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 1urg_1_A DATA FIRST_RESID 30 DATA SEQUENCE QTITVWSWQT GPELQDVKQI AAQWAKAHGD KVIVVDQSSN PKGFQFYATA DATA SEQUENCE ARTGKGPDVV FGMPHDNNGV FAEEGLMAPV PSGVLNTGLY APNTIDAIKV DATA SEQUENCE NGTMYSVPVS VQVAAIYYNK KLVPQPPQTW AEFVKDANAH GFMYDQANLY DATA SEQUENCE FDYAIIGGYG GYVFKDNNGT LDPNNIGLDT PGAVQAYTLM RDMVSKYHWM DATA SEQUENCE TPSTNGSIAK AEFLAGKIGM YVSGPWDTAD IEKAKIDFGV TPWPTLPNGK DATA SEQUENCE HATPFLGVIT AFVNKESKTQ AADWSLVQAL TSAQAQQMYF RDSQQIPALL DATA SEQUENCE SVQRSSAVQS SPTFKAFVEQ LRYAVPMPNI PQMQAVWQAM SILQNIIAGK DATA SEQUENCE VSPEQGAKDF VQNIQKGIMA QGS 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 176.029 176.000 0.048 0.000 1.003 30 Q CA 0.000 55.826 55.803 0.038 0.000 1.022 30 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 31 T N -2.107 112.473 114.554 0.042 0.000 2.906 31 T HA 0.862 5.210 4.350 -0.002 0.000 0.295 31 T C -0.381 174.339 174.700 0.033 0.000 1.061 31 T CA -0.628 61.500 62.100 0.046 0.000 1.000 31 T CB 0.986 69.876 68.868 0.036 0.000 1.103 31 T HN 0.435 nan 8.240 nan 0.000 0.486 32 I N 2.081 122.670 120.570 0.033 0.000 2.406 32 I HA 0.371 4.540 4.170 -0.002 0.000 0.290 32 I C -0.072 176.022 176.117 -0.038 0.000 0.999 32 I CA -0.754 60.536 61.300 -0.017 0.000 1.124 32 I CB 2.164 40.147 38.000 -0.029 0.000 1.289 32 I HN 0.704 nan 8.210 nan 0.000 0.441 33 T N 5.744 120.256 114.554 -0.069 0.000 2.795 33 T HA 0.477 4.825 4.350 -0.002 0.000 0.282 33 T C -0.241 174.398 174.700 -0.101 0.000 0.980 33 T CA -0.417 61.654 62.100 -0.049 0.000 1.012 33 T CB 1.751 70.598 68.868 -0.034 0.000 0.936 33 T HN 0.170 nan 8.240 nan 0.000 0.457 34 V N 3.822 123.729 119.914 -0.011 0.000 2.448 34 V HA 0.444 4.563 4.120 -0.002 0.000 0.295 34 V C -1.039 175.194 176.094 0.232 0.000 1.025 34 V CA -0.972 61.327 62.300 -0.002 0.000 0.859 34 V CB 1.535 33.328 31.823 -0.050 0.000 0.988 34 V HN 0.790 nan 8.190 nan 0.000 0.431 35 W N 2.704 123.961 121.300 -0.072 0.000 2.429 35 W HA 0.649 5.308 4.660 -0.002 0.000 0.314 35 W C 0.390 176.898 176.519 -0.019 0.000 1.062 35 W CA -0.917 56.371 57.345 -0.094 0.000 1.211 35 W CB 1.765 31.179 29.460 -0.077 0.000 1.305 35 W HN 0.500 nan 8.180 nan 0.000 0.476 36 S N 3.427 119.196 115.700 0.115 0.000 2.478 36 S HA 0.376 4.845 4.470 -0.002 0.000 0.312 36 S C 0.089 174.731 174.600 0.070 0.000 1.094 36 S CA -0.477 57.852 58.200 0.214 0.000 1.081 36 S CB 0.665 63.979 63.200 0.189 0.000 1.007 36 S HN 0.598 nan 8.310 nan 0.000 0.475 37 W N 2.940 124.333 121.300 0.154 0.000 3.278 37 W HA 0.226 4.884 4.660 -0.002 0.000 0.308 37 W C 0.183 176.764 176.519 0.103 0.000 1.253 37 W CA -0.265 57.154 57.345 0.122 0.000 1.759 37 W CB 0.471 30.075 29.460 0.241 0.000 1.093 37 W HN 0.553 nan 8.180 nan 0.000 0.648 38 Q N 0.134 120.099 119.800 0.275 0.000 2.282 38 Q HA 0.310 4.649 4.340 -0.002 0.000 0.260 38 Q C 0.158 176.237 176.000 0.133 0.000 0.964 38 Q CA 0.217 56.145 55.803 0.208 0.000 0.880 38 Q CB 2.848 31.728 28.738 0.236 0.000 1.286 38 Q HN -0.208 nan 8.270 nan 0.000 0.445 39 T N -0.313 114.300 114.554 0.098 0.000 2.718 39 T HA 0.767 5.115 4.350 -0.002 0.000 0.267 39 T C 0.201 174.939 174.700 0.063 0.000 0.957 39 T CA 0.536 62.666 62.100 0.050 0.000 1.025 39 T CB 0.951 69.827 68.868 0.014 0.000 1.355 39 T HN 0.839 nan 8.240 nan 0.000 0.572 40 G N 1.133 109.958 108.800 0.042 0.000 2.569 40 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.259 40 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.259 40 G C -1.839 173.093 174.900 0.053 0.000 1.263 40 G CA 0.084 45.213 45.100 0.049 0.000 0.928 40 G HN 0.665 nan 8.290 nan 0.000 0.572 41 P HA -0.030 nan 4.420 nan 0.000 0.216 41 P C 1.654 179.015 177.300 0.102 0.000 1.154 41 P CA 2.094 65.238 63.100 0.074 0.000 0.865 41 P CB -0.133 31.611 31.700 0.075 0.000 0.789 42 E N -0.993 119.276 120.200 0.114 0.000 2.110 42 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 42 E C 1.905 178.538 176.600 0.055 0.000 0.988 42 E CA 0.698 57.171 56.400 0.122 0.000 0.804 42 E CB -0.722 29.010 29.700 0.052 0.000 0.745 42 E HN 0.122 nan 8.360 nan 0.000 0.458 43 L N 1.230 122.476 121.223 0.039 0.000 2.046 43 L HA -0.222 4.116 4.340 -0.002 0.000 0.208 43 L C 2.079 178.950 176.870 0.001 0.000 1.077 43 L CA 1.735 56.575 54.840 0.000 0.000 0.747 43 L CB -0.252 41.810 42.059 0.006 0.000 0.896 43 L HN 0.026 nan 8.230 nan 0.000 0.432 44 Q N -0.263 119.555 119.800 0.031 0.000 2.124 44 Q HA -0.185 4.154 4.340 -0.002 0.000 0.202 44 Q C 1.946 177.976 176.000 0.049 0.000 0.977 44 Q CA 1.707 57.530 55.803 0.032 0.000 0.850 44 Q CB -0.521 28.240 28.738 0.038 0.000 0.901 44 Q HN 0.621 nan 8.270 nan 0.000 0.429 45 D N 0.030 120.489 120.400 0.098 0.000 2.117 45 D HA -0.091 4.548 4.640 -0.002 0.000 0.198 45 D C 2.089 178.454 176.300 0.109 0.000 0.982 45 D CA 0.687 54.770 54.000 0.139 0.000 0.828 45 D CB -0.016 40.952 40.800 0.280 0.000 0.967 45 D HN 0.034 nan 8.370 nan 0.000 0.464 46 V N 1.440 121.386 119.914 0.053 0.000 2.332 46 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 46 V C 2.362 178.407 176.094 -0.082 0.000 1.055 46 V CA 1.641 63.870 62.300 -0.120 0.000 1.038 46 V CB -0.340 31.257 31.823 -0.377 0.000 0.651 46 V HN 0.181 nan 8.190 nan 0.000 0.450 47 K N 0.154 120.529 120.400 -0.043 0.000 2.097 47 K HA -0.216 4.102 4.320 -0.002 0.000 0.205 47 K C 2.276 178.882 176.600 0.010 0.000 1.050 47 K CA 1.702 57.977 56.287 -0.019 0.000 0.938 47 K CB -0.218 32.277 32.500 -0.009 0.000 0.718 47 K HN 0.746 nan 8.250 nan 0.000 0.442 48 Q N 0.721 120.535 119.800 0.022 0.000 2.123 48 Q HA -0.092 4.247 4.340 -0.002 0.000 0.199 48 Q C 1.991 178.019 176.000 0.047 0.000 0.966 48 Q CA 1.200 57.024 55.803 0.035 0.000 0.845 48 Q CB -0.309 28.450 28.738 0.035 0.000 0.907 48 Q HN 0.281 nan 8.270 nan 0.000 0.439 49 I N 1.610 122.203 120.570 0.038 0.000 2.252 49 I HA -0.195 3.974 4.170 -0.002 0.000 0.245 49 I C 2.586 178.754 176.117 0.086 0.000 1.102 49 I CA 0.917 62.249 61.300 0.053 0.000 1.385 49 I CB -0.388 37.627 38.000 0.024 0.000 1.064 49 I HN 0.318 nan 8.210 nan 0.000 0.414 50 A N 0.844 123.687 122.820 0.039 0.000 1.898 50 A HA -0.135 4.184 4.320 -0.002 0.000 0.216 50 A C 2.560 180.244 177.584 0.166 0.000 1.181 50 A CA 1.738 53.809 52.037 0.058 0.000 0.620 50 A CB -0.799 18.185 19.000 -0.027 0.000 0.819 50 A HN 0.411 nan 8.150 nan 0.000 0.442 51 A N -0.690 122.197 122.820 0.112 0.000 1.908 51 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 51 A C 2.138 179.804 177.584 0.137 0.000 1.181 51 A CA 1.737 53.842 52.037 0.114 0.000 0.627 51 A CB -0.576 18.466 19.000 0.070 0.000 0.818 51 A HN 0.660 nan 8.150 nan 0.000 0.445 52 Q N -2.236 117.648 119.800 0.140 0.000 2.079 52 Q HA -0.218 4.120 4.340 -0.002 0.000 0.200 52 Q C 1.959 178.073 176.000 0.191 0.000 0.974 52 Q CA 1.594 57.476 55.803 0.133 0.000 0.840 52 Q CB -0.255 28.552 28.738 0.115 0.000 0.898 52 Q HN 0.899 nan 8.270 nan 0.000 0.430 53 W N 1.024 122.362 121.300 0.062 0.000 2.358 53 W HA -0.181 4.477 4.660 -0.003 0.000 0.303 53 W C 2.194 178.811 176.519 0.163 0.000 1.208 53 W CA 1.846 59.257 57.345 0.110 0.000 1.274 53 W CB -0.198 29.276 29.460 0.022 0.000 1.138 53 W HN 0.093 nan 8.180 nan 0.000 0.515 54 A N 0.509 123.562 122.820 0.388 0.000 1.933 54 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 54 A C 1.932 179.534 177.584 0.028 0.000 1.175 54 A CA 1.829 53.995 52.037 0.215 0.000 0.628 54 A CB -0.672 18.486 19.000 0.262 0.000 0.814 54 A HN 0.383 nan 8.150 nan 0.000 0.444 55 K N -0.344 120.076 120.400 0.034 0.000 2.147 55 K HA -0.081 4.238 4.320 -0.002 0.000 0.205 55 K C 2.204 178.757 176.600 -0.079 0.000 1.049 55 K CA 1.161 57.441 56.287 -0.010 0.000 0.936 55 K CB -0.249 32.255 32.500 0.007 0.000 0.722 55 K HN 0.468 nan 8.250 nan 0.000 0.446 56 A N 0.783 123.521 122.820 -0.136 0.000 1.903 56 A HA -0.085 4.233 4.320 -0.002 0.000 0.213 56 A C 1.713 179.039 177.584 -0.431 0.000 1.185 56 A CA 0.867 52.747 52.037 -0.262 0.000 0.628 56 A CB -0.402 18.422 19.000 -0.294 0.000 0.830 56 A HN 0.261 nan 8.150 nan 0.000 0.446 57 H N -1.528 117.241 119.070 -0.501 0.000 2.512 57 H HA 0.137 4.692 4.556 -0.002 0.000 0.279 57 H C 1.899 177.061 175.328 -0.278 0.000 0.999 57 H CA 0.963 56.694 56.048 -0.529 0.000 1.283 57 H CB 0.319 29.396 29.762 -1.141 0.000 1.421 57 H HN 0.627 nan 8.280 nan 0.000 0.554 58 G N 1.251 109.993 108.800 -0.096 0.000 2.253 58 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.251 58 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.251 58 G C -0.173 174.744 174.900 0.028 0.000 0.998 58 G CA 0.377 45.458 45.100 -0.030 0.000 0.621 58 G HN 0.396 nan 8.290 nan 0.000 0.524 59 D N 1.204 121.645 120.400 0.069 0.000 2.372 59 D HA 0.518 5.156 4.640 -0.002 0.000 0.243 59 D C 0.595 176.989 176.300 0.156 0.000 1.121 59 D CA 0.265 54.349 54.000 0.139 0.000 0.898 59 D CB 0.685 41.635 40.800 0.249 0.000 1.202 59 D HN 0.326 nan 8.370 nan 0.000 0.428 60 K N 0.758 121.230 120.400 0.119 0.000 2.227 60 K HA 0.447 4.766 4.320 -0.002 0.000 0.280 60 K C -0.972 175.695 176.600 0.111 0.000 1.041 60 K CA -0.686 55.662 56.287 0.102 0.000 0.905 60 K CB 1.363 33.902 32.500 0.065 0.000 1.068 60 K HN 0.139 nan 8.250 nan 0.000 0.470 61 V N 5.077 125.059 119.914 0.113 0.000 2.417 61 V HA 0.342 4.461 4.120 -0.002 0.000 0.291 61 V C -0.271 175.848 176.094 0.042 0.000 1.024 61 V CA -0.901 61.443 62.300 0.073 0.000 0.861 61 V CB 1.305 33.175 31.823 0.078 0.000 0.985 61 V HN 0.611 nan 8.190 nan 0.000 0.436 62 I N 5.429 126.016 120.570 0.028 0.000 2.378 62 I HA 0.475 4.644 4.170 -0.002 0.000 0.291 62 I C -0.176 175.961 176.117 0.033 0.000 0.992 62 I CA -0.628 60.692 61.300 0.032 0.000 1.154 62 I CB 1.783 39.811 38.000 0.046 0.000 1.315 62 I HN 0.245 nan 8.210 nan 0.000 0.448 63 V N 6.988 126.914 119.914 0.020 0.000 2.417 63 V HA 0.480 4.599 4.120 -0.002 0.000 0.291 63 V C 0.055 176.153 176.094 0.006 0.000 1.024 63 V CA -0.706 61.604 62.300 0.016 0.000 0.861 63 V CB 2.285 34.093 31.823 -0.024 0.000 0.985 63 V HN 0.441 nan 8.190 nan 0.000 0.436 64 V N 3.258 123.183 119.914 0.018 0.000 2.448 64 V HA 0.386 4.505 4.120 -0.002 0.000 0.295 64 V C -0.348 175.608 176.094 -0.229 0.000 1.025 64 V CA -0.631 61.599 62.300 -0.117 0.000 0.859 64 V CB 1.988 33.692 31.823 -0.198 0.000 0.988 64 V HN 0.882 nan 8.190 nan 0.000 0.431 65 D N 3.808 124.060 120.400 -0.248 0.000 2.339 65 D HA 0.193 4.832 4.640 -0.002 0.000 0.241 65 D C 0.554 176.578 176.300 -0.460 0.000 1.183 65 D CA 0.016 53.849 54.000 -0.279 0.000 0.859 65 D CB 1.347 42.035 40.800 -0.185 0.000 1.067 65 D HN 0.466 nan 8.370 nan 0.000 0.484 66 Q N 1.784 121.169 119.800 -0.692 0.000 2.219 66 Q HA 0.006 4.344 4.340 -0.002 0.000 0.209 66 Q C 1.683 177.155 176.000 -0.880 0.000 0.854 66 Q CA 0.018 55.225 55.803 -0.993 0.000 0.960 66 Q CB 0.483 28.178 28.738 -1.737 0.000 1.116 66 Q HN 0.596 nan 8.270 nan 0.000 0.500 67 S N -0.423 114.957 115.700 -0.533 0.000 2.400 67 S HA -0.101 4.367 4.470 -0.002 0.000 0.232 67 S C 1.791 176.263 174.600 -0.213 0.000 1.025 67 S CA 1.501 59.551 58.200 -0.251 0.000 0.993 67 S CB -0.064 63.079 63.200 -0.096 0.000 0.808 67 S HN 0.113 nan 8.310 nan 0.000 0.478 68 S N 1.563 117.116 115.700 -0.244 0.000 2.556 68 S HA 0.228 4.697 4.470 -0.002 0.000 0.216 68 S C 0.505 174.968 174.600 -0.229 0.000 0.970 68 S CA -0.492 57.588 58.200 -0.200 0.000 0.912 68 S CB -0.460 62.639 63.200 -0.169 0.000 0.790 68 S HN 0.596 nan 8.310 nan 0.000 0.504 69 N N 3.694 122.215 118.700 -0.298 0.000 2.414 69 N HA 0.004 4.743 4.740 -0.002 0.000 0.268 69 N C -1.527 173.838 175.510 -0.241 0.000 1.286 69 N CA -0.976 51.873 53.050 -0.335 0.000 0.896 69 N CB 1.094 39.309 38.487 -0.453 0.000 1.093 69 N HN 0.108 nan 8.380 nan 0.000 0.480 70 P HA -0.125 nan 4.420 nan 0.000 0.221 70 P C 0.490 177.717 177.300 -0.122 0.000 1.145 70 P CA 1.119 64.125 63.100 -0.156 0.000 0.795 70 P CB 0.446 32.063 31.700 -0.137 0.000 0.775 71 K N -0.377 119.930 120.400 -0.154 0.000 2.439 71 K HA 0.189 4.508 4.320 -0.002 0.000 0.197 71 K C 1.376 178.018 176.600 0.070 0.000 1.041 71 K CA 0.749 57.021 56.287 -0.026 0.000 0.970 71 K CB -0.797 31.694 32.500 -0.014 0.000 0.773 71 K HN 0.285 nan 8.250 nan 0.000 0.479 72 G N -0.031 108.772 108.800 0.005 0.000 2.698 72 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.233 72 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.233 72 G C 0.604 175.556 174.900 0.085 0.000 1.352 72 G CA -0.060 44.997 45.100 -0.072 0.000 0.879 72 G HN 0.131 nan 8.290 nan 0.000 0.567 73 F N -0.195 119.750 119.950 -0.007 0.000 2.161 73 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 73 F C 2.967 178.754 175.800 -0.021 0.000 1.089 73 F CA 1.901 59.670 58.000 -0.384 0.000 1.282 73 F CB -0.111 38.617 39.000 -0.453 0.000 1.010 73 F HN 0.299 nan 8.300 nan 0.000 0.485 74 Q N -0.338 119.660 119.800 0.331 0.000 2.541 74 Q HA -0.137 4.201 4.340 -0.002 0.000 0.215 74 Q C 1.838 178.100 176.000 0.437 0.000 0.977 74 Q CA 0.491 56.546 55.803 0.421 0.000 0.934 74 Q CB -0.719 28.193 28.738 0.291 0.000 0.988 74 Q HN 0.475 nan 8.270 nan 0.000 0.521 75 F N 0.252 120.401 119.950 0.332 0.000 2.333 75 F HA -0.242 4.284 4.527 -0.002 0.000 0.300 75 F C 1.897 177.942 175.800 0.409 0.000 1.083 75 F CA 0.726 58.932 58.000 0.345 0.000 1.395 75 F CB -0.279 38.951 39.000 0.384 0.000 1.056 75 F HN 0.117 nan 8.300 nan 0.000 0.529 76 Y N 0.721 121.159 120.300 0.229 0.000 2.181 76 Y HA -0.141 4.408 4.550 -0.002 0.000 0.288 76 Y C 2.298 178.035 175.900 -0.271 0.000 1.146 76 Y CA 1.659 59.746 58.100 -0.021 0.000 1.164 76 Y CB -0.902 37.404 38.460 -0.258 0.000 0.982 76 Y HN 0.047 nan 8.280 nan 0.000 0.515 77 A N -0.655 121.974 122.820 -0.318 0.000 1.898 77 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 77 A C 2.241 179.672 177.584 -0.255 0.000 1.181 77 A CA 2.124 53.988 52.037 -0.288 0.000 0.620 77 A CB -1.350 17.745 19.000 0.157 0.000 0.819 77 A HN 0.493 nan 8.150 nan 0.000 0.442 78 T N 0.451 114.921 114.554 -0.139 0.000 2.684 78 T HA -0.108 4.241 4.350 -0.002 0.000 0.267 78 T C 2.206 176.764 174.700 -0.236 0.000 1.036 78 T CA 1.896 63.933 62.100 -0.106 0.000 1.148 78 T CB -0.472 68.427 68.868 0.052 0.000 0.863 78 T HN 0.599 nan 8.240 nan 0.000 0.436 79 A N 1.340 123.881 122.820 -0.466 0.000 1.873 79 A HA 0.260 4.579 4.320 -0.002 0.000 0.215 79 A C 2.635 179.990 177.584 -0.382 0.000 1.186 79 A CA 1.678 53.469 52.037 -0.411 0.000 0.616 79 A CB -1.122 17.603 19.000 -0.458 0.000 0.823 79 A HN 0.502 nan 8.150 nan 0.000 0.442 80 A N -0.382 122.081 122.820 -0.595 0.000 2.070 80 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 80 A C 2.164 179.553 177.584 -0.325 0.000 1.159 80 A CA 1.462 53.158 52.037 -0.568 0.000 0.656 80 A CB -0.431 17.983 19.000 -0.976 0.000 0.800 80 A HN 0.555 nan 8.150 nan 0.000 0.453 81 R N -0.574 119.769 120.500 -0.261 0.000 2.115 81 R HA -0.057 4.281 4.340 -0.002 0.000 0.226 81 R C 1.483 177.718 176.300 -0.108 0.000 1.100 81 R CA 1.568 57.579 56.100 -0.148 0.000 0.980 81 R CB -0.263 29.975 30.300 -0.103 0.000 0.875 81 R HN 0.655 nan 8.270 nan 0.000 0.445 82 T N -3.302 111.184 114.554 -0.113 0.000 3.223 82 T HA 0.267 4.616 4.350 -0.002 0.000 0.259 82 T C 1.066 175.721 174.700 -0.075 0.000 1.015 82 T CA 0.165 62.222 62.100 -0.072 0.000 0.908 82 T CB 0.952 69.794 68.868 -0.044 0.000 1.054 82 T HN 0.324 nan 8.240 nan 0.000 0.567 83 G N 2.203 110.939 108.800 -0.107 0.000 2.179 83 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.257 83 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.257 83 G C 0.495 175.335 174.900 -0.100 0.000 1.010 83 G CA 0.454 45.494 45.100 -0.099 0.000 0.736 83 G HN 0.603 nan 8.290 nan 0.000 0.513 84 K N 0.179 120.508 120.400 -0.118 0.000 2.440 84 K HA 0.344 4.663 4.320 -0.002 0.000 0.206 84 K C 1.512 178.012 176.600 -0.167 0.000 1.025 84 K CA 0.133 56.375 56.287 -0.076 0.000 1.135 84 K CB 0.923 33.426 32.500 0.006 0.000 0.856 84 K HN 0.365 nan 8.250 nan 0.000 0.502 85 G N 2.948 111.550 108.800 -0.329 0.000 2.599 85 G HA2 0.227 4.186 3.960 -0.002 0.000 0.264 85 G HA3 0.227 4.186 3.960 -0.002 0.000 0.264 85 G C -2.311 172.189 174.900 -0.667 0.000 1.200 85 G CA -0.889 43.844 45.100 -0.611 0.000 0.896 85 G HN -0.076 nan 8.290 nan 0.000 0.536 86 P HA 0.253 nan 4.420 nan 0.000 0.279 86 P C -0.259 176.788 177.300 -0.422 0.000 1.276 86 P CA -0.448 62.148 63.100 -0.841 0.000 0.801 86 P CB 1.847 32.744 31.700 -1.337 0.000 1.127 87 D N -0.962 119.246 120.400 -0.320 0.000 2.162 87 D HA 0.042 4.680 4.640 -0.002 0.000 0.205 87 D C 0.343 176.465 176.300 -0.297 0.000 0.964 87 D CA 1.322 55.177 54.000 -0.243 0.000 0.847 87 D CB 0.325 41.007 40.800 -0.196 0.000 0.988 87 D HN 0.077 nan 8.370 nan 0.000 0.480 88 V N 1.235 120.948 119.914 -0.334 0.000 2.735 88 V HA 0.333 4.452 4.120 -0.002 0.000 0.310 88 V C -0.160 175.700 176.094 -0.390 0.000 1.061 88 V CA -0.779 61.290 62.300 -0.385 0.000 0.913 88 V CB 2.875 34.502 31.823 -0.326 0.000 1.005 88 V HN -0.244 nan 8.190 nan 0.000 0.428 89 V N 4.397 123.945 119.914 -0.610 0.000 2.495 89 V HA 0.546 4.664 4.120 -0.002 0.000 0.298 89 V C -0.903 175.023 176.094 -0.281 0.000 1.031 89 V CA -0.533 61.447 62.300 -0.533 0.000 0.871 89 V CB 1.675 32.733 31.823 -1.274 0.000 0.988 89 V HN 0.719 nan 8.190 nan 0.000 0.432 90 F N 3.017 122.906 119.950 -0.101 0.000 2.520 90 F HA 0.744 5.270 4.527 -0.003 0.000 0.322 90 F C 0.756 176.618 175.800 0.103 0.000 1.103 90 F CA 0.410 58.395 58.000 -0.026 0.000 0.926 90 F CB 2.056 41.039 39.000 -0.028 0.000 1.154 90 F HN 0.776 nan 8.300 nan 0.000 0.453 91 G N 4.744 113.054 108.800 -0.817 0.000 2.182 91 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.248 91 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.248 91 G C -0.527 174.331 174.900 -0.071 0.000 1.042 91 G CA 0.139 44.973 45.100 -0.444 0.000 0.775 91 G HN 0.794 nan 8.290 nan 0.000 0.501 92 M N 0.858 120.408 119.600 -0.083 0.000 2.157 92 M HA 0.632 5.110 4.480 -0.002 0.000 0.354 92 M C -2.371 173.806 176.300 -0.205 0.000 1.170 92 M CA -2.783 52.458 55.300 -0.099 0.000 1.060 92 M CB 1.104 33.762 32.600 0.097 0.000 1.615 92 M HN -0.070 nan 8.290 nan 0.000 0.460 93 P HA 0.087 nan 4.420 nan 0.000 0.268 93 P C -0.370 176.723 177.300 -0.344 0.000 1.204 93 P CA 0.283 63.109 63.100 -0.457 0.000 0.768 93 P CB 0.283 31.477 31.700 -0.843 0.000 0.842 94 H N 2.579 121.534 119.070 -0.191 0.000 2.457 94 H HA -0.185 4.370 4.556 -0.002 0.000 0.297 94 H C 1.233 176.454 175.328 -0.180 0.000 1.092 94 H CA 1.744 57.704 56.048 -0.147 0.000 1.309 94 H CB -0.655 29.058 29.762 -0.081 0.000 1.382 94 H HN 0.382 nan 8.280 nan 0.000 0.535 95 D N 0.749 120.707 120.400 -0.737 0.000 2.178 95 D HA -0.216 4.423 4.640 -0.002 0.000 0.201 95 D C 1.224 177.327 176.300 -0.329 0.000 0.980 95 D CA 0.997 54.723 54.000 -0.457 0.000 0.842 95 D CB -0.421 40.185 40.800 -0.324 0.000 0.948 95 D HN 0.518 nan 8.370 nan 0.000 0.472 96 N N 0.901 119.350 118.700 -0.417 0.000 2.309 96 N HA -0.083 4.655 4.740 -0.002 0.000 0.182 96 N C 1.250 176.157 175.510 -1.005 0.000 1.018 96 N CA 0.512 53.206 53.050 -0.593 0.000 0.876 96 N CB -0.242 37.925 38.487 -0.534 0.000 0.972 96 N HN 0.246 nan 8.380 nan 0.000 0.434 97 N N 0.978 119.276 118.700 -0.669 0.000 2.364 97 N HA -0.075 4.664 4.740 -0.002 0.000 0.183 97 N C 1.825 177.045 175.510 -0.485 0.000 1.022 97 N CA 0.658 53.345 53.050 -0.605 0.000 0.883 97 N CB -0.641 37.663 38.487 -0.305 0.000 0.965 97 N HN 0.285 nan 8.380 nan 0.000 0.438 98 G N 0.680 109.252 108.800 -0.380 0.000 2.440 98 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.218 98 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.218 98 G C 1.640 176.376 174.900 -0.273 0.000 1.154 98 G CA 0.801 45.739 45.100 -0.270 0.000 0.767 98 G HN 0.216 nan 8.290 nan 0.000 0.552 99 V N 0.585 120.292 119.914 -0.345 0.000 2.307 99 V HA -0.099 4.020 4.120 -0.002 0.000 0.245 99 V C 2.521 178.583 176.094 -0.055 0.000 1.045 99 V CA 1.616 63.793 62.300 -0.205 0.000 1.024 99 V CB -0.781 30.925 31.823 -0.195 0.000 0.651 99 V HN 0.456 nan 8.190 nan 0.000 0.449 100 F N 0.799 120.671 119.950 -0.131 0.000 2.095 100 F HA -0.192 4.333 4.527 -0.003 0.000 0.298 100 F C 2.634 178.288 175.800 -0.244 0.000 1.104 100 F CA 0.931 58.854 58.000 -0.128 0.000 1.232 100 F CB -0.675 38.224 39.000 -0.170 0.000 0.987 100 F HN 0.158 nan 8.300 nan 0.000 0.475 101 A N 0.192 122.871 122.820 -0.235 0.000 1.877 101 A HA -0.266 4.052 4.320 -0.002 0.000 0.216 101 A C 2.070 179.455 177.584 -0.333 0.000 1.186 101 A CA 1.960 53.654 52.037 -0.573 0.000 0.620 101 A CB -0.967 17.471 19.000 -0.936 0.000 0.822 101 A HN 0.469 nan 8.150 nan 0.000 0.443 102 E N -0.165 119.913 120.200 -0.203 0.000 2.110 102 E HA -0.203 4.145 4.350 -0.002 0.000 0.193 102 E C 1.509 178.071 176.600 -0.063 0.000 0.988 102 E CA 1.277 57.611 56.400 -0.111 0.000 0.804 102 E CB -0.117 29.529 29.700 -0.090 0.000 0.745 102 E HN 0.734 nan 8.360 nan 0.000 0.458 103 E N -0.850 119.325 120.200 -0.042 0.000 2.494 103 E HA 0.056 4.404 4.350 -0.002 0.000 0.193 103 E C 0.479 177.070 176.600 -0.014 0.000 1.074 103 E CA 0.263 56.654 56.400 -0.014 0.000 0.867 103 E CB 0.316 30.023 29.700 0.012 0.000 0.924 103 E HN 0.450 nan 8.360 nan 0.000 0.502 104 G N 1.570 110.353 108.800 -0.030 0.000 2.246 104 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.273 104 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.273 104 G C 0.510 175.419 174.900 0.016 0.000 1.055 104 G CA 0.184 45.282 45.100 -0.003 0.000 0.851 104 G HN 0.312 nan 8.290 nan 0.000 0.500 105 L N -1.465 119.770 121.223 0.019 0.000 2.640 105 L HA 0.451 4.789 4.340 -0.002 0.000 0.230 105 L C 1.300 178.254 176.870 0.139 0.000 1.123 105 L CA 0.133 55.010 54.840 0.062 0.000 0.900 105 L CB 0.058 42.145 42.059 0.046 0.000 1.146 105 L HN 0.312 nan 8.230 nan 0.000 0.484 106 M N 0.218 119.863 119.600 0.075 0.000 2.393 106 M HA 0.563 5.042 4.480 -0.002 0.000 0.316 106 M C -0.299 176.174 176.300 0.288 0.000 1.087 106 M CA -0.411 54.966 55.300 0.129 0.000 0.937 106 M CB 2.418 34.973 32.600 -0.075 0.000 1.668 106 M HN -0.057 nan 8.290 nan 0.000 0.438 107 A N 3.633 126.660 122.820 0.346 0.000 2.328 107 A HA 0.702 5.021 4.320 -0.002 0.000 0.284 107 A C -2.552 175.321 177.584 0.482 0.000 1.160 107 A CA -1.428 50.841 52.037 0.387 0.000 0.818 107 A CB -0.380 18.857 19.000 0.395 0.000 1.087 107 A HN 0.423 nan 8.150 nan 0.000 0.504 108 P HA 0.154 nan 4.420 nan 0.000 0.269 108 P C -0.394 176.895 177.300 -0.017 0.000 1.215 108 P CA -0.182 62.892 63.100 -0.044 0.000 0.780 108 P CB 0.506 32.085 31.700 -0.202 0.000 0.898 109 V N 5.210 125.006 119.914 -0.197 0.000 2.529 109 V HA 0.097 4.216 4.120 -0.002 0.000 0.292 109 V C -1.382 174.400 176.094 -0.521 0.000 1.028 109 V CA -0.879 61.094 62.300 -0.545 0.000 1.074 109 V CB -0.242 31.348 31.823 -0.389 0.000 0.958 109 V HN 0.641 nan 8.190 nan 0.000 0.481 110 P HA 0.182 nan 4.420 nan 0.000 0.274 110 P C -0.151 176.966 177.300 -0.307 0.000 1.237 110 P CA -0.340 62.508 63.100 -0.420 0.000 0.793 110 P CB 0.643 32.081 31.700 -0.436 0.000 0.977 111 S N -0.009 115.579 115.700 -0.187 0.000 2.568 111 S HA 0.356 4.825 4.470 -0.002 0.000 0.282 111 S C 1.517 176.051 174.600 -0.110 0.000 1.338 111 S CA 1.033 59.155 58.200 -0.129 0.000 1.045 111 S CB -0.189 62.959 63.200 -0.085 0.000 0.873 111 S HN 0.941 nan 8.310 nan 0.000 0.516 112 G N 0.778 109.531 108.800 -0.078 0.000 2.225 112 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.254 112 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.254 112 G C 0.711 175.587 174.900 -0.040 0.000 0.988 112 G CA 0.264 45.336 45.100 -0.046 0.000 0.625 112 G HN 0.591 nan 8.290 nan 0.000 0.527 113 V N 0.410 120.271 119.914 -0.088 0.000 2.500 113 V HA 0.356 4.474 4.120 -0.002 0.000 0.243 113 V C 1.450 177.544 176.094 0.001 0.000 1.039 113 V CA 1.390 63.652 62.300 -0.064 0.000 1.053 113 V CB 0.046 31.751 31.823 -0.197 0.000 0.695 113 V HN 0.333 nan 8.190 nan 0.000 0.463 114 L N 1.572 122.784 121.223 -0.019 0.000 2.313 114 L HA 0.461 4.800 4.340 -0.002 0.000 0.283 114 L C -0.345 176.575 176.870 0.084 0.000 1.013 114 L CA -0.228 54.647 54.840 0.058 0.000 0.816 114 L CB 1.400 43.454 42.059 -0.008 0.000 1.236 114 L HN 0.166 nan 8.230 nan 0.000 0.419 115 N N 1.696 120.498 118.700 0.170 0.000 2.609 115 N HA 0.054 4.792 4.740 -0.002 0.000 0.234 115 N C 1.086 176.726 175.510 0.216 0.000 1.001 115 N CA -0.142 52.983 53.050 0.125 0.000 0.926 115 N CB 1.428 39.957 38.487 0.070 0.000 1.130 115 N HN 0.709 nan 8.380 nan 0.000 0.510 116 T N -0.194 114.455 114.554 0.160 0.000 2.869 116 T HA -0.122 4.226 4.350 -0.002 0.000 0.270 116 T C 1.730 176.550 174.700 0.199 0.000 1.082 116 T CA 1.314 63.528 62.100 0.190 0.000 1.123 116 T CB -0.313 68.602 68.868 0.078 0.000 0.856 116 T HN 0.401 nan 8.240 nan 0.000 0.499 117 G N 0.921 109.787 108.800 0.109 0.000 2.679 117 G HA2 0.170 4.129 3.960 -0.002 0.000 0.212 117 G HA3 0.170 4.129 3.960 -0.002 0.000 0.212 117 G C 1.270 176.175 174.900 0.009 0.000 1.137 117 G CA 0.093 45.227 45.100 0.057 0.000 0.787 117 G HN 0.581 nan 8.290 nan 0.000 0.534 118 L N -0.653 120.535 121.223 -0.058 0.000 2.592 118 L HA 0.331 4.670 4.340 -0.002 0.000 0.227 118 L C -0.108 176.458 176.870 -0.506 0.000 1.127 118 L CA -0.202 54.449 54.840 -0.315 0.000 0.884 118 L CB -0.178 41.596 42.059 -0.475 0.000 1.065 118 L HN 0.119 nan 8.230 nan 0.000 0.457 119 Y N -0.843 119.477 120.300 0.034 0.000 2.605 119 Y HA 0.664 5.212 4.550 -0.003 0.000 0.343 119 Y C 0.433 176.361 175.900 0.047 0.000 1.036 119 Y CA -1.507 56.621 58.100 0.047 0.000 1.065 119 Y CB 0.947 39.434 38.460 0.045 0.000 1.288 119 Y HN -0.183 nan 8.280 nan 0.000 0.481 120 A N 2.518 125.479 122.820 0.234 0.000 2.445 120 A HA 0.276 4.595 4.320 -0.002 0.000 0.242 120 A C -1.550 176.110 177.584 0.125 0.000 1.075 120 A CA -1.115 51.013 52.037 0.151 0.000 0.777 120 A CB -0.223 18.868 19.000 0.153 0.000 1.013 120 A HN 0.631 nan 8.150 nan 0.000 0.493 121 P HA -0.201 nan 4.420 nan 0.000 0.216 121 P C 0.866 178.183 177.300 0.028 0.000 1.153 121 P CA 1.740 64.869 63.100 0.049 0.000 0.858 121 P CB -0.128 31.591 31.700 0.030 0.000 0.789 122 N N -0.967 117.751 118.700 0.031 0.000 2.289 122 N HA -0.081 4.657 4.740 -0.002 0.000 0.184 122 N C 1.623 177.120 175.510 -0.022 0.000 1.016 122 N CA 1.202 54.257 53.050 0.009 0.000 0.872 122 N CB -0.281 38.221 38.487 0.026 0.000 0.973 122 N HN 0.173 nan 8.380 nan 0.000 0.433 123 T N 1.442 116.005 114.554 0.014 0.000 2.777 123 T HA -0.041 4.307 4.350 -0.002 0.000 0.266 123 T C 1.866 176.499 174.700 -0.111 0.000 1.040 123 T CA 0.616 62.701 62.100 -0.026 0.000 1.141 123 T CB 0.036 68.949 68.868 0.075 0.000 0.868 123 T HN 0.153 nan 8.240 nan 0.000 0.444 124 I N 1.924 122.446 120.570 -0.080 0.000 2.252 124 I HA -0.090 4.079 4.170 -0.002 0.000 0.245 124 I C 2.071 178.136 176.117 -0.088 0.000 1.102 124 I CA 1.210 62.444 61.300 -0.110 0.000 1.385 124 I CB -1.118 36.852 38.000 -0.051 0.000 1.064 124 I HN 0.196 nan 8.210 nan 0.000 0.414 125 D N 1.257 121.619 120.400 -0.063 0.000 2.178 125 D HA -0.118 4.521 4.640 -0.002 0.000 0.201 125 D C 2.214 178.467 176.300 -0.078 0.000 0.980 125 D CA 1.375 55.343 54.000 -0.053 0.000 0.842 125 D CB 0.036 40.816 40.800 -0.034 0.000 0.948 125 D HN 0.299 nan 8.370 nan 0.000 0.472 126 A N 0.923 123.651 122.820 -0.153 0.000 2.015 126 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 126 A C 2.045 179.541 177.584 -0.147 0.000 1.163 126 A CA 1.023 52.888 52.037 -0.286 0.000 0.646 126 A CB -0.484 18.110 19.000 -0.676 0.000 0.806 126 A HN 0.361 nan 8.150 nan 0.000 0.448 127 I N -3.546 116.962 120.570 -0.103 0.000 3.883 127 I HA 0.260 4.428 4.170 -0.002 0.000 0.326 127 I C 0.176 176.303 176.117 0.016 0.000 1.283 127 I CA -0.255 61.027 61.300 -0.030 0.000 1.161 127 I CB 0.026 37.994 38.000 -0.052 0.000 1.012 127 I HN -0.116 nan 8.210 nan 0.000 0.421 128 K N 1.395 121.795 120.400 -0.000 0.000 2.172 128 K HA 0.658 4.976 4.320 -0.002 0.000 0.276 128 K C -0.985 175.655 176.600 0.066 0.000 1.013 128 K CA -0.656 55.647 56.287 0.026 0.000 0.913 128 K CB 2.488 34.982 32.500 -0.010 0.000 1.055 128 K HN -0.012 nan 8.250 nan 0.000 0.461 129 V N 3.905 123.911 119.914 0.153 0.000 2.483 129 V HA 0.135 4.254 4.120 -0.002 0.000 0.297 129 V C 0.031 176.208 176.094 0.138 0.000 1.027 129 V CA -0.986 61.389 62.300 0.125 0.000 0.855 129 V CB 1.263 33.144 31.823 0.097 0.000 0.995 129 V HN 0.885 nan 8.190 nan 0.000 0.424 130 N N 3.878 122.610 118.700 0.053 0.000 2.708 130 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 130 N C 1.206 176.737 175.510 0.035 0.000 1.097 130 N CA 1.553 54.626 53.050 0.038 0.000 0.710 130 N CB -0.886 37.631 38.487 0.051 0.000 1.032 130 N HN 1.569 nan 8.380 nan 0.000 0.551 131 G N -2.485 106.327 108.800 0.020 0.000 2.176 131 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.253 131 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.253 131 G C 0.151 175.030 174.900 -0.035 0.000 0.979 131 G CA 0.757 45.853 45.100 -0.008 0.000 0.641 131 G HN 0.498 nan 8.290 nan 0.000 0.530 132 T N 1.845 116.379 114.554 -0.034 0.000 2.797 132 T HA 0.642 4.991 4.350 -0.002 0.000 0.279 132 T C 0.518 175.080 174.700 -0.230 0.000 0.991 132 T CA -0.418 61.569 62.100 -0.189 0.000 0.979 132 T CB 1.340 69.998 68.868 -0.350 0.000 0.943 132 T HN 0.254 nan 8.240 nan 0.000 0.444 133 M N 3.474 122.922 119.600 -0.253 0.000 2.194 133 M HA 0.239 4.717 4.480 -0.002 0.000 0.347 133 M C -0.223 175.927 176.300 -0.250 0.000 1.439 133 M CA 0.114 55.313 55.300 -0.170 0.000 1.131 133 M CB 0.407 32.922 32.600 -0.141 0.000 1.733 133 M HN 0.776 nan 8.290 nan 0.000 0.467 134 Y N 0.344 120.644 120.300 -0.000 0.000 2.445 134 Y HA 0.161 4.710 4.550 -0.002 0.000 0.247 134 Y C 0.935 176.910 175.900 0.125 0.000 1.129 134 Y CA -0.308 57.818 58.100 0.043 0.000 1.251 134 Y CB 0.852 39.298 38.460 -0.023 0.000 1.176 134 Y HN 0.717 nan 8.280 nan 0.000 0.522 135 S N -1.356 114.487 115.700 0.238 0.000 2.625 135 S HA 0.675 5.144 4.470 -0.002 0.000 0.271 135 S C -1.362 173.349 174.600 0.185 0.000 1.161 135 S CA -0.895 57.479 58.200 0.290 0.000 0.820 135 S CB 1.736 65.085 63.200 0.249 0.000 1.137 135 S HN -0.231 nan 8.310 nan 0.000 0.470 136 V N 3.001 123.050 119.914 0.225 0.000 2.398 136 V HA 0.563 4.682 4.120 -0.002 0.000 0.286 136 V C -2.242 173.894 176.094 0.070 0.000 1.026 136 V CA -1.933 60.446 62.300 0.131 0.000 0.868 136 V CB 1.408 33.374 31.823 0.238 0.000 0.982 136 V HN 0.828 nan 8.190 nan 0.000 0.443 137 P HA 0.238 nan 4.420 nan 0.000 0.275 137 P C 0.121 177.492 177.300 0.119 0.000 1.227 137 P CA 0.072 63.161 63.100 -0.019 0.000 0.781 137 P CB 2.059 33.657 31.700 -0.171 0.000 0.906 138 V N 1.000 120.987 119.914 0.121 0.000 3.090 138 V HA 0.103 4.222 4.120 -0.002 0.000 0.237 138 V C 1.054 177.277 176.094 0.216 0.000 1.209 138 V CA 1.094 63.513 62.300 0.198 0.000 1.209 138 V CB 0.174 32.067 31.823 0.117 0.000 0.971 138 V HN 0.795 nan 8.190 nan 0.000 0.477 139 S N 0.140 115.931 115.700 0.152 0.000 2.596 139 S HA 0.769 5.237 4.470 -0.002 0.000 0.270 139 S C -1.103 173.588 174.600 0.150 0.000 1.155 139 S CA -0.329 57.970 58.200 0.165 0.000 0.827 139 S CB 2.196 65.504 63.200 0.179 0.000 1.130 139 S HN 0.726 nan 8.310 nan 0.000 0.467 140 V N -0.908 119.091 119.914 0.141 0.000 2.680 140 V HA 0.791 4.909 4.120 -0.002 0.000 0.309 140 V C -1.067 175.155 176.094 0.212 0.000 1.052 140 V CA -0.666 61.747 62.300 0.188 0.000 0.908 140 V CB 1.141 33.100 31.823 0.226 0.000 1.001 140 V HN 1.009 nan 8.190 nan 0.000 0.431 141 Q N 2.389 122.397 119.800 0.347 0.000 2.347 141 Q HA 0.841 5.179 4.340 -0.002 0.000 0.271 141 Q C -1.642 174.671 176.000 0.521 0.000 1.064 141 Q CA -0.868 55.195 55.803 0.433 0.000 0.800 141 Q CB 3.173 32.221 28.738 0.516 0.000 1.304 141 Q HN 0.718 nan 8.270 nan 0.000 0.438 142 V N 1.289 121.523 119.914 0.533 0.000 2.567 142 V HA 0.491 4.609 4.120 -0.002 0.000 0.298 142 V C -0.404 175.956 176.094 0.444 0.000 1.047 142 V CA -0.858 61.728 62.300 0.477 0.000 0.880 142 V CB 1.617 33.697 31.823 0.430 0.000 1.009 142 V HN 0.936 nan 8.190 nan 0.000 0.429 143 A N 3.790 126.897 122.820 0.477 0.000 2.520 143 A HA 0.800 5.119 4.320 -0.002 0.000 0.235 143 A C 0.488 178.313 177.584 0.403 0.000 1.065 143 A CA 0.868 53.210 52.037 0.509 0.000 0.764 143 A CB 0.465 19.889 19.000 0.707 0.000 1.002 143 A HN 1.780 nan 8.150 nan 0.000 0.502 144 A N 1.053 124.041 122.820 0.280 0.000 2.567 144 A HA 0.715 5.034 4.320 -0.002 0.000 0.289 144 A C -0.734 176.824 177.584 -0.043 0.000 1.177 144 A CA -0.632 51.456 52.037 0.086 0.000 0.694 144 A CB 0.611 19.640 19.000 0.049 0.000 1.292 144 A HN 0.755 nan 8.150 nan 0.000 0.425 145 I N 1.189 121.658 120.570 -0.169 0.000 2.315 145 I HA 0.296 4.465 4.170 -0.002 0.000 0.291 145 I C -1.294 174.839 176.117 0.027 0.000 1.006 145 I CA -0.204 61.026 61.300 -0.116 0.000 1.265 145 I CB 0.701 38.580 38.000 -0.201 0.000 1.387 145 I HN 0.507 nan 8.210 nan 0.000 0.475 146 Y N 6.836 127.081 120.300 -0.093 0.000 2.326 146 Y HA 0.375 4.924 4.550 -0.003 0.000 0.337 146 Y C -0.116 175.872 175.900 0.147 0.000 1.023 146 Y CA -0.680 57.406 58.100 -0.023 0.000 1.143 146 Y CB 0.782 39.061 38.460 -0.302 0.000 1.183 146 Y HN 0.382 nan 8.280 nan 0.000 0.485 147 Y N -0.165 120.327 120.300 0.321 0.000 2.536 147 Y HA 0.499 5.048 4.550 -0.002 0.000 0.347 147 Y C -0.832 175.350 175.900 0.469 0.000 1.000 147 Y CA -2.105 56.234 58.100 0.399 0.000 1.051 147 Y CB 1.163 39.729 38.460 0.177 0.000 1.259 147 Y HN 0.611 nan 8.280 nan 0.000 0.468 148 N N 2.541 121.500 118.700 0.431 0.000 2.420 148 N HA 0.157 4.896 4.740 -0.002 0.000 0.249 148 N C 0.214 175.792 175.510 0.113 0.000 1.033 148 N CA -0.505 52.614 53.050 0.113 0.000 0.944 148 N CB 0.715 39.134 38.487 -0.114 0.000 1.113 148 N HN 0.782 nan 8.380 nan 0.000 0.502 149 K N 2.044 122.467 120.400 0.039 0.000 2.360 149 K HA -0.192 4.126 4.320 -0.002 0.000 0.201 149 K C 1.554 178.163 176.600 0.016 0.000 1.046 149 K CA 0.898 57.232 56.287 0.078 0.000 0.945 149 K CB 0.117 32.619 32.500 0.003 0.000 0.750 149 K HN 0.435 nan 8.250 nan 0.000 0.464 150 K N 1.374 121.752 120.400 -0.036 0.000 2.103 150 K HA -0.063 4.256 4.320 -0.002 0.000 0.204 150 K C 1.558 178.076 176.600 -0.135 0.000 1.052 150 K CA 1.158 57.400 56.287 -0.075 0.000 0.945 150 K CB 0.122 32.569 32.500 -0.089 0.000 0.722 150 K HN 0.073 nan 8.250 nan 0.000 0.443 151 L N -0.574 120.537 121.223 -0.186 0.000 2.316 151 L HA 0.211 4.549 4.340 -0.002 0.000 0.207 151 L C -0.016 176.643 176.870 -0.352 0.000 1.070 151 L CA -0.183 54.382 54.840 -0.458 0.000 0.820 151 L CB 0.680 42.445 42.059 -0.490 0.000 0.992 151 L HN -0.189 nan 8.230 nan 0.000 0.466 152 V N 0.888 120.763 119.914 -0.065 0.000 2.276 152 V HA 0.207 4.326 4.120 -0.002 0.000 0.268 152 V C -1.728 174.425 176.094 0.099 0.000 1.032 152 V CA -0.890 61.426 62.300 0.027 0.000 0.810 152 V CB 1.055 32.918 31.823 0.066 0.000 1.060 152 V HN -0.042 nan 8.190 nan 0.000 0.446 153 P HA -0.140 nan 4.420 nan 0.000 0.215 153 P C 0.364 177.701 177.300 0.060 0.000 1.157 153 P CA 1.265 64.401 63.100 0.060 0.000 0.874 153 P CB 0.206 31.917 31.700 0.019 0.000 0.790 154 Q N -0.086 119.699 119.800 -0.026 0.000 2.331 154 Q HA 0.360 4.698 4.340 -0.002 0.000 0.267 154 Q C -2.871 172.986 176.000 -0.238 0.000 1.006 154 Q CA -2.960 52.791 55.803 -0.088 0.000 0.818 154 Q CB 0.792 29.496 28.738 -0.057 0.000 1.276 154 Q HN 0.110 nan 8.270 nan 0.000 0.450 155 P HA 0.228 nan 4.420 nan 0.000 0.271 155 P C -2.407 174.726 177.300 -0.278 0.000 1.216 155 P CA -0.960 61.795 63.100 -0.575 0.000 0.776 155 P CB 0.341 31.607 31.700 -0.724 0.000 0.881 156 P HA 0.211 nan 4.420 nan 0.000 0.278 156 P C -0.023 177.222 177.300 -0.092 0.000 1.238 156 P CA -0.055 62.974 63.100 -0.118 0.000 0.794 156 P CB 1.394 33.050 31.700 -0.073 0.000 0.955 157 Q N -0.313 119.451 119.800 -0.059 0.000 2.288 157 Q HA 0.105 4.444 4.340 -0.002 0.000 0.256 157 Q C 0.571 176.555 176.000 -0.026 0.000 0.835 157 Q CA 0.352 56.131 55.803 -0.041 0.000 0.958 157 Q CB 0.676 29.397 28.738 -0.029 0.000 1.125 157 Q HN 0.624 nan 8.270 nan 0.000 0.513 158 T N -3.618 110.930 114.554 -0.009 0.000 2.940 158 T HA 0.139 4.488 4.350 -0.002 0.000 0.288 158 T C 0.182 174.938 174.700 0.094 0.000 1.033 158 T CA -0.901 61.218 62.100 0.031 0.000 1.033 158 T CB 1.455 70.341 68.868 0.030 0.000 1.079 158 T HN 0.318 nan 8.240 nan 0.000 0.496 159 W N 1.156 122.444 121.300 -0.021 0.000 2.342 159 W HA -0.129 4.530 4.660 -0.002 0.000 0.297 159 W C 2.019 178.608 176.519 0.116 0.000 1.213 159 W CA 1.609 58.985 57.345 0.051 0.000 1.251 159 W CB -0.622 28.865 29.460 0.045 0.000 1.136 159 W HN 0.931 nan 8.180 nan 0.000 0.526 160 A N 0.892 123.787 122.820 0.125 0.000 1.877 160 A HA -0.260 4.059 4.320 -0.002 0.000 0.216 160 A C 1.804 179.352 177.584 -0.060 0.000 1.186 160 A CA 2.015 54.077 52.037 0.042 0.000 0.620 160 A CB -0.984 18.063 19.000 0.079 0.000 0.822 160 A HN 0.475 nan 8.150 nan 0.000 0.443 161 E N -1.521 118.649 120.200 -0.049 0.000 2.106 161 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 161 E C 1.769 178.273 176.600 -0.160 0.000 0.984 161 E CA 1.145 57.495 56.400 -0.084 0.000 0.806 161 E CB -0.275 29.390 29.700 -0.060 0.000 0.750 161 E HN 0.677 nan 8.360 nan 0.000 0.458 162 F N 1.530 121.251 119.950 -0.382 0.000 2.102 162 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 162 F C 2.139 177.531 175.800 -0.680 0.000 1.105 162 F CA 1.086 58.738 58.000 -0.580 0.000 1.239 162 F CB -0.291 38.264 39.000 -0.741 0.000 0.991 162 F HN -0.221 nan 8.300 nan 0.000 0.474 163 V N 1.248 120.779 119.914 -0.638 0.000 2.332 163 V HA -0.325 3.793 4.120 -0.002 0.000 0.248 163 V C 2.629 178.535 176.094 -0.312 0.000 1.055 163 V CA 2.213 64.230 62.300 -0.472 0.000 1.038 163 V CB -0.848 30.837 31.823 -0.229 0.000 0.651 163 V HN 0.317 nan 8.190 nan 0.000 0.450 164 K N 0.238 120.489 120.400 -0.249 0.000 2.002 164 K HA -0.240 4.078 4.320 -0.002 0.000 0.209 164 K C 1.846 178.303 176.600 -0.239 0.000 1.048 164 K CA 2.212 58.397 56.287 -0.171 0.000 0.930 164 K CB -0.525 31.904 32.500 -0.118 0.000 0.714 164 K HN 0.443 nan 8.250 nan 0.000 0.438 165 D N 0.303 120.509 120.400 -0.324 0.000 2.144 165 D HA -0.095 4.543 4.640 -0.002 0.000 0.200 165 D C 1.776 177.814 176.300 -0.436 0.000 0.978 165 D CA 1.204 55.020 54.000 -0.306 0.000 0.833 165 D CB -0.030 40.595 40.800 -0.292 0.000 0.961 165 D HN 0.359 nan 8.370 nan 0.000 0.470 166 A N 1.321 123.665 122.820 -0.793 0.000 1.873 166 A HA -0.163 4.155 4.320 -0.002 0.000 0.215 166 A C 2.002 179.275 177.584 -0.518 0.000 1.186 166 A CA 1.129 52.560 52.037 -1.009 0.000 0.616 166 A CB -0.382 17.311 19.000 -2.178 0.000 0.823 166 A HN 0.097 nan 8.150 nan 0.000 0.442 167 N N 0.460 119.040 118.700 -0.199 0.000 2.223 167 N HA -0.083 4.655 4.740 -0.002 0.000 0.185 167 N C 1.804 177.282 175.510 -0.053 0.000 1.016 167 N CA 1.469 54.575 53.050 0.093 0.000 0.863 167 N CB -0.453 38.128 38.487 0.156 0.000 0.983 167 N HN 0.495 nan 8.380 nan 0.000 0.429 168 A N 0.399 123.099 122.820 -0.201 0.000 1.855 168 A HA -0.055 4.264 4.320 -0.002 0.000 0.213 168 A C 1.367 178.639 177.584 -0.520 0.000 1.195 168 A CA 1.042 52.848 52.037 -0.386 0.000 0.610 168 A CB -0.305 18.389 19.000 -0.512 0.000 0.837 168 A HN 0.321 nan 8.150 nan 0.000 0.444 169 H N -1.251 117.770 119.070 -0.081 0.000 2.893 169 H HA 0.380 4.934 4.556 -0.002 0.000 0.270 169 H C 0.837 176.139 175.328 -0.045 0.000 1.095 169 H CA 0.458 56.475 56.048 -0.052 0.000 1.186 169 H CB 0.178 29.913 29.762 -0.044 0.000 1.562 169 H HN 0.712 nan 8.280 nan 0.000 0.536 170 G N 1.363 110.152 108.800 -0.018 0.000 2.692 170 G HA2 -0.079 3.880 3.960 -0.002 0.000 0.686 170 G HA3 -0.079 3.880 3.960 -0.002 0.000 0.686 170 G C -1.347 173.543 174.900 -0.016 0.000 1.243 170 G CA -0.482 44.613 45.100 -0.008 0.000 0.782 170 G HN 0.254 nan 8.290 nan 0.000 0.625 171 F N 2.256 122.085 119.950 -0.201 0.000 2.622 171 F HA 0.826 5.351 4.527 -0.002 0.000 0.318 171 F C -0.669 175.181 175.800 0.082 0.000 1.135 171 F CA -1.137 56.761 58.000 -0.171 0.000 1.015 171 F CB 1.525 40.184 39.000 -0.568 0.000 1.275 171 F HN 0.746 nan 8.300 nan 0.000 0.457 172 M N 6.620 125.836 119.600 -0.640 0.000 2.578 172 M HA 0.541 5.020 4.480 -0.002 0.000 0.276 172 M C -1.715 174.421 176.300 -0.273 0.000 1.245 172 M CA -0.709 54.350 55.300 -0.402 0.000 0.871 172 M CB 3.281 35.828 32.600 -0.087 0.000 1.722 172 M HN 0.748 nan 8.290 nan 0.000 0.473 173 Y N -2.045 118.063 120.300 -0.319 0.000 2.818 173 Y HA 0.405 4.954 4.550 -0.003 0.000 0.341 173 Y C -1.273 174.584 175.900 -0.071 0.000 1.283 173 Y CA -1.301 56.694 58.100 -0.175 0.000 1.075 173 Y CB 0.716 39.017 38.460 -0.264 0.000 1.370 173 Y HN 0.572 nan 8.280 nan 0.000 0.448 174 D N 2.162 122.376 120.400 -0.311 0.000 2.662 174 D HA 0.007 4.646 4.640 -0.002 0.000 0.228 174 D C 1.236 177.255 176.300 -0.468 0.000 1.093 174 D CA 0.759 54.610 54.000 -0.248 0.000 1.075 174 D CB 0.276 41.067 40.800 -0.016 0.000 1.122 174 D HN 0.682 nan 8.370 nan 0.000 0.475 175 Q N 0.810 120.121 119.800 -0.816 0.000 2.217 175 Q HA -0.223 4.116 4.340 -0.002 0.000 0.209 175 Q C 1.151 177.053 176.000 -0.163 0.000 0.988 175 Q CA 1.665 57.016 55.803 -0.752 0.000 0.878 175 Q CB -0.131 28.391 28.738 -0.361 0.000 0.909 175 Q HN 0.263 nan 8.270 nan 0.000 0.424 176 A N 0.876 123.659 122.820 -0.062 0.000 2.415 176 A HA 0.123 4.441 4.320 -0.002 0.000 0.248 176 A C 0.164 177.810 177.584 0.103 0.000 1.299 176 A CA -0.370 51.680 52.037 0.022 0.000 0.899 176 A CB 0.014 19.007 19.000 -0.011 0.000 0.997 176 A HN 0.308 nan 8.150 nan 0.000 0.506 177 N N 1.030 119.847 118.700 0.196 0.000 2.439 177 N HA 0.179 4.917 4.740 -0.002 0.000 0.249 177 N C 0.752 176.529 175.510 0.445 0.000 1.003 177 N CA -0.383 52.860 53.050 0.321 0.000 0.942 177 N CB 0.773 39.530 38.487 0.449 0.000 1.115 177 N HN 0.286 nan 8.380 nan 0.000 0.505 178 L N 4.001 125.506 121.223 0.470 0.000 2.081 178 L HA -0.226 4.112 4.340 -0.002 0.000 0.212 178 L C 1.482 178.797 176.870 0.741 0.000 1.080 178 L CA 1.513 56.719 54.840 0.610 0.000 0.754 178 L CB -0.338 42.148 42.059 0.712 0.000 0.893 178 L HN 0.667 nan 8.230 nan 0.000 0.433 179 Y N -0.098 120.517 120.300 0.526 0.000 2.193 179 Y HA -0.329 4.220 4.550 -0.003 0.000 0.285 179 Y C 1.919 177.999 175.900 0.300 0.000 1.166 179 Y CA 2.087 60.405 58.100 0.363 0.000 1.181 179 Y CB -0.309 37.981 38.460 -0.283 0.000 0.976 179 Y HN 0.120 nan 8.280 nan 0.000 0.520 180 F N 0.105 120.378 119.950 0.540 0.000 2.317 180 F HA 0.035 4.561 4.527 -0.002 0.000 0.290 180 F C 2.120 178.255 175.800 0.558 0.000 1.075 180 F CA 1.102 59.435 58.000 0.555 0.000 1.380 180 F CB -0.771 38.680 39.000 0.752 0.000 1.093 180 F HN 0.154 nan 8.300 nan 0.000 0.524 181 D N -1.351 119.484 120.400 0.724 0.000 2.363 181 D HA -0.220 4.418 4.640 -0.002 0.000 0.220 181 D C 1.726 178.162 176.300 0.227 0.000 0.994 181 D CA 0.410 54.730 54.000 0.533 0.000 0.890 181 D CB -1.185 39.918 40.800 0.506 0.000 0.906 181 D HN 0.383 nan 8.370 nan 0.000 0.530 182 Y N 1.397 121.741 120.300 0.073 0.000 2.333 182 Y HA -0.045 4.504 4.550 -0.003 0.000 0.290 182 Y C 2.380 178.077 175.900 -0.338 0.000 1.144 182 Y CA 1.083 59.083 58.100 -0.167 0.000 1.228 182 Y CB -0.382 37.780 38.460 -0.498 0.000 0.985 182 Y HN 0.065 nan 8.280 nan 0.000 0.542 183 A N 0.457 123.012 122.820 -0.441 0.000 1.948 183 A HA -0.210 4.109 4.320 -0.002 0.000 0.220 183 A C 2.255 179.385 177.584 -0.755 0.000 1.177 183 A CA 2.220 53.798 52.037 -0.764 0.000 0.636 183 A CB -0.990 17.202 19.000 -1.348 0.000 0.815 183 A HN 0.582 nan 8.150 nan 0.000 0.449 184 I N -0.806 119.425 120.570 -0.565 0.000 2.277 184 I HA -0.148 4.021 4.170 -0.002 0.000 0.243 184 I C 2.259 178.234 176.117 -0.237 0.000 1.094 184 I CA 0.842 61.950 61.300 -0.321 0.000 1.393 184 I CB -0.314 37.612 38.000 -0.122 0.000 1.078 184 I HN 0.270 nan 8.210 nan 0.000 0.417 185 I N 1.105 121.475 120.570 -0.333 0.000 2.127 185 I HA -0.247 3.921 4.170 -0.002 0.000 0.241 185 I C 2.677 178.519 176.117 -0.459 0.000 1.075 185 I CA 1.888 62.968 61.300 -0.368 0.000 1.334 185 I CB -0.983 36.843 38.000 -0.291 0.000 1.040 185 I HN 0.271 nan 8.210 nan 0.000 0.405 186 G N 0.310 108.578 108.800 -0.887 0.000 2.432 186 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.219 186 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.219 186 G C 1.697 176.377 174.900 -0.366 0.000 1.135 186 G CA 0.776 45.445 45.100 -0.719 0.000 0.767 186 G HN 0.524 nan 8.290 nan 0.000 0.550 187 G N -0.395 108.186 108.800 -0.365 0.000 2.448 187 G HA2 -0.152 3.806 3.960 -0.002 0.000 0.219 187 G HA3 -0.152 3.806 3.960 -0.002 0.000 0.219 187 G C 1.264 175.959 174.900 -0.341 0.000 1.127 187 G CA 0.408 45.316 45.100 -0.318 0.000 0.766 187 G HN 0.469 nan 8.290 nan 0.000 0.552 188 Y N 0.181 120.321 120.300 -0.267 0.000 2.470 188 Y HA 0.367 4.915 4.550 -0.003 0.000 0.284 188 Y C 1.943 177.746 175.900 -0.162 0.000 1.188 188 Y CA 0.007 57.979 58.100 -0.214 0.000 1.269 188 Y CB 0.499 38.814 38.460 -0.240 0.000 1.094 188 Y HN 0.273 nan 8.280 nan 0.000 0.518 189 G N -0.608 108.162 108.800 -0.049 0.000 2.175 189 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.244 189 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.244 189 G C 0.702 175.639 174.900 0.063 0.000 0.982 189 G CA -0.161 44.945 45.100 0.009 0.000 0.641 189 G HN 0.707 nan 8.290 nan 0.000 0.527 190 G N -0.341 108.436 108.800 -0.039 0.000 2.572 190 G HA2 0.768 4.726 3.960 -0.002 0.000 0.261 190 G HA3 0.768 4.726 3.960 -0.002 0.000 0.261 190 G C -0.392 174.561 174.900 0.087 0.000 1.197 190 G CA 0.042 45.090 45.100 -0.088 0.000 0.870 190 G HN 1.569 nan 8.290 nan 0.000 0.548 191 Y N -2.112 118.235 120.300 0.077 0.000 2.624 191 Y HA 0.546 5.095 4.550 -0.002 0.000 0.334 191 Y C 0.153 176.092 175.900 0.064 0.000 1.155 191 Y CA -1.302 56.900 58.100 0.171 0.000 1.046 191 Y CB 0.546 39.066 38.460 0.099 0.000 1.316 191 Y HN 0.290 nan 8.280 nan 0.000 0.457 192 V N 0.163 120.149 119.914 0.120 0.000 2.278 192 V HA 0.031 4.150 4.120 -0.002 0.000 0.238 192 V C -0.245 175.633 176.094 -0.360 0.000 1.039 192 V CA 1.068 63.178 62.300 -0.317 0.000 1.017 192 V CB -0.395 31.092 31.823 -0.561 0.000 0.657 192 V HN 0.611 nan 8.190 nan 0.000 0.462 193 F N 0.074 120.125 119.950 0.169 0.000 2.520 193 F HA 0.617 5.143 4.527 -0.002 0.000 0.322 193 F C 0.013 175.914 175.800 0.169 0.000 1.103 193 F CA -1.758 56.328 58.000 0.143 0.000 0.926 193 F CB 1.231 40.240 39.000 0.016 0.000 1.154 193 F HN -0.166 nan 8.300 nan 0.000 0.453 194 K N 1.860 122.452 120.400 0.319 0.000 2.447 194 K HA 0.032 4.351 4.320 -0.002 0.000 0.281 194 K C -0.880 175.712 176.600 -0.013 0.000 1.031 194 K CA 0.258 56.523 56.287 -0.038 0.000 1.019 194 K CB 0.164 32.638 32.500 -0.043 0.000 0.918 194 K HN 0.621 nan 8.250 nan 0.000 0.476 195 D N 3.298 123.651 120.400 -0.080 0.000 2.313 195 D HA 0.165 4.804 4.640 -0.002 0.000 0.239 195 D C -0.912 175.354 176.300 -0.056 0.000 1.142 195 D CA -0.365 53.615 54.000 -0.034 0.000 0.847 195 D CB 0.403 41.191 40.800 -0.020 0.000 1.082 195 D HN 0.412 nan 8.370 nan 0.000 0.480 196 N N 4.449 123.127 118.700 -0.037 0.000 2.898 196 N HA 0.158 4.896 4.740 -0.002 0.000 0.245 196 N C -0.764 174.728 175.510 -0.030 0.000 1.185 196 N CA -0.410 52.617 53.050 -0.038 0.000 0.879 196 N CB 0.668 39.135 38.487 -0.034 0.000 1.157 196 N HN 0.457 nan 8.380 nan 0.000 0.503 197 N N 1.214 119.896 118.700 -0.029 0.000 2.727 197 N HA -0.213 4.525 4.740 -0.002 0.000 0.251 197 N C 1.030 176.529 175.510 -0.019 0.000 1.040 197 N CA 1.216 54.252 53.050 -0.023 0.000 0.712 197 N CB -0.946 37.528 38.487 -0.023 0.000 0.912 197 N HN 0.878 nan 8.380 nan 0.000 0.545 198 G N -1.930 106.861 108.800 -0.015 0.000 2.299 198 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.237 198 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.237 198 G C 0.197 175.090 174.900 -0.013 0.000 1.027 198 G CA 0.631 45.724 45.100 -0.011 0.000 0.619 198 G HN 0.496 nan 8.290 nan 0.000 0.513 199 T N 2.558 117.100 114.554 -0.019 0.000 2.744 199 T HA 0.624 4.972 4.350 -0.002 0.000 0.291 199 T C 0.458 175.143 174.700 -0.025 0.000 0.957 199 T CA -0.323 61.762 62.100 -0.026 0.000 1.002 199 T CB 1.558 70.408 68.868 -0.030 0.000 0.919 199 T HN 0.351 nan 8.240 nan 0.000 0.468 200 L N 3.099 124.302 121.223 -0.033 0.000 2.326 200 L HA 0.372 4.711 4.340 -0.002 0.000 0.278 200 L C 0.409 177.234 176.870 -0.074 0.000 1.092 200 L CA -0.679 54.145 54.840 -0.026 0.000 0.810 200 L CB 0.756 42.800 42.059 -0.025 0.000 1.153 200 L HN 0.561 nan 8.230 nan 0.000 0.439 201 D N 5.065 125.448 120.400 -0.028 0.000 2.473 201 D HA 0.195 4.833 4.640 -0.002 0.000 0.226 201 D C -1.562 174.700 176.300 -0.064 0.000 1.089 201 D CA -2.113 51.861 54.000 -0.043 0.000 0.883 201 D CB 1.329 42.134 40.800 0.009 0.000 1.029 201 D HN 0.204 nan 8.370 nan 0.000 0.517 202 P HA -0.067 nan 4.420 nan 0.000 0.236 202 P C 0.319 177.581 177.300 -0.063 0.000 1.172 202 P CA 0.471 63.286 63.100 -0.475 0.000 0.759 202 P CB 0.494 31.823 31.700 -0.618 0.000 0.843 203 N N -0.588 118.108 118.700 -0.007 0.000 2.299 203 N HA -0.002 4.737 4.740 -0.002 0.000 0.187 203 N C 0.378 175.939 175.510 0.085 0.000 1.099 203 N CA 0.238 53.307 53.050 0.032 0.000 0.867 203 N CB -0.065 38.423 38.487 0.002 0.000 0.974 203 N HN 0.106 nan 8.380 nan 0.000 0.477 204 N N 1.523 120.309 118.700 0.144 0.000 2.816 204 N HA 0.271 5.010 4.740 -0.002 0.000 0.236 204 N C -1.120 174.571 175.510 0.302 0.000 1.076 204 N CA -0.201 52.965 53.050 0.193 0.000 0.902 204 N CB 0.219 38.812 38.487 0.178 0.000 1.149 204 N HN 0.019 nan 8.380 nan 0.000 0.506 205 I N 0.569 121.238 120.570 0.164 0.000 2.353 205 I HA 0.318 4.486 4.170 -0.002 0.000 0.293 205 I C 1.353 177.335 176.117 -0.226 0.000 0.992 205 I CA -0.626 60.680 61.300 0.011 0.000 1.268 205 I CB 1.827 39.785 38.000 -0.069 0.000 1.387 205 I HN 0.443 nan 8.210 nan 0.000 0.478 206 G N 6.262 114.646 108.800 -0.694 0.000 3.936 206 G HA2 0.334 4.292 3.960 -0.002 0.000 0.296 206 G HA3 0.334 4.292 3.960 -0.002 0.000 0.296 206 G C 0.626 175.153 174.900 -0.622 0.000 1.121 206 G CA -0.184 44.210 45.100 -1.176 0.000 0.899 206 G HN 0.566 nan 8.290 nan 0.000 0.542 207 L N 0.502 121.526 121.223 -0.332 0.000 2.611 207 L HA 0.218 4.557 4.340 -0.002 0.000 0.229 207 L C 0.975 177.889 176.870 0.074 0.000 1.137 207 L CA 0.216 55.002 54.840 -0.090 0.000 0.901 207 L CB 0.389 42.383 42.059 -0.108 0.000 1.098 207 L HN 0.298 nan 8.230 nan 0.000 0.456 208 D N -1.736 118.644 120.400 -0.032 0.000 2.620 208 D HA 0.015 4.653 4.640 -0.002 0.000 0.260 208 D C 0.574 176.864 176.300 -0.016 0.000 1.367 208 D CA -0.123 53.906 54.000 0.048 0.000 0.805 208 D CB -0.266 40.560 40.800 0.043 0.000 1.096 208 D HN 0.029 nan 8.370 nan 0.000 0.488 209 T N -2.042 112.462 114.554 -0.083 0.000 2.849 209 T HA 0.292 4.641 4.350 -0.002 0.000 0.284 209 T C -1.164 173.502 174.700 -0.057 0.000 1.004 209 T CA -1.041 61.017 62.100 -0.068 0.000 1.021 209 T CB 1.722 70.536 68.868 -0.090 0.000 1.013 209 T HN -0.258 nan 8.240 nan 0.000 0.527 210 P HA -0.058 nan 4.420 nan 0.000 0.219 210 P C 1.664 178.929 177.300 -0.059 0.000 1.146 210 P CA 1.397 64.477 63.100 -0.034 0.000 0.808 210 P CB -0.539 31.153 31.700 -0.013 0.000 0.779 211 G N 0.561 109.330 108.800 -0.052 0.000 2.402 211 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.216 211 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.216 211 G C 1.845 176.645 174.900 -0.167 0.000 1.162 211 G CA 0.958 46.036 45.100 -0.037 0.000 0.777 211 G HN 0.354 nan 8.290 nan 0.000 0.539 212 A N 0.273 122.944 122.820 -0.250 0.000 1.902 212 A HA 0.054 4.372 4.320 -0.002 0.000 0.217 212 A C 2.588 179.722 177.584 -0.751 0.000 1.181 212 A CA 1.810 53.531 52.037 -0.527 0.000 0.623 212 A CB -0.722 18.021 19.000 -0.428 0.000 0.818 212 A HN 0.254 nan 8.150 nan 0.000 0.443 213 V N 0.207 119.920 119.914 -0.336 0.000 2.392 213 V HA -0.287 3.832 4.120 -0.002 0.000 0.249 213 V C 2.726 178.695 176.094 -0.208 0.000 1.059 213 V CA 2.109 64.334 62.300 -0.125 0.000 1.051 213 V CB -0.732 31.086 31.823 -0.009 0.000 0.658 213 V HN 0.555 nan 8.190 nan 0.000 0.455 214 Q N -0.332 119.290 119.800 -0.298 0.000 2.119 214 Q HA -0.095 4.244 4.340 -0.002 0.000 0.201 214 Q C 2.429 178.012 176.000 -0.694 0.000 0.972 214 Q CA 1.797 57.362 55.803 -0.398 0.000 0.847 214 Q CB -0.645 27.889 28.738 -0.341 0.000 0.903 214 Q HN 0.667 nan 8.270 nan 0.000 0.433 215 A N -0.051 122.266 122.820 -0.837 0.000 1.898 215 A HA -0.159 4.159 4.320 -0.002 0.000 0.216 215 A C 1.925 179.304 177.584 -0.343 0.000 1.181 215 A CA 1.036 52.601 52.037 -0.788 0.000 0.620 215 A CB -0.947 17.681 19.000 -0.620 0.000 0.819 215 A HN 0.431 nan 8.150 nan 0.000 0.442 216 Y N 0.329 120.522 120.300 -0.179 0.000 2.274 216 Y HA -0.183 4.365 4.550 -0.003 0.000 0.290 216 Y C 2.897 178.746 175.900 -0.085 0.000 1.145 216 Y CA 1.064 59.110 58.100 -0.089 0.000 1.203 216 Y CB -0.515 37.907 38.460 -0.062 0.000 0.984 216 Y HN 0.280 nan 8.280 nan 0.000 0.533 217 T N 0.566 115.122 114.554 0.004 0.000 2.777 217 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 217 T C 1.840 176.522 174.700 -0.030 0.000 1.040 217 T CA 1.179 63.262 62.100 -0.028 0.000 1.141 217 T CB -0.487 68.333 68.868 -0.079 0.000 0.868 217 T HN 0.173 nan 8.240 nan 0.000 0.444 218 L N 0.792 121.965 121.223 -0.084 0.000 2.083 218 L HA 0.097 4.435 4.340 -0.002 0.000 0.209 218 L C 2.246 179.206 176.870 0.149 0.000 1.083 218 L CA 1.632 56.475 54.840 0.005 0.000 0.752 218 L CB -0.633 41.363 42.059 -0.105 0.000 0.899 218 L HN 0.243 nan 8.230 nan 0.000 0.433 219 M N -1.129 118.558 119.600 0.145 0.000 2.159 219 M HA -0.195 4.284 4.480 -0.002 0.000 0.263 219 M C 2.344 178.752 176.300 0.181 0.000 1.063 219 M CA 1.645 57.088 55.300 0.238 0.000 1.110 219 M CB -0.324 32.418 32.600 0.235 0.000 1.374 219 M HN 0.212 nan 8.290 nan 0.000 0.411 220 R N 1.093 121.654 120.500 0.101 0.000 2.066 220 R HA -0.136 4.202 4.340 -0.002 0.000 0.232 220 R C 1.338 177.647 176.300 0.014 0.000 1.131 220 R CA 1.976 58.102 56.100 0.043 0.000 0.955 220 R CB -0.894 29.412 30.300 0.010 0.000 0.851 220 R HN 0.242 nan 8.270 nan 0.000 0.432 221 D N 0.123 120.528 120.400 0.008 0.000 2.182 221 D HA -0.160 4.478 4.640 -0.002 0.000 0.201 221 D C 1.741 178.018 176.300 -0.037 0.000 0.986 221 D CA 1.447 55.398 54.000 -0.082 0.000 0.847 221 D CB -0.172 40.562 40.800 -0.110 0.000 0.942 221 D HN 0.348 nan 8.370 nan 0.000 0.467 222 M N -0.188 119.522 119.600 0.183 0.000 2.446 222 M HA -0.110 4.368 4.480 -0.002 0.000 0.263 222 M C 1.591 177.947 176.300 0.092 0.000 1.066 222 M CA 0.660 56.093 55.300 0.223 0.000 1.087 222 M CB 0.289 33.221 32.600 0.553 0.000 1.406 222 M HN -0.051 nan 8.290 nan 0.000 0.459 223 V N -1.463 118.454 119.914 0.005 0.000 2.743 223 V HA -0.071 4.048 4.120 -0.002 0.000 0.237 223 V C 2.233 178.120 176.094 -0.345 0.000 1.113 223 V CA 1.444 63.696 62.300 -0.080 0.000 1.141 223 V CB 0.071 31.885 31.823 -0.016 0.000 0.873 223 V HN 0.470 nan 8.190 nan 0.000 0.486 224 S N 1.827 117.354 115.700 -0.287 0.000 2.406 224 S HA -0.182 4.287 4.470 -0.002 0.000 0.228 224 S C 1.776 176.115 174.600 -0.435 0.000 1.020 224 S CA 1.629 59.618 58.200 -0.350 0.000 0.965 224 S CB -0.188 62.910 63.200 -0.169 0.000 0.798 224 S HN 0.789 nan 8.310 nan 0.000 0.488 225 K N -0.795 119.368 120.400 -0.395 0.000 2.403 225 K HA 0.264 4.583 4.320 -0.002 0.000 0.199 225 K C 1.586 178.034 176.600 -0.252 0.000 1.199 225 K CA -0.069 56.033 56.287 -0.308 0.000 0.924 225 K CB -0.570 31.696 32.500 -0.390 0.000 1.137 225 K HN 0.354 nan 8.250 nan 0.000 0.510 226 Y N 1.021 121.115 120.300 -0.344 0.000 2.420 226 Y HA 0.075 4.624 4.550 -0.002 0.000 0.292 226 Y C 0.132 175.860 175.900 -0.287 0.000 1.119 226 Y CA 0.487 58.253 58.100 -0.557 0.000 1.229 226 Y CB 0.095 37.631 38.460 -1.540 0.000 1.026 226 Y HN 0.177 nan 8.280 nan 0.000 0.554 227 H N -2.530 116.498 119.070 -0.070 0.000 2.820 227 H HA -0.237 4.317 4.556 -0.002 0.000 0.295 227 H C 0.334 175.792 175.328 0.216 0.000 1.187 227 H CA 0.789 56.875 56.048 0.063 0.000 1.144 227 H CB -1.489 28.311 29.762 0.063 0.000 1.354 227 H HN 0.521 nan 8.280 nan 0.000 0.395 228 W N -0.169 121.289 121.300 0.262 0.000 2.436 228 W HA 0.154 4.812 4.660 -0.002 0.000 0.284 228 W C 1.398 178.015 176.519 0.163 0.000 1.225 228 W CA 0.611 58.086 57.345 0.217 0.000 1.271 228 W CB 0.094 29.723 29.460 0.282 0.000 1.114 228 W HN 0.139 nan 8.180 nan 0.000 0.559 229 M N -0.890 118.927 119.600 0.362 0.000 2.667 229 M HA 0.312 4.791 4.480 -0.002 0.000 0.286 229 M C 0.134 176.521 176.300 0.144 0.000 1.270 229 M CA -0.443 54.987 55.300 0.218 0.000 0.826 229 M CB 2.376 35.093 32.600 0.196 0.000 1.743 229 M HN -0.339 nan 8.290 nan 0.000 0.460 230 T N -3.304 111.310 114.554 0.100 0.000 2.950 230 T HA 0.513 4.862 4.350 -0.002 0.000 0.288 230 T C -2.499 172.228 174.700 0.045 0.000 1.035 230 T CA -1.904 60.238 62.100 0.071 0.000 1.028 230 T CB 1.540 70.448 68.868 0.067 0.000 1.109 230 T HN 0.304 nan 8.240 nan 0.000 0.514 231 P HA -0.034 nan 4.420 nan 0.000 0.223 231 P C 1.406 178.713 177.300 0.010 0.000 1.144 231 P CA 0.748 63.856 63.100 0.014 0.000 0.783 231 P CB 0.095 31.799 31.700 0.006 0.000 0.771 232 S N -2.079 113.630 115.700 0.016 0.000 2.501 232 S HA 0.013 4.482 4.470 -0.002 0.000 0.220 232 S C 0.816 175.420 174.600 0.007 0.000 0.997 232 S CA 0.133 58.339 58.200 0.010 0.000 0.919 232 S CB -0.967 62.241 63.200 0.013 0.000 0.778 232 S HN 0.042 nan 8.310 nan 0.000 0.523 233 T N 4.045 118.606 114.554 0.012 0.000 2.902 233 T HA 0.295 4.644 4.350 -0.002 0.000 0.301 233 T C -0.010 174.678 174.700 -0.020 0.000 1.012 233 T CA 0.012 62.114 62.100 0.003 0.000 1.151 233 T CB 0.383 69.262 68.868 0.017 0.000 0.946 233 T HN 0.792 nan 8.240 nan 0.000 0.542 234 N N 1.010 119.697 118.700 -0.021 0.000 3.229 234 N HA 0.534 5.273 4.740 -0.002 0.000 0.315 234 N C 1.430 176.934 175.510 -0.010 0.000 1.520 234 N CA -0.593 52.442 53.050 -0.025 0.000 0.769 234 N CB 0.058 38.543 38.487 -0.005 0.000 1.766 234 N HN 0.360 nan 8.380 nan 0.000 0.618 235 G N -0.395 108.415 108.800 0.016 0.000 2.442 235 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.219 235 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.219 235 G C 0.982 175.923 174.900 0.069 0.000 1.141 235 G CA 1.251 46.392 45.100 0.068 0.000 0.763 235 G HN 0.508 nan 8.290 nan 0.000 0.554 236 S N 0.551 116.272 115.700 0.034 0.000 2.356 236 S HA -0.064 4.405 4.470 -0.002 0.000 0.223 236 S C 2.276 176.863 174.600 -0.022 0.000 1.032 236 S CA 1.083 59.289 58.200 0.011 0.000 1.005 236 S CB -0.229 62.972 63.200 0.003 0.000 0.867 236 S HN 0.401 nan 8.310 nan 0.000 0.449 237 I N 1.691 122.248 120.570 -0.022 0.000 2.202 237 I HA -0.176 3.992 4.170 -0.002 0.000 0.242 237 I C 2.758 178.833 176.117 -0.070 0.000 1.091 237 I CA 1.025 62.304 61.300 -0.035 0.000 1.368 237 I CB -0.593 37.397 38.000 -0.017 0.000 1.058 237 I HN 0.259 nan 8.210 nan 0.000 0.410 238 A N 0.972 123.748 122.820 -0.072 0.000 1.883 238 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 238 A C 2.407 179.718 177.584 -0.455 0.000 1.186 238 A CA 2.178 54.128 52.037 -0.145 0.000 0.624 238 A CB -0.609 18.401 19.000 0.016 0.000 0.822 238 A HN 0.373 nan 8.150 nan 0.000 0.444 239 K N -0.446 119.665 120.400 -0.483 0.000 2.026 239 K HA -0.087 4.232 4.320 -0.002 0.000 0.208 239 K C 2.182 178.614 176.600 -0.279 0.000 1.048 239 K CA 1.274 57.187 56.287 -0.624 0.000 0.929 239 K CB -0.359 32.032 32.500 -0.182 0.000 0.713 239 K HN 0.359 nan 8.250 nan 0.000 0.439 240 A N 1.563 124.292 122.820 -0.152 0.000 1.902 240 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 240 A C 1.939 179.474 177.584 -0.083 0.000 1.181 240 A CA 1.630 53.614 52.037 -0.087 0.000 0.623 240 A CB -0.472 18.494 19.000 -0.058 0.000 0.818 240 A HN 0.374 nan 8.150 nan 0.000 0.443 241 E N -1.011 119.137 120.200 -0.087 0.000 2.077 241 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 241 E C 1.806 178.376 176.600 -0.050 0.000 0.989 241 E CA 1.172 57.538 56.400 -0.056 0.000 0.800 241 E CB -0.491 29.188 29.700 -0.035 0.000 0.746 241 E HN 0.721 nan 8.360 nan 0.000 0.452 242 F N 1.454 121.257 119.950 -0.246 0.000 2.102 242 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 242 F C 2.205 177.918 175.800 -0.146 0.000 1.105 242 F CA 1.099 58.972 58.000 -0.212 0.000 1.239 242 F CB -0.097 38.672 39.000 -0.385 0.000 0.991 242 F HN -0.085 nan 8.300 nan 0.000 0.474 243 L N -0.165 121.018 121.223 -0.067 0.000 2.265 243 L HA -0.143 4.195 4.340 -0.002 0.000 0.215 243 L C 2.358 179.143 176.870 -0.142 0.000 1.117 243 L CA 0.894 55.671 54.840 -0.104 0.000 0.782 243 L CB -0.958 41.078 42.059 -0.038 0.000 0.914 243 L HN 0.255 nan 8.230 nan 0.000 0.441 244 A N -0.473 122.269 122.820 -0.130 0.000 2.275 244 A HA 0.341 4.660 4.320 -0.002 0.000 0.212 244 A C 1.690 179.195 177.584 -0.130 0.000 1.201 244 A CA 0.583 52.557 52.037 -0.105 0.000 0.843 244 A CB -0.260 18.698 19.000 -0.070 0.000 0.873 244 A HN 0.464 nan 8.150 nan 0.000 0.492 245 G N -0.126 108.547 108.800 -0.211 0.000 2.176 245 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.252 245 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.252 245 G C 0.791 175.612 174.900 -0.132 0.000 1.024 245 G CA 0.836 45.803 45.100 -0.220 0.000 0.755 245 G HN 0.535 nan 8.290 nan 0.000 0.507 246 K N -0.653 119.690 120.400 -0.095 0.000 2.323 246 K HA 0.302 4.620 4.320 -0.002 0.000 0.197 246 K C 1.395 178.000 176.600 0.008 0.000 1.043 246 K CA 1.055 57.324 56.287 -0.032 0.000 0.997 246 K CB 0.331 32.820 32.500 -0.018 0.000 0.807 246 K HN 0.778 nan 8.250 nan 0.000 0.497 247 I N -3.804 116.775 120.570 0.016 0.000 2.646 247 I HA 0.429 4.597 4.170 -0.002 0.000 0.299 247 I C 0.738 176.940 176.117 0.142 0.000 1.036 247 I CA -0.885 60.472 61.300 0.096 0.000 1.074 247 I CB 2.040 40.117 38.000 0.129 0.000 1.258 247 I HN -0.138 nan 8.210 nan 0.000 0.430 248 G N 5.002 113.905 108.800 0.173 0.000 2.539 248 G HA2 0.270 4.228 3.960 -0.002 0.000 0.215 248 G HA3 0.270 4.228 3.960 -0.002 0.000 0.215 248 G C 0.446 175.585 174.900 0.397 0.000 1.141 248 G CA 0.093 45.316 45.100 0.205 0.000 0.806 248 G HN 0.544 nan 8.290 nan 0.000 0.533 249 M N -0.907 118.920 119.600 0.378 0.000 2.572 249 M HA 0.562 5.040 4.480 -0.002 0.000 0.299 249 M C -1.668 174.887 176.300 0.426 0.000 1.205 249 M CA -1.002 54.547 55.300 0.416 0.000 0.876 249 M CB 3.121 35.893 32.600 0.286 0.000 1.728 249 M HN 0.042 nan 8.290 nan 0.000 0.458 250 Y N 0.595 120.926 120.300 0.052 0.000 2.521 250 Y HA 0.586 5.135 4.550 -0.002 0.000 0.332 250 Y C -2.119 173.702 175.900 -0.132 0.000 1.121 250 Y CA -1.112 56.890 58.100 -0.163 0.000 1.037 250 Y CB 1.314 39.459 38.460 -0.525 0.000 1.330 250 Y HN 0.410 nan 8.280 nan 0.000 0.452 251 V N 5.568 125.202 119.914 -0.466 0.000 2.383 251 V HA 0.717 4.835 4.120 -0.002 0.000 0.275 251 V C -0.050 175.544 176.094 -0.834 0.000 1.036 251 V CA 0.275 62.280 62.300 -0.491 0.000 0.889 251 V CB 0.574 32.197 31.823 -0.333 0.000 0.985 251 V HN 0.844 nan 8.190 nan 0.000 0.459 252 S N 2.878 118.243 115.700 -0.558 0.000 2.873 252 S HA 0.903 5.372 4.470 -0.002 0.000 0.303 252 S C -0.308 174.009 174.600 -0.472 0.000 1.222 252 S CA 0.141 57.976 58.200 -0.608 0.000 0.923 252 S CB 1.699 64.130 63.200 -1.281 0.000 1.286 252 S HN 1.031 nan 8.310 nan 0.000 0.571 253 G N 0.279 108.253 108.800 -1.378 0.000 2.766 253 G HA2 0.573 4.531 3.960 -0.002 0.000 0.288 253 G HA3 0.573 4.531 3.960 -0.002 0.000 0.288 253 G C -2.729 171.348 174.900 -1.371 0.000 1.408 253 G CA -1.075 43.047 45.100 -1.630 0.000 0.852 253 G HN 0.408 nan 8.290 nan 0.000 0.487 254 P HA -0.090 nan 4.420 nan 0.000 0.222 254 P C 1.221 178.445 177.300 -0.128 0.000 1.142 254 P CA 1.391 64.385 63.100 -0.177 0.000 0.788 254 P CB -0.015 31.725 31.700 0.067 0.000 0.767 255 W N -1.043 120.294 121.300 0.063 0.000 2.468 255 W HA -0.013 4.645 4.660 -0.003 0.000 0.262 255 W C 0.743 177.263 176.519 0.001 0.000 1.241 255 W CA 0.723 58.096 57.345 0.048 0.000 1.232 255 W CB -1.488 28.016 29.460 0.073 0.000 1.124 255 W HN -0.117 nan 8.180 nan 0.000 0.597 256 D N 0.034 120.286 120.400 -0.246 0.000 2.379 256 D HA -0.021 4.618 4.640 -0.002 0.000 0.208 256 D C 1.900 178.068 176.300 -0.220 0.000 1.065 256 D CA 0.982 54.874 54.000 -0.180 0.000 0.848 256 D CB -0.133 40.489 40.800 -0.296 0.000 0.949 256 D HN 0.037 nan 8.370 nan 0.000 0.509 257 T N 0.706 115.128 114.554 -0.220 0.000 2.624 257 T HA -0.246 4.102 4.350 -0.002 0.000 0.268 257 T C 2.031 176.670 174.700 -0.102 0.000 1.041 257 T CA 1.871 63.866 62.100 -0.174 0.000 1.159 257 T CB -0.224 68.627 68.868 -0.029 0.000 0.863 257 T HN 0.221 nan 8.240 nan 0.000 0.434 258 A N 2.003 124.806 122.820 -0.030 0.000 1.883 258 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 258 A C 2.165 179.746 177.584 -0.006 0.000 1.186 258 A CA 1.897 53.936 52.037 0.003 0.000 0.624 258 A CB -0.758 18.258 19.000 0.027 0.000 0.822 258 A HN 0.398 nan 8.150 nan 0.000 0.444 259 D N -0.072 120.321 120.400 -0.012 0.000 2.178 259 D HA -0.111 4.527 4.640 -0.002 0.000 0.201 259 D C 1.875 178.165 176.300 -0.017 0.000 0.980 259 D CA 1.148 55.145 54.000 -0.005 0.000 0.842 259 D CB -0.293 40.512 40.800 0.008 0.000 0.948 259 D HN 0.557 nan 8.370 nan 0.000 0.472 260 I N 1.119 121.651 120.570 -0.063 0.000 2.252 260 I HA -0.198 3.970 4.170 -0.002 0.000 0.245 260 I C 2.222 178.335 176.117 -0.007 0.000 1.102 260 I CA 1.004 62.264 61.300 -0.067 0.000 1.385 260 I CB -0.206 37.620 38.000 -0.289 0.000 1.064 260 I HN -0.048 nan 8.210 nan 0.000 0.414 261 E N 0.843 121.052 120.200 0.015 0.000 2.150 261 E HA -0.243 4.105 4.350 -0.002 0.000 0.193 261 E C 2.068 178.701 176.600 0.055 0.000 0.985 261 E CA 0.809 57.268 56.400 0.099 0.000 0.814 261 E CB -0.072 29.702 29.700 0.122 0.000 0.752 261 E HN 0.389 nan 8.360 nan 0.000 0.466 262 K N 0.922 121.339 120.400 0.028 0.000 2.211 262 K HA -0.032 4.287 4.320 -0.002 0.000 0.203 262 K C 1.728 178.333 176.600 0.009 0.000 1.050 262 K CA 0.913 57.210 56.287 0.017 0.000 0.945 262 K CB 0.062 32.569 32.500 0.010 0.000 0.732 262 K HN 0.025 nan 8.250 nan 0.000 0.451 263 A N 1.867 124.689 122.820 0.004 0.000 2.251 263 A HA -0.005 4.314 4.320 -0.002 0.000 0.209 263 A C 0.124 177.701 177.584 -0.011 0.000 1.187 263 A CA 0.545 52.574 52.037 -0.014 0.000 0.823 263 A CB -0.562 18.421 19.000 -0.030 0.000 0.846 263 A HN 0.503 nan 8.150 nan 0.000 0.486 264 K N -0.461 119.949 120.400 0.017 0.000 3.071 264 K HA -0.177 4.141 4.320 -0.002 0.000 0.262 264 K C -0.515 176.099 176.600 0.024 0.000 0.977 264 K CA 0.856 57.160 56.287 0.028 0.000 0.721 264 K CB -2.276 30.230 32.500 0.009 0.000 1.293 264 K HN 0.284 nan 8.250 nan 0.000 0.475 265 I N 2.095 122.691 120.570 0.042 0.000 2.441 265 I HA 0.053 4.222 4.170 -0.002 0.000 0.287 265 I C 0.528 176.730 176.117 0.141 0.000 1.049 265 I CA -0.299 61.012 61.300 0.019 0.000 1.381 265 I CB 1.008 38.969 38.000 -0.064 0.000 1.409 265 I HN 0.217 nan 8.210 nan 0.000 0.523 266 D N 7.477 127.908 120.400 0.051 0.000 2.470 266 D HA 0.192 4.831 4.640 -0.002 0.000 0.226 266 D C -0.265 176.042 176.300 0.011 0.000 1.196 266 D CA -0.225 53.783 54.000 0.014 0.000 0.979 266 D CB -0.255 40.522 40.800 -0.039 0.000 1.059 266 D HN 0.262 nan 8.370 nan 0.000 0.515 267 F N 1.047 120.956 119.950 -0.067 0.000 2.408 267 F HA 0.872 5.397 4.527 -0.003 0.000 0.325 267 F C 0.439 176.050 175.800 -0.315 0.000 1.082 267 F CA -0.895 57.035 58.000 -0.117 0.000 1.032 267 F CB 1.154 40.227 39.000 0.123 0.000 1.259 267 F HN 0.143 nan 8.300 nan 0.000 0.503 268 G N 0.156 108.573 108.800 -0.639 0.000 2.658 268 G HA2 0.625 4.584 3.960 -0.002 0.000 0.292 268 G HA3 0.625 4.584 3.960 -0.002 0.000 0.292 268 G C -2.204 172.428 174.900 -0.446 0.000 1.320 268 G CA -1.090 43.500 45.100 -0.850 0.000 0.933 268 G HN 0.730 nan 8.290 nan 0.000 0.476 269 V N -0.140 119.688 119.914 -0.144 0.000 2.588 269 V HA 0.799 4.918 4.120 -0.002 0.000 0.304 269 V C -0.112 176.023 176.094 0.069 0.000 1.042 269 V CA -0.581 61.614 62.300 -0.174 0.000 0.877 269 V CB 1.649 33.279 31.823 -0.322 0.000 0.996 269 V HN 0.921 nan 8.190 nan 0.000 0.425 270 T N 5.753 120.341 114.554 0.055 0.000 2.894 270 T HA 0.600 4.949 4.350 -0.002 0.000 0.309 270 T C -2.969 171.713 174.700 -0.030 0.000 1.208 270 T CA -1.548 60.573 62.100 0.035 0.000 1.016 270 T CB 2.551 71.419 68.868 -0.001 0.000 1.192 270 T HN 0.502 nan 8.240 nan 0.000 0.491 271 P HA 0.203 nan 4.420 nan 0.000 0.273 271 P C -0.492 176.811 177.300 0.005 0.000 1.250 271 P CA -0.415 62.702 63.100 0.028 0.000 0.793 271 P CB 0.550 32.276 31.700 0.044 0.000 1.011 272 W N 0.615 121.867 121.300 -0.081 0.000 2.170 272 W HA 0.151 4.810 4.660 -0.002 0.000 0.342 272 W C -1.671 174.744 176.519 -0.174 0.000 1.294 272 W CA -0.562 56.689 57.345 -0.157 0.000 1.246 272 W CB -1.277 28.101 29.460 -0.137 0.000 1.156 272 W HN 0.356 nan 8.180 nan 0.000 0.572 273 P HA 0.173 nan 4.420 nan 0.000 0.276 273 P C -0.272 177.032 177.300 0.005 0.000 1.261 273 P CA -0.482 62.588 63.100 -0.050 0.000 0.800 273 P CB 0.402 31.996 31.700 -0.176 0.000 1.066 274 T N -1.079 113.442 114.554 -0.056 0.000 2.900 274 T HA 0.324 4.672 4.350 -0.002 0.000 0.307 274 T C 0.523 175.206 174.700 -0.029 0.000 1.065 274 T CA -0.531 61.465 62.100 -0.173 0.000 1.105 274 T CB -0.142 68.542 68.868 -0.307 0.000 0.979 274 T HN 0.102 nan 8.240 nan 0.000 0.544 275 L N 2.742 123.864 121.223 -0.168 0.000 2.468 275 L HA 0.305 4.644 4.340 -0.002 0.000 0.254 275 L C -0.800 175.884 176.870 -0.309 0.000 1.171 275 L CA -2.453 52.228 54.840 -0.264 0.000 0.809 275 L CB 0.406 42.222 42.059 -0.405 0.000 1.155 275 L HN 0.492 nan 8.230 nan 0.000 0.473 276 P HA -0.149 nan 4.420 nan 0.000 0.226 276 P C 0.302 177.471 177.300 -0.219 0.000 1.146 276 P CA 1.309 64.182 63.100 -0.379 0.000 0.773 276 P CB -0.290 31.075 31.700 -0.559 0.000 0.772 277 N N -1.501 117.004 118.700 -0.326 0.000 2.322 277 N HA 0.147 4.886 4.740 -0.002 0.000 0.194 277 N C 1.217 176.574 175.510 -0.254 0.000 1.126 277 N CA 0.327 53.198 53.050 -0.300 0.000 0.845 277 N CB -0.367 37.819 38.487 -0.501 0.000 0.976 277 N HN 0.009 nan 8.380 nan 0.000 0.475 278 G N 0.228 108.891 108.800 -0.228 0.000 2.184 278 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.264 278 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.264 278 G C 0.015 174.749 174.900 -0.276 0.000 0.975 278 G CA 0.386 45.365 45.100 -0.202 0.000 0.642 278 G HN 0.353 nan 8.290 nan 0.000 0.536 279 K N 0.542 120.744 120.400 -0.331 0.000 2.087 279 K HA 0.623 4.942 4.320 -0.002 0.000 0.255 279 K C 0.499 176.864 176.600 -0.391 0.000 0.988 279 K CA -0.702 55.386 56.287 -0.332 0.000 0.915 279 K CB 0.402 32.709 32.500 -0.321 0.000 1.043 279 K HN 0.300 nan 8.250 nan 0.000 0.457 280 H N 0.433 119.326 119.070 -0.296 0.000 2.582 280 H HA 0.276 4.831 4.556 -0.002 0.000 0.345 280 H C -0.200 174.912 175.328 -0.360 0.000 1.104 280 H CA -0.255 55.549 56.048 -0.407 0.000 1.390 280 H CB 1.329 30.596 29.762 -0.826 0.000 1.461 280 H HN 0.688 nan 8.280 nan 0.000 0.551 281 A N 2.077 124.769 122.820 -0.214 0.000 2.366 281 A HA 0.254 4.572 4.320 -0.002 0.000 0.249 281 A C 0.472 177.871 177.584 -0.308 0.000 1.084 281 A CA -0.134 51.684 52.037 -0.365 0.000 0.794 281 A CB 0.014 18.673 19.000 -0.568 0.000 1.034 281 A HN 0.775 nan 8.150 nan 0.000 0.491 282 T N 0.564 114.894 114.554 -0.374 0.000 3.331 282 T HA 0.530 4.879 4.350 -0.002 0.000 0.381 282 T C -2.527 172.041 174.700 -0.220 0.000 1.656 282 T CA -1.617 60.355 62.100 -0.214 0.000 1.453 282 T CB 0.512 69.278 68.868 -0.171 0.000 1.066 282 T HN 0.497 nan 8.240 nan 0.000 0.655 283 P HA 0.250 nan 4.420 nan 0.000 0.271 283 P C -0.392 176.939 177.300 0.051 0.000 1.233 283 P CA -0.553 62.514 63.100 -0.056 0.000 0.789 283 P CB 0.650 32.432 31.700 0.137 0.000 0.951 284 F N 0.168 120.157 119.950 0.064 0.000 2.410 284 F HA 0.244 4.770 4.527 -0.003 0.000 0.334 284 F C 0.912 176.789 175.800 0.128 0.000 1.134 284 F CA -0.139 57.894 58.000 0.054 0.000 1.227 284 F CB 0.131 39.092 39.000 -0.065 0.000 1.194 284 F HN 0.088 nan 8.300 nan 0.000 0.571 285 L N 2.112 123.592 121.223 0.429 0.000 2.296 285 L HA 0.769 5.108 4.340 -0.002 0.000 0.286 285 L C -0.284 176.834 176.870 0.414 0.000 1.023 285 L CA -0.151 54.909 54.840 0.366 0.000 0.812 285 L CB 0.969 43.192 42.059 0.273 0.000 1.223 285 L HN 0.541 nan 8.230 nan 0.000 0.421 286 G N 4.392 113.446 108.800 0.425 0.000 2.452 286 G HA2 0.615 4.574 3.960 -0.002 0.000 0.324 286 G HA3 0.615 4.574 3.960 -0.002 0.000 0.324 286 G C -1.586 173.530 174.900 0.359 0.000 1.214 286 G CA -0.529 44.820 45.100 0.415 0.000 0.947 286 G HN 0.517 nan 8.290 nan 0.000 0.478 287 V N 3.762 123.945 119.914 0.449 0.000 2.384 287 V HA 0.319 4.438 4.120 -0.002 0.000 0.287 287 V C -0.267 175.921 176.094 0.156 0.000 1.020 287 V CA -0.922 61.500 62.300 0.203 0.000 0.850 287 V CB 1.442 33.251 31.823 -0.023 0.000 0.987 287 V HN 0.540 nan 8.190 nan 0.000 0.436 288 I N 4.995 125.613 120.570 0.079 0.000 2.371 288 I HA 0.408 4.576 4.170 -0.002 0.000 0.290 288 I C 0.732 176.824 176.117 -0.042 0.000 1.028 288 I CA 0.395 61.684 61.300 -0.018 0.000 1.345 288 I CB 1.375 39.349 38.000 -0.044 0.000 1.407 288 I HN 0.820 nan 8.210 nan 0.000 0.501 289 T N 2.818 117.337 114.554 -0.058 0.000 2.910 289 T HA 0.915 5.263 4.350 -0.002 0.000 0.287 289 T C -0.573 174.099 174.700 -0.047 0.000 1.050 289 T CA -0.828 61.272 62.100 -0.001 0.000 1.011 289 T CB 2.442 71.376 68.868 0.109 0.000 1.195 289 T HN 0.709 nan 8.240 nan 0.000 0.540 290 A N 1.217 124.078 122.820 0.069 0.000 2.449 290 A HA 0.895 5.214 4.320 -0.002 0.000 0.302 290 A C -0.980 176.719 177.584 0.191 0.000 1.048 290 A CA -1.006 51.056 52.037 0.041 0.000 0.708 290 A CB 0.861 19.936 19.000 0.125 0.000 1.274 290 A HN 1.371 nan 8.150 nan 0.000 0.410 291 F N -0.182 119.737 119.950 -0.053 0.000 2.745 291 F HA 0.811 5.337 4.527 -0.002 0.000 0.316 291 F C -1.465 174.135 175.800 -0.335 0.000 1.155 291 F CA -1.293 56.643 58.000 -0.106 0.000 0.937 291 F CB 0.962 39.966 39.000 0.007 0.000 1.361 291 F HN 0.378 nan 8.300 nan 0.000 0.472 292 V N 1.938 121.779 119.914 -0.122 0.000 2.555 292 V HA 0.364 4.483 4.120 -0.002 0.000 0.302 292 V C -0.541 175.585 176.094 0.053 0.000 1.038 292 V CA -0.852 61.252 62.300 -0.328 0.000 0.887 292 V CB 1.504 32.806 31.823 -0.870 0.000 0.991 292 V HN 0.811 nan 8.190 nan 0.000 0.434 293 N N 2.899 121.592 118.700 -0.011 0.000 2.497 293 N HA 0.043 4.781 4.740 -0.002 0.000 0.268 293 N C 0.865 176.421 175.510 0.077 0.000 1.171 293 N CA -0.014 53.108 53.050 0.120 0.000 0.948 293 N CB 1.259 39.771 38.487 0.041 0.000 1.069 293 N HN 0.681 nan 8.380 nan 0.000 0.460 294 K N 2.970 123.442 120.400 0.120 0.000 2.209 294 K HA -0.072 4.247 4.320 -0.002 0.000 0.204 294 K C 1.037 177.668 176.600 0.051 0.000 1.048 294 K CA 1.523 57.870 56.287 0.100 0.000 0.940 294 K CB 0.108 32.669 32.500 0.103 0.000 0.729 294 K HN 0.641 nan 8.250 nan 0.000 0.451 295 E N 0.088 120.299 120.200 0.018 0.000 2.358 295 E HA -0.023 4.326 4.350 -0.002 0.000 0.195 295 E C -0.123 176.465 176.600 -0.020 0.000 1.010 295 E CA -0.046 56.348 56.400 -0.011 0.000 0.856 295 E CB 0.194 29.868 29.700 -0.044 0.000 0.795 295 E HN 0.179 nan 8.360 nan 0.000 0.504 296 S N 0.708 116.390 115.700 -0.029 0.000 2.549 296 S HA -0.016 4.453 4.470 -0.002 0.000 0.286 296 S C 0.910 175.501 174.600 -0.014 0.000 1.314 296 S CA 0.044 58.217 58.200 -0.046 0.000 1.062 296 S CB 0.629 63.779 63.200 -0.085 0.000 0.865 296 S HN 0.087 nan 8.310 nan 0.000 0.498 297 K N 1.810 122.204 120.400 -0.010 0.000 2.365 297 K HA 0.013 4.332 4.320 -0.002 0.000 0.197 297 K C 0.970 177.586 176.600 0.026 0.000 1.042 297 K CA 0.902 57.196 56.287 0.012 0.000 0.987 297 K CB 0.031 32.537 32.500 0.011 0.000 0.779 297 K HN 0.759 nan 8.250 nan 0.000 0.484 298 T N -1.211 113.353 114.554 0.017 0.000 3.213 298 T HA 0.202 4.550 4.350 -0.002 0.000 0.240 298 T C 0.798 175.516 174.700 0.031 0.000 1.033 298 T CA -0.536 61.588 62.100 0.040 0.000 1.087 298 T CB 0.574 69.471 68.868 0.049 0.000 1.119 298 T HN 0.015 nan 8.240 nan 0.000 0.571 299 Q N 0.742 120.571 119.800 0.047 0.000 2.124 299 Q HA -0.051 4.288 4.340 -0.002 0.000 0.202 299 Q C 2.568 178.674 176.000 0.176 0.000 0.977 299 Q CA 1.497 57.336 55.803 0.059 0.000 0.850 299 Q CB -0.297 28.527 28.738 0.144 0.000 0.901 299 Q HN 0.826 nan 8.270 nan 0.000 0.429 300 A N 1.239 124.180 122.820 0.202 0.000 1.877 300 A HA -0.132 4.187 4.320 -0.002 0.000 0.216 300 A C 2.313 180.041 177.584 0.241 0.000 1.186 300 A CA 1.644 53.829 52.037 0.247 0.000 0.620 300 A CB -0.770 18.341 19.000 0.185 0.000 0.822 300 A HN 0.397 nan 8.150 nan 0.000 0.443 301 A N -0.017 122.922 122.820 0.198 0.000 1.898 301 A HA -0.153 4.165 4.320 -0.002 0.000 0.216 301 A C 1.749 179.388 177.584 0.091 0.000 1.181 301 A CA 1.792 53.980 52.037 0.253 0.000 0.620 301 A CB -0.593 18.581 19.000 0.290 0.000 0.819 301 A HN 0.463 nan 8.150 nan 0.000 0.442 302 D N -0.832 119.536 120.400 -0.053 0.000 2.116 302 D HA -0.202 4.436 4.640 -0.002 0.000 0.193 302 D C 1.675 177.799 176.300 -0.294 0.000 0.998 302 D CA 1.261 55.093 54.000 -0.281 0.000 0.836 302 D CB -0.473 40.091 40.800 -0.394 0.000 0.951 302 D HN 0.770 nan 8.370 nan 0.000 0.449 303 W N 0.967 122.257 121.300 -0.017 0.000 2.402 303 W HA -0.095 4.563 4.660 -0.002 0.000 0.286 303 W C 2.859 179.383 176.519 0.008 0.000 1.221 303 W CA 0.840 58.188 57.345 0.006 0.000 1.257 303 W CB -0.308 29.177 29.460 0.042 0.000 1.120 303 W HN -0.101 nan 8.180 nan 0.000 0.551 304 S N 0.508 116.359 115.700 0.252 0.000 2.368 304 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 304 S C 1.877 176.507 174.600 0.049 0.000 1.030 304 S CA 1.488 59.846 58.200 0.262 0.000 0.999 304 S CB -0.466 62.985 63.200 0.419 0.000 0.844 304 S HN 0.178 nan 8.310 nan 0.000 0.459 305 L N 1.715 122.700 121.223 -0.396 0.000 2.027 305 L HA 0.065 4.404 4.340 -0.002 0.000 0.206 305 L C 2.330 178.974 176.870 -0.377 0.000 1.074 305 L CA 1.645 55.919 54.840 -0.945 0.000 0.745 305 L CB -0.957 40.334 42.059 -1.278 0.000 0.898 305 L HN 0.214 nan 8.230 nan 0.000 0.433 306 V N -0.080 119.724 119.914 -0.184 0.000 2.332 306 V HA -0.359 3.760 4.120 -0.002 0.000 0.248 306 V C 2.619 178.788 176.094 0.125 0.000 1.055 306 V CA 2.165 64.469 62.300 0.007 0.000 1.038 306 V CB -0.731 31.151 31.823 0.097 0.000 0.651 306 V HN 0.589 nan 8.190 nan 0.000 0.450 307 Q N -0.403 119.491 119.800 0.156 0.000 2.124 307 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 307 Q C 2.401 178.484 176.000 0.139 0.000 0.977 307 Q CA 1.714 57.623 55.803 0.175 0.000 0.850 307 Q CB -0.379 28.471 28.738 0.186 0.000 0.901 307 Q HN 0.698 nan 8.270 nan 0.000 0.429 308 A N 0.850 123.727 122.820 0.094 0.000 1.898 308 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 308 A C 1.976 179.604 177.584 0.073 0.000 1.181 308 A CA 0.901 52.995 52.037 0.094 0.000 0.620 308 A CB -0.465 18.598 19.000 0.105 0.000 0.819 308 A HN 0.278 nan 8.150 nan 0.000 0.442 309 L N -0.060 121.197 121.223 0.057 0.000 2.478 309 L HA -0.034 4.304 4.340 -0.002 0.000 0.223 309 L C 1.849 178.918 176.870 0.333 0.000 1.140 309 L CA 1.423 56.336 54.840 0.121 0.000 0.842 309 L CB -0.205 41.867 42.059 0.022 0.000 0.953 309 L HN 0.625 nan 8.230 nan 0.000 0.452 310 T N -4.921 109.802 114.554 0.281 0.000 3.200 310 T HA 0.159 4.507 4.350 -0.002 0.000 0.284 310 T C 0.678 175.515 174.700 0.229 0.000 1.009 310 T CA -0.097 62.202 62.100 0.333 0.000 0.907 310 T CB 0.034 69.095 68.868 0.322 0.000 1.120 310 T HN 0.173 nan 8.240 nan 0.000 0.534 311 S N 0.695 116.485 115.700 0.149 0.000 2.617 311 S HA 0.677 5.145 4.470 -0.002 0.000 0.259 311 S C 1.910 176.543 174.600 0.056 0.000 1.301 311 S CA -0.221 58.037 58.200 0.098 0.000 0.984 311 S CB 0.749 63.992 63.200 0.072 0.000 0.954 311 S HN 0.443 nan 8.310 nan 0.000 0.572 312 A N 0.467 123.305 122.820 0.029 0.000 1.908 312 A HA -0.107 4.211 4.320 -0.002 0.000 0.218 312 A C 2.365 179.934 177.584 -0.026 0.000 1.181 312 A CA 1.389 53.425 52.037 -0.002 0.000 0.627 312 A CB -1.034 17.955 19.000 -0.018 0.000 0.818 312 A HN 0.804 nan 8.150 nan 0.000 0.445 313 Q N -0.595 119.190 119.800 -0.026 0.000 2.084 313 Q HA -0.154 4.185 4.340 -0.002 0.000 0.202 313 Q C 2.485 178.416 176.000 -0.116 0.000 0.978 313 Q CA 1.679 57.454 55.803 -0.046 0.000 0.844 313 Q CB -0.632 28.093 28.738 -0.023 0.000 0.898 313 Q HN 0.656 nan 8.270 nan 0.000 0.426 314 A N 0.898 123.625 122.820 -0.156 0.000 1.877 314 A HA -0.228 4.090 4.320 -0.002 0.000 0.216 314 A C 2.042 179.228 177.584 -0.664 0.000 1.186 314 A CA 1.583 53.371 52.037 -0.415 0.000 0.620 314 A CB -0.592 18.254 19.000 -0.257 0.000 0.822 314 A HN 0.415 nan 8.150 nan 0.000 0.443 315 Q N -0.731 118.926 119.800 -0.239 0.000 2.170 315 Q HA -0.235 4.103 4.340 -0.002 0.000 0.203 315 Q C 2.255 178.264 176.000 0.015 0.000 0.976 315 Q CA 1.607 57.400 55.803 -0.017 0.000 0.858 315 Q CB -0.190 28.616 28.738 0.113 0.000 0.907 315 Q HN 0.780 nan 8.270 nan 0.000 0.433 316 Q N -0.055 119.722 119.800 -0.039 0.000 2.079 316 Q HA -0.115 4.223 4.340 -0.002 0.000 0.200 316 Q C 2.024 178.073 176.000 0.081 0.000 0.974 316 Q CA 1.204 57.027 55.803 0.035 0.000 0.840 316 Q CB -0.025 28.711 28.738 -0.003 0.000 0.898 316 Q HN 0.423 nan 8.270 nan 0.000 0.430 317 M N -0.759 118.804 119.600 -0.061 0.000 2.117 317 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 317 M C 1.651 178.019 176.300 0.113 0.000 1.065 317 M CA 1.629 56.910 55.300 -0.031 0.000 1.114 317 M CB -0.267 32.245 32.600 -0.146 0.000 1.361 317 M HN 0.268 nan 8.290 nan 0.000 0.408 318 Y N -1.449 118.950 120.300 0.166 0.000 2.274 318 Y HA -0.260 4.288 4.550 -0.003 0.000 0.290 318 Y C 2.314 178.331 175.900 0.195 0.000 1.145 318 Y CA 0.498 58.708 58.100 0.183 0.000 1.203 318 Y CB -0.322 38.276 38.460 0.230 0.000 0.984 318 Y HN 0.176 nan 8.280 nan 0.000 0.533 319 F N 1.094 121.171 119.950 0.211 0.000 2.206 319 F HA -0.102 4.424 4.527 -0.002 0.000 0.298 319 F C 2.547 178.419 175.800 0.120 0.000 1.090 319 F CA 0.980 59.066 58.000 0.145 0.000 1.323 319 F CB -0.431 38.619 39.000 0.083 0.000 1.028 319 F HN -0.196 nan 8.300 nan 0.000 0.492 320 R N 0.489 121.021 120.500 0.052 0.000 2.191 320 R HA -0.257 4.082 4.340 -0.002 0.000 0.248 320 R C 1.589 177.806 176.300 -0.138 0.000 1.127 320 R CA 2.702 58.778 56.100 -0.039 0.000 0.943 320 R CB -0.774 29.561 30.300 0.057 0.000 0.891 320 R HN 0.360 nan 8.270 nan 0.000 0.439 321 D N -1.404 118.961 120.400 -0.059 0.000 2.414 321 D HA -0.029 4.610 4.640 -0.002 0.000 0.237 321 D C 1.874 178.146 176.300 -0.047 0.000 0.975 321 D CA 1.423 55.401 54.000 -0.038 0.000 0.917 321 D CB -0.256 40.557 40.800 0.022 0.000 1.061 321 D HN 0.342 nan 8.370 nan 0.000 0.480 322 S N 0.074 115.768 115.700 -0.010 0.000 2.489 322 S HA -0.086 4.383 4.470 -0.002 0.000 0.228 322 S C 0.918 175.508 174.600 -0.018 0.000 0.995 322 S CA 0.334 58.544 58.200 0.016 0.000 0.934 322 S CB -0.016 63.234 63.200 0.084 0.000 0.771 322 S HN 0.185 nan 8.310 nan 0.000 0.522 323 Q N -0.518 119.173 119.800 -0.182 0.000 2.506 323 Q HA -0.189 4.149 4.340 -0.002 0.000 0.268 323 Q C -0.339 175.747 176.000 0.143 0.000 1.002 323 Q CA 0.714 56.338 55.803 -0.298 0.000 1.052 323 Q CB -1.782 26.899 28.738 -0.094 0.000 1.383 323 Q HN 0.795 nan 8.270 nan 0.000 0.537 324 Q N 1.083 121.012 119.800 0.215 0.000 2.255 324 Q HA 0.143 4.482 4.340 -0.002 0.000 0.280 324 Q C -0.031 176.205 176.000 0.393 0.000 1.068 324 Q CA 0.203 56.180 55.803 0.291 0.000 0.911 324 Q CB 0.466 29.375 28.738 0.285 0.000 1.157 324 Q HN 0.162 nan 8.270 nan 0.000 0.380 325 I N 8.253 128.972 120.570 0.248 0.000 2.517 325 I HA 0.127 4.295 4.170 -0.002 0.000 0.285 325 I C -1.942 174.226 176.117 0.085 0.000 1.106 325 I CA -2.234 59.133 61.300 0.111 0.000 1.402 325 I CB 0.065 37.938 38.000 -0.212 0.000 1.399 325 I HN 0.623 nan 8.210 nan 0.000 0.535 326 P HA 0.091 nan 4.420 nan 0.000 0.271 326 P C 0.240 177.598 177.300 0.098 0.000 1.218 326 P CA -0.230 62.926 63.100 0.093 0.000 0.780 326 P CB 1.130 32.842 31.700 0.020 0.000 0.901 327 A N 3.753 126.678 122.820 0.176 0.000 1.970 327 A HA 0.024 4.342 4.320 -0.002 0.000 0.216 327 A C 1.368 179.107 177.584 0.258 0.000 1.170 327 A CA 0.584 52.773 52.037 0.253 0.000 0.645 327 A CB -0.785 18.406 19.000 0.319 0.000 0.816 327 A HN 0.525 nan 8.150 nan 0.000 0.447 328 L N 1.009 122.306 121.223 0.124 0.000 2.462 328 L HA 0.064 4.402 4.340 -0.002 0.000 0.272 328 L C 1.162 177.986 176.870 -0.076 0.000 1.166 328 L CA -0.394 54.382 54.840 -0.107 0.000 0.880 328 L CB 0.825 42.812 42.059 -0.120 0.000 1.142 328 L HN 0.374 nan 8.230 nan 0.000 0.473 329 L N 2.160 123.321 121.223 -0.103 0.000 2.083 329 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 329 L C 2.613 179.441 176.870 -0.070 0.000 1.083 329 L CA 1.482 56.298 54.840 -0.039 0.000 0.752 329 L CB -0.418 41.627 42.059 -0.023 0.000 0.899 329 L HN 0.916 nan 8.230 nan 0.000 0.433 330 S N -0.796 114.844 115.700 -0.100 0.000 2.402 330 S HA -0.111 4.357 4.470 -0.002 0.000 0.229 330 S C 1.813 176.348 174.600 -0.109 0.000 1.021 330 S CA 1.127 59.272 58.200 -0.093 0.000 0.974 330 S CB -0.602 62.545 63.200 -0.090 0.000 0.800 330 S HN 0.198 nan 8.310 nan 0.000 0.484 331 V N 1.690 121.533 119.914 -0.119 0.000 2.788 331 V HA -0.042 4.076 4.120 -0.002 0.000 0.251 331 V C 2.744 178.691 176.094 -0.246 0.000 1.068 331 V CA 1.410 63.619 62.300 -0.153 0.000 1.090 331 V CB -0.914 30.838 31.823 -0.117 0.000 0.710 331 V HN 0.497 nan 8.190 nan 0.000 0.467 332 Q N -0.017 119.648 119.800 -0.226 0.000 2.226 332 Q HA -0.138 4.201 4.340 -0.002 0.000 0.204 332 Q C 2.287 178.033 176.000 -0.425 0.000 0.975 332 Q CA 1.163 56.748 55.803 -0.364 0.000 0.866 332 Q CB -0.114 28.540 28.738 -0.140 0.000 0.915 332 Q HN 0.580 nan 8.270 nan 0.000 0.440 333 R N 0.760 121.118 120.500 -0.236 0.000 2.307 333 R HA 0.021 4.360 4.340 -0.002 0.000 0.199 333 R C 0.848 177.038 176.300 -0.184 0.000 1.000 333 R CA 0.201 56.195 56.100 -0.176 0.000 1.023 333 R CB 0.096 30.341 30.300 -0.091 0.000 0.908 333 R HN 0.126 nan 8.270 nan 0.000 0.473 334 S N 0.367 115.932 115.700 -0.225 0.000 2.568 334 S HA -0.031 4.437 4.470 -0.002 0.000 0.282 334 S C 1.435 175.923 174.600 -0.187 0.000 1.338 334 S CA -0.127 57.963 58.200 -0.183 0.000 1.045 334 S CB 1.614 64.697 63.200 -0.195 0.000 0.873 334 S HN 0.261 nan 8.310 nan 0.000 0.516 335 S N 2.856 118.491 115.700 -0.107 0.000 2.383 335 S HA -0.145 4.324 4.470 -0.002 0.000 0.229 335 S C 2.036 176.600 174.600 -0.060 0.000 1.030 335 S CA 0.789 58.947 58.200 -0.070 0.000 1.002 335 S CB -1.275 61.907 63.200 -0.029 0.000 0.829 335 S HN 1.174 nan 8.310 nan 0.000 0.467 336 A N 1.436 124.225 122.820 -0.052 0.000 1.908 336 A HA 0.035 4.353 4.320 -0.002 0.000 0.218 336 A C 2.421 180.003 177.584 -0.003 0.000 1.181 336 A CA 1.792 53.851 52.037 0.036 0.000 0.627 336 A CB -1.052 18.014 19.000 0.109 0.000 0.818 336 A HN 0.476 nan 8.150 nan 0.000 0.445 337 V N -0.299 119.401 119.914 -0.356 0.000 2.323 337 V HA -0.198 3.921 4.120 -0.002 0.000 0.244 337 V C 2.620 178.475 176.094 -0.398 0.000 1.041 337 V CA 1.735 63.632 62.300 -0.672 0.000 1.025 337 V CB -0.738 30.466 31.823 -1.032 0.000 0.656 337 V HN 0.516 nan 8.190 nan 0.000 0.451 338 Q N 0.752 120.337 119.800 -0.359 0.000 2.181 338 Q HA -0.162 4.177 4.340 -0.002 0.000 0.205 338 Q C 2.397 178.471 176.000 0.124 0.000 0.980 338 Q CA 2.017 57.746 55.803 -0.124 0.000 0.862 338 Q CB -0.460 28.236 28.738 -0.070 0.000 0.905 338 Q HN 0.804 nan 8.270 nan 0.000 0.429 339 S N -0.473 115.278 115.700 0.084 0.000 2.575 339 S HA 0.063 4.532 4.470 -0.002 0.000 0.215 339 S C 0.880 175.576 174.600 0.161 0.000 0.966 339 S CA -0.077 58.195 58.200 0.120 0.000 0.911 339 S CB -0.008 63.239 63.200 0.078 0.000 0.780 339 S HN 0.229 nan 8.310 nan 0.000 0.514 340 S N 2.343 118.186 115.700 0.239 0.000 2.580 340 S HA 0.356 4.825 4.470 -0.002 0.000 0.274 340 S C -1.352 173.387 174.600 0.231 0.000 1.329 340 S CA -1.133 57.228 58.200 0.268 0.000 1.036 340 S CB 0.959 64.441 63.200 0.471 0.000 0.919 340 S HN 0.145 nan 8.310 nan 0.000 0.515 341 P HA -0.077 nan 4.420 nan 0.000 0.218 341 P C 1.286 178.658 177.300 0.120 0.000 1.149 341 P CA 1.248 64.396 63.100 0.081 0.000 0.817 341 P CB -0.396 31.282 31.700 -0.037 0.000 0.785 342 T N -0.270 114.391 114.554 0.179 0.000 2.746 342 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 342 T C 1.478 176.347 174.700 0.281 0.000 1.039 342 T CA 1.083 63.305 62.100 0.203 0.000 1.142 342 T CB -0.920 68.102 68.868 0.257 0.000 0.866 342 T HN 0.002 nan 8.240 nan 0.000 0.444 343 F N 1.978 122.053 119.950 0.209 0.000 2.186 343 F HA 0.076 4.601 4.527 -0.003 0.000 0.299 343 F C 2.250 178.198 175.800 0.246 0.000 1.090 343 F CA 1.067 59.200 58.000 0.221 0.000 1.307 343 F CB -0.173 38.917 39.000 0.150 0.000 1.019 343 F HN -0.038 nan 8.300 nan 0.000 0.489 344 K N 0.273 120.770 120.400 0.162 0.000 2.057 344 K HA -0.167 4.151 4.320 -0.002 0.000 0.207 344 K C 2.233 178.827 176.600 -0.009 0.000 1.049 344 K CA 1.316 57.631 56.287 0.046 0.000 0.931 344 K CB -0.422 32.137 32.500 0.098 0.000 0.714 344 K HN 0.287 nan 8.250 nan 0.000 0.440 345 A N 0.702 123.548 122.820 0.044 0.000 1.902 345 A HA -0.153 4.165 4.320 -0.002 0.000 0.217 345 A C 1.986 179.598 177.584 0.046 0.000 1.181 345 A CA 1.310 53.370 52.037 0.039 0.000 0.623 345 A CB -0.806 18.219 19.000 0.041 0.000 0.818 345 A HN 0.532 nan 8.150 nan 0.000 0.443 346 F N 0.274 120.167 119.950 -0.094 0.000 2.069 346 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 346 F C 2.260 177.940 175.800 -0.200 0.000 1.113 346 F CA 2.117 60.052 58.000 -0.107 0.000 1.214 346 F CB -0.500 38.432 39.000 -0.113 0.000 0.978 346 F HN 0.060 nan 8.300 nan 0.000 0.474 347 V N 0.551 120.231 119.914 -0.389 0.000 2.594 347 V HA -0.248 3.871 4.120 -0.002 0.000 0.253 347 V C 1.912 177.847 176.094 -0.265 0.000 1.069 347 V CA 2.433 64.467 62.300 -0.444 0.000 1.082 347 V CB -0.475 31.077 31.823 -0.452 0.000 0.680 347 V HN 0.513 nan 8.190 nan 0.000 0.469 348 E N -1.051 119.051 120.200 -0.165 0.000 2.299 348 E HA -0.117 4.231 4.350 -0.002 0.000 0.193 348 E C 2.015 178.598 176.600 -0.028 0.000 0.998 348 E CA 0.726 57.081 56.400 -0.075 0.000 0.851 348 E CB 0.055 29.734 29.700 -0.036 0.000 0.795 348 E HN 0.687 nan 8.360 nan 0.000 0.492 349 Q N -0.060 119.700 119.800 -0.067 0.000 2.378 349 Q HA 0.046 4.384 4.340 -0.002 0.000 0.216 349 Q C 1.933 177.908 176.000 -0.041 0.000 0.892 349 Q CA -0.127 55.693 55.803 0.028 0.000 0.931 349 Q CB 0.267 29.032 28.738 0.045 0.000 1.086 349 Q HN 0.139 nan 8.270 nan 0.000 0.528 350 L N 2.438 123.485 121.223 -0.294 0.000 2.021 350 L HA -0.247 4.091 4.340 -0.002 0.000 0.215 350 L C 2.353 179.086 176.870 -0.228 0.000 1.074 350 L CA 2.066 56.677 54.840 -0.382 0.000 0.760 350 L CB -0.377 41.316 42.059 -0.611 0.000 0.889 350 L HN 0.194 nan 8.230 nan 0.000 0.433 351 R N -2.405 117.925 120.500 -0.284 0.000 2.328 351 R HA -0.156 4.182 4.340 -0.002 0.000 0.207 351 R C 1.336 177.362 176.300 -0.457 0.000 1.056 351 R CA 1.539 57.410 56.100 -0.382 0.000 1.016 351 R CB -0.678 29.326 30.300 -0.494 0.000 0.872 351 R HN 0.446 nan 8.270 nan 0.000 0.471 352 Y N 0.649 120.874 120.300 -0.125 0.000 2.458 352 Y HA 0.400 4.948 4.550 -0.002 0.000 0.254 352 Y C 1.237 177.103 175.900 -0.057 0.000 1.120 352 Y CA -0.215 57.826 58.100 -0.098 0.000 1.282 352 Y CB 0.424 38.806 38.460 -0.130 0.000 1.109 352 Y HN 0.113 nan 8.280 nan 0.000 0.526 353 A N 0.919 123.785 122.820 0.077 0.000 2.407 353 A HA 0.481 4.800 4.320 -0.002 0.000 0.248 353 A C -0.380 177.274 177.584 0.118 0.000 1.082 353 A CA -0.211 51.884 52.037 0.097 0.000 0.785 353 A CB 0.184 19.237 19.000 0.089 0.000 1.020 353 A HN 0.019 nan 8.150 nan 0.000 0.489 354 V N 4.840 124.867 119.914 0.188 0.000 2.384 354 V HA 0.358 4.477 4.120 -0.002 0.000 0.287 354 V C -2.164 174.128 176.094 0.330 0.000 1.020 354 V CA -1.591 60.847 62.300 0.230 0.000 0.850 354 V CB 1.534 33.517 31.823 0.267 0.000 0.987 354 V HN 0.862 nan 8.190 nan 0.000 0.436 355 P HA 0.127 nan 4.420 nan 0.000 0.267 355 P C -0.200 177.253 177.300 0.256 0.000 1.205 355 P CA -0.118 63.130 63.100 0.247 0.000 0.765 355 P CB 0.636 32.414 31.700 0.129 0.000 0.828 356 M N 4.791 124.520 119.600 0.215 0.000 2.249 356 M HA 0.118 4.596 4.480 -0.002 0.000 0.340 356 M C -1.931 174.384 176.300 0.024 0.000 1.166 356 M CA -1.045 54.167 55.300 -0.145 0.000 1.115 356 M CB -0.514 31.855 32.600 -0.386 0.000 1.606 356 M HN 0.181 nan 8.290 nan 0.000 0.448 357 P HA 0.042 nan 4.420 nan 0.000 0.271 357 P C -0.378 176.906 177.300 -0.027 0.000 1.218 357 P CA 0.021 63.137 63.100 0.028 0.000 0.780 357 P CB 0.416 32.187 31.700 0.119 0.000 0.901 358 N N 2.220 120.924 118.700 0.007 0.000 2.187 358 N HA 0.048 4.786 4.740 -0.002 0.000 0.212 358 N C 0.299 175.754 175.510 -0.092 0.000 1.152 358 N CA -0.168 52.858 53.050 -0.040 0.000 0.872 358 N CB -0.659 37.864 38.487 0.060 0.000 1.025 358 N HN 0.347 nan 8.380 nan 0.000 0.514 359 I N -2.794 117.721 120.570 -0.093 0.000 2.720 359 I HA 0.345 4.514 4.170 -0.002 0.000 0.287 359 I C -1.539 174.492 176.117 -0.144 0.000 1.090 359 I CA -1.871 59.348 61.300 -0.136 0.000 1.384 359 I CB 0.526 38.408 38.000 -0.195 0.000 1.420 359 I HN -0.312 nan 8.210 nan 0.000 0.575 360 P HA -0.207 nan 4.420 nan 0.000 0.216 360 P C 1.196 178.436 177.300 -0.100 0.000 1.154 360 P CA 1.622 64.647 63.100 -0.124 0.000 0.865 360 P CB 0.028 31.663 31.700 -0.109 0.000 0.789 361 Q N -1.882 117.842 119.800 -0.126 0.000 2.297 361 Q HA -0.146 4.193 4.340 -0.002 0.000 0.208 361 Q C 2.035 178.056 176.000 0.036 0.000 0.981 361 Q CA 1.152 56.909 55.803 -0.077 0.000 0.876 361 Q CB -0.845 27.765 28.738 -0.214 0.000 0.921 361 Q HN 0.194 nan 8.270 nan 0.000 0.446 362 M N 0.117 119.718 119.600 0.002 0.000 2.279 362 M HA -0.165 4.314 4.480 -0.002 0.000 0.264 362 M C 1.315 177.414 176.300 -0.334 0.000 1.062 362 M CA 1.539 56.757 55.300 -0.137 0.000 1.099 362 M CB 0.059 32.528 32.600 -0.218 0.000 1.394 362 M HN 0.039 nan 8.290 nan 0.000 0.426 363 Q N -0.364 119.372 119.800 -0.106 0.000 2.167 363 Q HA 0.042 4.381 4.340 -0.002 0.000 0.202 363 Q C 2.187 178.217 176.000 0.051 0.000 0.970 363 Q CA 1.623 57.457 55.803 0.051 0.000 0.855 363 Q CB -0.910 27.878 28.738 0.083 0.000 0.911 363 Q HN 0.665 nan 8.270 nan 0.000 0.438 364 A N 0.323 123.146 122.820 0.006 0.000 2.019 364 A HA -0.091 4.227 4.320 -0.002 0.000 0.219 364 A C 2.389 179.980 177.584 0.012 0.000 1.164 364 A CA 1.200 53.253 52.037 0.028 0.000 0.644 364 A CB -0.404 18.609 19.000 0.021 0.000 0.805 364 A HN 0.199 nan 8.150 nan 0.000 0.449 365 V N -1.939 117.914 119.914 -0.103 0.000 2.323 365 V HA -0.277 3.842 4.120 -0.002 0.000 0.244 365 V C 2.253 178.387 176.094 0.067 0.000 1.041 365 V CA 1.682 63.881 62.300 -0.168 0.000 1.025 365 V CB -1.180 30.348 31.823 -0.493 0.000 0.656 365 V HN 0.824 nan 8.190 nan 0.000 0.451 366 W N 0.852 122.202 121.300 0.082 0.000 2.342 366 W HA -0.239 4.420 4.660 -0.002 0.000 0.297 366 W C 2.676 179.258 176.519 0.104 0.000 1.213 366 W CA 0.977 58.378 57.345 0.092 0.000 1.251 366 W CB -0.261 29.223 29.460 0.040 0.000 1.136 366 W HN 0.386 nan 8.180 nan 0.000 0.526 367 Q N -0.106 119.880 119.800 0.310 0.000 2.435 367 Q HA 0.110 4.449 4.340 -0.002 0.000 0.207 367 Q C 1.819 177.931 176.000 0.188 0.000 0.956 367 Q CA 1.248 57.177 55.803 0.210 0.000 0.917 367 Q CB -0.254 28.577 28.738 0.155 0.000 0.997 367 Q HN 0.165 nan 8.270 nan 0.000 0.497 368 A N 0.661 123.625 122.820 0.239 0.000 2.348 368 A HA 0.218 4.537 4.320 -0.002 0.000 0.224 368 A C 1.810 179.596 177.584 0.336 0.000 1.227 368 A CA -0.091 52.112 52.037 0.276 0.000 0.885 368 A CB -0.264 18.907 19.000 0.286 0.000 0.933 368 A HN 0.473 nan 8.150 nan 0.000 0.506 369 M N 0.913 120.698 119.600 0.308 0.000 2.267 369 M HA -0.173 4.305 4.480 -0.002 0.000 0.263 369 M C 2.022 178.278 176.300 -0.073 0.000 1.063 369 M CA 2.061 57.430 55.300 0.116 0.000 1.090 369 M CB -0.254 32.514 32.600 0.279 0.000 1.392 369 M HN 0.527 nan 8.290 nan 0.000 0.422 370 S N 0.688 116.389 115.700 0.001 0.000 2.440 370 S HA -0.154 4.315 4.470 -0.002 0.000 0.240 370 S C 1.670 176.208 174.600 -0.103 0.000 1.014 370 S CA 1.165 59.346 58.200 -0.030 0.000 0.980 370 S CB -0.987 62.218 63.200 0.009 0.000 0.775 370 S HN 0.594 nan 8.310 nan 0.000 0.499 371 I N 1.981 122.451 120.570 -0.166 0.000 2.423 371 I HA -0.094 4.075 4.170 -0.002 0.000 0.254 371 I C 2.291 178.225 176.117 -0.305 0.000 1.151 371 I CA 0.817 61.988 61.300 -0.214 0.000 1.421 371 I CB -1.467 36.402 38.000 -0.218 0.000 1.079 371 I HN 0.363 nan 8.210 nan 0.000 0.431 372 L N 0.070 121.049 121.223 -0.406 0.000 2.131 372 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 372 L C 2.609 179.372 176.870 -0.178 0.000 1.092 372 L CA 1.227 55.857 54.840 -0.350 0.000 0.759 372 L CB -0.534 41.351 42.059 -0.291 0.000 0.903 372 L HN 0.333 nan 8.230 nan 0.000 0.435 373 Q N 0.095 119.820 119.800 -0.125 0.000 2.167 373 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 373 Q C 1.911 177.869 176.000 -0.069 0.000 0.970 373 Q CA 1.236 56.997 55.803 -0.071 0.000 0.855 373 Q CB 0.182 28.892 28.738 -0.046 0.000 0.911 373 Q HN 0.500 nan 8.270 nan 0.000 0.438 374 N N 0.341 118.987 118.700 -0.089 0.000 2.188 374 N HA -0.106 4.633 4.740 -0.002 0.000 0.184 374 N C 1.736 177.199 175.510 -0.078 0.000 1.018 374 N CA 1.136 54.143 53.050 -0.073 0.000 0.858 374 N CB -0.100 38.343 38.487 -0.073 0.000 0.989 374 N HN 0.352 nan 8.380 nan 0.000 0.426 375 I N 1.023 121.523 120.570 -0.117 0.000 2.252 375 I HA -0.176 3.992 4.170 -0.002 0.000 0.245 375 I C 1.802 177.885 176.117 -0.058 0.000 1.102 375 I CA 0.705 61.941 61.300 -0.108 0.000 1.385 375 I CB -0.118 37.767 38.000 -0.192 0.000 1.064 375 I HN 0.003 nan 8.210 nan 0.000 0.414 376 I N 1.140 121.681 120.570 -0.048 0.000 2.315 376 I HA -0.192 3.977 4.170 -0.002 0.000 0.248 376 I C 2.618 178.726 176.117 -0.015 0.000 1.117 376 I CA 1.388 62.682 61.300 -0.011 0.000 1.404 376 I CB -1.483 36.519 38.000 0.003 0.000 1.071 376 I HN 0.154 nan 8.210 nan 0.000 0.419 377 A N -0.021 122.784 122.820 -0.024 0.000 2.208 377 A HA 0.325 4.644 4.320 -0.002 0.000 0.209 377 A C 1.904 179.475 177.584 -0.022 0.000 1.161 377 A CA 0.849 52.874 52.037 -0.019 0.000 0.782 377 A CB -0.643 18.346 19.000 -0.019 0.000 0.816 377 A HN 0.551 nan 8.150 nan 0.000 0.477 378 G N -0.721 108.063 108.800 -0.027 0.000 2.143 378 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.248 378 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.248 378 G C 0.819 175.705 174.900 -0.023 0.000 0.991 378 G CA 0.883 45.967 45.100 -0.026 0.000 0.689 378 G HN 0.395 nan 8.290 nan 0.000 0.522 379 K N -0.871 119.513 120.400 -0.027 0.000 2.228 379 K HA 0.404 4.723 4.320 -0.002 0.000 0.202 379 K C 1.133 177.718 176.600 -0.024 0.000 1.051 379 K CA 1.160 57.434 56.287 -0.023 0.000 0.960 379 K CB 0.300 32.785 32.500 -0.025 0.000 0.743 379 K HN 0.509 nan 8.250 nan 0.000 0.458 380 V N -0.076 119.819 119.914 -0.032 0.000 3.007 380 V HA 0.291 4.410 4.120 -0.002 0.000 0.311 380 V C -0.470 175.606 176.094 -0.031 0.000 1.120 380 V CA -1.290 60.992 62.300 -0.030 0.000 0.980 380 V CB 2.038 33.837 31.823 -0.039 0.000 1.033 380 V HN 0.155 nan 8.190 nan 0.000 0.429 381 S N 3.193 118.880 115.700 -0.020 0.000 2.603 381 S HA 0.355 4.824 4.470 -0.002 0.000 0.268 381 S C -1.407 173.187 174.600 -0.011 0.000 1.317 381 S CA -0.810 57.382 58.200 -0.013 0.000 1.012 381 S CB 1.204 64.401 63.200 -0.005 0.000 0.926 381 S HN 0.649 nan 8.310 nan 0.000 0.539 382 P HA -0.110 nan 4.420 nan 0.000 0.218 382 P C 0.818 178.166 177.300 0.080 0.000 1.148 382 P CA 1.246 64.376 63.100 0.050 0.000 0.822 382 P CB 0.046 31.800 31.700 0.091 0.000 0.784 383 E N 0.219 120.449 120.200 0.051 0.000 2.017 383 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 383 E C 2.306 178.932 176.600 0.043 0.000 0.997 383 E CA 1.299 57.729 56.400 0.050 0.000 0.804 383 E CB -1.059 28.657 29.700 0.026 0.000 0.757 383 E HN 0.161 nan 8.360 nan 0.000 0.448 384 Q N 0.105 119.917 119.800 0.021 0.000 2.119 384 Q HA -0.015 4.324 4.340 -0.002 0.000 0.201 384 Q C 2.086 178.090 176.000 0.007 0.000 0.972 384 Q CA 1.834 57.645 55.803 0.014 0.000 0.847 384 Q CB -0.760 27.980 28.738 0.003 0.000 0.903 384 Q HN 0.309 nan 8.270 nan 0.000 0.433 385 G N -0.030 108.758 108.800 -0.021 0.000 2.440 385 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.218 385 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.218 385 G C 1.477 176.348 174.900 -0.048 0.000 1.154 385 G CA 1.005 46.061 45.100 -0.072 0.000 0.767 385 G HN 0.520 nan 8.290 nan 0.000 0.552 386 A N 0.597 123.423 122.820 0.010 0.000 1.908 386 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 386 A C 2.220 179.891 177.584 0.145 0.000 1.181 386 A CA 2.165 54.297 52.037 0.158 0.000 0.627 386 A CB -0.416 18.764 19.000 0.300 0.000 0.818 386 A HN 0.405 nan 8.150 nan 0.000 0.445 387 K N -0.625 119.826 120.400 0.085 0.000 2.057 387 K HA -0.176 4.142 4.320 -0.002 0.000 0.206 387 K C 1.326 177.962 176.600 0.061 0.000 1.050 387 K CA 1.604 57.926 56.287 0.058 0.000 0.935 387 K CB -0.173 32.350 32.500 0.038 0.000 0.715 387 K HN 0.373 nan 8.250 nan 0.000 0.439 388 D N 0.169 120.608 120.400 0.065 0.000 2.144 388 D HA -0.165 4.473 4.640 -0.002 0.000 0.199 388 D C 1.611 177.993 176.300 0.137 0.000 0.984 388 D CA 0.716 54.758 54.000 0.070 0.000 0.834 388 D CB -0.247 40.578 40.800 0.042 0.000 0.955 388 D HN 0.146 nan 8.370 nan 0.000 0.465 389 F N 1.745 121.667 119.950 -0.048 0.000 2.075 389 F HA -0.188 4.338 4.527 -0.002 0.000 0.297 389 F C 2.202 177.989 175.800 -0.023 0.000 1.113 389 F CA 0.808 58.780 58.000 -0.047 0.000 1.218 389 F CB -0.744 38.203 39.000 -0.088 0.000 0.984 389 F HN -0.201 nan 8.300 nan 0.000 0.472 390 V N 0.636 120.511 119.914 -0.067 0.000 2.407 390 V HA -0.315 3.803 4.120 -0.002 0.000 0.248 390 V C 2.414 178.456 176.094 -0.088 0.000 1.055 390 V CA 2.156 64.344 62.300 -0.188 0.000 1.049 390 V CB -0.821 30.934 31.823 -0.113 0.000 0.662 390 V HN 0.404 nan 8.190 nan 0.000 0.455 391 Q N -0.200 119.591 119.800 -0.016 0.000 2.119 391 Q HA -0.174 4.164 4.340 -0.002 0.000 0.201 391 Q C 2.125 178.130 176.000 0.008 0.000 0.972 391 Q CA 1.388 57.191 55.803 0.000 0.000 0.847 391 Q CB -0.249 28.499 28.738 0.016 0.000 0.903 391 Q HN 0.630 nan 8.270 nan 0.000 0.433 392 N N 0.565 119.285 118.700 0.033 0.000 2.381 392 N HA -0.060 4.678 4.740 -0.002 0.000 0.182 392 N C 1.681 177.206 175.510 0.026 0.000 1.025 392 N CA 0.853 53.933 53.050 0.050 0.000 0.888 392 N CB 0.023 38.573 38.487 0.105 0.000 0.965 392 N HN 0.292 nan 8.380 nan 0.000 0.438 393 I N 1.174 121.723 120.570 -0.034 0.000 2.277 393 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 393 I C 2.132 178.235 176.117 -0.024 0.000 1.094 393 I CA 0.819 62.079 61.300 -0.067 0.000 1.393 393 I CB -0.201 37.671 38.000 -0.212 0.000 1.078 393 I HN 0.071 nan 8.210 nan 0.000 0.417 394 Q N 0.921 120.706 119.800 -0.025 0.000 2.124 394 Q HA -0.219 4.120 4.340 -0.002 0.000 0.202 394 Q C 2.142 178.142 176.000 0.001 0.000 0.977 394 Q CA 1.378 57.178 55.803 -0.005 0.000 0.850 394 Q CB -0.111 28.622 28.738 -0.007 0.000 0.901 394 Q HN 0.489 nan 8.270 nan 0.000 0.429 395 K N 0.070 120.473 120.400 0.005 0.000 2.025 395 K HA -0.088 4.231 4.320 -0.002 0.000 0.207 395 K C 2.225 178.832 176.600 0.013 0.000 1.049 395 K CA 1.172 57.465 56.287 0.010 0.000 0.933 395 K CB -0.365 32.145 32.500 0.016 0.000 0.714 395 K HN 0.266 nan 8.250 nan 0.000 0.438 396 G N 1.732 110.542 108.800 0.018 0.000 2.442 396 G HA2 -0.237 3.721 3.960 -0.002 0.000 0.219 396 G HA3 -0.237 3.721 3.960 -0.002 0.000 0.219 396 G C 1.521 176.429 174.900 0.013 0.000 1.141 396 G CA 0.734 45.848 45.100 0.023 0.000 0.763 396 G HN 0.144 nan 8.290 nan 0.000 0.554 397 I N 0.230 120.804 120.570 0.007 0.000 2.315 397 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 397 I C 2.743 178.852 176.117 -0.013 0.000 1.117 397 I CA 1.221 62.517 61.300 -0.007 0.000 1.404 397 I CB -0.177 37.818 38.000 -0.008 0.000 1.071 397 I HN 0.245 nan 8.210 nan 0.000 0.419 398 M N 0.785 120.381 119.600 -0.006 0.000 2.159 398 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 398 M C 2.379 178.676 176.300 -0.004 0.000 1.063 398 M CA 1.979 57.275 55.300 -0.007 0.000 1.110 398 M CB -0.088 32.510 32.600 -0.003 0.000 1.374 398 M HN 0.235 nan 8.290 nan 0.000 0.411 399 A N 0.329 123.150 122.820 0.002 0.000 1.902 399 A HA -0.134 4.185 4.320 -0.002 0.000 0.217 399 A C 1.272 178.857 177.584 0.002 0.000 1.181 399 A CA 1.051 53.092 52.037 0.006 0.000 0.623 399 A CB -0.709 18.299 19.000 0.014 0.000 0.818 399 A HN 0.666 nan 8.150 nan 0.000 0.443 400 Q N -1.905 117.894 119.800 -0.002 0.000 2.651 400 Q HA 0.387 4.725 4.340 -0.002 0.000 0.224 400 Q C 0.632 176.624 176.000 -0.014 0.000 1.094 400 Q CA 0.404 56.203 55.803 -0.008 0.000 1.018 400 Q CB -0.020 28.708 28.738 -0.016 0.000 1.292 400 Q HN 0.954 nan 8.270 nan 0.000 0.588 401 G N 1.085 109.874 108.800 -0.017 0.000 2.502 401 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.273 401 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.273 401 G C 0.002 174.894 174.900 -0.013 0.000 1.021 401 G CA 0.245 45.334 45.100 -0.020 0.000 1.333 401 G HN 0.827 nan 8.290 nan 0.000 0.508 402 S N 0.000 115.695 115.700 -0.009 0.000 2.498 402 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 402 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 402 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 402 S HN 0.000 nan 8.310 nan 0.000 0.517