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 3k6q_1_D DATA FIRST_RESID 2 DATA SEQUENCE QTINATEIRN NFSYYIDTVV RDKPIAVKRN RDVLLFFSEQ IIKDLLQDLK DATA SEQUENCE IHAELSKEDG IIIGTIDGFD LVVSGESEQE VIQKLAEDLL EYAQDYXNDF DATA SEQUENCE KLFYNAPNRK THYPYILKVL LSSNIDEVKG YIYAEXV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.960 176.000 -0.067 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 2 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 3 T N -1.023 113.486 114.554 -0.076 0.000 2.930 3 T HA 0.855 5.204 4.350 -0.002 0.000 0.290 3 T C -0.197 174.428 174.700 -0.124 0.000 1.052 3 T CA -0.680 61.351 62.100 -0.114 0.000 1.017 3 T CB 1.298 70.103 68.868 -0.104 0.000 1.137 3 T HN 0.433 nan 8.240 nan 0.000 0.511 4 I N 2.021 122.479 120.570 -0.187 0.000 2.433 4 I HA 0.355 4.524 4.170 -0.002 0.000 0.292 4 I C 0.293 176.291 176.117 -0.198 0.000 1.001 4 I CA -1.124 60.056 61.300 -0.200 0.000 1.119 4 I CB 1.827 39.631 38.000 -0.327 0.000 1.289 4 I HN 0.712 nan 8.210 nan 0.000 0.438 5 N N 3.677 122.298 118.700 -0.131 0.000 2.454 5 N HA 0.040 4.779 4.740 -0.002 0.000 0.254 5 N C 0.922 176.365 175.510 -0.113 0.000 1.228 5 N CA 0.455 53.445 53.050 -0.100 0.000 0.900 5 N CB 1.674 40.129 38.487 -0.054 0.000 1.089 5 N HN 0.841 nan 8.380 nan 0.000 0.449 6 A N 3.433 126.202 122.820 -0.084 0.000 1.940 6 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 6 A C 2.060 179.638 177.584 -0.010 0.000 1.176 6 A CA 2.168 54.173 52.037 -0.053 0.000 0.631 6 A CB -0.852 18.134 19.000 -0.022 0.000 0.814 6 A HN 0.823 nan 8.150 nan 0.000 0.446 7 T N -0.371 114.180 114.554 -0.005 0.000 2.708 7 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 7 T C 1.889 176.617 174.700 0.045 0.000 1.037 7 T CA 1.724 63.836 62.100 0.020 0.000 1.146 7 T CB -0.284 68.591 68.868 0.012 0.000 0.865 7 T HN 0.707 nan 8.240 nan 0.000 0.435 8 E N 1.145 121.362 120.200 0.029 0.000 2.118 8 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 8 E C 1.978 178.662 176.600 0.141 0.000 0.992 8 E CA 1.042 57.489 56.400 0.079 0.000 0.804 8 E CB -0.493 29.234 29.700 0.045 0.000 0.741 8 E HN 0.381 nan 8.360 nan 0.000 0.458 9 I N 0.462 121.026 120.570 -0.010 0.000 2.202 9 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 9 I C 2.658 178.966 176.117 0.317 0.000 1.091 9 I CA 1.331 62.659 61.300 0.047 0.000 1.368 9 I CB -1.014 36.939 38.000 -0.078 0.000 1.058 9 I HN 0.260 nan 8.210 nan 0.000 0.410 10 R N 1.190 121.815 120.500 0.210 0.000 2.096 10 R HA -0.158 4.181 4.340 -0.002 0.000 0.235 10 R C 1.803 178.213 176.300 0.183 0.000 1.127 10 R CA 1.471 57.679 56.100 0.181 0.000 0.968 10 R CB -0.070 30.265 30.300 0.057 0.000 0.861 10 R HN 0.367 nan 8.270 nan 0.000 0.440 11 N N 0.728 119.525 118.700 0.162 0.000 2.453 11 N HA -0.078 4.661 4.740 -0.002 0.000 0.183 11 N C -0.157 175.460 175.510 0.178 0.000 1.041 11 N CA 0.858 53.990 53.050 0.136 0.000 0.900 11 N CB 0.076 38.622 38.487 0.099 0.000 0.961 11 N HN 0.256 nan 8.380 nan 0.000 0.443 12 N N -0.350 118.523 118.700 0.288 0.000 2.622 12 N HA 0.058 4.797 4.740 -0.002 0.000 0.304 12 N C 0.021 175.770 175.510 0.398 0.000 1.844 12 N CA -0.207 53.011 53.050 0.280 0.000 0.886 12 N CB 0.196 38.817 38.487 0.224 0.000 1.366 12 N HN 0.002 nan 8.380 nan 0.000 0.491 13 F N 2.041 122.115 119.950 0.206 0.000 2.102 13 F HA -0.138 4.388 4.527 -0.002 0.000 0.298 13 F C 2.247 178.150 175.800 0.172 0.000 1.105 13 F CA 1.554 59.678 58.000 0.208 0.000 1.239 13 F CB -0.012 39.066 39.000 0.129 0.000 0.991 13 F HN 0.029 nan 8.300 nan 0.000 0.474 14 S N -0.768 115.035 115.700 0.171 0.000 2.370 14 S HA -0.264 4.205 4.470 -0.002 0.000 0.226 14 S C 1.810 176.397 174.600 -0.021 0.000 1.033 14 S CA 1.384 59.602 58.200 0.031 0.000 1.011 14 S CB -0.927 62.324 63.200 0.085 0.000 0.852 14 S HN 0.600 nan 8.310 nan 0.000 0.457 15 Y N 1.109 121.337 120.300 -0.119 0.000 2.165 15 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 15 Y C 1.910 177.628 175.900 -0.304 0.000 1.155 15 Y CA 1.387 59.338 58.100 -0.248 0.000 1.164 15 Y CB -0.550 37.675 38.460 -0.391 0.000 0.978 15 Y HN 0.242 nan 8.280 nan 0.000 0.513 16 Y N -0.474 119.761 120.300 -0.108 0.000 2.337 16 Y HA -0.127 4.422 4.550 -0.001 0.000 0.293 16 Y C 2.395 178.149 175.900 -0.243 0.000 1.123 16 Y CA 1.178 59.161 58.100 -0.195 0.000 1.201 16 Y CB -0.583 37.866 38.460 -0.018 0.000 1.011 16 Y HN 0.102 nan 8.280 nan 0.000 0.545 17 I N -0.150 120.298 120.570 -0.203 0.000 2.127 17 I HA -0.347 3.822 4.170 -0.002 0.000 0.241 17 I C 1.970 177.981 176.117 -0.177 0.000 1.075 17 I CA 1.724 62.880 61.300 -0.239 0.000 1.334 17 I CB -0.368 37.443 38.000 -0.315 0.000 1.040 17 I HN 0.124 nan 8.210 nan 0.000 0.405 18 D N 0.488 120.763 120.400 -0.207 0.000 2.104 18 D HA -0.150 4.489 4.640 -0.002 0.000 0.194 18 D C 2.225 178.393 176.300 -0.220 0.000 0.994 18 D CA 1.603 55.488 54.000 -0.192 0.000 0.830 18 D CB -0.382 40.305 40.800 -0.189 0.000 0.959 18 D HN 0.239 nan 8.370 nan 0.000 0.452 19 T N 0.178 114.523 114.554 -0.348 0.000 2.665 19 T HA -0.137 4.212 4.350 -0.002 0.000 0.268 19 T C 2.160 176.785 174.700 -0.123 0.000 1.035 19 T CA 1.122 63.050 62.100 -0.286 0.000 1.151 19 T CB -0.402 68.254 68.868 -0.353 0.000 0.862 19 T HN -0.021 nan 8.240 nan 0.000 0.438 20 V N 0.878 120.745 119.914 -0.078 0.000 2.358 20 V HA -0.113 4.006 4.120 -0.002 0.000 0.246 20 V C 2.624 178.705 176.094 -0.021 0.000 1.047 20 V CA 1.171 63.457 62.300 -0.022 0.000 1.035 20 V CB -0.561 31.275 31.823 0.021 0.000 0.658 20 V HN 0.313 nan 8.190 nan 0.000 0.452 21 V N -0.131 119.754 119.914 -0.047 0.000 2.307 21 V HA -0.207 3.912 4.120 -0.002 0.000 0.245 21 V C 2.484 178.559 176.094 -0.033 0.000 1.045 21 V CA 2.079 64.357 62.300 -0.037 0.000 1.024 21 V CB -0.648 31.144 31.823 -0.052 0.000 0.651 21 V HN 0.463 nan 8.190 nan 0.000 0.449 22 R N -0.973 119.496 120.500 -0.053 0.000 2.189 22 R HA 0.017 4.356 4.340 -0.002 0.000 0.203 22 R C 1.770 178.051 176.300 -0.033 0.000 1.012 22 R CA 1.129 57.203 56.100 -0.044 0.000 1.015 22 R CB 0.024 30.289 30.300 -0.058 0.000 0.938 22 R HN 0.543 nan 8.270 nan 0.000 0.472 23 D N 0.494 120.872 120.400 -0.038 0.000 3.239 23 D HA 0.031 4.670 4.640 -0.002 0.000 0.265 23 D C -0.387 175.908 176.300 -0.009 0.000 1.442 23 D CA 0.767 54.750 54.000 -0.028 0.000 1.178 23 D CB 0.813 41.585 40.800 -0.047 0.000 1.198 23 D HN 0.055 nan 8.370 nan 0.000 0.366 24 K N -0.266 120.128 120.400 -0.010 0.000 2.587 24 K HA 0.520 4.839 4.320 -0.002 0.000 0.276 24 K C -3.082 173.515 176.600 -0.005 0.000 0.956 24 K CA -1.470 54.821 56.287 0.006 0.000 0.857 24 K CB 2.104 34.605 32.500 0.001 0.000 1.431 24 K HN -0.191 nan 8.250 nan 0.000 0.420 25 P HA 0.209 nan 4.420 nan 0.000 0.272 25 P C -0.474 176.729 177.300 -0.161 0.000 1.230 25 P CA -0.379 62.658 63.100 -0.105 0.000 0.788 25 P CB 0.356 31.989 31.700 -0.111 0.000 0.949 26 I N -2.459 117.956 120.570 -0.259 0.000 2.828 26 I HA 0.854 5.023 4.170 -0.002 0.000 0.302 26 I C -1.146 174.741 176.117 -0.384 0.000 1.101 26 I CA -1.654 59.488 61.300 -0.264 0.000 1.031 26 I CB 2.520 40.376 38.000 -0.240 0.000 1.231 26 I HN 0.223 nan 8.210 nan 0.000 0.427 27 A N 4.574 127.202 122.820 -0.320 0.000 2.304 27 A HA 0.777 5.096 4.320 -0.002 0.000 0.323 27 A C -0.737 176.626 177.584 -0.369 0.000 1.195 27 A CA -0.592 51.253 52.037 -0.320 0.000 0.826 27 A CB 1.384 20.272 19.000 -0.187 0.000 1.184 27 A HN 0.557 nan 8.150 nan 0.000 0.496 28 V N 2.700 122.349 119.914 -0.441 0.000 2.495 28 V HA 0.454 4.573 4.120 -0.002 0.000 0.298 28 V C 0.049 175.996 176.094 -0.245 0.000 1.031 28 V CA -0.641 61.395 62.300 -0.441 0.000 0.871 28 V CB 1.742 33.138 31.823 -0.712 0.000 0.988 28 V HN 0.879 nan 8.190 nan 0.000 0.432 29 K N 4.511 124.804 120.400 -0.178 0.000 2.394 29 K HA 0.501 4.820 4.320 -0.002 0.000 0.260 29 K C -0.568 175.986 176.600 -0.078 0.000 0.967 29 K CA -0.699 55.524 56.287 -0.106 0.000 0.855 29 K CB 1.188 33.636 32.500 -0.087 0.000 1.101 29 K HN 0.688 nan 8.250 nan 0.000 0.433 30 R N 4.372 124.841 120.500 -0.050 0.000 2.343 30 R HA 0.086 4.425 4.340 -0.002 0.000 0.320 30 R C 0.326 176.614 176.300 -0.020 0.000 0.956 30 R CA -0.043 56.040 56.100 -0.028 0.000 0.836 30 R CB 0.600 30.893 30.300 -0.011 0.000 1.151 30 R HN 0.925 nan 8.270 nan 0.000 0.450 31 N N 2.833 121.522 118.700 -0.018 0.000 1.482 31 N HA -0.346 4.393 4.740 -0.002 0.000 0.143 31 N C 0.204 175.705 175.510 -0.015 0.000 0.494 31 N CA 2.864 55.906 53.050 -0.014 0.000 1.128 31 N CB -0.393 38.090 38.487 -0.008 0.000 1.360 31 N HN 0.779 nan 8.380 nan 0.000 0.441 32 R N 0.336 120.830 120.500 -0.011 0.000 2.365 32 R HA 0.199 4.538 4.340 -0.002 0.000 0.223 32 R C -0.657 175.637 176.300 -0.010 0.000 0.899 32 R CA 0.057 56.151 56.100 -0.010 0.000 1.059 32 R CB 0.239 30.536 30.300 -0.004 0.000 1.086 32 R HN 0.453 nan 8.270 nan 0.000 0.522 33 D N 1.309 121.703 120.400 -0.010 0.000 2.210 33 D HA 0.219 4.858 4.640 -0.002 0.000 0.249 33 D C -0.372 175.916 176.300 -0.020 0.000 1.078 33 D CA -0.169 53.827 54.000 -0.007 0.000 0.875 33 D CB 2.850 43.651 40.800 0.000 0.000 1.175 33 D HN -0.253 nan 8.370 nan 0.000 0.440 34 V N 2.736 122.640 119.914 -0.018 0.000 2.459 34 V HA 0.381 4.500 4.120 -0.002 0.000 0.295 34 V C -0.157 175.923 176.094 -0.022 0.000 1.029 34 V CA -0.729 61.548 62.300 -0.039 0.000 0.874 34 V CB 1.529 33.331 31.823 -0.036 0.000 0.985 34 V HN 0.309 nan 8.190 nan 0.000 0.438 35 L N 5.196 126.388 121.223 -0.053 0.000 2.323 35 L HA 0.676 5.015 4.340 -0.002 0.000 0.265 35 L C -0.525 176.293 176.870 -0.086 0.000 1.012 35 L CA -0.358 54.484 54.840 0.004 0.000 0.820 35 L CB 1.772 43.901 42.059 0.116 0.000 1.334 35 L HN 0.406 nan 8.230 nan 0.000 0.427 36 L N 1.770 123.006 121.223 0.022 0.000 2.362 36 L HA 0.571 4.910 4.340 -0.002 0.000 0.275 36 L C -1.314 175.568 176.870 0.020 0.000 0.998 36 L CA -0.394 54.355 54.840 -0.152 0.000 0.820 36 L CB 1.599 43.608 42.059 -0.085 0.000 1.270 36 L HN 0.268 nan 8.230 nan 0.000 0.415 37 F N 2.749 122.388 119.950 -0.517 0.000 2.444 37 F HA 0.607 5.133 4.527 -0.002 0.000 0.342 37 F C -0.307 175.169 175.800 -0.539 0.000 1.121 37 F CA -1.413 56.380 58.000 -0.345 0.000 0.997 37 F CB 1.349 40.226 39.000 -0.205 0.000 1.130 37 F HN 0.131 nan 8.300 nan 0.000 0.454 38 F N 0.219 120.250 119.950 0.135 0.000 2.576 38 F HA 0.439 4.965 4.527 -0.001 0.000 0.313 38 F C 0.320 176.130 175.800 0.017 0.000 1.078 38 F CA -1.239 56.797 58.000 0.060 0.000 0.921 38 F CB 1.938 40.961 39.000 0.039 0.000 1.232 38 F HN 0.390 nan 8.300 nan 0.000 0.459 39 S N 0.567 116.384 115.700 0.196 0.000 2.568 39 S HA 0.015 4.484 4.470 -0.002 0.000 0.282 39 S C 1.102 175.757 174.600 0.092 0.000 1.338 39 S CA -0.196 58.064 58.200 0.099 0.000 1.045 39 S CB 1.075 64.311 63.200 0.059 0.000 0.873 39 S HN 0.909 nan 8.310 nan 0.000 0.516 40 E N 0.988 121.212 120.200 0.040 0.000 2.070 40 E HA -0.299 4.050 4.350 -0.002 0.000 0.197 40 E C 2.094 178.690 176.600 -0.007 0.000 1.004 40 E CA 1.577 57.983 56.400 0.010 0.000 0.805 40 E CB -0.264 29.433 29.700 -0.005 0.000 0.744 40 E HN 0.836 nan 8.360 nan 0.000 0.451 41 Q N 0.480 120.280 119.800 -0.001 0.000 2.096 41 Q HA -0.223 4.116 4.340 -0.002 0.000 0.208 41 Q C 2.176 178.165 176.000 -0.018 0.000 0.993 41 Q CA 1.821 57.617 55.803 -0.010 0.000 0.862 41 Q CB -0.206 28.531 28.738 -0.001 0.000 0.915 41 Q HN 0.390 nan 8.270 nan 0.000 0.416 42 I N 1.087 121.662 120.570 0.007 0.000 2.226 42 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 42 I C 2.481 178.547 176.117 -0.085 0.000 1.100 42 I CA 0.893 62.194 61.300 0.001 0.000 1.374 42 I CB -1.193 36.864 38.000 0.095 0.000 1.057 42 I HN 0.258 nan 8.210 nan 0.000 0.413 43 I N 0.628 121.122 120.570 -0.126 0.000 2.286 43 I HA -0.199 3.970 4.170 -0.002 0.000 0.245 43 I C 2.441 178.457 176.117 -0.168 0.000 1.104 43 I CA 1.051 62.215 61.300 -0.228 0.000 1.397 43 I CB -0.934 36.919 38.000 -0.245 0.000 1.072 43 I HN 0.256 nan 8.210 nan 0.000 0.417 44 K N 0.680 121.009 120.400 -0.118 0.000 2.044 44 K HA -0.223 4.096 4.320 -0.002 0.000 0.210 44 K C 1.646 178.177 176.600 -0.115 0.000 1.049 44 K CA 1.787 58.006 56.287 -0.114 0.000 0.927 44 K CB -0.065 32.389 32.500 -0.076 0.000 0.713 44 K HN 0.281 nan 8.250 nan 0.000 0.443 45 D N 0.827 121.173 120.400 -0.089 0.000 2.144 45 D HA -0.141 4.498 4.640 -0.002 0.000 0.200 45 D C 1.824 178.069 176.300 -0.091 0.000 0.978 45 D CA 0.557 54.512 54.000 -0.075 0.000 0.833 45 D CB -0.187 40.585 40.800 -0.047 0.000 0.961 45 D HN 0.102 nan 8.370 nan 0.000 0.470 46 L N 0.197 121.353 121.223 -0.113 0.000 2.127 46 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 46 L C 1.776 178.563 176.870 -0.138 0.000 1.089 46 L CA 1.124 55.889 54.840 -0.125 0.000 0.757 46 L CB 0.008 41.964 42.059 -0.171 0.000 0.899 46 L HN 0.006 nan 8.230 nan 0.000 0.434 47 L N -0.494 120.628 121.223 -0.168 0.000 2.611 47 L HA -0.016 4.323 4.340 -0.002 0.000 0.229 47 L C 2.306 179.049 176.870 -0.211 0.000 1.137 47 L CA 0.207 54.922 54.840 -0.207 0.000 0.901 47 L CB -0.346 41.562 42.059 -0.252 0.000 1.098 47 L HN 0.472 nan 8.230 nan 0.000 0.456 48 Q N 0.001 119.708 119.800 -0.155 0.000 2.170 48 Q HA -0.215 4.124 4.340 -0.002 0.000 0.203 48 Q C 0.557 176.495 176.000 -0.103 0.000 0.976 48 Q CA 1.703 57.426 55.803 -0.132 0.000 0.858 48 Q CB 0.005 28.695 28.738 -0.080 0.000 0.907 48 Q HN 0.348 nan 8.270 nan 0.000 0.433 49 D N 0.433 120.783 120.400 -0.084 0.000 2.339 49 D HA 0.107 4.747 4.640 -0.002 0.000 0.217 49 D C -0.354 175.923 176.300 -0.039 0.000 1.050 49 D CA -0.073 53.903 54.000 -0.041 0.000 0.856 49 D CB 0.179 40.964 40.800 -0.025 0.000 0.922 49 D HN 0.177 nan 8.370 nan 0.000 0.518 50 L N 1.091 122.248 121.223 -0.109 0.000 2.360 50 L HA 0.214 4.553 4.340 -0.002 0.000 0.276 50 L C -0.146 176.716 176.870 -0.013 0.000 1.121 50 L CA 0.268 55.044 54.840 -0.107 0.000 0.845 50 L CB 0.379 42.271 42.059 -0.278 0.000 1.143 50 L HN -0.324 nan 8.230 nan 0.000 0.452 51 K N 4.678 125.161 120.400 0.139 0.000 2.318 51 K HA 0.644 4.963 4.320 -0.002 0.000 0.249 51 K C -1.173 175.534 176.600 0.179 0.000 0.942 51 K CA -0.260 56.135 56.287 0.181 0.000 0.808 51 K CB 1.876 34.413 32.500 0.062 0.000 1.189 51 K HN 0.484 nan 8.250 nan 0.000 0.428 52 I N 3.095 123.727 120.570 0.104 0.000 2.378 52 I HA 0.260 4.429 4.170 -0.002 0.000 0.291 52 I C -0.410 175.637 176.117 -0.116 0.000 0.992 52 I CA -0.749 60.570 61.300 0.031 0.000 1.154 52 I CB 1.052 39.054 38.000 0.005 0.000 1.315 52 I HN 0.414 nan 8.210 nan 0.000 0.448 53 H N 5.522 124.673 119.070 0.135 0.000 2.519 53 H HA 0.560 5.117 4.556 0.001 0.000 0.316 53 H C -0.394 174.972 175.328 0.063 0.000 1.065 53 H CA -0.582 55.540 56.048 0.124 0.000 1.264 53 H CB 1.780 31.613 29.762 0.118 0.000 1.413 53 H HN 0.647 nan 8.280 nan 0.000 0.465 54 A N 3.975 126.879 122.820 0.140 0.000 2.288 54 A HA 0.336 4.655 4.320 -0.002 0.000 0.320 54 A C 0.033 177.664 177.584 0.079 0.000 1.217 54 A CA -0.785 51.292 52.037 0.068 0.000 0.840 54 A CB 0.716 19.722 19.000 0.010 0.000 1.179 54 A HN 0.735 nan 8.150 nan 0.000 0.504 55 E N 1.660 121.896 120.200 0.059 0.000 2.174 55 E HA 0.451 4.800 4.350 -0.002 0.000 0.282 55 E C -1.429 175.188 176.600 0.028 0.000 0.992 55 E CA -0.490 55.938 56.400 0.046 0.000 0.803 55 E CB 1.411 31.134 29.700 0.038 0.000 1.090 55 E HN 0.417 nan 8.360 nan 0.000 0.396 56 L N 2.199 123.438 121.223 0.025 0.000 2.341 56 L HA 0.334 4.673 4.340 -0.002 0.000 0.278 56 L C -0.213 176.665 176.870 0.013 0.000 1.005 56 L CA -0.261 54.588 54.840 0.015 0.000 0.818 56 L CB 1.950 44.017 42.059 0.013 0.000 1.259 56 L HN 0.362 nan 8.230 nan 0.000 0.418 57 S N 3.426 119.131 115.700 0.008 0.000 2.478 57 S HA 0.583 5.052 4.470 -0.002 0.000 0.312 57 S C -0.724 173.878 174.600 0.004 0.000 1.094 57 S CA -0.686 57.518 58.200 0.007 0.000 1.081 57 S CB 0.703 63.906 63.200 0.006 0.000 1.007 57 S HN 0.564 nan 8.310 nan 0.000 0.475 58 K N 3.248 123.651 120.400 0.004 0.000 2.244 58 K HA 0.455 4.774 4.320 -0.002 0.000 0.260 58 K C -1.135 175.466 176.600 0.002 0.000 0.951 58 K CA -0.393 55.895 56.287 0.002 0.000 0.826 58 K CB 1.087 33.589 32.500 0.003 0.000 1.108 58 K HN 0.770 nan 8.250 nan 0.000 0.433 59 E N 3.848 124.048 120.200 0.001 0.000 2.307 59 E HA 0.095 4.444 4.350 -0.002 0.000 0.280 59 E C -1.276 175.323 176.600 -0.000 0.000 0.900 59 E CA -0.411 55.989 56.400 0.000 0.000 0.790 59 E CB 0.838 30.538 29.700 0.001 0.000 1.261 59 E HN 0.687 nan 8.360 nan 0.000 0.405 60 D N 3.549 123.949 120.400 -0.000 0.000 2.708 60 D HA -0.215 4.424 4.640 -0.002 0.000 0.236 60 D C 0.735 177.034 176.300 -0.001 0.000 1.146 60 D CA 1.768 55.768 54.000 -0.001 0.000 0.662 60 D CB -1.238 39.562 40.800 -0.001 0.000 1.059 60 D HN 1.032 nan 8.370 nan 0.000 0.428 61 G N -1.139 107.660 108.800 -0.001 0.000 2.184 61 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.264 61 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.264 61 G C 0.289 175.187 174.900 -0.003 0.000 0.975 61 G CA 0.442 45.541 45.100 -0.002 0.000 0.642 61 G HN 0.484 nan 8.290 nan 0.000 0.536 62 I N 1.012 121.581 120.570 -0.003 0.000 2.404 62 I HA 0.532 4.701 4.170 -0.002 0.000 0.293 62 I C 0.437 176.552 176.117 -0.003 0.000 0.992 62 I CA -1.333 59.965 61.300 -0.003 0.000 1.149 62 I CB 1.513 39.511 38.000 -0.003 0.000 1.315 62 I HN -0.002 nan 8.210 nan 0.000 0.446 63 I N 6.262 126.829 120.570 -0.004 0.000 2.354 63 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 63 I C -0.272 175.842 176.117 -0.005 0.000 0.989 63 I CA -0.606 60.691 61.300 -0.004 0.000 1.188 63 I CB 1.730 39.727 38.000 -0.005 0.000 1.342 63 I HN 0.204 nan 8.210 nan 0.000 0.457 64 I N 5.024 125.593 120.570 -0.003 0.000 2.359 64 I HA 0.477 4.646 4.170 -0.002 0.000 0.294 64 I C 0.579 176.694 176.117 -0.003 0.000 0.987 64 I CA -0.271 61.026 61.300 -0.004 0.000 1.225 64 I CB 1.321 39.320 38.000 -0.002 0.000 1.366 64 I HN 0.605 nan 8.210 nan 0.000 0.466 65 G N 4.061 112.857 108.800 -0.007 0.000 2.590 65 G HA2 0.686 4.645 3.960 -0.002 0.000 0.310 65 G HA3 0.686 4.645 3.960 -0.002 0.000 0.310 65 G C -0.592 174.304 174.900 -0.007 0.000 1.347 65 G CA -0.332 44.764 45.100 -0.006 0.000 0.963 65 G HN 0.632 nan 8.290 nan 0.000 0.494 66 T N -0.989 113.567 114.554 0.003 0.000 2.916 66 T HA 0.749 5.098 4.350 -0.002 0.000 0.292 66 T C -0.589 174.122 174.700 0.020 0.000 1.055 66 T CA -0.755 61.350 62.100 0.008 0.000 1.009 66 T CB 1.932 70.809 68.868 0.015 0.000 1.118 66 T HN 0.330 nan 8.240 nan 0.000 0.497 67 I N 1.707 122.295 120.570 0.031 0.000 2.418 67 I HA 0.309 4.478 4.170 -0.002 0.000 0.287 67 I C -0.623 175.564 176.117 0.117 0.000 1.008 67 I CA -0.754 60.589 61.300 0.072 0.000 1.104 67 I CB 1.749 39.769 38.000 0.033 0.000 1.264 67 I HN 0.755 nan 8.210 nan 0.000 0.438 68 D N 4.877 125.339 120.400 0.103 0.000 2.371 68 D HA 0.421 5.061 4.640 -0.002 0.000 0.256 68 D C 0.980 177.308 176.300 0.047 0.000 1.193 68 D CA 1.402 55.441 54.000 0.065 0.000 0.881 68 D CB 0.795 41.625 40.800 0.049 0.000 1.143 68 D HN 0.787 nan 8.370 nan 0.000 0.473 69 G N 2.781 111.571 108.800 -0.016 0.000 2.259 69 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.217 69 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.217 69 G C 0.748 175.463 174.900 -0.310 0.000 1.001 69 G CA 0.071 45.082 45.100 -0.147 0.000 0.627 69 G HN 0.487 nan 8.290 nan 0.000 0.501 70 F N 0.753 120.634 119.950 -0.115 0.000 2.706 70 F HA 0.382 4.908 4.527 -0.001 0.000 0.308 70 F C 1.409 177.088 175.800 -0.202 0.000 1.095 70 F CA 0.303 58.157 58.000 -0.244 0.000 1.244 70 F CB 0.665 39.476 39.000 -0.315 0.000 1.063 70 F HN 0.079 nan 8.300 nan 0.000 0.582 71 D N 0.816 121.231 120.400 0.025 0.000 3.077 71 D HA -0.206 4.433 4.640 -0.002 0.000 0.217 71 D C -0.180 176.110 176.300 -0.018 0.000 1.162 71 D CA 0.623 54.619 54.000 -0.006 0.000 0.943 71 D CB -1.130 39.655 40.800 -0.025 0.000 1.122 71 D HN 0.146 nan 8.370 nan 0.000 0.413 72 L N -0.108 121.111 121.223 -0.008 0.000 2.350 72 L HA 0.625 4.964 4.340 -0.002 0.000 0.275 72 L C 0.468 177.328 176.870 -0.017 0.000 1.099 72 L CA -0.594 54.228 54.840 -0.029 0.000 0.808 72 L CB 1.858 43.883 42.059 -0.057 0.000 1.149 72 L HN -0.056 nan 8.230 nan 0.000 0.442 73 V N 4.346 124.249 119.914 -0.019 0.000 2.891 73 V HA 0.711 4.830 4.120 -0.002 0.000 0.304 73 V C -0.905 175.179 176.094 -0.016 0.000 1.171 73 V CA -0.385 61.907 62.300 -0.014 0.000 0.943 73 V CB 2.421 34.240 31.823 -0.007 0.000 1.037 73 V HN 0.549 nan 8.190 nan 0.000 0.427 74 V N 2.845 122.748 119.914 -0.018 0.000 3.181 74 V HA 0.984 5.103 4.120 -0.002 0.000 0.308 74 V C -0.743 175.342 176.094 -0.015 0.000 1.214 74 V CA -0.268 62.021 62.300 -0.019 0.000 1.053 74 V CB 1.934 33.741 31.823 -0.027 0.000 1.069 74 V HN 1.215 nan 8.190 nan 0.000 0.441 75 S N -0.027 115.665 115.700 -0.015 0.000 2.541 75 S HA 0.985 5.454 4.470 -0.002 0.000 0.280 75 S C -0.263 174.328 174.600 -0.014 0.000 1.112 75 S CA 0.363 58.555 58.200 -0.012 0.000 0.925 75 S CB 1.352 64.547 63.200 -0.009 0.000 1.067 75 S HN 2.226 nan 8.310 nan 0.000 0.479 76 G N 1.716 110.508 108.800 -0.013 0.000 2.606 76 G HA2 0.422 4.381 3.960 -0.002 0.000 0.300 76 G HA3 0.422 4.381 3.960 -0.002 0.000 0.300 76 G C -0.717 174.176 174.900 -0.011 0.000 1.360 76 G CA -0.641 44.450 45.100 -0.014 0.000 0.783 76 G HN 0.599 nan 8.290 nan 0.000 0.484 77 E N -0.888 119.305 120.200 -0.011 0.000 2.472 77 E HA 0.202 4.551 4.350 -0.002 0.000 0.196 77 E C 0.704 177.298 176.600 -0.009 0.000 1.033 77 E CA 0.616 57.010 56.400 -0.009 0.000 0.886 77 E CB 0.664 30.359 29.700 -0.009 0.000 0.944 77 E HN 0.462 nan 8.360 nan 0.000 0.492 78 S N -0.915 114.778 115.700 -0.012 0.000 2.607 78 S HA 0.211 4.680 4.470 -0.002 0.000 0.273 78 S C 0.566 175.157 174.600 -0.015 0.000 1.148 78 S CA -0.905 57.288 58.200 -0.012 0.000 0.833 78 S CB 2.158 65.350 63.200 -0.013 0.000 1.130 78 S HN 0.047 nan 8.310 nan 0.000 0.470 79 E N 0.294 120.486 120.200 -0.013 0.000 2.118 79 E HA -0.252 4.097 4.350 -0.002 0.000 0.195 79 E C 1.481 178.064 176.600 -0.029 0.000 0.992 79 E CA 1.690 58.080 56.400 -0.015 0.000 0.804 79 E CB -0.162 29.534 29.700 -0.007 0.000 0.741 79 E HN 0.661 nan 8.360 nan 0.000 0.458 80 Q N 0.549 120.332 119.800 -0.030 0.000 2.079 80 Q HA -0.160 4.179 4.340 -0.002 0.000 0.200 80 Q C 1.931 177.904 176.000 -0.045 0.000 0.974 80 Q CA 1.663 57.442 55.803 -0.041 0.000 0.840 80 Q CB -0.178 28.539 28.738 -0.035 0.000 0.898 80 Q HN 0.350 nan 8.270 nan 0.000 0.430 81 E N -0.144 120.035 120.200 -0.036 0.000 2.077 81 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 81 E C 1.790 178.366 176.600 -0.040 0.000 0.989 81 E CA 1.268 57.647 56.400 -0.035 0.000 0.800 81 E CB 0.119 29.804 29.700 -0.026 0.000 0.746 81 E HN 0.180 nan 8.360 nan 0.000 0.452 82 V N 1.315 121.206 119.914 -0.037 0.000 2.295 82 V HA -0.275 3.844 4.120 -0.002 0.000 0.246 82 V C 2.392 178.451 176.094 -0.057 0.000 1.049 82 V CA 1.716 63.993 62.300 -0.040 0.000 1.024 82 V CB -0.374 31.431 31.823 -0.030 0.000 0.648 82 V HN 0.346 nan 8.190 nan 0.000 0.447 83 I N -0.319 120.210 120.570 -0.068 0.000 2.226 83 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 83 I C 2.647 178.697 176.117 -0.111 0.000 1.100 83 I CA 1.798 63.038 61.300 -0.100 0.000 1.374 83 I CB -0.375 37.556 38.000 -0.115 0.000 1.057 83 I HN 0.364 nan 8.210 nan 0.000 0.413 84 Q N 1.630 121.375 119.800 -0.091 0.000 2.077 84 Q HA -0.247 4.092 4.340 -0.002 0.000 0.206 84 Q C 2.079 178.033 176.000 -0.078 0.000 0.989 84 Q CA 1.963 57.714 55.803 -0.086 0.000 0.853 84 Q CB -0.044 28.655 28.738 -0.066 0.000 0.907 84 Q HN 0.334 nan 8.270 nan 0.000 0.418 85 K N -0.396 119.966 120.400 -0.064 0.000 2.097 85 K HA -0.066 4.253 4.320 -0.002 0.000 0.205 85 K C 2.112 178.672 176.600 -0.066 0.000 1.050 85 K CA 1.191 57.446 56.287 -0.054 0.000 0.938 85 K CB -0.110 32.365 32.500 -0.041 0.000 0.718 85 K HN 0.239 nan 8.250 nan 0.000 0.442 86 L N 0.499 121.673 121.223 -0.081 0.000 2.046 86 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 86 L C 2.575 179.369 176.870 -0.126 0.000 1.077 86 L CA 1.101 55.880 54.840 -0.102 0.000 0.747 86 L CB -0.557 41.435 42.059 -0.113 0.000 0.896 86 L HN 0.202 nan 8.230 nan 0.000 0.432 87 A N -0.012 122.725 122.820 -0.140 0.000 1.902 87 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 87 A C 2.155 179.674 177.584 -0.109 0.000 1.181 87 A CA 1.801 53.743 52.037 -0.158 0.000 0.623 87 A CB -0.445 18.448 19.000 -0.178 0.000 0.818 87 A HN 0.459 nan 8.150 nan 0.000 0.443 88 E N -0.264 119.887 120.200 -0.082 0.000 2.051 88 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 88 E C 1.532 178.111 176.600 -0.034 0.000 0.991 88 E CA 1.236 57.605 56.400 -0.052 0.000 0.799 88 E CB -0.229 29.446 29.700 -0.042 0.000 0.748 88 E HN 0.508 nan 8.360 nan 0.000 0.449 89 D N 0.553 120.930 120.400 -0.038 0.000 2.178 89 D HA -0.114 4.526 4.640 -0.002 0.000 0.201 89 D C 1.930 178.232 176.300 0.004 0.000 0.980 89 D CA 0.674 54.665 54.000 -0.015 0.000 0.842 89 D CB -0.076 40.706 40.800 -0.030 0.000 0.948 89 D HN 0.117 nan 8.370 nan 0.000 0.472 90 L N -0.098 121.097 121.223 -0.047 0.000 2.056 90 L HA -0.127 4.212 4.340 -0.002 0.000 0.207 90 L C 2.236 179.109 176.870 0.006 0.000 1.078 90 L CA 0.404 55.217 54.840 -0.045 0.000 0.749 90 L CB -0.193 41.772 42.059 -0.157 0.000 0.901 90 L HN 0.086 nan 8.230 nan 0.000 0.433 91 L N 0.133 121.343 121.223 -0.021 0.000 2.017 91 L HA -0.243 4.096 4.340 -0.002 0.000 0.208 91 L C 2.470 179.348 176.870 0.013 0.000 1.073 91 L CA 1.904 56.736 54.840 -0.014 0.000 0.745 91 L CB -0.629 41.414 42.059 -0.027 0.000 0.894 91 L HN 0.312 nan 8.230 nan 0.000 0.432 92 E N -1.674 118.546 120.200 0.034 0.000 2.085 92 E HA -0.325 4.024 4.350 -0.002 0.000 0.194 92 E C 2.259 178.926 176.600 0.111 0.000 0.994 92 E CA 1.535 57.970 56.400 0.058 0.000 0.801 92 E CB -0.448 29.287 29.700 0.058 0.000 0.743 92 E HN 0.601 nan 8.360 nan 0.000 0.453 93 Y N 0.970 121.272 120.300 0.002 0.000 2.165 93 Y HA -0.189 4.360 4.550 -0.002 0.000 0.286 93 Y C 2.077 177.991 175.900 0.023 0.000 1.155 93 Y CA 1.521 59.641 58.100 0.033 0.000 1.164 93 Y CB -0.868 37.634 38.460 0.071 0.000 0.978 93 Y HN 0.147 nan 8.280 nan 0.000 0.513 94 A N 0.101 122.864 122.820 -0.096 0.000 1.902 94 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 94 A C 2.153 179.679 177.584 -0.096 0.000 1.181 94 A CA 1.982 53.913 52.037 -0.177 0.000 0.623 94 A CB -0.784 18.155 19.000 -0.103 0.000 0.818 94 A HN 0.656 nan 8.150 nan 0.000 0.443 95 Q N -0.474 119.300 119.800 -0.044 0.000 2.084 95 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 95 Q C 1.598 177.574 176.000 -0.039 0.000 0.978 95 Q CA 1.554 57.346 55.803 -0.018 0.000 0.844 95 Q CB -0.214 28.525 28.738 0.002 0.000 0.898 95 Q HN 0.601 nan 8.270 nan 0.000 0.426 96 D N -0.307 120.046 120.400 -0.079 0.000 2.097 96 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 96 D C 0.599 176.619 176.300 -0.467 0.000 0.989 96 D CA 0.813 54.716 54.000 -0.162 0.000 0.827 96 D CB -0.381 40.374 40.800 -0.074 0.000 0.966 96 D HN 0.111 nan 8.370 nan 0.000 0.456 100 D N 0.391 120.888 120.400 0.162 0.000 2.739 100 D HA 0.239 4.878 4.640 -0.002 0.000 0.335 100 D C 0.422 176.890 176.300 0.278 0.000 1.216 100 D CA -0.543 53.600 54.000 0.239 0.000 0.808 100 D CB -0.354 40.631 40.800 0.307 0.000 1.121 100 D HN -0.041 nan 8.370 nan 0.000 0.499 101 F N 1.803 121.817 119.950 0.106 0.000 2.126 101 F HA -0.124 4.403 4.527 -0.001 0.000 0.299 101 F C 2.160 178.012 175.800 0.086 0.000 1.096 101 F CA 1.596 59.653 58.000 0.095 0.000 1.255 101 F CB 0.230 39.270 39.000 0.066 0.000 0.997 101 F HN 0.099 nan 8.300 nan 0.000 0.479 102 K N 0.146 120.654 120.400 0.180 0.000 2.020 102 K HA -0.263 4.056 4.320 -0.002 0.000 0.212 102 K C 2.147 178.728 176.600 -0.031 0.000 1.050 102 K CA 2.008 58.342 56.287 0.077 0.000 0.929 102 K CB -0.692 31.870 32.500 0.102 0.000 0.714 102 K HN 0.359 nan 8.250 nan 0.000 0.443 103 L N 0.509 121.726 121.223 -0.010 0.000 1.989 103 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 103 L C 2.070 178.799 176.870 -0.235 0.000 1.071 103 L CA 1.809 56.586 54.840 -0.106 0.000 0.749 103 L CB -0.637 41.364 42.059 -0.096 0.000 0.890 103 L HN 0.164 nan 8.230 nan 0.000 0.431 104 F N -2.062 117.661 119.950 -0.379 0.000 2.206 104 F HA -0.155 4.371 4.527 -0.002 0.000 0.298 104 F C 2.332 177.742 175.800 -0.650 0.000 1.090 104 F CA 1.629 59.263 58.000 -0.610 0.000 1.323 104 F CB -0.742 37.584 39.000 -1.123 0.000 1.028 104 F HN 0.128 nan 8.300 nan 0.000 0.492 105 Y N 0.965 120.874 120.300 -0.653 0.000 2.242 105 Y HA -0.142 4.408 4.550 0.000 0.000 0.291 105 Y C 1.865 177.617 175.900 -0.248 0.000 1.137 105 Y CA 1.547 59.345 58.100 -0.503 0.000 1.181 105 Y CB -0.404 37.475 38.460 -0.969 0.000 0.989 105 Y HN -0.030 nan 8.280 nan 0.000 0.527 106 N N 0.330 118.940 118.700 -0.150 0.000 2.280 106 N HA 0.166 4.905 4.740 -0.002 0.000 0.192 106 N C 0.128 175.545 175.510 -0.155 0.000 1.109 106 N CA 0.573 53.547 53.050 -0.126 0.000 0.855 106 N CB 0.110 38.574 38.487 -0.038 0.000 0.974 106 N HN 0.183 nan 8.380 nan 0.000 0.482 107 A N 2.086 124.786 122.820 -0.199 0.000 2.386 107 A HA 0.371 4.690 4.320 -0.002 0.000 0.248 107 A C -2.157 175.324 177.584 -0.171 0.000 1.082 107 A CA -0.939 50.982 52.037 -0.193 0.000 0.789 107 A CB -0.221 18.628 19.000 -0.252 0.000 1.025 107 A HN -0.067 nan 8.150 nan 0.000 0.490 108 P HA 0.030 nan 4.420 nan 0.000 0.261 108 P C -0.090 177.120 177.300 -0.150 0.000 1.183 108 P CA 0.726 63.751 63.100 -0.124 0.000 0.761 108 P CB 0.148 31.791 31.700 -0.095 0.000 0.785 109 N N 1.665 120.269 118.700 -0.159 0.000 2.909 109 N HA -0.195 4.544 4.740 -0.002 0.000 0.242 109 N C 0.631 175.919 175.510 -0.370 0.000 0.975 109 N CA 0.973 53.907 53.050 -0.194 0.000 0.921 109 N CB -1.120 37.281 38.487 -0.144 0.000 1.112 109 N HN 0.567 nan 8.380 nan 0.000 0.581 110 R N 0.533 120.821 120.500 -0.354 0.000 2.335 110 R HA 0.182 4.521 4.340 -0.002 0.000 0.210 110 R C 1.912 178.106 176.300 -0.176 0.000 0.892 110 R CA 0.096 55.928 56.100 -0.448 0.000 1.048 110 R CB 0.279 30.494 30.300 -0.142 0.000 1.067 110 R HN 0.193 nan 8.270 nan 0.000 0.524 111 K N 1.184 121.428 120.400 -0.260 0.000 2.063 111 K HA -0.134 4.185 4.320 -0.002 0.000 0.208 111 K C 1.727 178.296 176.600 -0.052 0.000 1.048 111 K CA 2.033 58.098 56.287 -0.370 0.000 0.928 111 K CB -0.009 32.214 32.500 -0.462 0.000 0.713 111 K HN 0.156 nan 8.250 nan 0.000 0.442 112 T N -2.297 112.254 114.554 -0.006 0.000 2.977 112 T HA -0.123 4.226 4.350 -0.002 0.000 0.271 112 T C 1.373 176.301 174.700 0.379 0.000 1.105 112 T CA 1.200 63.392 62.100 0.154 0.000 1.116 112 T CB -0.567 68.371 68.868 0.117 0.000 0.878 112 T HN 0.450 nan 8.240 nan 0.000 0.509 113 H N -1.146 118.077 119.070 0.255 0.000 2.462 113 H HA 0.023 4.577 4.556 -0.003 0.000 0.292 113 H C 1.980 177.509 175.328 0.335 0.000 1.049 113 H CA 1.040 57.310 56.048 0.369 0.000 1.334 113 H CB -0.131 29.881 29.762 0.418 0.000 1.404 113 H HN 0.387 nan 8.280 nan 0.000 0.544 114 Y N 2.236 122.692 120.300 0.260 0.000 2.165 114 Y HA -0.133 4.416 4.550 -0.002 0.000 0.286 114 Y C -0.917 175.033 175.900 0.083 0.000 1.155 114 Y CA 0.911 59.068 58.100 0.095 0.000 1.164 114 Y CB -0.985 37.724 38.460 0.415 0.000 0.978 114 Y HN 0.127 nan 8.280 nan 0.000 0.513 115 P HA -0.177 nan 4.420 nan 0.000 0.216 115 P C 1.022 178.090 177.300 -0.387 0.000 1.150 115 P CA 1.974 64.864 63.100 -0.351 0.000 0.837 115 P CB -0.299 31.238 31.700 -0.272 0.000 0.786 116 Y N -0.917 119.334 120.300 -0.083 0.000 2.163 116 Y HA -0.156 4.393 4.550 -0.002 0.000 0.288 116 Y C 2.356 178.163 175.900 -0.154 0.000 1.136 116 Y CA 0.760 58.832 58.100 -0.047 0.000 1.147 116 Y CB -1.316 37.241 38.460 0.162 0.000 0.987 116 Y HN -0.142 nan 8.280 nan 0.000 0.509 117 I N -0.298 120.224 120.570 -0.081 0.000 2.151 117 I HA -0.277 3.892 4.170 -0.002 0.000 0.243 117 I C 2.352 178.299 176.117 -0.283 0.000 1.080 117 I CA 1.287 62.429 61.300 -0.263 0.000 1.339 117 I CB -1.421 36.251 38.000 -0.547 0.000 1.039 117 I HN 0.278 nan 8.210 nan 0.000 0.409 118 L N 1.064 121.987 121.223 -0.501 0.000 2.017 118 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 118 L C 2.556 179.283 176.870 -0.239 0.000 1.073 118 L CA 2.012 56.599 54.840 -0.421 0.000 0.745 118 L CB -0.916 40.748 42.059 -0.658 0.000 0.894 118 L HN 0.184 nan 8.230 nan 0.000 0.432 119 K N -1.135 119.122 120.400 -0.238 0.000 2.057 119 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 119 K C 1.938 178.503 176.600 -0.057 0.000 1.049 119 K CA 1.753 57.920 56.287 -0.200 0.000 0.931 119 K CB -0.162 32.151 32.500 -0.312 0.000 0.714 119 K HN 0.269 nan 8.250 nan 0.000 0.440 120 V N 1.727 121.649 119.914 0.013 0.000 2.332 120 V HA -0.273 3.846 4.120 -0.002 0.000 0.248 120 V C 2.271 178.374 176.094 0.014 0.000 1.055 120 V CA 1.740 64.085 62.300 0.076 0.000 1.038 120 V CB -0.332 31.506 31.823 0.026 0.000 0.651 120 V HN 0.342 nan 8.190 nan 0.000 0.450 121 L N -1.000 120.203 121.223 -0.034 0.000 2.156 121 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 121 L C 2.229 179.085 176.870 -0.025 0.000 1.095 121 L CA 1.163 55.985 54.840 -0.031 0.000 0.770 121 L CB -0.373 41.662 42.059 -0.039 0.000 0.914 121 L HN 0.298 nan 8.230 nan 0.000 0.439 122 L N -1.107 120.093 121.223 -0.038 0.000 2.376 122 L HA -0.024 4.315 4.340 -0.002 0.000 0.219 122 L C 1.149 178.011 176.870 -0.012 0.000 1.133 122 L CA -0.099 54.719 54.840 -0.036 0.000 0.816 122 L CB -0.371 41.649 42.059 -0.066 0.000 0.933 122 L HN 0.087 nan 8.230 nan 0.000 0.449 123 S N -0.142 115.569 115.700 0.019 0.000 2.552 123 S HA -0.024 4.445 4.470 -0.002 0.000 0.289 123 S C 1.367 175.975 174.600 0.012 0.000 1.304 123 S CA -0.270 57.956 58.200 0.045 0.000 1.063 123 S CB 1.347 64.605 63.200 0.096 0.000 0.848 123 S HN 0.163 nan 8.310 nan 0.000 0.499 124 S N 2.628 118.332 115.700 0.008 0.000 2.489 124 S HA 0.017 4.486 4.470 -0.002 0.000 0.228 124 S C 0.495 175.089 174.600 -0.010 0.000 0.995 124 S CA 0.491 58.689 58.200 -0.003 0.000 0.934 124 S CB -0.406 62.791 63.200 -0.004 0.000 0.771 124 S HN 0.920 nan 8.310 nan 0.000 0.522 125 N N -1.721 116.970 118.700 -0.015 0.000 3.348 125 N HA 0.258 4.997 4.740 -0.002 0.000 0.233 125 N C 0.015 175.498 175.510 -0.046 0.000 1.440 125 N CA -0.777 52.257 53.050 -0.027 0.000 0.887 125 N CB -0.155 38.316 38.487 -0.026 0.000 1.410 125 N HN -0.246 nan 8.380 nan 0.000 0.502 126 I N 0.196 120.732 120.570 -0.057 0.000 2.361 126 I HA -0.159 4.010 4.170 -0.002 0.000 0.251 126 I C 0.734 176.784 176.117 -0.111 0.000 1.133 126 I CA 1.341 62.590 61.300 -0.085 0.000 1.413 126 I CB -0.954 37.001 38.000 -0.076 0.000 1.073 126 I HN 0.619 nan 8.210 nan 0.000 0.424 127 D N 0.916 121.264 120.400 -0.086 0.000 2.149 127 D HA -0.185 4.454 4.640 -0.002 0.000 0.198 127 D C 2.115 178.349 176.300 -0.110 0.000 0.990 127 D CA 1.116 55.060 54.000 -0.092 0.000 0.839 127 D CB -0.070 40.693 40.800 -0.061 0.000 0.948 127 D HN 0.464 nan 8.370 nan 0.000 0.460 128 E N 0.179 120.331 120.200 -0.080 0.000 2.072 128 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 128 E C 2.334 178.830 176.600 -0.174 0.000 0.985 128 E CA 0.545 56.914 56.400 -0.051 0.000 0.801 128 E CB 0.095 29.811 29.700 0.027 0.000 0.750 128 E HN 0.128 nan 8.360 nan 0.000 0.452 129 V N 1.869 121.631 119.914 -0.254 0.000 2.287 129 V HA -0.284 3.835 4.120 -0.002 0.000 0.248 129 V C 2.139 177.755 176.094 -0.797 0.000 1.053 129 V CA 1.909 63.863 62.300 -0.576 0.000 1.027 129 V CB -0.473 31.160 31.823 -0.317 0.000 0.646 129 V HN 0.186 nan 8.190 nan 0.000 0.447 130 K N 0.476 120.608 120.400 -0.447 0.000 2.160 130 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 130 K C 2.162 178.503 176.600 -0.433 0.000 1.047 130 K CA 1.460 57.517 56.287 -0.382 0.000 0.930 130 K CB -0.695 31.664 32.500 -0.234 0.000 0.720 130 K HN 0.581 nan 8.250 nan 0.000 0.450 131 G N 0.737 109.308 108.800 -0.382 0.000 2.470 131 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.220 131 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.220 131 G C 1.016 175.713 174.900 -0.339 0.000 1.121 131 G CA 0.905 45.840 45.100 -0.274 0.000 0.766 131 G HN 0.540 nan 8.290 nan 0.000 0.553 132 Y N -1.196 118.902 120.300 -0.336 0.000 2.660 132 Y HA 0.625 5.173 4.550 -0.002 0.000 0.254 132 Y C 0.193 175.818 175.900 -0.459 0.000 1.176 132 Y CA -1.907 55.956 58.100 -0.393 0.000 1.195 132 Y CB -0.368 38.027 38.460 -0.108 0.000 1.190 132 Y HN -0.071 nan 8.280 nan 0.000 0.535 133 I N 1.943 122.159 120.570 -0.590 0.000 2.315 133 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 133 I C -1.204 174.603 176.117 -0.516 0.000 1.006 133 I CA -0.725 60.325 61.300 -0.416 0.000 1.265 133 I CB 0.600 38.405 38.000 -0.325 0.000 1.387 133 I HN 0.039 nan 8.210 nan 0.000 0.475 134 Y N 4.780 125.026 120.300 -0.089 0.000 2.331 134 Y HA 0.593 5.142 4.550 -0.002 0.000 0.334 134 Y C 0.356 176.268 175.900 0.020 0.000 0.960 134 Y CA -0.886 57.194 58.100 -0.033 0.000 1.130 134 Y CB 1.834 40.277 38.460 -0.029 0.000 1.164 134 Y HN 0.584 nan 8.280 nan 0.000 0.458 135 A N 4.354 127.264 122.820 0.150 0.000 2.320 135 A HA 0.559 4.878 4.320 -0.002 0.000 0.287 135 A C 0.007 177.662 177.584 0.118 0.000 1.181 135 A CA -0.541 51.554 52.037 0.097 0.000 0.831 135 A CB 0.196 19.224 19.000 0.046 0.000 1.102 135 A HN 0.751 nan 8.150 nan 0.000 0.513 138 V N 0.000 119.924 119.914 0.017 0.000 2.409 138 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 138 V CA 0.000 62.308 62.300 0.013 0.000 1.235 138 V CB 0.000 31.831 31.823 0.013 0.000 1.184 138 V HN 0.000 nan 8.190 nan 0.000 0.556