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 3o6o_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMTETFAFQA EINQLMSLII NTFYSNKEIF LRELISNSSD ACDKIRYQSL DATA SEQUENCE TNQSVLGDEP HLRIRVIPDR VNKTLTVEDS GIGMTKADLV NNLGTIARSG DATA SEQUENCE TKSFMEALEA GGDMSMIGQF GVGFYSAYLV ADRVTVVSKN NEDDAYTWES DATA SEQUENCE SAGGTFTVTS TPDCDLKRGT RIVLHLKEDQ QEYLEERRLK DLIKKHSEFI DATA SEQUENCE GYDIELMVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 0 G C 0.000 174.892 174.900 -0.014 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 1 M N 2.454 122.045 119.600 -0.016 0.000 2.307 1 M HA 0.312 4.769 4.480 -0.038 0.000 0.346 1 M C -0.477 175.810 176.300 -0.022 0.000 1.552 1 M CA 0.473 55.757 55.300 -0.026 0.000 1.116 1 M CB -0.269 32.315 32.600 -0.028 0.000 1.889 1 M HN 0.407 nan 8.290 nan 0.000 0.460 2 T N 5.762 120.293 114.554 -0.038 0.000 2.786 2 T HA 0.303 4.630 4.350 -0.038 0.000 0.283 2 T C -0.356 174.295 174.700 -0.083 0.000 0.992 2 T CA -0.645 61.435 62.100 -0.032 0.000 0.954 2 T CB 1.037 69.890 68.868 -0.025 0.000 0.934 2 T HN 0.530 nan 8.240 nan 0.000 0.440 3 E N 2.742 122.900 120.200 -0.069 0.000 2.328 3 E HA 0.205 4.532 4.350 -0.038 0.000 0.265 3 E C -0.262 176.139 176.600 -0.332 0.000 1.057 3 E CA 0.159 56.436 56.400 -0.206 0.000 0.916 3 E CB 0.489 30.154 29.700 -0.059 0.000 0.993 3 E HN 0.479 nan 8.360 nan 0.000 0.446 4 T N 3.630 117.837 114.554 -0.578 0.000 2.841 4 T HA 0.515 4.842 4.350 -0.038 0.000 0.283 4 T C -0.594 173.575 174.700 -0.885 0.000 1.000 4 T CA -0.606 61.165 62.100 -0.549 0.000 0.977 4 T CB 0.543 69.213 68.868 -0.330 0.000 0.979 4 T HN 0.187 nan 8.240 nan 0.000 0.446 5 F N 0.861 120.363 119.950 -0.746 0.000 2.561 5 F HA 0.716 5.205 4.527 -0.064 0.000 0.321 5 F C 0.429 175.775 175.800 -0.756 0.000 1.065 5 F CA -1.350 56.168 58.000 -0.803 0.000 0.934 5 F CB 1.449 39.745 39.000 -1.174 0.000 1.215 5 F HN 0.645 nan 8.300 nan 0.000 0.471 6 A N 2.043 124.738 122.820 -0.208 0.000 2.331 6 A HA 0.627 4.924 4.320 -0.038 0.000 0.283 6 A C -0.836 176.807 177.584 0.098 0.000 1.142 6 A CA -0.395 51.602 52.037 -0.066 0.000 0.812 6 A CB -0.001 19.002 19.000 0.006 0.000 1.074 6 A HN 0.563 nan 8.150 nan 0.000 0.497 7 F N 0.914 121.020 119.950 0.260 0.000 2.496 7 F HA 0.127 4.621 4.527 -0.056 0.000 0.344 7 F C 1.495 177.401 175.800 0.177 0.000 1.155 7 F CA 0.773 58.970 58.000 0.329 0.000 1.302 7 F CB 0.612 39.759 39.000 0.244 0.000 1.159 7 F HN 0.608 nan 8.300 nan 0.000 0.595 8 Q N 1.049 121.073 119.800 0.374 0.000 2.474 8 Q HA 0.148 4.465 4.340 -0.038 0.000 0.256 8 Q C 1.222 177.308 176.000 0.142 0.000 1.048 8 Q CA 0.136 56.061 55.803 0.202 0.000 0.922 8 Q CB 0.651 29.484 28.738 0.159 0.000 1.288 8 Q HN 0.871 nan 8.270 nan 0.000 0.484 9 A N 2.439 125.311 122.820 0.085 0.000 1.884 9 A HA -0.295 4.002 4.320 -0.038 0.000 0.219 9 A C 1.873 179.462 177.584 0.008 0.000 1.197 9 A CA 2.186 54.250 52.037 0.045 0.000 0.637 9 A CB -0.667 18.351 19.000 0.029 0.000 0.827 9 A HN 0.930 nan 8.150 nan 0.000 0.450 10 E N 0.531 120.729 120.200 -0.003 0.000 2.110 10 E HA -0.177 4.150 4.350 -0.038 0.000 0.193 10 E C 1.947 178.487 176.600 -0.100 0.000 0.988 10 E CA 1.662 58.037 56.400 -0.043 0.000 0.804 10 E CB -0.741 28.943 29.700 -0.026 0.000 0.745 10 E HN 0.687 nan 8.360 nan 0.000 0.458 11 I N 1.843 122.349 120.570 -0.106 0.000 2.233 11 I HA -0.209 3.938 4.170 -0.038 0.000 0.243 11 I C 2.759 178.674 176.117 -0.337 0.000 1.093 11 I CA 1.159 62.292 61.300 -0.278 0.000 1.380 11 I CB -0.603 37.272 38.000 -0.210 0.000 1.067 11 I HN 0.104 nan 8.210 nan 0.000 0.413 12 N N 1.221 119.829 118.700 -0.153 0.000 2.061 12 N HA -0.255 4.462 4.740 -0.038 0.000 0.193 12 N C 1.909 177.337 175.510 -0.136 0.000 1.030 12 N CA 1.899 54.887 53.050 -0.102 0.000 0.856 12 N CB -0.054 38.469 38.487 0.061 0.000 1.023 12 N HN 0.459 nan 8.380 nan 0.000 0.424 13 Q N -0.276 119.455 119.800 -0.114 0.000 2.119 13 Q HA -0.077 4.240 4.340 -0.038 0.000 0.201 13 Q C 2.041 177.947 176.000 -0.157 0.000 0.972 13 Q CA 0.834 56.569 55.803 -0.114 0.000 0.847 13 Q CB -0.061 28.623 28.738 -0.091 0.000 0.903 13 Q HN 0.259 nan 8.270 nan 0.000 0.433 14 L N 0.127 121.229 121.223 -0.201 0.000 2.056 14 L HA -0.129 4.188 4.340 -0.038 0.000 0.207 14 L C 1.949 178.684 176.870 -0.224 0.000 1.078 14 L CA 1.742 56.452 54.840 -0.217 0.000 0.749 14 L CB -0.226 41.700 42.059 -0.221 0.000 0.901 14 L HN 0.238 nan 8.230 nan 0.000 0.433 15 M N -1.730 117.685 119.600 -0.308 0.000 2.175 15 M HA -0.168 4.290 4.480 -0.038 0.000 0.264 15 M C 2.456 178.636 176.300 -0.200 0.000 1.063 15 M CA 1.615 56.735 55.300 -0.301 0.000 1.119 15 M CB -0.459 31.851 32.600 -0.483 0.000 1.377 15 M HN 0.321 nan 8.290 nan 0.000 0.415 16 S N 0.659 116.259 115.700 -0.167 0.000 2.382 16 S HA -0.116 4.331 4.470 -0.038 0.000 0.228 16 S C 1.744 176.289 174.600 -0.092 0.000 1.027 16 S CA 1.177 59.312 58.200 -0.108 0.000 0.991 16 S CB -0.076 63.071 63.200 -0.089 0.000 0.823 16 S HN 0.243 nan 8.310 nan 0.000 0.469 17 L N 1.268 122.422 121.223 -0.114 0.000 2.027 17 L HA 0.098 4.415 4.340 -0.038 0.000 0.206 17 L C 2.145 178.958 176.870 -0.095 0.000 1.074 17 L CA 1.495 56.266 54.840 -0.116 0.000 0.745 17 L CB -0.637 41.321 42.059 -0.169 0.000 0.898 17 L HN 0.359 nan 8.230 nan 0.000 0.433 18 I N -0.225 120.294 120.570 -0.085 0.000 2.179 18 I HA -0.217 3.930 4.170 -0.038 0.000 0.242 18 I C 1.159 177.273 176.117 -0.004 0.000 1.088 18 I CA 0.511 61.788 61.300 -0.039 0.000 1.357 18 I CB -0.319 37.691 38.000 0.018 0.000 1.051 18 I HN 0.155 nan 8.210 nan 0.000 0.409 19 I N 0.085 120.654 120.570 -0.002 0.000 2.813 19 I HA 0.013 4.160 4.170 -0.038 0.000 0.287 19 I C 0.149 176.284 176.117 0.030 0.000 1.196 19 I CA -0.216 61.102 61.300 0.030 0.000 1.421 19 I CB -0.171 37.838 38.000 0.015 0.000 1.365 19 I HN 0.367 nan 8.210 nan 0.000 0.591 20 N N 1.699 120.430 118.700 0.052 0.000 2.714 20 N HA -0.177 4.540 4.740 -0.038 0.000 0.252 20 N C -0.963 174.587 175.510 0.066 0.000 1.014 20 N CA 1.028 54.113 53.050 0.059 0.000 0.735 20 N CB -1.224 37.291 38.487 0.047 0.000 0.924 20 N HN 0.845 nan 8.380 nan 0.000 0.540 21 T N 0.351 114.949 114.554 0.074 0.000 2.861 21 T HA 0.382 4.709 4.350 -0.038 0.000 0.287 21 T C -0.361 174.424 174.700 0.141 0.000 1.003 21 T CA -0.687 61.469 62.100 0.094 0.000 0.977 21 T CB 1.162 70.055 68.868 0.042 0.000 0.996 21 T HN 0.245 nan 8.240 nan 0.000 0.448 22 F N 3.855 123.856 119.950 0.084 0.000 2.518 22 F HA 0.509 5.013 4.527 -0.038 0.000 0.359 22 F C -0.863 175.058 175.800 0.201 0.000 1.118 22 F CA -0.381 57.686 58.000 0.113 0.000 1.287 22 F CB 0.230 39.277 39.000 0.079 0.000 1.132 22 F HN 0.559 nan 8.300 nan 0.000 0.587 23 Y N 4.193 123.789 120.300 -1.172 0.000 2.482 23 Y HA 0.254 4.781 4.550 -0.038 0.000 0.334 23 Y C 0.434 175.757 175.900 -0.963 0.000 1.091 23 Y CA -0.761 56.785 58.100 -0.924 0.000 1.027 23 Y CB 1.631 39.890 38.460 -0.334 0.000 1.306 23 Y HN 0.614 nan 8.280 nan 0.000 0.446 24 S N 1.928 116.920 115.700 -1.180 0.000 2.489 24 S HA 0.036 4.483 4.470 -0.038 0.000 0.228 24 S C 0.396 174.683 174.600 -0.521 0.000 0.995 24 S CA 1.033 58.862 58.200 -0.618 0.000 0.934 24 S CB -0.118 62.921 63.200 -0.268 0.000 0.771 24 S HN 0.549 nan 8.310 nan 0.000 0.522 25 N N 0.870 119.039 118.700 -0.884 0.000 2.679 25 N HA 0.354 5.071 4.740 -0.038 0.000 0.302 25 N C 0.260 175.757 175.510 -0.023 0.000 1.941 25 N CA -0.271 52.565 53.050 -0.357 0.000 0.875 25 N CB 0.431 38.740 38.487 -0.296 0.000 1.278 25 N HN 0.257 nan 8.380 nan 0.000 0.490 26 K N -0.080 120.372 120.400 0.088 0.000 2.362 26 K HA -0.120 4.177 4.320 -0.038 0.000 0.200 26 K C 1.332 178.080 176.600 0.247 0.000 1.046 26 K CA 0.831 57.259 56.287 0.235 0.000 0.952 26 K CB 0.281 32.897 32.500 0.193 0.000 0.753 26 K HN 0.555 nan 8.250 nan 0.000 0.466 27 E N 1.667 122.001 120.200 0.224 0.000 2.267 27 E HA -0.215 4.112 4.350 -0.038 0.000 0.197 27 E C 1.803 178.331 176.600 -0.121 0.000 0.998 27 E CA 1.207 57.688 56.400 0.136 0.000 0.830 27 E CB -0.764 29.088 29.700 0.253 0.000 0.751 27 E HN 0.488 nan 8.360 nan 0.000 0.491 28 I N 0.057 120.583 120.570 -0.073 0.000 2.657 28 I HA -0.175 3.972 4.170 -0.038 0.000 0.261 28 I C 2.358 178.349 176.117 -0.209 0.000 1.212 28 I CA 0.982 62.162 61.300 -0.201 0.000 1.453 28 I CB -0.929 37.002 38.000 -0.115 0.000 1.092 28 I HN 0.156 nan 8.210 nan 0.000 0.452 29 F N 0.757 120.611 119.950 -0.160 0.000 2.161 29 F HA -0.166 4.341 4.527 -0.033 0.000 0.300 29 F C 1.945 177.642 175.800 -0.173 0.000 1.089 29 F CA 1.380 59.269 58.000 -0.185 0.000 1.282 29 F CB -1.134 37.719 39.000 -0.245 0.000 1.010 29 F HN 0.161 nan 8.300 nan 0.000 0.485 30 L N 1.986 122.371 121.223 -1.397 0.000 1.994 30 L HA -0.123 4.194 4.340 -0.038 0.000 0.208 30 L C 2.891 179.524 176.870 -0.395 0.000 1.071 30 L CA 2.339 56.617 54.840 -0.938 0.000 0.745 30 L CB -0.934 40.572 42.059 -0.922 0.000 0.892 30 L HN 0.359 nan 8.230 nan 0.000 0.431 31 R N -1.241 119.074 120.500 -0.308 0.000 2.120 31 R HA -0.107 4.210 4.340 -0.038 0.000 0.234 31 R C 1.782 178.005 176.300 -0.127 0.000 1.123 31 R CA 1.313 57.316 56.100 -0.161 0.000 0.975 31 R CB -0.820 29.407 30.300 -0.121 0.000 0.866 31 R HN 0.293 nan 8.270 nan 0.000 0.446 32 E N 1.441 121.556 120.200 -0.141 0.000 2.077 32 E HA -0.099 4.229 4.350 -0.038 0.000 0.193 32 E C 2.166 178.731 176.600 -0.059 0.000 0.989 32 E CA 1.143 57.492 56.400 -0.085 0.000 0.800 32 E CB -0.204 29.454 29.700 -0.069 0.000 0.746 32 E HN 0.432 nan 8.360 nan 0.000 0.452 33 L N 0.283 121.465 121.223 -0.068 0.000 2.109 33 L HA -0.071 4.246 4.340 -0.038 0.000 0.207 33 L C 2.543 179.389 176.870 -0.039 0.000 1.086 33 L CA 0.685 55.508 54.840 -0.029 0.000 0.760 33 L CB -0.362 41.693 42.059 -0.007 0.000 0.910 33 L HN 0.070 nan 8.230 nan 0.000 0.437 34 I N -0.758 119.775 120.570 -0.061 0.000 2.252 34 I HA -0.289 3.858 4.170 -0.038 0.000 0.245 34 I C 2.861 178.963 176.117 -0.026 0.000 1.102 34 I CA 1.326 62.600 61.300 -0.044 0.000 1.385 34 I CB -0.254 37.718 38.000 -0.047 0.000 1.064 34 I HN 0.221 nan 8.210 nan 0.000 0.414 35 S N 1.134 116.818 115.700 -0.027 0.000 2.368 35 S HA -0.190 4.257 4.470 -0.038 0.000 0.225 35 S C 1.885 176.473 174.600 -0.020 0.000 1.030 35 S CA 1.761 59.954 58.200 -0.012 0.000 0.999 35 S CB -0.286 62.901 63.200 -0.020 0.000 0.844 35 S HN 0.388 nan 8.310 nan 0.000 0.459 36 N N 1.403 120.085 118.700 -0.031 0.000 2.084 36 N HA -0.012 4.705 4.740 -0.038 0.000 0.190 36 N C 1.998 177.473 175.510 -0.058 0.000 1.030 36 N CA 1.565 54.590 53.050 -0.041 0.000 0.849 36 N CB -0.967 37.499 38.487 -0.035 0.000 1.012 36 N HN 0.353 nan 8.380 nan 0.000 0.423 37 S N -0.030 115.632 115.700 -0.063 0.000 2.370 37 S HA -0.131 4.316 4.470 -0.038 0.000 0.226 37 S C 2.088 176.600 174.600 -0.147 0.000 1.033 37 S CA 1.235 59.376 58.200 -0.098 0.000 1.011 37 S CB -0.424 62.724 63.200 -0.086 0.000 0.852 37 S HN 0.413 nan 8.310 nan 0.000 0.457 38 S N 1.210 116.859 115.700 -0.085 0.000 2.368 38 S HA -0.166 4.281 4.470 -0.038 0.000 0.225 38 S C 1.486 176.084 174.600 -0.003 0.000 1.030 38 S CA 1.505 59.688 58.200 -0.028 0.000 0.999 38 S CB -0.539 62.741 63.200 0.134 0.000 0.844 38 S HN 0.403 nan 8.310 nan 0.000 0.459 39 D N 1.359 121.753 120.400 -0.011 0.000 2.117 39 D HA 0.010 4.627 4.640 -0.038 0.000 0.197 39 D C 2.220 178.499 176.300 -0.036 0.000 0.987 39 D CA 1.336 55.329 54.000 -0.011 0.000 0.829 39 D CB -0.684 40.100 40.800 -0.026 0.000 0.961 39 D HN 0.490 nan 8.370 nan 0.000 0.460 40 A N 0.172 122.949 122.820 -0.073 0.000 1.933 40 A HA -0.173 4.124 4.320 -0.038 0.000 0.218 40 A C 2.508 180.037 177.584 -0.091 0.000 1.175 40 A CA 1.204 53.193 52.037 -0.079 0.000 0.628 40 A CB -0.885 18.058 19.000 -0.095 0.000 0.814 40 A HN 0.342 nan 8.150 nan 0.000 0.444 41 C N -0.497 118.696 119.300 -0.177 0.000 2.446 41 C HA -0.073 4.365 4.460 -0.038 0.000 0.277 41 C C 2.375 177.344 174.990 -0.034 0.000 1.275 41 C CA 1.026 59.892 59.018 -0.254 0.000 1.727 41 C CB -1.098 26.149 27.740 -0.821 0.000 2.010 41 C HN 0.602 nan 8.230 nan 0.000 0.486 42 D N 0.600 121.038 120.400 0.063 0.000 2.117 42 D HA -0.143 4.474 4.640 -0.038 0.000 0.197 42 D C 2.149 178.517 176.300 0.112 0.000 0.987 42 D CA 1.145 55.233 54.000 0.147 0.000 0.829 42 D CB -0.442 40.431 40.800 0.123 0.000 0.961 42 D HN 0.509 nan 8.370 nan 0.000 0.460 43 K N 0.018 120.456 120.400 0.062 0.000 2.057 43 K HA -0.127 4.170 4.320 -0.038 0.000 0.207 43 K C 2.108 178.776 176.600 0.114 0.000 1.049 43 K CA 0.653 56.992 56.287 0.086 0.000 0.931 43 K CB -0.142 32.378 32.500 0.033 0.000 0.714 43 K HN 0.006 nan 8.250 nan 0.000 0.440 44 I N 0.958 121.562 120.570 0.057 0.000 2.439 44 I HA -0.158 3.989 4.170 -0.038 0.000 0.251 44 I C 2.261 178.408 176.117 0.050 0.000 1.139 44 I CA 0.975 62.299 61.300 0.040 0.000 1.438 44 I CB -0.119 37.884 38.000 0.006 0.000 1.085 44 I HN 0.070 nan 8.210 nan 0.000 0.427 45 R N -0.441 120.107 120.500 0.080 0.000 2.081 45 R HA -0.269 4.048 4.340 -0.038 0.000 0.235 45 R C 2.378 178.732 176.300 0.091 0.000 1.131 45 R CA 2.046 58.198 56.100 0.086 0.000 0.960 45 R CB -0.976 29.404 30.300 0.133 0.000 0.856 45 R HN 0.460 nan 8.270 nan 0.000 0.436 46 Y N 1.135 121.445 120.300 0.017 0.000 2.145 46 Y HA -0.197 4.330 4.550 -0.039 0.000 0.286 46 Y C 2.004 177.906 175.900 0.003 0.000 1.145 46 Y CA 2.096 60.202 58.100 0.008 0.000 1.148 46 Y CB -0.235 38.229 38.460 0.006 0.000 0.981 46 Y HN 0.219 nan 8.280 nan 0.000 0.507 47 Q N -0.416 119.332 119.800 -0.087 0.000 2.124 47 Q HA -0.186 4.132 4.340 -0.038 0.000 0.202 47 Q C 2.476 178.388 176.000 -0.146 0.000 0.977 47 Q CA 1.902 57.615 55.803 -0.150 0.000 0.850 47 Q CB -0.322 28.406 28.738 -0.016 0.000 0.901 47 Q HN 0.629 nan 8.270 nan 0.000 0.429 48 S N 0.325 115.973 115.700 -0.086 0.000 2.447 48 S HA -0.063 4.385 4.470 -0.038 0.000 0.233 48 S C 1.858 176.406 174.600 -0.086 0.000 1.006 48 S CA 0.534 58.696 58.200 -0.063 0.000 0.957 48 S CB -0.289 62.895 63.200 -0.026 0.000 0.773 48 S HN 0.309 nan 8.310 nan 0.000 0.507 49 L N 0.729 121.870 121.223 -0.137 0.000 2.217 49 L HA -0.014 4.303 4.340 -0.038 0.000 0.211 49 L C 2.628 179.416 176.870 -0.137 0.000 1.107 49 L CA 1.344 56.106 54.840 -0.129 0.000 0.783 49 L CB -0.849 41.123 42.059 -0.145 0.000 0.919 49 L HN 0.397 nan 8.230 nan 0.000 0.442 50 T N -1.300 113.147 114.554 -0.179 0.000 3.004 50 T HA 0.056 4.383 4.350 -0.038 0.000 0.243 50 T C 0.962 175.609 174.700 -0.089 0.000 1.020 50 T CA 1.019 63.037 62.100 -0.137 0.000 1.145 50 T CB -0.208 68.556 68.868 -0.173 0.000 0.876 50 T HN 0.415 nan 8.240 nan 0.000 0.449 51 N N 0.904 119.552 118.700 -0.087 0.000 2.623 51 N HA 0.547 5.264 4.740 -0.038 0.000 0.256 51 N C 0.853 176.336 175.510 -0.046 0.000 1.045 51 N CA 0.152 53.169 53.050 -0.055 0.000 0.863 51 N CB 0.029 38.489 38.487 -0.046 0.000 1.182 51 N HN 0.362 nan 8.380 nan 0.000 0.523 52 Q N -0.038 119.741 119.800 -0.036 0.000 2.226 52 Q HA -0.124 4.193 4.340 -0.038 0.000 0.204 52 Q C 2.416 178.406 176.000 -0.016 0.000 0.975 52 Q CA 2.111 57.898 55.803 -0.025 0.000 0.866 52 Q CB -0.932 27.794 28.738 -0.019 0.000 0.915 52 Q HN 1.452 nan 8.270 nan 0.000 0.440 53 S N -0.720 114.970 115.700 -0.015 0.000 2.493 53 S HA -0.077 4.370 4.470 -0.038 0.000 0.243 53 S C 1.938 176.533 174.600 -0.007 0.000 0.991 53 S CA 1.056 59.250 58.200 -0.009 0.000 0.957 53 S CB -0.408 62.787 63.200 -0.009 0.000 0.756 53 S HN 0.534 nan 8.310 nan 0.000 0.521 54 V N 1.284 121.191 119.914 -0.012 0.000 2.626 54 V HA 0.024 4.121 4.120 -0.038 0.000 0.252 54 V C 2.146 178.239 176.094 -0.003 0.000 1.067 54 V CA 1.410 63.705 62.300 -0.008 0.000 1.081 54 V CB -0.505 31.310 31.823 -0.015 0.000 0.686 54 V HN 0.612 nan 8.190 nan 0.000 0.468 55 L N -0.437 120.785 121.223 -0.002 0.000 2.217 55 L HA 0.175 4.492 4.340 -0.038 0.000 0.211 55 L C 1.982 178.857 176.870 0.008 0.000 1.107 55 L CA 0.850 55.693 54.840 0.004 0.000 0.783 55 L CB -1.189 40.874 42.059 0.006 0.000 0.919 55 L HN 0.519 nan 8.230 nan 0.000 0.442 56 G N 1.018 109.822 108.800 0.005 0.000 2.685 56 G HA2 -0.396 3.541 3.960 -0.038 0.000 0.329 56 G HA3 -0.396 3.541 3.960 -0.038 0.000 0.329 56 G C 0.472 175.378 174.900 0.010 0.000 1.271 56 G CA 0.721 45.825 45.100 0.007 0.000 1.003 56 G HN 0.383 nan 8.290 nan 0.000 0.549 57 D N 1.494 121.900 120.400 0.011 0.000 2.349 57 D HA 0.230 4.847 4.640 -0.038 0.000 0.214 57 D C 0.851 177.162 176.300 0.019 0.000 1.063 57 D CA 0.768 54.776 54.000 0.013 0.000 0.847 57 D CB 0.763 41.569 40.800 0.009 0.000 0.933 57 D HN 0.382 nan 8.370 nan 0.000 0.513 58 E N 1.532 121.746 120.200 0.023 0.000 2.683 58 E HA 0.163 4.490 4.350 -0.038 0.000 0.224 58 E C -2.062 174.566 176.600 0.045 0.000 1.046 58 E CA -1.858 54.563 56.400 0.036 0.000 0.811 58 E CB 1.301 31.018 29.700 0.029 0.000 1.296 58 E HN -0.116 nan 8.360 nan 0.000 0.421 59 P HA 0.022 nan 4.420 nan 0.000 0.245 59 P C -0.177 177.167 177.300 0.073 0.000 1.206 59 P CA 0.129 63.261 63.100 0.053 0.000 0.781 59 P CB 0.165 31.894 31.700 0.049 0.000 0.994 60 H N 0.440 119.520 119.070 0.017 0.000 2.487 60 H HA 0.445 4.977 4.556 -0.039 0.000 0.333 60 H C -0.330 175.011 175.328 0.021 0.000 1.114 60 H CA -0.250 55.814 56.048 0.027 0.000 1.310 60 H CB 0.445 30.220 29.762 0.022 0.000 1.462 60 H HN -0.164 nan 8.280 nan 0.000 0.516 61 L N 6.046 127.097 121.223 -0.286 0.000 2.316 61 L HA 0.521 4.838 4.340 -0.038 0.000 0.280 61 L C -0.536 176.292 176.870 -0.071 0.000 1.006 61 L CA -0.713 54.047 54.840 -0.133 0.000 0.836 61 L CB 1.143 43.157 42.059 -0.075 0.000 1.221 61 L HN 0.721 nan 8.230 nan 0.000 0.418 62 R N 3.112 123.631 120.500 0.032 0.000 2.799 62 R HA 0.862 5.179 4.340 -0.038 0.000 0.270 62 R C -1.354 174.925 176.300 -0.036 0.000 1.010 62 R CA -0.827 55.327 56.100 0.090 0.000 0.916 62 R CB 1.738 32.184 30.300 0.243 0.000 1.228 62 R HN 0.380 nan 8.270 nan 0.000 0.469 63 I N 0.520 121.089 120.570 -0.003 0.000 2.447 63 I HA 0.512 4.659 4.170 -0.038 0.000 0.287 63 I C -0.590 175.534 176.117 0.011 0.000 1.023 63 I CA -0.717 60.569 61.300 -0.023 0.000 1.083 63 I CB 2.080 40.064 38.000 -0.027 0.000 1.245 63 I HN 0.511 nan 8.210 nan 0.000 0.434 64 R N 5.119 125.621 120.500 0.002 0.000 2.621 64 R HA 0.765 5.082 4.340 -0.038 0.000 0.292 64 R C -1.769 174.534 176.300 0.005 0.000 0.969 64 R CA -0.587 55.518 56.100 0.008 0.000 0.887 64 R CB 2.270 32.575 30.300 0.007 0.000 1.180 64 R HN 0.427 nan 8.270 nan 0.000 0.450 65 V N 6.390 126.309 119.914 0.009 0.000 2.357 65 V HA 0.426 4.524 4.120 -0.038 0.000 0.284 65 V C -0.509 175.595 176.094 0.018 0.000 1.018 65 V CA -0.632 61.676 62.300 0.014 0.000 0.841 65 V CB 1.406 33.236 31.823 0.012 0.000 0.991 65 V HN 0.611 nan 8.190 nan 0.000 0.437 66 I N 7.703 128.284 120.570 0.019 0.000 2.437 66 I HA 0.411 4.559 4.170 -0.038 0.000 0.279 66 I C -2.456 173.674 176.117 0.021 0.000 1.028 66 I CA -1.859 59.450 61.300 0.016 0.000 1.142 66 I CB 1.876 39.881 38.000 0.008 0.000 1.266 66 I HN 0.408 nan 8.210 nan 0.000 0.461 67 P HA 0.156 nan 4.420 nan 0.000 0.285 67 P C -0.940 176.371 177.300 0.018 0.000 1.259 67 P CA -0.185 62.935 63.100 0.032 0.000 0.794 67 P CB 1.286 33.013 31.700 0.045 0.000 0.940 68 D N 2.976 123.382 120.400 0.010 0.000 2.472 68 D HA 0.155 4.772 4.640 -0.038 0.000 0.234 68 D C 0.898 177.205 176.300 0.012 0.000 1.088 68 D CA -0.493 53.511 54.000 0.006 0.000 0.882 68 D CB 0.580 41.378 40.800 -0.004 0.000 1.037 68 D HN 0.136 nan 8.370 nan 0.000 0.520 69 R N 1.859 122.368 120.500 0.015 0.000 2.237 69 R HA -0.014 4.303 4.340 -0.038 0.000 0.219 69 R C 1.645 177.955 176.300 0.016 0.000 1.080 69 R CA 0.580 56.689 56.100 0.016 0.000 0.995 69 R CB 0.450 30.758 30.300 0.014 0.000 0.875 69 R HN 0.282 nan 8.270 nan 0.000 0.462 70 V N 0.689 120.613 119.914 0.016 0.000 2.436 70 V HA -0.092 4.005 4.120 -0.038 0.000 0.240 70 V C 1.310 177.419 176.094 0.025 0.000 1.040 70 V CA 1.285 63.597 62.300 0.019 0.000 1.052 70 V CB -0.149 31.685 31.823 0.017 0.000 0.707 70 V HN 0.264 nan 8.190 nan 0.000 0.469 71 N N 0.287 119.002 118.700 0.025 0.000 2.515 71 N HA -0.037 4.680 4.740 -0.038 0.000 0.185 71 N C 0.289 175.824 175.510 0.040 0.000 1.109 71 N CA 0.262 53.334 53.050 0.037 0.000 0.903 71 N CB -0.080 38.426 38.487 0.032 0.000 0.969 71 N HN 0.283 nan 8.380 nan 0.000 0.450 72 K N 0.289 120.705 120.400 0.026 0.000 3.150 72 K HA -0.131 4.167 4.320 -0.038 0.000 0.267 72 K C -0.225 176.379 176.600 0.007 0.000 1.028 72 K CA 0.657 56.960 56.287 0.027 0.000 0.753 72 K CB -2.767 29.757 32.500 0.041 0.000 1.288 72 K HN 0.502 nan 8.250 nan 0.000 0.473 73 T N -2.473 112.064 114.554 -0.028 0.000 2.908 73 T HA 0.732 5.059 4.350 -0.038 0.000 0.290 73 T C -0.417 174.254 174.700 -0.049 0.000 1.034 73 T CA -1.169 60.873 62.100 -0.097 0.000 1.010 73 T CB 2.435 71.176 68.868 -0.212 0.000 1.068 73 T HN 0.153 nan 8.240 nan 0.000 0.481 74 L N 1.855 123.047 121.223 -0.051 0.000 2.349 74 L HA 0.680 4.997 4.340 -0.038 0.000 0.278 74 L C -0.510 176.354 176.870 -0.009 0.000 0.996 74 L CA -0.011 54.835 54.840 0.010 0.000 0.825 74 L CB 1.989 44.099 42.059 0.085 0.000 1.243 74 L HN 0.961 nan 8.230 nan 0.000 0.412 75 T N 4.182 118.738 114.554 0.004 0.000 2.823 75 T HA 0.619 4.946 4.350 -0.038 0.000 0.279 75 T C -0.823 173.889 174.700 0.019 0.000 0.998 75 T CA -0.382 61.719 62.100 0.001 0.000 0.994 75 T CB 1.616 70.480 68.868 -0.008 0.000 0.960 75 T HN 0.309 nan 8.240 nan 0.000 0.448 76 V N 4.488 124.415 119.914 0.021 0.000 2.326 76 V HA 0.405 4.502 4.120 -0.038 0.000 0.281 76 V C -0.070 176.028 176.094 0.006 0.000 1.015 76 V CA -0.782 61.527 62.300 0.015 0.000 0.823 76 V CB 0.941 32.775 31.823 0.018 0.000 1.009 76 V HN 0.957 nan 8.190 nan 0.000 0.436 77 E N 3.180 123.380 120.200 -0.001 0.000 2.256 77 E HA 0.787 5.114 4.350 -0.038 0.000 0.267 77 E C -1.436 175.152 176.600 -0.020 0.000 0.892 77 E CA -0.931 55.465 56.400 -0.007 0.000 0.775 77 E CB 2.657 32.357 29.700 0.001 0.000 1.207 77 E HN 0.709 nan 8.360 nan 0.000 0.420 78 D N 0.048 120.429 120.400 -0.032 0.000 2.552 78 D HA 0.284 4.901 4.640 -0.038 0.000 0.239 78 D C -0.647 175.626 176.300 -0.045 0.000 1.139 78 D CA -0.977 52.990 54.000 -0.055 0.000 0.914 78 D CB 1.686 42.427 40.800 -0.098 0.000 1.461 78 D HN 0.329 nan 8.370 nan 0.000 0.462 79 S N -0.703 114.967 115.700 -0.051 0.000 2.506 79 S HA 0.499 4.946 4.470 -0.038 0.000 0.245 79 S C 0.849 175.414 174.600 -0.059 0.000 1.088 79 S CA -0.593 57.589 58.200 -0.030 0.000 1.099 79 S CB -0.183 63.025 63.200 0.013 0.000 0.805 79 S HN 0.687 nan 8.310 nan 0.000 0.461 80 G N 1.349 110.097 108.800 -0.086 0.000 2.516 80 G HA2 0.427 4.364 3.960 -0.038 0.000 0.276 80 G HA3 0.427 4.364 3.960 -0.038 0.000 0.276 80 G C 0.770 175.638 174.900 -0.054 0.000 1.390 80 G CA -0.540 44.504 45.100 -0.093 0.000 1.050 80 G HN 0.350 nan 8.290 nan 0.000 0.519 81 I N 0.121 120.663 120.570 -0.046 0.000 2.248 81 I HA 0.087 4.235 4.170 -0.038 0.000 0.248 81 I C 1.552 177.651 176.117 -0.029 0.000 1.107 81 I CA 2.162 63.445 61.300 -0.028 0.000 1.373 81 I CB -0.529 37.459 38.000 -0.021 0.000 1.055 81 I HN 1.105 nan 8.210 nan 0.000 0.418 82 G N 0.025 108.799 108.800 -0.045 0.000 2.829 82 G HA2 -0.249 3.688 3.960 -0.038 0.000 0.628 82 G HA3 -0.249 3.688 3.960 -0.038 0.000 0.628 82 G C -0.442 174.427 174.900 -0.051 0.000 1.412 82 G CA -0.117 44.958 45.100 -0.043 0.000 0.864 82 G HN 0.272 nan 8.290 nan 0.000 0.544 83 M N 0.997 120.566 119.600 -0.052 0.000 2.465 83 M HA 0.527 4.984 4.480 -0.038 0.000 0.316 83 M C 0.857 177.143 176.300 -0.024 0.000 1.121 83 M CA -0.370 54.889 55.300 -0.069 0.000 0.934 83 M CB 2.466 34.983 32.600 -0.137 0.000 1.692 83 M HN 1.062 nan 8.290 nan 0.000 0.444 84 T N -1.822 112.710 114.554 -0.035 0.000 2.788 84 T HA 0.299 4.626 4.350 -0.038 0.000 0.280 84 T C 0.943 175.578 174.700 -0.108 0.000 0.984 84 T CA -0.631 61.457 62.100 -0.021 0.000 0.972 84 T CB 1.301 70.152 68.868 -0.029 0.000 1.039 84 T HN 0.815 nan 8.240 nan 0.000 0.530 85 K N 0.222 120.475 120.400 -0.245 0.000 2.026 85 K HA -0.095 4.202 4.320 -0.038 0.000 0.208 85 K C 2.471 178.903 176.600 -0.280 0.000 1.048 85 K CA 1.320 57.296 56.287 -0.518 0.000 0.929 85 K CB -0.916 31.017 32.500 -0.944 0.000 0.713 85 K HN 0.735 nan 8.250 nan 0.000 0.439 86 A N 1.501 124.211 122.820 -0.185 0.000 1.978 86 A HA -0.198 4.099 4.320 -0.038 0.000 0.220 86 A C 1.601 179.118 177.584 -0.112 0.000 1.170 86 A CA 2.017 53.980 52.037 -0.123 0.000 0.636 86 A CB -0.483 18.472 19.000 -0.076 0.000 0.810 86 A HN 0.399 nan 8.150 nan 0.000 0.448 87 D N 0.094 120.424 120.400 -0.116 0.000 2.097 87 D HA -0.101 4.516 4.640 -0.038 0.000 0.197 87 D C 1.989 178.193 176.300 -0.160 0.000 0.984 87 D CA 1.095 55.021 54.000 -0.123 0.000 0.826 87 D CB -0.372 40.353 40.800 -0.125 0.000 0.973 87 D HN 0.455 nan 8.370 nan 0.000 0.460 88 L N 0.254 121.374 121.223 -0.171 0.000 2.017 88 L HA -0.145 4.172 4.340 -0.038 0.000 0.208 88 L C 2.529 179.333 176.870 -0.110 0.000 1.073 88 L CA 0.732 55.471 54.840 -0.168 0.000 0.745 88 L CB -0.376 41.660 42.059 -0.038 0.000 0.894 88 L HN -0.044 nan 8.230 nan 0.000 0.432 89 V N -0.226 119.616 119.914 -0.121 0.000 2.302 89 V HA -0.189 3.908 4.120 -0.038 0.000 0.243 89 V C 1.480 177.551 176.094 -0.037 0.000 1.036 89 V CA 2.312 64.526 62.300 -0.143 0.000 1.020 89 V CB -0.417 31.155 31.823 -0.417 0.000 0.657 89 V HN 0.500 nan 8.190 nan 0.000 0.453 90 N N -1.557 117.110 118.700 -0.056 0.000 2.509 90 N HA 0.037 4.754 4.740 -0.038 0.000 0.254 90 N C 1.480 176.982 175.510 -0.013 0.000 1.064 90 N CA 0.261 53.307 53.050 -0.007 0.000 0.865 90 N CB 0.028 38.513 38.487 -0.003 0.000 1.659 90 N HN 0.197 nan 8.380 nan 0.000 0.495 91 N N 1.530 120.208 118.700 -0.038 0.000 2.149 91 N HA -0.073 4.644 4.740 -0.038 0.000 0.188 91 N C 1.591 177.079 175.510 -0.036 0.000 1.019 91 N CA 0.941 53.971 53.050 -0.034 0.000 0.857 91 N CB -0.275 38.186 38.487 -0.043 0.000 0.997 91 N HN 0.251 nan 8.380 nan 0.000 0.426 92 L N 0.133 121.318 121.223 -0.062 0.000 2.027 92 L HA -0.032 4.285 4.340 -0.038 0.000 0.206 92 L C 2.513 179.377 176.870 -0.010 0.000 1.074 92 L CA 1.360 56.162 54.840 -0.064 0.000 0.745 92 L CB -0.965 41.011 42.059 -0.137 0.000 0.898 92 L HN 0.199 nan 8.230 nan 0.000 0.433 93 G N -0.681 108.127 108.800 0.014 0.000 2.422 93 G HA2 -0.232 3.706 3.960 -0.038 0.000 0.218 93 G HA3 -0.232 3.706 3.960 -0.038 0.000 0.218 93 G C 1.577 176.504 174.900 0.046 0.000 1.146 93 G CA 1.314 46.450 45.100 0.059 0.000 0.769 93 G HN 0.291 nan 8.290 nan 0.000 0.547 94 T N 1.719 116.291 114.554 0.030 0.000 2.674 94 T HA -0.075 4.253 4.350 -0.038 0.000 0.265 94 T C 2.328 177.041 174.700 0.022 0.000 1.039 94 T CA 0.983 63.099 62.100 0.026 0.000 1.150 94 T CB -0.085 68.793 68.868 0.017 0.000 0.864 94 T HN 0.113 nan 8.240 nan 0.000 0.427 95 I N 1.512 122.090 120.570 0.013 0.000 2.394 95 I HA -0.007 4.140 4.170 -0.038 0.000 0.251 95 I C 2.720 178.852 176.117 0.024 0.000 1.136 95 I CA 0.862 62.169 61.300 0.011 0.000 1.425 95 I CB -1.468 36.530 38.000 -0.003 0.000 1.079 95 I HN 0.187 nan 8.210 nan 0.000 0.425 96 A N 0.473 123.313 122.820 0.034 0.000 2.169 96 A HA -0.090 4.207 4.320 -0.038 0.000 0.212 96 A C 2.429 180.047 177.584 0.057 0.000 1.153 96 A CA 0.302 52.371 52.037 0.055 0.000 0.756 96 A CB -0.506 18.541 19.000 0.079 0.000 0.813 96 A HN 0.271 nan 8.150 nan 0.000 0.471 97 R N 0.035 120.563 120.500 0.045 0.000 2.136 97 R HA -0.202 4.115 4.340 -0.038 0.000 0.242 97 R C 2.364 178.691 176.300 0.045 0.000 1.131 97 R CA 2.187 58.311 56.100 0.040 0.000 0.937 97 R CB -0.540 29.782 30.300 0.036 0.000 0.863 97 R HN 0.454 nan 8.270 nan 0.000 0.435 98 S N -0.975 114.756 115.700 0.051 0.000 2.370 98 S HA -0.098 4.349 4.470 -0.038 0.000 0.226 98 S C 1.878 176.536 174.600 0.097 0.000 1.033 98 S CA 1.510 59.746 58.200 0.061 0.000 1.011 98 S CB -0.463 62.769 63.200 0.054 0.000 0.852 98 S HN 0.670 nan 8.310 nan 0.000 0.457 99 G N 0.096 108.970 108.800 0.122 0.000 2.408 99 G HA2 -0.131 3.806 3.960 -0.038 0.000 0.217 99 G HA3 -0.131 3.806 3.960 -0.038 0.000 0.217 99 G C 1.478 176.491 174.900 0.188 0.000 1.150 99 G CA 1.413 46.643 45.100 0.216 0.000 0.776 99 G HN 0.555 nan 8.290 nan 0.000 0.542 100 T N 0.895 115.510 114.554 0.101 0.000 2.674 100 T HA -0.070 4.257 4.350 -0.038 0.000 0.265 100 T C 2.301 177.006 174.700 0.008 0.000 1.039 100 T CA 1.368 63.498 62.100 0.050 0.000 1.150 100 T CB -0.156 68.710 68.868 -0.003 0.000 0.864 100 T HN 0.260 nan 8.240 nan 0.000 0.427 101 K N 0.927 121.333 120.400 0.009 0.000 2.032 101 K HA -0.051 4.246 4.320 -0.038 0.000 0.209 101 K C 2.836 179.423 176.600 -0.022 0.000 1.048 101 K CA 1.406 57.684 56.287 -0.014 0.000 0.927 101 K CB -0.249 32.255 32.500 0.007 0.000 0.712 101 K HN 0.148 nan 8.250 nan 0.000 0.441 102 S N 0.649 116.372 115.700 0.039 0.000 2.368 102 S HA -0.140 4.307 4.470 -0.038 0.000 0.225 102 S C 1.587 176.090 174.600 -0.161 0.000 1.030 102 S CA 1.081 59.321 58.200 0.067 0.000 0.999 102 S CB -0.292 63.076 63.200 0.281 0.000 0.844 102 S HN 0.277 nan 8.310 nan 0.000 0.459 103 F N 2.124 121.690 119.950 -0.641 0.000 2.186 103 F HA 0.058 4.560 4.527 -0.041 0.000 0.299 103 F C 2.041 177.520 175.800 -0.536 0.000 1.090 103 F CA 1.057 58.377 58.000 -1.132 0.000 1.307 103 F CB -0.479 37.918 39.000 -1.005 0.000 1.019 103 F HN 0.123 nan 8.300 nan 0.000 0.489 104 M N -0.167 119.201 119.600 -0.386 0.000 2.117 104 M HA -0.234 4.224 4.480 -0.038 0.000 0.262 104 M C 2.099 178.222 176.300 -0.296 0.000 1.065 104 M CA 1.910 56.993 55.300 -0.361 0.000 1.114 104 M CB -0.730 31.746 32.600 -0.207 0.000 1.361 104 M HN 0.180 nan 8.290 nan 0.000 0.408 105 E N 0.212 120.289 120.200 -0.205 0.000 2.077 105 E HA -0.152 4.175 4.350 -0.038 0.000 0.193 105 E C 2.022 178.535 176.600 -0.144 0.000 0.989 105 E CA 1.308 57.629 56.400 -0.133 0.000 0.800 105 E CB -0.105 29.557 29.700 -0.062 0.000 0.746 105 E HN 0.496 nan 8.360 nan 0.000 0.452 106 A N 0.851 123.555 122.820 -0.192 0.000 1.898 106 A HA -0.141 4.156 4.320 -0.038 0.000 0.216 106 A C 2.146 179.605 177.584 -0.208 0.000 1.181 106 A CA 0.966 52.922 52.037 -0.134 0.000 0.620 106 A CB -0.532 18.426 19.000 -0.070 0.000 0.819 106 A HN 0.133 nan 8.150 nan 0.000 0.442 107 L N -0.591 120.387 121.223 -0.408 0.000 2.056 107 L HA -0.145 4.172 4.340 -0.038 0.000 0.207 107 L C 2.483 179.215 176.870 -0.229 0.000 1.078 107 L CA 1.127 55.728 54.840 -0.399 0.000 0.749 107 L CB -0.555 41.128 42.059 -0.627 0.000 0.901 107 L HN 0.329 nan 8.230 nan 0.000 0.433 108 E N 0.368 120.449 120.200 -0.199 0.000 2.265 108 E HA -0.158 4.170 4.350 -0.038 0.000 0.196 108 E C 1.858 178.409 176.600 -0.082 0.000 0.996 108 E CA 1.182 57.508 56.400 -0.124 0.000 0.832 108 E CB -0.035 29.600 29.700 -0.109 0.000 0.756 108 E HN 0.448 nan 8.360 nan 0.000 0.491 109 A N -0.266 122.508 122.820 -0.078 0.000 2.337 109 A HA 0.386 4.683 4.320 -0.038 0.000 0.227 109 A C 1.481 179.050 177.584 -0.025 0.000 1.259 109 A CA 0.750 52.763 52.037 -0.039 0.000 0.870 109 A CB -0.016 18.969 19.000 -0.025 0.000 0.927 109 A HN 0.218 nan 8.150 nan 0.000 0.497 110 G N -1.354 107.422 108.800 -0.040 0.000 2.141 110 G HA2 -0.037 3.900 3.960 -0.038 0.000 0.242 110 G HA3 -0.037 3.900 3.960 -0.038 0.000 0.242 110 G C 0.726 175.623 174.900 -0.004 0.000 0.982 110 G CA 0.153 45.244 45.100 -0.015 0.000 0.662 110 G HN 1.424 nan 8.290 nan 0.000 0.527 111 G N -0.211 108.570 108.800 -0.032 0.000 2.484 111 G HA2 0.396 4.333 3.960 -0.038 0.000 0.235 111 G HA3 0.396 4.333 3.960 -0.038 0.000 0.235 111 G C -0.081 174.831 174.900 0.019 0.000 1.282 111 G CA 0.589 45.693 45.100 0.007 0.000 0.857 111 G HN 0.468 nan 8.290 nan 0.000 0.571 112 D N 1.206 121.669 120.400 0.105 0.000 2.348 112 D HA 0.163 4.780 4.640 -0.038 0.000 0.253 112 D C 1.470 177.852 176.300 0.137 0.000 1.161 112 D CA -0.517 53.567 54.000 0.139 0.000 0.876 112 D CB 0.979 41.891 40.800 0.186 0.000 1.160 112 D HN 0.206 nan 8.370 nan 0.000 0.459 113 M N 3.108 122.663 119.600 -0.075 0.000 2.279 113 M HA -0.100 4.357 4.480 -0.038 0.000 0.264 113 M C 1.727 178.050 176.300 0.038 0.000 1.062 113 M CA 1.341 56.556 55.300 -0.143 0.000 1.099 113 M CB -0.616 31.451 32.600 -0.888 0.000 1.394 113 M HN 0.357 nan 8.290 nan 0.000 0.426 114 S N 0.228 116.009 115.700 0.134 0.000 2.442 114 S HA -0.087 4.360 4.470 -0.038 0.000 0.236 114 S C 1.732 176.377 174.600 0.074 0.000 1.007 114 S CA 1.397 59.681 58.200 0.139 0.000 0.965 114 S CB -0.530 62.779 63.200 0.183 0.000 0.773 114 S HN 0.755 nan 8.310 nan 0.000 0.504 115 M N -0.301 119.375 119.600 0.127 0.000 2.563 115 M HA 0.271 4.728 4.480 -0.038 0.000 0.231 115 M C 1.605 177.897 176.300 -0.013 0.000 1.136 115 M CA 0.368 55.729 55.300 0.103 0.000 1.026 115 M CB -0.541 32.183 32.600 0.206 0.000 1.597 115 M HN 0.244 nan 8.290 nan 0.000 0.495 116 I N 1.803 122.206 120.570 -0.278 0.000 2.185 116 I HA -0.249 3.898 4.170 -0.038 0.000 0.246 116 I C 2.231 178.146 176.117 -0.337 0.000 1.088 116 I CA 2.210 63.044 61.300 -0.777 0.000 1.347 116 I CB -0.266 37.463 38.000 -0.452 0.000 1.041 116 I HN 0.508 nan 8.210 nan 0.000 0.415 117 G N -0.637 108.065 108.800 -0.164 0.000 2.432 117 G HA2 -0.255 3.683 3.960 -0.038 0.000 0.219 117 G HA3 -0.255 3.683 3.960 -0.038 0.000 0.219 117 G C 1.481 176.319 174.900 -0.104 0.000 1.135 117 G CA 0.576 45.616 45.100 -0.101 0.000 0.767 117 G HN 0.534 nan 8.290 nan 0.000 0.550 118 Q N -0.851 118.864 119.800 -0.141 0.000 2.364 118 Q HA 0.027 4.345 4.340 -0.038 0.000 0.207 118 Q C 1.521 177.308 176.000 -0.355 0.000 0.970 118 Q CA 0.624 56.279 55.803 -0.246 0.000 0.888 118 Q CB -0.099 28.452 28.738 -0.312 0.000 0.951 118 Q HN 0.606 nan 8.270 nan 0.000 0.469 119 F N -0.889 118.947 119.950 -0.191 0.000 2.765 119 F HA 0.236 4.740 4.527 -0.038 0.000 0.302 119 F C 1.414 177.152 175.800 -0.103 0.000 1.111 119 F CA 0.455 58.366 58.000 -0.149 0.000 1.359 119 F CB 0.667 39.532 39.000 -0.225 0.000 1.097 119 F HN 0.071 nan 8.300 nan 0.000 0.577 120 G N 0.857 109.670 108.800 0.022 0.000 2.176 120 G HA2 -0.256 3.682 3.960 -0.038 0.000 0.252 120 G HA3 -0.256 3.682 3.960 -0.038 0.000 0.252 120 G C 0.453 175.388 174.900 0.059 0.000 1.024 120 G CA 0.511 45.622 45.100 0.019 0.000 0.755 120 G HN 0.628 nan 8.290 nan 0.000 0.507 121 V N -3.115 116.837 119.914 0.064 0.000 2.991 121 V HA 0.688 4.785 4.120 -0.038 0.000 0.355 121 V C 1.873 178.069 176.094 0.170 0.000 1.384 121 V CA 0.863 63.275 62.300 0.187 0.000 1.171 121 V CB 0.029 31.987 31.823 0.224 0.000 1.190 121 V HN 0.825 nan 8.190 nan 0.000 0.540 122 G N 1.039 109.867 108.800 0.048 0.000 2.475 122 G HA2 -0.329 3.608 3.960 -0.038 0.000 0.220 122 G HA3 -0.329 3.608 3.960 -0.038 0.000 0.220 122 G C 1.143 176.049 174.900 0.010 0.000 1.125 122 G CA 1.437 46.540 45.100 0.004 0.000 0.755 122 G HN 0.669 nan 8.290 nan 0.000 0.565 123 F N 0.793 120.659 119.950 -0.139 0.000 2.154 123 F HA -0.150 4.340 4.527 -0.061 0.000 0.301 123 F C 2.213 177.840 175.800 -0.288 0.000 1.087 123 F CA 1.168 58.999 58.000 -0.281 0.000 1.274 123 F CB -0.221 38.489 39.000 -0.484 0.000 1.009 123 F HN 0.212 nan 8.300 nan 0.000 0.485 124 Y N 0.591 120.839 120.300 -0.087 0.000 2.497 124 Y HA -0.126 4.394 4.550 -0.049 0.000 0.292 124 Y C 2.848 178.724 175.900 -0.039 0.000 1.137 124 Y CA 1.040 59.114 58.100 -0.044 0.000 1.285 124 Y CB -1.159 37.358 38.460 0.096 0.000 0.991 124 Y HN 0.257 nan 8.280 nan 0.000 0.556 125 S N -0.455 115.248 115.700 0.005 0.000 2.469 125 S HA -0.159 4.288 4.470 -0.038 0.000 0.238 125 S C 2.214 176.773 174.600 -0.068 0.000 0.998 125 S CA 0.601 58.809 58.200 0.013 0.000 0.957 125 S CB -0.556 62.659 63.200 0.025 0.000 0.764 125 S HN 0.361 nan 8.310 nan 0.000 0.514 126 A N 0.710 123.367 122.820 -0.271 0.000 1.978 126 A HA 0.002 4.299 4.320 -0.038 0.000 0.220 126 A C 1.736 179.016 177.584 -0.506 0.000 1.170 126 A CA 1.165 52.929 52.037 -0.456 0.000 0.636 126 A CB -1.049 17.523 19.000 -0.714 0.000 0.810 126 A HN 0.658 nan 8.150 nan 0.000 0.448 127 Y N -0.169 120.021 120.300 -0.184 0.000 2.578 127 Y HA 0.097 4.601 4.550 -0.077 0.000 0.297 127 Y C 1.797 177.648 175.900 -0.082 0.000 1.176 127 Y CA 0.396 58.440 58.100 -0.094 0.000 1.315 127 Y CB -0.345 38.104 38.460 -0.018 0.000 1.031 127 Y HN 0.215 nan 8.280 nan 0.000 0.524 128 L N -0.865 120.350 121.223 -0.014 0.000 2.217 128 L HA -0.113 4.204 4.340 -0.038 0.000 0.211 128 L C 1.935 178.764 176.870 -0.068 0.000 1.107 128 L CA 1.097 55.932 54.840 -0.007 0.000 0.783 128 L CB -0.254 41.819 42.059 0.024 0.000 0.919 128 L HN 0.270 nan 8.230 nan 0.000 0.442 129 V N -5.064 114.704 119.914 -0.242 0.000 3.572 129 V HA 0.489 4.586 4.120 -0.038 0.000 0.260 129 V C 0.743 176.702 176.094 -0.226 0.000 1.324 129 V CA 0.046 62.174 62.300 -0.286 0.000 1.068 129 V CB 0.060 31.476 31.823 -0.677 0.000 0.837 129 V HN 0.086 nan 8.190 nan 0.000 0.450 130 A N 1.770 124.437 122.820 -0.255 0.000 2.340 130 A HA 0.698 4.995 4.320 -0.038 0.000 0.331 130 A C 0.485 178.061 177.584 -0.014 0.000 1.140 130 A CA 0.224 52.162 52.037 -0.165 0.000 0.801 130 A CB 1.316 20.147 19.000 -0.282 0.000 1.234 130 A HN 0.440 nan 8.150 nan 0.000 0.469 131 D N 0.171 120.613 120.400 0.070 0.000 2.389 131 D HA 0.095 4.712 4.640 -0.038 0.000 0.206 131 D C 0.530 176.952 176.300 0.203 0.000 1.055 131 D CA 0.212 54.301 54.000 0.147 0.000 0.856 131 D CB 0.307 41.166 40.800 0.097 0.000 0.957 131 D HN 0.484 nan 8.370 nan 0.000 0.509 132 R N -0.086 120.518 120.500 0.174 0.000 2.584 132 R HA 0.544 4.861 4.340 -0.038 0.000 0.276 132 R C -2.262 174.187 176.300 0.249 0.000 1.046 132 R CA -0.682 55.540 56.100 0.204 0.000 0.906 132 R CB 2.191 32.474 30.300 -0.030 0.000 1.215 132 R HN -0.127 nan 8.270 nan 0.000 0.449 133 V N 2.997 123.090 119.914 0.298 0.000 2.483 133 V HA 0.447 4.544 4.120 -0.038 0.000 0.297 133 V C -0.625 175.767 176.094 0.497 0.000 1.027 133 V CA -0.646 61.831 62.300 0.296 0.000 0.855 133 V CB 2.149 34.011 31.823 0.066 0.000 0.995 133 V HN 0.846 nan 8.190 nan 0.000 0.424 134 T N 4.283 119.096 114.554 0.432 0.000 2.771 134 T HA 0.613 4.940 4.350 -0.038 0.000 0.281 134 T C -0.403 174.522 174.700 0.375 0.000 0.982 134 T CA -0.451 61.898 62.100 0.415 0.000 0.978 134 T CB 1.644 70.726 68.868 0.358 0.000 0.930 134 T HN 0.335 nan 8.240 nan 0.000 0.447 135 V N 4.187 124.365 119.914 0.441 0.000 2.376 135 V HA 0.358 4.455 4.120 -0.038 0.000 0.287 135 V C -0.203 176.017 176.094 0.210 0.000 1.015 135 V CA -0.799 61.654 62.300 0.255 0.000 0.834 135 V CB 1.555 33.420 31.823 0.071 0.000 1.001 135 V HN 0.747 nan 8.190 nan 0.000 0.428 136 V N 3.921 123.916 119.914 0.134 0.000 2.370 136 V HA 0.675 4.772 4.120 -0.038 0.000 0.279 136 V C 0.219 176.352 176.094 0.066 0.000 1.029 136 V CA -0.014 62.352 62.300 0.112 0.000 0.870 136 V CB 1.528 33.403 31.823 0.088 0.000 0.984 136 V HN 0.833 nan 8.190 nan 0.000 0.451 137 S N 3.770 119.516 115.700 0.075 0.000 2.540 137 S HA 0.751 5.198 4.470 -0.038 0.000 0.275 137 S C -1.148 173.489 174.600 0.062 0.000 1.123 137 S CA -0.768 57.456 58.200 0.040 0.000 0.907 137 S CB 1.698 64.897 63.200 -0.002 0.000 1.081 137 S HN 0.749 nan 8.310 nan 0.000 0.476 138 K N 3.202 123.623 120.400 0.035 0.000 2.545 138 K HA 0.477 4.774 4.320 -0.038 0.000 0.252 138 K C -1.126 175.489 176.600 0.024 0.000 0.948 138 K CA -0.532 55.778 56.287 0.038 0.000 0.827 138 K CB 1.060 33.572 32.500 0.021 0.000 1.128 138 K HN 0.613 nan 8.250 nan 0.000 0.429 139 N N 3.266 121.987 118.700 0.035 0.000 2.370 139 N HA 0.219 4.936 4.740 -0.038 0.000 0.303 139 N C -0.091 175.434 175.510 0.025 0.000 1.103 139 N CA -0.357 52.705 53.050 0.020 0.000 0.848 139 N CB 1.349 39.845 38.487 0.015 0.000 1.235 139 N HN 0.529 nan 8.380 nan 0.000 0.496 140 N N 1.178 119.887 118.700 0.016 0.000 2.205 140 N HA -0.118 4.599 4.740 -0.038 0.000 0.186 140 N C 0.462 175.985 175.510 0.022 0.000 1.015 140 N CA 1.131 54.191 53.050 0.016 0.000 0.862 140 N CB 0.145 38.638 38.487 0.010 0.000 0.986 140 N HN 0.624 nan 8.380 nan 0.000 0.429 141 E N 0.058 120.272 120.200 0.024 0.000 2.489 141 E HA 0.047 4.374 4.350 -0.038 0.000 0.193 141 E C -0.169 176.458 176.600 0.045 0.000 1.057 141 E CA 0.330 56.747 56.400 0.027 0.000 0.866 141 E CB 0.270 29.981 29.700 0.019 0.000 0.916 141 E HN 0.297 nan 8.360 nan 0.000 0.500 142 D N -0.453 119.985 120.400 0.063 0.000 2.636 142 D HA 0.165 4.782 4.640 -0.038 0.000 0.275 142 D C -0.701 175.669 176.300 0.117 0.000 1.130 142 D CA -0.615 53.453 54.000 0.113 0.000 1.031 142 D CB 1.549 42.441 40.800 0.153 0.000 1.451 142 D HN -0.301 nan 8.370 nan 0.000 0.505 143 D N -0.338 120.160 120.400 0.164 0.000 2.383 143 D HA 0.466 5.083 4.640 -0.038 0.000 0.248 143 D C -0.351 175.950 176.300 0.002 0.000 1.170 143 D CA -0.206 53.807 54.000 0.021 0.000 0.977 143 D CB 1.020 41.756 40.800 -0.106 0.000 1.120 143 D HN 0.357 nan 8.370 nan 0.000 0.481 144 A N 0.926 123.678 122.820 -0.113 0.000 2.401 144 A HA 0.380 4.678 4.320 -0.038 0.000 0.259 144 A C -1.120 176.329 177.584 -0.224 0.000 1.103 144 A CA 0.144 52.141 52.037 -0.068 0.000 0.789 144 A CB 0.008 18.977 19.000 -0.052 0.000 1.035 144 A HN 0.460 nan 8.150 nan 0.000 0.491 145 Y N -0.229 120.102 120.300 0.052 0.000 2.576 145 Y HA 0.530 5.051 4.550 -0.048 0.000 0.346 145 Y C 0.399 176.363 175.900 0.106 0.000 1.018 145 Y CA -0.385 57.762 58.100 0.080 0.000 1.050 145 Y CB 2.699 41.210 38.460 0.086 0.000 1.280 145 Y HN 0.567 nan 8.280 nan 0.000 0.474 146 T N 1.749 116.490 114.554 0.312 0.000 2.786 146 T HA 0.199 4.526 4.350 -0.038 0.000 0.283 146 T C -1.502 173.417 174.700 0.366 0.000 0.992 146 T CA -0.554 61.714 62.100 0.280 0.000 0.954 146 T CB 0.387 69.372 68.868 0.194 0.000 0.934 146 T HN 0.567 nan 8.240 nan 0.000 0.440 147 W N 3.030 124.425 121.300 0.158 0.000 2.551 147 W HA 0.649 5.398 4.660 0.149 0.000 0.330 147 W C -0.411 176.232 176.519 0.207 0.000 1.063 147 W CA -0.520 56.931 57.345 0.178 0.000 1.222 147 W CB 0.845 30.352 29.460 0.079 0.000 1.349 147 W HN 0.613 nan 8.180 nan 0.000 0.536 148 E N 3.764 123.868 120.200 -0.161 0.000 2.352 148 E HA 0.468 4.795 4.350 -0.038 0.000 0.280 148 E C -1.811 174.518 176.600 -0.451 0.000 0.930 148 E CA -0.599 55.724 56.400 -0.128 0.000 0.765 148 E CB 2.151 31.877 29.700 0.043 0.000 1.219 148 E HN 0.272 nan 8.360 nan 0.000 0.434 149 S N 1.458 117.051 115.700 -0.179 0.000 2.535 149 S HA 0.339 4.786 4.470 -0.038 0.000 0.272 149 S C -0.780 173.993 174.600 0.289 0.000 1.149 149 S CA -0.491 57.723 58.200 0.023 0.000 0.888 149 S CB 1.767 65.027 63.200 0.101 0.000 1.110 149 S HN 0.344 nan 8.310 nan 0.000 0.463 150 S N 2.398 118.216 115.700 0.197 0.000 2.575 150 S HA 0.454 4.902 4.470 -0.038 0.000 0.237 150 S C 0.778 175.441 174.600 0.105 0.000 0.975 150 S CA 0.334 58.651 58.200 0.196 0.000 0.960 150 S CB 0.365 63.624 63.200 0.098 0.000 0.822 150 S HN 1.772 nan 8.310 nan 0.000 0.472 151 A N 0.665 123.489 122.820 0.006 0.000 2.745 151 A HA -0.172 4.125 4.320 -0.038 0.000 0.296 151 A C 1.196 178.759 177.584 -0.035 0.000 1.500 151 A CA 0.890 52.821 52.037 -0.176 0.000 0.766 151 A CB -1.874 16.810 19.000 -0.526 0.000 1.030 151 A HN 0.671 nan 8.150 nan 0.000 0.489 152 G N -2.062 106.776 108.800 0.064 0.000 3.337 152 G HA2 0.547 4.484 3.960 -0.038 0.000 0.246 152 G HA3 0.547 4.484 3.960 -0.038 0.000 0.246 152 G C 1.513 176.469 174.900 0.092 0.000 1.131 152 G CA 1.354 46.486 45.100 0.055 0.000 0.773 152 G HN 2.270 nan 8.290 nan 0.000 0.544 153 G N -0.543 108.374 108.800 0.195 0.000 2.201 153 G HA2 -0.104 3.833 3.960 -0.038 0.000 0.212 153 G HA3 -0.104 3.833 3.960 -0.038 0.000 0.212 153 G C 0.406 175.528 174.900 0.370 0.000 0.994 153 G CA 0.644 45.913 45.100 0.281 0.000 0.644 153 G HN 1.390 nan 8.290 nan 0.000 0.508 154 T N -1.096 113.606 114.554 0.247 0.000 2.901 154 T HA 0.852 5.179 4.350 -0.038 0.000 0.293 154 T C -0.646 173.973 174.700 -0.135 0.000 1.084 154 T CA -0.347 61.719 62.100 -0.057 0.000 1.008 154 T CB 2.641 71.440 68.868 -0.116 0.000 1.170 154 T HN 1.616 nan 8.240 nan 0.000 0.509 155 F N -1.146 118.519 119.950 -0.475 0.000 2.619 155 F HA 0.747 5.220 4.527 -0.090 0.000 0.308 155 F C -0.402 175.208 175.800 -0.317 0.000 1.097 155 F CA -1.047 56.608 58.000 -0.576 0.000 0.953 155 F CB 1.247 39.618 39.000 -1.047 0.000 1.287 155 F HN 0.872 nan 8.300 nan 0.000 0.446 156 T N 0.182 114.625 114.554 -0.184 0.000 2.929 156 T HA 0.804 5.131 4.350 -0.038 0.000 0.284 156 T C -1.079 173.689 174.700 0.114 0.000 1.014 156 T CA -0.783 61.288 62.100 -0.047 0.000 1.051 156 T CB 1.677 70.516 68.868 -0.047 0.000 1.028 156 T HN 0.767 nan 8.240 nan 0.000 0.485 157 V N 2.666 122.733 119.914 0.255 0.000 2.488 157 V HA 0.534 4.631 4.120 -0.038 0.000 0.293 157 V C -0.339 175.945 176.094 0.316 0.000 1.027 157 V CA -0.705 61.791 62.300 0.328 0.000 0.862 157 V CB 1.726 33.736 31.823 0.311 0.000 1.008 157 V HN 1.198 nan 8.190 nan 0.000 0.428 158 T N 2.310 117.051 114.554 0.313 0.000 2.861 158 T HA 0.442 4.769 4.350 -0.038 0.000 0.287 158 T C 0.076 174.925 174.700 0.250 0.000 1.003 158 T CA -0.622 61.627 62.100 0.248 0.000 0.977 158 T CB 1.738 70.691 68.868 0.141 0.000 0.996 158 T HN 0.766 nan 8.240 nan 0.000 0.448 159 S N 1.874 117.632 115.700 0.097 0.000 2.549 159 S HA 0.333 4.781 4.470 -0.038 0.000 0.283 159 S C 0.030 174.528 174.600 -0.170 0.000 1.320 159 S CA -0.607 57.396 58.200 -0.328 0.000 1.058 159 S CB 0.127 63.113 63.200 -0.356 0.000 0.882 159 S HN 0.657 nan 8.310 nan 0.000 0.498 160 T N 3.900 118.329 114.554 -0.208 0.000 3.331 160 T HA 0.354 4.681 4.350 -0.038 0.000 0.381 160 T C -2.212 172.425 174.700 -0.104 0.000 1.656 160 T CA -1.034 61.012 62.100 -0.090 0.000 1.453 160 T CB 0.888 69.740 68.868 -0.026 0.000 1.066 160 T HN 0.566 nan 8.240 nan 0.000 0.655 161 P HA 0.152 nan 4.420 nan 0.000 0.256 161 P C -0.026 177.248 177.300 -0.044 0.000 1.335 161 P CA 0.306 63.358 63.100 -0.080 0.000 0.808 161 P CB 0.106 31.761 31.700 -0.075 0.000 1.305 162 D N -1.489 118.892 120.400 -0.032 0.000 2.636 162 D HA 0.008 4.625 4.640 -0.038 0.000 0.270 162 D C 0.343 176.638 176.300 -0.008 0.000 1.430 162 D CA -0.377 53.613 54.000 -0.016 0.000 0.796 162 D CB -1.249 39.544 40.800 -0.011 0.000 1.117 162 D HN 0.118 nan 8.370 nan 0.000 0.480 163 C N -0.418 118.876 119.300 -0.010 0.000 2.539 163 C HA 0.428 4.865 4.460 -0.038 0.000 0.392 163 C C 1.660 176.651 174.990 0.001 0.000 1.269 163 C CA -0.363 58.656 59.018 0.001 0.000 2.250 163 C CB 1.489 29.233 27.740 0.007 0.000 2.584 163 C HN 0.008 nan 8.230 nan 0.000 0.589 164 D N 0.628 121.031 120.400 0.006 0.000 2.158 164 D HA -0.076 4.541 4.640 -0.038 0.000 0.197 164 D C 0.858 177.161 176.300 0.004 0.000 0.995 164 D CA 1.047 55.050 54.000 0.005 0.000 0.846 164 D CB -0.198 40.606 40.800 0.006 0.000 0.941 164 D HN 0.688 nan 8.370 nan 0.000 0.456 165 L N 1.252 122.479 121.223 0.006 0.000 2.615 165 L HA -0.051 4.266 4.340 -0.038 0.000 0.271 165 L C 1.570 178.443 176.870 0.005 0.000 1.183 165 L CA 0.259 55.103 54.840 0.007 0.000 0.933 165 L CB 0.534 42.599 42.059 0.010 0.000 1.199 165 L HN 0.022 nan 8.230 nan 0.000 0.487 166 K N 3.111 123.514 120.400 0.006 0.000 2.167 166 K HA 0.067 4.364 4.320 -0.038 0.000 0.203 166 K C 0.701 177.305 176.600 0.007 0.000 1.052 166 K CA 0.731 57.022 56.287 0.006 0.000 0.956 166 K CB 0.289 32.794 32.500 0.008 0.000 0.735 166 K HN 0.479 nan 8.250 nan 0.000 0.451 167 R N -1.114 119.390 120.500 0.006 0.000 2.644 167 R HA 0.299 4.616 4.340 -0.038 0.000 0.257 167 R C -1.283 175.014 176.300 -0.004 0.000 1.082 167 R CA 0.224 56.326 56.100 0.003 0.000 0.927 167 R CB 1.490 31.791 30.300 0.002 0.000 1.258 167 R HN 0.298 nan 8.270 nan 0.000 0.459 168 G N 0.905 109.698 108.800 -0.011 0.000 2.318 168 G HA2 -0.022 3.916 3.960 -0.038 0.000 0.367 168 G HA3 -0.022 3.916 3.960 -0.038 0.000 0.367 168 G C -1.491 173.395 174.900 -0.023 0.000 1.260 168 G CA -0.398 44.687 45.100 -0.025 0.000 1.055 168 G HN 0.604 nan 8.290 nan 0.000 0.484 169 T N 0.079 114.614 114.554 -0.031 0.000 2.912 169 T HA 0.707 5.034 4.350 -0.038 0.000 0.299 169 T C -0.326 174.366 174.700 -0.014 0.000 1.052 169 T CA -0.600 61.481 62.100 -0.031 0.000 0.996 169 T CB 2.105 70.933 68.868 -0.066 0.000 1.070 169 T HN 0.737 nan 8.240 nan 0.000 0.465 170 R N 2.884 123.388 120.500 0.007 0.000 2.435 170 R HA 0.582 4.899 4.340 -0.038 0.000 0.308 170 R C -1.246 175.079 176.300 0.043 0.000 0.975 170 R CA -0.582 55.530 56.100 0.021 0.000 0.867 170 R CB 0.535 30.852 30.300 0.028 0.000 1.171 170 R HN 0.618 nan 8.270 nan 0.000 0.470 171 I N 5.522 126.118 120.570 0.043 0.000 2.328 171 I HA 0.239 4.386 4.170 -0.038 0.000 0.287 171 I C -0.396 175.749 176.117 0.046 0.000 1.012 171 I CA -0.989 60.357 61.300 0.076 0.000 1.195 171 I CB 1.880 39.939 38.000 0.099 0.000 1.350 171 I HN 0.277 nan 8.210 nan 0.000 0.464 172 V N 7.684 127.629 119.914 0.052 0.000 2.318 172 V HA 0.257 4.354 4.120 -0.038 0.000 0.271 172 V C -0.031 176.003 176.094 -0.099 0.000 1.030 172 V CA -0.566 61.705 62.300 -0.049 0.000 0.844 172 V CB 1.197 32.976 31.823 -0.073 0.000 1.015 172 V HN 0.413 nan 8.190 nan 0.000 0.460 173 L N 5.345 126.481 121.223 -0.145 0.000 2.268 173 L HA 0.396 4.713 4.340 -0.038 0.000 0.289 173 L C 0.143 176.893 176.870 -0.200 0.000 1.064 173 L CA -0.001 54.741 54.840 -0.164 0.000 0.824 173 L CB 0.146 42.084 42.059 -0.202 0.000 1.202 173 L HN 0.572 nan 8.230 nan 0.000 0.433 174 H N 4.358 123.401 119.070 -0.046 0.000 3.109 174 H HA 0.269 4.818 4.556 -0.011 0.000 0.266 174 H C -0.257 175.049 175.328 -0.037 0.000 1.334 174 H CA -0.341 55.698 56.048 -0.015 0.000 1.456 174 H CB -0.089 29.682 29.762 0.016 0.000 1.587 174 H HN 0.419 nan 8.280 nan 0.000 0.500 175 L N 2.724 123.960 121.223 0.021 0.000 2.490 175 L HA 0.021 4.338 4.340 -0.038 0.000 0.274 175 L C 0.773 177.665 176.870 0.038 0.000 1.201 175 L CA 0.135 54.975 54.840 0.001 0.000 0.869 175 L CB 0.322 42.392 42.059 0.017 0.000 1.123 175 L HN 0.509 nan 8.230 nan 0.000 0.484 176 K N 1.657 122.073 120.400 0.027 0.000 2.319 176 K HA 0.065 4.362 4.320 -0.038 0.000 0.265 176 K C 1.399 178.027 176.600 0.046 0.000 1.000 176 K CA 0.487 56.800 56.287 0.043 0.000 0.943 176 K CB 0.627 33.152 32.500 0.043 0.000 0.950 176 K HN 0.689 nan 8.250 nan 0.000 0.485 177 E N 2.209 122.436 120.200 0.044 0.000 2.147 177 E HA -0.245 4.082 4.350 -0.038 0.000 0.199 177 E C 1.058 177.680 176.600 0.036 0.000 1.005 177 E CA 2.202 58.625 56.400 0.038 0.000 0.810 177 E CB -0.738 28.983 29.700 0.035 0.000 0.736 177 E HN 0.820 nan 8.360 nan 0.000 0.460 178 D N -1.396 119.030 120.400 0.043 0.000 2.349 178 D HA -0.009 4.608 4.640 -0.038 0.000 0.214 178 D C 0.901 177.231 176.300 0.049 0.000 1.063 178 D CA 0.119 54.145 54.000 0.043 0.000 0.847 178 D CB 0.370 41.203 40.800 0.054 0.000 0.933 178 D HN 0.335 nan 8.370 nan 0.000 0.513 179 Q N 0.298 120.136 119.800 0.063 0.000 2.175 179 Q HA 0.138 4.455 4.340 -0.038 0.000 0.225 179 Q C 1.209 177.260 176.000 0.085 0.000 0.837 179 Q CA -0.049 55.821 55.803 0.112 0.000 1.032 179 Q CB 0.872 29.706 28.738 0.159 0.000 1.137 179 Q HN 0.288 nan 8.270 nan 0.000 0.483 180 Q N 0.552 120.363 119.800 0.017 0.000 2.364 180 Q HA -0.175 4.142 4.340 -0.038 0.000 0.209 180 Q C 1.636 177.605 176.000 -0.053 0.000 0.977 180 Q CA 0.962 56.768 55.803 0.005 0.000 0.885 180 Q CB 0.081 28.820 28.738 0.003 0.000 0.941 180 Q HN 0.685 nan 8.270 nan 0.000 0.464 181 E N -0.374 119.718 120.200 -0.181 0.000 2.209 181 E HA -0.211 4.116 4.350 -0.038 0.000 0.196 181 E C 0.659 177.082 176.600 -0.294 0.000 0.993 181 E CA 1.028 57.258 56.400 -0.283 0.000 0.819 181 E CB -0.474 28.978 29.700 -0.413 0.000 0.745 181 E HN 0.397 nan 8.360 nan 0.000 0.477 182 Y N 0.758 121.104 120.300 0.076 0.000 2.619 182 Y HA 0.123 4.650 4.550 -0.038 0.000 0.308 182 Y C 1.640 177.588 175.900 0.079 0.000 1.192 182 Y CA 0.382 58.552 58.100 0.118 0.000 1.319 182 Y CB -0.083 38.505 38.460 0.214 0.000 1.030 182 Y HN 0.061 nan 8.280 nan 0.000 0.517 183 L N -0.904 120.382 121.223 0.106 0.000 2.513 183 L HA 0.114 4.431 4.340 -0.038 0.000 0.222 183 L C 0.522 177.419 176.870 0.045 0.000 1.096 183 L CA 0.149 55.033 54.840 0.073 0.000 0.857 183 L CB 0.066 42.152 42.059 0.045 0.000 1.026 183 L HN 0.032 nan 8.230 nan 0.000 0.469 184 E N 0.812 121.027 120.200 0.024 0.000 2.360 184 E HA -0.064 4.263 4.350 -0.038 0.000 0.269 184 E C 0.581 177.193 176.600 0.020 0.000 1.022 184 E CA -0.055 56.350 56.400 0.008 0.000 0.887 184 E CB 1.237 30.926 29.700 -0.018 0.000 0.990 184 E HN 0.119 nan 8.360 nan 0.000 0.426 185 E N 2.877 123.085 120.200 0.014 0.000 2.051 185 E HA -0.272 4.056 4.350 -0.038 0.000 0.192 185 E C 1.917 178.523 176.600 0.010 0.000 0.991 185 E CA 1.124 57.532 56.400 0.013 0.000 0.799 185 E CB 0.197 29.901 29.700 0.007 0.000 0.748 185 E HN 0.245 nan 8.360 nan 0.000 0.449 186 R N 1.016 121.518 120.500 0.002 0.000 2.073 186 R HA -0.137 4.180 4.340 -0.038 0.000 0.234 186 R C 2.222 178.523 176.300 0.001 0.000 1.134 186 R CA 1.958 58.056 56.100 -0.003 0.000 0.952 186 R CB -0.627 29.668 30.300 -0.008 0.000 0.850 186 R HN 0.029 nan 8.270 nan 0.000 0.433 187 R N 0.194 120.695 120.500 0.003 0.000 2.080 187 R HA -0.030 4.287 4.340 -0.038 0.000 0.236 187 R C 2.255 178.587 176.300 0.053 0.000 1.137 187 R CA 1.941 58.049 56.100 0.014 0.000 0.943 187 R CB -0.774 29.513 30.300 -0.020 0.000 0.846 187 R HN 0.361 nan 8.270 nan 0.000 0.431 188 L N 0.131 121.392 121.223 0.063 0.000 2.093 188 L HA -0.148 4.169 4.340 -0.038 0.000 0.208 188 L C 2.437 179.320 176.870 0.022 0.000 1.085 188 L CA 1.566 56.445 54.840 0.066 0.000 0.755 188 L CB -0.394 41.706 42.059 0.068 0.000 0.904 188 L HN 0.208 nan 8.230 nan 0.000 0.435 189 K N -0.053 120.352 120.400 0.008 0.000 2.002 189 K HA -0.176 4.121 4.320 -0.038 0.000 0.209 189 K C 1.769 178.354 176.600 -0.025 0.000 1.048 189 K CA 1.648 57.928 56.287 -0.012 0.000 0.930 189 K CB -0.183 32.309 32.500 -0.013 0.000 0.714 189 K HN 0.229 nan 8.250 nan 0.000 0.438 190 D N 0.876 121.265 120.400 -0.018 0.000 2.149 190 D HA -0.158 4.459 4.640 -0.038 0.000 0.198 190 D C 1.808 178.086 176.300 -0.038 0.000 0.990 190 D CA 0.820 54.801 54.000 -0.030 0.000 0.839 190 D CB -0.139 40.651 40.800 -0.018 0.000 0.948 190 D HN 0.005 nan 8.370 nan 0.000 0.460 191 L N 0.682 121.903 121.223 -0.003 0.000 2.072 191 L HA -0.017 4.300 4.340 -0.038 0.000 0.205 191 L C 2.146 179.000 176.870 -0.027 0.000 1.079 191 L CA 1.147 55.993 54.840 0.010 0.000 0.752 191 L CB -0.576 41.519 42.059 0.059 0.000 0.906 191 L HN -0.012 nan 8.230 nan 0.000 0.436 192 I N -0.494 120.052 120.570 -0.040 0.000 2.179 192 I HA -0.330 3.817 4.170 -0.038 0.000 0.242 192 I C 2.482 178.543 176.117 -0.094 0.000 1.088 192 I CA 1.547 62.812 61.300 -0.058 0.000 1.357 192 I CB -0.366 37.605 38.000 -0.050 0.000 1.051 192 I HN 0.226 nan 8.210 nan 0.000 0.409 193 K N 1.580 121.915 120.400 -0.109 0.000 2.026 193 K HA -0.226 4.071 4.320 -0.038 0.000 0.208 193 K C 2.153 178.641 176.600 -0.185 0.000 1.048 193 K CA 1.670 57.863 56.287 -0.157 0.000 0.929 193 K CB -0.184 32.242 32.500 -0.123 0.000 0.713 193 K HN 0.060 nan 8.250 nan 0.000 0.439 194 K N -0.958 119.329 120.400 -0.187 0.000 2.002 194 K HA -0.167 4.130 4.320 -0.038 0.000 0.209 194 K C 1.502 177.864 176.600 -0.396 0.000 1.048 194 K CA 1.684 57.781 56.287 -0.316 0.000 0.930 194 K CB -0.042 32.213 32.500 -0.407 0.000 0.714 194 K HN 0.423 nan 8.250 nan 0.000 0.438 195 H N -2.065 116.969 119.070 -0.059 0.000 3.046 195 H HA 0.223 4.757 4.556 -0.037 0.000 0.262 195 H C 0.401 175.698 175.328 -0.052 0.000 1.044 195 H CA 0.238 56.259 56.048 -0.045 0.000 1.209 195 H CB 1.217 30.945 29.762 -0.055 0.000 1.507 195 H HN 0.037 nan 8.280 nan 0.000 0.507 196 S N 0.270 115.976 115.700 0.009 0.000 2.843 196 S HA 0.064 4.511 4.470 -0.038 0.000 0.249 196 S C 1.423 175.961 174.600 -0.104 0.000 1.047 196 S CA -0.312 57.876 58.200 -0.020 0.000 1.042 196 S CB 1.406 64.593 63.200 -0.022 0.000 0.936 196 S HN 0.324 nan 8.310 nan 0.000 0.531 197 E N 1.260 121.311 120.200 -0.247 0.000 2.058 197 E HA -0.123 4.204 4.350 -0.038 0.000 0.194 197 E C -0.281 175.995 176.600 -0.540 0.000 0.997 197 E CA 1.304 57.386 56.400 -0.530 0.000 0.801 197 E CB 0.033 29.144 29.700 -0.982 0.000 0.746 197 E HN 0.575 nan 8.360 nan 0.000 0.450 198 F N 0.858 120.807 119.950 -0.002 0.000 2.925 198 F HA 0.285 4.790 4.527 -0.038 0.000 0.302 198 F C 0.176 175.973 175.800 -0.006 0.000 1.189 198 F CA -0.489 57.506 58.000 -0.008 0.000 1.346 198 F CB 0.295 39.288 39.000 -0.013 0.000 0.954 198 F HN -0.124 nan 8.300 nan 0.000 0.506 199 I N 0.964 121.587 120.570 0.089 0.000 2.529 199 I HA 0.074 4.222 4.170 -0.038 0.000 0.284 199 I C 1.612 177.760 176.117 0.052 0.000 1.082 199 I CA 0.227 61.579 61.300 0.086 0.000 1.406 199 I CB 1.019 39.070 38.000 0.086 0.000 1.405 199 I HN 0.360 nan 8.210 nan 0.000 0.548 200 G N 6.267 115.060 108.800 -0.012 0.000 3.234 200 G HA2 0.005 3.942 3.960 -0.038 0.000 0.221 200 G HA3 0.005 3.942 3.960 -0.038 0.000 0.221 200 G C -0.186 174.401 174.900 -0.522 0.000 1.229 200 G CA 0.272 45.238 45.100 -0.223 0.000 0.909 200 G HN 0.507 nan 8.290 nan 0.000 0.510 201 Y N -0.873 119.431 120.300 0.006 0.000 2.534 201 Y HA 0.283 4.811 4.550 -0.036 0.000 0.345 201 Y C -0.511 175.394 175.900 0.010 0.000 1.031 201 Y CA -1.615 56.486 58.100 0.001 0.000 1.022 201 Y CB 1.413 39.870 38.460 -0.004 0.000 1.292 201 Y HN -0.099 nan 8.280 nan 0.000 0.459 202 D N 2.315 122.818 120.400 0.170 0.000 2.455 202 D HA 0.178 4.795 4.640 -0.038 0.000 0.241 202 D C -0.359 176.002 176.300 0.102 0.000 1.138 202 D CA 0.562 54.626 54.000 0.107 0.000 0.877 202 D CB 0.907 41.770 40.800 0.106 0.000 1.187 202 D HN 0.360 nan 8.370 nan 0.000 0.451 203 I N 2.441 123.044 120.570 0.055 0.000 2.287 203 I HA 0.050 4.197 4.170 -0.038 0.000 0.290 203 I C 0.657 176.789 176.117 0.024 0.000 1.069 203 I CA -0.282 61.038 61.300 0.035 0.000 1.237 203 I CB 0.348 38.354 38.000 0.010 0.000 1.418 203 I HN 0.043 nan 8.210 nan 0.000 0.481 204 E N 5.684 125.903 120.200 0.031 0.000 2.265 204 E HA 0.187 4.514 4.350 -0.038 0.000 0.272 204 E C -0.735 175.872 176.600 0.012 0.000 1.067 204 E CA -0.378 56.035 56.400 0.023 0.000 0.900 204 E CB 0.940 30.655 29.700 0.025 0.000 1.017 204 E HN 0.296 nan 8.360 nan 0.000 0.431 205 L N 4.899 126.127 121.223 0.008 0.000 2.280 205 L HA 0.266 4.584 4.340 -0.038 0.000 0.287 205 L C -0.713 176.162 176.870 0.007 0.000 1.023 205 L CA -0.545 54.299 54.840 0.008 0.000 0.819 205 L CB 1.066 43.128 42.059 0.005 0.000 1.212 205 L HN 0.499 nan 8.230 nan 0.000 0.420 206 M N 6.392 125.997 119.600 0.009 0.000 2.522 206 M HA 0.046 4.503 4.480 -0.038 0.000 0.333 206 M C 1.193 177.498 176.300 0.008 0.000 1.632 206 M CA 0.272 55.576 55.300 0.007 0.000 1.293 206 M CB 0.313 32.917 32.600 0.007 0.000 1.857 206 M HN 0.672 nan 8.290 nan 0.000 0.456 207 V N 0.904 120.821 119.914 0.005 0.000 2.685 207 V HA 0.189 4.286 4.120 -0.038 0.000 0.244 207 V C 0.647 176.743 176.094 0.004 0.000 1.054 207 V CA 1.037 63.340 62.300 0.005 0.000 1.076 207 V CB 0.128 31.953 31.823 0.003 0.000 0.725 207 V HN 0.664 nan 8.190 nan 0.000 0.467 208 E N 0.000 120.202 120.200 0.003 0.000 2.725 208 E HA 0.000 4.327 4.350 -0.038 0.000 0.291 208 E CA 0.000 56.401 56.400 0.002 0.000 0.976 208 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440