A CA 1.973 53.981 52.037 -0.048 0.000 0.631 128 A CB -0.558 18.417 19.000 -0.042 0.000 0.814 128 A HN 0.644 nan 8.150 nan 0.000 0.446 129 E N -0.237 119.931 120.200 -0.052 0.000 2.072 129 E HA -0.079 4.271 4.350 0.001 0.000 0.191 129 E C 2.159 178.623 176.600 -0.227 0.000 0.985 129 E CA 0.930 57.295 56.400 -0.059 0.000 0.801 129 E CB -0.268 29.428 29.700 -0.008 0.000 0.750 129 E HN 0.524 nan 8.360 nan 0.000 0.452 130 A N 0.771 123.472 122.820 -0.199 0.000 1.908 130 A HA -0.259 4.061 4.320 0.001 0.000 0.218 130 A C 2.131 179.570 177.584 -0.243 0.000 1.181 130 A CA 1.822 53.707 52.037 -0.252 0.000 0.627 130 A CB -0.629 18.276 19.000 -0.157 0.000 0.818 130 A HN 0.294 nan 8.150 nan 0.000 0.445 131 Q N -0.243 119.460 119.800 -0.162 0.000 2.084 131 Q HA -0.009 4.331 4.340 0.001 0.000 0.202 131 Q C 2.065 177.982 176.000 -0.138 0.000 0.978 131 Q CA 2.048 57.775 55.803 -0.127 0.000 0.844 131 Q CB -0.607 28.083 28.738 -0.080 0.000 0.898 131 Q HN 0.568 nan 8.270 nan 0.000 0.426 132 A N 0.289 123.023 122.820 -0.143 0.000 1.930 132 A HA -0.189 4.131 4.320 0.001 0.000 0.217 132 A C 2.053 179.518 177.584 -0.197 0.000 1.175 132 A CA 1.694 53.684 52.037 -0.077 0.000 0.627 132 A CB -0.531 18.511 19.000 0.071 0.000 0.815 132 A HN 0.376 nan 8.150 nan 0.000 0.443 133 K N -0.041 120.000 120.400 -0.598 0.000 2.025 133 K HA -0.168 4.152 4.320 0.001 0.000 0.207 133 K C 2.179 178.590 176.600 -0.315 0.000 1.049 133 K CA 1.721 57.529 56.287 -0.798 0.000 0.933 133 K CB -0.187 31.584 32.500 -1.215 0.000 0.714 133 K HN 0.435 nan 8.250 nan 0.000 0.438 134 K N 0.914 121.163 120.400 -0.251 0.000 2.103 134 K HA -0.182 4.138 4.320 0.001 0.000 0.207 134 K C 1.205 177.754 176.600 -0.085 0.000 1.048 134 K CA 1.833 58.035 56.287 -0.142 0.000 0.930 134 K CB 0.071 32.498 32.500 -0.121 0.000 0.716 134 K HN 0.226 nan 8.250 nan 0.000 0.444 135 E N 0.383 120.538 120.200 -0.075 0.000 2.502 135 E HA -0.008 4.342 4.350 0.001 0.000 0.194 135 E C -0.547 176.052 176.600 -0.002 0.000 1.062 135 E CA 0.051 56.432 56.400 -0.032 0.000 0.867 135 E CB 0.246 29.931 29.700 -0.025 0.000 0.888 135 E HN 0.194 nan 8.360 nan 0.000 0.510 136 K N 0.705 121.111 120.400 0.011 0.000 3.077 136 K HA -0.200 4.121 4.320 0.001 0.000 0.264 136 K C -0.506 176.144 176.600 0.083 0.000 1.008 136 K CA 0.180 56.513 56.287 0.077 0.000 0.740 136 K CB -1.544 30.988 32.500 0.053 0.000 1.273 136 K HN 0.275 nan 8.250 nan 0.000 0.477 137 L N 1.385 122.664 121.223 0.093 0.000 2.319 137 L HA 0.080 4.421 4.340 0.001 0.000 0.280 137 L C 1.254 178.069 176.870 -0.091 0.000 1.099 137 L CA 0.043 54.896 54.840 0.021 0.000 0.828 137 L CB 0.560 42.629 42.059 0.017 0.000 1.150 137 L HN 0.393 nan 8.230 nan 0.000 0.442 138 N N 2.672 121.230 118.700 -0.236 0.000 1.482 138 N HA -0.391 4.350 4.740 0.001 0.000 0.143 138 N C 1.192 176.090 175.510 -1.021 0.000 0.494 138 N CA 2.685 55.281 53.050 -0.757 0.000 1.128 138 N CB -0.820 37.191 38.487 -0.794 0.000 1.360 138 N HN 0.809 nan 8.380 nan 0.000 0.441 139 I N -2.786 117.132 120.570 -1.088 0.000 2.657 139 I HA -0.088 4.083 4.170 0.001 0.000 0.261 139 I C 1.485 177.271 176.117 -0.553 0.000 1.212 139 I CA 1.521 62.357 61.300 -0.774 0.000 1.453 139 I CB -0.555 36.969 38.000 -0.793 0.000 1.092 139 I HN 0.384 nan 8.210 nan 0.000 0.452 140 W N 2.108 123.294 121.300 -0.190 0.000 3.239 140 W HA 0.272 4.932 4.660 0.000 0.000 0.348 140 W C 1.633 178.116 176.519 -0.061 0.000 1.183 140 W CA -0.164 57.124 57.345 -0.096 0.000 1.819 140 W CB 0.023 29.426 29.460 -0.095 0.000 1.091 140 W HN 0.137 nan 8.180 nan 0.000 0.629 141 S N 0.000 115.757 115.700 0.095 0.000 2.498 141 S HA 0.000 4.470 4.470 0.001 0.000 0.327 141 S CA 0.000 58.256 58.200 0.094 0.000 1.107 141 S CB 0.000 63.247 63.200 0.078 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517