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 2ipt_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSFSGFSLS TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDKSYN PSLKSQLTIS KDAARNQVFL RVDTADTATY YcVRRAHTTF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCGG TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 0.808 120.644 119.914 -0.130 0.000 2.498 2 V HA 0.900 5.036 4.120 0.026 0.000 0.279 2 V C 0.051 176.120 176.094 -0.042 0.000 1.048 2 V CA 1.067 63.296 62.300 -0.118 0.000 0.967 2 V CB 0.679 32.261 31.823 -0.402 0.000 0.988 2 V HN 1.923 nan 8.190 nan 0.000 0.473 3 T N 4.589 119.202 114.554 0.098 0.000 2.900 3 T HA 0.783 5.149 4.350 0.026 0.000 0.295 3 T C -1.002 173.819 174.700 0.202 0.000 1.044 3 T CA -0.790 61.385 62.100 0.125 0.000 0.995 3 T CB 1.549 70.473 68.868 0.092 0.000 1.072 3 T HN 0.747 nan 8.240 nan 0.000 0.473 4 L N 1.866 123.199 121.223 0.183 0.000 2.410 4 L HA 0.656 5.012 4.340 0.026 0.000 0.270 4 L C -0.356 176.594 176.870 0.134 0.000 0.983 4 L CA -0.740 54.207 54.840 0.179 0.000 0.822 4 L CB 2.257 44.401 42.059 0.142 0.000 1.285 4 L HN 0.663 nan 8.230 nan 0.000 0.409 5 K N 2.412 122.878 120.400 0.110 0.000 2.545 5 K HA 0.528 4.863 4.320 0.026 0.000 0.252 5 K C -1.145 175.518 176.600 0.106 0.000 0.948 5 K CA -0.750 55.597 56.287 0.100 0.000 0.827 5 K CB 2.137 34.683 32.500 0.076 0.000 1.128 5 K HN 0.391 nan 8.250 nan 0.000 0.429 6 E N 0.934 121.216 120.200 0.138 0.000 2.283 6 E HA 0.400 4.766 4.350 0.026 0.000 0.271 6 E C -0.653 176.054 176.600 0.178 0.000 1.031 6 E CA -0.506 56.022 56.400 0.213 0.000 0.868 6 E CB 1.436 31.314 29.700 0.298 0.000 1.094 6 E HN 0.546 nan 8.360 nan 0.000 0.401 7 S N -0.211 115.606 115.700 0.195 0.000 2.556 7 S HA 0.923 5.409 4.470 0.026 0.000 0.271 7 S C -0.243 174.413 174.600 0.093 0.000 1.135 7 S CA -0.689 57.584 58.200 0.121 0.000 0.858 7 S CB 2.031 65.287 63.200 0.094 0.000 1.114 7 S HN 0.674 nan 8.310 nan 0.000 0.468 8 G N 0.232 109.057 108.800 0.041 0.000 2.606 8 G HA2 0.685 4.661 3.960 0.026 0.000 0.300 8 G HA3 0.685 4.661 3.960 0.026 0.000 0.300 8 G C -2.595 172.296 174.900 -0.015 0.000 1.360 8 G CA -0.981 44.108 45.100 -0.018 0.000 0.783 8 G HN 0.570 nan 8.290 nan 0.000 0.484 9 P HA 0.157 nan 4.420 nan 0.000 0.245 9 P C 1.475 178.772 177.300 -0.006 0.000 1.206 9 P CA 1.445 64.531 63.100 -0.023 0.000 0.781 9 P CB 0.597 32.274 31.700 -0.039 0.000 0.994 10 G N 1.142 109.941 108.800 -0.002 0.000 4.148 10 G HA2 -0.318 3.658 3.960 0.026 0.000 0.221 10 G HA3 -0.318 3.658 3.960 0.026 0.000 0.221 10 G C 0.003 174.921 174.900 0.030 0.000 1.373 10 G CA 0.312 45.421 45.100 0.015 0.000 0.940 10 G HN 0.548 nan 8.290 nan 0.000 0.610 11 I N 1.250 121.841 120.570 0.035 0.000 2.619 11 I HA 0.626 4.812 4.170 0.026 0.000 0.292 11 I C -1.043 175.100 176.117 0.044 0.000 1.100 11 I CA -1.289 60.050 61.300 0.065 0.000 1.043 11 I CB 1.600 39.664 38.000 0.106 0.000 1.239 11 I HN 0.559 nan 8.210 nan 0.000 0.420 12 L N 4.823 126.072 121.223 0.043 0.000 2.403 12 L HA 0.654 5.010 4.340 0.026 0.000 0.253 12 L C -0.997 175.887 176.870 0.023 0.000 1.045 12 L CA -1.150 53.702 54.840 0.019 0.000 0.845 12 L CB 0.800 42.852 42.059 -0.013 0.000 1.447 12 L HN 0.406 nan 8.230 nan 0.000 0.411 13 K N 0.223 120.625 120.400 0.004 0.000 2.098 13 K HA 0.595 4.931 4.320 0.026 0.000 0.261 13 K C -2.472 174.119 176.600 -0.016 0.000 0.987 13 K CA -1.591 54.691 56.287 -0.009 0.000 0.916 13 K CB 0.748 33.238 32.500 -0.017 0.000 1.039 13 K HN 0.393 nan 8.250 nan 0.000 0.455 14 P HA -0.042 nan 4.420 nan 0.000 0.264 14 P C -0.376 176.910 177.300 -0.025 0.000 1.183 14 P CA 0.674 63.761 63.100 -0.022 0.000 0.763 14 P CB 0.652 32.335 31.700 -0.028 0.000 0.807 15 S N -1.015 114.671 115.700 -0.024 0.000 2.205 15 S HA -0.160 4.325 4.470 0.026 0.000 0.252 15 S C 0.479 175.061 174.600 -0.030 0.000 1.223 15 S CA 0.684 58.868 58.200 -0.027 0.000 1.349 15 S CB -1.392 61.793 63.200 -0.026 0.000 1.671 15 S HN 0.633 nan 8.310 nan 0.000 0.604 16 Q N 0.781 120.563 119.800 -0.031 0.000 2.316 16 Q HA 0.460 4.816 4.340 0.026 0.000 0.215 16 Q C -0.128 175.844 176.000 -0.048 0.000 1.020 16 Q CA 0.183 55.964 55.803 -0.036 0.000 0.970 16 Q CB 0.427 29.145 28.738 -0.032 0.000 1.187 16 Q HN 0.255 nan 8.270 nan 0.000 0.546 17 T N 1.663 116.184 114.554 -0.056 0.000 2.758 17 T HA 0.327 4.693 4.350 0.026 0.000 0.285 17 T C -0.835 173.811 174.700 -0.091 0.000 0.981 17 T CA -0.573 61.484 62.100 -0.072 0.000 0.965 17 T CB 0.466 69.292 68.868 -0.069 0.000 0.927 17 T HN 0.233 nan 8.240 nan 0.000 0.448 18 L N 4.030 125.181 121.223 -0.121 0.000 2.281 18 L HA 0.517 4.873 4.340 0.026 0.000 0.285 18 L C -0.236 176.519 176.870 -0.191 0.000 1.074 18 L CA 0.300 55.037 54.840 -0.172 0.000 0.817 18 L CB 0.732 42.644 42.059 -0.246 0.000 1.168 18 L HN 0.497 nan 8.230 nan 0.000 0.434 19 S N 6.425 122.025 115.700 -0.167 0.000 2.566 19 S HA 0.636 5.122 4.470 0.026 0.000 0.324 19 S C -0.439 174.072 174.600 -0.149 0.000 1.081 19 S CA -0.506 57.608 58.200 -0.145 0.000 1.105 19 S CB 0.667 63.810 63.200 -0.096 0.000 0.981 19 S HN 0.535 nan 8.310 nan 0.000 0.464 20 L N 2.552 123.641 121.223 -0.223 0.000 2.334 20 L HA 0.662 5.018 4.340 0.026 0.000 0.272 20 L C 0.128 177.039 176.870 0.069 0.000 1.020 20 L CA -0.485 54.225 54.840 -0.217 0.000 0.812 20 L CB 1.866 43.509 42.059 -0.694 0.000 1.264 20 L HN 0.450 nan 8.230 nan 0.000 0.439 21 T N 0.213 114.915 114.554 0.246 0.000 2.876 21 T HA 0.328 4.693 4.350 0.026 0.000 0.289 21 T C -1.220 173.727 174.700 0.412 0.000 1.014 21 T CA -0.418 61.893 62.100 0.352 0.000 0.986 21 T CB 1.694 70.737 68.868 0.291 0.000 1.021 21 T HN 0.628 nan 8.240 nan 0.000 0.458 22 c N 3.233 121.995 118.600 0.270 0.000 2.322 22 c HA 0.727 5.313 4.570 0.026 0.000 0.324 22 c C -0.076 174.018 174.090 0.007 0.000 1.249 22 c CA -0.371 56.019 56.329 0.101 0.000 1.453 22 c CB -0.618 41.806 42.510 -0.143 0.000 2.145 22 c HN 0.891 nan 8.230 nan 0.000 0.466 23 S N 5.511 121.214 115.700 0.004 0.000 2.462 23 S HA 0.806 5.292 4.470 0.026 0.000 0.294 23 S C -0.656 173.925 174.600 -0.033 0.000 1.144 23 S CA -0.385 57.746 58.200 -0.114 0.000 1.088 23 S CB 0.680 63.831 63.200 -0.081 0.000 1.009 23 S HN 0.749 nan 8.310 nan 0.000 0.484 24 F N -0.052 119.813 119.950 -0.142 0.000 2.620 24 F HA 0.926 5.469 4.527 0.026 0.000 0.320 24 F C -0.187 175.484 175.800 -0.216 0.000 1.069 24 F CA -1.002 56.908 58.000 -0.151 0.000 0.953 24 F CB 1.282 40.176 39.000 -0.177 0.000 1.322 24 F HN 0.534 nan 8.300 nan 0.000 0.479 25 S N -0.926 114.841 115.700 0.111 0.000 2.638 25 S HA 0.714 5.200 4.470 0.026 0.000 0.274 25 S C 0.072 174.744 174.600 0.120 0.000 1.157 25 S CA -0.488 57.721 58.200 0.016 0.000 0.826 25 S CB 1.041 64.232 63.200 -0.015 0.000 1.139 25 S HN 2.423 nan 8.310 nan 0.000 0.474 26 G N 0.062 108.909 108.800 0.077 0.000 2.159 26 G HA2 -0.066 3.910 3.960 0.026 0.000 0.256 26 G HA3 -0.066 3.910 3.960 0.026 0.000 0.256 26 G C -0.169 174.885 174.900 0.257 0.000 0.977 26 G CA 0.645 45.821 45.100 0.126 0.000 0.652 26 G HN 2.053 nan 8.290 nan 0.000 0.531 27 F N -1.969 118.021 119.950 0.067 0.000 2.807 27 F HA 0.803 5.345 4.527 0.026 0.000 0.316 27 F C -0.701 175.201 175.800 0.170 0.000 1.162 27 F CA -0.794 57.238 58.000 0.052 0.000 0.910 27 F CB 1.032 40.009 39.000 -0.038 0.000 1.314 27 F HN 0.524 nan 8.300 nan 0.000 0.454 28 S N 1.056 116.851 115.700 0.159 0.000 2.538 28 S HA 0.516 5.002 4.470 0.026 0.000 0.288 28 S C -0.194 174.529 174.600 0.205 0.000 1.108 28 S CA -0.770 57.499 58.200 0.115 0.000 0.971 28 S CB 1.717 64.978 63.200 0.101 0.000 1.041 28 S HN 0.921 nan 8.310 nan 0.000 0.483 29 L N 3.659 125.009 121.223 0.212 0.000 2.552 29 L HA 0.054 4.410 4.340 0.026 0.000 0.227 29 L C 2.009 179.040 176.870 0.270 0.000 1.146 29 L CA 0.835 55.821 54.840 0.243 0.000 0.858 29 L CB -0.159 42.044 42.059 0.240 0.000 0.969 29 L HN 0.870 nan 8.230 nan 0.000 0.451 30 S N -2.825 113.001 115.700 0.211 0.000 2.562 30 S HA -0.006 4.480 4.470 0.026 0.000 0.221 30 S C 0.925 175.631 174.600 0.176 0.000 0.975 30 S CA -0.242 58.084 58.200 0.210 0.000 0.918 30 S CB -0.486 62.800 63.200 0.143 0.000 0.772 30 S HN 0.217 nan 8.310 nan 0.000 0.531 31 T N 3.346 117.974 114.554 0.125 0.000 2.799 31 T HA 0.251 4.616 4.350 0.026 0.000 0.296 31 T C 0.107 174.666 174.700 -0.234 0.000 0.947 31 T CA 0.023 62.123 62.100 -0.000 0.000 1.141 31 T CB 0.895 69.781 68.868 0.030 0.000 0.891 31 T HN 0.362 nan 8.240 nan 0.000 0.533 32 S N 2.627 118.056 115.700 -0.452 0.000 2.549 32 S HA 0.361 4.847 4.470 0.026 0.000 0.283 32 S C 0.906 175.033 174.600 -0.788 0.000 1.320 32 S CA -0.730 56.796 58.200 -1.123 0.000 1.058 32 S CB 0.128 62.973 63.200 -0.592 0.000 0.882 32 S HN 0.863 nan 8.310 nan 0.000 0.498 33 G N 4.956 113.185 108.800 -0.953 0.000 3.444 33 G HA2 0.436 4.412 3.960 0.026 0.000 0.315 33 G HA3 0.436 4.412 3.960 0.026 0.000 0.315 33 G C -0.229 174.480 174.900 -0.319 0.000 1.079 33 G CA -0.554 43.508 45.100 -1.730 0.000 1.500 33 G HN 0.647 nan 8.290 nan 0.000 0.518 34 M N 1.969 121.551 119.600 -0.030 0.000 2.157 34 M HA 0.712 5.208 4.480 0.026 0.000 0.304 34 M C 0.705 177.353 176.300 0.579 0.000 1.171 34 M CA 0.207 55.672 55.300 0.275 0.000 1.157 34 M CB 1.008 33.743 32.600 0.226 0.000 1.403 34 M HN 0.518 nan 8.290 nan 0.000 0.473 35 G N 0.097 108.683 108.800 -0.356 0.000 2.340 35 G HA2 0.458 4.434 3.960 0.026 0.000 0.299 35 G HA3 0.458 4.434 3.960 0.026 0.000 0.299 35 G C -2.526 172.160 174.900 -0.357 0.000 1.291 35 G CA -0.930 44.109 45.100 -0.102 0.000 0.841 35 G HN 0.697 nan 8.290 nan 0.000 0.500 36 W N -0.487 120.769 121.300 -0.074 0.000 2.998 36 W HA 0.782 5.458 4.660 0.026 0.000 0.335 36 W C -0.409 176.035 176.519 -0.125 0.000 1.110 36 W CA -0.633 56.670 57.345 -0.070 0.000 1.230 36 W CB 2.131 31.581 29.460 -0.016 0.000 1.405 36 W HN 0.387 nan 8.180 nan 0.000 0.493 37 I N 3.313 123.996 120.570 0.189 0.000 2.647 37 I HA 0.565 4.751 4.170 0.026 0.000 0.295 37 I C -0.229 176.031 176.117 0.238 0.000 1.078 37 I CA -1.408 59.981 61.300 0.149 0.000 1.048 37 I CB 2.251 40.276 38.000 0.042 0.000 1.239 37 I HN 0.452 nan 8.210 nan 0.000 0.421 38 R N 4.003 124.552 120.500 0.081 0.000 2.888 38 R HA 0.740 5.096 4.340 0.026 0.000 0.266 38 R C -1.299 174.998 176.300 -0.005 0.000 1.020 38 R CA -0.902 55.111 56.100 -0.144 0.000 0.963 38 R CB 2.239 32.127 30.300 -0.686 0.000 1.197 38 R HN 0.640 nan 8.270 nan 0.000 0.481 39 Q N 1.800 121.570 119.800 -0.050 0.000 2.309 39 Q HA 0.387 4.742 4.340 0.026 0.000 0.254 39 Q C -2.665 173.323 176.000 -0.020 0.000 0.938 39 Q CA -2.099 53.728 55.803 0.040 0.000 0.789 39 Q CB 2.655 31.508 28.738 0.192 0.000 1.313 39 Q HN 0.458 nan 8.270 nan 0.000 0.438 40 P HA -0.012 nan 4.420 nan 0.000 0.269 40 P C -0.572 176.751 177.300 0.037 0.000 1.209 40 P CA -0.039 63.068 63.100 0.012 0.000 0.776 40 P CB 1.043 32.757 31.700 0.023 0.000 0.876 41 S N 1.891 117.620 115.700 0.049 0.000 2.558 41 S HA 0.269 4.755 4.470 0.026 0.000 0.293 41 S C 1.581 176.214 174.600 0.057 0.000 1.292 41 S CA 1.095 59.328 58.200 0.056 0.000 1.063 41 S CB -1.279 61.960 63.200 0.066 0.000 0.831 41 S HN 0.888 nan 8.310 nan 0.000 0.499 42 G N 3.863 112.694 108.800 0.053 0.000 2.189 42 G HA2 -0.241 3.735 3.960 0.026 0.000 0.267 42 G HA3 -0.241 3.735 3.960 0.026 0.000 0.267 42 G C 0.146 175.073 174.900 0.045 0.000 0.975 42 G CA 0.913 46.043 45.100 0.049 0.000 0.644 42 G HN 0.712 nan 8.290 nan 0.000 0.537 43 K N -0.378 120.050 120.400 0.046 0.000 2.312 43 K HA 0.637 4.973 4.320 0.026 0.000 0.236 43 K C 1.020 177.649 176.600 0.048 0.000 1.079 43 K CA -0.489 55.824 56.287 0.044 0.000 0.900 43 K CB 1.165 33.690 32.500 0.042 0.000 1.297 43 K HN 0.205 nan 8.250 nan 0.000 0.498 44 G N 0.307 109.136 108.800 0.050 0.000 2.535 44 G HA2 0.398 4.374 3.960 0.026 0.000 0.282 44 G HA3 0.398 4.374 3.960 0.026 0.000 0.282 44 G C -0.590 174.357 174.900 0.078 0.000 1.350 44 G CA -0.708 44.427 45.100 0.058 0.000 1.039 44 G HN 0.290 nan 8.290 nan 0.000 0.509 45 L N -0.094 121.187 121.223 0.097 0.000 2.289 45 L HA 0.433 4.789 4.340 0.026 0.000 0.285 45 L C 0.195 177.153 176.870 0.146 0.000 1.049 45 L CA -0.290 54.632 54.840 0.137 0.000 0.804 45 L CB 1.636 43.794 42.059 0.166 0.000 1.195 45 L HN 0.545 nan 8.230 nan 0.000 0.428 46 E N 2.733 123.020 120.200 0.145 0.000 2.185 46 E HA 0.133 4.499 4.350 0.026 0.000 0.261 46 E C -1.476 175.245 176.600 0.203 0.000 0.879 46 E CA -0.818 55.678 56.400 0.160 0.000 0.756 46 E CB 1.222 30.981 29.700 0.097 0.000 1.152 46 E HN 0.486 nan 8.360 nan 0.000 0.416 47 W N 6.362 127.712 121.300 0.082 0.000 2.216 47 W HA 0.174 4.850 4.660 0.026 0.000 0.326 47 W C -0.459 176.131 176.519 0.118 0.000 1.319 47 W CA 0.003 57.399 57.345 0.085 0.000 1.213 47 W CB 0.551 30.072 29.460 0.102 0.000 1.171 47 W HN 0.665 nan 8.180 nan 0.000 0.557 48 L N 4.201 124.994 121.223 -0.717 0.000 2.541 48 L HA 0.580 4.936 4.340 0.026 0.000 0.187 48 L C 0.808 177.065 176.870 -1.021 0.000 1.098 48 L CA 0.290 54.768 54.840 -0.603 0.000 0.846 48 L CB -0.672 41.282 42.059 -0.176 0.000 1.151 48 L HN 0.515 nan 8.230 nan 0.000 0.492 49 A N -1.598 120.613 122.820 -1.016 0.000 2.601 49 A HA 0.668 5.004 4.320 0.026 0.000 0.291 49 A C -1.964 175.520 177.584 -0.168 0.000 1.075 49 A CA -0.313 51.332 52.037 -0.653 0.000 0.671 49 A CB 1.295 20.111 19.000 -0.307 0.000 1.277 49 A HN 0.260 nan 8.150 nan 0.000 0.417 50 H N -0.758 118.203 119.070 -0.183 0.000 2.996 50 H HA 0.788 5.360 4.556 0.026 0.000 0.368 50 H C -1.664 173.437 175.328 -0.378 0.000 1.185 50 H CA -0.276 55.665 56.048 -0.179 0.000 1.160 50 H CB 1.524 31.263 29.762 -0.038 0.000 1.820 50 H HN 0.838 nan 8.280 nan 0.000 0.547 51 I N 3.452 123.535 120.570 -0.812 0.000 2.619 51 I HA 0.367 4.553 4.170 0.026 0.000 0.292 51 I C -1.455 174.303 176.117 -0.599 0.000 1.100 51 I CA -0.587 60.402 61.300 -0.519 0.000 1.043 51 I CB 1.180 39.048 38.000 -0.220 0.000 1.239 51 I HN 0.607 nan 8.210 nan 0.000 0.420 52 W N 5.482 126.761 121.300 -0.035 0.000 2.655 52 W HA 0.335 5.011 4.660 0.027 0.000 0.358 52 W C 0.519 177.062 176.519 0.040 0.000 1.100 52 W CA -0.557 56.826 57.345 0.063 0.000 1.195 52 W CB 0.697 30.113 29.460 -0.074 0.000 1.403 52 W HN 0.702 nan 8.180 nan 0.000 0.589 53 W N 1.061 122.540 121.300 0.298 0.000 2.331 53 W HA -0.282 4.394 4.660 0.026 0.000 0.291 53 W C 1.245 177.845 176.519 0.135 0.000 1.214 53 W CA 1.868 59.317 57.345 0.174 0.000 1.228 53 W CB -0.552 29.000 29.460 0.153 0.000 1.135 53 W HN 0.293 nan 8.180 nan 0.000 0.537 54 D N -0.637 119.215 120.400 -0.913 0.000 2.325 54 D HA -0.044 4.612 4.640 0.026 0.000 0.225 54 D C 0.444 176.560 176.300 -0.306 0.000 1.096 54 D CA 0.798 54.349 54.000 -0.747 0.000 0.844 54 D CB -0.844 39.278 40.800 -1.129 0.000 0.925 54 D HN 0.274 nan 8.370 nan 0.000 0.513 55 D N -1.031 119.284 120.400 -0.142 0.000 2.876 55 D HA -0.157 4.499 4.640 0.026 0.000 0.196 55 D C -0.622 175.677 176.300 -0.002 0.000 1.014 55 D CA 0.944 54.923 54.000 -0.034 0.000 1.012 55 D CB -1.460 39.327 40.800 -0.021 0.000 1.080 55 D HN 0.328 nan 8.370 nan 0.000 0.438 56 D N 1.067 121.460 120.400 -0.011 0.000 2.399 56 D HA 0.334 4.990 4.640 0.026 0.000 0.241 56 D C 0.565 176.985 176.300 0.201 0.000 1.133 56 D CA 0.607 54.663 54.000 0.093 0.000 0.890 56 D CB 0.688 41.523 40.800 0.059 0.000 1.201 56 D HN 0.081 nan 8.370 nan 0.000 0.432 57 K N 0.467 120.963 120.400 0.161 0.000 2.469 57 K HA 0.566 4.902 4.320 0.026 0.000 0.254 57 K C -1.014 175.611 176.600 0.043 0.000 0.939 57 K CA -0.866 55.431 56.287 0.016 0.000 0.812 57 K CB 2.399 34.856 32.500 -0.071 0.000 1.301 57 K HN 0.195 nan 8.250 nan 0.000 0.433 58 S N 1.586 117.245 115.700 -0.069 0.000 2.521 58 S HA 0.661 5.146 4.470 0.026 0.000 0.295 58 S C -1.741 172.780 174.600 -0.130 0.000 1.098 58 S CA -0.516 57.773 58.200 0.148 0.000 0.999 58 S CB 0.516 64.002 63.200 0.477 0.000 1.034 58 S HN 0.473 nan 8.310 nan 0.000 0.483 59 Y N 1.933 122.396 120.300 0.272 0.000 2.545 59 Y HA 0.425 4.991 4.550 0.026 0.000 0.348 59 Y C 0.316 176.290 175.900 0.123 0.000 1.002 59 Y CA -1.102 57.012 58.100 0.023 0.000 1.039 59 Y CB 1.183 39.656 38.460 0.022 0.000 1.271 59 Y HN 0.595 nan 8.280 nan 0.000 0.467 60 N N 3.586 122.322 118.700 0.059 0.000 2.438 60 N HA 0.068 4.824 4.740 0.026 0.000 0.267 60 N C -2.058 173.574 175.510 0.204 0.000 1.222 60 N CA -1.415 51.771 53.050 0.228 0.000 0.930 60 N CB 1.213 39.748 38.487 0.080 0.000 1.083 60 N HN 0.349 nan 8.380 nan 0.000 0.476 61 P HA -0.087 nan 4.420 nan 0.000 0.217 61 P C 1.016 178.371 177.300 0.093 0.000 1.148 61 P CA 1.169 64.357 63.100 0.148 0.000 0.828 61 P CB 0.275 32.061 31.700 0.143 0.000 0.783 62 S N -0.893 114.864 115.700 0.096 0.000 2.419 62 S HA -0.052 4.434 4.470 0.026 0.000 0.233 62 S C 1.413 176.036 174.600 0.039 0.000 1.016 62 S CA 1.029 59.268 58.200 0.065 0.000 0.974 62 S CB -0.667 62.577 63.200 0.073 0.000 0.786 62 S HN 0.182 nan 8.310 nan 0.000 0.492 63 L N 0.184 121.428 121.223 0.036 0.000 2.959 63 L HA 0.274 4.630 4.340 0.026 0.000 0.259 63 L C 1.636 178.480 176.870 -0.044 0.000 1.185 63 L CA -0.129 54.713 54.840 0.003 0.000 0.998 63 L CB 0.041 42.106 42.059 0.011 0.000 1.337 63 L HN 0.017 nan 8.230 nan 0.000 0.555 64 K N 0.826 121.198 120.400 -0.047 0.000 2.113 64 K HA -0.194 4.142 4.320 0.026 0.000 0.208 64 K C 2.216 178.698 176.600 -0.197 0.000 1.047 64 K CA 1.920 58.113 56.287 -0.156 0.000 0.928 64 K CB -0.195 32.254 32.500 -0.086 0.000 0.716 64 K HN 0.425 nan 8.250 nan 0.000 0.446 65 S N 0.436 116.070 115.700 -0.111 0.000 2.515 65 S HA -0.096 4.390 4.470 0.026 0.000 0.231 65 S C 1.594 176.134 174.600 -0.100 0.000 0.987 65 S CA 0.740 58.881 58.200 -0.099 0.000 0.936 65 S CB 0.059 63.225 63.200 -0.058 0.000 0.766 65 S HN 0.339 nan 8.310 nan 0.000 0.528 66 Q N -0.191 119.548 119.800 -0.101 0.000 2.316 66 Q HA 0.423 4.779 4.340 0.026 0.000 0.235 66 Q C -0.239 175.697 176.000 -0.106 0.000 0.863 66 Q CA -0.006 55.745 55.803 -0.087 0.000 0.939 66 Q CB 0.521 29.226 28.738 -0.055 0.000 1.108 66 Q HN 0.480 nan 8.270 nan 0.000 0.522 67 L N 1.224 122.356 121.223 -0.152 0.000 2.307 67 L HA 0.417 4.773 4.340 0.026 0.000 0.282 67 L C -0.448 176.324 176.870 -0.164 0.000 1.051 67 L CA -0.220 54.551 54.840 -0.115 0.000 0.804 67 L CB 1.746 43.804 42.059 -0.002 0.000 1.197 67 L HN -0.127 nan 8.230 nan 0.000 0.431 68 T N 4.128 118.688 114.554 0.011 0.000 2.949 68 T HA 0.447 4.813 4.350 0.026 0.000 0.300 68 T C -0.529 174.291 174.700 0.200 0.000 0.988 68 T CA -0.284 61.887 62.100 0.118 0.000 0.993 68 T CB 1.600 70.485 68.868 0.029 0.000 0.984 68 T HN 0.360 nan 8.240 nan 0.000 0.442 69 I N 3.533 124.301 120.570 0.331 0.000 2.437 69 I HA 0.731 4.917 4.170 0.026 0.000 0.298 69 I C -0.030 176.199 176.117 0.187 0.000 0.984 69 I CA 0.044 61.460 61.300 0.194 0.000 1.214 69 I CB 0.965 39.009 38.000 0.073 0.000 1.365 69 I HN 0.818 nan 8.210 nan 0.000 0.469 70 S N 6.030 121.869 115.700 0.232 0.000 2.656 70 S HA 0.688 5.174 4.470 0.026 0.000 0.273 70 S C -1.335 173.450 174.600 0.308 0.000 1.168 70 S CA -0.969 57.384 58.200 0.256 0.000 0.817 70 S CB 2.021 65.381 63.200 0.266 0.000 1.146 70 S HN 0.748 nan 8.310 nan 0.000 0.475 71 K N -0.402 120.174 120.400 0.292 0.000 2.536 71 K HA 0.685 5.021 4.320 0.026 0.000 0.269 71 K C -2.231 174.541 176.600 0.285 0.000 0.965 71 K CA -0.729 55.682 56.287 0.206 0.000 0.860 71 K CB 1.958 34.531 32.500 0.122 0.000 1.423 71 K HN 0.469 nan 8.250 nan 0.000 0.438 72 D N 1.279 121.809 120.400 0.217 0.000 2.375 72 D HA 0.321 4.977 4.640 0.026 0.000 0.259 72 D C 0.603 176.941 176.300 0.063 0.000 1.235 72 D CA -0.439 53.670 54.000 0.182 0.000 0.924 72 D CB 1.462 42.429 40.800 0.277 0.000 1.143 72 D HN 0.668 nan 8.370 nan 0.000 0.529 73 A N 3.025 125.894 122.820 0.081 0.000 1.940 73 A HA -0.088 4.248 4.320 0.026 0.000 0.219 73 A C 2.127 179.713 177.584 0.004 0.000 1.176 73 A CA 1.945 54.026 52.037 0.073 0.000 0.631 73 A CB -0.406 18.659 19.000 0.109 0.000 0.814 73 A HN 0.579 nan 8.150 nan 0.000 0.446 74 A N -0.920 121.905 122.820 0.008 0.000 1.972 74 A HA -0.128 4.208 4.320 0.026 0.000 0.219 74 A C 2.162 179.707 177.584 -0.065 0.000 1.169 74 A CA 1.888 53.915 52.037 -0.016 0.000 0.635 74 A CB -0.300 18.703 19.000 0.005 0.000 0.810 74 A HN 0.421 nan 8.150 nan 0.000 0.446 75 R N -1.038 119.413 120.500 -0.083 0.000 2.300 75 R HA 0.137 4.493 4.340 0.026 0.000 0.199 75 R C -0.289 175.824 176.300 -0.311 0.000 0.920 75 R CA 0.407 56.428 56.100 -0.131 0.000 1.046 75 R CB -0.388 29.884 30.300 -0.047 0.000 0.984 75 R HN 0.706 nan 8.270 nan 0.000 0.493 76 N N 0.705 119.138 118.700 -0.445 0.000 2.727 76 N HA -0.214 4.542 4.740 0.026 0.000 0.251 76 N C -1.218 173.507 175.510 -1.309 0.000 1.040 76 N CA 0.492 52.868 53.050 -1.123 0.000 0.712 76 N CB -0.611 37.172 38.487 -1.174 0.000 0.912 76 N HN 0.311 nan 8.380 nan 0.000 0.545 77 Q N -0.082 119.346 119.800 -0.621 0.000 2.359 77 Q HA 0.701 5.057 4.340 0.026 0.000 0.274 77 Q C -1.074 174.666 176.000 -0.435 0.000 1.074 77 Q CA -0.831 54.677 55.803 -0.493 0.000 0.810 77 Q CB 3.052 31.508 28.738 -0.471 0.000 1.342 77 Q HN 0.038 nan 8.270 nan 0.000 0.427 78 V N 2.473 122.130 119.914 -0.428 0.000 2.735 78 V HA 0.607 4.743 4.120 0.026 0.000 0.310 78 V C -1.226 174.633 176.094 -0.391 0.000 1.061 78 V CA -0.619 61.490 62.300 -0.319 0.000 0.913 78 V CB 1.447 33.264 31.823 -0.012 0.000 1.005 78 V HN 0.571 nan 8.190 nan 0.000 0.428 79 F N 4.020 124.148 119.950 0.296 0.000 2.546 79 F HA 0.785 5.328 4.527 0.026 0.000 0.320 79 F C -0.447 175.416 175.800 0.106 0.000 1.076 79 F CA -0.963 57.160 58.000 0.205 0.000 0.928 79 F CB 1.800 40.847 39.000 0.078 0.000 1.189 79 F HN 0.259 nan 8.300 nan 0.000 0.465 80 L N 2.760 123.946 121.223 -0.061 0.000 2.381 80 L HA 0.580 4.935 4.340 0.026 0.000 0.274 80 L C -0.640 176.073 176.870 -0.261 0.000 0.988 80 L CA -0.498 54.140 54.840 -0.336 0.000 0.824 80 L CB 1.562 42.986 42.059 -1.058 0.000 1.263 80 L HN 0.706 nan 8.230 nan 0.000 0.410 81 R N 3.853 124.270 120.500 -0.138 0.000 2.668 81 R HA 0.940 5.296 4.340 0.026 0.000 0.279 81 R C -1.551 174.665 176.300 -0.140 0.000 0.976 81 R CA -0.400 55.618 56.100 -0.136 0.000 0.978 81 R CB 1.629 31.880 30.300 -0.082 0.000 1.133 81 R HN 0.655 nan 8.270 nan 0.000 0.484 82 V N -0.594 119.303 119.914 -0.029 0.000 2.989 82 V HA 0.349 4.485 4.120 0.026 0.000 0.259 82 V C -2.080 174.009 176.094 -0.007 0.000 1.813 82 V CA -1.093 61.198 62.300 -0.015 0.000 0.939 82 V CB 1.574 33.385 31.823 -0.020 0.000 1.361 82 V HN 1.021 nan 8.190 nan 0.000 0.454 83 D N 0.109 120.512 120.400 0.006 0.000 2.714 83 D HA 0.635 5.291 4.640 0.026 0.000 0.278 83 D C 1.227 177.538 176.300 0.019 0.000 1.102 83 D CA 0.107 54.109 54.000 0.004 0.000 1.108 83 D CB 1.344 42.143 40.800 -0.001 0.000 1.444 83 D HN 1.062 nan 8.370 nan 0.000 0.568 84 T N -3.148 111.413 114.554 0.011 0.000 2.849 84 T HA -0.192 4.174 4.350 0.026 0.000 0.270 84 T C 1.858 176.581 174.700 0.039 0.000 1.066 84 T CA 1.213 63.326 62.100 0.022 0.000 1.130 84 T CB -0.803 68.063 68.868 -0.003 0.000 0.864 84 T HN 0.535 nan 8.240 nan 0.000 0.481 85 A N 1.794 124.633 122.820 0.032 0.000 2.121 85 A HA -0.026 4.310 4.320 0.026 0.000 0.218 85 A C 1.945 179.564 177.584 0.058 0.000 1.154 85 A CA 1.300 53.361 52.037 0.039 0.000 0.679 85 A CB -0.419 18.598 19.000 0.029 0.000 0.795 85 A HN 0.580 nan 8.150 nan 0.000 0.458 86 D N -0.104 120.343 120.400 0.078 0.000 2.340 86 D HA 0.023 4.679 4.640 0.026 0.000 0.220 86 D C -0.101 176.318 176.300 0.198 0.000 1.039 86 D CA 0.362 54.447 54.000 0.140 0.000 0.866 86 D CB -0.113 40.763 40.800 0.127 0.000 0.913 86 D HN 0.190 nan 8.370 nan 0.000 0.523 87 T N 1.658 116.294 114.554 0.137 0.000 2.793 87 T HA 0.402 4.768 4.350 0.026 0.000 0.289 87 T C 0.234 175.003 174.700 0.114 0.000 0.956 87 T CA 0.054 62.243 62.100 0.149 0.000 1.177 87 T CB 0.755 69.701 68.868 0.129 0.000 0.897 87 T HN 0.158 nan 8.240 nan 0.000 0.533 88 A N 3.312 126.215 122.820 0.139 0.000 2.567 88 A HA 0.619 4.955 4.320 0.026 0.000 0.291 88 A C -0.269 177.314 177.584 -0.001 0.000 1.048 88 A CA -1.013 51.005 52.037 -0.032 0.000 0.661 88 A CB 0.858 19.666 19.000 -0.320 0.000 1.288 88 A HN 0.531 nan 8.150 nan 0.000 0.424 89 T N 1.499 115.982 114.554 -0.118 0.000 2.817 89 T HA 0.539 4.905 4.350 0.026 0.000 0.293 89 T C -1.219 173.279 174.700 -0.336 0.000 0.964 89 T CA 0.745 62.741 62.100 -0.173 0.000 1.085 89 T CB -0.170 68.529 68.868 -0.283 0.000 0.921 89 T HN 0.321 nan 8.240 nan 0.000 0.502 90 Y N 2.432 122.637 120.300 -0.160 0.000 2.331 90 Y HA 0.443 5.008 4.550 0.026 0.000 0.338 90 Y C -0.433 175.523 175.900 0.093 0.000 0.976 90 Y CA -1.064 57.065 58.100 0.048 0.000 1.137 90 Y CB 0.771 39.300 38.460 0.116 0.000 1.172 90 Y HN 0.572 nan 8.280 nan 0.000 0.478 91 Y N 1.688 122.234 120.300 0.409 0.000 2.360 91 Y HA 0.431 4.997 4.550 0.026 0.000 0.337 91 Y C 0.128 176.031 175.900 0.005 0.000 1.039 91 Y CA -1.049 57.207 58.100 0.261 0.000 1.109 91 Y CB 1.319 39.977 38.460 0.331 0.000 1.201 91 Y HN 0.611 nan 8.280 nan 0.000 0.458 92 c N 5.545 124.041 118.600 -0.172 0.000 2.388 92 c HA 0.869 5.454 4.570 0.026 0.000 0.362 92 c C -0.237 173.613 174.090 -0.400 0.000 1.266 92 c CA -0.391 55.502 56.329 -0.727 0.000 2.028 92 c CB -1.248 40.753 42.510 -0.848 0.000 2.440 92 c HN 0.711 nan 8.230 nan 0.000 0.547 93 V N 4.679 124.298 119.914 -0.491 0.000 2.925 93 V HA 0.656 4.792 4.120 0.026 0.000 0.311 93 V C -0.533 175.414 176.094 -0.245 0.000 1.104 93 V CA -0.976 61.044 62.300 -0.465 0.000 0.954 93 V CB 1.462 32.721 31.823 -0.940 0.000 1.022 93 V HN 1.035 nan 8.190 nan 0.000 0.427 94 R N 2.547 122.954 120.500 -0.155 0.000 2.404 94 R HA 0.729 5.085 4.340 0.026 0.000 0.291 94 R C -0.473 175.848 176.300 0.034 0.000 1.025 94 R CA -0.663 55.362 56.100 -0.125 0.000 0.991 94 R CB 1.153 31.261 30.300 -0.319 0.000 1.053 94 R HN 0.973 nan 8.270 nan 0.000 0.479 95 R N 2.933 123.500 120.500 0.110 0.000 2.508 95 R HA 0.367 4.723 4.340 0.026 0.000 0.283 95 R C -1.585 174.841 176.300 0.209 0.000 1.120 95 R CA -0.396 55.726 56.100 0.038 0.000 0.958 95 R CB 1.807 32.002 30.300 -0.175 0.000 1.215 95 R HN 0.793 nan 8.270 nan 0.000 0.427 96 A N 2.055 124.975 122.820 0.167 0.000 2.246 96 A HA 0.207 4.543 4.320 0.026 0.000 0.291 96 A C 0.287 178.115 177.584 0.408 0.000 1.103 96 A CA -0.375 51.855 52.037 0.322 0.000 0.844 96 A CB 0.502 19.564 19.000 0.102 0.000 1.136 96 A HN 0.955 nan 8.150 nan 0.000 0.500 97 H N -0.501 118.701 119.070 0.220 0.000 2.595 97 H HA 0.099 4.671 4.556 0.026 0.000 0.265 97 H C 0.141 175.414 175.328 -0.093 0.000 0.953 97 H CA 1.445 57.454 56.048 -0.065 0.000 1.197 97 H CB 0.366 29.917 29.762 -0.351 0.000 1.438 97 H HN 0.738 nan 8.280 nan 0.000 0.531 98 T N -0.509 113.988 114.554 -0.095 0.000 2.930 98 T HA 0.245 4.611 4.350 0.026 0.000 0.290 98 T C 0.094 174.733 174.700 -0.103 0.000 1.052 98 T CA -0.656 61.361 62.100 -0.138 0.000 1.017 98 T CB 1.824 70.639 68.868 -0.088 0.000 1.137 98 T HN 0.189 nan 8.240 nan 0.000 0.511 99 T N 0.330 114.822 114.554 -0.104 0.000 2.750 99 T HA 0.287 4.652 4.350 0.026 0.000 0.286 99 T C -0.295 174.366 174.700 -0.066 0.000 0.911 99 T CA -0.648 61.400 62.100 -0.086 0.000 1.130 99 T CB -1.262 67.557 68.868 -0.082 0.000 0.873 99 T HN 0.501 nan 8.240 nan 0.000 0.536 100 F N 3.040 122.912 119.950 -0.131 0.000 2.678 100 F HA 0.393 4.936 4.527 0.027 0.000 0.358 100 F C 1.707 177.458 175.800 -0.082 0.000 1.256 100 F CA -1.039 56.836 58.000 -0.208 0.000 1.278 100 F CB -0.312 38.512 39.000 -0.294 0.000 1.681 100 F HN 0.827 nan 8.300 nan 0.000 0.661 101 A N 1.646 124.387 122.820 -0.133 0.000 1.930 101 A HA -0.017 4.319 4.320 0.026 0.000 0.215 101 A C 0.135 177.507 177.584 -0.354 0.000 1.176 101 A CA 0.755 52.574 52.037 -0.363 0.000 0.632 101 A CB -0.267 18.242 19.000 -0.818 0.000 0.819 101 A HN 0.540 nan 8.150 nan 0.000 0.445 102 Y N -1.629 118.737 120.300 0.109 0.000 2.334 102 Y HA 0.465 5.031 4.550 0.026 0.000 0.336 102 Y C -0.867 175.067 175.900 0.058 0.000 0.960 102 Y CA -0.979 57.182 58.100 0.102 0.000 1.164 102 Y CB 0.889 39.333 38.460 -0.027 0.000 1.155 102 Y HN 0.279 nan 8.280 nan 0.000 0.478 103 W N 1.260 122.613 121.300 0.088 0.000 2.761 103 W HA 0.691 5.367 4.660 0.027 0.000 0.340 103 W C 0.392 176.964 176.519 0.088 0.000 1.072 103 W CA -1.217 56.142 57.345 0.024 0.000 1.215 103 W CB 1.428 30.836 29.460 -0.088 0.000 1.420 103 W HN 0.642 nan 8.180 nan 0.000 0.519 104 G N 0.399 109.398 108.800 0.331 0.000 2.621 104 G HA2 0.256 4.232 3.960 0.026 0.000 0.271 104 G HA3 0.256 4.232 3.960 0.026 0.000 0.271 104 G C 0.545 175.677 174.900 0.386 0.000 1.236 104 G CA -0.426 44.848 45.100 0.290 0.000 0.958 104 G HN 0.654 nan 8.290 nan 0.000 0.512 105 Q N -0.989 118.980 119.800 0.282 0.000 2.369 105 Q HA 0.343 4.699 4.340 0.026 0.000 0.206 105 Q C 1.012 177.183 176.000 0.286 0.000 0.963 105 Q CA 0.542 56.505 55.803 0.267 0.000 0.894 105 Q CB -0.034 28.799 28.738 0.159 0.000 0.965 105 Q HN 1.447 nan 8.270 nan 0.000 0.475 106 G N -0.075 108.859 108.800 0.223 0.000 2.675 106 G HA2 -0.130 3.846 3.960 0.026 0.000 0.686 106 G HA3 -0.130 3.846 3.960 0.026 0.000 0.686 106 G C -1.007 173.899 174.900 0.010 0.000 1.215 106 G CA -0.302 44.773 45.100 -0.042 0.000 0.777 106 G HN 0.202 nan 8.290 nan 0.000 0.638 107 T N 0.324 114.903 114.554 0.040 0.000 2.812 107 T HA 0.578 4.944 4.350 0.026 0.000 0.282 107 T C -0.150 174.603 174.700 0.089 0.000 0.990 107 T CA -0.414 61.736 62.100 0.083 0.000 0.960 107 T CB 1.071 70.017 68.868 0.129 0.000 0.948 107 T HN 1.523 nan 8.240 nan 0.000 0.438 108 L N 6.894 128.153 121.223 0.060 0.000 2.290 108 L HA 0.689 5.045 4.340 0.026 0.000 0.284 108 L C -1.004 175.923 176.870 0.095 0.000 1.078 108 L CA 0.008 54.895 54.840 0.077 0.000 0.815 108 L CB 0.850 42.934 42.059 0.041 0.000 1.162 108 L HN 0.441 nan 8.230 nan 0.000 0.435 109 V N 4.248 124.254 119.914 0.154 0.000 2.409 109 V HA 0.481 4.617 4.120 0.026 0.000 0.291 109 V C 0.026 176.199 176.094 0.132 0.000 1.020 109 V CA -0.526 61.837 62.300 0.105 0.000 0.848 109 V CB 1.650 33.489 31.823 0.026 0.000 0.990 109 V HN 0.855 nan 8.190 nan 0.000 0.430 110 T N 4.410 119.030 114.554 0.110 0.000 2.767 110 T HA 0.542 4.908 4.350 0.026 0.000 0.284 110 T C -0.278 174.503 174.700 0.134 0.000 0.973 110 T CA -0.375 61.814 62.100 0.149 0.000 0.996 110 T CB 1.535 70.513 68.868 0.182 0.000 0.927 110 T HN 0.345 nan 8.240 nan 0.000 0.456 111 V N 3.327 123.316 119.914 0.125 0.000 2.313 111 V HA 0.696 4.832 4.120 0.026 0.000 0.278 111 V C -0.053 176.082 176.094 0.069 0.000 1.017 111 V CA -0.454 61.893 62.300 0.079 0.000 0.823 111 V CB 1.144 32.999 31.823 0.053 0.000 1.010 111 V HN 0.929 nan 8.190 nan 0.000 0.443 112 S N 3.433 119.161 115.700 0.048 0.000 2.543 112 S HA 0.676 5.162 4.470 0.026 0.000 0.271 112 S C 0.452 174.986 174.600 -0.110 0.000 1.148 112 S CA 0.241 58.410 58.200 -0.052 0.000 0.914 112 S CB 2.060 65.220 63.200 -0.066 0.000 1.096 112 S HN 0.918 nan 8.310 nan 0.000 0.471 113 A N 2.806 125.530 122.820 -0.160 0.000 2.278 113 A HA 0.668 5.004 4.320 0.026 0.000 0.212 113 A C 1.056 178.499 177.584 -0.235 0.000 1.213 113 A CA 0.474 52.422 52.037 -0.149 0.000 0.840 113 A CB -0.720 18.214 19.000 -0.111 0.000 0.866 113 A HN 1.281 nan 8.150 nan 0.000 0.489 114 A N 0.728 123.264 122.820 -0.472 0.000 2.445 114 A HA 0.458 4.794 4.320 0.026 0.000 0.242 114 A C 0.386 177.759 177.584 -0.350 0.000 1.075 114 A CA -0.043 51.617 52.037 -0.628 0.000 0.777 114 A CB 0.289 18.437 19.000 -1.420 0.000 1.013 114 A HN 0.315 nan 8.150 nan 0.000 0.493 115 K N 0.979 121.303 120.400 -0.127 0.000 2.095 115 K HA 0.347 4.683 4.320 0.026 0.000 0.252 115 K C -0.055 176.682 176.600 0.228 0.000 0.977 115 K CA -0.367 55.955 56.287 0.059 0.000 0.900 115 K CB 0.947 33.470 32.500 0.038 0.000 1.060 115 K HN 0.702 nan 8.250 nan 0.000 0.449 116 T N 2.229 116.944 114.554 0.268 0.000 2.866 116 T HA 0.055 4.421 4.350 0.026 0.000 0.293 116 T C -0.109 174.740 174.700 0.248 0.000 1.005 116 T CA 0.606 62.890 62.100 0.306 0.000 1.162 116 T CB -0.028 68.960 68.868 0.200 0.000 0.968 116 T HN 0.362 nan 8.240 nan 0.000 0.530 117 T N 2.833 117.566 114.554 0.299 0.000 2.937 117 T HA 0.585 4.951 4.350 0.026 0.000 0.297 117 T C 0.011 174.793 174.700 0.137 0.000 0.991 117 T CA -0.703 61.509 62.100 0.187 0.000 0.990 117 T CB 1.431 70.389 68.868 0.150 0.000 0.991 117 T HN 0.743 nan 8.240 nan 0.000 0.440 118 A N 5.292 128.172 122.820 0.100 0.000 2.388 118 A HA 0.678 5.014 4.320 0.026 0.000 0.257 118 A C -2.155 175.407 177.584 -0.035 0.000 1.095 118 A CA -1.230 50.834 52.037 0.044 0.000 0.791 118 A CB -0.184 18.860 19.000 0.072 0.000 1.029 118 A HN 0.523 nan 8.150 nan 0.000 0.489 119 P HA 0.248 nan 4.420 nan 0.000 0.276 119 P C -0.480 176.753 177.300 -0.111 0.000 1.244 119 P CA -0.256 62.806 63.100 -0.064 0.000 0.801 119 P CB 0.983 32.617 31.700 -0.112 0.000 1.006 120 S N 0.148 115.744 115.700 -0.172 0.000 2.554 120 S HA 0.392 4.877 4.470 0.026 0.000 0.278 120 S C -0.059 174.192 174.600 -0.581 0.000 1.242 120 S CA -0.595 57.378 58.200 -0.379 0.000 1.051 120 S CB 0.732 63.660 63.200 -0.454 0.000 0.986 120 S HN 0.209 nan 8.310 nan 0.000 0.502 121 V N 3.942 123.516 119.914 -0.566 0.000 2.409 121 V HA 0.426 4.562 4.120 0.026 0.000 0.291 121 V C -1.448 174.415 176.094 -0.385 0.000 1.020 121 V CA -0.664 61.385 62.300 -0.418 0.000 0.848 121 V CB 0.550 32.243 31.823 -0.217 0.000 0.990 121 V HN 0.768 nan 8.190 nan 0.000 0.430 122 Y N 5.987 126.293 120.300 0.009 0.000 2.364 122 Y HA 0.580 5.131 4.550 0.000 0.000 0.340 122 Y C -2.244 173.675 175.900 0.031 0.000 0.975 122 Y CA -3.315 54.798 58.100 0.023 0.000 1.089 122 Y CB 2.011 40.489 38.460 0.030 0.000 1.192 122 Y HN 0.417 nan 8.280 nan 0.000 0.454 123 P HA 0.308 nan 4.420 nan 0.000 0.279 123 P C -0.980 176.408 177.300 0.147 0.000 1.239 123 P CA -0.260 62.935 63.100 0.158 0.000 0.789 123 P CB 1.568 33.355 31.700 0.145 0.000 0.933 124 L N 2.081 123.384 121.223 0.133 0.000 2.366 124 L HA 0.547 4.903 4.340 0.026 0.000 0.266 124 L C 0.460 177.353 176.870 0.038 0.000 1.010 124 L CA -0.826 54.068 54.840 0.089 0.000 0.879 124 L CB 1.330 43.446 42.059 0.094 0.000 1.228 124 L HN 0.344 nan 8.230 nan 0.000 0.439 125 A N 4.229 127.079 122.820 0.051 0.000 2.327 125 A HA 0.776 5.112 4.320 0.026 0.000 0.283 125 A C -2.279 175.329 177.584 0.040 0.000 1.127 125 A CA -1.322 50.743 52.037 0.045 0.000 0.810 125 A CB 0.074 19.176 19.000 0.170 0.000 1.066 125 A HN 0.392 nan 8.150 nan 0.000 0.492 126 P HA 0.174 nan 4.420 nan 0.000 0.266 126 P C -0.006 177.343 177.300 0.081 0.000 1.193 126 P CA -0.096 63.033 63.100 0.047 0.000 0.770 126 P CB 0.237 31.984 31.700 0.079 0.000 0.836 127 V N 0.521 120.468 119.914 0.055 0.000 2.655 127 V HA 0.075 4.211 4.120 0.026 0.000 0.300 127 V C 0.201 176.331 176.094 0.060 0.000 1.044 127 V CA -0.978 61.352 62.300 0.050 0.000 1.095 127 V CB -0.783 31.058 31.823 0.032 0.000 0.952 127 V HN 0.620 nan 8.190 nan 0.000 0.485 128 C N 4.550 123.883 119.300 0.056 0.000 2.494 128 C HA 0.461 4.937 4.460 0.026 0.000 0.399 128 C C 1.640 176.655 174.990 0.042 0.000 1.388 128 C CA 0.685 59.733 59.018 0.051 0.000 1.657 128 C CB -1.112 26.650 27.740 0.037 0.000 2.585 128 C HN 1.292 nan 8.230 nan 0.000 0.601 129 G N 1.189 110.014 108.800 0.041 0.000 2.917 129 G HA2 0.400 4.376 3.960 0.026 0.000 0.202 129 G HA3 0.400 4.376 3.960 0.026 0.000 0.202 129 G C 1.239 176.164 174.900 0.041 0.000 1.302 129 G CA 0.817 45.942 45.100 0.042 0.000 0.685 129 G HN 0.939 nan 8.290 nan 0.000 0.914 130 G N 0.312 109.130 108.800 0.030 0.000 2.875 130 G HA2 0.129 4.104 3.960 0.026 0.000 0.220 130 G HA3 0.129 4.104 3.960 0.026 0.000 0.220 130 G C 1.307 176.228 174.900 0.035 0.000 1.293 130 G CA 3.922 49.037 45.100 0.025 0.000 0.789 130 G HN 1.391 nan 8.290 nan 0.000 0.677 131 T N -3.852 110.728 114.554 0.043 0.000 3.769 131 T HA 0.528 4.894 4.350 0.026 0.000 0.271 131 T C 1.466 176.201 174.700 0.058 0.000 0.931 131 T CA 1.463 63.598 62.100 0.059 0.000 1.159 131 T CB -0.303 68.593 68.868 0.047 0.000 1.083 131 T HN 1.109 nan 8.240 nan 0.000 0.418 132 T N 0.815 115.393 114.554 0.040 0.000 3.393 132 T HA 0.672 5.038 4.350 0.026 0.000 0.255 132 T C 0.598 175.314 174.700 0.026 0.000 1.008 132 T CA 0.475 62.593 62.100 0.030 0.000 1.053 132 T CB -0.292 68.590 68.868 0.024 0.000 1.120 132 T HN 1.120 nan 8.240 nan 0.000 0.538 133 G N -0.224 108.594 108.800 0.029 0.000 2.911 133 G HA2 0.510 4.486 3.960 0.026 0.000 0.299 133 G HA3 0.510 4.486 3.960 0.026 0.000 0.299 133 G C 0.979 175.895 174.900 0.025 0.000 1.283 133 G CA 0.562 45.676 45.100 0.023 0.000 0.805 133 G HN 0.465 nan 8.290 nan 0.000 0.548 134 S N -1.429 114.283 115.700 0.020 0.000 2.478 134 S HA 0.291 4.777 4.470 0.026 0.000 0.222 134 S C 0.896 175.508 174.600 0.020 0.000 1.008 134 S CA 1.008 59.220 58.200 0.019 0.000 0.928 134 S CB 0.034 63.242 63.200 0.013 0.000 0.781 134 S HN 0.444 nan 8.310 nan 0.000 0.518 135 S N 0.343 116.053 115.700 0.018 0.000 2.532 135 S HA 0.730 5.215 4.470 0.026 0.000 0.301 135 S C -1.216 173.394 174.600 0.016 0.000 1.083 135 S CA -0.585 57.621 58.200 0.011 0.000 1.025 135 S CB 1.939 65.138 63.200 -0.003 0.000 1.056 135 S HN 0.306 nan 8.310 nan 0.000 0.494 136 V N 2.826 122.746 119.914 0.010 0.000 2.680 136 V HA 0.685 4.821 4.120 0.026 0.000 0.309 136 V C -0.708 175.330 176.094 -0.093 0.000 1.052 136 V CA -0.148 62.152 62.300 -0.001 0.000 0.908 136 V CB 2.173 34.054 31.823 0.097 0.000 1.001 136 V HN 0.919 nan 8.190 nan 0.000 0.431 137 T N 7.806 122.291 114.554 -0.115 0.000 2.797 137 T HA 0.645 5.011 4.350 0.026 0.000 0.279 137 T C -0.470 174.085 174.700 -0.242 0.000 0.991 137 T CA -0.226 61.776 62.100 -0.164 0.000 0.979 137 T CB 0.986 69.807 68.868 -0.078 0.000 0.943 137 T HN 0.519 nan 8.240 nan 0.000 0.444 138 L N 1.586 122.599 121.223 -0.350 0.000 2.286 138 L HA 0.984 5.340 4.340 0.026 0.000 0.265 138 L C 0.606 177.377 176.870 -0.165 0.000 1.012 138 L CA -1.126 53.501 54.840 -0.355 0.000 0.818 138 L CB 1.932 43.642 42.059 -0.582 0.000 1.337 138 L HN 0.781 nan 8.230 nan 0.000 0.438 139 G N -1.001 107.833 108.800 0.058 0.000 2.684 139 G HA2 0.553 4.529 3.960 0.026 0.000 0.290 139 G HA3 0.553 4.529 3.960 0.026 0.000 0.290 139 G C -2.292 172.850 174.900 0.403 0.000 1.425 139 G CA -0.388 44.878 45.100 0.277 0.000 0.822 139 G HN 0.658 nan 8.290 nan 0.000 0.482 140 c N 0.485 119.297 118.600 0.353 0.000 2.701 140 c HA 0.739 5.325 4.570 0.026 0.000 0.336 140 c C -1.375 172.798 174.090 0.138 0.000 1.123 140 c CA -0.682 55.747 56.329 0.167 0.000 1.326 140 c CB 0.463 42.925 42.510 -0.080 0.000 1.833 140 c HN 0.882 nan 8.230 nan 0.000 0.473 141 L N 6.765 128.066 121.223 0.130 0.000 2.325 141 L HA 0.786 5.142 4.340 0.026 0.000 0.281 141 L C -0.829 176.084 176.870 0.072 0.000 1.004 141 L CA -0.036 54.890 54.840 0.144 0.000 0.823 141 L CB 1.753 43.942 42.059 0.217 0.000 1.236 141 L HN 0.525 nan 8.230 nan 0.000 0.415 142 V N 5.359 125.315 119.914 0.070 0.000 2.313 142 V HA 0.470 4.605 4.120 0.026 0.000 0.278 142 V C -0.119 176.065 176.094 0.149 0.000 1.017 142 V CA -0.658 61.659 62.300 0.028 0.000 0.823 142 V CB 0.965 32.785 31.823 -0.005 0.000 1.010 142 V HN 0.727 nan 8.190 nan 0.000 0.443 143 K N 3.238 123.677 120.400 0.064 0.000 2.323 143 K HA 0.637 4.973 4.320 0.026 0.000 0.259 143 K C 0.536 177.189 176.600 0.087 0.000 0.947 143 K CA 0.136 56.486 56.287 0.105 0.000 0.819 143 K CB 1.560 34.153 32.500 0.155 0.000 1.109 143 K HN 0.958 nan 8.250 nan 0.000 0.429 144 G N 3.733 112.567 108.800 0.057 0.000 2.370 144 G HA2 -0.246 3.730 3.960 0.026 0.000 0.268 144 G HA3 -0.246 3.730 3.960 0.026 0.000 0.268 144 G C -0.937 173.990 174.900 0.046 0.000 1.122 144 G CA 0.527 45.635 45.100 0.014 0.000 0.963 144 G HN 0.633 nan 8.290 nan 0.000 0.500 145 Y N -1.693 118.604 120.300 -0.005 0.000 2.549 145 Y HA 0.896 5.454 4.550 0.014 0.000 0.339 145 Y C -0.534 175.486 175.900 0.200 0.000 1.053 145 Y CA -3.135 54.907 58.100 -0.096 0.000 1.105 145 Y CB 1.632 39.811 38.460 -0.470 0.000 1.258 145 Y HN 0.463 nan 8.280 nan 0.000 0.478 146 F N 3.630 123.691 119.950 0.184 0.000 2.650 146 F HA 0.612 5.153 4.527 0.023 0.000 0.310 146 F C -2.905 173.135 175.800 0.400 0.000 1.112 146 F CA -2.222 55.958 58.000 0.300 0.000 0.986 146 F CB 2.311 41.414 39.000 0.172 0.000 1.285 146 F HN 0.449 nan 8.300 nan 0.000 0.440 147 P HA 0.193 nan 4.420 nan 0.000 0.289 147 P C -0.996 176.227 177.300 -0.128 0.000 1.299 147 P CA -0.201 62.351 63.100 -0.912 0.000 0.766 147 P CB 0.895 32.091 31.700 -0.840 0.000 1.226 148 E N 0.178 120.197 120.200 -0.302 0.000 2.392 148 E HA 0.218 4.584 4.350 0.026 0.000 0.259 148 E C -1.693 174.840 176.600 -0.111 0.000 1.108 148 E CA -1.108 55.207 56.400 -0.142 0.000 0.916 148 E CB -0.305 29.178 29.700 -0.362 0.000 0.989 148 E HN 0.468 nan 8.360 nan 0.000 0.432 149 P HA 0.259 nan 4.420 nan 0.000 0.292 149 P C -1.035 176.218 177.300 -0.078 0.000 1.304 149 P CA -0.615 62.459 63.100 -0.044 0.000 0.848 149 P CB 0.981 32.637 31.700 -0.073 0.000 1.260 150 V N -3.149 116.639 119.914 -0.209 0.000 2.881 150 V HA 0.872 5.007 4.120 0.026 0.000 0.316 150 V C -0.114 175.877 176.094 -0.171 0.000 1.070 150 V CA -0.607 61.516 62.300 -0.294 0.000 0.976 150 V CB 1.033 32.491 31.823 -0.609 0.000 1.038 150 V HN 0.821 nan 8.190 nan 0.000 0.446 151 T N 1.708 116.171 114.554 -0.152 0.000 2.856 151 T HA 0.776 5.142 4.350 0.026 0.000 0.283 151 T C -0.854 173.762 174.700 -0.139 0.000 1.008 151 T CA -0.584 61.446 62.100 -0.117 0.000 0.997 151 T CB 1.599 70.409 68.868 -0.095 0.000 0.992 151 T HN 1.113 nan 8.240 nan 0.000 0.454 152 L N 2.918 124.062 121.223 -0.131 0.000 2.436 152 L HA 0.767 5.123 4.340 0.026 0.000 0.268 152 L C -0.442 176.318 176.870 -0.183 0.000 0.974 152 L CA -0.330 54.394 54.840 -0.193 0.000 0.826 152 L CB 2.150 44.088 42.059 -0.201 0.000 1.291 152 L HN 1.189 nan 8.230 nan 0.000 0.406 153 T N -0.780 113.628 114.554 -0.244 0.000 2.864 153 T HA 0.620 4.986 4.350 0.026 0.000 0.289 153 T C -1.439 173.079 174.700 -0.303 0.000 1.082 153 T CA -0.633 61.371 62.100 -0.160 0.000 1.009 153 T CB 1.382 70.214 68.868 -0.060 0.000 1.234 153 T HN 0.540 nan 8.240 nan 0.000 0.526 154 W N 0.737 122.023 121.300 -0.023 0.000 2.600 154 W HA 0.552 5.197 4.660 -0.025 0.000 0.325 154 W C -0.134 176.378 176.519 -0.012 0.000 1.034 154 W CA -0.420 56.913 57.345 -0.020 0.000 1.226 154 W CB 1.097 30.540 29.460 -0.030 0.000 1.379 154 W HN 0.813 nan 8.180 nan 0.000 0.466 155 N N 2.048 120.887 118.700 0.233 0.000 2.714 155 N HA -0.243 4.513 4.740 0.026 0.000 0.252 155 N C 0.258 175.818 175.510 0.084 0.000 1.014 155 N CA 1.691 54.826 53.050 0.141 0.000 0.735 155 N CB -1.563 37.010 38.487 0.144 0.000 0.924 155 N HN 0.535 nan 8.380 nan 0.000 0.540 156 S N -3.060 112.668 115.700 0.046 0.000 3.476 156 S HA -0.178 4.308 4.470 0.026 0.000 0.309 156 S C 1.413 176.028 174.600 0.024 0.000 1.222 156 S CA 1.827 60.037 58.200 0.018 0.000 0.922 156 S CB -1.463 61.746 63.200 0.016 0.000 1.023 156 S HN 1.629 nan 8.310 nan 0.000 0.591 157 G N -0.503 108.326 108.800 0.047 0.000 2.232 157 G HA2 -0.329 3.646 3.960 0.026 0.000 0.226 157 G HA3 -0.329 3.646 3.960 0.026 0.000 0.226 157 G C 0.868 175.802 174.900 0.056 0.000 0.996 157 G CA 0.674 45.803 45.100 0.047 0.000 0.626 157 G HN 1.502 nan 8.290 nan 0.000 0.509 158 S N -0.287 115.447 115.700 0.058 0.000 2.474 158 S HA 0.312 4.798 4.470 0.026 0.000 0.235 158 S C 1.004 175.635 174.600 0.051 0.000 0.997 158 S CA 0.561 58.789 58.200 0.047 0.000 0.949 158 S CB 0.176 63.402 63.200 0.043 0.000 0.766 158 S HN 0.501 nan 8.310 nan 0.000 0.517 159 L N 1.691 122.962 121.223 0.080 0.000 2.277 159 L HA 0.598 4.954 4.340 0.026 0.000 0.284 159 L C 0.610 177.524 176.870 0.073 0.000 1.028 159 L CA 0.057 54.930 54.840 0.056 0.000 0.835 159 L CB 1.317 43.408 42.059 0.053 0.000 1.215 159 L HN 0.355 nan 8.230 nan 0.000 0.425 160 S N 1.723 117.438 115.700 0.025 0.000 3.031 160 S HA 0.373 4.859 4.470 0.026 0.000 0.253 160 S C 0.112 174.697 174.600 -0.025 0.000 0.996 160 S CA -0.181 58.033 58.200 0.024 0.000 1.098 160 S CB 0.744 63.959 63.200 0.026 0.000 1.042 160 S HN 0.460 nan 8.310 nan 0.000 0.593 161 S N -1.300 114.364 115.700 -0.061 0.000 2.671 161 S HA 0.677 5.163 4.470 0.026 0.000 0.277 161 S C 0.899 175.408 174.600 -0.152 0.000 1.165 161 S CA 0.734 58.871 58.200 -0.105 0.000 0.822 161 S CB 0.846 63.998 63.200 -0.080 0.000 1.150 161 S HN 1.718 nan 8.310 nan 0.000 0.479 162 G N -0.001 108.686 108.800 -0.189 0.000 2.175 162 G HA2 -0.199 3.777 3.960 0.026 0.000 0.265 162 G HA3 -0.199 3.777 3.960 0.026 0.000 0.265 162 G C -0.019 174.681 174.900 -0.333 0.000 0.979 162 G CA 0.526 45.487 45.100 -0.232 0.000 0.663 162 G HN 1.120 nan 8.290 nan 0.000 0.533 163 V N 1.811 121.514 119.914 -0.352 0.000 2.427 163 V HA 0.576 4.712 4.120 0.026 0.000 0.286 163 V C -0.092 175.732 176.094 -0.450 0.000 1.034 163 V CA -0.934 61.187 62.300 -0.300 0.000 0.893 163 V CB 1.663 33.431 31.823 -0.091 0.000 0.982 163 V HN 0.337 nan 8.190 nan 0.000 0.452 164 H N 2.224 121.247 119.070 -0.077 0.000 2.708 164 H HA 0.425 4.991 4.556 0.016 0.000 0.320 164 H C -0.501 174.649 175.328 -0.298 0.000 0.991 164 H CA -0.373 55.515 56.048 -0.266 0.000 1.243 164 H CB 1.928 31.480 29.762 -0.350 0.000 1.446 164 H HN 0.549 nan 8.280 nan 0.000 0.502 165 T N 4.829 119.273 114.554 -0.184 0.000 2.771 165 T HA 0.341 4.707 4.350 0.026 0.000 0.281 165 T C 0.138 174.724 174.700 -0.192 0.000 0.982 165 T CA -0.486 61.584 62.100 -0.050 0.000 0.978 165 T CB 0.359 69.255 68.868 0.048 0.000 0.930 165 T HN 0.173 nan 8.240 nan 0.000 0.447 166 F N 3.297 123.318 119.950 0.119 0.000 2.379 166 F HA 0.435 5.011 4.527 0.082 0.000 0.332 166 F C -1.765 174.089 175.800 0.090 0.000 1.096 166 F CA -2.537 55.521 58.000 0.097 0.000 1.105 166 F CB 0.316 39.369 39.000 0.089 0.000 1.189 166 F HN 0.330 nan 8.300 nan 0.000 0.515 167 P HA 0.095 nan 4.420 nan 0.000 0.265 167 P C -0.814 176.605 177.300 0.198 0.000 1.193 167 P CA -0.183 63.019 63.100 0.169 0.000 0.765 167 P CB 0.371 32.154 31.700 0.138 0.000 0.823 168 A N 2.977 125.908 122.820 0.185 0.000 2.498 168 A HA 0.418 4.754 4.320 0.026 0.000 0.239 168 A C 0.337 178.063 177.584 0.237 0.000 1.068 168 A CA -0.043 52.133 52.037 0.232 0.000 0.766 168 A CB -0.242 18.902 19.000 0.239 0.000 1.003 168 A HN 0.484 nan 8.150 nan 0.000 0.497 169 V N 0.585 120.627 119.914 0.212 0.000 2.960 169 V HA 0.772 4.908 4.120 0.026 0.000 0.315 169 V C -0.569 175.550 176.094 0.040 0.000 1.087 169 V CA -1.223 61.161 62.300 0.141 0.000 0.982 169 V CB 1.613 33.479 31.823 0.072 0.000 1.039 169 V HN 0.772 nan 8.190 nan 0.000 0.437 170 L N 2.809 123.981 121.223 -0.084 0.000 2.265 170 L HA 0.549 4.905 4.340 0.026 0.000 0.288 170 L C -0.075 176.684 176.870 -0.185 0.000 1.058 170 L CA 0.359 55.012 54.840 -0.311 0.000 0.809 170 L CB 0.846 42.716 42.059 -0.315 0.000 1.179 170 L HN 1.000 nan 8.230 nan 0.000 0.429 171 Q N 3.890 123.571 119.800 -0.200 0.000 2.320 171 Q HA 0.513 4.869 4.340 0.026 0.000 0.268 171 Q C -0.201 175.712 176.000 -0.145 0.000 1.023 171 Q CA 0.116 55.843 55.803 -0.126 0.000 0.744 171 Q CB 1.019 29.709 28.738 -0.079 0.000 1.246 171 Q HN 0.919 nan 8.270 nan 0.000 0.462 172 S N 2.440 118.063 115.700 -0.128 0.000 3.886 172 S HA -0.165 4.321 4.470 0.026 0.000 0.631 172 S C 0.741 175.229 174.600 -0.186 0.000 2.088 172 S CA 1.324 59.440 58.200 -0.140 0.000 3.080 172 S CB -1.525 61.594 63.200 -0.134 0.000 0.293 172 S HN 1.636 nan 8.310 nan 0.000 1.168 173 G N 0.582 109.244 108.800 -0.231 0.000 4.391 173 G HA2 -0.175 3.801 3.960 0.026 0.000 0.210 173 G HA3 -0.175 3.801 3.960 0.026 0.000 0.210 173 G C -0.179 174.543 174.900 -0.297 0.000 1.547 173 G CA 0.231 45.183 45.100 -0.248 0.000 1.103 173 G HN 1.426 nan 8.290 nan 0.000 0.637 174 L N 0.177 121.235 121.223 -0.276 0.000 2.341 174 L HA 0.730 5.086 4.340 0.026 0.000 0.267 174 L C -0.350 176.260 176.870 -0.434 0.000 1.009 174 L CA -1.339 53.362 54.840 -0.232 0.000 0.819 174 L CB 1.798 43.789 42.059 -0.113 0.000 1.323 174 L HN 0.310 nan 8.230 nan 0.000 0.425 175 Y N -0.172 119.894 120.300 -0.390 0.000 2.307 175 Y HA 0.471 5.033 4.550 0.020 0.000 0.324 175 Y C 0.396 175.946 175.900 -0.584 0.000 1.238 175 Y CA -0.168 57.571 58.100 -0.602 0.000 1.280 175 Y CB 1.744 39.613 38.460 -0.985 0.000 1.248 175 Y HN 0.393 nan 8.280 nan 0.000 0.508 176 T N 4.127 118.633 114.554 -0.080 0.000 2.916 176 T HA 0.579 4.945 4.350 0.026 0.000 0.298 176 T C -1.550 173.275 174.700 0.208 0.000 1.031 176 T CA -0.711 61.445 62.100 0.092 0.000 0.993 176 T CB 1.197 70.100 68.868 0.059 0.000 1.045 176 T HN 0.564 nan 8.240 nan 0.000 0.454 177 L N 2.506 123.901 121.223 0.286 0.000 2.409 177 L HA 0.884 5.240 4.340 0.026 0.000 0.262 177 L C -0.716 176.277 176.870 0.205 0.000 0.992 177 L CA -0.434 54.562 54.840 0.260 0.000 0.817 177 L CB 1.990 44.227 42.059 0.298 0.000 1.350 177 L HN 0.805 nan 8.230 nan 0.000 0.411 178 S N 1.892 117.731 115.700 0.233 0.000 2.634 178 S HA 0.835 5.321 4.470 0.026 0.000 0.296 178 S C -0.832 174.006 174.600 0.396 0.000 1.104 178 S CA -0.673 57.673 58.200 0.242 0.000 0.920 178 S CB 1.862 65.152 63.200 0.151 0.000 1.111 178 S HN 0.725 nan 8.310 nan 0.000 0.493 179 S N 0.611 116.546 115.700 0.391 0.000 2.546 179 S HA 0.737 5.223 4.470 0.026 0.000 0.272 179 S C -0.939 173.996 174.600 0.558 0.000 1.140 179 S CA -0.461 58.037 58.200 0.496 0.000 0.920 179 S CB 1.328 64.777 63.200 0.416 0.000 1.083 179 S HN 1.415 nan 8.310 nan 0.000 0.476 180 S N 2.565 118.548 115.700 0.473 0.000 2.532 180 S HA 0.853 5.339 4.470 0.026 0.000 0.301 180 S C -0.860 173.689 174.600 -0.085 0.000 1.083 180 S CA -0.708 57.631 58.200 0.232 0.000 1.025 180 S CB 1.590 64.940 63.200 0.249 0.000 1.056 180 S HN 0.973 nan 8.310 nan 0.000 0.494 181 V N 1.893 121.505 119.914 -0.504 0.000 2.656 181 V HA 0.727 4.863 4.120 0.026 0.000 0.307 181 V C -0.980 174.836 176.094 -0.463 0.000 1.051 181 V CA -0.152 61.715 62.300 -0.721 0.000 0.893 181 V CB 2.269 33.166 31.823 -1.544 0.000 0.999 181 V HN 1.137 nan 8.190 nan 0.000 0.426 182 T N 6.202 120.566 114.554 -0.316 0.000 2.786 182 T HA 0.664 5.030 4.350 0.026 0.000 0.283 182 T C -0.495 174.101 174.700 -0.174 0.000 0.992 182 T CA -0.293 61.687 62.100 -0.200 0.000 0.954 182 T CB 1.273 70.078 68.868 -0.106 0.000 0.934 182 T HN 1.028 nan 8.240 nan 0.000 0.440 183 V N 0.729 120.559 119.914 -0.139 0.000 3.126 183 V HA 0.737 4.873 4.120 0.026 0.000 0.314 183 V C 0.187 176.269 176.094 -0.020 0.000 1.138 183 V CA -1.010 61.244 62.300 -0.077 0.000 1.034 183 V CB 1.563 33.348 31.823 -0.063 0.000 1.075 183 V HN 0.690 nan 8.190 nan 0.000 0.442 184 T N 1.913 116.469 114.554 0.003 0.000 2.928 184 T HA 0.115 4.481 4.350 0.026 0.000 0.305 184 T C 1.426 176.160 174.700 0.056 0.000 1.035 184 T CA 0.819 62.932 62.100 0.022 0.000 1.145 184 T CB 1.027 69.907 68.868 0.019 0.000 0.963 184 T HN 0.915 nan 8.240 nan 0.000 0.545 185 S N 2.356 118.091 115.700 0.059 0.000 2.402 185 S HA -0.152 4.334 4.470 0.026 0.000 0.233 185 S C 2.354 177.003 174.600 0.082 0.000 1.030 185 S CA 1.539 59.791 58.200 0.087 0.000 1.003 185 S CB -0.263 62.976 63.200 0.064 0.000 0.813 185 S HN 0.919 nan 8.310 nan 0.000 0.477 186 S N 0.599 116.330 115.700 0.052 0.000 2.489 186 S HA -0.024 4.462 4.470 0.026 0.000 0.228 186 S C 1.652 176.277 174.600 0.042 0.000 0.995 186 S CA 0.975 59.195 58.200 0.033 0.000 0.934 186 S CB -0.605 62.607 63.200 0.020 0.000 0.771 186 S HN 0.449 nan 8.310 nan 0.000 0.522 187 T N 0.167 114.765 114.554 0.075 0.000 2.770 187 T HA 0.039 4.404 4.350 0.026 0.000 0.263 187 T C 0.038 174.830 174.700 0.152 0.000 1.039 187 T CA 0.846 63.003 62.100 0.095 0.000 1.142 187 T CB -0.182 68.744 68.868 0.096 0.000 0.868 187 T HN 0.693 nan 8.240 nan 0.000 0.435 188 W N 2.861 124.154 121.300 -0.011 0.000 2.702 188 W HA 0.438 5.131 4.660 0.054 0.000 0.331 188 W C -2.301 174.218 176.519 -0.001 0.000 1.049 188 W CA -2.333 55.009 57.345 -0.004 0.000 1.230 188 W CB 1.620 31.073 29.460 -0.012 0.000 1.408 188 W HN -0.163 nan 8.180 nan 0.000 0.492 189 P HA -0.060 nan 4.420 nan 0.000 0.249 189 P C 1.143 178.126 177.300 -0.528 0.000 1.229 189 P CA 1.086 63.355 63.100 -1.385 0.000 0.788 189 P CB 0.226 31.149 31.700 -1.295 0.000 1.072 190 S N -0.659 114.884 115.700 -0.263 0.000 2.382 190 S HA -0.117 4.369 4.470 0.026 0.000 0.228 190 S C 1.078 175.643 174.600 -0.059 0.000 1.027 190 S CA 0.556 58.679 58.200 -0.129 0.000 0.991 190 S CB -0.869 62.287 63.200 -0.075 0.000 0.823 190 S HN 0.265 nan 8.310 nan 0.000 0.469 191 Q N 2.100 121.899 119.800 -0.002 0.000 2.256 191 Q HA 0.499 4.855 4.340 0.026 0.000 0.257 191 Q C -0.416 175.666 176.000 0.137 0.000 0.936 191 Q CA -0.530 55.309 55.803 0.061 0.000 0.903 191 Q CB 1.713 30.499 28.738 0.080 0.000 1.263 191 Q HN 0.530 nan 8.270 nan 0.000 0.440 192 S N 2.680 118.459 115.700 0.132 0.000 2.564 192 S HA 0.421 4.907 4.470 0.026 0.000 0.278 192 S C -0.097 174.659 174.600 0.260 0.000 1.333 192 S CA -0.428 57.892 58.200 0.200 0.000 1.048 192 S CB 0.379 63.661 63.200 0.136 0.000 0.900 192 S HN 0.514 nan 8.310 nan 0.000 0.505 193 I N 2.518 123.299 120.570 0.350 0.000 2.466 193 I HA 0.354 4.540 4.170 0.026 0.000 0.289 193 I C -0.488 175.809 176.117 0.301 0.000 1.026 193 I CA -0.484 60.984 61.300 0.280 0.000 1.078 193 I CB 2.390 40.478 38.000 0.146 0.000 1.249 193 I HN 0.655 nan 8.210 nan 0.000 0.429 194 T N 4.179 118.912 114.554 0.298 0.000 2.881 194 T HA 0.188 4.554 4.350 0.026 0.000 0.290 194 T C -0.811 173.936 174.700 0.078 0.000 1.000 194 T CA -0.357 61.855 62.100 0.186 0.000 0.978 194 T CB 1.729 70.659 68.868 0.104 0.000 0.997 194 T HN 0.636 nan 8.240 nan 0.000 0.443 195 c N 4.547 123.044 118.600 -0.171 0.000 2.394 195 c HA 0.491 5.077 4.570 0.026 0.000 0.362 195 c C -0.028 173.848 174.090 -0.357 0.000 1.268 195 c CA -0.709 55.239 56.329 -0.634 0.000 1.828 195 c CB -1.838 40.285 42.510 -0.646 0.000 2.442 195 c HN 0.904 nan 8.230 nan 0.000 0.549 196 N N 4.253 122.738 118.700 -0.359 0.000 2.444 196 N HA 0.581 5.337 4.740 0.026 0.000 0.262 196 N C -1.180 174.192 175.510 -0.229 0.000 0.974 196 N CA -0.494 52.427 53.050 -0.215 0.000 0.933 196 N CB 1.679 40.082 38.487 -0.140 0.000 1.137 196 N HN 0.443 nan 8.380 nan 0.000 0.498 197 V N 0.987 120.788 119.914 -0.189 0.000 2.604 197 V HA 0.857 4.993 4.120 0.026 0.000 0.305 197 V C -0.419 175.594 176.094 -0.136 0.000 1.043 197 V CA -0.839 61.352 62.300 -0.182 0.000 0.888 197 V CB 1.610 33.316 31.823 -0.195 0.000 0.995 197 V HN 0.760 nan 8.190 nan 0.000 0.429 198 A N 2.561 125.301 122.820 -0.132 0.000 2.343 198 A HA 0.660 4.996 4.320 0.026 0.000 0.308 198 A C -0.787 176.743 177.584 -0.090 0.000 1.092 198 A CA -0.480 51.498 52.037 -0.100 0.000 0.751 198 A CB 0.896 19.839 19.000 -0.095 0.000 1.203 198 A HN 0.980 nan 8.150 nan 0.000 0.452 199 H N 4.885 123.850 119.070 -0.176 0.000 2.632 199 H HA 0.279 4.853 4.556 0.029 0.000 0.258 199 H C -2.200 173.060 175.328 -0.113 0.000 1.278 199 H CA -1.861 54.075 56.048 -0.187 0.000 1.352 199 H CB 1.333 30.977 29.762 -0.197 0.000 1.418 199 H HN 0.355 nan 8.280 nan 0.000 0.513 200 P HA -0.196 nan 4.420 nan 0.000 0.216 200 P C 1.363 178.467 177.300 -0.326 0.000 1.154 200 P CA 2.057 64.996 63.100 -0.268 0.000 0.865 200 P CB 0.186 31.759 31.700 -0.212 0.000 0.789 201 A N -0.414 122.073 122.820 -0.556 0.000 2.015 201 A HA -0.126 4.209 4.320 0.026 0.000 0.219 201 A C 2.057 179.515 177.584 -0.210 0.000 1.163 201 A CA 1.991 53.806 52.037 -0.370 0.000 0.646 201 A CB -1.215 17.575 19.000 -0.350 0.000 0.806 201 A HN 0.359 nan 8.150 nan 0.000 0.448 202 S N -2.133 113.446 115.700 -0.202 0.000 2.557 202 S HA 0.280 4.766 4.470 0.026 0.000 0.223 202 S C 0.583 175.191 174.600 0.014 0.000 0.969 202 S CA 0.675 58.906 58.200 0.051 0.000 0.927 202 S CB -0.259 63.108 63.200 0.279 0.000 0.806 202 S HN 0.696 nan 8.310 nan 0.000 0.489 203 S N 0.778 116.446 115.700 -0.053 0.000 3.521 203 S HA -0.146 4.340 4.470 0.026 0.000 0.328 203 S C 0.245 174.832 174.600 -0.020 0.000 1.165 203 S CA 1.071 59.246 58.200 -0.042 0.000 0.941 203 S CB -2.412 60.773 63.200 -0.026 0.000 0.951 203 S HN 0.769 nan 8.310 nan 0.000 0.539 204 T N 2.493 117.048 114.554 0.000 0.000 2.832 204 T HA 0.421 4.787 4.350 0.026 0.000 0.296 204 T C 0.154 174.841 174.700 -0.022 0.000 0.968 204 T CA 0.017 62.124 62.100 0.011 0.000 1.107 204 T CB 0.842 69.747 68.868 0.061 0.000 0.916 204 T HN 0.190 nan 8.240 nan 0.000 0.517 205 K N 2.509 122.891 120.400 -0.031 0.000 2.541 205 K HA 0.603 4.939 4.320 0.026 0.000 0.250 205 K C -1.580 174.991 176.600 -0.049 0.000 0.950 205 K CA -0.642 55.617 56.287 -0.047 0.000 0.805 205 K CB 2.201 34.675 32.500 -0.043 0.000 1.166 205 K HN 0.303 nan 8.250 nan 0.000 0.430 206 V N 2.807 122.681 119.914 -0.067 0.000 2.638 206 V HA 0.291 4.427 4.120 0.026 0.000 0.306 206 V C -1.080 174.967 176.094 -0.079 0.000 1.052 206 V CA -0.932 61.328 62.300 -0.067 0.000 0.885 206 V CB 2.126 33.902 31.823 -0.078 0.000 0.999 206 V HN 0.701 nan 8.190 nan 0.000 0.424 207 D N 3.901 124.268 120.400 -0.055 0.000 2.381 207 D HA 0.369 5.025 4.640 0.026 0.000 0.235 207 D C -0.502 175.780 176.300 -0.030 0.000 1.068 207 D CA -0.587 53.382 54.000 -0.052 0.000 0.832 207 D CB 2.413 43.197 40.800 -0.027 0.000 1.101 207 D HN 0.303 nan 8.370 nan 0.000 0.515 208 K N 2.328 122.703 120.400 -0.042 0.000 2.389 208 K HA 0.174 4.510 4.320 0.026 0.000 0.261 208 K C -0.498 176.128 176.600 0.043 0.000 1.014 208 K CA -0.705 55.581 56.287 -0.001 0.000 0.920 208 K CB 0.874 33.363 32.500 -0.020 0.000 1.149 208 K HN 0.104 nan 8.250 nan 0.000 0.444 209 K N 5.067 125.516 120.400 0.081 0.000 2.350 209 K HA 0.174 4.510 4.320 0.026 0.000 0.279 209 K C -0.262 176.446 176.600 0.179 0.000 1.027 209 K CA -0.491 55.879 56.287 0.137 0.000 0.969 209 K CB 0.467 33.043 32.500 0.128 0.000 0.954 209 K HN 0.523 nan 8.250 nan 0.000 0.474 210 I N 4.973 125.691 120.570 0.247 0.000 2.322 210 I HA 0.118 4.304 4.170 0.026 0.000 0.292 210 I C 0.279 176.657 176.117 0.436 0.000 1.060 210 I CA -0.014 61.450 61.300 0.273 0.000 1.309 210 I CB 0.545 38.635 38.000 0.150 0.000 1.415 210 I HN 0.598 nan 8.210 nan 0.000 0.492 211 E N 8.160 128.562 120.200 0.336 0.000 2.231 211 E HA 0.423 4.789 4.350 0.026 0.000 0.277 211 E C -2.140 174.681 176.600 0.368 0.000 0.999 211 E CA -1.665 54.916 56.400 0.300 0.000 0.827 211 E CB 1.309 31.107 29.700 0.164 0.000 1.101 211 E HN 0.343 nan 8.360 nan 0.000 0.393 212 P HA 0.155 nan 4.420 nan 0.000 0.272 212 P C -0.147 177.234 177.300 0.136 0.000 1.230 212 P CA -0.141 63.081 63.100 0.203 0.000 0.788 212 P CB 1.130 32.723 31.700 -0.179 0.000 0.949 213 R N 0.000 120.585 120.500 0.142 0.000 2.786 213 R HA 0.000 4.356 4.340 0.026 0.000 0.208 213 R CA 0.000 56.153 56.100 0.088 0.000 0.921 213 R CB 0.000 30.353 30.300 0.088 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535