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 1m3d_1_J DATA FIRST_RESID 5 DATA SEQUENCE GFLVTRHSQT TDDPQcPPGT KILYHGYSLL YVQGNERAHG QDLGTAGScL DATA SEQUENCE RKFSTMPFLF cNINNVcNFA SRNDYSYWLS TPEPMPMSMA PITGENIRPF DATA SEQUENCE ISRcAVcEAP AMVMAVHSQT IQIPQcPTGW SSLWIGYSFV MHTSAGAEGS DATA SEQUENCE GQALASPGSc LEEFRSAPFI EcHGRGTcNY YANAYSFWLA TIERSEMFKK DATA SEQUENCE PTPSTLKAGE LRTHVSRcQV cMR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.761 174.900 -0.232 0.000 0.946 5 G CA 0.000 45.015 45.100 -0.141 0.000 0.502 6 F N 1.186 121.139 119.950 0.005 0.000 2.371 6 F HA 0.755 5.282 4.527 0.000 0.000 0.329 6 F C 0.839 176.648 175.800 0.015 0.000 1.107 6 F CA -0.620 57.387 58.000 0.012 0.000 1.137 6 F CB 1.373 40.376 39.000 0.005 0.000 1.214 6 F HN 0.178 nan 8.300 nan 0.000 0.536 7 L N 2.208 123.544 121.223 0.189 0.000 2.354 7 L HA 0.826 5.166 4.340 0.000 0.000 0.264 7 L C -1.079 175.865 176.870 0.123 0.000 1.008 7 L CA -1.152 53.758 54.840 0.117 0.000 0.819 7 L CB 2.266 44.367 42.059 0.071 0.000 1.339 7 L HN 0.398 nan 8.230 nan 0.000 0.420 8 V N 0.528 120.498 119.914 0.094 0.000 2.733 8 V HA 0.570 4.690 4.120 0.000 0.000 0.306 8 V C -0.745 175.408 176.094 0.099 0.000 1.084 8 V CA 0.037 62.410 62.300 0.123 0.000 0.905 8 V CB 2.541 34.447 31.823 0.138 0.000 1.010 8 V HN 0.824 nan 8.190 nan 0.000 0.424 9 T N 6.900 121.529 114.554 0.124 0.000 2.824 9 T HA 0.614 4.964 4.350 0.000 0.000 0.280 9 T C -0.541 174.172 174.700 0.022 0.000 0.995 9 T CA -0.412 61.689 62.100 0.002 0.000 1.009 9 T CB 1.277 70.139 68.868 -0.011 0.000 0.955 9 T HN 0.787 nan 8.240 nan 0.000 0.452 10 R N 1.455 121.820 120.500 -0.224 0.000 2.686 10 R HA 0.407 4.747 4.340 0.000 0.000 0.286 10 R C -1.205 174.773 176.300 -0.537 0.000 0.969 10 R CA -0.689 55.184 56.100 -0.380 0.000 0.898 10 R CB 0.935 31.009 30.300 -0.376 0.000 1.183 10 R HN 0.689 nan 8.270 nan 0.000 0.456 11 H N 1.794 120.764 119.070 -0.167 0.000 2.505 11 H HA 0.132 4.688 4.556 0.000 0.000 0.338 11 H C 0.553 175.818 175.328 -0.105 0.000 1.057 11 H CA -0.253 55.759 56.048 -0.060 0.000 1.202 11 H CB 2.389 32.167 29.762 0.027 0.000 1.466 11 H HN 0.797 nan 8.280 nan 0.000 0.499 12 S N 2.078 117.799 115.700 0.034 0.000 2.436 12 S HA -0.123 4.347 4.470 0.000 0.000 0.228 12 S C 0.768 175.387 174.600 0.032 0.000 1.014 12 S CA 0.434 58.632 58.200 -0.003 0.000 0.950 12 S CB 0.078 63.276 63.200 -0.003 0.000 0.784 12 S HN 0.763 nan 8.310 nan 0.000 0.504 13 Q N 0.916 120.767 119.800 0.086 0.000 2.481 13 Q HA -0.163 4.177 4.340 0.000 0.000 0.258 13 Q C 0.088 176.121 176.000 0.055 0.000 0.961 13 Q CA 1.042 56.894 55.803 0.082 0.000 1.121 13 Q CB -2.529 26.244 28.738 0.058 0.000 1.503 13 Q HN 0.939 nan 8.270 nan 0.000 0.544 14 T N -6.308 108.272 114.554 0.045 0.000 2.778 14 T HA 0.458 4.808 4.350 0.000 0.000 0.293 14 T C 0.923 175.633 174.700 0.016 0.000 1.144 14 T CA -0.171 61.938 62.100 0.015 0.000 1.010 14 T CB 1.464 70.329 68.868 -0.005 0.000 1.325 14 T HN 0.096 nan 8.240 nan 0.000 0.515 15 T N -1.690 112.857 114.554 -0.011 0.000 3.113 15 T HA 0.170 4.520 4.350 0.000 0.000 0.256 15 T C -0.035 174.647 174.700 -0.031 0.000 1.131 15 T CA 0.131 62.223 62.100 -0.013 0.000 1.074 15 T CB -0.441 68.407 68.868 -0.034 0.000 0.944 15 T HN 0.598 nan 8.240 nan 0.000 0.516 16 D N 2.461 122.840 120.400 -0.035 0.000 2.175 16 D HA 0.279 4.919 4.640 0.000 0.000 0.248 16 D C -0.467 175.796 176.300 -0.062 0.000 1.047 16 D CA -0.485 53.482 54.000 -0.056 0.000 0.883 16 D CB 1.073 41.845 40.800 -0.047 0.000 1.180 16 D HN 0.203 nan 8.370 nan 0.000 0.438 17 D N 2.190 122.523 120.400 -0.112 0.000 2.455 17 D HA 0.120 4.760 4.640 0.000 0.000 0.241 17 D C -1.793 174.490 176.300 -0.028 0.000 1.138 17 D CA -0.638 53.297 54.000 -0.110 0.000 0.877 17 D CB 0.430 40.989 40.800 -0.401 0.000 1.187 17 D HN 0.134 nan 8.370 nan 0.000 0.451 18 P HA 0.138 nan 4.420 nan 0.000 0.279 18 P C -0.727 176.602 177.300 0.048 0.000 1.252 18 P CA -0.525 62.572 63.100 -0.006 0.000 0.811 18 P CB 1.115 32.772 31.700 -0.072 0.000 1.035 19 Q N -0.038 119.773 119.800 0.020 0.000 2.235 19 Q HA 0.311 4.651 4.340 0.000 0.000 0.250 19 Q C -0.393 175.627 176.000 0.033 0.000 0.909 19 Q CA -0.569 55.263 55.803 0.049 0.000 0.910 19 Q CB 1.113 29.873 28.738 0.037 0.000 1.223 19 Q HN 0.464 nan 8.270 nan 0.000 0.432 20 c N 4.188 122.810 118.600 0.037 0.000 2.642 20 c HA 0.154 4.724 4.570 0.000 0.000 0.420 20 c C -1.746 172.391 174.090 0.078 0.000 1.349 20 c CA -0.937 55.415 56.329 0.038 0.000 1.821 20 c CB -0.867 41.649 42.510 0.010 0.000 2.637 20 c HN 0.628 nan 8.230 nan 0.000 0.605 21 P HA 0.135 nan 4.420 nan 0.000 0.268 21 P C -2.490 174.869 177.300 0.099 0.000 1.208 21 P CA -0.563 62.636 63.100 0.164 0.000 0.777 21 P CB -0.193 31.662 31.700 0.258 0.000 0.875 22 P HA 0.080 nan 4.420 nan 0.000 0.265 22 P C 0.916 178.240 177.300 0.041 0.000 1.193 22 P CA 1.297 64.429 63.100 0.054 0.000 0.765 22 P CB 0.112 31.842 31.700 0.049 0.000 0.823 23 G N 1.355 110.172 108.800 0.028 0.000 2.194 23 G HA2 -0.180 3.780 3.960 0.000 0.000 0.236 23 G HA3 -0.180 3.780 3.960 0.000 0.000 0.236 23 G C 0.250 175.160 174.900 0.017 0.000 0.987 23 G CA 0.271 45.380 45.100 0.014 0.000 0.635 23 G HN 0.834 nan 8.290 nan 0.000 0.520 24 T N -1.624 112.948 114.554 0.030 0.000 2.930 24 T HA 0.746 5.096 4.350 0.000 0.000 0.290 24 T C -0.488 174.227 174.700 0.024 0.000 1.052 24 T CA -0.040 62.079 62.100 0.031 0.000 1.017 24 T CB 2.432 71.328 68.868 0.046 0.000 1.137 24 T HN 0.894 nan 8.240 nan 0.000 0.511 25 K N 1.343 121.753 120.400 0.017 0.000 2.316 25 K HA 0.607 4.927 4.320 0.000 0.000 0.251 25 K C -0.533 176.056 176.600 -0.018 0.000 0.934 25 K CA -1.166 55.125 56.287 0.007 0.000 0.802 25 K CB 1.940 34.448 32.500 0.013 0.000 1.171 25 K HN 0.608 nan 8.250 nan 0.000 0.426 26 I N 3.725 124.275 120.570 -0.034 0.000 2.634 26 I HA -0.060 4.111 4.170 0.000 0.000 0.284 26 I C -0.176 175.898 176.117 -0.072 0.000 1.124 26 I CA -0.233 61.008 61.300 -0.098 0.000 1.417 26 I CB 0.860 38.794 38.000 -0.111 0.000 1.396 26 I HN 0.811 nan 8.210 nan 0.000 0.571 27 L N 8.306 129.457 121.223 -0.120 0.000 2.515 27 L HA 0.244 4.584 4.340 0.000 0.000 0.202 27 L C -0.488 176.434 176.870 0.087 0.000 1.056 27 L CA 0.667 55.503 54.840 -0.007 0.000 0.847 27 L CB -0.357 41.709 42.059 0.012 0.000 1.131 27 L HN 0.770 nan 8.230 nan 0.000 0.484 28 Y N -3.530 116.695 120.300 -0.124 0.000 2.732 28 Y HA 0.593 5.143 4.550 0.000 0.000 0.342 28 Y C -1.109 174.656 175.900 -0.224 0.000 1.203 28 Y CA -1.799 56.240 58.100 -0.101 0.000 1.092 28 Y CB 0.371 38.827 38.460 -0.007 0.000 1.345 28 Y HN 0.009 nan 8.280 nan 0.000 0.458 29 H N 0.202 119.400 119.070 0.214 0.000 2.651 29 H HA 0.915 5.471 4.556 0.000 0.000 0.353 29 H C 0.200 175.652 175.328 0.207 0.000 1.178 29 H CA -0.072 56.021 56.048 0.075 0.000 1.224 29 H CB 2.099 31.857 29.762 -0.006 0.000 1.702 29 H HN 1.099 nan 8.280 nan 0.000 0.550 30 G N -0.493 108.425 108.800 0.197 0.000 2.578 30 G HA2 0.277 4.238 3.960 0.000 0.000 0.302 30 G HA3 0.277 4.238 3.960 0.000 0.000 0.302 30 G C -1.971 172.900 174.900 -0.049 0.000 1.243 30 G CA -0.686 44.494 45.100 0.134 0.000 0.843 30 G HN 0.390 nan 8.290 nan 0.000 0.486 31 Y N 0.427 120.953 120.300 0.376 0.000 2.409 31 Y HA 0.558 5.108 4.550 0.000 0.000 0.339 31 Y C 0.665 176.924 175.900 0.598 0.000 1.033 31 Y CA -0.540 57.815 58.100 0.425 0.000 1.094 31 Y CB 2.372 41.065 38.460 0.388 0.000 1.210 31 Y HN 0.279 nan 8.280 nan 0.000 0.456 32 S N 3.836 119.978 115.700 0.735 0.000 2.498 32 S HA 0.160 4.630 4.470 0.000 0.000 0.314 32 S C -0.532 174.407 174.600 0.566 0.000 1.141 32 S CA -0.397 58.176 58.200 0.621 0.000 1.087 32 S CB -0.508 62.971 63.200 0.465 0.000 1.178 32 S HN 0.420 nan 8.310 nan 0.000 0.533 33 L N 4.929 126.322 121.223 0.284 0.000 2.290 33 L HA 0.383 4.723 4.340 0.000 0.000 0.284 33 L C 0.555 177.340 176.870 -0.141 0.000 1.078 33 L CA -0.004 54.670 54.840 -0.276 0.000 0.815 33 L CB 0.820 42.633 42.059 -0.410 0.000 1.162 33 L HN 0.521 nan 8.230 nan 0.000 0.435 34 L N 6.051 127.166 121.223 -0.180 0.000 2.185 34 L HA 0.336 4.676 4.340 0.000 0.000 0.198 34 L C -0.453 176.442 176.870 0.041 0.000 1.079 34 L CA 0.972 55.772 54.840 -0.067 0.000 0.780 34 L CB -0.132 41.871 42.059 -0.093 0.000 0.955 34 L HN 0.785 nan 8.230 nan 0.000 0.462 35 Y N -2.695 117.470 120.300 -0.225 0.000 2.741 35 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 35 Y C -1.197 174.684 175.900 -0.031 0.000 1.226 35 Y CA -1.589 56.413 58.100 -0.163 0.000 1.072 35 Y CB 0.176 38.544 38.460 -0.154 0.000 1.331 35 Y HN -0.082 nan 8.280 nan 0.000 0.453 36 V N -0.522 119.408 119.914 0.027 0.000 3.074 36 V HA 0.785 4.906 4.120 0.000 0.000 0.314 36 V C -1.200 174.958 176.094 0.107 0.000 1.117 36 V CA -0.934 61.373 62.300 0.013 0.000 1.014 36 V CB 1.911 33.656 31.823 -0.130 0.000 1.057 36 V HN 1.035 nan 8.190 nan 0.000 0.438 37 Q N 0.576 120.495 119.800 0.198 0.000 2.294 37 Q HA 0.677 5.017 4.340 0.000 0.000 0.264 37 Q C -0.596 175.589 176.000 0.309 0.000 0.992 37 Q CA -0.243 55.693 55.803 0.222 0.000 0.747 37 Q CB 1.777 30.642 28.738 0.212 0.000 1.262 37 Q HN 1.333 nan 8.270 nan 0.000 0.452 38 G N 2.436 111.318 108.800 0.137 0.000 2.513 38 G HA2 0.284 4.244 3.960 0.000 0.000 0.317 38 G HA3 0.284 4.244 3.960 0.000 0.000 0.317 38 G C -0.205 174.724 174.900 0.048 0.000 1.277 38 G CA -0.517 44.686 45.100 0.172 0.000 0.955 38 G HN 0.967 nan 8.290 nan 0.000 0.484 39 N N 1.483 120.186 118.700 0.006 0.000 2.708 39 N HA -0.234 4.506 4.740 0.000 0.000 0.249 39 N C 0.526 176.037 175.510 0.000 0.000 1.097 39 N CA 0.941 53.951 53.050 -0.067 0.000 0.710 39 N CB -0.396 37.997 38.487 -0.155 0.000 1.032 39 N HN 0.904 nan 8.380 nan 0.000 0.551 40 E N -2.798 117.447 120.200 0.076 0.000 3.496 40 E HA -0.251 4.099 4.350 0.000 0.000 0.300 40 E C -0.488 176.132 176.600 0.034 0.000 0.877 40 E CA 0.648 57.095 56.400 0.077 0.000 1.050 40 E CB -0.581 29.150 29.700 0.051 0.000 1.532 40 E HN 0.393 nan 8.360 nan 0.000 0.447 41 R N 0.458 120.975 120.500 0.028 0.000 2.387 41 R HA 0.628 4.968 4.340 0.000 0.000 0.314 41 R C -0.309 176.014 176.300 0.038 0.000 0.958 41 R CA 0.147 56.251 56.100 0.006 0.000 0.846 41 R CB 1.567 31.853 30.300 -0.023 0.000 1.147 41 R HN 0.128 nan 8.270 nan 0.000 0.447 42 A N 2.572 125.418 122.820 0.043 0.000 2.304 42 A HA 0.422 4.742 4.320 0.000 0.000 0.301 42 A C -0.936 176.716 177.584 0.113 0.000 1.132 42 A CA -0.240 51.869 52.037 0.120 0.000 0.819 42 A CB 0.605 19.658 19.000 0.088 0.000 1.094 42 A HN 0.790 nan 8.150 nan 0.000 0.492 43 H N 0.074 119.168 119.070 0.039 0.000 3.096 43 H HA 0.541 5.098 4.556 0.000 0.000 0.335 43 H C -0.014 175.331 175.328 0.027 0.000 0.990 43 H CA 0.291 56.322 56.048 -0.029 0.000 1.393 43 H CB 0.944 30.662 29.762 -0.074 0.000 1.742 43 H HN 0.912 nan 8.280 nan 0.000 0.501 44 G N 2.399 110.936 108.800 -0.439 0.000 2.521 44 G HA2 0.473 4.433 3.960 0.000 0.000 0.323 44 G HA3 0.473 4.433 3.960 0.000 0.000 0.323 44 G C -1.123 173.526 174.900 -0.417 0.000 1.211 44 G CA -0.705 44.213 45.100 -0.304 0.000 0.979 44 G HN 0.527 nan 8.290 nan 0.000 0.490 45 Q N 0.695 120.381 119.800 -0.190 0.000 2.310 45 Q HA 0.177 4.517 4.340 0.000 0.000 0.270 45 Q C -1.046 174.934 176.000 -0.034 0.000 1.025 45 Q CA -0.637 55.100 55.803 -0.111 0.000 0.772 45 Q CB 2.272 30.984 28.738 -0.044 0.000 1.253 45 Q HN 0.739 nan 8.270 nan 0.000 0.450 46 D N 3.251 123.641 120.400 -0.017 0.000 2.472 46 D HA -0.041 4.599 4.640 0.000 0.000 0.248 46 D C 0.960 177.324 176.300 0.108 0.000 1.174 46 D CA 0.170 54.187 54.000 0.028 0.000 0.883 46 D CB 0.909 41.728 40.800 0.032 0.000 1.149 46 D HN 0.573 nan 8.370 nan 0.000 0.488 47 L N 3.505 124.811 121.223 0.139 0.000 2.447 47 L HA -0.113 4.227 4.340 0.000 0.000 0.225 47 L C 2.273 179.373 176.870 0.383 0.000 1.148 47 L CA 1.034 56.028 54.840 0.256 0.000 0.808 47 L CB -0.168 41.999 42.059 0.179 0.000 0.928 47 L HN 0.510 nan 8.230 nan 0.000 0.448 48 G N -1.078 107.878 108.800 0.261 0.000 2.939 48 G HA2 -0.023 3.937 3.960 0.000 0.000 0.210 48 G HA3 -0.023 3.937 3.960 0.000 0.000 0.210 48 G C 0.725 175.738 174.900 0.189 0.000 1.160 48 G CA 0.545 45.794 45.100 0.250 0.000 0.770 48 G HN 0.374 nan 8.290 nan 0.000 0.543 49 T N -3.356 111.298 114.554 0.168 0.000 2.945 49 T HA 0.620 4.970 4.350 0.000 0.000 0.286 49 T C 1.509 176.291 174.700 0.137 0.000 1.025 49 T CA 0.175 62.353 62.100 0.131 0.000 1.039 49 T CB 1.980 70.911 68.868 0.105 0.000 1.068 49 T HN 0.116 nan 8.240 nan 0.000 0.497 50 A N 1.034 123.925 122.820 0.119 0.000 2.125 50 A HA 0.176 4.496 4.320 0.000 0.000 0.219 50 A C 2.288 179.990 177.584 0.196 0.000 1.156 50 A CA 1.489 53.612 52.037 0.144 0.000 0.671 50 A CB -1.462 17.637 19.000 0.166 0.000 0.794 50 A HN 1.139 nan 8.150 nan 0.000 0.459 51 G N -0.199 108.694 108.800 0.155 0.000 2.509 51 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 51 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 51 G C 1.546 176.534 174.900 0.146 0.000 1.124 51 G CA 1.269 46.453 45.100 0.140 0.000 0.776 51 G HN 0.865 nan 8.290 nan 0.000 0.547 52 S N -1.958 113.853 115.700 0.184 0.000 2.575 52 S HA 0.194 4.664 4.470 0.000 0.000 0.215 52 S C 0.514 175.317 174.600 0.337 0.000 0.966 52 S CA -0.365 57.967 58.200 0.219 0.000 0.911 52 S CB -0.165 63.193 63.200 0.263 0.000 0.780 52 S HN 0.146 nan 8.310 nan 0.000 0.514 53 c N 2.477 121.268 118.600 0.318 0.000 2.335 53 c HA 0.632 5.202 4.570 0.000 0.000 0.318 53 c C -0.477 173.882 174.090 0.448 0.000 1.150 53 c CA -1.020 55.533 56.329 0.373 0.000 1.466 53 c CB -0.940 41.703 42.510 0.222 0.000 2.024 53 c HN 0.630 nan 8.230 nan 0.000 0.429 54 L N 6.751 128.259 121.223 0.475 0.000 2.295 54 L HA 0.504 4.844 4.340 0.000 0.000 0.285 54 L C 1.451 178.593 176.870 0.453 0.000 1.035 54 L CA -0.457 54.642 54.840 0.431 0.000 0.806 54 L CB 1.312 43.652 42.059 0.468 0.000 1.214 54 L HN 0.703 nan 8.230 nan 0.000 0.426 55 R N 1.495 122.163 120.500 0.280 0.000 2.120 55 R HA -0.050 4.290 4.340 0.000 0.000 0.234 55 R C -0.070 176.448 176.300 0.364 0.000 1.123 55 R CA 1.045 57.289 56.100 0.240 0.000 0.975 55 R CB -0.079 30.252 30.300 0.053 0.000 0.866 55 R HN 0.509 nan 8.270 nan 0.000 0.446 56 K N 0.569 121.184 120.400 0.359 0.000 2.292 56 K HA 0.217 4.537 4.320 0.000 0.000 0.257 56 K C -1.146 175.638 176.600 0.307 0.000 0.940 56 K CA -0.653 55.832 56.287 0.331 0.000 0.811 56 K CB 1.889 34.496 32.500 0.179 0.000 1.120 56 K HN -0.166 nan 8.250 nan 0.000 0.428 57 F N 1.293 121.171 119.950 -0.119 0.000 2.378 57 F HA 0.574 5.101 4.527 0.000 0.000 0.325 57 F C -0.140 175.499 175.800 -0.269 0.000 1.097 57 F CA 0.059 57.770 58.000 -0.482 0.000 1.079 57 F CB 1.568 39.781 39.000 -1.310 0.000 1.240 57 F HN 0.466 nan 8.300 nan 0.000 0.519 58 S N 1.331 116.122 115.700 -1.516 0.000 2.606 58 S HA 0.180 4.650 4.470 0.000 0.000 0.290 58 S C 0.241 174.241 174.600 -1.001 0.000 1.103 58 S CA -0.109 57.545 58.200 -0.910 0.000 0.870 58 S CB 0.614 63.673 63.200 -0.234 0.000 1.077 58 S HN 1.012 nan 8.310 nan 0.000 0.448 59 T N 0.911 115.119 114.554 -0.577 0.000 3.007 59 T HA 0.109 4.459 4.350 0.000 0.000 0.270 59 T C 0.643 175.231 174.700 -0.186 0.000 1.107 59 T CA 0.961 62.891 62.100 -0.285 0.000 1.118 59 T CB -0.249 68.533 68.868 -0.142 0.000 0.889 59 T HN 0.442 nan 8.240 nan 0.000 0.506 60 M N 2.643 122.118 119.600 -0.208 0.000 1.949 60 M HA 0.393 4.873 4.480 0.000 0.000 0.234 60 M C -2.617 173.640 176.300 -0.073 0.000 0.855 60 M CA -3.159 51.966 55.300 -0.291 0.000 0.800 60 M CB 1.945 34.240 32.600 -0.508 0.000 1.697 60 M HN -0.220 nan 8.290 nan 0.000 0.357 61 P HA 0.129 nan 4.420 nan 0.000 0.245 61 P C -0.543 176.943 177.300 0.310 0.000 1.212 61 P CA 0.489 63.714 63.100 0.207 0.000 0.774 61 P CB -0.332 31.543 31.700 0.290 0.000 0.999 62 F N 0.005 120.090 119.950 0.225 0.000 2.675 62 F HA 0.736 5.263 4.527 0.000 0.000 0.324 62 F C -1.285 174.704 175.800 0.315 0.000 1.106 62 F CA -1.929 56.201 58.000 0.217 0.000 0.970 62 F CB 0.493 39.588 39.000 0.157 0.000 1.385 62 F HN -0.289 nan 8.300 nan 0.000 0.489 63 L N 0.209 121.715 121.223 0.471 0.000 2.403 63 L HA 0.911 5.251 4.340 0.000 0.000 0.253 63 L C -1.254 175.856 176.870 0.400 0.000 1.045 63 L CA -1.359 53.687 54.840 0.344 0.000 0.845 63 L CB 1.702 43.909 42.059 0.246 0.000 1.447 63 L HN 0.868 nan 8.230 nan 0.000 0.411 64 F N -1.634 118.440 119.950 0.206 0.000 2.588 64 F HA 0.941 5.468 4.527 0.000 0.000 0.314 64 F C -0.869 174.990 175.800 0.099 0.000 1.069 64 F CA -1.249 56.842 58.000 0.152 0.000 0.931 64 F CB 1.424 40.514 39.000 0.150 0.000 1.260 64 F HN 0.687 nan 8.300 nan 0.000 0.465 65 c N 2.512 121.280 118.600 0.279 0.000 2.634 65 c HA 0.706 5.276 4.570 0.000 0.000 0.313 65 c C -0.383 173.836 174.090 0.215 0.000 1.198 65 c CA -0.694 55.728 56.329 0.154 0.000 1.605 65 c CB 1.342 43.901 42.510 0.083 0.000 2.196 65 c HN 0.993 nan 8.230 nan 0.000 0.486 66 N N 0.447 119.242 118.700 0.158 0.000 2.563 66 N HA 0.492 5.232 4.740 0.000 0.000 0.288 66 N C 0.389 175.945 175.510 0.076 0.000 1.246 66 N CA -1.174 51.955 53.050 0.133 0.000 0.946 66 N CB 0.229 38.799 38.487 0.138 0.000 1.213 66 N HN 0.742 nan 8.380 nan 0.000 0.578 67 I N -3.926 116.679 120.570 0.059 0.000 3.334 67 I HA 0.141 4.311 4.170 0.000 0.000 0.282 67 I C 0.047 176.183 176.117 0.032 0.000 1.313 67 I CA 0.570 61.894 61.300 0.039 0.000 1.396 67 I CB -0.472 37.545 38.000 0.030 0.000 1.054 67 I HN 0.258 nan 8.210 nan 0.000 0.495 68 N N 2.222 120.944 118.700 0.037 0.000 2.314 68 N HA 0.013 4.753 4.740 0.000 0.000 0.200 68 N C -0.180 175.344 175.510 0.022 0.000 1.135 68 N CA 0.137 53.203 53.050 0.027 0.000 0.835 68 N CB -0.231 38.273 38.487 0.029 0.000 0.989 68 N HN 0.416 nan 8.380 nan 0.000 0.478 69 N N -0.073 118.642 118.700 0.025 0.000 2.780 69 N HA -0.139 4.601 4.740 0.000 0.000 0.248 69 N C -1.128 174.388 175.510 0.010 0.000 1.102 69 N CA 0.408 53.468 53.050 0.017 0.000 0.697 69 N CB -1.388 37.106 38.487 0.011 0.000 1.028 69 N HN -0.005 nan 8.380 nan 0.000 0.554 70 V N 0.534 120.456 119.914 0.014 0.000 2.604 70 V HA 0.488 4.608 4.120 0.000 0.000 0.305 70 V C 0.398 176.477 176.094 -0.025 0.000 1.043 70 V CA -0.602 61.695 62.300 -0.005 0.000 0.888 70 V CB 2.453 34.278 31.823 0.002 0.000 0.995 70 V HN 0.288 nan 8.190 nan 0.000 0.429 71 c N 3.860 122.420 118.600 -0.067 0.000 2.561 71 c HA 0.600 5.171 4.570 0.000 0.000 0.319 71 c C -0.130 173.820 174.090 -0.234 0.000 1.198 71 c CA -0.981 55.265 56.329 -0.138 0.000 1.665 71 c CB 1.393 43.857 42.510 -0.076 0.000 2.258 71 c HN 0.849 nan 8.230 nan 0.000 0.493 72 N N 1.221 119.613 118.700 -0.513 0.000 2.314 72 N HA 0.500 5.240 4.740 0.000 0.000 0.294 72 N C -1.565 173.706 175.510 -0.399 0.000 1.029 72 N CA -0.273 52.472 53.050 -0.508 0.000 0.845 72 N CB 2.061 40.116 38.487 -0.719 0.000 1.321 72 N HN 0.686 nan 8.380 nan 0.000 0.481 73 F N 2.022 121.799 119.950 -0.289 0.000 2.467 73 F HA 0.498 5.025 4.527 0.000 0.000 0.336 73 F C 0.716 176.418 175.800 -0.163 0.000 1.123 73 F CA -0.588 57.288 58.000 -0.206 0.000 0.964 73 F CB 1.020 39.932 39.000 -0.147 0.000 1.136 73 F HN 0.694 nan 8.300 nan 0.000 0.447 74 A N 3.623 125.875 122.820 -0.947 0.000 2.783 74 A HA -0.230 4.090 4.320 0.000 0.000 0.292 74 A C 0.660 178.019 177.584 -0.375 0.000 1.495 74 A CA 1.265 52.826 52.037 -0.794 0.000 0.787 74 A CB -2.275 16.051 19.000 -1.123 0.000 1.017 74 A HN 0.776 nan 8.150 nan 0.000 0.516 75 S N -1.776 113.791 115.700 -0.222 0.000 2.651 75 S HA 0.414 4.884 4.470 0.000 0.000 0.246 75 S C 0.666 175.267 174.600 0.002 0.000 1.039 75 S CA 0.345 58.481 58.200 -0.105 0.000 1.013 75 S CB 0.329 63.468 63.200 -0.100 0.000 0.861 75 S HN 0.787 nan 8.310 nan 0.000 0.485 76 R N 1.167 121.679 120.500 0.019 0.000 2.841 76 R HA 0.390 4.730 4.340 0.000 0.000 0.094 76 R C -1.020 175.262 176.300 -0.031 0.000 0.721 76 R CA -0.355 55.779 56.100 0.057 0.000 0.544 76 R CB 0.335 30.745 30.300 0.183 0.000 0.458 76 R HN 0.142 nan 8.270 nan 0.000 0.334 77 N N 0.741 119.421 118.700 -0.033 0.000 2.636 77 N HA 0.179 4.919 4.740 0.000 0.000 0.287 77 N C -1.789 173.635 175.510 -0.144 0.000 1.817 77 N CA -0.183 52.792 53.050 -0.126 0.000 0.842 77 N CB 0.829 39.251 38.487 -0.109 0.000 1.353 77 N HN 0.224 nan 8.380 nan 0.000 0.500 78 D N 0.144 120.492 120.400 -0.086 0.000 2.387 78 D HA 0.325 4.965 4.640 0.000 0.000 0.255 78 D C -0.513 175.778 176.300 -0.015 0.000 1.081 78 D CA 0.311 54.364 54.000 0.087 0.000 0.994 78 D CB 1.035 41.989 40.800 0.257 0.000 1.127 78 D HN 0.100 nan 8.370 nan 0.000 0.513 79 Y N -0.737 119.647 120.300 0.139 0.000 2.598 79 Y HA 0.518 5.069 4.550 0.000 0.000 0.340 79 Y C 0.324 176.221 175.900 -0.004 0.000 1.038 79 Y CA -1.073 57.007 58.100 -0.034 0.000 1.100 79 Y CB 1.637 40.006 38.460 -0.152 0.000 1.281 79 Y HN 0.227 nan 8.280 nan 0.000 0.488 80 S N -0.165 115.487 115.700 -0.080 0.000 2.540 80 S HA 0.761 5.231 4.470 0.000 0.000 0.275 80 S C -1.951 172.418 174.600 -0.385 0.000 1.123 80 S CA -0.873 57.270 58.200 -0.096 0.000 0.907 80 S CB 1.048 64.319 63.200 0.118 0.000 1.081 80 S HN 0.506 nan 8.310 nan 0.000 0.476 81 Y N 0.453 120.484 120.300 -0.448 0.000 2.425 81 Y HA 0.705 5.255 4.550 0.000 0.000 0.344 81 Y C -1.050 174.634 175.900 -0.361 0.000 0.969 81 Y CA -0.585 57.343 58.100 -0.287 0.000 1.052 81 Y CB 1.614 39.721 38.460 -0.589 0.000 1.215 81 Y HN 0.792 nan 8.280 nan 0.000 0.451 82 W N 3.088 124.536 121.300 0.247 0.000 2.936 82 W HA 0.643 5.303 4.660 0.000 0.000 0.338 82 W C -1.180 175.487 176.519 0.246 0.000 1.121 82 W CA -0.993 56.496 57.345 0.240 0.000 1.209 82 W CB 0.995 30.629 29.460 0.289 0.000 1.420 82 W HN 0.230 nan 8.180 nan 0.000 0.516 83 L N 3.028 124.490 121.223 0.398 0.000 2.485 83 L HA 0.204 4.544 4.340 0.000 0.000 0.275 83 L C 0.936 177.992 176.870 0.310 0.000 1.207 83 L CA 0.422 55.432 54.840 0.284 0.000 0.855 83 L CB 0.306 42.444 42.059 0.132 0.000 1.114 83 L HN 0.627 nan 8.230 nan 0.000 0.485 84 S N 0.371 116.229 115.700 0.263 0.000 2.739 84 S HA 0.705 5.175 4.470 0.000 0.000 0.306 84 S C -0.185 174.527 174.600 0.186 0.000 1.115 84 S CA -0.531 57.822 58.200 0.254 0.000 0.985 84 S CB 1.950 65.348 63.200 0.331 0.000 1.133 84 S HN 0.677 nan 8.310 nan 0.000 0.541 85 T N -2.246 112.406 114.554 0.163 0.000 2.893 85 T HA 0.578 4.929 4.350 0.000 0.000 0.279 85 T C -2.132 172.599 174.700 0.052 0.000 0.991 85 T CA -1.754 60.388 62.100 0.071 0.000 0.950 85 T CB 0.614 69.482 68.868 0.000 0.000 1.223 85 T HN 0.505 nan 8.240 nan 0.000 0.585 86 P HA 0.191 nan 4.420 nan 0.000 0.253 86 P C 0.108 177.367 177.300 -0.068 0.000 1.260 86 P CA 0.013 63.094 63.100 -0.031 0.000 0.800 86 P CB -0.088 31.589 31.700 -0.038 0.000 1.162 87 E N 3.412 123.534 120.200 -0.130 0.000 2.558 87 E HA 0.049 4.399 4.350 0.000 0.000 0.255 87 E C -1.839 174.694 176.600 -0.111 0.000 0.968 87 E CA -1.587 54.642 56.400 -0.284 0.000 0.939 87 E CB -0.006 29.228 29.700 -0.775 0.000 0.921 87 E HN 0.242 nan 8.360 nan 0.000 0.477 88 P HA 0.069 nan 4.420 nan 0.000 0.277 88 P C -0.412 177.015 177.300 0.212 0.000 1.240 88 P CA -0.321 62.800 63.100 0.034 0.000 0.798 88 P CB 0.731 32.422 31.700 -0.015 0.000 0.979 89 M N 2.095 121.805 119.600 0.184 0.000 2.250 89 M HA 0.159 4.639 4.480 0.000 0.000 0.325 89 M C -1.804 174.585 176.300 0.149 0.000 1.084 89 M CA -1.044 54.386 55.300 0.216 0.000 1.161 89 M CB -0.645 32.002 32.600 0.080 0.000 1.481 89 M HN 0.254 nan 8.290 nan 0.000 0.449 90 P HA 0.049 nan 4.420 nan 0.000 0.269 90 P C 0.543 177.869 177.300 0.043 0.000 1.215 90 P CA -0.197 62.957 63.100 0.090 0.000 0.780 90 P CB 0.484 32.228 31.700 0.074 0.000 0.898 91 M N 0.979 120.597 119.600 0.029 0.000 2.267 91 M HA -0.131 4.349 4.480 0.000 0.000 0.263 91 M C 1.711 178.016 176.300 0.008 0.000 1.063 91 M CA 1.909 57.217 55.300 0.013 0.000 1.090 91 M CB -1.812 30.794 32.600 0.009 0.000 1.392 91 M HN 0.433 nan 8.290 nan 0.000 0.422 92 S N -0.734 114.972 115.700 0.009 0.000 2.481 92 S HA -0.029 4.441 4.470 0.000 0.000 0.231 92 S C 1.354 175.951 174.600 -0.005 0.000 0.996 92 S CA 0.644 58.845 58.200 0.002 0.000 0.942 92 S CB -0.408 62.793 63.200 0.003 0.000 0.768 92 S HN 0.594 nan 8.310 nan 0.000 0.520 93 M N -0.748 118.847 119.600 -0.007 0.000 2.872 93 M HA -0.207 4.273 4.480 0.000 0.000 0.183 93 M C 0.412 176.685 176.300 -0.045 0.000 0.631 93 M CA 0.578 55.862 55.300 -0.025 0.000 0.672 93 M CB -2.286 30.300 32.600 -0.024 0.000 2.432 93 M HN 0.589 nan 8.290 nan 0.000 0.376 94 A N 0.004 122.805 122.820 -0.033 0.000 2.286 94 A HA 0.724 5.044 4.320 0.000 0.000 0.286 94 A C -2.145 175.405 177.584 -0.055 0.000 1.097 94 A CA -1.149 50.868 52.037 -0.034 0.000 0.821 94 A CB 0.123 19.114 19.000 -0.015 0.000 1.076 94 A HN 0.085 nan 8.150 nan 0.000 0.490 95 P HA 0.151 nan 4.420 nan 0.000 0.265 95 P C -0.791 176.467 177.300 -0.070 0.000 1.187 95 P CA 0.536 63.609 63.100 -0.045 0.000 0.766 95 P CB 0.229 31.946 31.700 0.028 0.000 0.820 96 I N 1.778 122.267 120.570 -0.135 0.000 2.440 96 I HA 0.438 4.608 4.170 0.000 0.000 0.294 96 I C 0.855 176.918 176.117 -0.091 0.000 0.995 96 I CA -0.088 61.123 61.300 -0.149 0.000 1.306 96 I CB 1.338 39.127 38.000 -0.353 0.000 1.407 96 I HN 0.360 nan 8.210 nan 0.000 0.501 97 T N 1.199 115.724 114.554 -0.049 0.000 2.864 97 T HA 0.751 5.101 4.350 0.000 0.000 0.299 97 T C 0.180 174.872 174.700 -0.014 0.000 1.166 97 T CA -0.166 61.918 62.100 -0.027 0.000 1.007 97 T CB 1.535 70.393 68.868 -0.017 0.000 1.219 97 T HN 1.192 nan 8.240 nan 0.000 0.506 98 G N 1.487 110.283 108.800 -0.008 0.000 2.574 98 G HA2 -0.269 3.691 3.960 0.000 0.000 0.282 98 G HA3 -0.269 3.691 3.960 0.000 0.000 0.282 98 G C 0.711 175.604 174.900 -0.012 0.000 1.257 98 G CA 0.601 45.698 45.100 -0.004 0.000 0.956 98 G HN 0.870 nan 8.290 nan 0.000 0.560 99 E N 1.063 121.257 120.200 -0.010 0.000 2.267 99 E HA -0.113 4.237 4.350 0.000 0.000 0.197 99 E C 2.388 178.984 176.600 -0.006 0.000 0.998 99 E CA 1.105 57.493 56.400 -0.019 0.000 0.830 99 E CB -0.321 29.372 29.700 -0.011 0.000 0.751 99 E HN 0.471 nan 8.360 nan 0.000 0.491 100 N N 0.659 119.371 118.700 0.020 0.000 2.443 100 N HA -0.119 4.622 4.740 0.000 0.000 0.184 100 N C 1.873 177.478 175.510 0.158 0.000 1.037 100 N CA 0.604 53.702 53.050 0.079 0.000 0.896 100 N CB -0.108 38.425 38.487 0.077 0.000 0.959 100 N HN 0.321 nan 8.380 nan 0.000 0.442 101 I N 0.670 121.265 120.570 0.042 0.000 2.439 101 I HA -0.181 3.989 4.170 0.000 0.000 0.251 101 I C 2.523 178.625 176.117 -0.025 0.000 1.139 101 I CA 0.414 61.715 61.300 0.002 0.000 1.438 101 I CB -0.127 37.785 38.000 -0.147 0.000 1.085 101 I HN 0.018 nan 8.210 nan 0.000 0.427 102 R N 1.988 122.409 120.500 -0.131 0.000 2.134 102 R HA -0.202 4.138 4.340 0.000 0.000 0.248 102 R C -0.705 175.531 176.300 -0.107 0.000 1.143 102 R CA 2.204 58.192 56.100 -0.187 0.000 0.957 102 R CB -1.519 28.710 30.300 -0.118 0.000 0.867 102 R HN 0.202 nan 8.270 nan 0.000 0.441 103 P HA -0.077 nan 4.420 nan 0.000 0.225 103 P C 0.266 177.396 177.300 -0.284 0.000 1.148 103 P CA 1.144 64.121 63.100 -0.206 0.000 0.779 103 P CB 0.016 31.525 31.700 -0.318 0.000 0.780 104 F N -1.761 118.135 119.950 -0.090 0.000 2.698 104 F HA 0.155 4.682 4.527 0.000 0.000 0.295 104 F C 1.045 176.817 175.800 -0.047 0.000 1.124 104 F CA -0.099 57.874 58.000 -0.046 0.000 1.426 104 F CB -0.451 38.518 39.000 -0.051 0.000 1.120 104 F HN -0.256 nan 8.300 nan 0.000 0.583 105 I N -0.381 120.204 120.570 0.026 0.000 2.365 105 I HA 0.129 4.299 4.170 0.000 0.000 0.291 105 I C 0.697 176.901 176.117 0.144 0.000 1.004 105 I CA -0.305 61.010 61.300 0.026 0.000 1.311 105 I CB 1.100 38.917 38.000 -0.305 0.000 1.401 105 I HN -0.185 nan 8.210 nan 0.000 0.491 106 S N 5.928 121.765 115.700 0.228 0.000 2.585 106 S HA 0.387 4.858 4.470 0.000 0.000 0.273 106 S C 0.216 174.974 174.600 0.264 0.000 1.339 106 S CA -0.548 57.785 58.200 0.221 0.000 1.028 106 S CB 0.383 63.723 63.200 0.235 0.000 0.906 106 S HN 0.421 nan 8.310 nan 0.000 0.528 107 R N 1.052 121.649 120.500 0.161 0.000 2.674 107 R HA 0.659 4.999 4.340 0.000 0.000 0.266 107 R C -0.273 176.104 176.300 0.128 0.000 1.016 107 R CA -0.517 55.633 56.100 0.084 0.000 1.062 107 R CB 0.730 31.014 30.300 -0.027 0.000 1.142 107 R HN 0.896 nan 8.270 nan 0.000 0.517 108 c N -2.004 116.645 118.600 0.082 0.000 3.241 108 c HA 0.957 5.527 4.570 0.000 0.000 0.312 108 c C -0.685 173.375 174.090 -0.049 0.000 1.350 108 c CA -1.233 55.078 56.329 -0.031 0.000 1.415 108 c CB 1.487 43.960 42.510 -0.061 0.000 1.770 108 c HN 0.830 nan 8.230 nan 0.000 0.466 109 A N 0.637 123.335 122.820 -0.203 0.000 2.398 109 A HA 0.774 5.094 4.320 0.000 0.000 0.301 109 A C -1.186 176.165 177.584 -0.388 0.000 1.041 109 A CA -0.401 51.430 52.037 -0.343 0.000 0.711 109 A CB 1.266 20.101 19.000 -0.275 0.000 1.240 109 A HN 1.380 nan 8.150 nan 0.000 0.420 110 V N 1.692 121.261 119.914 -0.576 0.000 2.370 110 V HA 0.409 4.529 4.120 0.000 0.000 0.279 110 V C -0.229 175.672 176.094 -0.322 0.000 1.029 110 V CA -0.377 61.636 62.300 -0.478 0.000 0.870 110 V CB 0.594 31.935 31.823 -0.804 0.000 0.984 110 V HN 1.001 nan 8.190 nan 0.000 0.451 111 c N 3.661 122.171 118.600 -0.150 0.000 2.493 111 c HA 0.590 5.160 4.570 0.000 0.000 0.326 111 c C 0.164 174.248 174.090 -0.009 0.000 1.200 111 c CA -1.031 55.254 56.329 -0.074 0.000 1.739 111 c CB 1.288 43.784 42.510 -0.024 0.000 2.300 111 c HN 0.906 nan 8.230 nan 0.000 0.500 112 E N 1.055 121.259 120.200 0.007 0.000 2.197 112 E HA 0.608 4.958 4.350 0.000 0.000 0.281 112 E C -0.550 176.085 176.600 0.058 0.000 0.995 112 E CA -0.121 56.304 56.400 0.042 0.000 0.808 112 E CB 1.056 30.778 29.700 0.036 0.000 1.093 112 E HN 0.877 nan 8.360 nan 0.000 0.394 113 A N 4.774 127.651 122.820 0.095 0.000 2.355 113 A HA 0.498 4.818 4.320 0.000 0.000 0.324 113 A C -2.159 175.480 177.584 0.092 0.000 1.117 113 A CA -1.514 50.568 52.037 0.075 0.000 0.785 113 A CB 1.145 20.180 19.000 0.057 0.000 1.254 113 A HN 0.584 nan 8.150 nan 0.000 0.453 114 P HA 0.072 nan 4.420 nan 0.000 0.220 114 P C 0.375 177.646 177.300 -0.048 0.000 1.148 114 P CA 1.967 65.072 63.100 0.008 0.000 0.803 114 P CB 0.299 31.976 31.700 -0.039 0.000 0.782 115 A N -2.765 119.926 122.820 -0.216 0.000 2.534 115 A HA 0.599 4.920 4.320 0.000 0.000 0.300 115 A C -0.732 176.315 177.584 -0.894 0.000 1.223 115 A CA -0.583 51.068 52.037 -0.642 0.000 0.666 115 A CB 0.223 18.900 19.000 -0.539 0.000 1.316 115 A HN -0.268 nan 8.150 nan 0.000 0.468 116 M N 1.018 119.914 119.600 -1.174 0.000 2.250 116 M HA 0.252 4.732 4.480 0.000 0.000 0.337 116 M C -0.577 175.613 176.300 -0.183 0.000 1.161 116 M CA 0.621 55.532 55.300 -0.647 0.000 1.088 116 M CB 0.215 32.600 32.600 -0.357 0.000 1.639 116 M HN 0.407 nan 8.290 nan 0.000 0.447 117 V N 5.687 125.618 119.914 0.029 0.000 2.604 117 V HA 0.667 4.787 4.120 0.000 0.000 0.305 117 V C -0.036 176.128 176.094 0.118 0.000 1.043 117 V CA -0.734 61.626 62.300 0.098 0.000 0.888 117 V CB 1.946 33.784 31.823 0.025 0.000 0.995 117 V HN 1.002 nan 8.190 nan 0.000 0.429 118 M N 3.354 122.996 119.600 0.070 0.000 2.755 118 M HA 1.018 5.498 4.480 0.000 0.000 0.273 118 M C -1.235 174.958 176.300 -0.178 0.000 1.278 118 M CA -0.774 54.492 55.300 -0.057 0.000 0.819 118 M CB 2.371 34.889 32.600 -0.136 0.000 1.694 118 M HN 0.611 nan 8.290 nan 0.000 0.460 119 A N 1.070 123.777 122.820 -0.187 0.000 2.374 119 A HA 0.887 5.207 4.320 0.000 0.000 0.317 119 A C -0.821 176.572 177.584 -0.318 0.000 1.094 119 A CA -0.652 51.222 52.037 -0.272 0.000 0.765 119 A CB 1.716 20.590 19.000 -0.211 0.000 1.268 119 A HN 1.405 nan 8.150 nan 0.000 0.438 120 V N -0.313 119.358 119.914 -0.405 0.000 2.735 120 V HA 0.699 4.819 4.120 0.000 0.000 0.310 120 V C -0.787 175.040 176.094 -0.445 0.000 1.061 120 V CA -0.739 61.363 62.300 -0.330 0.000 0.913 120 V CB 1.663 33.331 31.823 -0.259 0.000 1.005 120 V HN 0.893 nan 8.190 nan 0.000 0.428 121 H N 2.554 121.599 119.070 -0.041 0.000 2.524 121 H HA 0.468 5.024 4.556 0.000 0.000 0.353 121 H C 0.677 175.995 175.328 -0.016 0.000 1.136 121 H CA 0.132 56.178 56.048 -0.005 0.000 1.193 121 H CB 2.455 32.233 29.762 0.027 0.000 1.558 121 H HN 0.895 nan 8.280 nan 0.000 0.515 122 S N 1.314 117.070 115.700 0.093 0.000 2.470 122 S HA -0.077 4.393 4.470 0.000 0.000 0.222 122 S C 0.658 175.287 174.600 0.049 0.000 1.024 122 S CA 0.088 58.312 58.200 0.040 0.000 0.931 122 S CB 0.208 63.412 63.200 0.007 0.000 0.791 122 S HN 0.736 nan 8.310 nan 0.000 0.513 123 Q N 1.141 120.990 119.800 0.081 0.000 2.494 123 Q HA -0.162 4.179 4.340 0.000 0.000 0.266 123 Q C 0.019 176.039 176.000 0.034 0.000 1.053 123 Q CA 1.040 56.879 55.803 0.060 0.000 1.029 123 Q CB -2.525 26.235 28.738 0.038 0.000 1.423 123 Q HN 0.924 nan 8.270 nan 0.000 0.516 124 T N -3.697 110.873 114.554 0.026 0.000 2.754 124 T HA 0.659 5.009 4.350 0.000 0.000 0.296 124 T C 0.775 175.467 174.700 -0.013 0.000 1.205 124 T CA -0.462 61.638 62.100 -0.001 0.000 1.009 124 T CB 1.014 69.875 68.868 -0.012 0.000 1.368 124 T HN 0.320 nan 8.240 nan 0.000 0.509 125 I N -1.755 118.791 120.570 -0.040 0.000 3.564 125 I HA 0.225 4.395 4.170 0.000 0.000 0.294 125 I C 0.163 176.245 176.117 -0.058 0.000 1.289 125 I CA -0.193 61.073 61.300 -0.058 0.000 1.325 125 I CB -0.241 37.705 38.000 -0.089 0.000 1.039 125 I HN 0.314 nan 8.210 nan 0.000 0.474 126 Q N 1.979 121.751 119.800 -0.046 0.000 2.230 126 Q HA 0.499 4.839 4.340 0.000 0.000 0.248 126 Q C -0.266 175.704 176.000 -0.050 0.000 0.915 126 Q CA -0.679 55.097 55.803 -0.045 0.000 0.900 126 Q CB 2.697 31.414 28.738 -0.035 0.000 1.229 126 Q HN 0.339 nan 8.270 nan 0.000 0.439 127 I N 4.811 125.348 120.570 -0.055 0.000 2.533 127 I HA 0.069 4.239 4.170 0.000 0.000 0.284 127 I C -1.705 174.381 176.117 -0.051 0.000 1.109 127 I CA -1.466 59.798 61.300 -0.060 0.000 1.412 127 I CB 0.567 38.534 38.000 -0.055 0.000 1.396 127 I HN 0.228 nan 8.210 nan 0.000 0.543 128 P HA 0.109 nan 4.420 nan 0.000 0.275 128 P C -1.044 176.212 177.300 -0.074 0.000 1.227 128 P CA -0.408 62.654 63.100 -0.064 0.000 0.781 128 P CB 0.755 32.410 31.700 -0.075 0.000 0.906 129 Q N 0.795 120.555 119.800 -0.066 0.000 2.354 129 Q HA 0.214 4.554 4.340 0.000 0.000 0.244 129 Q C -0.059 175.886 176.000 -0.092 0.000 0.969 129 Q CA -0.336 55.430 55.803 -0.062 0.000 0.885 129 Q CB 0.722 29.434 28.738 -0.044 0.000 1.241 129 Q HN 0.513 nan 8.270 nan 0.000 0.461 130 c N 3.220 121.774 118.600 -0.077 0.000 2.676 130 c HA 0.191 4.761 4.570 0.000 0.000 0.416 130 c C -1.733 172.288 174.090 -0.116 0.000 1.299 130 c CA -0.965 55.302 56.329 -0.103 0.000 2.048 130 c CB -0.639 41.867 42.510 -0.006 0.000 2.713 130 c HN 0.646 nan 8.230 nan 0.000 0.624 131 P HA 0.073 nan 4.420 nan 0.000 0.268 131 P C -0.279 177.037 177.300 0.028 0.000 1.208 131 P CA 0.312 63.262 63.100 -0.250 0.000 0.777 131 P CB 0.214 31.513 31.700 -0.669 0.000 0.875 132 T N 1.981 116.575 114.554 0.066 0.000 2.871 132 T HA 0.318 4.668 4.350 0.000 0.000 0.296 132 T C 1.347 176.191 174.700 0.240 0.000 0.998 132 T CA 1.358 63.529 62.100 0.118 0.000 1.162 132 T CB -0.454 68.454 68.868 0.067 0.000 0.947 132 T HN 0.822 nan 8.240 nan 0.000 0.536 133 G N 2.273 111.184 108.800 0.184 0.000 2.176 133 G HA2 -0.181 3.779 3.960 0.000 0.000 0.232 133 G HA3 -0.181 3.779 3.960 0.000 0.000 0.232 133 G C -0.286 174.654 174.900 0.066 0.000 0.986 133 G CA -0.678 44.489 45.100 0.112 0.000 0.643 133 G HN 0.628 nan 8.290 nan 0.000 0.522 134 W N 1.580 122.846 121.300 -0.057 0.000 2.627 134 W HA 0.724 5.384 4.660 0.000 0.000 0.339 134 W C 0.643 177.122 176.519 -0.066 0.000 1.058 134 W CA -0.277 57.025 57.345 -0.072 0.000 1.223 134 W CB 1.632 31.041 29.460 -0.085 0.000 1.389 134 W HN 0.510 nan 8.180 nan 0.000 0.541 135 S N 0.473 116.249 115.700 0.126 0.000 2.608 135 S HA 0.635 5.105 4.470 0.000 0.000 0.291 135 S C -0.205 174.427 174.600 0.054 0.000 1.146 135 S CA -0.843 57.393 58.200 0.061 0.000 1.043 135 S CB 1.681 64.888 63.200 0.012 0.000 1.037 135 S HN 0.394 nan 8.310 nan 0.000 0.520 136 S N 1.079 116.796 115.700 0.028 0.000 2.545 136 S HA 0.418 4.888 4.470 0.000 0.000 0.275 136 S C 0.548 175.155 174.600 0.012 0.000 1.299 136 S CA -0.819 57.383 58.200 0.002 0.000 1.048 136 S CB -0.198 63.008 63.200 0.010 0.000 0.938 136 S HN 0.716 nan 8.310 nan 0.000 0.496 137 L N 2.765 123.970 121.223 -0.030 0.000 2.547 137 L HA 0.452 4.792 4.340 0.000 0.000 0.218 137 L C -0.027 177.002 176.870 0.264 0.000 1.048 137 L CA -0.189 54.687 54.840 0.060 0.000 0.859 137 L CB 0.196 42.217 42.059 -0.062 0.000 1.128 137 L HN 0.871 nan 8.230 nan 0.000 0.483 138 W N 0.330 121.652 121.300 0.037 0.000 3.002 138 W HA 0.523 5.183 4.660 0.000 0.000 0.346 138 W C -1.995 174.542 176.519 0.030 0.000 1.158 138 W CA -1.551 55.817 57.345 0.039 0.000 1.150 138 W CB 0.219 29.713 29.460 0.057 0.000 1.446 138 W HN -0.159 nan 8.180 nan 0.000 0.564 139 I N 0.902 121.719 120.570 0.411 0.000 3.002 139 I HA 1.054 5.224 4.170 0.000 0.000 0.310 139 I C 0.120 176.440 176.117 0.338 0.000 1.087 139 I CA -0.572 60.869 61.300 0.235 0.000 1.017 139 I CB 1.075 39.126 38.000 0.084 0.000 1.226 139 I HN 1.268 nan 8.210 nan 0.000 0.443 140 G N 2.321 111.231 108.800 0.184 0.000 2.510 140 G HA2 0.472 4.432 3.960 0.000 0.000 0.277 140 G HA3 0.472 4.432 3.960 0.000 0.000 0.277 140 G C -2.335 172.558 174.900 -0.011 0.000 1.223 140 G CA -0.533 44.699 45.100 0.219 0.000 0.887 140 G HN 0.582 nan 8.290 nan 0.000 0.485 141 Y N 0.473 121.007 120.300 0.390 0.000 2.429 141 Y HA 0.596 5.146 4.550 0.000 0.000 0.342 141 Y C 0.577 176.873 175.900 0.659 0.000 1.004 141 Y CA -0.799 57.580 58.100 0.465 0.000 1.075 141 Y CB 2.411 41.139 38.460 0.447 0.000 1.214 141 Y HN 0.284 nan 8.280 nan 0.000 0.455 142 S N 3.660 119.816 115.700 0.759 0.000 2.519 142 S HA 0.077 4.547 4.470 0.000 0.000 0.320 142 S C -0.781 174.243 174.600 0.707 0.000 1.179 142 S CA -0.148 58.459 58.200 0.678 0.000 1.173 142 S CB -0.915 62.553 63.200 0.446 0.000 1.224 142 S HN 0.403 nan 8.310 nan 0.000 0.542 143 F N 4.326 124.458 119.950 0.304 0.000 2.405 143 F HA 0.438 4.965 4.527 0.000 0.000 0.355 143 F C 0.621 176.348 175.800 -0.122 0.000 1.121 143 F CA -0.759 57.118 58.000 -0.204 0.000 1.112 143 F CB 0.987 39.822 39.000 -0.275 0.000 1.126 143 F HN 0.285 nan 8.300 nan 0.000 0.481 144 V N 7.096 126.735 119.914 -0.457 0.000 3.013 144 V HA 0.303 4.423 4.120 0.000 0.000 0.238 144 V C 0.238 175.967 176.094 -0.608 0.000 1.161 144 V CA 1.187 63.233 62.300 -0.423 0.000 1.170 144 V CB 0.348 32.037 31.823 -0.223 0.000 0.917 144 V HN 0.775 nan 8.190 nan 0.000 0.478 145 M N 0.102 119.300 119.600 -0.669 0.000 3.008 145 M HA 0.487 4.967 4.480 0.000 0.000 0.271 145 M C -1.792 174.272 176.300 -0.393 0.000 1.265 145 M CA -0.582 54.304 55.300 -0.690 0.000 0.817 145 M CB 1.788 33.992 32.600 -0.660 0.000 1.638 145 M HN 0.372 nan 8.290 nan 0.000 0.479 146 H N -0.994 117.897 119.070 -0.299 0.000 3.042 146 H HA 0.793 5.349 4.556 0.000 0.000 0.346 146 H C -1.807 173.455 175.328 -0.110 0.000 1.294 146 H CA -0.335 55.717 56.048 0.006 0.000 1.141 146 H CB 1.763 31.396 29.762 -0.215 0.000 1.872 146 H HN 0.990 nan 8.280 nan 0.000 0.541 147 T N -1.461 113.271 114.554 0.297 0.000 2.894 147 T HA 0.602 4.952 4.350 0.000 0.000 0.309 147 T C -0.366 174.482 174.700 0.246 0.000 1.208 147 T CA -0.358 61.813 62.100 0.118 0.000 1.016 147 T CB 2.622 71.569 68.868 0.131 0.000 1.192 147 T HN 0.709 nan 8.240 nan 0.000 0.491 148 S N 0.002 115.776 115.700 0.125 0.000 4.143 148 S HA 0.749 5.219 4.470 0.000 0.000 0.215 148 S C -0.129 174.507 174.600 0.059 0.000 1.163 148 S CA 0.065 58.375 58.200 0.184 0.000 1.458 148 S CB -0.145 63.285 63.200 0.384 0.000 1.636 148 S HN 1.508 nan 8.310 nan 0.000 0.716 149 A N 0.563 123.424 122.820 0.067 0.000 2.567 149 A HA 0.439 4.760 4.320 0.000 0.000 0.240 149 A C 1.408 178.953 177.584 -0.065 0.000 1.053 149 A CA 0.958 52.973 52.037 -0.037 0.000 0.755 149 A CB -1.518 17.372 19.000 -0.183 0.000 0.978 149 A HN 2.082 nan 8.150 nan 0.000 0.507 150 G N 1.279 110.059 108.800 -0.032 0.000 2.180 150 G HA2 0.073 4.033 3.960 0.000 0.000 0.263 150 G HA3 0.073 4.033 3.960 0.000 0.000 0.263 150 G C 1.133 176.011 174.900 -0.035 0.000 0.989 150 G CA 1.242 46.326 45.100 -0.026 0.000 0.692 150 G HN 2.735 nan 8.290 nan 0.000 0.526 151 A N -2.164 120.632 122.820 -0.040 0.000 2.847 151 A HA -0.165 4.155 4.320 0.000 0.000 0.263 151 A C 0.748 178.289 177.584 -0.072 0.000 1.391 151 A CA 2.326 54.338 52.037 -0.041 0.000 0.866 151 A CB -1.346 17.640 19.000 -0.023 0.000 1.057 151 A HN 0.981 nan 8.150 nan 0.000 0.673 152 E N -0.780 119.371 120.200 -0.081 0.000 2.314 152 E HA 0.645 4.995 4.350 0.000 0.000 0.262 152 E C 0.758 177.231 176.600 -0.211 0.000 1.093 152 E CA 0.687 57.016 56.400 -0.119 0.000 0.908 152 E CB 1.480 31.139 29.700 -0.067 0.000 1.091 152 E HN 1.296 nan 8.360 nan 0.000 0.425 153 G N -0.266 108.303 108.800 -0.385 0.000 2.335 153 G HA2 0.394 4.354 3.960 0.000 0.000 0.291 153 G HA3 0.394 4.354 3.960 0.000 0.000 0.291 153 G C -1.065 173.291 174.900 -0.906 0.000 1.261 153 G CA 0.126 44.726 45.100 -0.834 0.000 0.871 153 G HN 0.671 nan 8.290 nan 0.000 0.491 154 S N -2.296 112.660 115.700 -1.240 0.000 2.757 154 S HA 0.954 5.424 4.470 0.000 0.000 0.285 154 S C -0.080 173.867 174.600 -1.089 0.000 1.196 154 S CA 0.365 58.028 58.200 -0.895 0.000 0.856 154 S CB 1.387 64.219 63.200 -0.612 0.000 1.212 154 S HN 2.460 nan 8.310 nan 0.000 0.516 155 G N -0.552 107.864 108.800 -0.640 0.000 2.749 155 G HA2 0.624 4.585 3.960 0.000 0.000 0.300 155 G HA3 0.624 4.585 3.960 0.000 0.000 0.300 155 G C -2.172 172.530 174.900 -0.331 0.000 1.352 155 G CA -0.696 44.069 45.100 -0.559 0.000 0.789 155 G HN 0.613 nan 8.290 nan 0.000 0.509 156 Q N -0.529 119.088 119.800 -0.304 0.000 2.348 156 Q HA 0.676 5.016 4.340 0.000 0.000 0.271 156 Q C -0.215 175.716 176.000 -0.115 0.000 1.067 156 Q CA -0.895 54.813 55.803 -0.158 0.000 0.839 156 Q CB 2.103 30.777 28.738 -0.107 0.000 1.354 156 Q HN 0.847 nan 8.270 nan 0.000 0.447 157 A N 2.340 125.132 122.820 -0.047 0.000 2.409 157 A HA 0.264 4.584 4.320 0.000 0.000 0.267 157 A C 0.964 178.559 177.584 0.017 0.000 1.127 157 A CA -0.299 51.722 52.037 -0.027 0.000 0.795 157 A CB -0.021 18.978 19.000 -0.001 0.000 1.061 157 A HN 0.841 nan 8.150 nan 0.000 0.502 158 L N 1.881 123.106 121.223 0.003 0.000 2.450 158 L HA -0.175 4.165 4.340 0.000 0.000 0.224 158 L C 2.297 179.281 176.870 0.191 0.000 1.149 158 L CA 1.332 56.213 54.840 0.067 0.000 0.816 158 L CB -0.224 41.810 42.059 -0.041 0.000 0.932 158 L HN 0.846 nan 8.230 nan 0.000 0.449 159 A N -1.635 121.238 122.820 0.089 0.000 2.348 159 A HA 0.109 4.429 4.320 0.000 0.000 0.224 159 A C 1.092 178.699 177.584 0.037 0.000 1.227 159 A CA -0.018 52.045 52.037 0.044 0.000 0.885 159 A CB 0.130 19.135 19.000 0.008 0.000 0.933 159 A HN 0.225 nan 8.150 nan 0.000 0.506 160 S N -0.007 115.738 115.700 0.075 0.000 2.586 160 S HA 0.409 4.879 4.470 0.000 0.000 0.274 160 S C -1.826 172.839 174.600 0.108 0.000 1.281 160 S CA -1.321 56.929 58.200 0.084 0.000 1.035 160 S CB 1.068 64.324 63.200 0.092 0.000 0.962 160 S HN 0.057 nan 8.310 nan 0.000 0.512 161 P HA 0.028 nan 4.420 nan 0.000 0.221 161 P C 1.359 178.861 177.300 0.337 0.000 1.145 161 P CA 0.927 64.107 63.100 0.133 0.000 0.795 161 P CB -0.155 31.613 31.700 0.114 0.000 0.775 162 G N -0.020 108.956 108.800 0.294 0.000 2.470 162 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 162 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 162 G C 1.413 176.509 174.900 0.327 0.000 1.121 162 G CA 0.947 46.240 45.100 0.322 0.000 0.766 162 G HN 0.413 nan 8.290 nan 0.000 0.553 163 S N -1.893 113.983 115.700 0.293 0.000 2.593 163 S HA 0.149 4.619 4.470 0.000 0.000 0.217 163 S C 0.636 175.535 174.600 0.499 0.000 0.966 163 S CA -0.156 58.241 58.200 0.329 0.000 0.914 163 S CB -0.273 63.106 63.200 0.298 0.000 0.776 163 S HN 0.173 nan 8.310 nan 0.000 0.523 164 c N 2.520 121.404 118.600 0.474 0.000 2.409 164 c HA 0.571 5.141 4.570 0.000 0.000 0.297 164 c C -0.274 174.184 174.090 0.613 0.000 1.083 164 c CA -1.122 55.515 56.329 0.512 0.000 1.515 164 c CB -1.205 41.501 42.510 0.327 0.000 1.869 164 c HN 0.623 nan 8.230 nan 0.000 0.413 165 L N 5.443 127.008 121.223 0.570 0.000 2.290 165 L HA 0.301 4.641 4.340 0.000 0.000 0.284 165 L C 1.383 178.531 176.870 0.463 0.000 1.078 165 L CA 0.094 55.200 54.840 0.443 0.000 0.815 165 L CB 1.198 43.456 42.059 0.331 0.000 1.162 165 L HN 0.688 nan 8.230 nan 0.000 0.435 166 E N 1.749 122.113 120.200 0.274 0.000 2.150 166 E HA -0.095 4.255 4.350 0.000 0.000 0.193 166 E C -0.212 176.585 176.600 0.328 0.000 0.985 166 E CA 0.926 57.474 56.400 0.246 0.000 0.814 166 E CB 0.226 29.919 29.700 -0.011 0.000 0.752 166 E HN 0.589 nan 8.360 nan 0.000 0.466 167 E N 0.439 120.783 120.200 0.241 0.000 2.176 167 E HA 0.199 4.549 4.350 0.000 0.000 0.267 167 E C -1.208 175.423 176.600 0.052 0.000 0.893 167 E CA -0.630 55.867 56.400 0.162 0.000 0.761 167 E CB 1.480 31.223 29.700 0.072 0.000 1.133 167 E HN -0.029 nan 8.360 nan 0.000 0.409 168 F N 3.973 123.689 119.950 -0.390 0.000 2.484 168 F HA 0.226 4.753 4.527 0.000 0.000 0.360 168 F C -0.229 175.376 175.800 -0.326 0.000 1.101 168 F CA -0.050 57.568 58.000 -0.637 0.000 1.251 168 F CB 0.455 38.663 39.000 -1.320 0.000 1.132 168 F HN 0.231 nan 8.300 nan 0.000 0.570 169 R N 3.997 123.833 120.500 -1.107 0.000 2.533 169 R HA 0.140 4.480 4.340 0.000 0.000 0.288 169 R C 0.575 176.387 176.300 -0.815 0.000 1.039 169 R CA 0.052 55.745 56.100 -0.679 0.000 0.909 169 R CB 1.488 31.641 30.300 -0.246 0.000 1.195 169 R HN 0.812 nan 8.270 nan 0.000 0.438 170 S N 0.917 116.284 115.700 -0.555 0.000 2.423 170 S HA -0.048 4.422 4.470 0.000 0.000 0.231 170 S C 0.945 175.511 174.600 -0.057 0.000 1.014 170 S CA 0.901 58.960 58.200 -0.236 0.000 0.965 170 S CB 0.216 63.384 63.200 -0.053 0.000 0.785 170 S HN 0.611 nan 8.310 nan 0.000 0.495 171 A N 2.285 125.043 122.820 -0.103 0.000 2.842 171 A HA 0.600 4.920 4.320 0.000 0.000 0.339 171 A C -1.657 175.941 177.584 0.023 0.000 1.177 171 A CA -1.382 50.627 52.037 -0.047 0.000 0.797 171 A CB 0.896 19.809 19.000 -0.145 0.000 1.094 171 A HN 0.327 nan 8.150 nan 0.000 0.474 172 P HA 0.061 nan 4.420 nan 0.000 0.236 172 P C -0.098 177.357 177.300 0.258 0.000 1.177 172 P CA 0.723 63.874 63.100 0.085 0.000 0.773 172 P CB -0.253 31.379 31.700 -0.113 0.000 0.878 173 F N -1.327 118.741 119.950 0.195 0.000 2.613 173 F HA 0.699 5.226 4.527 0.000 0.000 0.314 173 F C -0.968 174.923 175.800 0.151 0.000 1.075 173 F CA -2.240 55.874 58.000 0.189 0.000 0.945 173 F CB 0.886 39.979 39.000 0.155 0.000 1.310 173 F HN -0.318 nan 8.300 nan 0.000 0.467 174 I N 1.296 121.951 120.570 0.142 0.000 2.693 174 I HA 0.418 4.588 4.170 0.000 0.000 0.303 174 I C -1.059 175.127 176.117 0.114 0.000 1.025 174 I CA -0.694 60.454 61.300 -0.253 0.000 1.086 174 I CB 1.968 39.713 38.000 -0.425 0.000 1.268 174 I HN 0.942 nan 8.210 nan 0.000 0.440 175 E N 6.193 126.383 120.200 -0.016 0.000 2.156 175 E HA 0.413 4.763 4.350 0.000 0.000 0.279 175 E C -1.699 174.683 176.600 -0.363 0.000 0.965 175 E CA -0.606 55.699 56.400 -0.157 0.000 0.789 175 E CB 1.264 31.031 29.700 0.111 0.000 1.098 175 E HN 0.654 nan 8.360 nan 0.000 0.397 176 c N 3.199 121.500 118.600 -0.499 0.000 2.667 176 c HA 0.605 5.175 4.570 0.000 0.000 0.323 176 c C -0.764 172.889 174.090 -0.729 0.000 1.214 176 c CA -0.669 55.364 56.329 -0.494 0.000 1.721 176 c CB 0.812 43.272 42.510 -0.083 0.000 2.275 176 c HN 0.866 nan 8.230 nan 0.000 0.491 177 H N -0.894 118.094 119.070 -0.137 0.000 2.797 177 H HA 0.457 5.013 4.556 0.000 0.000 0.372 177 H C 1.055 176.243 175.328 -0.233 0.000 1.168 177 H CA -0.039 55.862 56.048 -0.245 0.000 1.163 177 H CB 0.995 30.585 29.762 -0.287 0.000 1.778 177 H HN 0.758 nan 8.280 nan 0.000 0.551 178 G N 0.580 109.279 108.800 -0.168 0.000 2.462 178 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 178 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 178 G C 1.398 176.168 174.900 -0.216 0.000 1.121 178 G CA 0.844 45.785 45.100 -0.265 0.000 0.758 178 G HN 0.725 nan 8.290 nan 0.000 0.559 179 R N -0.048 120.368 120.500 -0.139 0.000 2.285 179 R HA 0.209 4.549 4.340 0.000 0.000 0.213 179 R C 1.697 177.952 176.300 -0.076 0.000 1.068 179 R CA 1.098 57.132 56.100 -0.110 0.000 1.004 179 R CB -0.331 29.910 30.300 -0.098 0.000 0.873 179 R HN 0.539 nan 8.270 nan 0.000 0.467 180 G N 0.639 109.400 108.800 -0.065 0.000 2.184 180 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 180 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 180 G C 0.243 175.136 174.900 -0.011 0.000 0.995 180 G CA 0.147 45.221 45.100 -0.044 0.000 0.651 180 G HN 0.596 nan 8.290 nan 0.000 0.511 181 T N -1.577 112.996 114.554 0.033 0.000 2.918 181 T HA 0.689 5.039 4.350 0.000 0.000 0.283 181 T C 0.090 174.806 174.700 0.027 0.000 1.001 181 T CA -0.114 62.028 62.100 0.069 0.000 1.041 181 T CB 2.582 71.542 68.868 0.153 0.000 1.028 181 T HN 0.797 nan 8.240 nan 0.000 0.511 182 c N 2.062 120.635 118.600 -0.045 0.000 2.994 182 c HA 0.940 5.510 4.570 0.000 0.000 0.305 182 c C -0.285 173.702 174.090 -0.172 0.000 1.251 182 c CA -0.663 55.573 56.329 -0.155 0.000 1.478 182 c CB 1.691 44.080 42.510 -0.201 0.000 1.922 182 c HN 1.163 nan 8.230 nan 0.000 0.472 183 N N -0.688 117.901 118.700 -0.185 0.000 3.533 183 N HA 0.357 5.097 4.740 0.000 0.000 0.229 183 N C -2.186 173.107 175.510 -0.363 0.000 1.418 183 N CA -0.576 52.291 53.050 -0.304 0.000 0.880 183 N CB 0.572 38.874 38.487 -0.308 0.000 1.415 183 N HN 0.611 nan 8.380 nan 0.000 0.491 184 Y N 0.581 120.679 120.300 -0.336 0.000 2.352 184 Y HA 0.532 5.082 4.550 0.000 0.000 0.326 184 Y C -0.456 175.169 175.900 -0.458 0.000 1.166 184 Y CA -0.003 57.966 58.100 -0.219 0.000 1.182 184 Y CB 1.050 39.421 38.460 -0.148 0.000 1.216 184 Y HN 0.334 nan 8.280 nan 0.000 0.474 185 Y N -0.556 119.856 120.300 0.187 0.000 2.499 185 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 185 Y C 0.820 176.795 175.900 0.125 0.000 0.987 185 Y CA -1.050 57.137 58.100 0.144 0.000 1.044 185 Y CB 1.941 40.491 38.460 0.149 0.000 1.245 185 Y HN 0.691 nan 8.280 nan 0.000 0.461 186 A N 1.345 124.301 122.820 0.227 0.000 2.076 186 A HA -0.217 4.103 4.320 0.000 0.000 0.220 186 A C 1.508 179.201 177.584 0.181 0.000 1.160 186 A CA 2.015 54.160 52.037 0.179 0.000 0.653 186 A CB -0.649 18.439 19.000 0.146 0.000 0.801 186 A HN 0.791 nan 8.150 nan 0.000 0.455 187 N N 0.003 118.768 118.700 0.109 0.000 2.268 187 N HA 0.282 5.022 4.740 0.000 0.000 0.204 187 N C 0.180 175.563 175.510 -0.211 0.000 1.124 187 N CA 0.565 53.505 53.050 -0.184 0.000 0.838 187 N CB -0.332 38.054 38.487 -0.169 0.000 0.994 187 N HN 0.266 nan 8.380 nan 0.000 0.489 188 A N 1.079 123.972 122.820 0.122 0.000 2.376 188 A HA 0.315 4.635 4.320 0.000 0.000 0.298 188 A C -0.823 177.003 177.584 0.403 0.000 1.271 188 A CA -0.473 51.713 52.037 0.248 0.000 0.926 188 A CB -0.503 18.547 19.000 0.083 0.000 1.141 188 A HN 0.385 nan 8.150 nan 0.000 0.539 189 Y N 1.781 122.291 120.300 0.351 0.000 2.361 189 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 189 Y C 0.832 176.950 175.900 0.363 0.000 1.101 189 Y CA -0.842 57.387 58.100 0.216 0.000 1.137 189 Y CB 2.128 40.622 38.460 0.057 0.000 1.207 189 Y HN 0.736 nan 8.280 nan 0.000 0.463 190 S N 2.416 118.336 115.700 0.366 0.000 2.473 190 S HA 0.629 5.099 4.470 0.000 0.000 0.307 190 S C -1.248 173.405 174.600 0.088 0.000 1.094 190 S CA -0.739 57.727 58.200 0.443 0.000 1.070 190 S CB 0.708 64.245 63.200 0.560 0.000 1.019 190 S HN 0.395 nan 8.310 nan 0.000 0.480 191 F N 1.808 121.753 119.950 -0.008 0.000 2.436 191 F HA 0.698 5.225 4.527 0.000 0.000 0.340 191 F C -0.488 175.181 175.800 -0.219 0.000 1.113 191 F CA -0.691 57.295 58.000 -0.023 0.000 1.022 191 F CB 1.150 40.108 39.000 -0.071 0.000 1.128 191 F HN 0.638 nan 8.300 nan 0.000 0.466 192 W N 3.142 124.640 121.300 0.330 0.000 2.882 192 W HA 0.683 5.343 4.660 0.000 0.000 0.345 192 W C -1.161 175.473 176.519 0.191 0.000 1.125 192 W CA -0.970 56.559 57.345 0.306 0.000 1.167 192 W CB 0.848 30.534 29.460 0.376 0.000 1.431 192 W HN 0.179 nan 8.180 nan 0.000 0.543 193 L N 2.848 124.290 121.223 0.364 0.000 2.416 193 L HA 0.459 4.799 4.340 0.000 0.000 0.272 193 L C 0.766 177.769 176.870 0.222 0.000 1.161 193 L CA -0.387 54.570 54.840 0.195 0.000 0.845 193 L CB 0.163 42.269 42.059 0.078 0.000 1.119 193 L HN 0.626 nan 8.230 nan 0.000 0.464 194 A N 2.089 124.999 122.820 0.150 0.000 2.252 194 A HA 0.594 4.914 4.320 0.000 0.000 0.305 194 A C 0.130 177.764 177.584 0.084 0.000 1.097 194 A CA -0.398 51.713 52.037 0.123 0.000 0.849 194 A CB 0.722 19.779 19.000 0.096 0.000 1.142 194 A HN 0.709 nan 8.150 nan 0.000 0.499 195 T N -0.805 113.788 114.554 0.065 0.000 2.856 195 T HA 0.655 5.005 4.350 0.000 0.000 0.292 195 T C -0.344 174.368 174.700 0.020 0.000 0.980 195 T CA -0.156 61.964 62.100 0.034 0.000 1.091 195 T CB 0.095 68.968 68.868 0.008 0.000 0.936 195 T HN 0.390 nan 8.240 nan 0.000 0.503 196 I N 1.884 122.459 120.570 0.008 0.000 2.533 196 I HA 0.331 4.501 4.170 0.000 0.000 0.290 196 I C -0.108 176.004 176.117 -0.007 0.000 1.056 196 I CA -1.074 60.222 61.300 -0.006 0.000 1.057 196 I CB 2.300 40.286 38.000 -0.022 0.000 1.240 196 I HN 0.565 nan 8.210 nan 0.000 0.423 197 E N 5.185 125.381 120.200 -0.007 0.000 2.313 197 E HA 0.261 4.611 4.350 0.000 0.000 0.276 197 E C 0.631 177.232 176.600 0.002 0.000 1.031 197 E CA -0.267 56.132 56.400 -0.002 0.000 0.857 197 E CB 1.549 31.250 29.700 0.002 0.000 1.040 197 E HN 0.493 nan 8.360 nan 0.000 0.408 198 R N 0.904 121.410 120.500 0.009 0.000 2.120 198 R HA -0.132 4.208 4.340 0.000 0.000 0.234 198 R C 2.101 178.427 176.300 0.043 0.000 1.123 198 R CA 1.613 57.727 56.100 0.023 0.000 0.975 198 R CB -0.138 30.178 30.300 0.027 0.000 0.866 198 R HN 0.480 nan 8.270 nan 0.000 0.446 199 S N 0.467 116.188 115.700 0.036 0.000 2.481 199 S HA -0.078 4.392 4.470 0.000 0.000 0.231 199 S C 1.154 175.787 174.600 0.054 0.000 0.996 199 S CA 0.816 59.044 58.200 0.046 0.000 0.942 199 S CB 0.099 63.317 63.200 0.031 0.000 0.768 199 S HN 0.371 nan 8.310 nan 0.000 0.520 200 E N 0.132 120.353 120.200 0.034 0.000 2.548 200 E HA 0.332 4.682 4.350 0.000 0.000 0.206 200 E C 1.151 177.745 176.600 -0.011 0.000 1.005 200 E CA -0.256 56.159 56.400 0.025 0.000 0.951 200 E CB 0.018 29.724 29.700 0.011 0.000 1.035 200 E HN 0.509 nan 8.360 nan 0.000 0.470 201 M N -0.155 119.427 119.600 -0.029 0.000 2.108 201 M HA -0.114 4.366 4.480 0.000 0.000 0.261 201 M C 0.598 176.641 176.300 -0.428 0.000 1.066 201 M CA 1.713 56.880 55.300 -0.221 0.000 1.107 201 M CB -0.080 32.378 32.600 -0.237 0.000 1.356 201 M HN 0.123 nan 8.290 nan 0.000 0.406 202 F N 0.522 120.475 119.950 0.005 0.000 2.925 202 F HA 0.271 4.798 4.527 0.000 0.000 0.302 202 F C 0.172 175.975 175.800 0.005 0.000 1.189 202 F CA -0.329 57.674 58.000 0.005 0.000 1.346 202 F CB 0.060 39.061 39.000 0.003 0.000 0.954 202 F HN -0.235 nan 8.300 nan 0.000 0.506 203 K N 0.730 121.173 120.400 0.072 0.000 2.318 203 K HA 0.288 4.608 4.320 0.000 0.000 0.249 203 K C -0.287 176.327 176.600 0.023 0.000 0.942 203 K CA -1.040 55.281 56.287 0.057 0.000 0.808 203 K CB 2.190 34.717 32.500 0.044 0.000 1.189 203 K HN 0.036 nan 8.250 nan 0.000 0.428 204 K N 2.815 123.231 120.400 0.027 0.000 2.472 204 K HA 0.047 4.367 4.320 0.000 0.000 0.280 204 K C -2.055 174.550 176.600 0.008 0.000 1.028 204 K CA -0.801 55.496 56.287 0.016 0.000 1.045 204 K CB 0.032 32.544 32.500 0.020 0.000 0.902 204 K HN 0.179 nan 8.250 nan 0.000 0.478 205 P HA -0.008 nan 4.420 nan 0.000 0.267 205 P C -1.099 176.206 177.300 0.008 0.000 1.200 205 P CA 0.015 63.116 63.100 0.002 0.000 0.772 205 P CB 0.656 32.356 31.700 0.001 0.000 0.855 206 T N 4.177 118.737 114.554 0.011 0.000 2.738 206 T HA 0.329 4.679 4.350 0.000 0.000 0.298 206 T C -1.982 172.725 174.700 0.011 0.000 0.962 206 T CA -1.032 61.075 62.100 0.012 0.000 0.972 206 T CB -0.157 68.719 68.868 0.015 0.000 0.928 206 T HN 0.302 nan 8.240 nan 0.000 0.474 207 P HA 0.299 nan 4.420 nan 0.000 0.266 207 P C -0.663 176.636 177.300 -0.003 0.000 1.193 207 P CA -0.192 62.910 63.100 0.004 0.000 0.770 207 P CB 0.498 32.200 31.700 0.002 0.000 0.836 208 S N 0.467 116.160 115.700 -0.013 0.000 2.566 208 S HA 0.459 4.929 4.470 0.000 0.000 0.273 208 S C -1.129 173.437 174.600 -0.056 0.000 1.157 208 S CA -0.572 57.608 58.200 -0.033 0.000 0.938 208 S CB 0.795 63.978 63.200 -0.029 0.000 1.087 208 S HN 0.315 nan 8.310 nan 0.000 0.474 209 T N 5.592 120.105 114.554 -0.068 0.000 2.772 209 T HA 0.516 4.866 4.350 0.000 0.000 0.288 209 T C -0.593 174.038 174.700 -0.115 0.000 0.994 209 T CA -0.362 61.692 62.100 -0.076 0.000 0.951 209 T CB 0.362 69.198 68.868 -0.053 0.000 0.933 209 T HN 0.522 nan 8.240 nan 0.000 0.447 210 L N 3.680 124.820 121.223 -0.139 0.000 2.317 210 L HA 0.584 4.925 4.340 0.000 0.000 0.281 210 L C 0.371 177.166 176.870 -0.125 0.000 1.024 210 L CA -0.961 53.766 54.840 -0.188 0.000 0.810 210 L CB 1.433 43.329 42.059 -0.271 0.000 1.240 210 L HN 0.382 nan 8.230 nan 0.000 0.427 211 K N 1.388 121.721 120.400 -0.113 0.000 2.211 211 K HA 0.700 5.020 4.320 0.000 0.000 0.237 211 K C -0.259 176.299 176.600 -0.069 0.000 1.002 211 K CA -0.937 55.305 56.287 -0.074 0.000 0.885 211 K CB 1.515 33.980 32.500 -0.058 0.000 1.136 211 K HN 0.646 nan 8.250 nan 0.000 0.448 212 A N 0.539 123.331 122.820 -0.046 0.000 2.580 212 A HA 0.319 4.639 4.320 0.000 0.000 0.244 212 A C 1.120 178.678 177.584 -0.043 0.000 1.045 212 A CA 1.343 53.358 52.037 -0.037 0.000 0.761 212 A CB -1.147 17.836 19.000 -0.028 0.000 0.962 212 A HN 0.911 nan 8.150 nan 0.000 0.512 213 G N 1.527 110.298 108.800 -0.048 0.000 2.339 213 G HA2 -0.229 3.731 3.960 0.000 0.000 0.209 213 G HA3 -0.229 3.731 3.960 0.000 0.000 0.209 213 G C 0.480 175.349 174.900 -0.051 0.000 1.015 213 G CA 0.519 45.593 45.100 -0.044 0.000 0.635 213 G HN 1.404 nan 8.290 nan 0.000 0.499 214 E N 1.185 121.342 120.200 -0.072 0.000 2.651 214 E HA 0.511 4.861 4.350 0.000 0.000 0.208 214 E C 1.712 178.235 176.600 -0.129 0.000 0.997 214 E CA -0.332 56.033 56.400 -0.058 0.000 1.020 214 E CB 0.006 29.653 29.700 -0.088 0.000 1.052 214 E HN 0.505 nan 8.360 nan 0.000 0.465 215 L N 0.431 121.538 121.223 -0.193 0.000 2.056 215 L HA 0.109 4.449 4.340 0.000 0.000 0.202 215 L C 2.822 179.341 176.870 -0.585 0.000 1.086 215 L CA 0.796 55.434 54.840 -0.336 0.000 0.758 215 L CB -0.613 41.280 42.059 -0.276 0.000 0.912 215 L HN 0.133 nan 8.230 nan 0.000 0.446 216 R N 0.715 120.719 120.500 -0.827 0.000 2.211 216 R HA -0.166 4.175 4.340 0.000 0.000 0.240 216 R C 1.738 177.858 176.300 -0.301 0.000 1.144 216 R CA 1.822 57.376 56.100 -0.911 0.000 0.992 216 R CB -0.268 29.656 30.300 -0.626 0.000 0.869 216 R HN 0.539 nan 8.270 nan 0.000 0.462 217 T N -3.403 111.071 114.554 -0.133 0.000 3.169 217 T HA 0.063 4.413 4.350 0.000 0.000 0.250 217 T C 0.069 174.674 174.700 -0.158 0.000 1.111 217 T CA 0.177 62.240 62.100 -0.062 0.000 1.010 217 T CB 0.031 68.881 68.868 -0.031 0.000 0.984 217 T HN 0.366 nan 8.240 nan 0.000 0.537 218 H N -0.409 118.566 119.070 -0.158 0.000 2.750 218 H HA 0.553 5.109 4.556 0.000 0.000 0.252 218 H C -0.585 174.697 175.328 -0.077 0.000 1.176 218 H CA -0.475 55.513 56.048 -0.100 0.000 0.987 218 H CB 0.599 30.302 29.762 -0.097 0.000 1.810 218 H HN 0.207 nan 8.280 nan 0.000 0.630 219 V N 0.570 120.485 119.914 0.002 0.000 2.628 219 V HA 0.293 4.413 4.120 0.000 0.000 0.306 219 V C 0.527 176.707 176.094 0.142 0.000 1.045 219 V CA -0.970 61.375 62.300 0.075 0.000 0.905 219 V CB 2.046 33.855 31.823 -0.024 0.000 0.997 219 V HN 0.359 nan 8.190 nan 0.000 0.436 220 S N 4.445 120.262 115.700 0.195 0.000 2.563 220 S HA 0.248 4.718 4.470 0.000 0.000 0.284 220 S C 0.097 174.809 174.600 0.186 0.000 1.331 220 S CA -0.265 58.038 58.200 0.171 0.000 1.047 220 S CB 0.155 63.472 63.200 0.195 0.000 0.859 220 S HN 0.605 nan 8.310 nan 0.000 0.514 221 R N 1.454 122.003 120.500 0.081 0.000 2.782 221 R HA 0.724 5.064 4.340 0.000 0.000 0.258 221 R C -0.136 176.197 176.300 0.055 0.000 1.055 221 R CA -0.603 55.485 56.100 -0.020 0.000 1.065 221 R CB 0.448 30.665 30.300 -0.139 0.000 1.172 221 R HN 0.910 nan 8.270 nan 0.000 0.510 222 c N -1.531 117.065 118.600 -0.006 0.000 3.318 222 c HA 0.714 5.284 4.570 0.000 0.000 0.322 222 c C -1.042 172.985 174.090 -0.105 0.000 1.398 222 c CA -0.885 55.389 56.329 -0.092 0.000 1.339 222 c CB 1.892 44.314 42.510 -0.148 0.000 1.668 222 c HN 0.806 nan 8.230 nan 0.000 0.462 223 Q N 0.501 120.185 119.800 -0.194 0.000 2.309 223 Q HA 0.684 5.024 4.340 0.000 0.000 0.273 223 Q C -1.851 173.960 176.000 -0.315 0.000 1.040 223 Q CA -0.424 55.264 55.803 -0.192 0.000 0.834 223 Q CB 2.417 31.069 28.738 -0.142 0.000 1.345 223 Q HN 0.793 nan 8.270 nan 0.000 0.414 224 V N 3.198 122.821 119.914 -0.485 0.000 2.407 224 V HA 0.505 4.625 4.120 0.000 0.000 0.278 224 V C -0.409 175.448 176.094 -0.396 0.000 1.037 224 V CA -0.355 61.571 62.300 -0.623 0.000 0.900 224 V CB 0.953 31.943 31.823 -1.389 0.000 0.983 224 V HN 0.870 nan 8.190 nan 0.000 0.459 225 c N 5.455 123.925 118.600 -0.217 0.000 2.707 225 c HA 0.756 5.326 4.570 0.000 0.000 0.313 225 c C -0.101 174.114 174.090 0.208 0.000 1.209 225 c CA -0.905 55.425 56.329 0.002 0.000 1.635 225 c CB 1.595 44.136 42.510 0.052 0.000 2.206 225 c HN 0.922 nan 8.230 nan 0.000 0.485 226 M N 2.312 122.032 119.600 0.200 0.000 2.326 226 M HA 0.470 4.950 4.480 0.000 0.000 0.306 226 M C -0.132 176.057 176.300 -0.185 0.000 1.054 226 M CA -0.311 55.012 55.300 0.038 0.000 0.922 226 M CB 1.333 33.899 32.600 -0.057 0.000 1.632 226 M HN 0.910 nan 8.290 nan 0.000 0.436 227 R N 0.000 120.015 120.500 -0.809 0.000 2.786 227 R HA 0.000 4.340 4.340 0.000 0.000 0.208 227 R CA 0.000 55.398 56.100 -1.169 0.000 0.921 227 R CB 0.000 29.176 30.300 -1.874 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535