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 2v1o_1_F DATA FIRST_RESID 14 DATA SEQUENCE AMRIMRPDDA NVAGNVHGGT ILKMIEEAGA IISTRHCNSQ NGERCVAALA DATA SEQUENCE RVERTDFLSP MCIGEVAHVS AEITYTSKHS VEVQVHVMSE NILTGTKKLT DATA SEQUENCE NKATLWYVPL SLKNVDKVLE VPPIVYLRQE QEEEGRKRYE AQKLERME 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.546 177.584 -0.063 0.000 1.274 14 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 14 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 15 M N 2.235 121.766 119.600 -0.115 0.000 2.436 15 M HA 0.724 5.204 4.480 0.000 0.000 0.331 15 M C 0.062 176.282 176.300 -0.133 0.000 1.135 15 M CA -0.481 54.685 55.300 -0.223 0.000 0.987 15 M CB 2.302 34.718 32.600 -0.307 0.000 1.687 15 M HN 0.872 nan 8.290 nan 0.000 0.445 16 R N 2.279 122.704 120.500 -0.124 0.000 2.680 16 R HA 0.608 4.948 4.340 0.000 0.000 0.269 16 R C -1.837 174.430 176.300 -0.056 0.000 1.026 16 R CA -0.859 55.198 56.100 -0.071 0.000 0.889 16 R CB 1.385 31.664 30.300 -0.036 0.000 1.241 16 R HN 0.750 nan 8.270 nan 0.000 0.463 17 I N 2.719 123.268 120.570 -0.036 0.000 2.529 17 I HA 0.154 4.324 4.170 0.000 0.000 0.284 17 I C -0.050 176.064 176.117 -0.005 0.000 1.082 17 I CA -0.580 60.709 61.300 -0.018 0.000 1.406 17 I CB 0.979 38.972 38.000 -0.012 0.000 1.405 17 I HN 0.575 nan 8.210 nan 0.000 0.548 18 M N 7.759 127.361 119.600 0.002 0.000 2.185 18 M HA 0.311 4.791 4.480 0.000 0.000 0.357 18 M C -0.163 176.139 176.300 0.004 0.000 1.260 18 M CA 0.305 55.609 55.300 0.006 0.000 1.124 18 M CB 0.520 33.125 32.600 0.009 0.000 1.600 18 M HN 0.521 nan 8.290 nan 0.000 0.467 19 R N 3.097 123.601 120.500 0.006 0.000 2.828 19 R HA 0.403 4.743 4.340 0.000 0.000 0.264 19 R C -1.697 174.606 176.300 0.005 0.000 1.022 19 R CA -1.722 54.382 56.100 0.006 0.000 1.021 19 R CB 0.339 30.645 30.300 0.009 0.000 1.163 19 R HN 0.285 nan 8.270 nan 0.000 0.494 20 P HA -0.199 nan 4.420 nan 0.000 0.216 20 P C 0.196 177.506 177.300 0.017 0.000 1.154 20 P CA 1.504 64.606 63.100 0.004 0.000 0.865 20 P CB 0.198 31.902 31.700 0.007 0.000 0.789 21 D N -1.626 118.792 120.400 0.029 0.000 2.348 21 D HA -0.087 4.553 4.640 0.000 0.000 0.216 21 D C 1.130 177.481 176.300 0.085 0.000 0.970 21 D CA 0.721 54.753 54.000 0.052 0.000 0.889 21 D CB -0.548 40.275 40.800 0.039 0.000 0.912 21 D HN 0.174 nan 8.370 nan 0.000 0.524 22 D N -0.199 120.238 120.400 0.061 0.000 2.355 22 D HA 0.102 4.742 4.640 0.000 0.000 0.218 22 D C 0.502 176.822 176.300 0.033 0.000 1.004 22 D CA 0.329 54.375 54.000 0.077 0.000 0.880 22 D CB 0.400 41.223 40.800 0.037 0.000 0.911 22 D HN 0.120 nan 8.370 nan 0.000 0.528 23 A N 0.838 123.621 122.820 -0.061 0.000 2.479 23 A HA 0.483 4.804 4.320 0.000 0.000 0.296 23 A C 0.099 177.451 177.584 -0.387 0.000 1.121 23 A CA -0.846 51.001 52.037 -0.318 0.000 0.743 23 A CB 1.504 20.405 19.000 -0.165 0.000 1.323 23 A HN 0.067 nan 8.150 nan 0.000 0.415 24 N N -0.325 118.043 118.700 -0.553 0.000 2.285 24 N HA 0.142 4.882 4.740 0.000 0.000 0.262 24 N C 1.147 176.614 175.510 -0.072 0.000 1.299 24 N CA 0.379 53.303 53.050 -0.210 0.000 0.930 24 N CB -0.427 37.968 38.487 -0.154 0.000 1.157 24 N HN 0.865 nan 8.380 nan 0.000 0.532 25 V N -4.027 115.879 119.914 -0.014 0.000 2.594 25 V HA -0.031 4.089 4.120 0.000 0.000 0.253 25 V C 2.076 178.158 176.094 -0.020 0.000 1.069 25 V CA 1.736 64.032 62.300 -0.007 0.000 1.082 25 V CB -1.768 30.059 31.823 0.007 0.000 0.680 25 V HN 0.759 nan 8.190 nan 0.000 0.469 26 A N 0.203 123.003 122.820 -0.033 0.000 2.167 26 A HA 0.422 4.742 4.320 0.000 0.000 0.214 26 A C 2.151 179.711 177.584 -0.039 0.000 1.151 26 A CA 1.206 53.224 52.037 -0.031 0.000 0.735 26 A CB -0.637 18.344 19.000 -0.031 0.000 0.802 26 A HN 1.646 nan 8.150 nan 0.000 0.467 27 G N -1.002 107.763 108.800 -0.058 0.000 2.159 27 G HA2 -0.227 3.733 3.960 0.000 0.000 0.227 27 G HA3 -0.227 3.733 3.960 0.000 0.000 0.227 27 G C -0.200 174.654 174.900 -0.076 0.000 0.986 27 G CA 0.067 45.133 45.100 -0.057 0.000 0.651 27 G HN 0.621 nan 8.290 nan 0.000 0.523 28 N N -0.082 118.554 118.700 -0.106 0.000 2.438 28 N HA 0.509 5.249 4.740 0.000 0.000 0.282 28 N C 0.303 175.692 175.510 -0.201 0.000 1.037 28 N CA -0.650 52.332 53.050 -0.113 0.000 0.942 28 N CB 2.251 40.688 38.487 -0.083 0.000 1.136 28 N HN 0.075 nan 8.380 nan 0.000 0.481 29 V N 3.075 122.907 119.914 -0.137 0.000 2.599 29 V HA -0.085 4.035 4.120 0.000 0.000 0.300 29 V C 0.611 176.608 176.094 -0.162 0.000 1.034 29 V CA 0.156 62.372 62.300 -0.139 0.000 1.115 29 V CB -0.214 31.591 31.823 -0.030 0.000 0.934 29 V HN 0.656 nan 8.190 nan 0.000 0.485 30 H N 3.678 122.723 119.070 -0.041 0.000 2.732 30 H HA 0.078 4.634 4.556 0.000 0.000 0.351 30 H C 1.396 176.647 175.328 -0.128 0.000 1.090 30 H CA 0.582 56.583 56.048 -0.080 0.000 1.431 30 H CB 0.954 30.680 29.762 -0.059 0.000 1.447 30 H HN 0.799 nan 8.280 nan 0.000 0.582 31 G N 2.362 111.089 108.800 -0.122 0.000 2.469 31 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 31 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 31 G C 1.785 176.595 174.900 -0.149 0.000 1.150 31 G CA 0.809 45.668 45.100 -0.401 0.000 0.763 31 G HN 0.702 nan 8.290 nan 0.000 0.561 32 G N 0.029 108.799 108.800 -0.050 0.000 2.442 32 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 32 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 32 G C 1.840 176.766 174.900 0.043 0.000 1.141 32 G CA 1.752 46.849 45.100 -0.005 0.000 0.763 32 G HN 0.400 nan 8.290 nan 0.000 0.554 33 T N 1.623 116.220 114.554 0.071 0.000 2.708 33 T HA -0.076 4.274 4.350 0.000 0.000 0.266 33 T C 2.353 177.109 174.700 0.094 0.000 1.037 33 T CA 0.939 63.088 62.100 0.082 0.000 1.146 33 T CB -0.080 68.846 68.868 0.097 0.000 0.865 33 T HN 0.100 nan 8.240 nan 0.000 0.435 34 I N 1.082 121.725 120.570 0.122 0.000 2.252 34 I HA -0.063 4.107 4.170 0.000 0.000 0.245 34 I C 2.387 178.625 176.117 0.202 0.000 1.102 34 I CA 1.180 62.593 61.300 0.188 0.000 1.385 34 I CB -1.321 36.872 38.000 0.321 0.000 1.064 34 I HN 0.268 nan 8.210 nan 0.000 0.414 35 L N 0.526 121.876 121.223 0.211 0.000 2.042 35 L HA -0.254 4.086 4.340 0.000 0.000 0.210 35 L C 2.654 179.601 176.870 0.127 0.000 1.076 35 L CA 1.532 56.487 54.840 0.193 0.000 0.749 35 L CB -0.586 41.573 42.059 0.167 0.000 0.893 35 L HN 0.246 nan 8.230 nan 0.000 0.432 36 K N 0.047 120.506 120.400 0.099 0.000 2.057 36 K HA -0.187 4.133 4.320 0.000 0.000 0.207 36 K C 2.195 178.843 176.600 0.080 0.000 1.049 36 K CA 1.452 57.786 56.287 0.079 0.000 0.931 36 K CB -0.030 32.505 32.500 0.060 0.000 0.714 36 K HN 0.189 nan 8.250 nan 0.000 0.440 37 M N 0.290 119.939 119.600 0.082 0.000 2.132 37 M HA -0.130 4.350 4.480 0.000 0.000 0.263 37 M C 2.112 178.457 176.300 0.075 0.000 1.065 37 M CA 1.415 56.757 55.300 0.070 0.000 1.122 37 M CB -0.209 32.431 32.600 0.068 0.000 1.365 37 M HN 0.153 nan 8.290 nan 0.000 0.411 38 I N -0.130 120.496 120.570 0.094 0.000 2.163 38 I HA -0.295 3.875 4.170 0.000 0.000 0.243 38 I C 2.687 178.869 176.117 0.108 0.000 1.085 38 I CA 1.267 62.621 61.300 0.091 0.000 1.347 38 I CB -0.483 37.578 38.000 0.101 0.000 1.044 38 I HN 0.337 nan 8.210 nan 0.000 0.408 39 E N 1.102 121.378 120.200 0.126 0.000 2.106 39 E HA -0.232 4.118 4.350 0.000 0.000 0.192 39 E C 1.978 178.675 176.600 0.162 0.000 0.984 39 E CA 1.401 57.906 56.400 0.176 0.000 0.806 39 E CB 0.029 29.815 29.700 0.144 0.000 0.750 39 E HN 0.526 nan 8.360 nan 0.000 0.458 40 E N 0.180 120.439 120.200 0.098 0.000 2.085 40 E HA -0.190 4.160 4.350 0.000 0.000 0.194 40 E C 2.025 178.641 176.600 0.026 0.000 0.994 40 E CA 1.267 57.703 56.400 0.059 0.000 0.801 40 E CB -0.146 29.580 29.700 0.043 0.000 0.743 40 E HN 0.292 nan 8.360 nan 0.000 0.453 41 A N 0.980 123.816 122.820 0.026 0.000 1.898 41 A HA -0.081 4.239 4.320 0.000 0.000 0.216 41 A C 2.441 179.996 177.584 -0.049 0.000 1.181 41 A CA 1.638 53.670 52.037 -0.008 0.000 0.620 41 A CB -1.136 17.866 19.000 0.003 0.000 0.819 41 A HN 0.368 nan 8.150 nan 0.000 0.442 42 G N -0.461 108.337 108.800 -0.003 0.000 2.418 42 G HA2 -0.009 3.951 3.960 0.000 0.000 0.217 42 G HA3 -0.009 3.951 3.960 0.000 0.000 0.217 42 G C 1.730 176.303 174.900 -0.545 0.000 1.158 42 G CA 1.494 46.541 45.100 -0.089 0.000 0.771 42 G HN 0.785 nan 8.290 nan 0.000 0.545 43 A N 0.702 123.348 122.820 -0.290 0.000 1.898 43 A HA 0.074 4.394 4.320 0.000 0.000 0.216 43 A C 2.406 179.843 177.584 -0.245 0.000 1.181 43 A CA 1.255 53.102 52.037 -0.316 0.000 0.620 43 A CB -0.339 18.664 19.000 0.004 0.000 0.819 43 A HN 0.373 nan 8.150 nan 0.000 0.442 44 I N -0.661 119.821 120.570 -0.147 0.000 2.142 44 I HA -0.247 3.923 4.170 0.000 0.000 0.240 44 I C 2.439 178.479 176.117 -0.129 0.000 1.078 44 I CA 1.666 62.904 61.300 -0.105 0.000 1.343 44 I CB -0.241 37.720 38.000 -0.065 0.000 1.046 44 I HN 0.390 nan 8.210 nan 0.000 0.405 45 I N 0.390 120.865 120.570 -0.158 0.000 2.315 45 I HA -0.290 3.880 4.170 0.000 0.000 0.248 45 I C 2.726 178.756 176.117 -0.145 0.000 1.117 45 I CA 1.680 62.898 61.300 -0.137 0.000 1.404 45 I CB 0.031 37.948 38.000 -0.139 0.000 1.071 45 I HN 0.335 nan 8.210 nan 0.000 0.419 46 S N -0.931 114.609 115.700 -0.266 0.000 2.357 46 S HA -0.156 4.314 4.470 0.000 0.000 0.221 46 S C 1.931 176.469 174.600 -0.104 0.000 1.031 46 S CA 1.531 59.592 58.200 -0.231 0.000 0.982 46 S CB -0.900 61.987 63.200 -0.521 0.000 0.853 46 S HN 0.383 nan 8.310 nan 0.000 0.458 47 T N 2.205 116.676 114.554 -0.138 0.000 2.708 47 T HA -0.069 4.281 4.350 0.000 0.000 0.266 47 T C 1.934 176.608 174.700 -0.043 0.000 1.037 47 T CA 1.514 63.576 62.100 -0.064 0.000 1.146 47 T CB -0.384 68.449 68.868 -0.058 0.000 0.865 47 T HN 0.435 nan 8.240 nan 0.000 0.435 48 R N -0.171 120.301 120.500 -0.047 0.000 2.096 48 R HA -0.210 4.130 4.340 0.000 0.000 0.240 48 R C 2.397 178.682 176.300 -0.024 0.000 1.139 48 R CA 2.153 58.232 56.100 -0.034 0.000 0.952 48 R CB -0.436 29.845 30.300 -0.032 0.000 0.854 48 R HN 0.535 nan 8.270 nan 0.000 0.436 49 H N -0.458 118.560 119.070 -0.086 0.000 2.353 49 H HA -0.096 4.460 4.556 0.000 0.000 0.300 49 H C 1.906 177.197 175.328 -0.063 0.000 1.090 49 H CA 2.232 58.230 56.048 -0.082 0.000 1.327 49 H CB -0.364 29.337 29.762 -0.101 0.000 1.383 49 H HN 0.273 nan 8.280 nan 0.000 0.508 50 C N 0.779 120.017 119.300 -0.104 0.000 2.456 50 C HA 0.024 4.484 4.460 0.000 0.000 0.279 50 C C 1.835 176.750 174.990 -0.125 0.000 1.427 50 C CA 0.697 59.643 59.018 -0.119 0.000 1.778 50 C CB -0.775 26.967 27.740 0.004 0.000 1.842 50 C HN 0.649 nan 8.230 nan 0.000 0.531 51 N N 0.735 119.369 118.700 -0.110 0.000 2.236 51 N HA -0.018 4.722 4.740 0.000 0.000 0.196 51 N C 1.722 177.167 175.510 -0.108 0.000 1.114 51 N CA 0.715 53.712 53.050 -0.088 0.000 0.859 51 N CB 0.025 38.480 38.487 -0.054 0.000 0.982 51 N HN 0.642 nan 8.380 nan 0.000 0.493 52 S N 0.347 115.947 115.700 -0.167 0.000 2.419 52 S HA -0.060 4.410 4.470 0.000 0.000 0.233 52 S C 1.355 175.880 174.600 -0.124 0.000 1.016 52 S CA 0.835 58.947 58.200 -0.148 0.000 0.974 52 S CB 0.048 63.134 63.200 -0.191 0.000 0.786 52 S HN 0.081 nan 8.310 nan 0.000 0.492 53 Q N 1.328 121.045 119.800 -0.138 0.000 2.201 53 Q HA 0.289 4.629 4.340 0.000 0.000 0.217 53 Q C -0.357 175.601 176.000 -0.069 0.000 0.860 53 Q CA -0.202 55.543 55.803 -0.097 0.000 0.984 53 Q CB -0.407 28.270 28.738 -0.103 0.000 1.095 53 Q HN 0.512 nan 8.270 nan 0.000 0.477 54 N N 1.041 119.702 118.700 -0.065 0.000 2.707 54 N HA -0.184 4.556 4.740 0.000 0.000 0.253 54 N C 0.406 175.893 175.510 -0.038 0.000 0.998 54 N CA 1.131 54.154 53.050 -0.046 0.000 0.751 54 N CB -1.079 37.387 38.487 -0.036 0.000 0.920 54 N HN 0.447 nan 8.380 nan 0.000 0.539 55 G N -0.120 108.654 108.800 -0.043 0.000 2.489 55 G HA2 0.170 4.130 3.960 0.000 0.000 0.271 55 G HA3 0.170 4.130 3.960 0.000 0.000 0.271 55 G C -0.073 174.816 174.900 -0.020 0.000 1.427 55 G CA -0.401 44.681 45.100 -0.030 0.000 1.057 55 G HN 0.393 nan 8.290 nan 0.000 0.532 56 E N 0.239 120.433 120.200 -0.010 0.000 2.558 56 E HA -0.009 4.341 4.350 0.000 0.000 0.255 56 E C 0.209 176.806 176.600 -0.005 0.000 0.968 56 E CA -0.225 56.173 56.400 -0.003 0.000 0.939 56 E CB 0.378 30.081 29.700 0.005 0.000 0.921 56 E HN 0.119 nan 8.360 nan 0.000 0.477 57 R N 3.404 123.901 120.500 -0.005 0.000 2.502 57 R HA 0.053 4.393 4.340 0.000 0.000 0.292 57 R C -0.145 176.156 176.300 0.002 0.000 0.998 57 R CA 0.080 56.177 56.100 -0.005 0.000 1.056 57 R CB -0.543 29.754 30.300 -0.004 0.000 0.939 57 R HN 0.602 nan 8.270 nan 0.000 0.411 58 C N -0.627 118.675 119.300 0.002 0.000 3.291 58 C HA 0.794 5.254 4.460 0.000 0.000 0.316 58 C C -0.430 174.569 174.990 0.015 0.000 1.391 58 C CA -0.980 58.046 59.018 0.014 0.000 1.394 58 C CB 1.585 29.338 27.740 0.022 0.000 1.744 58 C HN 0.446 nan 8.230 nan 0.000 0.461 59 V N 1.431 121.362 119.914 0.029 0.000 2.656 59 V HA 0.764 4.884 4.120 0.000 0.000 0.307 59 V C 0.519 176.652 176.094 0.065 0.000 1.051 59 V CA -0.069 62.251 62.300 0.034 0.000 0.893 59 V CB 1.729 33.573 31.823 0.036 0.000 0.999 59 V HN 1.415 nan 8.190 nan 0.000 0.426 60 A N 3.474 126.336 122.820 0.071 0.000 2.362 60 A HA 0.804 5.124 4.320 0.000 0.000 0.276 60 A C 0.347 178.098 177.584 0.279 0.000 1.153 60 A CA 0.051 52.180 52.037 0.154 0.000 0.813 60 A CB 0.446 19.499 19.000 0.088 0.000 1.081 60 A HN 1.336 nan 8.150 nan 0.000 0.507 61 A N 2.521 125.504 122.820 0.272 0.000 2.301 61 A HA 0.578 4.898 4.320 0.000 0.000 0.312 61 A C -0.144 177.547 177.584 0.179 0.000 1.182 61 A CA -0.569 51.602 52.037 0.224 0.000 0.826 61 A CB 0.362 19.434 19.000 0.119 0.000 1.134 61 A HN 1.309 nan 8.150 nan 0.000 0.501 62 L N 2.728 123.952 121.223 0.001 0.000 2.462 62 L HA 0.425 4.765 4.340 0.000 0.000 0.272 62 L C 0.994 177.771 176.870 -0.156 0.000 1.166 62 L CA 1.161 55.768 54.840 -0.388 0.000 0.880 62 L CB 0.826 42.679 42.059 -0.342 0.000 1.142 62 L HN 0.794 nan 8.230 nan 0.000 0.473 63 A N 5.892 128.632 122.820 -0.134 0.000 2.013 63 A HA 0.321 4.641 4.320 0.000 0.000 0.204 63 A C 0.923 178.505 177.584 -0.003 0.000 1.262 63 A CA 0.133 52.161 52.037 -0.016 0.000 0.800 63 A CB 0.143 19.176 19.000 0.054 0.000 0.909 63 A HN 0.684 nan 8.150 nan 0.000 0.472 64 R N -0.838 119.678 120.500 0.026 0.000 2.604 64 R HA 0.551 4.891 4.340 0.000 0.000 0.270 64 R C -2.389 173.976 176.300 0.107 0.000 1.052 64 R CA -0.342 55.804 56.100 0.077 0.000 0.902 64 R CB 2.022 32.379 30.300 0.095 0.000 1.233 64 R HN 0.013 nan 8.270 nan 0.000 0.455 65 V N 4.018 123.984 119.914 0.087 0.000 2.409 65 V HA 0.394 4.514 4.120 0.000 0.000 0.291 65 V C -0.632 175.532 176.094 0.118 0.000 1.020 65 V CA -0.554 61.806 62.300 0.099 0.000 0.848 65 V CB 1.452 33.317 31.823 0.071 0.000 0.990 65 V HN 0.873 nan 8.190 nan 0.000 0.430 66 E N 4.075 124.362 120.200 0.145 0.000 2.293 66 E HA 0.702 5.052 4.350 0.000 0.000 0.270 66 E C -0.583 176.075 176.600 0.097 0.000 0.879 66 E CA -1.221 55.256 56.400 0.128 0.000 0.756 66 E CB 1.693 31.494 29.700 0.169 0.000 1.208 66 E HN 0.439 nan 8.360 nan 0.000 0.428 67 R N 0.182 120.727 120.500 0.075 0.000 3.251 67 R HA -0.160 4.180 4.340 0.000 0.000 0.249 67 R C -0.600 175.719 176.300 0.031 0.000 0.949 67 R CA 1.207 57.340 56.100 0.055 0.000 0.645 67 R CB -2.126 28.209 30.300 0.057 0.000 1.065 67 R HN 0.774 nan 8.270 nan 0.000 0.452 68 T N -2.065 112.504 114.554 0.025 0.000 2.771 68 T HA 0.436 4.786 4.350 0.000 0.000 0.281 68 T C -0.249 174.401 174.700 -0.084 0.000 0.982 68 T CA -1.009 61.058 62.100 -0.056 0.000 0.978 68 T CB 1.797 70.624 68.868 -0.069 0.000 0.930 68 T HN 0.087 nan 8.240 nan 0.000 0.447 69 D N 2.577 122.865 120.400 -0.186 0.000 2.350 69 D HA 0.388 5.028 4.640 0.000 0.000 0.245 69 D C -0.935 175.175 176.300 -0.316 0.000 1.036 69 D CA -0.309 53.625 54.000 -0.111 0.000 0.848 69 D CB 1.584 42.360 40.800 -0.040 0.000 1.307 69 D HN 0.541 nan 8.370 nan 0.000 0.469 70 F N 1.504 121.468 119.950 0.023 0.000 2.388 70 F HA 0.265 4.792 4.527 0.000 0.000 0.358 70 F C 1.439 177.246 175.800 0.012 0.000 1.122 70 F CA -0.586 57.426 58.000 0.020 0.000 1.056 70 F CB 1.251 40.266 39.000 0.026 0.000 1.155 70 F HN 0.155 nan 8.300 nan 0.000 0.461 71 L N 1.534 122.820 121.223 0.106 0.000 2.408 71 L HA 0.202 4.542 4.340 0.000 0.000 0.215 71 L C 0.442 177.349 176.870 0.060 0.000 1.081 71 L CA 0.198 55.071 54.840 0.054 0.000 0.840 71 L CB -0.032 42.026 42.059 -0.003 0.000 1.002 71 L HN 0.631 nan 8.230 nan 0.000 0.468 72 S N -1.135 114.613 115.700 0.079 0.000 2.547 72 S HA 0.593 5.063 4.470 0.000 0.000 0.270 72 S C -2.954 171.689 174.600 0.072 0.000 1.150 72 S CA -1.145 57.090 58.200 0.058 0.000 0.850 72 S CB 1.772 64.993 63.200 0.034 0.000 1.118 72 S HN -0.177 nan 8.310 nan 0.000 0.461 73 P HA 0.369 nan 4.420 nan 0.000 0.276 73 P C -1.060 176.262 177.300 0.037 0.000 1.244 73 P CA -0.529 62.593 63.100 0.038 0.000 0.801 73 P CB 0.666 32.375 31.700 0.014 0.000 1.006 74 M N 1.165 120.783 119.600 0.031 0.000 2.465 74 M HA 0.428 4.908 4.480 0.000 0.000 0.316 74 M C -1.343 174.959 176.300 0.003 0.000 1.121 74 M CA -0.459 54.858 55.300 0.029 0.000 0.934 74 M CB 1.526 34.156 32.600 0.050 0.000 1.692 74 M HN 0.362 nan 8.290 nan 0.000 0.444 75 C N 3.181 122.484 119.300 0.004 0.000 2.562 75 C HA 0.572 5.032 4.460 0.000 0.000 0.332 75 C C 0.169 175.154 174.990 -0.008 0.000 1.201 75 C CA -1.085 57.928 59.018 -0.010 0.000 1.803 75 C CB 1.235 28.971 27.740 -0.006 0.000 2.328 75 C HN 0.841 nan 8.230 nan 0.000 0.500 76 I N 2.278 122.838 120.570 -0.017 0.000 2.845 76 I HA 0.274 4.444 4.170 0.000 0.000 0.296 76 I C 1.459 177.575 176.117 -0.002 0.000 1.216 76 I CA 2.074 63.367 61.300 -0.011 0.000 1.438 76 I CB -0.094 37.898 38.000 -0.014 0.000 1.342 76 I HN 1.107 nan 8.210 nan 0.000 0.577 77 G N 3.894 112.695 108.800 0.002 0.000 2.217 77 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 77 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 77 G C 0.170 175.077 174.900 0.013 0.000 0.990 77 G CA -0.276 44.827 45.100 0.006 0.000 0.627 77 G HN 0.646 nan 8.290 nan 0.000 0.522 78 E N -0.225 119.985 120.200 0.017 0.000 2.374 78 E HA 0.490 4.840 4.350 0.000 0.000 0.260 78 E C -0.059 176.560 176.600 0.033 0.000 1.101 78 E CA -0.423 55.995 56.400 0.031 0.000 0.907 78 E CB 1.800 31.522 29.700 0.036 0.000 1.014 78 E HN 0.109 nan 8.360 nan 0.000 0.427 79 V N 1.943 121.890 119.914 0.055 0.000 2.370 79 V HA 0.339 4.459 4.120 0.000 0.000 0.279 79 V C -0.041 176.089 176.094 0.059 0.000 1.029 79 V CA -0.669 61.644 62.300 0.021 0.000 0.870 79 V CB 1.166 32.989 31.823 -0.000 0.000 0.984 79 V HN 0.725 nan 8.190 nan 0.000 0.451 80 A N 4.170 126.991 122.820 0.002 0.000 2.362 80 A HA 0.587 4.907 4.320 0.000 0.000 0.276 80 A C -0.430 177.128 177.584 -0.044 0.000 1.153 80 A CA -0.184 51.880 52.037 0.045 0.000 0.813 80 A CB -0.261 18.763 19.000 0.040 0.000 1.081 80 A HN 0.937 nan 8.150 nan 0.000 0.507 81 H N 0.946 120.034 119.070 0.030 0.000 2.541 81 H HA 0.491 5.047 4.556 0.000 0.000 0.316 81 H C -0.667 174.681 175.328 0.034 0.000 1.043 81 H CA -0.301 55.763 56.048 0.027 0.000 1.232 81 H CB 1.476 31.252 29.762 0.024 0.000 1.406 81 H HN 0.330 nan 8.280 nan 0.000 0.469 82 V N 3.507 123.483 119.914 0.104 0.000 2.384 82 V HA 0.394 4.514 4.120 0.000 0.000 0.287 82 V C -0.305 175.822 176.094 0.055 0.000 1.020 82 V CA -0.731 61.614 62.300 0.075 0.000 0.850 82 V CB 1.266 33.117 31.823 0.047 0.000 0.987 82 V HN 0.897 nan 8.190 nan 0.000 0.436 83 S N 3.734 119.461 115.700 0.045 0.000 2.502 83 S HA 0.911 5.382 4.470 0.000 0.000 0.304 83 S C -0.441 174.124 174.600 -0.057 0.000 1.097 83 S CA -0.493 57.709 58.200 0.003 0.000 1.045 83 S CB 1.981 65.191 63.200 0.016 0.000 1.019 83 S HN 1.166 nan 8.310 nan 0.000 0.481 84 A N 2.016 124.793 122.820 -0.071 0.000 2.350 84 A HA 0.842 5.162 4.320 0.000 0.000 0.324 84 A C -0.391 177.115 177.584 -0.129 0.000 1.118 84 A CA -0.679 51.295 52.037 -0.105 0.000 0.783 84 A CB 1.303 20.255 19.000 -0.081 0.000 1.236 84 A HN 0.934 nan 8.150 nan 0.000 0.457 85 E N 2.111 122.213 120.200 -0.162 0.000 2.290 85 E HA 0.462 4.812 4.350 0.000 0.000 0.274 85 E C -1.506 174.987 176.600 -0.179 0.000 0.889 85 E CA -0.563 55.739 56.400 -0.164 0.000 0.760 85 E CB 1.307 30.908 29.700 -0.166 0.000 1.206 85 E HN 0.621 nan 8.360 nan 0.000 0.419 86 I N 4.127 124.575 120.570 -0.203 0.000 2.505 86 I HA 0.036 4.206 4.170 0.000 0.000 0.287 86 I C 1.354 177.337 176.117 -0.224 0.000 1.104 86 I CA 0.435 61.588 61.300 -0.246 0.000 1.387 86 I CB 0.910 38.698 38.000 -0.353 0.000 1.404 86 I HN 0.655 nan 8.210 nan 0.000 0.528 87 T N 2.574 117.031 114.554 -0.162 0.000 2.971 87 T HA 0.156 4.506 4.350 0.000 0.000 0.252 87 T C -0.108 174.682 174.700 0.150 0.000 1.022 87 T CA -0.054 62.021 62.100 -0.041 0.000 0.980 87 T CB 0.132 68.980 68.868 -0.034 0.000 1.044 87 T HN 0.428 nan 8.240 nan 0.000 0.501 88 Y N 1.716 121.949 120.300 -0.111 0.000 2.558 88 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 88 Y C -1.552 174.301 175.900 -0.078 0.000 1.125 88 Y CA -0.972 57.138 58.100 0.016 0.000 1.039 88 Y CB 1.994 40.476 38.460 0.036 0.000 1.331 88 Y HN 0.207 nan 8.280 nan 0.000 0.456 89 T N 1.017 115.187 114.554 -0.640 0.000 2.879 89 T HA 0.671 5.021 4.350 0.000 0.000 0.290 89 T C -0.351 173.965 174.700 -0.640 0.000 0.993 89 T CA -0.342 61.506 62.100 -0.419 0.000 0.975 89 T CB 1.228 69.938 68.868 -0.263 0.000 0.981 89 T HN 0.771 nan 8.240 nan 0.000 0.439 90 S N 2.695 118.230 115.700 -0.274 0.000 2.623 90 S HA 0.418 4.888 4.470 0.000 0.000 0.278 90 S C 1.376 175.853 174.600 -0.204 0.000 1.148 90 S CA -0.847 57.154 58.200 -0.332 0.000 1.028 90 S CB 0.924 63.797 63.200 -0.545 0.000 1.145 90 S HN 0.846 nan 8.310 nan 0.000 0.523 91 K N -0.255 120.024 120.400 -0.202 0.000 2.097 91 K HA -0.094 4.227 4.320 0.000 0.000 0.206 91 K C 0.806 177.118 176.600 -0.480 0.000 1.049 91 K CA 1.410 57.485 56.287 -0.354 0.000 0.933 91 K CB -0.208 32.028 32.500 -0.439 0.000 0.717 91 K HN 0.713 nan 8.250 nan 0.000 0.442 92 H N -1.231 117.885 119.070 0.076 0.000 2.916 92 H HA 0.178 4.734 4.556 0.000 0.000 0.262 92 H C -0.307 175.109 175.328 0.146 0.000 1.178 92 H CA 0.069 56.176 56.048 0.098 0.000 1.090 92 H CB 0.828 30.647 29.762 0.096 0.000 1.657 92 H HN 0.123 nan 8.280 nan 0.000 0.601 93 S N 0.191 116.040 115.700 0.249 0.000 2.595 93 S HA 0.635 5.105 4.470 0.000 0.000 0.281 93 S C -0.643 174.138 174.600 0.302 0.000 1.117 93 S CA -0.688 57.717 58.200 0.341 0.000 0.873 93 S CB 2.855 66.349 63.200 0.491 0.000 1.108 93 S HN -0.083 nan 8.310 nan 0.000 0.477 94 V N 1.668 121.772 119.914 0.317 0.000 2.487 94 V HA 0.525 4.645 4.120 0.000 0.000 0.298 94 V C -0.232 175.845 176.094 -0.028 0.000 1.028 94 V CA -0.583 61.790 62.300 0.122 0.000 0.860 94 V CB 1.381 33.261 31.823 0.095 0.000 0.991 94 V HN 1.008 nan 8.190 nan 0.000 0.427 95 E N 3.630 123.607 120.200 -0.372 0.000 2.146 95 E HA 0.570 4.920 4.350 0.000 0.000 0.282 95 E C -1.486 174.874 176.600 -0.401 0.000 0.989 95 E CA -0.381 55.511 56.400 -0.848 0.000 0.799 95 E CB 1.723 30.688 29.700 -1.226 0.000 1.088 95 E HN 0.520 nan 8.360 nan 0.000 0.397 96 V N 4.930 124.666 119.914 -0.297 0.000 2.448 96 V HA 0.244 4.364 4.120 0.000 0.000 0.295 96 V C -0.289 175.709 176.094 -0.160 0.000 1.025 96 V CA -0.808 61.395 62.300 -0.162 0.000 0.859 96 V CB 1.609 33.415 31.823 -0.029 0.000 0.988 96 V HN 0.718 nan 8.190 nan 0.000 0.431 97 Q N 2.806 122.506 119.800 -0.167 0.000 2.271 97 Q HA 0.692 5.032 4.340 0.000 0.000 0.258 97 Q C -1.201 174.674 176.000 -0.208 0.000 0.936 97 Q CA -0.547 55.157 55.803 -0.166 0.000 0.909 97 Q CB 2.522 31.152 28.738 -0.180 0.000 1.253 97 Q HN 0.605 nan 8.270 nan 0.000 0.440 98 V N 2.928 122.757 119.914 -0.142 0.000 2.540 98 V HA 0.332 4.452 4.120 0.000 0.000 0.302 98 V C -0.811 175.287 176.094 0.008 0.000 1.035 98 V CA -0.962 61.274 62.300 -0.106 0.000 0.873 98 V CB 1.593 33.408 31.823 -0.015 0.000 0.992 98 V HN 0.718 nan 8.190 nan 0.000 0.428 99 H N 2.584 121.639 119.070 -0.025 0.000 2.469 99 H HA 0.691 5.247 4.556 0.000 0.000 0.342 99 H C -0.658 174.668 175.328 -0.003 0.000 1.115 99 H CA -0.858 55.174 56.048 -0.027 0.000 1.204 99 H CB 2.099 31.848 29.762 -0.023 0.000 1.492 99 H HN 0.383 nan 8.280 nan 0.000 0.499 100 V N 4.432 124.417 119.914 0.119 0.000 2.448 100 V HA 0.295 4.415 4.120 0.000 0.000 0.295 100 V C 0.186 176.327 176.094 0.080 0.000 1.025 100 V CA -0.626 61.733 62.300 0.098 0.000 0.859 100 V CB 1.763 33.639 31.823 0.089 0.000 0.988 100 V HN 0.668 nan 8.190 nan 0.000 0.431 101 M N 4.548 124.210 119.600 0.103 0.000 2.311 101 M HA 0.543 5.023 4.480 0.000 0.000 0.325 101 M C 0.016 176.389 176.300 0.120 0.000 1.061 101 M CA -0.349 54.992 55.300 0.068 0.000 0.957 101 M CB 2.002 34.605 32.600 0.005 0.000 1.646 101 M HN 0.782 nan 8.290 nan 0.000 0.434 102 S N 3.366 119.116 115.700 0.083 0.000 2.525 102 S HA 0.464 4.934 4.470 0.000 0.000 0.278 102 S C -0.741 173.909 174.600 0.084 0.000 1.234 102 S CA -0.681 57.581 58.200 0.103 0.000 1.058 102 S CB 1.579 64.821 63.200 0.070 0.000 0.983 102 S HN 0.803 nan 8.310 nan 0.000 0.495 103 E N 2.037 122.317 120.200 0.132 0.000 2.218 103 E HA 0.198 4.548 4.350 0.000 0.000 0.263 103 E C -1.311 175.338 176.600 0.081 0.000 0.879 103 E CA -0.643 55.814 56.400 0.095 0.000 0.762 103 E CB 1.007 30.805 29.700 0.163 0.000 1.166 103 E HN 0.710 nan 8.360 nan 0.000 0.415 104 N N 5.507 124.235 118.700 0.045 0.000 2.406 104 N HA 0.097 4.837 4.740 0.000 0.000 0.251 104 N C 0.925 176.455 175.510 0.034 0.000 1.069 104 N CA -0.141 52.930 53.050 0.035 0.000 0.947 104 N CB 0.653 39.153 38.487 0.021 0.000 1.111 104 N HN 0.665 nan 8.380 nan 0.000 0.497 105 I N 1.260 121.852 120.570 0.037 0.000 3.428 105 I HA 0.003 4.173 4.170 0.000 0.000 0.286 105 I C 0.967 177.097 176.117 0.022 0.000 1.287 105 I CA 0.264 61.585 61.300 0.034 0.000 1.396 105 I CB 0.136 38.160 38.000 0.040 0.000 1.062 105 I HN 0.324 nan 8.210 nan 0.000 0.471 106 L N 1.204 122.438 121.223 0.018 0.000 2.168 106 L HA -0.004 4.337 4.340 0.000 0.000 0.203 106 L C 2.720 179.596 176.870 0.010 0.000 1.078 106 L CA 1.637 56.484 54.840 0.012 0.000 0.780 106 L CB -0.699 41.366 42.059 0.010 0.000 0.939 106 L HN 0.438 nan 8.230 nan 0.000 0.451 107 T N -4.401 110.159 114.554 0.010 0.000 3.037 107 T HA 0.248 4.598 4.350 0.000 0.000 0.252 107 T C 1.520 176.223 174.700 0.006 0.000 1.073 107 T CA 0.644 62.748 62.100 0.007 0.000 1.091 107 T CB 0.819 69.690 68.868 0.006 0.000 0.935 107 T HN 0.423 nan 8.240 nan 0.000 0.488 108 G N 1.147 109.952 108.800 0.009 0.000 2.195 108 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 108 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 108 G C 0.244 175.143 174.900 -0.001 0.000 0.984 108 G CA 0.164 45.267 45.100 0.005 0.000 0.633 108 G HN 0.748 nan 8.290 nan 0.000 0.525 109 T N 1.886 116.441 114.554 0.001 0.000 2.888 109 T HA 0.469 4.819 4.350 0.000 0.000 0.301 109 T C 0.307 175.003 174.700 -0.006 0.000 1.001 109 T CA 0.522 62.620 62.100 -0.003 0.000 1.147 109 T CB 1.100 69.969 68.868 0.001 0.000 0.931 109 T HN 0.438 nan 8.240 nan 0.000 0.541 110 K N 2.734 123.123 120.400 -0.019 0.000 2.316 110 K HA 0.596 4.916 4.320 0.000 0.000 0.251 110 K C -0.541 176.046 176.600 -0.023 0.000 0.934 110 K CA -0.929 55.340 56.287 -0.030 0.000 0.802 110 K CB 2.177 34.636 32.500 -0.068 0.000 1.171 110 K HN 0.411 nan 8.250 nan 0.000 0.426 111 K N 1.704 122.095 120.400 -0.014 0.000 2.464 111 K HA 0.302 4.622 4.320 0.000 0.000 0.253 111 K C -1.401 175.192 176.600 -0.012 0.000 0.933 111 K CA -1.094 55.186 56.287 -0.011 0.000 0.801 111 K CB 1.963 34.465 32.500 0.003 0.000 1.271 111 K HN 0.266 nan 8.250 nan 0.000 0.430 112 L N 2.710 123.916 121.223 -0.028 0.000 2.433 112 L HA 0.117 4.457 4.340 0.000 0.000 0.275 112 L C 0.568 177.426 176.870 -0.020 0.000 1.128 112 L CA 1.089 55.903 54.840 -0.042 0.000 0.875 112 L CB 0.583 42.588 42.059 -0.090 0.000 1.171 112 L HN 0.730 nan 8.230 nan 0.000 0.463 113 T N 3.841 118.398 114.554 0.005 0.000 2.939 113 T HA 0.092 4.442 4.350 0.000 0.000 0.254 113 T C 0.621 175.322 174.700 0.003 0.000 1.041 113 T CA 0.606 62.733 62.100 0.046 0.000 1.142 113 T CB -0.143 68.783 68.868 0.097 0.000 0.874 113 T HN 0.674 nan 8.240 nan 0.000 0.452 114 N N 0.719 119.374 118.700 -0.074 0.000 2.367 114 N HA 0.215 4.955 4.740 0.000 0.000 0.278 114 N C -2.220 173.192 175.510 -0.164 0.000 1.117 114 N CA -0.413 52.492 53.050 -0.241 0.000 0.867 114 N CB 1.849 40.124 38.487 -0.354 0.000 1.649 114 N HN 0.041 nan 8.380 nan 0.000 0.479 115 K N 1.555 121.837 120.400 -0.197 0.000 2.426 115 K HA 0.719 5.039 4.320 0.000 0.000 0.254 115 K C -1.198 175.354 176.600 -0.080 0.000 0.936 115 K CA -0.700 55.564 56.287 -0.039 0.000 0.801 115 K CB 2.067 34.524 32.500 -0.071 0.000 1.139 115 K HN 0.589 nan 8.250 nan 0.000 0.424 116 A N 1.814 124.630 122.820 -0.006 0.000 2.454 116 A HA 0.740 5.060 4.320 0.000 0.000 0.302 116 A C -0.894 176.689 177.584 -0.002 0.000 1.079 116 A CA -0.656 51.362 52.037 -0.031 0.000 0.731 116 A CB 1.715 20.693 19.000 -0.036 0.000 1.299 116 A HN 0.517 nan 8.150 nan 0.000 0.413 117 T N 2.013 116.572 114.554 0.009 0.000 2.824 117 T HA 0.633 4.983 4.350 0.000 0.000 0.282 117 T C -0.742 173.964 174.700 0.010 0.000 0.993 117 T CA -0.161 61.931 62.100 -0.013 0.000 0.967 117 T CB 0.591 69.472 68.868 0.022 0.000 0.960 117 T HN 0.482 nan 8.240 nan 0.000 0.441 118 L N 2.233 123.418 121.223 -0.064 0.000 2.386 118 L HA 0.654 4.994 4.340 0.000 0.000 0.271 118 L C -1.360 175.437 176.870 -0.123 0.000 0.993 118 L CA -0.976 53.852 54.840 -0.019 0.000 0.819 118 L CB 2.185 44.280 42.059 0.060 0.000 1.294 118 L HN 0.611 nan 8.230 nan 0.000 0.414 119 W N 1.453 122.722 121.300 -0.052 0.000 2.529 119 W HA 0.591 5.251 4.660 0.000 0.000 0.321 119 W C -0.713 175.724 176.519 -0.136 0.000 1.047 119 W CA -0.216 57.138 57.345 0.015 0.000 1.216 119 W CB 1.179 30.669 29.460 0.050 0.000 1.357 119 W HN 0.215 nan 8.180 nan 0.000 0.489 120 Y N 1.371 121.823 120.300 0.252 0.000 2.509 120 Y HA 0.704 5.254 4.550 0.000 0.000 0.341 120 Y C -0.233 175.784 175.900 0.195 0.000 1.038 120 Y CA -1.292 56.913 58.100 0.175 0.000 1.089 120 Y CB 1.899 40.418 38.460 0.097 0.000 1.241 120 Y HN -0.039 nan 8.280 nan 0.000 0.468 121 V N 4.052 124.155 119.914 0.315 0.000 2.577 121 V HA 0.384 4.504 4.120 0.000 0.000 0.303 121 V C -2.511 173.699 176.094 0.195 0.000 1.042 121 V CA -2.177 60.265 62.300 0.236 0.000 0.872 121 V CB 2.040 33.971 31.823 0.179 0.000 0.998 121 V HN 0.528 nan 8.190 nan 0.000 0.423 122 P HA 0.336 nan 4.420 nan 0.000 0.276 122 P C -1.087 176.269 177.300 0.094 0.000 1.243 122 P CA -0.052 63.120 63.100 0.120 0.000 0.768 122 P CB 0.961 32.721 31.700 0.101 0.000 0.856 123 L N 2.238 123.507 121.223 0.077 0.000 2.333 123 L HA 0.315 4.655 4.340 0.000 0.000 0.280 123 L C 1.012 177.907 176.870 0.041 0.000 1.004 123 L CA -0.896 53.977 54.840 0.055 0.000 0.820 123 L CB 1.839 43.931 42.059 0.054 0.000 1.247 123 L HN 0.361 nan 8.230 nan 0.000 0.416 124 S N 2.280 117.999 115.700 0.032 0.000 2.558 124 S HA 0.090 4.560 4.470 0.000 0.000 0.291 124 S C 1.139 175.750 174.600 0.020 0.000 1.306 124 S CA -0.227 57.987 58.200 0.023 0.000 1.056 124 S CB 0.497 63.707 63.200 0.018 0.000 0.836 124 S HN 0.577 nan 8.310 nan 0.000 0.504 125 L N 4.260 125.492 121.223 0.016 0.000 2.240 125 L HA 0.030 4.370 4.340 0.000 0.000 0.211 125 L C 2.501 179.377 176.870 0.011 0.000 1.106 125 L CA 0.911 55.759 54.840 0.014 0.000 0.793 125 L CB -0.255 41.810 42.059 0.010 0.000 0.927 125 L HN 0.699 nan 8.230 nan 0.000 0.446 126 K N -0.345 120.061 120.400 0.009 0.000 2.076 126 K HA -0.049 4.271 4.320 0.000 0.000 0.204 126 K C 0.676 177.281 176.600 0.008 0.000 1.051 126 K CA 0.609 56.901 56.287 0.007 0.000 0.949 126 K CB 0.069 32.573 32.500 0.006 0.000 0.726 126 K HN 0.063 nan 8.250 nan 0.000 0.443 127 N N 0.489 119.195 118.700 0.009 0.000 2.623 127 N HA 0.013 4.753 4.740 0.000 0.000 0.256 127 N C 0.415 175.931 175.510 0.011 0.000 1.045 127 N CA -0.275 52.780 53.050 0.008 0.000 0.863 127 N CB 1.558 40.049 38.487 0.006 0.000 1.182 127 N HN -0.099 nan 8.380 nan 0.000 0.523 128 V N -0.193 119.728 119.914 0.012 0.000 2.867 128 V HA 0.008 4.128 4.120 0.000 0.000 0.260 128 V C 0.557 176.660 176.094 0.015 0.000 1.099 128 V CA 1.462 63.771 62.300 0.016 0.000 1.122 128 V CB -0.179 31.654 31.823 0.016 0.000 0.708 128 V HN 0.357 nan 8.190 nan 0.000 0.490 129 D N 0.062 120.467 120.400 0.009 0.000 2.349 129 D HA 0.142 4.782 4.640 0.000 0.000 0.214 129 D C 0.835 177.134 176.300 -0.002 0.000 1.063 129 D CA 0.393 54.395 54.000 0.004 0.000 0.847 129 D CB 0.203 41.004 40.800 0.000 0.000 0.933 129 D HN 0.519 nan 8.370 nan 0.000 0.513 130 K N 1.691 122.092 120.400 0.002 0.000 2.263 130 K HA 0.230 4.550 4.320 0.000 0.000 0.282 130 K C -0.589 176.012 176.600 0.002 0.000 1.089 130 K CA -0.296 55.989 56.287 -0.003 0.000 0.907 130 K CB 0.840 33.342 32.500 0.003 0.000 1.148 130 K HN -0.256 nan 8.250 nan 0.000 0.470 131 V N 6.751 126.651 119.914 -0.023 0.000 2.470 131 V HA 0.079 4.199 4.120 0.000 0.000 0.276 131 V C 0.607 176.712 176.094 0.019 0.000 1.040 131 V CA -0.195 62.096 62.300 -0.016 0.000 1.008 131 V CB 0.407 32.174 31.823 -0.092 0.000 0.990 131 V HN 0.673 nan 8.190 nan 0.000 0.477 132 L N 4.215 125.495 121.223 0.094 0.000 2.431 132 L HA 0.487 4.827 4.340 0.000 0.000 0.260 132 L C 0.627 177.653 176.870 0.260 0.000 1.098 132 L CA -0.703 54.217 54.840 0.133 0.000 0.800 132 L CB 0.815 42.921 42.059 0.078 0.000 1.210 132 L HN 0.574 nan 8.230 nan 0.000 0.465 133 E N 0.470 120.788 120.200 0.196 0.000 2.313 133 E HA 0.220 4.570 4.350 0.000 0.000 0.276 133 E C -1.027 175.596 176.600 0.038 0.000 1.031 133 E CA -0.502 55.959 56.400 0.101 0.000 0.857 133 E CB 1.750 31.464 29.700 0.023 0.000 1.040 133 E HN 0.182 nan 8.360 nan 0.000 0.408 134 V N 5.273 125.191 119.914 0.008 0.000 2.432 134 V HA 0.150 4.270 4.120 0.000 0.000 0.275 134 V C -2.012 174.081 176.094 -0.002 0.000 1.043 134 V CA -1.822 60.496 62.300 0.030 0.000 0.925 134 V CB 0.712 32.581 31.823 0.077 0.000 0.985 134 V HN 0.582 nan 8.190 nan 0.000 0.466 135 P HA 0.162 nan 4.420 nan 0.000 0.267 135 P C -2.570 174.777 177.300 0.079 0.000 1.200 135 P CA -0.751 62.312 63.100 -0.061 0.000 0.772 135 P CB -0.155 31.390 31.700 -0.259 0.000 0.855 136 P HA 0.175 nan 4.420 nan 0.000 0.272 136 P C -0.375 176.930 177.300 0.007 0.000 1.230 136 P CA -0.086 63.012 63.100 -0.003 0.000 0.788 136 P CB 0.295 31.986 31.700 -0.015 0.000 0.949 137 I N -1.478 119.006 120.570 -0.144 0.000 2.707 137 I HA 0.597 4.767 4.170 0.000 0.000 0.309 137 I C -0.340 175.587 176.117 -0.317 0.000 1.001 137 I CA -1.343 59.791 61.300 -0.276 0.000 1.129 137 I CB 1.812 39.489 38.000 -0.537 0.000 1.308 137 I HN 0.015 nan 8.210 nan 0.000 0.466 138 V N 5.327 125.087 119.914 -0.256 0.000 2.432 138 V HA 0.347 4.467 4.120 0.000 0.000 0.275 138 V C -0.966 174.979 176.094 -0.248 0.000 1.043 138 V CA -0.130 62.078 62.300 -0.153 0.000 0.925 138 V CB 0.583 32.368 31.823 -0.063 0.000 0.985 138 V HN 0.586 nan 8.190 nan 0.000 0.466 139 Y N 6.581 126.862 120.300 -0.032 0.000 2.327 139 Y HA 0.342 4.892 4.550 0.000 0.000 0.336 139 Y C 1.004 176.895 175.900 -0.014 0.000 1.035 139 Y CA -0.741 57.345 58.100 -0.023 0.000 1.165 139 Y CB 1.439 39.895 38.460 -0.008 0.000 1.181 139 Y HN 0.438 nan 8.280 nan 0.000 0.494 140 L N 2.495 123.781 121.223 0.104 0.000 2.141 140 L HA -0.025 4.315 4.340 0.000 0.000 0.209 140 L C 0.629 177.543 176.870 0.073 0.000 1.094 140 L CA 1.728 56.605 54.840 0.061 0.000 0.763 140 L CB -0.477 41.600 42.059 0.029 0.000 0.908 140 L HN 0.620 nan 8.230 nan 0.000 0.437 141 R N -0.956 119.605 120.500 0.101 0.000 2.575 141 R HA 0.163 4.503 4.340 0.000 0.000 0.293 141 R C 0.826 177.168 176.300 0.070 0.000 0.983 141 R CA -0.545 55.598 56.100 0.071 0.000 0.887 141 R CB 1.841 32.171 30.300 0.050 0.000 1.184 141 R HN -0.090 nan 8.270 nan 0.000 0.445 142 Q N 2.221 122.040 119.800 0.032 0.000 2.112 142 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 142 Q C 1.011 176.977 176.000 -0.055 0.000 0.987 142 Q CA 2.499 58.292 55.803 -0.016 0.000 0.858 142 Q CB 0.298 29.028 28.738 -0.012 0.000 0.905 142 Q HN 0.696 nan 8.270 nan 0.000 0.420 143 E N -0.075 120.113 120.200 -0.020 0.000 2.209 143 E HA -0.232 4.119 4.350 0.000 0.000 0.196 143 E C 1.861 178.446 176.600 -0.024 0.000 0.993 143 E CA 1.623 58.011 56.400 -0.020 0.000 0.819 143 E CB -0.451 29.249 29.700 -0.001 0.000 0.745 143 E HN 0.448 nan 8.360 nan 0.000 0.477 144 Q N 0.405 120.203 119.800 -0.002 0.000 2.124 144 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 144 Q C 2.249 178.225 176.000 -0.041 0.000 0.977 144 Q CA 1.490 57.320 55.803 0.045 0.000 0.850 144 Q CB -0.150 28.694 28.738 0.176 0.000 0.901 144 Q HN 0.482 nan 8.270 nan 0.000 0.429 145 E N 1.065 121.059 120.200 -0.344 0.000 2.047 145 E HA -0.239 4.111 4.350 0.000 0.000 0.191 145 E C 1.893 178.415 176.600 -0.131 0.000 0.987 145 E CA 0.931 56.987 56.400 -0.572 0.000 0.799 145 E CB 0.119 29.240 29.700 -0.965 0.000 0.752 145 E HN 0.336 nan 8.360 nan 0.000 0.449 146 E N 0.426 120.560 120.200 -0.110 0.000 2.051 146 E HA -0.227 4.123 4.350 0.000 0.000 0.192 146 E C 1.900 178.472 176.600 -0.046 0.000 0.991 146 E CA 1.324 57.693 56.400 -0.050 0.000 0.799 146 E CB 0.067 29.744 29.700 -0.039 0.000 0.748 146 E HN 0.278 nan 8.360 nan 0.000 0.449 147 E N -0.435 119.743 120.200 -0.037 0.000 2.085 147 E HA -0.165 4.185 4.350 0.000 0.000 0.194 147 E C 2.037 178.604 176.600 -0.056 0.000 0.994 147 E CA 0.975 57.360 56.400 -0.026 0.000 0.801 147 E CB -0.279 29.422 29.700 0.001 0.000 0.743 147 E HN 0.428 nan 8.360 nan 0.000 0.453 148 G N 0.996 109.751 108.800 -0.075 0.000 2.418 148 G HA2 -0.317 3.644 3.960 0.000 0.000 0.217 148 G HA3 -0.317 3.644 3.960 0.000 0.000 0.217 148 G C 1.546 176.007 174.900 -0.732 0.000 1.158 148 G CA 0.798 45.750 45.100 -0.248 0.000 0.771 148 G HN 0.104 nan 8.290 nan 0.000 0.545 149 R N 0.406 120.563 120.500 -0.573 0.000 2.081 149 R HA -0.017 4.323 4.340 0.000 0.000 0.235 149 R C 2.558 178.802 176.300 -0.094 0.000 1.131 149 R CA 1.550 57.446 56.100 -0.340 0.000 0.960 149 R CB -0.218 30.090 30.300 0.014 0.000 0.856 149 R HN 0.275 nan 8.270 nan 0.000 0.436 150 K N -0.157 120.199 120.400 -0.073 0.000 2.032 150 K HA -0.171 4.149 4.320 0.000 0.000 0.209 150 K C 2.262 178.845 176.600 -0.029 0.000 1.048 150 K CA 1.825 58.090 56.287 -0.036 0.000 0.927 150 K CB -0.089 32.396 32.500 -0.025 0.000 0.712 150 K HN 0.193 nan 8.250 nan 0.000 0.441 151 R N -0.459 120.036 120.500 -0.008 0.000 2.073 151 R HA -0.181 4.159 4.340 0.000 0.000 0.234 151 R C 2.375 178.731 176.300 0.093 0.000 1.134 151 R CA 1.720 57.863 56.100 0.072 0.000 0.952 151 R CB -0.516 29.877 30.300 0.155 0.000 0.850 151 R HN 0.308 nan 8.270 nan 0.000 0.433 152 Y N 2.411 122.687 120.300 -0.040 0.000 2.145 152 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 152 Y C 2.090 177.901 175.900 -0.148 0.000 1.145 152 Y CA 1.540 59.581 58.100 -0.097 0.000 1.148 152 Y CB -0.112 38.316 38.460 -0.053 0.000 0.981 152 Y HN -0.016 nan 8.280 nan 0.000 0.507 153 E N 0.507 120.525 120.200 -0.303 0.000 2.077 153 E HA -0.202 4.148 4.350 0.000 0.000 0.193 153 E C 2.453 178.886 176.600 -0.279 0.000 0.989 153 E CA 1.196 57.387 56.400 -0.349 0.000 0.800 153 E CB -0.745 28.876 29.700 -0.132 0.000 0.746 153 E HN 0.591 nan 8.360 nan 0.000 0.452 154 A N 1.806 124.519 122.820 -0.179 0.000 1.933 154 A HA -0.251 4.069 4.320 0.000 0.000 0.218 154 A C 2.198 179.682 177.584 -0.167 0.000 1.175 154 A CA 2.045 54.002 52.037 -0.133 0.000 0.628 154 A CB -0.461 18.495 19.000 -0.072 0.000 0.814 154 A HN 0.313 nan 8.150 nan 0.000 0.444 155 Q N -0.289 119.372 119.800 -0.231 0.000 2.212 155 Q HA 0.032 4.372 4.340 0.000 0.000 0.199 155 Q C 1.811 177.616 176.000 -0.324 0.000 0.950 155 Q CA 1.726 57.364 55.803 -0.275 0.000 0.863 155 Q CB -0.344 28.171 28.738 -0.371 0.000 0.944 155 Q HN 0.568 nan 8.270 nan 0.000 0.465 156 K N -0.047 120.099 120.400 -0.424 0.000 2.155 156 K HA 0.009 4.329 4.320 0.000 0.000 0.203 156 K C 1.729 178.180 176.600 -0.249 0.000 1.052 156 K CA 0.699 56.752 56.287 -0.390 0.000 0.948 156 K CB 0.057 32.200 32.500 -0.595 0.000 0.728 156 K HN 0.205 nan 8.250 nan 0.000 0.448 157 L N 1.153 122.244 121.223 -0.221 0.000 2.179 157 L HA -0.061 4.279 4.340 0.000 0.000 0.208 157 L C 2.173 178.974 176.870 -0.116 0.000 1.096 157 L CA 1.533 56.286 54.840 -0.145 0.000 0.779 157 L CB -0.757 41.229 42.059 -0.123 0.000 0.922 157 L HN 0.389 nan 8.230 nan 0.000 0.443 158 E N 0.349 120.473 120.200 -0.126 0.000 2.204 158 E HA -0.205 4.145 4.350 0.000 0.000 0.195 158 E C 1.493 178.038 176.600 -0.092 0.000 0.990 158 E CA 0.726 57.068 56.400 -0.098 0.000 0.821 158 E CB 0.187 29.828 29.700 -0.097 0.000 0.750 158 E HN 0.363 nan 8.360 nan 0.000 0.477 159 R N -0.662 119.770 120.500 -0.114 0.000 2.363 159 R HA 0.111 4.451 4.340 0.000 0.000 0.236 159 R C 1.143 177.396 176.300 -0.078 0.000 0.966 159 R CA -0.013 56.029 56.100 -0.096 0.000 1.100 159 R CB 0.350 30.581 30.300 -0.114 0.000 1.125 159 R HN 0.240 nan 8.270 nan 0.000 0.514 160 M N -1.405 118.150 119.600 -0.075 0.000 2.504 160 M HA 0.164 4.644 4.480 0.000 0.000 0.222 160 M C 0.754 177.026 176.300 -0.048 0.000 1.566 160 M CA 0.508 55.773 55.300 -0.059 0.000 1.099 160 M CB 0.229 32.790 32.600 -0.064 0.000 1.428 160 M HN -0.036 nan 8.290 nan 0.000 0.556 161 E N 0.000 120.170 120.200 -0.051 0.000 2.725 161 E HA 0.000 4.350 4.350 0.000 0.000 0.291 161 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 161 E CB 0.000 29.676 29.700 -0.041 0.000 0.812 161 E HN 0.000 nan 8.360 nan 0.000 0.440