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 3kxs_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDIDPYKEFG ATVELLSFLP SDFFPSVRDL LDTAAALYRD ALESPEHCSP DATA SEQUENCE HHTALRQAIL CWGDLMTLAT WVGTNLEDPA SRDLVVSYVN TNVGLKFRQL DATA SEQUENCE LWFHISCLTF GRETVLEYLV SFGVWIRTPP AARPPNAPIL S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 D N 2.714 123.117 120.400 0.004 0.000 2.584 2 D HA 0.434 5.073 4.640 -0.000 0.000 0.254 2 D C 0.230 176.533 176.300 0.006 0.000 1.085 2 D CA 1.129 55.133 54.000 0.006 0.000 0.971 2 D CB 0.570 41.374 40.800 0.007 0.000 1.103 2 D HN 0.660 nan 8.370 nan 0.000 0.453 3 I N 1.282 121.854 120.570 0.004 0.000 7.989 3 I HA -0.266 3.904 4.170 -0.000 0.000 0.126 3 I C -1.191 174.930 176.117 0.006 0.000 1.847 3 I CA -0.051 61.249 61.300 0.001 0.000 2.041 3 I CB -0.488 37.511 38.000 -0.002 0.000 3.747 3 I HN 0.238 nan 8.210 nan 0.000 0.170 4 D N 9.792 130.201 120.400 0.014 0.000 2.280 4 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 4 D C -0.970 175.339 176.300 0.015 0.000 1.082 4 D CA -1.924 52.097 54.000 0.034 0.000 0.834 4 D CB 1.354 42.194 40.800 0.066 0.000 1.100 4 D HN 0.161 nan 8.370 nan 0.000 0.486 5 P HA -0.168 nan 4.420 nan 0.000 0.218 5 P C 0.691 177.959 177.300 -0.054 0.000 1.149 5 P CA 1.130 64.161 63.100 -0.115 0.000 0.817 5 P CB -0.011 31.512 31.700 -0.294 0.000 0.785 6 Y N 0.097 120.423 120.300 0.043 0.000 2.516 6 Y HA 0.032 4.581 4.550 -0.000 0.000 0.291 6 Y C 2.702 178.673 175.900 0.118 0.000 1.131 6 Y CA 0.704 58.805 58.100 0.002 0.000 1.281 6 Y CB -0.546 37.750 38.460 -0.273 0.000 1.013 6 Y HN -0.085 nan 8.280 nan 0.000 0.554 7 K N 1.212 121.717 120.400 0.175 0.000 2.026 7 K HA -0.222 4.098 4.320 -0.000 0.000 0.208 7 K C 1.872 178.478 176.600 0.009 0.000 1.048 7 K CA 1.845 58.184 56.287 0.088 0.000 0.929 7 K CB -0.085 32.438 32.500 0.038 0.000 0.713 7 K HN 0.539 nan 8.250 nan 0.000 0.439 8 E N -0.610 119.504 120.200 -0.144 0.000 2.401 8 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 8 E C 0.772 177.070 176.600 -0.503 0.000 1.023 8 E CA 0.888 57.060 56.400 -0.380 0.000 0.859 8 E CB -0.173 29.157 29.700 -0.618 0.000 0.780 8 E HN 0.337 nan 8.360 nan 0.000 0.523 9 F N 0.521 120.554 119.950 0.138 0.000 2.641 9 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 9 F C 1.363 177.326 175.800 0.272 0.000 1.098 9 F CA 0.070 58.222 58.000 0.252 0.000 1.318 9 F CB 1.147 40.443 39.000 0.494 0.000 1.035 9 F HN 0.127 nan 8.300 nan 0.000 0.551 10 G N 1.106 110.060 108.800 0.257 0.000 2.221 10 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.265 10 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.265 10 G C 0.029 175.055 174.900 0.210 0.000 1.041 10 G CA 0.116 45.339 45.100 0.204 0.000 0.807 10 G HN 0.743 nan 8.290 nan 0.000 0.502 11 A N -1.687 121.251 122.820 0.197 0.000 2.525 11 A HA 1.117 5.437 4.320 -0.000 0.000 0.291 11 A C 0.134 177.760 177.584 0.069 0.000 1.268 11 A CA 0.547 52.642 52.037 0.096 0.000 0.712 11 A CB 1.510 20.497 19.000 -0.021 0.000 1.320 11 A HN 2.092 nan 8.150 nan 0.000 0.456 12 T N -3.631 110.896 114.554 -0.045 0.000 2.792 12 T HA 0.435 4.785 4.350 -0.000 0.000 0.303 12 T C 0.374 174.961 174.700 -0.188 0.000 1.310 12 T CA 0.315 62.410 62.100 -0.008 0.000 1.007 12 T CB 0.826 69.691 68.868 -0.006 0.000 1.335 12 T HN 1.935 nan 8.240 nan 0.000 0.504 13 V N 0.439 120.307 119.914 -0.075 0.000 3.444 13 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 13 V C 1.626 177.583 176.094 -0.229 0.000 1.188 13 V CA 1.670 63.864 62.300 -0.176 0.000 1.168 13 V CB -1.153 30.688 31.823 0.029 0.000 0.810 13 V HN 0.865 nan 8.190 nan 0.000 0.500 14 E N 0.086 120.172 120.200 -0.191 0.000 2.042 14 E HA 0.008 4.357 4.350 -0.000 0.000 0.189 14 E C 1.797 178.256 176.600 -0.234 0.000 0.974 14 E CA 1.218 57.476 56.400 -0.237 0.000 0.806 14 E CB -0.439 29.197 29.700 -0.107 0.000 0.769 14 E HN 0.500 nan 8.360 nan 0.000 0.451 15 L N 0.286 121.459 121.223 -0.082 0.000 2.051 15 L HA -0.211 4.128 4.340 -0.000 0.000 0.214 15 L C 1.836 178.678 176.870 -0.046 0.000 1.076 15 L CA 1.663 56.520 54.840 0.029 0.000 0.758 15 L CB -0.325 41.707 42.059 -0.045 0.000 0.890 15 L HN 0.168 nan 8.230 nan 0.000 0.433 16 L N -1.400 119.656 121.223 -0.279 0.000 2.270 16 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 16 L C 2.531 179.301 176.870 -0.167 0.000 1.104 16 L CA 1.133 55.810 54.840 -0.272 0.000 0.804 16 L CB -0.436 41.295 42.059 -0.548 0.000 0.937 16 L HN 0.429 nan 8.230 nan 0.000 0.450 17 S N -1.027 114.525 115.700 -0.248 0.000 2.423 17 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 17 S C 1.844 176.323 174.600 -0.202 0.000 1.014 17 S CA 0.608 58.666 58.200 -0.237 0.000 0.965 17 S CB -0.798 62.201 63.200 -0.335 0.000 0.785 17 S HN 0.253 nan 8.310 nan 0.000 0.495 18 F N 2.273 122.192 119.950 -0.052 0.000 2.307 18 F HA 0.169 4.695 4.527 -0.000 0.000 0.301 18 F C 1.108 176.903 175.800 -0.008 0.000 1.076 18 F CA 0.050 58.042 58.000 -0.014 0.000 1.383 18 F CB -0.813 38.192 39.000 0.008 0.000 1.055 18 F HN 0.163 nan 8.300 nan 0.000 0.526 19 L N 1.909 123.118 121.223 -0.023 0.000 2.371 19 L HA 0.245 4.585 4.340 -0.000 0.000 0.272 19 L C -2.002 174.757 176.870 -0.184 0.000 1.124 19 L CA -2.155 52.462 54.840 -0.372 0.000 0.816 19 L CB -0.067 41.330 42.059 -1.104 0.000 1.129 19 L HN -0.260 nan 8.230 nan 0.000 0.448 20 P HA 0.140 nan 4.420 nan 0.000 0.275 20 P C 0.294 177.596 177.300 0.004 0.000 1.228 20 P CA -0.353 62.747 63.100 0.001 0.000 0.786 20 P CB 1.132 32.883 31.700 0.085 0.000 0.927 21 S N 2.191 117.958 115.700 0.111 0.000 2.380 21 S HA -0.269 4.201 4.470 -0.000 0.000 0.229 21 S C 1.332 176.032 174.600 0.167 0.000 1.043 21 S CA 2.277 60.590 58.200 0.189 0.000 1.038 21 S CB -1.077 62.204 63.200 0.136 0.000 0.872 21 S HN 0.747 nan 8.310 nan 0.000 0.456 22 D N 0.639 121.097 120.400 0.097 0.000 2.264 22 D HA -0.127 4.512 4.640 -0.000 0.000 0.208 22 D C 1.561 177.877 176.300 0.026 0.000 0.966 22 D CA 0.541 54.582 54.000 0.069 0.000 0.864 22 D CB -0.549 40.288 40.800 0.062 0.000 0.933 22 D HN 0.558 nan 8.370 nan 0.000 0.499 23 F N 0.328 120.116 119.950 -0.269 0.000 2.407 23 F HA 0.147 4.674 4.527 -0.000 0.000 0.299 23 F C -0.115 175.391 175.800 -0.490 0.000 1.097 23 F CA -0.082 57.648 58.000 -0.449 0.000 1.422 23 F CB 0.046 38.608 39.000 -0.729 0.000 1.067 23 F HN -0.257 nan 8.300 nan 0.000 0.539 24 F N 3.042 123.041 119.950 0.082 0.000 2.394 24 F HA 0.386 4.913 4.527 -0.000 0.000 0.340 24 F C -1.699 174.056 175.800 -0.075 0.000 1.105 24 F CA -3.299 54.682 58.000 -0.032 0.000 1.124 24 F CB -0.282 38.757 39.000 0.064 0.000 1.145 24 F HN -0.172 nan 8.300 nan 0.000 0.505 25 P HA 0.061 nan 4.420 nan 0.000 0.271 25 P C -0.229 177.121 177.300 0.083 0.000 1.233 25 P CA -0.366 62.772 63.100 0.064 0.000 0.789 25 P CB 0.527 32.266 31.700 0.064 0.000 0.951 26 S N -0.054 115.672 115.700 0.042 0.000 2.589 26 S HA -0.011 4.459 4.470 -0.000 0.000 0.256 26 S C 1.426 176.000 174.600 -0.044 0.000 1.383 26 S CA -0.265 57.944 58.200 0.015 0.000 0.983 26 S CB -0.399 62.815 63.200 0.023 0.000 0.908 26 S HN 0.218 nan 8.310 nan 0.000 0.572 27 V N 1.599 121.423 119.914 -0.151 0.000 2.379 27 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 27 V C 2.875 178.859 176.094 -0.182 0.000 1.044 27 V CA 2.119 64.221 62.300 -0.329 0.000 1.036 27 V CB -1.183 30.108 31.823 -0.887 0.000 0.664 27 V HN 0.970 nan 8.190 nan 0.000 0.453 28 R N 1.456 121.910 120.500 -0.076 0.000 2.159 28 R HA -0.245 4.095 4.340 -0.000 0.000 0.249 28 R C 1.702 177.998 176.300 -0.007 0.000 1.136 28 R CA 2.660 58.758 56.100 -0.003 0.000 0.951 28 R CB -1.123 29.195 30.300 0.031 0.000 0.876 28 R HN 0.517 nan 8.270 nan 0.000 0.440 29 D N -0.479 119.918 120.400 -0.006 0.000 2.213 29 D HA 0.012 4.652 4.640 -0.000 0.000 0.205 29 D C 2.067 178.373 176.300 0.011 0.000 0.961 29 D CA 1.006 55.010 54.000 0.007 0.000 0.853 29 D CB -0.104 40.704 40.800 0.013 0.000 0.967 29 D HN 0.255 nan 8.370 nan 0.000 0.496 30 L N 0.513 121.742 121.223 0.010 0.000 2.042 30 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 30 L C 2.505 179.380 176.870 0.009 0.000 1.076 30 L CA 0.807 55.663 54.840 0.026 0.000 0.749 30 L CB -0.398 41.677 42.059 0.028 0.000 0.893 30 L HN 0.029 nan 8.230 nan 0.000 0.432 31 L N -0.674 120.540 121.223 -0.016 0.000 2.083 31 L HA -0.214 4.125 4.340 -0.000 0.000 0.209 31 L C 2.258 179.138 176.870 0.018 0.000 1.083 31 L CA 1.019 55.861 54.840 0.003 0.000 0.752 31 L CB -0.643 41.414 42.059 -0.003 0.000 0.899 31 L HN 0.298 nan 8.230 nan 0.000 0.433 32 D N -0.454 119.952 120.400 0.011 0.000 2.117 32 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 32 D C 2.171 178.468 176.300 -0.005 0.000 0.987 32 D CA 1.711 55.714 54.000 0.006 0.000 0.829 32 D CB -0.183 40.619 40.800 0.004 0.000 0.961 32 D HN 0.264 nan 8.370 nan 0.000 0.460 33 T N 0.975 115.527 114.554 -0.003 0.000 2.708 33 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 33 T C 2.049 176.743 174.700 -0.011 0.000 1.037 33 T CA 1.563 63.651 62.100 -0.020 0.000 1.146 33 T CB -0.296 68.571 68.868 -0.002 0.000 0.865 33 T HN 0.187 nan 8.240 nan 0.000 0.435 34 A N 1.717 124.565 122.820 0.046 0.000 1.877 34 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 34 A C 2.685 180.320 177.584 0.086 0.000 1.186 34 A CA 1.990 54.102 52.037 0.124 0.000 0.620 34 A CB -1.357 17.706 19.000 0.104 0.000 0.822 34 A HN 0.508 nan 8.150 nan 0.000 0.443 35 A N 0.070 122.916 122.820 0.043 0.000 1.859 35 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 35 A C 2.583 180.151 177.584 -0.026 0.000 1.209 35 A CA 3.113 55.163 52.037 0.021 0.000 0.639 35 A CB -1.421 17.588 19.000 0.014 0.000 0.835 35 A HN 1.330 nan 8.150 nan 0.000 0.450 36 A N -1.110 121.676 122.820 -0.055 0.000 1.940 36 A HA -0.039 4.281 4.320 -0.000 0.000 0.219 36 A C 2.141 179.613 177.584 -0.186 0.000 1.176 36 A CA 1.811 53.790 52.037 -0.097 0.000 0.631 36 A CB -0.517 18.429 19.000 -0.091 0.000 0.814 36 A HN 0.523 nan 8.150 nan 0.000 0.446 37 L N -3.796 117.244 121.223 -0.306 0.000 2.357 37 L HA 0.108 4.448 4.340 -0.000 0.000 0.211 37 L C 1.059 177.472 176.870 -0.762 0.000 1.075 37 L CA 0.572 55.009 54.840 -0.672 0.000 0.830 37 L CB 0.161 41.543 42.059 -1.128 0.000 0.996 37 L HN 0.465 nan 8.230 nan 0.000 0.467 38 Y N -2.097 118.189 120.300 -0.023 0.000 2.767 38 Y HA 0.259 4.809 4.550 -0.000 0.000 0.254 38 Y C 1.856 177.775 175.900 0.032 0.000 1.133 38 Y CA -0.775 57.334 58.100 0.015 0.000 1.225 38 Y CB -0.116 38.350 38.460 0.011 0.000 1.312 38 Y HN -0.110 nan 8.280 nan 0.000 0.560 39 R N 1.153 121.713 120.500 0.101 0.000 2.112 39 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 39 R C 0.989 177.335 176.300 0.077 0.000 1.137 39 R CA 2.639 58.786 56.100 0.078 0.000 0.944 39 R CB -0.065 30.255 30.300 0.033 0.000 0.857 39 R HN 0.277 nan 8.270 nan 0.000 0.435 40 D N -0.192 120.244 120.400 0.060 0.000 2.097 40 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 40 D C 1.775 178.105 176.300 0.050 0.000 0.989 40 D CA 1.568 55.593 54.000 0.042 0.000 0.827 40 D CB -0.396 40.417 40.800 0.023 0.000 0.966 40 D HN 0.416 nan 8.370 nan 0.000 0.456 41 A N 0.825 123.696 122.820 0.086 0.000 1.933 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 41 A C 2.412 180.041 177.584 0.075 0.000 1.175 41 A CA 0.923 52.990 52.037 0.051 0.000 0.628 41 A CB -0.784 18.268 19.000 0.088 0.000 0.814 41 A HN 0.208 nan 8.150 nan 0.000 0.444 42 L N -0.840 120.477 121.223 0.157 0.000 2.141 42 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 42 L C 2.113 179.030 176.870 0.078 0.000 1.094 42 L CA 1.338 56.264 54.840 0.144 0.000 0.763 42 L CB -0.424 41.721 42.059 0.144 0.000 0.908 42 L HN 0.468 nan 8.230 nan 0.000 0.437 43 E N -0.498 119.736 120.200 0.058 0.000 2.479 43 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 43 E C 0.886 177.495 176.600 0.015 0.000 1.049 43 E CA -0.037 56.384 56.400 0.035 0.000 0.870 43 E CB 0.304 30.022 29.700 0.030 0.000 0.944 43 E HN 0.360 nan 8.360 nan 0.000 0.492 44 S N 1.650 117.352 115.700 0.003 0.000 2.592 44 S HA 0.147 4.617 4.470 -0.000 0.000 0.271 44 S C -1.466 173.112 174.600 -0.036 0.000 1.326 44 S CA -1.259 56.928 58.200 -0.022 0.000 1.024 44 S CB 0.972 64.149 63.200 -0.039 0.000 0.921 44 S HN -0.124 nan 8.310 nan 0.000 0.527 45 P HA 0.161 nan 4.420 nan 0.000 0.249 45 P C -0.310 176.907 177.300 -0.138 0.000 1.241 45 P CA 0.308 63.364 63.100 -0.073 0.000 0.781 45 P CB -0.002 31.660 31.700 -0.063 0.000 1.088 46 E N 0.014 120.132 120.200 -0.135 0.000 2.204 46 E HA 0.201 4.551 4.350 -0.000 0.000 0.276 46 E C -0.388 176.121 176.600 -0.152 0.000 0.974 46 E CA -0.798 55.484 56.400 -0.197 0.000 0.815 46 E CB 0.868 30.486 29.700 -0.137 0.000 1.119 46 E HN 0.373 nan 8.360 nan 0.000 0.393 47 H N 0.582 119.622 119.070 -0.050 0.000 2.886 47 H HA 0.022 4.577 4.556 -0.000 0.000 0.329 47 H C 0.252 175.520 175.328 -0.101 0.000 1.044 47 H CA -0.577 55.444 56.048 -0.045 0.000 1.456 47 H CB 0.663 30.414 29.762 -0.019 0.000 1.464 47 H HN 0.508 nan 8.280 nan 0.000 0.573 48 C N 1.483 120.739 119.300 -0.073 0.000 2.609 48 C HA 0.143 4.603 4.460 -0.000 0.000 0.305 48 C C 0.778 175.749 174.990 -0.031 0.000 1.319 48 C CA 0.637 59.488 59.018 -0.278 0.000 1.793 48 C CB -0.429 26.724 27.740 -0.979 0.000 2.260 48 C HN 0.931 nan 8.230 nan 0.000 0.535 49 S N -1.395 114.402 115.700 0.161 0.000 2.615 49 S HA 0.339 4.808 4.470 -0.000 0.000 0.268 49 S C -2.863 171.847 174.600 0.183 0.000 1.146 49 S CA -0.548 57.783 58.200 0.218 0.000 0.818 49 S CB 0.699 64.102 63.200 0.339 0.000 1.111 49 S HN -0.195 nan 8.310 nan 0.000 0.465 50 P HA -0.083 nan 4.420 nan 0.000 0.216 50 P C 1.242 178.631 177.300 0.147 0.000 1.150 50 P CA 1.391 64.564 63.100 0.122 0.000 0.837 50 P CB -0.186 31.568 31.700 0.090 0.000 0.786 51 H N -1.770 117.385 119.070 0.141 0.000 2.387 51 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 51 H C 2.096 177.218 175.328 -0.342 0.000 1.099 51 H CA 1.293 57.173 56.048 -0.280 0.000 1.315 51 H CB -0.804 28.779 29.762 -0.298 0.000 1.380 51 H HN 0.395 nan 8.280 nan 0.000 0.513 52 H N -0.002 119.043 119.070 -0.043 0.000 2.326 52 H HA -0.057 4.499 4.556 -0.001 0.000 0.301 52 H C 2.125 177.414 175.328 -0.064 0.000 1.081 52 H CA 1.640 57.643 56.048 -0.074 0.000 1.334 52 H CB -0.103 29.642 29.762 -0.028 0.000 1.385 52 H HN 0.288 nan 8.280 nan 0.000 0.504 53 T N 1.126 115.744 114.554 0.106 0.000 2.685 53 T HA -0.194 4.155 4.350 -0.000 0.000 0.268 53 T C 2.287 176.976 174.700 -0.018 0.000 1.034 53 T CA 1.434 63.563 62.100 0.050 0.000 1.149 53 T CB -0.417 68.471 68.868 0.034 0.000 0.860 53 T HN 0.443 nan 8.240 nan 0.000 0.449 54 A N 0.767 123.519 122.820 -0.114 0.000 1.929 54 A HA 0.104 4.424 4.320 -0.000 0.000 0.216 54 A C 2.215 179.637 177.584 -0.269 0.000 1.176 54 A CA 0.865 52.761 52.037 -0.236 0.000 0.628 54 A CB -0.680 18.016 19.000 -0.507 0.000 0.816 54 A HN 0.361 nan 8.150 nan 0.000 0.444 55 L N 0.056 121.086 121.223 -0.322 0.000 2.046 55 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 55 L C 2.472 179.331 176.870 -0.018 0.000 1.077 55 L CA 1.842 56.594 54.840 -0.146 0.000 0.747 55 L CB -0.650 41.310 42.059 -0.166 0.000 0.896 55 L HN 0.359 nan 8.230 nan 0.000 0.432 56 R N -1.196 119.304 120.500 0.000 0.000 2.081 56 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 56 R C 2.178 178.517 176.300 0.064 0.000 1.131 56 R CA 1.444 57.572 56.100 0.047 0.000 0.960 56 R CB -0.387 29.947 30.300 0.057 0.000 0.856 56 R HN 0.412 nan 8.270 nan 0.000 0.436 57 Q N 0.342 120.175 119.800 0.055 0.000 2.046 57 Q HA -0.044 4.296 4.340 -0.000 0.000 0.200 57 Q C 2.249 178.340 176.000 0.152 0.000 0.975 57 Q CA 1.770 57.624 55.803 0.085 0.000 0.836 57 Q CB -0.616 28.163 28.738 0.068 0.000 0.896 57 Q HN 0.365 nan 8.270 nan 0.000 0.428 58 A N 1.213 124.136 122.820 0.171 0.000 1.892 58 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 58 A C 2.248 180.041 177.584 0.348 0.000 1.188 58 A CA 1.549 53.792 52.037 0.343 0.000 0.631 58 A CB -0.823 18.332 19.000 0.259 0.000 0.822 58 A HN 0.338 nan 8.150 nan 0.000 0.447 59 I N -0.569 120.128 120.570 0.212 0.000 2.226 59 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 59 I C 2.335 178.557 176.117 0.176 0.000 1.100 59 I CA 1.076 62.489 61.300 0.188 0.000 1.374 59 I CB -0.318 37.755 38.000 0.122 0.000 1.057 59 I HN 0.285 nan 8.210 nan 0.000 0.413 60 L N -0.321 120.981 121.223 0.133 0.000 2.109 60 L HA -0.226 4.113 4.340 -0.000 0.000 0.207 60 L C 2.803 179.715 176.870 0.070 0.000 1.086 60 L CA 0.820 55.715 54.840 0.090 0.000 0.760 60 L CB -0.549 41.551 42.059 0.068 0.000 0.910 60 L HN 0.473 nan 8.230 nan 0.000 0.437 61 C N -0.106 119.260 119.300 0.110 0.000 2.432 61 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 61 C C 2.757 177.665 174.990 -0.137 0.000 1.249 61 C CA 0.364 59.417 59.018 0.058 0.000 1.725 61 C CB -1.029 26.853 27.740 0.236 0.000 2.028 61 C HN 0.777 nan 8.230 nan 0.000 0.477 62 W N 1.472 122.545 121.300 -0.378 0.000 2.318 62 W HA -0.089 4.571 4.660 -0.000 0.000 0.313 62 W C 2.133 178.503 176.519 -0.248 0.000 1.221 62 W CA 1.842 58.882 57.345 -0.509 0.000 1.266 62 W CB -0.981 28.280 29.460 -0.332 0.000 1.150 62 W HN 0.500 nan 8.180 nan 0.000 0.496 63 G N 0.352 109.119 108.800 -0.055 0.000 2.442 63 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.219 63 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.219 63 G C 1.207 175.990 174.900 -0.196 0.000 1.141 63 G CA 1.374 46.411 45.100 -0.105 0.000 0.763 63 G HN 0.267 nan 8.290 nan 0.000 0.554 64 D N 0.277 120.567 120.400 -0.183 0.000 2.162 64 D HA 0.008 4.648 4.640 -0.000 0.000 0.203 64 D C 2.701 178.858 176.300 -0.238 0.000 0.967 64 D CA 0.217 54.118 54.000 -0.165 0.000 0.840 64 D CB -0.030 40.705 40.800 -0.109 0.000 0.972 64 D HN 0.289 nan 8.370 nan 0.000 0.482 65 L N 0.448 121.449 121.223 -0.369 0.000 2.042 65 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 65 L C 2.472 179.061 176.870 -0.469 0.000 1.076 65 L CA 0.916 55.488 54.840 -0.448 0.000 0.749 65 L CB -0.309 41.348 42.059 -0.671 0.000 0.893 65 L HN 0.039 nan 8.230 nan 0.000 0.432 66 M N -1.201 118.038 119.600 -0.602 0.000 2.288 66 M HA -0.076 4.403 4.480 -0.000 0.000 0.266 66 M C 2.357 178.535 176.300 -0.204 0.000 1.072 66 M CA 1.454 56.489 55.300 -0.442 0.000 1.132 66 M CB -1.423 30.902 32.600 -0.458 0.000 1.386 66 M HN 0.201 nan 8.290 nan 0.000 0.432 67 T N 1.709 116.161 114.554 -0.170 0.000 2.708 67 T HA -0.134 4.215 4.350 -0.000 0.000 0.266 67 T C 1.879 176.580 174.700 0.002 0.000 1.037 67 T CA 1.379 63.441 62.100 -0.063 0.000 1.146 67 T CB -0.415 68.412 68.868 -0.068 0.000 0.865 67 T HN 0.299 nan 8.240 nan 0.000 0.435 68 L N 1.332 122.525 121.223 -0.051 0.000 2.072 68 L HA 0.240 4.580 4.340 -0.000 0.000 0.205 68 L C 2.609 179.528 176.870 0.083 0.000 1.079 68 L CA 1.772 56.617 54.840 0.008 0.000 0.752 68 L CB -1.081 40.942 42.059 -0.059 0.000 0.906 68 L HN 0.192 nan 8.230 nan 0.000 0.436 69 A N -0.952 121.860 122.820 -0.014 0.000 1.865 69 A HA -0.235 4.084 4.320 -0.000 0.000 0.217 69 A C 2.299 179.907 177.584 0.041 0.000 1.191 69 A CA 2.607 54.645 52.037 0.002 0.000 0.623 69 A CB -1.411 17.536 19.000 -0.088 0.000 0.826 69 A HN 0.520 nan 8.150 nan 0.000 0.444 70 T N -1.889 112.679 114.554 0.023 0.000 2.708 70 T HA -0.202 4.148 4.350 -0.000 0.000 0.266 70 T C 1.482 176.226 174.700 0.073 0.000 1.037 70 T CA 1.553 63.672 62.100 0.032 0.000 1.146 70 T CB -0.363 68.517 68.868 0.020 0.000 0.865 70 T HN 0.712 nan 8.240 nan 0.000 0.435 71 W N 1.476 122.749 121.300 -0.046 0.000 2.338 71 W HA -0.187 4.473 4.660 0.000 0.000 0.304 71 W C 2.027 178.531 176.519 -0.025 0.000 1.212 71 W CA 0.828 58.153 57.345 -0.034 0.000 1.264 71 W CB -0.508 28.930 29.460 -0.037 0.000 1.142 71 W HN -0.046 nan 8.180 nan 0.000 0.512 72 V N 0.871 120.947 119.914 0.270 0.000 2.223 72 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 72 V C 2.340 178.382 176.094 -0.087 0.000 1.045 72 V CA 2.211 64.580 62.300 0.115 0.000 1.000 72 V CB -1.727 30.211 31.823 0.192 0.000 0.635 72 V HN 0.371 nan 8.190 nan 0.000 0.445 73 G N -1.365 107.415 108.800 -0.033 0.000 2.740 73 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.208 73 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.208 73 G C 1.224 176.060 174.900 -0.106 0.000 1.148 73 G CA 1.263 46.331 45.100 -0.055 0.000 0.795 73 G HN 0.518 nan 8.290 nan 0.000 0.526 74 T N -0.440 113.998 114.554 -0.193 0.000 2.975 74 T HA 0.106 4.456 4.350 -0.000 0.000 0.257 74 T C 1.297 175.810 174.700 -0.312 0.000 1.003 74 T CA -0.211 61.760 62.100 -0.215 0.000 0.932 74 T CB 0.228 68.978 68.868 -0.196 0.000 1.087 74 T HN 0.221 nan 8.240 nan 0.000 0.512 75 N N 1.741 120.168 118.700 -0.455 0.000 2.299 75 N HA 0.258 4.997 4.740 -0.000 0.000 0.246 75 N C -0.519 174.787 175.510 -0.341 0.000 1.254 75 N CA -0.046 52.703 53.050 -0.502 0.000 0.879 75 N CB 1.430 39.342 38.487 -0.958 0.000 1.214 75 N HN 0.441 nan 8.380 nan 0.000 0.510 76 L N -1.380 119.703 121.223 -0.232 0.000 2.362 76 L HA 0.607 4.946 4.340 -0.000 0.000 0.275 76 L C -0.329 176.482 176.870 -0.099 0.000 0.998 76 L CA -0.492 54.267 54.840 -0.135 0.000 0.820 76 L CB 2.426 44.425 42.059 -0.100 0.000 1.270 76 L HN -0.229 nan 8.230 nan 0.000 0.415 77 E N 1.993 122.150 120.200 -0.073 0.000 2.312 77 E HA 0.062 4.412 4.350 -0.000 0.000 0.259 77 E C -0.071 176.505 176.600 -0.040 0.000 1.122 77 E CA -0.486 55.880 56.400 -0.057 0.000 0.922 77 E CB 1.036 30.706 29.700 -0.049 0.000 1.109 77 E HN 0.800 nan 8.360 nan 0.000 0.442 78 D N 0.976 121.356 120.400 -0.033 0.000 2.893 78 D HA -0.261 4.378 4.640 -0.000 0.000 0.426 78 D C -1.251 175.037 176.300 -0.019 0.000 1.026 78 D CA 2.465 56.450 54.000 -0.023 0.000 1.274 78 D CB -1.297 39.492 40.800 -0.018 0.000 1.089 78 D HN 0.385 nan 8.370 nan 0.000 0.470 79 P HA -0.330 nan 4.420 nan 0.000 0.170 79 P C 0.418 177.714 177.300 -0.008 0.000 0.913 79 P CA 3.573 66.665 63.100 -0.013 0.000 0.674 79 P CB -0.553 31.138 31.700 -0.016 0.000 0.452 80 A N -3.762 119.054 122.820 -0.007 0.000 3.380 80 A HA -0.183 4.137 4.320 -0.000 0.000 0.225 80 A C 1.538 179.122 177.584 0.000 0.000 1.323 80 A CA 1.473 53.510 52.037 -0.001 0.000 0.980 80 A CB -2.380 16.620 19.000 0.001 0.000 1.098 80 A HN 0.454 nan 8.150 nan 0.000 0.727 81 S N -0.556 115.141 115.700 -0.005 0.000 2.346 81 S HA 0.229 4.699 4.470 -0.000 0.000 0.204 81 S C 2.363 176.964 174.600 0.001 0.000 1.008 81 S CA 2.223 60.420 58.200 -0.005 0.000 0.925 81 S CB -0.357 62.834 63.200 -0.015 0.000 0.903 81 S HN 2.125 nan 8.310 nan 0.000 0.537 82 R N 0.776 121.271 120.500 -0.008 0.000 2.261 82 R HA -0.290 4.050 4.340 -0.000 0.000 0.252 82 R C 2.140 178.449 176.300 0.015 0.000 1.116 82 R CA 3.988 60.085 56.100 -0.004 0.000 0.942 82 R CB -2.646 27.645 30.300 -0.015 0.000 0.932 82 R HN 0.867 nan 8.270 nan 0.000 0.441 83 D N 1.040 121.449 120.400 0.015 0.000 2.268 83 D HA -0.144 4.496 4.640 -0.000 0.000 0.189 83 D C 1.695 178.019 176.300 0.041 0.000 1.010 83 D CA 2.016 56.032 54.000 0.026 0.000 0.862 83 D CB -0.477 40.336 40.800 0.022 0.000 0.943 83 D HN 0.699 nan 8.370 nan 0.000 0.451 84 L N -0.910 120.336 121.223 0.039 0.000 2.046 84 L HA 0.001 4.341 4.340 -0.000 0.000 0.166 84 L C 2.386 179.305 176.870 0.081 0.000 0.699 84 L CA 1.648 56.522 54.840 0.056 0.000 1.258 84 L CB -0.069 42.011 42.059 0.034 0.000 1.230 84 L HN 0.524 nan 8.230 nan 0.000 0.422 85 V N -2.462 117.516 119.914 0.107 0.000 0.638 85 V HA -0.506 3.613 4.120 -0.000 0.000 0.092 85 V C 1.832 178.017 176.094 0.152 0.000 1.438 85 V CA 2.640 65.025 62.300 0.143 0.000 3.263 85 V CB -2.019 29.853 31.823 0.082 0.000 0.519 85 V HN 0.646 nan 8.190 nan 0.000 0.523 86 V N 0.236 120.205 119.914 0.092 0.000 2.233 86 V HA -0.404 3.716 4.120 -0.000 0.000 0.256 86 V C 2.302 178.451 176.094 0.091 0.000 1.069 86 V CA 3.289 65.634 62.300 0.076 0.000 1.054 86 V CB -1.426 30.433 31.823 0.060 0.000 0.664 86 V HN 0.697 nan 8.190 nan 0.000 0.453 87 S N -1.161 114.601 115.700 0.104 0.000 2.368 87 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 87 S C 1.830 176.509 174.600 0.131 0.000 1.029 87 S CA 1.706 59.969 58.200 0.105 0.000 0.988 87 S CB -0.525 62.735 63.200 0.100 0.000 0.838 87 S HN 0.705 nan 8.310 nan 0.000 0.462 88 Y N 2.965 123.294 120.300 0.048 0.000 2.145 88 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 88 Y C 2.151 178.091 175.900 0.067 0.000 1.145 88 Y CA 0.898 59.028 58.100 0.051 0.000 1.148 88 Y CB -0.842 37.642 38.460 0.041 0.000 0.981 88 Y HN 0.012 nan 8.280 nan 0.000 0.507 89 V N 1.477 121.334 119.914 -0.095 0.000 2.252 89 V HA -0.387 3.733 4.120 -0.000 0.000 0.249 89 V C 2.318 178.385 176.094 -0.046 0.000 1.056 89 V CA 2.398 64.618 62.300 -0.134 0.000 1.022 89 V CB -0.817 31.003 31.823 -0.006 0.000 0.641 89 V HN 0.512 nan 8.190 nan 0.000 0.445 90 N N -0.248 118.471 118.700 0.033 0.000 2.223 90 N HA -0.139 4.600 4.740 -0.000 0.000 0.185 90 N C 1.810 177.349 175.510 0.049 0.000 1.016 90 N CA 1.941 55.038 53.050 0.078 0.000 0.863 90 N CB -0.171 38.367 38.487 0.085 0.000 0.983 90 N HN 0.483 nan 8.380 nan 0.000 0.429 91 T N 0.448 115.005 114.554 0.005 0.000 3.023 91 T HA 0.053 4.403 4.350 -0.000 0.000 0.266 91 T C 1.072 175.755 174.700 -0.027 0.000 1.093 91 T CA 0.846 62.952 62.100 0.010 0.000 1.129 91 T CB 0.177 69.067 68.868 0.036 0.000 0.899 91 T HN 0.297 nan 8.240 nan 0.000 0.491 92 N N -0.420 118.206 118.700 -0.124 0.000 3.261 92 N HA 0.204 4.944 4.740 -0.000 0.000 0.217 92 N C 1.474 176.965 175.510 -0.031 0.000 1.152 92 N CA -0.066 52.902 53.050 -0.136 0.000 1.153 92 N CB -0.445 37.827 38.487 -0.358 0.000 1.474 92 N HN -0.083 nan 8.380 nan 0.000 0.577 93 V N 1.042 120.928 119.914 -0.047 0.000 2.244 93 V HA -0.059 4.061 4.120 -0.000 0.000 0.244 93 V C 2.107 178.431 176.094 0.382 0.000 1.042 93 V CA 2.474 64.882 62.300 0.181 0.000 1.006 93 V CB -1.216 30.694 31.823 0.144 0.000 0.641 93 V HN 0.543 nan 8.190 nan 0.000 0.446 94 G N -0.384 108.644 108.800 0.380 0.000 2.661 94 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.224 94 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.224 94 G C 1.627 176.658 174.900 0.218 0.000 1.114 94 G CA 1.553 46.938 45.100 0.475 0.000 0.751 94 G HN 0.504 nan 8.290 nan 0.000 0.609 95 L N -0.221 121.088 121.223 0.143 0.000 2.156 95 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 95 L C 2.797 179.662 176.870 -0.008 0.000 1.095 95 L CA 1.634 56.508 54.840 0.057 0.000 0.770 95 L CB -0.299 41.794 42.059 0.058 0.000 0.914 95 L HN 0.306 nan 8.230 nan 0.000 0.439 96 K N -0.510 119.928 120.400 0.064 0.000 2.062 96 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 96 K C 1.962 178.487 176.600 -0.124 0.000 1.051 96 K CA 1.415 57.685 56.287 -0.028 0.000 0.941 96 K CB -0.138 32.360 32.500 -0.004 0.000 0.719 96 K HN 0.157 nan 8.250 nan 0.000 0.440 97 F N 1.053 121.007 119.950 0.008 0.000 2.325 97 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 97 F C 2.278 177.963 175.800 -0.193 0.000 1.090 97 F CA 0.804 58.780 58.000 -0.040 0.000 1.392 97 F CB 0.071 39.113 39.000 0.071 0.000 1.053 97 F HN -0.054 nan 8.300 nan 0.000 0.521 98 R N 0.225 120.656 120.500 -0.115 0.000 2.096 98 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 98 R C 2.012 178.085 176.300 -0.379 0.000 1.127 98 R CA 1.683 57.645 56.100 -0.230 0.000 0.968 98 R CB -0.551 29.635 30.300 -0.191 0.000 0.861 98 R HN 0.446 nan 8.270 nan 0.000 0.440 99 Q N 0.178 119.667 119.800 -0.519 0.000 2.123 99 Q HA -0.100 4.240 4.340 -0.000 0.000 0.199 99 Q C 2.091 178.122 176.000 0.052 0.000 0.966 99 Q CA 0.792 56.283 55.803 -0.521 0.000 0.845 99 Q CB -0.131 28.339 28.738 -0.446 0.000 0.907 99 Q HN 0.160 nan 8.270 nan 0.000 0.439 100 L N 0.854 122.084 121.223 0.012 0.000 2.072 100 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 100 L C 1.949 178.919 176.870 0.167 0.000 1.079 100 L CA 1.400 56.276 54.840 0.060 0.000 0.752 100 L CB -0.373 41.564 42.059 -0.203 0.000 0.906 100 L HN 0.170 nan 8.230 nan 0.000 0.436 101 L N -1.818 119.481 121.223 0.128 0.000 1.955 101 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 101 L C 2.439 179.404 176.870 0.159 0.000 1.072 101 L CA 2.126 57.047 54.840 0.134 0.000 0.755 101 L CB -1.058 41.042 42.059 0.067 0.000 0.888 101 L HN 0.515 nan 8.230 nan 0.000 0.432 102 W N 0.550 121.872 121.300 0.037 0.000 2.308 102 W HA -0.351 4.309 4.660 -0.001 0.000 0.301 102 W C 2.452 179.046 176.519 0.125 0.000 1.220 102 W CA 1.865 59.281 57.345 0.118 0.000 1.240 102 W CB -0.362 29.252 29.460 0.257 0.000 1.142 102 W HN 0.134 nan 8.180 nan 0.000 0.521 103 F N 0.301 120.322 119.950 0.119 0.000 2.060 103 F HA -0.233 4.294 4.527 -0.000 0.000 0.295 103 F C 2.743 178.272 175.800 -0.452 0.000 1.120 103 F CA 2.623 60.528 58.000 -0.158 0.000 1.205 103 F CB -1.057 37.977 39.000 0.058 0.000 0.986 103 F HN -0.109 nan 8.300 nan 0.000 0.470 104 H N 0.413 119.288 119.070 -0.324 0.000 2.333 104 H HA -0.060 4.496 4.556 -0.000 0.000 0.302 104 H C 2.561 177.513 175.328 -0.625 0.000 1.075 104 H CA 1.954 57.657 56.048 -0.574 0.000 1.348 104 H CB -0.701 28.871 29.762 -0.316 0.000 1.393 104 H HN 0.331 nan 8.280 nan 0.000 0.509 105 I N 0.695 121.075 120.570 -0.317 0.000 2.113 105 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 105 I C 2.522 178.396 176.117 -0.406 0.000 1.064 105 I CA 1.350 62.464 61.300 -0.309 0.000 1.320 105 I CB -0.363 37.551 38.000 -0.144 0.000 1.028 105 I HN 0.085 nan 8.210 nan 0.000 0.406 106 S N -0.184 115.170 115.700 -0.577 0.000 2.383 106 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 106 S C 2.118 176.474 174.600 -0.407 0.000 1.030 106 S CA 1.522 59.415 58.200 -0.512 0.000 1.002 106 S CB -0.407 62.163 63.200 -1.050 0.000 0.829 106 S HN 0.495 nan 8.310 nan 0.000 0.467 107 C N 1.103 119.985 119.300 -0.698 0.000 2.466 107 C HA 0.117 4.577 4.460 -0.000 0.000 0.278 107 C C 2.475 177.112 174.990 -0.588 0.000 1.288 107 C CA 0.159 58.758 59.018 -0.698 0.000 1.722 107 C CB -1.468 25.563 27.740 -1.180 0.000 2.017 107 C HN 0.526 nan 8.230 nan 0.000 0.488 108 L N 0.450 121.268 121.223 -0.674 0.000 1.989 108 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 108 L C 2.738 179.427 176.870 -0.302 0.000 1.071 108 L CA 1.920 56.433 54.840 -0.546 0.000 0.749 108 L CB -1.203 40.293 42.059 -0.938 0.000 0.890 108 L HN 0.354 nan 8.230 nan 0.000 0.431 109 T N -0.600 113.779 114.554 -0.291 0.000 2.674 109 T HA -0.144 4.205 4.350 -0.000 0.000 0.265 109 T C 1.415 175.765 174.700 -0.585 0.000 1.039 109 T CA 1.634 63.486 62.100 -0.413 0.000 1.150 109 T CB -0.249 68.222 68.868 -0.662 0.000 0.864 109 T HN 0.169 nan 8.240 nan 0.000 0.427 110 F N 0.626 120.476 119.950 -0.167 0.000 2.731 110 F HA 0.459 4.986 4.527 -0.001 0.000 0.298 110 F C 1.457 177.186 175.800 -0.118 0.000 1.106 110 F CA 0.075 57.995 58.000 -0.134 0.000 1.329 110 F CB 0.383 39.288 39.000 -0.158 0.000 1.100 110 F HN 0.345 nan 8.300 nan 0.000 0.592 111 G N 0.730 109.523 108.800 -0.012 0.000 2.712 111 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 111 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 111 G C 0.140 175.021 174.900 -0.032 0.000 1.181 111 G CA -0.477 44.609 45.100 -0.023 0.000 0.762 111 G HN 0.160 nan 8.290 nan 0.000 0.641 112 R N 0.435 120.933 120.500 -0.003 0.000 2.070 112 R HA -0.088 4.251 4.340 -0.000 0.000 0.232 112 R C 2.651 179.008 176.300 0.095 0.000 1.138 112 R CA 2.117 58.247 56.100 0.050 0.000 0.936 112 R CB -0.291 30.131 30.300 0.203 0.000 0.839 112 R HN 0.758 nan 8.270 nan 0.000 0.429 113 E N -0.258 120.004 120.200 0.104 0.000 2.114 113 E HA -0.223 4.126 4.350 -0.000 0.000 0.199 113 E C 1.912 178.571 176.600 0.098 0.000 1.008 113 E CA 2.003 58.465 56.400 0.104 0.000 0.810 113 E CB -0.594 29.158 29.700 0.086 0.000 0.739 113 E HN 0.400 nan 8.360 nan 0.000 0.456 114 T N 1.536 116.137 114.554 0.078 0.000 2.821 114 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 114 T C 2.227 176.978 174.700 0.085 0.000 1.046 114 T CA 1.175 63.317 62.100 0.070 0.000 1.139 114 T CB -0.192 68.711 68.868 0.057 0.000 0.871 114 T HN -0.009 nan 8.240 nan 0.000 0.454 115 V N 1.536 121.492 119.914 0.071 0.000 2.358 115 V HA -0.090 4.029 4.120 -0.000 0.000 0.246 115 V C 2.477 178.739 176.094 0.280 0.000 1.047 115 V CA 1.340 63.712 62.300 0.120 0.000 1.035 115 V CB -0.704 31.100 31.823 -0.032 0.000 0.658 115 V HN 0.434 nan 8.190 nan 0.000 0.452 116 L N -0.169 121.195 121.223 0.235 0.000 2.012 116 L HA -0.241 4.098 4.340 -0.000 0.000 0.210 116 L C 2.602 179.584 176.870 0.187 0.000 1.073 116 L CA 1.960 56.942 54.840 0.236 0.000 0.748 116 L CB -0.795 41.387 42.059 0.205 0.000 0.891 116 L HN 0.386 nan 8.230 nan 0.000 0.431 117 E N -0.820 119.477 120.200 0.161 0.000 2.160 117 E HA -0.282 4.067 4.350 -0.000 0.000 0.195 117 E C 2.011 178.699 176.600 0.148 0.000 0.991 117 E CA 1.590 58.066 56.400 0.128 0.000 0.810 117 E CB -0.240 29.525 29.700 0.109 0.000 0.742 117 E HN 0.537 nan 8.360 nan 0.000 0.466 118 Y N 1.070 121.422 120.300 0.087 0.000 2.263 118 Y HA -0.127 4.422 4.550 -0.000 0.000 0.292 118 Y C 1.903 177.886 175.900 0.138 0.000 1.130 118 Y CA 1.086 59.244 58.100 0.097 0.000 1.179 118 Y CB 0.024 38.539 38.460 0.093 0.000 0.998 118 Y HN -0.075 nan 8.280 nan 0.000 0.532 119 L N -1.099 120.165 121.223 0.068 0.000 2.156 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 119 L C 2.284 179.133 176.870 -0.035 0.000 1.095 119 L CA 0.461 55.284 54.840 -0.028 0.000 0.770 119 L CB -0.452 41.703 42.059 0.160 0.000 0.914 119 L HN 0.153 nan 8.230 nan 0.000 0.439 120 V N -0.834 119.083 119.914 0.005 0.000 2.229 120 V HA -0.267 3.853 4.120 -0.000 0.000 0.243 120 V C 2.523 178.585 176.094 -0.055 0.000 1.042 120 V CA 2.061 64.353 62.300 -0.013 0.000 1.000 120 V CB -0.244 31.589 31.823 0.016 0.000 0.637 120 V HN 0.389 nan 8.190 nan 0.000 0.446 121 S N -0.155 115.519 115.700 -0.043 0.000 2.389 121 S HA -0.305 4.164 4.470 -0.000 0.000 0.231 121 S C 1.781 176.332 174.600 -0.081 0.000 1.052 121 S CA 2.437 60.606 58.200 -0.050 0.000 1.053 121 S CB -0.617 62.568 63.200 -0.025 0.000 0.886 121 S HN 0.558 nan 8.310 nan 0.000 0.456 122 F N 2.148 121.912 119.950 -0.310 0.000 2.234 122 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 122 F C 2.277 177.988 175.800 -0.147 0.000 1.087 122 F CA 0.977 58.798 58.000 -0.299 0.000 1.340 122 F CB -0.838 37.770 39.000 -0.654 0.000 1.031 122 F HN 0.220 nan 8.300 nan 0.000 0.500 123 G N -0.198 108.572 108.800 -0.049 0.000 2.421 123 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 123 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 123 G C 1.763 176.439 174.900 -0.374 0.000 1.171 123 G CA 1.141 46.061 45.100 -0.301 0.000 0.775 123 G HN 0.281 nan 8.290 nan 0.000 0.543 124 V N -0.419 119.349 119.914 -0.243 0.000 2.392 124 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 124 V C 2.228 178.217 176.094 -0.175 0.000 1.059 124 V CA 1.977 64.161 62.300 -0.194 0.000 1.051 124 V CB -0.534 31.221 31.823 -0.113 0.000 0.658 124 V HN 0.638 nan 8.190 nan 0.000 0.455 125 W N 0.248 121.323 121.300 -0.374 0.000 2.413 125 W HA -0.127 4.533 4.660 -0.001 0.000 0.315 125 W C 2.145 178.405 176.519 -0.431 0.000 1.186 125 W CA 1.586 58.679 57.345 -0.418 0.000 1.326 125 W CB -0.270 28.843 29.460 -0.579 0.000 1.153 125 W HN 0.218 nan 8.180 nan 0.000 0.489 126 I N 1.128 121.485 120.570 -0.355 0.000 2.676 126 I HA -0.140 4.030 4.170 -0.000 0.000 0.259 126 I C 2.366 178.277 176.117 -0.343 0.000 1.194 126 I CA 1.386 62.438 61.300 -0.414 0.000 1.473 126 I CB -0.435 37.533 38.000 -0.053 0.000 1.096 126 I HN -0.048 nan 8.210 nan 0.000 0.443 127 R N -0.349 119.957 120.500 -0.324 0.000 2.115 127 R HA 0.016 4.356 4.340 -0.000 0.000 0.226 127 R C 0.453 176.601 176.300 -0.254 0.000 1.100 127 R CA 0.788 56.729 56.100 -0.266 0.000 0.980 127 R CB -0.600 29.508 30.300 -0.321 0.000 0.875 127 R HN 0.309 nan 8.270 nan 0.000 0.445 128 T N 3.788 118.152 114.554 -0.317 0.000 2.822 128 T HA 0.038 4.388 4.350 -0.000 0.000 0.288 128 T C -2.262 172.261 174.700 -0.295 0.000 0.991 128 T CA -0.856 61.066 62.100 -0.296 0.000 1.176 128 T CB 0.698 69.356 68.868 -0.349 0.000 0.951 128 T HN 0.026 nan 8.240 nan 0.000 0.526 129 P HA 0.086 nan 4.420 nan 0.000 0.270 129 P C -1.787 175.380 177.300 -0.222 0.000 1.227 129 P CA -1.371 61.619 63.100 -0.183 0.000 0.788 129 P CB -0.041 31.584 31.700 -0.126 0.000 0.926 130 P HA -0.155 nan 4.420 nan 0.000 0.216 130 P C 1.154 178.362 177.300 -0.154 0.000 1.153 130 P CA 1.839 64.822 63.100 -0.195 0.000 0.848 130 P CB -0.487 31.134 31.700 -0.132 0.000 0.787 131 A N -0.734 122.017 122.820 -0.115 0.000 2.178 131 A HA 0.058 4.378 4.320 -0.000 0.000 0.218 131 A C 1.899 179.427 177.584 -0.093 0.000 1.157 131 A CA 1.819 53.803 52.037 -0.087 0.000 0.689 131 A CB -1.133 17.827 19.000 -0.067 0.000 0.787 131 A HN 0.238 nan 8.150 nan 0.000 0.465 132 A N -1.571 121.173 122.820 -0.126 0.000 2.600 132 A HA 0.361 4.681 4.320 -0.000 0.000 0.252 132 A C 0.819 178.307 177.584 -0.159 0.000 1.200 132 A CA -0.313 51.653 52.037 -0.119 0.000 0.981 132 A CB 0.043 18.977 19.000 -0.111 0.000 1.207 132 A HN 0.337 nan 8.150 nan 0.000 0.577 133 R N 1.684 122.047 120.500 -0.228 0.000 2.401 133 R HA 0.333 4.673 4.340 -0.000 0.000 0.299 133 R C -2.523 173.671 176.300 -0.177 0.000 1.064 133 R CA -1.462 54.423 56.100 -0.357 0.000 1.000 133 R CB 0.221 30.158 30.300 -0.605 0.000 0.973 133 R HN 0.074 nan 8.270 nan 0.000 0.438 134 P HA -0.038 nan 4.420 nan 0.000 0.266 134 P C -2.113 175.341 177.300 0.256 0.000 1.193 134 P CA -0.879 62.295 63.100 0.124 0.000 0.770 134 P CB 0.410 32.248 31.700 0.230 0.000 0.836 135 P HA -0.091 nan 4.420 nan 0.000 0.221 135 P C -0.249 177.195 177.300 0.238 0.000 1.150 135 P CA 1.371 64.579 63.100 0.181 0.000 0.800 135 P CB 0.272 32.028 31.700 0.094 0.000 0.787 136 N N 0.654 119.464 118.700 0.184 0.000 2.437 136 N HA 0.349 5.089 4.740 -0.000 0.000 0.259 136 N C -0.132 175.233 175.510 -0.242 0.000 0.983 136 N CA -0.397 52.670 53.050 0.028 0.000 0.937 136 N CB 1.262 39.743 38.487 -0.010 0.000 1.122 136 N HN 0.018 nan 8.380 nan 0.000 0.499 137 A N 3.798 126.168 122.820 -0.749 0.000 2.531 137 A HA 0.271 4.591 4.320 -0.000 0.000 0.236 137 A C -1.777 175.368 177.584 -0.731 0.000 1.062 137 A CA -0.522 50.457 52.037 -1.763 0.000 0.760 137 A CB -0.415 17.582 19.000 -1.672 0.000 0.995 137 A HN 0.420 nan 8.150 nan 0.000 0.501 138 P HA 0.300 nan 4.420 nan 0.000 0.272 138 P C -0.379 176.983 177.300 0.103 0.000 1.243 138 P CA 0.213 63.232 63.100 -0.135 0.000 0.803 138 P CB 0.253 31.918 31.700 -0.058 0.000 0.974 139 I N -3.240 117.443 120.570 0.188 0.000 2.827 139 I HA 0.502 4.671 4.170 -0.000 0.000 0.298 139 I C -1.254 174.874 176.117 0.018 0.000 1.235 139 I CA -1.540 59.875 61.300 0.193 0.000 1.021 139 I CB 1.880 39.895 38.000 0.025 0.000 1.259 139 I HN 0.042 nan 8.210 nan 0.000 0.427 140 L N 4.710 125.699 121.223 -0.390 0.000 2.350 140 L HA 0.792 5.132 4.340 -0.000 0.000 0.275 140 L C 0.166 176.713 176.870 -0.538 0.000 1.099 140 L CA 1.020 55.471 54.840 -0.649 0.000 0.808 140 L CB 1.216 42.587 42.059 -1.147 0.000 1.149 140 L HN 1.079 nan 8.230 nan 0.000 0.442 141 S N 0.000 115.382 115.700 -0.530 0.000 2.498 141 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 141 S CA 0.000 58.012 58.200 -0.313 0.000 1.107 141 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517