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 1tue_1_L DATA FIRST_RESID 4 DATA SEQUENCE PKETLSERLS ALQDKIIDHY ENDSKDIDSQ IQYWQLIRWE NAIFFAAREH DATA SEQUENCE GIQTLNHQVV PAYNISKSKA HKAIELQMAL QGLAQSAYKT EDWTLQDTCE DATA SEQUENCE ELWNTEPTHC FKKGGQTVQV YFDGNKDNCM TYVAWDSVYY MTDAGTWDKT DATA SEQUENCE ATCVSHRGLY YVKEGYNTFY IEFKSECEKY GXTGTWEVHF GNNV 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.150 177.300 -0.251 0.000 1.155 4 P CA 0.000 62.969 63.100 -0.218 0.000 0.800 4 P CB 0.000 31.588 31.700 -0.187 0.000 0.726 5 K N 0.824 121.127 120.400 -0.162 0.000 2.242 5 K HA 0.213 4.533 4.320 0.000 0.000 0.200 5 K C 1.759 178.300 176.600 -0.098 0.000 1.050 5 K CA 0.929 57.141 56.287 -0.125 0.000 0.981 5 K CB 0.106 32.554 32.500 -0.087 0.000 0.795 5 K HN 0.114 nan 8.250 nan 0.000 0.477 6 E N 0.978 121.127 120.200 -0.084 0.000 2.106 6 E HA -0.093 4.257 4.350 0.000 0.000 0.192 6 E C 1.680 178.236 176.600 -0.073 0.000 0.984 6 E CA 1.539 57.898 56.400 -0.069 0.000 0.806 6 E CB -0.087 29.580 29.700 -0.055 0.000 0.750 6 E HN 0.334 nan 8.360 nan 0.000 0.458 7 T N 1.574 116.077 114.554 -0.084 0.000 2.720 7 T HA -0.120 4.230 4.350 0.000 0.000 0.268 7 T C 1.893 176.538 174.700 -0.091 0.000 1.037 7 T CA 0.881 62.931 62.100 -0.083 0.000 1.144 7 T CB -0.107 68.709 68.868 -0.087 0.000 0.864 7 T HN 0.096 nan 8.240 nan 0.000 0.444 8 L N 0.470 121.631 121.223 -0.105 0.000 2.240 8 L HA 0.011 4.351 4.340 0.000 0.000 0.211 8 L C 2.759 179.564 176.870 -0.108 0.000 1.106 8 L CA 0.633 55.408 54.840 -0.107 0.000 0.793 8 L CB -0.365 41.629 42.059 -0.109 0.000 0.927 8 L HN 0.213 nan 8.230 nan 0.000 0.446 9 S N -0.465 115.180 115.700 -0.091 0.000 2.357 9 S HA -0.184 4.286 4.470 0.000 0.000 0.221 9 S C 1.867 176.426 174.600 -0.067 0.000 1.031 9 S CA 1.042 59.196 58.200 -0.078 0.000 0.982 9 S CB -0.068 63.092 63.200 -0.066 0.000 0.853 9 S HN 0.413 nan 8.310 nan 0.000 0.458 10 E N 1.180 121.342 120.200 -0.063 0.000 2.058 10 E HA -0.204 4.146 4.350 0.000 0.000 0.194 10 E C 2.169 178.732 176.600 -0.061 0.000 0.997 10 E CA 0.910 57.277 56.400 -0.054 0.000 0.801 10 E CB 0.029 29.697 29.700 -0.053 0.000 0.746 10 E HN 0.203 nan 8.360 nan 0.000 0.450 11 R N 0.245 120.699 120.500 -0.078 0.000 2.075 11 R HA -0.119 4.222 4.340 0.000 0.000 0.232 11 R C 2.522 178.770 176.300 -0.088 0.000 1.126 11 R CA 0.685 56.733 56.100 -0.086 0.000 0.963 11 R CB -0.861 29.377 30.300 -0.102 0.000 0.858 11 R HN 0.272 nan 8.270 nan 0.000 0.435 12 L N 0.712 121.866 121.223 -0.114 0.000 2.005 12 L HA -0.075 4.265 4.340 0.000 0.000 0.207 12 L C 2.416 179.241 176.870 -0.076 0.000 1.072 12 L CA 1.774 56.528 54.840 -0.144 0.000 0.744 12 L CB -0.863 41.060 42.059 -0.227 0.000 0.895 12 L HN 0.031 nan 8.230 nan 0.000 0.433 13 S N -0.821 114.849 115.700 -0.049 0.000 2.365 13 S HA -0.270 4.200 4.470 0.000 0.000 0.225 13 S C 2.103 176.696 174.600 -0.011 0.000 1.039 13 S CA 1.504 59.695 58.200 -0.015 0.000 1.033 13 S CB -0.553 62.641 63.200 -0.010 0.000 0.887 13 S HN 0.682 nan 8.310 nan 0.000 0.447 14 A N 0.751 123.558 122.820 -0.022 0.000 1.877 14 A HA -0.008 4.312 4.320 0.000 0.000 0.216 14 A C 2.101 179.683 177.584 -0.003 0.000 1.186 14 A CA 1.476 53.505 52.037 -0.014 0.000 0.620 14 A CB -0.811 18.175 19.000 -0.024 0.000 0.822 14 A HN 0.492 nan 8.150 nan 0.000 0.443 15 L N -0.124 121.094 121.223 -0.009 0.000 2.046 15 L HA -0.178 4.162 4.340 0.000 0.000 0.208 15 L C 2.648 179.514 176.870 -0.007 0.000 1.077 15 L CA 2.066 56.911 54.840 0.009 0.000 0.747 15 L CB -0.785 41.280 42.059 0.010 0.000 0.896 15 L HN 0.485 nan 8.230 nan 0.000 0.432 16 Q N -1.136 118.659 119.800 -0.007 0.000 2.167 16 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 16 Q C 1.717 177.726 176.000 0.014 0.000 0.970 16 Q CA 1.372 57.181 55.803 0.010 0.000 0.855 16 Q CB -0.095 28.668 28.738 0.040 0.000 0.911 16 Q HN 0.486 nan 8.270 nan 0.000 0.438 17 D N 0.728 121.136 120.400 0.015 0.000 2.117 17 D HA -0.123 4.517 4.640 0.000 0.000 0.197 17 D C 1.693 178.000 176.300 0.011 0.000 0.987 17 D CA 1.086 55.096 54.000 0.017 0.000 0.829 17 D CB 0.070 40.879 40.800 0.014 0.000 0.961 17 D HN 0.144 nan 8.370 nan 0.000 0.460 18 K N 0.240 120.650 120.400 0.017 0.000 2.097 18 K HA -0.070 4.250 4.320 0.000 0.000 0.206 18 K C 2.353 178.994 176.600 0.068 0.000 1.049 18 K CA 0.482 56.799 56.287 0.049 0.000 0.933 18 K CB -0.092 32.454 32.500 0.076 0.000 0.717 18 K HN 0.238 nan 8.250 nan 0.000 0.442 19 I N 1.458 122.002 120.570 -0.043 0.000 2.163 19 I HA -0.304 3.866 4.170 0.000 0.000 0.243 19 I C 2.204 178.122 176.117 -0.331 0.000 1.085 19 I CA 1.078 62.260 61.300 -0.197 0.000 1.347 19 I CB -0.283 37.597 38.000 -0.200 0.000 1.044 19 I HN 0.080 nan 8.210 nan 0.000 0.408 20 I N 0.306 120.799 120.570 -0.128 0.000 2.252 20 I HA -0.241 3.929 4.170 0.000 0.000 0.245 20 I C 2.113 178.223 176.117 -0.012 0.000 1.102 20 I CA 1.435 62.725 61.300 -0.016 0.000 1.385 20 I CB -1.560 36.499 38.000 0.099 0.000 1.064 20 I HN 0.242 nan 8.210 nan 0.000 0.414 21 D N 0.488 120.878 120.400 -0.018 0.000 2.149 21 D HA -0.233 4.407 4.640 0.000 0.000 0.194 21 D C 2.122 178.374 176.300 -0.079 0.000 1.001 21 D CA 1.631 55.609 54.000 -0.037 0.000 0.849 21 D CB -0.475 40.295 40.800 -0.050 0.000 0.939 21 D HN 0.435 nan 8.370 nan 0.000 0.449 22 H N -0.936 118.040 119.070 -0.156 0.000 2.319 22 H HA -0.134 4.422 4.556 0.000 0.000 0.299 22 H C 1.802 177.058 175.328 -0.120 0.000 1.092 22 H CA 1.493 57.438 56.048 -0.173 0.000 1.302 22 H CB -0.252 29.380 29.762 -0.216 0.000 1.373 22 H HN 0.220 nan 8.280 nan 0.000 0.497 23 Y N 0.794 121.129 120.300 0.059 0.000 2.224 23 Y HA -0.148 4.402 4.550 0.000 0.000 0.289 23 Y C 2.357 178.245 175.900 -0.020 0.000 1.146 23 Y CA 0.986 59.077 58.100 -0.015 0.000 1.182 23 Y CB -0.560 37.898 38.460 -0.004 0.000 0.983 23 Y HN 0.355 nan 8.280 nan 0.000 0.524 24 E N -0.183 120.094 120.200 0.129 0.000 2.047 24 E HA -0.167 4.183 4.350 0.000 0.000 0.191 24 E C 1.834 178.443 176.600 0.014 0.000 0.987 24 E CA 1.084 57.518 56.400 0.057 0.000 0.799 24 E CB -0.119 29.600 29.700 0.032 0.000 0.752 24 E HN 0.438 nan 8.360 nan 0.000 0.449 25 N N 1.016 119.703 118.700 -0.022 0.000 2.244 25 N HA -0.144 4.596 4.740 0.000 0.000 0.183 25 N C 0.103 175.593 175.510 -0.032 0.000 1.016 25 N CA 1.045 54.065 53.050 -0.050 0.000 0.866 25 N CB -0.260 38.158 38.487 -0.115 0.000 0.980 25 N HN 0.068 nan 8.380 nan 0.000 0.430 26 D N 0.128 120.521 120.400 -0.013 0.000 2.697 26 D HA -0.174 4.467 4.640 0.000 0.000 0.235 26 D C -0.478 175.809 176.300 -0.022 0.000 1.167 26 D CA 0.362 54.358 54.000 -0.006 0.000 0.656 26 D CB -1.188 39.611 40.800 -0.001 0.000 1.025 26 D HN 0.144 nan 8.370 nan 0.000 0.419 27 S N -0.056 115.625 115.700 -0.031 0.000 2.573 27 S HA 0.123 4.593 4.470 0.000 0.000 0.277 27 S C 1.143 175.736 174.600 -0.012 0.000 1.346 27 S CA 0.300 58.483 58.200 -0.029 0.000 1.034 27 S CB 0.846 64.023 63.200 -0.037 0.000 0.879 27 S HN 0.348 nan 8.310 nan 0.000 0.528 28 K N 1.247 121.640 120.400 -0.011 0.000 2.373 28 K HA 0.204 4.524 4.320 0.000 0.000 0.202 28 K C -0.410 176.207 176.600 0.028 0.000 1.025 28 K CA -0.156 56.127 56.287 -0.006 0.000 1.115 28 K CB 0.368 32.849 32.500 -0.032 0.000 0.858 28 K HN 0.532 nan 8.250 nan 0.000 0.525 29 D N 1.085 121.502 120.400 0.030 0.000 2.249 29 D HA 0.058 4.698 4.640 0.000 0.000 0.246 29 D C 0.881 177.210 176.300 0.049 0.000 1.114 29 D CA -0.152 53.874 54.000 0.043 0.000 0.854 29 D CB 1.224 42.033 40.800 0.014 0.000 1.132 29 D HN 0.019 nan 8.370 nan 0.000 0.461 30 I N 3.278 123.882 120.570 0.056 0.000 2.315 30 I HA -0.289 3.881 4.170 0.000 0.000 0.251 30 I C 1.167 177.239 176.117 -0.076 0.000 1.125 30 I CA 1.268 62.530 61.300 -0.064 0.000 1.392 30 I CB 0.322 38.181 38.000 -0.236 0.000 1.065 30 I HN 0.361 nan 8.210 nan 0.000 0.424 31 D N 0.196 120.573 120.400 -0.039 0.000 2.178 31 D HA -0.139 4.501 4.640 0.000 0.000 0.201 31 D C 2.379 178.688 176.300 0.014 0.000 0.980 31 D CA 1.304 55.289 54.000 -0.024 0.000 0.842 31 D CB -0.025 40.766 40.800 -0.014 0.000 0.948 31 D HN 0.339 nan 8.370 nan 0.000 0.472 32 S N 0.565 116.287 115.700 0.037 0.000 2.383 32 S HA -0.121 4.349 4.470 0.000 0.000 0.227 32 S C 1.861 176.542 174.600 0.135 0.000 1.026 32 S CA 0.724 58.991 58.200 0.112 0.000 0.981 32 S CB -0.009 63.233 63.200 0.070 0.000 0.818 32 S HN 0.250 nan 8.310 nan 0.000 0.472 33 Q N 1.036 120.866 119.800 0.050 0.000 2.123 33 Q HA 0.128 4.468 4.340 0.000 0.000 0.199 33 Q C 2.181 178.240 176.000 0.097 0.000 0.966 33 Q CA 0.853 56.679 55.803 0.038 0.000 0.845 33 Q CB -0.663 28.085 28.738 0.018 0.000 0.907 33 Q HN 0.531 nan 8.270 nan 0.000 0.439 34 I N 1.091 121.677 120.570 0.027 0.000 2.163 34 I HA -0.315 3.855 4.170 0.000 0.000 0.243 34 I C 2.758 178.854 176.117 -0.035 0.000 1.085 34 I CA 1.426 62.726 61.300 0.001 0.000 1.347 34 I CB -0.346 37.617 38.000 -0.062 0.000 1.044 34 I HN 0.272 nan 8.210 nan 0.000 0.408 35 Q N 0.262 120.046 119.800 -0.026 0.000 2.096 35 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 35 Q C 2.340 178.194 176.000 -0.242 0.000 0.982 35 Q CA 2.020 57.785 55.803 -0.063 0.000 0.850 35 Q CB -0.284 28.513 28.738 0.098 0.000 0.901 35 Q HN 0.584 nan 8.270 nan 0.000 0.422 36 Y N -0.438 119.566 120.300 -0.493 0.000 2.097 36 Y HA -0.262 4.288 4.550 0.000 0.000 0.282 36 Y C 1.536 177.042 175.900 -0.657 0.000 1.152 36 Y CA 2.193 59.757 58.100 -0.894 0.000 1.136 36 Y CB -0.778 37.102 38.460 -0.966 0.000 0.975 36 Y HN 0.181 nan 8.280 nan 0.000 0.498 37 W N 0.895 121.978 121.300 -0.362 0.000 2.392 37 W HA -0.159 4.501 4.660 0.000 0.000 0.279 37 W C 2.476 178.672 176.519 -0.539 0.000 1.225 37 W CA 1.266 58.356 57.345 -0.426 0.000 1.233 37 W CB -0.288 29.020 29.460 -0.253 0.000 1.122 37 W HN 0.172 nan 8.180 nan 0.000 0.561 38 Q N 0.298 119.844 119.800 -0.424 0.000 2.084 38 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 38 Q C 2.171 177.475 176.000 -1.159 0.000 0.978 38 Q CA 1.623 56.888 55.803 -0.896 0.000 0.844 38 Q CB -0.649 27.490 28.738 -0.998 0.000 0.898 38 Q HN 0.394 nan 8.270 nan 0.000 0.426 39 L N 0.206 120.975 121.223 -0.756 0.000 2.046 39 L HA -0.207 4.133 4.340 0.000 0.000 0.208 39 L C 2.233 178.894 176.870 -0.348 0.000 1.077 39 L CA 0.618 55.204 54.840 -0.424 0.000 0.747 39 L CB -0.465 41.358 42.059 -0.393 0.000 0.896 39 L HN 0.296 nan 8.230 nan 0.000 0.432 40 I N -0.093 120.187 120.570 -0.482 0.000 2.252 40 I HA -0.228 3.942 4.170 0.000 0.000 0.245 40 I C 2.691 178.746 176.117 -0.103 0.000 1.102 40 I CA 1.408 62.537 61.300 -0.285 0.000 1.385 40 I CB -1.126 36.695 38.000 -0.298 0.000 1.064 40 I HN 0.277 nan 8.210 nan 0.000 0.414 41 R N -0.203 120.190 120.500 -0.177 0.000 2.094 41 R HA -0.217 4.123 4.340 0.000 0.000 0.239 41 R C 2.246 178.560 176.300 0.024 0.000 1.137 41 R CA 1.829 57.856 56.100 -0.121 0.000 0.943 41 R CB -0.394 29.737 30.300 -0.282 0.000 0.850 41 R HN 0.361 nan 8.270 nan 0.000 0.433 42 W N 1.146 122.423 121.300 -0.038 0.000 2.402 42 W HA -0.089 4.571 4.660 -0.000 0.000 0.286 42 W C 1.978 178.467 176.519 -0.050 0.000 1.221 42 W CA 0.401 57.720 57.345 -0.043 0.000 1.257 42 W CB -0.864 28.559 29.460 -0.062 0.000 1.120 42 W HN 0.335 nan 8.180 nan 0.000 0.551 43 E N 0.502 120.788 120.200 0.144 0.000 2.051 43 E HA -0.202 4.148 4.350 0.000 0.000 0.192 43 E C 1.851 178.516 176.600 0.109 0.000 0.991 43 E CA 1.313 57.741 56.400 0.047 0.000 0.799 43 E CB -0.238 29.495 29.700 0.056 0.000 0.748 43 E HN 0.169 nan 8.360 nan 0.000 0.449 44 N N 0.125 118.961 118.700 0.227 0.000 2.270 44 N HA -0.098 4.642 4.740 0.000 0.000 0.181 44 N C 1.773 177.471 175.510 0.313 0.000 1.016 44 N CA 0.940 54.195 53.050 0.342 0.000 0.870 44 N CB -0.112 38.531 38.487 0.260 0.000 0.979 44 N HN 0.179 nan 8.380 nan 0.000 0.431 45 A N 1.693 124.645 122.820 0.220 0.000 1.908 45 A HA -0.103 4.217 4.320 0.000 0.000 0.218 45 A C 2.264 179.980 177.584 0.220 0.000 1.181 45 A CA 0.946 53.107 52.037 0.206 0.000 0.627 45 A CB -0.633 18.472 19.000 0.175 0.000 0.818 45 A HN 0.179 nan 8.150 nan 0.000 0.445 46 I N -1.908 118.729 120.570 0.111 0.000 2.226 46 I HA -0.236 3.934 4.170 0.000 0.000 0.245 46 I C 2.202 178.335 176.117 0.027 0.000 1.100 46 I CA 1.256 62.553 61.300 -0.005 0.000 1.374 46 I CB -0.339 37.555 38.000 -0.176 0.000 1.057 46 I HN 0.283 nan 8.210 nan 0.000 0.413 47 F N 0.033 120.070 119.950 0.144 0.000 2.186 47 F HA -0.196 4.331 4.527 0.000 0.000 0.299 47 F C 2.257 178.141 175.800 0.140 0.000 1.090 47 F CA 1.277 59.344 58.000 0.113 0.000 1.307 47 F CB -0.946 38.112 39.000 0.096 0.000 1.019 47 F HN -0.037 nan 8.300 nan 0.000 0.489 48 F N 0.634 120.749 119.950 0.275 0.000 2.069 48 F HA -0.212 4.315 4.527 0.000 0.000 0.298 48 F C 2.424 178.375 175.800 0.252 0.000 1.113 48 F CA 1.688 59.844 58.000 0.261 0.000 1.214 48 F CB -0.672 38.478 39.000 0.250 0.000 0.978 48 F HN -0.080 nan 8.300 nan 0.000 0.474 49 A N 0.081 123.160 122.820 0.431 0.000 1.933 49 A HA -0.102 4.218 4.320 0.000 0.000 0.218 49 A C 2.334 180.091 177.584 0.287 0.000 1.175 49 A CA 1.739 53.978 52.037 0.336 0.000 0.628 49 A CB -1.528 17.644 19.000 0.286 0.000 0.814 49 A HN 0.504 nan 8.150 nan 0.000 0.444 50 A N -0.533 122.407 122.820 0.200 0.000 1.933 50 A HA -0.142 4.178 4.320 0.000 0.000 0.218 50 A C 2.231 179.879 177.584 0.107 0.000 1.175 50 A CA 1.688 53.814 52.037 0.148 0.000 0.628 50 A CB -0.423 18.646 19.000 0.116 0.000 0.814 50 A HN 0.537 nan 8.150 nan 0.000 0.444 51 R N -0.035 120.465 120.500 -0.000 0.000 2.090 51 R HA -0.045 4.295 4.340 0.000 0.000 0.228 51 R C 0.972 177.254 176.300 -0.031 0.000 1.110 51 R CA 1.148 57.150 56.100 -0.164 0.000 0.973 51 R CB -0.152 29.769 30.300 -0.632 0.000 0.869 51 R HN 0.556 nan 8.270 nan 0.000 0.440 52 E N -0.239 119.989 120.200 0.047 0.000 2.352 52 E HA -0.104 4.246 4.350 0.000 0.000 0.197 52 E C -0.190 176.319 176.600 -0.151 0.000 1.224 52 E CA 0.217 56.626 56.400 0.014 0.000 1.118 52 E CB 0.110 29.816 29.700 0.010 0.000 1.198 52 E HN 0.427 nan 8.360 nan 0.000 0.454 53 H N -2.110 116.977 119.070 0.028 0.000 3.780 53 H HA 0.098 4.654 4.556 0.000 0.000 0.266 53 H C 1.168 176.499 175.328 0.005 0.000 1.144 53 H CA 0.671 56.730 56.048 0.019 0.000 1.176 53 H CB 1.468 31.241 29.762 0.018 0.000 1.690 53 H HN 0.380 nan 8.280 nan 0.000 0.835 54 G N 1.781 110.631 108.800 0.085 0.000 2.217 54 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 54 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 54 G C 0.433 175.347 174.900 0.024 0.000 0.990 54 G CA 0.234 45.357 45.100 0.039 0.000 0.627 54 G HN 0.273 nan 8.290 nan 0.000 0.522 55 I N 1.496 122.093 120.570 0.045 0.000 2.741 55 I HA 0.039 4.209 4.170 0.000 0.000 0.288 55 I C 1.653 177.775 176.117 0.007 0.000 1.192 55 I CA 0.353 61.668 61.300 0.026 0.000 1.426 55 I CB 0.802 38.823 38.000 0.035 0.000 1.367 55 I HN 0.099 nan 8.210 nan 0.000 0.563 56 Q N 3.708 123.509 119.800 0.002 0.000 2.396 56 Q HA 0.094 4.434 4.340 0.000 0.000 0.220 56 Q C 0.372 176.378 176.000 0.010 0.000 0.900 56 Q CA 0.684 56.482 55.803 -0.008 0.000 0.925 56 Q CB 0.740 29.470 28.738 -0.012 0.000 1.065 56 Q HN 0.854 nan 8.270 nan 0.000 0.535 57 T N -1.630 112.935 114.554 0.019 0.000 2.916 57 T HA 0.696 5.046 4.350 0.000 0.000 0.298 57 T C -0.566 174.152 174.700 0.029 0.000 1.031 57 T CA -0.675 61.445 62.100 0.033 0.000 0.993 57 T CB 1.338 70.213 68.868 0.011 0.000 1.045 57 T HN -0.040 nan 8.240 nan 0.000 0.454 58 L N 3.188 124.459 121.223 0.080 0.000 2.343 58 L HA 0.495 4.835 4.340 0.000 0.000 0.278 58 L C -0.292 176.594 176.870 0.027 0.000 0.996 58 L CA -1.113 53.749 54.840 0.037 0.000 0.831 58 L CB 1.295 43.384 42.059 0.050 0.000 1.232 58 L HN 0.789 nan 8.230 nan 0.000 0.413 59 N N 4.623 123.280 118.700 -0.070 0.000 2.705 59 N HA -0.249 4.491 4.740 0.000 0.000 0.255 59 N C 0.424 175.955 175.510 0.034 0.000 1.008 59 N CA 1.124 54.133 53.050 -0.069 0.000 0.742 59 N CB -1.098 37.411 38.487 0.036 0.000 0.906 59 N HN 0.930 nan 8.380 nan 0.000 0.541 60 H N -3.768 115.332 119.070 0.050 0.000 3.906 60 H HA -0.187 4.369 4.556 0.000 0.000 0.179 60 H C -0.021 175.344 175.328 0.060 0.000 0.941 60 H CA 1.664 57.740 56.048 0.046 0.000 1.232 60 H CB -0.850 28.934 29.762 0.036 0.000 1.037 60 H HN 0.484 nan 8.280 nan 0.000 0.362 61 Q N 1.604 121.510 119.800 0.177 0.000 2.304 61 Q HA 0.365 4.706 4.340 0.000 0.000 0.260 61 Q C 0.597 176.665 176.000 0.114 0.000 0.965 61 Q CA -0.234 55.673 55.803 0.173 0.000 0.898 61 Q CB 1.650 30.574 28.738 0.310 0.000 1.196 61 Q HN 0.078 nan 8.270 nan 0.000 0.402 62 V N 3.341 123.270 119.914 0.024 0.000 2.439 62 V HA 0.013 4.133 4.120 0.000 0.000 0.271 62 V C 0.407 176.420 176.094 -0.136 0.000 1.040 62 V CA -0.318 61.962 62.300 -0.033 0.000 1.002 62 V CB 0.818 32.614 31.823 -0.046 0.000 1.000 62 V HN 0.484 nan 8.190 nan 0.000 0.477 63 V N 9.468 129.339 119.914 -0.071 0.000 2.450 63 V HA 0.096 4.216 4.120 0.000 0.000 0.281 63 V C -1.610 174.361 176.094 -0.205 0.000 1.019 63 V CA -0.903 61.332 62.300 -0.107 0.000 1.062 63 V CB 0.360 32.201 31.823 0.030 0.000 0.979 63 V HN 0.799 nan 8.190 nan 0.000 0.477 64 P HA 0.320 nan 4.420 nan 0.000 0.274 64 P C -0.105 177.090 177.300 -0.176 0.000 1.246 64 P CA -0.334 62.629 63.100 -0.229 0.000 0.795 64 P CB 0.519 32.065 31.700 -0.258 0.000 1.006 65 A N 0.656 123.404 122.820 -0.119 0.000 2.536 65 A HA -0.041 4.279 4.320 0.000 0.000 0.234 65 A C 0.876 178.429 177.584 -0.053 0.000 1.076 65 A CA 0.356 52.333 52.037 -0.100 0.000 0.769 65 A CB -0.838 18.152 19.000 -0.018 0.000 1.020 65 A HN 0.658 nan 8.150 nan 0.000 0.508 66 Y N 0.826 121.125 120.300 -0.003 0.000 2.165 66 Y HA -0.269 4.281 4.550 0.000 0.000 0.286 66 Y C 2.544 178.538 175.900 0.155 0.000 1.155 66 Y CA 1.957 60.074 58.100 0.028 0.000 1.164 66 Y CB -0.086 38.352 38.460 -0.037 0.000 0.978 66 Y HN 0.897 nan 8.280 nan 0.000 0.513 67 N N 0.235 119.094 118.700 0.265 0.000 2.396 67 N HA -0.139 4.601 4.740 0.000 0.000 0.180 67 N C 1.399 177.005 175.510 0.160 0.000 1.028 67 N CA 1.141 54.308 53.050 0.196 0.000 0.893 67 N CB -0.468 38.098 38.487 0.132 0.000 0.967 67 N HN 0.275 nan 8.380 nan 0.000 0.440 68 I N 1.383 122.032 120.570 0.133 0.000 2.162 68 I HA -0.098 4.072 4.170 0.000 0.000 0.238 68 I C 2.201 178.403 176.117 0.141 0.000 1.076 68 I CA 0.679 62.040 61.300 0.101 0.000 1.353 68 I CB -1.390 36.633 38.000 0.039 0.000 1.063 68 I HN 0.103 nan 8.210 nan 0.000 0.408 69 S N 0.719 116.528 115.700 0.182 0.000 2.359 69 S HA -0.282 4.188 4.470 0.000 0.000 0.223 69 S C 2.041 176.796 174.600 0.258 0.000 1.039 69 S CA 1.908 60.265 58.200 0.262 0.000 1.042 69 S CB -0.326 63.114 63.200 0.401 0.000 0.915 69 S HN 0.349 nan 8.310 nan 0.000 0.439 70 K N 0.808 121.387 120.400 0.298 0.000 2.057 70 K HA -0.083 4.237 4.320 0.000 0.000 0.207 70 K C 2.452 179.140 176.600 0.148 0.000 1.049 70 K CA 1.485 57.880 56.287 0.180 0.000 0.931 70 K CB -0.327 32.294 32.500 0.202 0.000 0.714 70 K HN 0.284 nan 8.250 nan 0.000 0.440 71 S N 0.246 116.039 115.700 0.155 0.000 2.383 71 S HA -0.084 4.386 4.470 0.000 0.000 0.227 71 S C 1.730 176.432 174.600 0.170 0.000 1.026 71 S CA 0.984 59.276 58.200 0.153 0.000 0.981 71 S CB -0.090 63.184 63.200 0.124 0.000 0.818 71 S HN 0.234 nan 8.310 nan 0.000 0.472 72 K N 1.296 121.787 120.400 0.151 0.000 2.057 72 K HA 0.067 4.387 4.320 0.000 0.000 0.206 72 K C 2.444 179.116 176.600 0.120 0.000 1.050 72 K CA 1.186 57.559 56.287 0.143 0.000 0.935 72 K CB -0.890 31.700 32.500 0.149 0.000 0.715 72 K HN 0.460 nan 8.250 nan 0.000 0.439 73 A N 1.191 124.081 122.820 0.118 0.000 1.908 73 A HA -0.244 4.076 4.320 0.000 0.000 0.218 73 A C 2.104 179.708 177.584 0.034 0.000 1.181 73 A CA 2.130 54.208 52.037 0.069 0.000 0.627 73 A CB -0.817 18.221 19.000 0.063 0.000 0.818 73 A HN 0.509 nan 8.150 nan 0.000 0.445 74 H N -0.390 118.677 119.070 -0.005 0.000 2.293 74 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 74 H C 2.054 177.346 175.328 -0.060 0.000 1.082 74 H CA 2.039 58.073 56.048 -0.023 0.000 1.308 74 H CB -0.019 29.745 29.762 0.004 0.000 1.375 74 H HN 0.191 nan 8.280 nan 0.000 0.495 75 K N 0.439 120.726 120.400 -0.188 0.000 2.074 75 K HA -0.124 4.196 4.320 0.000 0.000 0.209 75 K C 2.349 178.652 176.600 -0.495 0.000 1.048 75 K CA 1.132 57.235 56.287 -0.306 0.000 0.926 75 K CB -0.712 31.737 32.500 -0.085 0.000 0.713 75 K HN 0.475 nan 8.250 nan 0.000 0.444 76 A N 1.237 123.872 122.820 -0.307 0.000 1.902 76 A HA -0.153 4.167 4.320 0.000 0.000 0.217 76 A C 2.286 179.640 177.584 -0.383 0.000 1.181 76 A CA 1.426 53.290 52.037 -0.287 0.000 0.623 76 A CB -0.544 18.490 19.000 0.056 0.000 0.818 76 A HN 0.250 nan 8.150 nan 0.000 0.443 77 I N -0.672 119.713 120.570 -0.308 0.000 2.179 77 I HA -0.273 3.897 4.170 0.000 0.000 0.242 77 I C 2.602 178.509 176.117 -0.349 0.000 1.088 77 I CA 1.842 62.979 61.300 -0.272 0.000 1.357 77 I CB -0.421 37.473 38.000 -0.176 0.000 1.051 77 I HN 0.564 nan 8.210 nan 0.000 0.409 78 E N 1.061 120.981 120.200 -0.466 0.000 2.058 78 E HA -0.262 4.088 4.350 0.000 0.000 0.194 78 E C 2.306 178.552 176.600 -0.591 0.000 0.997 78 E CA 1.346 57.489 56.400 -0.427 0.000 0.801 78 E CB 0.055 29.484 29.700 -0.452 0.000 0.746 78 E HN 0.243 nan 8.360 nan 0.000 0.450 79 L N 1.398 122.058 121.223 -0.939 0.000 2.056 79 L HA -0.180 4.160 4.340 0.000 0.000 0.207 79 L C 2.525 178.926 176.870 -0.782 0.000 1.078 79 L CA 1.777 55.860 54.840 -1.262 0.000 0.749 79 L CB -1.322 39.611 42.059 -1.878 0.000 0.901 79 L HN 0.348 nan 8.230 nan 0.000 0.433 80 Q N -0.955 118.499 119.800 -0.577 0.000 2.061 80 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 80 Q C 2.257 178.122 176.000 -0.225 0.000 0.984 80 Q CA 1.838 57.464 55.803 -0.296 0.000 0.846 80 Q CB -0.002 28.616 28.738 -0.200 0.000 0.902 80 Q HN 0.448 nan 8.270 nan 0.000 0.421 81 M N -0.305 119.177 119.600 -0.198 0.000 2.117 81 M HA -0.176 4.304 4.480 0.000 0.000 0.262 81 M C 2.329 178.614 176.300 -0.025 0.000 1.065 81 M CA 1.446 56.694 55.300 -0.088 0.000 1.114 81 M CB -0.361 32.211 32.600 -0.047 0.000 1.361 81 M HN 0.299 nan 8.290 nan 0.000 0.408 82 A N 0.550 123.333 122.820 -0.062 0.000 1.908 82 A HA -0.138 4.182 4.320 0.000 0.000 0.218 82 A C 2.092 179.578 177.584 -0.163 0.000 1.181 82 A CA 1.480 53.577 52.037 0.101 0.000 0.627 82 A CB -0.878 18.078 19.000 -0.073 0.000 0.818 82 A HN 0.461 nan 8.150 nan 0.000 0.445 83 L N -1.227 119.815 121.223 -0.300 0.000 2.109 83 L HA -0.189 4.151 4.340 0.000 0.000 0.207 83 L C 2.842 179.468 176.870 -0.407 0.000 1.086 83 L CA 1.242 55.778 54.840 -0.507 0.000 0.760 83 L CB -0.486 41.326 42.059 -0.411 0.000 0.910 83 L HN 0.454 nan 8.230 nan 0.000 0.437 84 Q N -0.228 119.435 119.800 -0.229 0.000 2.084 84 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 84 Q C 2.305 178.241 176.000 -0.106 0.000 0.978 84 Q CA 1.504 57.220 55.803 -0.145 0.000 0.844 84 Q CB -0.395 28.295 28.738 -0.080 0.000 0.898 84 Q HN 0.596 nan 8.270 nan 0.000 0.426 85 G N 0.690 109.472 108.800 -0.030 0.000 2.422 85 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 85 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 85 G C 1.314 176.165 174.900 -0.083 0.000 1.146 85 G CA 0.499 45.684 45.100 0.142 0.000 0.769 85 G HN 0.236 nan 8.290 nan 0.000 0.547 86 L N 1.011 121.882 121.223 -0.586 0.000 2.240 86 L HA 0.347 4.687 4.340 0.000 0.000 0.211 86 L C 2.893 179.479 176.870 -0.474 0.000 1.106 86 L CA 1.537 55.894 54.840 -0.805 0.000 0.793 86 L CB -0.329 40.888 42.059 -1.404 0.000 0.927 86 L HN 0.199 nan 8.230 nan 0.000 0.446 87 A N -1.427 121.164 122.820 -0.381 0.000 2.172 87 A HA -0.149 4.171 4.320 0.000 0.000 0.216 87 A C 2.029 179.540 177.584 -0.121 0.000 1.154 87 A CA 1.263 53.156 52.037 -0.240 0.000 0.701 87 A CB -0.346 18.534 19.000 -0.200 0.000 0.789 87 A HN 0.637 nan 8.150 nan 0.000 0.465 88 Q N -0.095 119.655 119.800 -0.084 0.000 2.319 88 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 88 Q C 0.930 176.928 176.000 -0.003 0.000 0.884 88 Q CA 0.325 56.114 55.803 -0.024 0.000 0.938 88 Q CB 0.426 29.170 28.738 0.009 0.000 1.098 88 Q HN 0.728 nan 8.270 nan 0.000 0.517 89 S N -0.510 115.191 115.700 0.000 0.000 2.641 89 S HA 0.383 4.853 4.470 0.000 0.000 0.261 89 S C 1.168 175.700 174.600 -0.114 0.000 1.257 89 S CA -0.137 58.077 58.200 0.023 0.000 0.983 89 S CB 1.110 64.425 63.200 0.191 0.000 0.990 89 S HN 0.178 nan 8.310 nan 0.000 0.572 90 A N -0.461 122.142 122.820 -0.362 0.000 2.209 90 A HA 0.152 4.473 4.320 0.000 0.000 0.212 90 A C 0.888 178.181 177.584 -0.484 0.000 1.158 90 A CA 0.522 52.247 52.037 -0.520 0.000 0.742 90 A CB -0.925 17.649 19.000 -0.710 0.000 0.790 90 A HN 0.838 nan 8.150 nan 0.000 0.472 91 Y N -0.205 120.200 120.300 0.174 0.000 2.607 91 Y HA 0.134 4.684 4.550 0.000 0.000 0.266 91 Y C 1.830 177.914 175.900 0.306 0.000 1.178 91 Y CA 0.076 58.344 58.100 0.280 0.000 1.226 91 Y CB 0.067 38.826 38.460 0.498 0.000 1.144 91 Y HN 0.419 nan 8.280 nan 0.000 0.528 92 K N -0.035 120.483 120.400 0.195 0.000 2.283 92 K HA -0.104 4.216 4.320 0.000 0.000 0.202 92 K C 1.227 177.930 176.600 0.172 0.000 1.048 92 K CA 1.820 58.175 56.287 0.113 0.000 0.948 92 K CB -0.525 31.974 32.500 -0.001 0.000 0.742 92 K HN 0.281 nan 8.250 nan 0.000 0.458 93 T N -1.642 113.005 114.554 0.154 0.000 3.086 93 T HA 0.133 4.483 4.350 0.000 0.000 0.250 93 T C 0.230 174.982 174.700 0.087 0.000 1.074 93 T CA -0.496 61.665 62.100 0.101 0.000 0.988 93 T CB -0.000 68.901 68.868 0.055 0.000 0.988 93 T HN 0.213 nan 8.240 nan 0.000 0.530 94 E N 1.856 122.130 120.200 0.124 0.000 2.392 94 E HA 0.165 4.515 4.350 0.000 0.000 0.256 94 E C -0.705 175.741 176.600 -0.257 0.000 1.145 94 E CA -0.697 55.641 56.400 -0.103 0.000 0.929 94 E CB 0.343 29.898 29.700 -0.241 0.000 0.998 94 E HN 0.291 nan 8.360 nan 0.000 0.442 95 D N 0.942 121.129 120.400 -0.356 0.000 2.417 95 D HA 0.031 4.671 4.640 0.000 0.000 0.250 95 D C -1.073 174.849 176.300 -0.629 0.000 1.166 95 D CA 0.597 54.402 54.000 -0.325 0.000 0.881 95 D CB 0.174 40.833 40.800 -0.235 0.000 1.164 95 D HN 0.235 nan 8.370 nan 0.000 0.467 96 W N 1.831 123.054 121.300 -0.128 0.000 2.453 96 W HA 0.226 4.886 4.660 0.000 0.000 0.310 96 W C 0.329 176.768 176.519 -0.133 0.000 1.000 96 W CA -0.762 56.474 57.345 -0.181 0.000 1.367 96 W CB 0.954 30.255 29.460 -0.264 0.000 1.269 96 W HN 0.182 nan 8.180 nan 0.000 0.418 97 T N -1.384 113.205 114.554 0.059 0.000 2.862 97 T HA 0.366 4.716 4.350 0.000 0.000 0.276 97 T C 1.034 175.748 174.700 0.023 0.000 0.974 97 T CA -0.674 61.437 62.100 0.020 0.000 0.966 97 T CB 1.105 69.965 68.868 -0.013 0.000 1.072 97 T HN 0.336 nan 8.240 nan 0.000 0.538 98 L N 0.135 121.338 121.223 -0.032 0.000 2.079 98 L HA -0.164 4.176 4.340 0.000 0.000 0.210 98 L C 3.219 180.082 176.870 -0.012 0.000 1.081 98 L CA 1.584 56.367 54.840 -0.094 0.000 0.752 98 L CB -0.637 41.336 42.059 -0.142 0.000 0.896 98 L HN 0.758 nan 8.230 nan 0.000 0.433 99 Q N -0.468 119.339 119.800 0.012 0.000 2.079 99 Q HA -0.202 4.138 4.340 0.000 0.000 0.200 99 Q C 1.895 177.953 176.000 0.096 0.000 0.974 99 Q CA 1.541 57.373 55.803 0.048 0.000 0.840 99 Q CB 0.009 28.767 28.738 0.033 0.000 0.898 99 Q HN 0.415 nan 8.270 nan 0.000 0.430 100 D N -0.468 119.989 120.400 0.095 0.000 2.182 100 D HA -0.113 4.527 4.640 0.000 0.000 0.201 100 D C 1.219 177.670 176.300 0.251 0.000 0.986 100 D CA 1.720 55.812 54.000 0.154 0.000 0.847 100 D CB -0.053 40.837 40.800 0.151 0.000 0.942 100 D HN 0.380 nan 8.370 nan 0.000 0.467 101 T N -1.779 112.906 114.554 0.219 0.000 3.296 101 T HA 0.238 4.588 4.350 0.000 0.000 0.285 101 T C 0.790 175.712 174.700 0.371 0.000 1.014 101 T CA -0.698 61.572 62.100 0.283 0.000 0.920 101 T CB -1.049 67.919 68.868 0.168 0.000 1.143 101 T HN 0.182 nan 8.240 nan 0.000 0.522 102 C N -0.223 119.260 119.300 0.306 0.000 2.422 102 C HA 0.579 5.039 4.460 0.000 0.000 0.364 102 C C 1.943 177.132 174.990 0.331 0.000 1.251 102 C CA -0.635 58.608 59.018 0.375 0.000 2.441 102 C CB 1.142 29.017 27.740 0.226 0.000 2.393 102 C HN 0.634 nan 8.230 nan 0.000 0.606 103 E N 0.161 120.580 120.200 0.364 0.000 2.106 103 E HA -0.227 4.123 4.350 0.000 0.000 0.192 103 E C 2.025 178.771 176.600 0.243 0.000 0.984 103 E CA 1.705 58.246 56.400 0.235 0.000 0.806 103 E CB -0.132 29.703 29.700 0.225 0.000 0.750 103 E HN 0.911 nan 8.360 nan 0.000 0.458 104 E N 0.141 120.468 120.200 0.212 0.000 2.077 104 E HA -0.212 4.138 4.350 0.000 0.000 0.193 104 E C 2.176 178.877 176.600 0.168 0.000 0.989 104 E CA 0.939 57.443 56.400 0.173 0.000 0.800 104 E CB -0.083 29.707 29.700 0.149 0.000 0.746 104 E HN 0.263 nan 8.360 nan 0.000 0.452 105 L N 0.873 122.200 121.223 0.173 0.000 2.093 105 L HA -0.126 4.214 4.340 0.000 0.000 0.208 105 L C 2.028 178.955 176.870 0.094 0.000 1.085 105 L CA 1.698 56.614 54.840 0.126 0.000 0.755 105 L CB -0.698 41.431 42.059 0.116 0.000 0.904 105 L HN 0.427 nan 8.230 nan 0.000 0.435 106 W N 0.122 121.368 121.300 -0.090 0.000 2.363 106 W HA -0.233 4.427 4.660 -0.000 0.000 0.296 106 W C 1.592 178.033 176.519 -0.130 0.000 1.212 106 W CA 1.355 58.577 57.345 -0.206 0.000 1.260 106 W CB -0.019 29.283 29.460 -0.264 0.000 1.131 106 W HN 0.324 nan 8.180 nan 0.000 0.530 107 N N -0.001 118.721 118.700 0.036 0.000 2.422 107 N HA -0.026 4.714 4.740 0.000 0.000 0.181 107 N C 0.153 175.677 175.510 0.023 0.000 1.080 107 N CA 0.735 53.783 53.050 -0.004 0.000 0.893 107 N CB -0.353 38.186 38.487 0.088 0.000 0.973 107 N HN -0.169 nan 8.380 nan 0.000 0.456 108 T N 1.561 116.147 114.554 0.052 0.000 2.916 108 T HA 0.046 4.396 4.350 0.000 0.000 0.303 108 T C 0.461 175.196 174.700 0.058 0.000 1.025 108 T CA -0.115 62.056 62.100 0.119 0.000 1.142 108 T CB 1.117 70.111 68.868 0.209 0.000 0.947 108 T HN 0.019 nan 8.240 nan 0.000 0.544 109 E N 4.278 124.567 120.200 0.148 0.000 2.384 109 E HA 0.141 4.491 4.350 0.000 0.000 0.266 109 E C -2.102 174.512 176.600 0.023 0.000 1.012 109 E CA -1.615 54.862 56.400 0.128 0.000 0.901 109 E CB 0.401 30.276 29.700 0.293 0.000 0.967 109 E HN 0.269 nan 8.360 nan 0.000 0.435 110 P HA -0.001 nan 4.420 nan 0.000 0.276 110 P C -0.358 176.807 177.300 -0.226 0.000 1.243 110 P CA -0.268 62.703 63.100 -0.215 0.000 0.768 110 P CB 0.968 32.472 31.700 -0.326 0.000 0.856 111 T N 3.185 117.650 114.554 -0.147 0.000 2.903 111 T HA -0.009 4.341 4.350 0.000 0.000 0.314 111 T C 0.452 174.938 174.700 -0.357 0.000 1.078 111 T CA 0.762 62.722 62.100 -0.233 0.000 1.114 111 T CB -0.564 68.240 68.868 -0.106 0.000 0.987 111 T HN 0.562 nan 8.240 nan 0.000 0.548 112 H N -0.295 118.080 119.070 -1.157 0.000 2.921 112 H HA -0.147 4.409 4.556 0.000 0.000 0.281 112 H C 0.144 174.917 175.328 -0.925 0.000 1.165 112 H CA 0.522 55.631 56.048 -1.566 0.000 1.151 112 H CB -2.356 26.972 29.762 -0.724 0.000 1.311 112 H HN 0.523 nan 8.280 nan 0.000 0.361 113 C N -0.342 118.576 119.300 -0.637 0.000 2.667 113 C HA 0.654 5.114 4.460 0.000 0.000 0.323 113 C C 0.635 175.458 174.990 -0.278 0.000 1.214 113 C CA -0.983 57.916 59.018 -0.198 0.000 1.721 113 C CB 1.031 28.661 27.740 -0.184 0.000 2.275 113 C HN 0.277 nan 8.230 nan 0.000 0.491 114 F N 2.343 122.430 119.950 0.228 0.000 2.399 114 F HA 0.607 5.134 4.527 -0.000 0.000 0.328 114 F C 0.693 176.545 175.800 0.087 0.000 1.084 114 F CA -0.205 57.851 58.000 0.094 0.000 1.053 114 F CB 1.095 40.049 39.000 -0.076 0.000 1.209 114 F HN 0.429 nan 8.300 nan 0.000 0.502 115 K N 1.600 122.054 120.400 0.090 0.000 2.546 115 K HA 0.619 4.939 4.320 0.000 0.000 0.264 115 K C -1.860 174.718 176.600 -0.036 0.000 0.937 115 K CA -1.066 55.144 56.287 -0.128 0.000 0.833 115 K CB 2.704 34.590 32.500 -1.023 0.000 1.378 115 K HN 0.636 nan 8.250 nan 0.000 0.432 116 K N -0.277 120.228 120.400 0.176 0.000 2.482 116 K HA 0.572 4.892 4.320 0.000 0.000 0.257 116 K C -0.381 176.415 176.600 0.326 0.000 0.969 116 K CA -0.556 55.856 56.287 0.207 0.000 0.842 116 K CB 2.027 34.599 32.500 0.119 0.000 1.359 116 K HN 0.901 nan 8.250 nan 0.000 0.441 117 G N 0.906 109.875 108.800 0.283 0.000 2.353 117 G HA2 -0.204 3.756 3.960 0.000 0.000 0.294 117 G HA3 -0.204 3.756 3.960 0.000 0.000 0.294 117 G C 0.293 175.345 174.900 0.253 0.000 1.077 117 G CA -0.122 45.111 45.100 0.222 0.000 1.098 117 G HN 0.825 nan 8.290 nan 0.000 0.511 118 G N -0.755 108.208 108.800 0.272 0.000 2.380 118 G HA2 0.470 4.430 3.960 0.000 0.000 0.242 118 G HA3 0.470 4.430 3.960 0.000 0.000 0.242 118 G C -0.006 174.855 174.900 -0.064 0.000 1.298 118 G CA 0.270 45.342 45.100 -0.047 0.000 0.878 118 G HN 0.705 nan 8.290 nan 0.000 0.542 119 Q N 0.214 119.952 119.800 -0.103 0.000 2.340 119 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 119 Q C 0.027 175.985 176.000 -0.070 0.000 1.031 119 Q CA -0.395 55.374 55.803 -0.057 0.000 0.804 119 Q CB 1.740 30.488 28.738 0.017 0.000 1.286 119 Q HN 0.475 nan 8.270 nan 0.000 0.448 120 T N 2.459 116.962 114.554 -0.085 0.000 2.851 120 T HA 0.429 4.779 4.350 0.000 0.000 0.298 120 T C -0.882 173.807 174.700 -0.020 0.000 0.977 120 T CA -0.067 61.996 62.100 -0.062 0.000 1.126 120 T CB 0.211 69.034 68.868 -0.075 0.000 0.916 120 T HN 0.355 nan 8.240 nan 0.000 0.529 121 V N 5.470 125.421 119.914 0.062 0.000 2.482 121 V HA 0.312 4.432 4.120 0.000 0.000 0.295 121 V C -0.364 175.774 176.094 0.073 0.000 1.026 121 V CA -0.989 61.402 62.300 0.152 0.000 0.856 121 V CB 1.817 33.828 31.823 0.313 0.000 1.001 121 V HN 0.797 nan 8.190 nan 0.000 0.424 122 Q N 3.015 122.817 119.800 0.003 0.000 2.261 122 Q HA 0.648 4.988 4.340 0.000 0.000 0.252 122 Q C -0.737 175.092 176.000 -0.285 0.000 0.915 122 Q CA -0.198 55.464 55.803 -0.236 0.000 0.915 122 Q CB 2.032 30.543 28.738 -0.377 0.000 1.204 122 Q HN 0.588 nan 8.270 nan 0.000 0.421 123 V N 3.506 123.126 119.914 -0.489 0.000 2.447 123 V HA 0.321 4.441 4.120 0.000 0.000 0.292 123 V C -1.352 174.356 176.094 -0.642 0.000 1.021 123 V CA -0.889 61.101 62.300 -0.516 0.000 0.850 123 V CB 0.447 31.896 31.823 -0.623 0.000 1.005 123 V HN 0.658 nan 8.190 nan 0.000 0.426 124 Y N 4.311 124.469 120.300 -0.237 0.000 2.341 124 Y HA 0.635 5.185 4.550 0.000 0.000 0.340 124 Y C -0.002 175.813 175.900 -0.141 0.000 0.997 124 Y CA -0.623 57.398 58.100 -0.131 0.000 1.149 124 Y CB 0.936 39.361 38.460 -0.058 0.000 1.171 124 Y HN 0.498 nan 8.280 nan 0.000 0.494 125 F N 1.812 121.886 119.950 0.206 0.000 2.377 125 F HA 0.246 4.773 4.527 0.000 0.000 0.328 125 F C 0.646 176.561 175.800 0.192 0.000 1.094 125 F CA -0.730 57.409 58.000 0.231 0.000 1.093 125 F CB 0.839 39.962 39.000 0.205 0.000 1.214 125 F HN 0.561 nan 8.300 nan 0.000 0.518 126 D N 1.028 121.655 120.400 0.378 0.000 3.070 126 D HA -0.198 4.442 4.640 0.000 0.000 0.220 126 D C 1.354 177.749 176.300 0.159 0.000 1.176 126 D CA 1.705 55.849 54.000 0.240 0.000 0.924 126 D CB -1.374 39.555 40.800 0.215 0.000 1.124 126 D HN 1.054 nan 8.370 nan 0.000 0.411 127 G N -0.045 108.846 108.800 0.152 0.000 2.187 127 G HA2 -0.456 3.504 3.960 0.000 0.000 0.261 127 G HA3 -0.456 3.504 3.960 0.000 0.000 0.261 127 G C 0.995 175.934 174.900 0.065 0.000 1.000 127 G CA 0.809 45.961 45.100 0.086 0.000 0.718 127 G HN 0.503 nan 8.290 nan 0.000 0.519 128 N N 0.799 119.565 118.700 0.112 0.000 2.309 128 N HA -0.055 4.686 4.740 0.000 0.000 0.182 128 N C 1.534 177.076 175.510 0.053 0.000 1.018 128 N CA 1.625 54.727 53.050 0.087 0.000 0.876 128 N CB -0.335 38.223 38.487 0.120 0.000 0.972 128 N HN 0.750 nan 8.380 nan 0.000 0.434 129 K N -0.707 119.721 120.400 0.047 0.000 3.495 129 K HA -0.189 4.131 4.320 0.000 0.000 0.315 129 K C -0.767 175.885 176.600 0.088 0.000 1.301 129 K CA 1.925 58.167 56.287 -0.075 0.000 0.985 129 K CB -1.079 31.309 32.500 -0.187 0.000 1.244 129 K HN 0.596 nan 8.250 nan 0.000 0.433 130 D N -1.999 118.477 120.400 0.127 0.000 2.530 130 D HA 0.003 4.643 4.640 0.000 0.000 0.290 130 D C -0.340 176.002 176.300 0.071 0.000 1.398 130 D CA -0.490 53.571 54.000 0.101 0.000 0.848 130 D CB -0.346 40.480 40.800 0.044 0.000 1.279 130 D HN 0.110 nan 8.370 nan 0.000 0.483 131 N N 1.580 120.348 118.700 0.112 0.000 2.968 131 N HA 0.142 4.882 4.740 0.000 0.000 0.271 131 N C -1.468 174.137 175.510 0.160 0.000 1.174 131 N CA -0.144 52.955 53.050 0.081 0.000 1.096 131 N CB -0.194 38.366 38.487 0.122 0.000 1.403 131 N HN 0.219 nan 8.380 nan 0.000 0.522 132 C N 3.861 123.177 119.300 0.025 0.000 2.456 132 C HA 0.689 5.149 4.460 0.000 0.000 0.325 132 C C -0.894 174.002 174.990 -0.157 0.000 1.217 132 C CA -0.795 58.181 59.018 -0.069 0.000 1.687 132 C CB 0.505 28.169 27.740 -0.128 0.000 2.270 132 C HN 0.525 nan 8.230 nan 0.000 0.499 133 M N 4.619 124.095 119.600 -0.207 0.000 2.204 133 M HA 0.298 4.778 4.480 0.000 0.000 0.293 133 M C -0.263 175.712 176.300 -0.543 0.000 0.994 133 M CA 0.040 55.133 55.300 -0.346 0.000 0.925 133 M CB 1.846 34.324 32.600 -0.204 0.000 1.577 133 M HN 0.680 nan 8.290 nan 0.000 0.439 134 T N 3.513 117.762 114.554 -0.510 0.000 2.845 134 T HA 0.648 4.998 4.350 0.000 0.000 0.288 134 T C -0.885 173.509 174.700 -0.510 0.000 0.980 134 T CA 0.074 61.937 62.100 -0.396 0.000 1.071 134 T CB 0.648 69.374 68.868 -0.237 0.000 0.941 134 T HN 0.356 nan 8.240 nan 0.000 0.487 135 Y N 0.296 120.584 120.300 -0.020 0.000 2.633 135 Y HA 0.606 5.156 4.550 0.000 0.000 0.339 135 Y C -0.193 175.682 175.900 -0.041 0.000 1.045 135 Y CA -1.264 56.852 58.100 0.026 0.000 1.098 135 Y CB 1.526 40.064 38.460 0.130 0.000 1.296 135 Y HN 0.231 nan 8.280 nan 0.000 0.494 136 V N 1.895 121.853 119.914 0.074 0.000 2.347 136 V HA 0.620 4.740 4.120 0.000 0.000 0.280 136 V C -0.431 175.472 176.094 -0.320 0.000 1.021 136 V CA -0.820 61.311 62.300 -0.281 0.000 0.847 136 V CB 0.984 32.389 31.823 -0.698 0.000 0.990 136 V HN 0.797 nan 8.190 nan 0.000 0.444 137 A N 5.633 128.350 122.820 -0.172 0.000 2.444 137 A HA 0.548 4.868 4.320 0.000 0.000 0.332 137 A C -0.631 176.935 177.584 -0.031 0.000 1.430 137 A CA -0.560 51.477 52.037 -0.001 0.000 0.975 137 A CB -0.057 19.058 19.000 0.192 0.000 1.147 137 A HN 0.833 nan 8.150 nan 0.000 0.524 138 W N 1.985 123.397 121.300 0.188 0.000 2.322 138 W HA 0.159 4.819 4.660 0.000 0.000 0.328 138 W C 0.302 176.870 176.519 0.082 0.000 1.395 138 W CA -0.358 57.048 57.345 0.101 0.000 1.267 138 W CB 0.365 29.840 29.460 0.026 0.000 1.259 138 W HN 0.687 nan 8.180 nan 0.000 0.560 139 D N 1.412 121.983 120.400 0.285 0.000 2.178 139 D HA -0.099 4.541 4.640 0.000 0.000 0.201 139 D C 0.183 176.556 176.300 0.122 0.000 0.980 139 D CA 1.251 55.357 54.000 0.176 0.000 0.842 139 D CB 0.137 41.021 40.800 0.139 0.000 0.948 139 D HN 0.114 nan 8.370 nan 0.000 0.472 140 S N -0.400 115.383 115.700 0.137 0.000 2.614 140 S HA 0.482 4.952 4.470 0.000 0.000 0.288 140 S C -0.583 173.992 174.600 -0.042 0.000 1.137 140 S CA -0.789 57.391 58.200 -0.034 0.000 0.992 140 S CB 2.877 66.013 63.200 -0.108 0.000 1.026 140 S HN -0.193 nan 8.310 nan 0.000 0.486 141 V N 3.837 123.651 119.914 -0.166 0.000 2.448 141 V HA 0.447 4.567 4.120 0.000 0.000 0.295 141 V C -1.509 174.480 176.094 -0.175 0.000 1.025 141 V CA -0.655 61.538 62.300 -0.178 0.000 0.859 141 V CB 0.980 32.579 31.823 -0.373 0.000 0.988 141 V HN 0.858 nan 8.190 nan 0.000 0.431 142 Y N 5.593 125.927 120.300 0.057 0.000 2.417 142 Y HA 0.596 5.146 4.550 -0.000 0.000 0.336 142 Y C -0.066 176.082 175.900 0.415 0.000 0.961 142 Y CA -0.869 57.357 58.100 0.210 0.000 1.215 142 Y CB 0.831 39.483 38.460 0.320 0.000 1.120 142 Y HN 0.713 nan 8.280 nan 0.000 0.499 143 Y N 0.434 120.940 120.300 0.344 0.000 2.549 143 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 143 Y C -0.512 175.255 175.900 -0.222 0.000 1.053 143 Y CA -2.198 55.967 58.100 0.109 0.000 1.105 143 Y CB 1.269 39.785 38.460 0.093 0.000 1.258 143 Y HN 0.504 nan 8.280 nan 0.000 0.478 144 M N 4.124 123.365 119.600 -0.598 0.000 2.180 144 M HA 0.290 4.771 4.480 0.000 0.000 0.358 144 M C -0.105 176.068 176.300 -0.211 0.000 1.233 144 M CA -0.295 54.467 55.300 -0.897 0.000 1.114 144 M CB 0.922 32.866 32.600 -1.093 0.000 1.594 144 M HN 1.064 nan 8.290 nan 0.000 0.467 145 T N 0.004 114.450 114.554 -0.180 0.000 2.754 145 T HA 0.121 4.471 4.350 0.000 0.000 0.286 145 T C 0.653 175.329 174.700 -0.040 0.000 0.997 145 T CA -0.383 61.726 62.100 0.014 0.000 0.982 145 T CB 0.749 69.632 68.868 0.025 0.000 1.027 145 T HN 0.782 nan 8.240 nan 0.000 0.529 146 D N 0.493 120.889 120.400 -0.007 0.000 2.158 146 D HA -0.120 4.520 4.640 0.000 0.000 0.197 146 D C 2.198 178.481 176.300 -0.029 0.000 0.995 146 D CA 1.691 55.675 54.000 -0.027 0.000 0.846 146 D CB -0.495 40.293 40.800 -0.020 0.000 0.941 146 D HN 0.699 nan 8.370 nan 0.000 0.456 147 A N -0.789 122.018 122.820 -0.021 0.000 1.969 147 A HA 0.297 4.617 4.320 0.000 0.000 0.218 147 A C 1.913 179.482 177.584 -0.024 0.000 1.169 147 A CA 1.543 53.571 52.037 -0.015 0.000 0.635 147 A CB -0.389 18.609 19.000 -0.002 0.000 0.810 147 A HN 0.571 nan 8.150 nan 0.000 0.445 148 G N -1.404 107.361 108.800 -0.059 0.000 2.157 148 G HA2 -0.012 3.948 3.960 0.000 0.000 0.118 148 G HA3 -0.012 3.948 3.960 0.000 0.000 0.118 148 G C 0.175 175.032 174.900 -0.072 0.000 1.032 148 G CA 0.350 45.405 45.100 -0.075 0.000 0.697 148 G HN 1.322 nan 8.290 nan 0.000 0.495 149 T N -2.446 112.048 114.554 -0.101 0.000 2.950 149 T HA 0.707 5.057 4.350 0.000 0.000 0.288 149 T C -0.322 174.287 174.700 -0.151 0.000 1.035 149 T CA -0.918 61.174 62.100 -0.014 0.000 1.028 149 T CB 2.004 70.895 68.868 0.039 0.000 1.109 149 T HN 0.341 nan 8.240 nan 0.000 0.514 150 W N 0.594 121.928 121.300 0.057 0.000 2.496 150 W HA 0.619 5.280 4.660 0.000 0.000 0.327 150 W C -0.279 176.295 176.519 0.091 0.000 1.086 150 W CA -0.039 57.349 57.345 0.072 0.000 1.222 150 W CB 1.398 30.959 29.460 0.169 0.000 1.304 150 W HN 0.805 nan 8.180 nan 0.000 0.547 151 D N 1.647 122.045 120.400 -0.004 0.000 2.819 151 D HA 0.259 4.899 4.640 0.000 0.000 0.232 151 D C -1.514 174.583 176.300 -0.337 0.000 1.160 151 D CA -0.852 53.071 54.000 -0.129 0.000 0.858 151 D CB 1.589 42.120 40.800 -0.449 0.000 1.610 151 D HN 0.242 nan 8.370 nan 0.000 0.481 152 K N 2.261 122.474 120.400 -0.311 0.000 2.265 152 K HA 0.574 4.894 4.320 0.000 0.000 0.267 152 K C -1.200 175.275 176.600 -0.207 0.000 0.994 152 K CA -0.432 55.485 56.287 -0.615 0.000 0.860 152 K CB 1.444 33.206 32.500 -1.231 0.000 1.099 152 K HN 0.414 nan 8.250 nan 0.000 0.448 153 T N 1.691 116.189 114.554 -0.094 0.000 2.906 153 T HA 0.654 5.004 4.350 0.000 0.000 0.295 153 T C -1.014 173.700 174.700 0.024 0.000 1.075 153 T CA -0.556 61.587 62.100 0.072 0.000 1.005 153 T CB 1.400 70.452 68.868 0.307 0.000 1.136 153 T HN 0.680 nan 8.240 nan 0.000 0.498 154 A N 1.868 124.716 122.820 0.046 0.000 2.287 154 A HA 0.648 4.968 4.320 0.000 0.000 0.273 154 A C 0.395 178.011 177.584 0.052 0.000 1.091 154 A CA -0.296 51.763 52.037 0.036 0.000 0.817 154 A CB 0.079 19.089 19.000 0.016 0.000 1.069 154 A HN 0.814 nan 8.150 nan 0.000 0.492 155 T N 0.403 114.990 114.554 0.055 0.000 2.875 155 T HA 0.492 4.843 4.350 0.000 0.000 0.284 155 T C -0.486 174.097 174.700 -0.195 0.000 0.995 155 T CA -0.054 62.060 62.100 0.024 0.000 1.060 155 T CB 0.452 69.441 68.868 0.201 0.000 0.967 155 T HN 0.685 nan 8.240 nan 0.000 0.476 156 C N 2.560 121.548 119.300 -0.519 0.000 2.561 156 C HA 0.773 5.233 4.460 0.000 0.000 0.319 156 C C -0.046 174.565 174.990 -0.632 0.000 1.198 156 C CA -0.845 57.757 59.018 -0.694 0.000 1.665 156 C CB 1.228 28.366 27.740 -1.002 0.000 2.258 156 C HN 0.682 nan 8.230 nan 0.000 0.493 157 V N 2.717 122.406 119.914 -0.376 0.000 2.581 157 V HA 0.866 4.986 4.120 0.000 0.000 0.303 157 V C 0.105 176.235 176.094 0.060 0.000 1.041 157 V CA -0.069 62.142 62.300 -0.149 0.000 0.907 157 V CB 1.639 33.342 31.823 -0.200 0.000 0.994 157 V HN 1.112 nan 8.190 nan 0.000 0.442 158 S N 1.140 116.968 115.700 0.214 0.000 2.688 158 S HA 0.394 4.864 4.470 0.000 0.000 0.275 158 S C 0.556 175.387 174.600 0.385 0.000 1.175 158 S CA -0.549 57.825 58.200 0.289 0.000 0.818 158 S CB 1.465 64.873 63.200 0.347 0.000 1.157 158 S HN 0.759 nan 8.310 nan 0.000 0.482 159 H N 0.627 119.881 119.070 0.307 0.000 2.423 159 H HA 0.064 4.620 4.556 0.000 0.000 0.297 159 H C 2.074 177.796 175.328 0.656 0.000 1.075 159 H CA 1.753 58.075 56.048 0.455 0.000 1.342 159 H CB 0.034 29.917 29.762 0.202 0.000 1.395 159 H HN 0.687 nan 8.280 nan 0.000 0.530 160 R N 0.282 121.030 120.500 0.413 0.000 2.092 160 R HA -0.007 4.333 4.340 0.000 0.000 0.231 160 R C 0.536 176.699 176.300 -0.228 0.000 1.119 160 R CA 1.114 57.295 56.100 0.134 0.000 0.970 160 R CB 0.244 30.427 30.300 -0.195 0.000 0.864 160 R HN 0.448 nan 8.270 nan 0.000 0.440 161 G N -0.976 107.631 108.800 -0.322 0.000 2.368 161 G HA2 0.139 4.099 3.960 0.000 0.000 0.269 161 G HA3 0.139 4.099 3.960 0.000 0.000 0.269 161 G C -1.799 172.814 174.900 -0.478 0.000 1.291 161 G CA -0.867 43.524 45.100 -1.181 0.000 0.903 161 G HN 0.053 nan 8.290 nan 0.000 0.483 162 L N 1.181 122.034 121.223 -0.617 0.000 2.295 162 L HA 0.767 5.107 4.340 0.000 0.000 0.285 162 L C -0.240 176.271 176.870 -0.599 0.000 1.035 162 L CA -0.929 53.580 54.840 -0.552 0.000 0.806 162 L CB 1.370 42.971 42.059 -0.763 0.000 1.214 162 L HN 0.817 nan 8.230 nan 0.000 0.426 163 Y N 2.121 122.072 120.300 -0.581 0.000 2.625 163 Y HA 0.709 5.259 4.550 0.000 0.000 0.338 163 Y C -1.376 174.487 175.900 -0.061 0.000 1.123 163 Y CA -1.598 56.173 58.100 -0.548 0.000 1.046 163 Y CB 1.349 38.903 38.460 -1.510 0.000 1.299 163 Y HN 0.464 nan 8.280 nan 0.000 0.464 164 Y N -0.764 119.515 120.300 -0.035 0.000 2.524 164 Y HA 0.750 5.300 4.550 0.000 0.000 0.347 164 Y C -1.658 174.247 175.900 0.008 0.000 1.005 164 Y CA -1.952 56.119 58.100 -0.048 0.000 1.025 164 Y CB 1.586 40.070 38.460 0.039 0.000 1.275 164 Y HN 0.509 nan 8.280 nan 0.000 0.460 165 V N 3.552 123.485 119.914 0.032 0.000 2.352 165 V HA 0.124 4.244 4.120 0.000 0.000 0.253 165 V C 0.134 176.165 176.094 -0.105 0.000 1.083 165 V CA -0.419 61.865 62.300 -0.028 0.000 0.993 165 V CB -0.127 31.732 31.823 0.060 0.000 1.111 165 V HN 0.727 nan 8.190 nan 0.000 0.490 166 K N 4.556 124.735 120.400 -0.369 0.000 2.263 166 K HA 0.228 4.548 4.320 0.000 0.000 0.282 166 K C 0.369 176.843 176.600 -0.210 0.000 1.089 166 K CA -0.255 55.672 56.287 -0.600 0.000 0.907 166 K CB 0.071 32.129 32.500 -0.736 0.000 1.148 166 K HN 0.747 nan 8.250 nan 0.000 0.470 167 E N 2.880 123.079 120.200 -0.003 0.000 2.183 167 E HA -0.303 4.048 4.350 0.000 0.000 0.196 167 E C 0.645 177.295 176.600 0.082 0.000 1.364 167 E CA 0.573 57.036 56.400 0.106 0.000 0.700 167 E CB -1.256 28.501 29.700 0.095 0.000 1.106 167 E HN 1.185 nan 8.360 nan 0.000 0.347 168 G N -0.182 108.665 108.800 0.078 0.000 2.458 168 G HA2 -0.419 3.541 3.960 0.000 0.000 0.237 168 G HA3 -0.419 3.541 3.960 0.000 0.000 0.237 168 G C 0.007 174.943 174.900 0.059 0.000 1.113 168 G CA 0.374 45.516 45.100 0.069 0.000 0.655 168 G HN 0.440 nan 8.290 nan 0.000 0.513 169 Y N 2.723 122.970 120.300 -0.090 0.000 2.465 169 Y HA 0.461 5.011 4.550 0.000 0.000 0.331 169 Y C 0.586 176.382 175.900 -0.173 0.000 1.102 169 Y CA -0.304 57.723 58.100 -0.121 0.000 1.358 169 Y CB 0.444 38.822 38.460 -0.138 0.000 1.213 169 Y HN 0.199 nan 8.280 nan 0.000 0.525 170 N N 3.610 122.176 118.700 -0.222 0.000 2.399 170 N HA 0.090 4.831 4.740 0.000 0.000 0.259 170 N C -0.929 174.445 175.510 -0.228 0.000 1.160 170 N CA 0.160 53.064 53.050 -0.243 0.000 0.946 170 N CB 0.544 38.802 38.487 -0.381 0.000 1.156 170 N HN 0.475 nan 8.380 nan 0.000 0.489 171 T N 3.309 117.675 114.554 -0.314 0.000 2.772 171 T HA 0.367 4.717 4.350 0.000 0.000 0.288 171 T C -0.068 174.496 174.700 -0.227 0.000 0.994 171 T CA -0.391 61.549 62.100 -0.266 0.000 0.951 171 T CB 0.036 68.589 68.868 -0.525 0.000 0.933 171 T HN 0.144 nan 8.240 nan 0.000 0.447 172 F N 3.437 123.355 119.950 -0.053 0.000 2.411 172 F HA 0.297 4.824 4.527 -0.000 0.000 0.350 172 F C 1.064 176.889 175.800 0.041 0.000 1.114 172 F CA -0.909 57.067 58.000 -0.040 0.000 1.135 172 F CB 0.664 39.573 39.000 -0.153 0.000 1.120 172 F HN 0.707 nan 8.300 nan 0.000 0.495 173 Y N 1.300 121.711 120.300 0.185 0.000 2.507 173 Y HA 0.473 5.023 4.550 0.000 0.000 0.263 173 Y C 0.038 175.988 175.900 0.084 0.000 1.093 173 Y CA -0.225 57.969 58.100 0.156 0.000 1.285 173 Y CB 0.232 38.825 38.460 0.222 0.000 1.115 173 Y HN 0.108 nan 8.280 nan 0.000 0.533 174 I N 2.618 122.999 120.570 -0.314 0.000 2.410 174 I HA 0.299 4.469 4.170 0.000 0.000 0.286 174 I C -1.017 174.857 176.117 -0.405 0.000 1.009 174 I CA -1.256 59.849 61.300 -0.325 0.000 1.111 174 I CB 1.444 39.144 38.000 -0.499 0.000 1.262 174 I HN 0.222 nan 8.210 nan 0.000 0.443 175 E N 5.607 125.642 120.200 -0.274 0.000 2.073 175 E HA 0.330 4.680 4.350 0.000 0.000 0.269 175 E C 0.462 176.902 176.600 -0.266 0.000 0.917 175 E CA -0.286 55.924 56.400 -0.316 0.000 0.757 175 E CB 1.100 30.670 29.700 -0.217 0.000 1.111 175 E HN 0.426 nan 8.360 nan 0.000 0.410 176 F N 2.643 122.346 119.950 -0.412 0.000 2.216 176 F HA -0.214 4.313 4.527 0.000 0.000 0.300 176 F C 2.363 177.580 175.800 -0.971 0.000 1.085 176 F CA 0.676 58.233 58.000 -0.739 0.000 1.326 176 F CB 0.046 38.419 39.000 -1.046 0.000 1.027 176 F HN 0.403 nan 8.300 nan 0.000 0.497 177 K N -0.328 119.743 120.400 -0.549 0.000 2.288 177 K HA -0.096 4.224 4.320 0.000 0.000 0.201 177 K C 1.958 178.468 176.600 -0.150 0.000 1.048 177 K CA 1.423 57.502 56.287 -0.346 0.000 0.956 177 K CB -0.222 32.339 32.500 0.102 0.000 0.746 177 K HN 0.021 nan 8.250 nan 0.000 0.461 178 S N 0.567 116.179 115.700 -0.147 0.000 2.446 178 S HA -0.006 4.464 4.470 0.000 0.000 0.225 178 S C 1.548 176.073 174.600 -0.125 0.000 1.016 178 S CA 0.419 58.555 58.200 -0.107 0.000 0.943 178 S CB -0.075 63.069 63.200 -0.093 0.000 0.786 178 S HN 0.333 nan 8.310 nan 0.000 0.508 179 E N 0.163 120.300 120.200 -0.104 0.000 2.358 179 E HA -0.022 4.328 4.350 0.000 0.000 0.195 179 E C 2.012 178.504 176.600 -0.179 0.000 1.010 179 E CA 0.242 56.600 56.400 -0.070 0.000 0.856 179 E CB -0.412 29.419 29.700 0.220 0.000 0.795 179 E HN 0.523 nan 8.360 nan 0.000 0.504 180 C N 0.716 119.983 119.300 -0.056 0.000 2.475 180 C HA -0.003 4.457 4.460 0.000 0.000 0.279 180 C C 2.495 177.431 174.990 -0.090 0.000 1.322 180 C CA 0.465 59.524 59.018 0.068 0.000 1.734 180 C CB -0.492 27.382 27.740 0.224 0.000 2.005 180 C HN 0.435 nan 8.230 nan 0.000 0.495 181 E N 0.146 120.280 120.200 -0.110 0.000 2.409 181 E HA -0.160 4.190 4.350 0.000 0.000 0.198 181 E C 1.984 178.444 176.600 -0.233 0.000 1.024 181 E CA 0.703 57.035 56.400 -0.112 0.000 0.861 181 E CB 0.046 29.703 29.700 -0.071 0.000 0.788 181 E HN 0.591 nan 8.360 nan 0.000 0.521 182 K N -0.905 119.214 120.400 -0.468 0.000 2.103 182 K HA -0.115 4.205 4.320 0.000 0.000 0.204 182 K C 0.777 176.936 176.600 -0.736 0.000 1.052 182 K CA 1.315 57.158 56.287 -0.738 0.000 0.945 182 K CB 0.193 31.945 32.500 -1.245 0.000 0.722 182 K HN 0.212 nan 8.250 nan 0.000 0.443 183 Y N -0.848 119.311 120.300 -0.235 0.000 2.941 183 Y HA 0.270 4.820 4.550 0.000 0.000 0.133 183 Y C 1.490 177.317 175.900 -0.121 0.000 0.874 183 Y CA -0.781 57.178 58.100 -0.236 0.000 1.843 183 Y CB -0.824 37.368 38.460 -0.446 0.000 1.233 183 Y HN -0.117 nan 8.280 nan 0.000 0.325 187 G N 1.863 110.830 108.800 0.277 0.000 2.137 187 G HA2 -0.106 3.854 3.960 0.000 0.000 0.237 187 G HA3 -0.106 3.854 3.960 0.000 0.000 0.237 187 G C 0.013 175.076 174.900 0.271 0.000 1.002 187 G CA 0.498 45.822 45.100 0.374 0.000 0.702 187 G HN 1.645 nan 8.290 nan 0.000 0.515 188 T N -1.743 112.991 114.554 0.300 0.000 2.779 188 T HA 0.684 5.034 4.350 0.000 0.000 0.280 188 T C -0.409 174.476 174.700 0.309 0.000 0.987 188 T CA -0.205 61.972 62.100 0.129 0.000 0.966 188 T CB 1.668 70.590 68.868 0.090 0.000 0.933 188 T HN 1.509 nan 8.240 nan 0.000 0.442 189 W N 1.102 122.439 121.300 0.062 0.000 3.167 189 W HA 0.779 5.439 4.660 0.000 0.000 0.324 189 W C -1.428 175.033 176.519 -0.096 0.000 1.230 189 W CA -1.113 56.142 57.345 -0.151 0.000 1.184 189 W CB 1.292 30.465 29.460 -0.478 0.000 1.414 189 W HN 0.772 nan 8.180 nan 0.000 0.551 190 E N 2.000 122.274 120.200 0.123 0.000 2.218 190 E HA 0.512 4.862 4.350 0.000 0.000 0.263 190 E C -1.379 175.367 176.600 0.244 0.000 0.879 190 E CA -0.841 55.672 56.400 0.189 0.000 0.762 190 E CB 2.069 31.943 29.700 0.289 0.000 1.166 190 E HN 0.453 nan 8.360 nan 0.000 0.415 191 V N 4.312 124.337 119.914 0.184 0.000 2.567 191 V HA 0.256 4.376 4.120 0.000 0.000 0.289 191 V C -0.107 176.122 176.094 0.226 0.000 1.049 191 V CA -0.385 62.020 62.300 0.176 0.000 0.969 191 V CB 1.264 33.213 31.823 0.211 0.000 0.995 191 V HN 0.703 nan 8.190 nan 0.000 0.471 192 H N 4.063 123.218 119.070 0.143 0.000 2.953 192 H HA 0.281 4.838 4.556 0.000 0.000 0.290 192 H C -1.398 174.048 175.328 0.197 0.000 1.113 192 H CA -0.299 55.851 56.048 0.169 0.000 1.454 192 H CB 1.420 31.282 29.762 0.168 0.000 1.525 192 H HN 0.659 nan 8.280 nan 0.000 0.505 193 F N 3.373 123.385 119.950 0.103 0.000 2.344 193 F HA 0.345 4.872 4.527 0.000 0.000 0.344 193 F C 1.051 176.889 175.800 0.064 0.000 1.140 193 F CA 0.678 58.727 58.000 0.082 0.000 1.256 193 F CB -0.090 38.951 39.000 0.069 0.000 1.573 193 F HN 0.882 nan 8.300 nan 0.000 0.547 194 G N 3.754 112.497 108.800 -0.094 0.000 2.588 194 G HA2 -0.433 3.527 3.960 0.000 0.000 0.273 194 G HA3 -0.433 3.527 3.960 0.000 0.000 0.273 194 G C 0.797 175.722 174.900 0.043 0.000 1.211 194 G CA 0.562 45.620 45.100 -0.071 0.000 0.958 194 G HN 0.487 nan 8.290 nan 0.000 0.543 195 N N 2.139 120.865 118.700 0.043 0.000 2.182 195 N HA 0.079 4.819 4.740 0.000 0.000 0.186 195 N C 1.062 176.591 175.510 0.030 0.000 1.036 195 N CA 1.343 54.421 53.050 0.047 0.000 0.850 195 N CB -0.327 38.181 38.487 0.036 0.000 1.010 195 N HN 0.898 nan 8.380 nan 0.000 0.432 196 N N 0.364 119.092 118.700 0.046 0.000 2.453 196 N HA 0.121 4.861 4.740 0.000 0.000 0.253 196 N C -0.128 175.363 175.510 -0.032 0.000 1.252 196 N CA -0.443 52.620 53.050 0.021 0.000 0.917 196 N CB 0.599 39.121 38.487 0.058 0.000 1.117 196 N HN -0.183 nan 8.380 nan 0.000 0.442 197 V N 0.000 119.864 119.914 -0.084 0.000 2.409 197 V HA 0.000 4.120 4.120 0.000 0.000 0.244 197 V CA 0.000 62.214 62.300 -0.144 0.000 1.235 197 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 197 V HN 0.000 nan 8.190 nan 0.000 0.556