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 1tzh_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQASY SSVAWYQQKP GKAPKLLIYA DATA SEQUENCE ASYLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQX SSASPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.302 176.300 0.004 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 1.316 121.887 120.570 0.002 0.000 2.562 2 I HA 0.230 4.400 4.170 0.000 0.000 0.301 2 I C -0.050 176.074 176.117 0.012 0.000 1.003 2 I CA -0.395 60.906 61.300 0.001 0.000 1.127 2 I CB 1.518 39.511 38.000 -0.011 0.000 1.304 2 I HN 0.070 nan 8.210 nan 0.000 0.446 3 Q N 5.940 125.750 119.800 0.016 0.000 2.241 3 Q HA 0.540 4.880 4.340 0.000 0.000 0.254 3 Q C -1.142 174.880 176.000 0.036 0.000 0.917 3 Q CA -0.492 55.329 55.803 0.029 0.000 0.919 3 Q CB 2.194 30.948 28.738 0.026 0.000 1.237 3 Q HN 0.401 nan 8.270 nan 0.000 0.434 4 M N 2.538 122.171 119.600 0.054 0.000 2.060 4 M HA 0.264 4.744 4.480 0.000 0.000 0.275 4 M C -0.902 175.449 176.300 0.084 0.000 0.919 4 M CA -0.352 54.988 55.300 0.066 0.000 0.970 4 M CB 1.511 34.155 32.600 0.073 0.000 1.670 4 M HN 0.352 nan 8.290 nan 0.000 0.440 5 T N 2.478 117.078 114.554 0.077 0.000 2.837 5 T HA 0.478 4.828 4.350 0.000 0.000 0.285 5 T C -0.092 174.669 174.700 0.102 0.000 0.984 5 T CA -0.365 61.784 62.100 0.082 0.000 1.049 5 T CB 1.721 70.627 68.868 0.063 0.000 0.947 5 T HN 0.499 nan 8.240 nan 0.000 0.472 6 Q N 1.416 121.282 119.800 0.111 0.000 2.316 6 Q HA 0.598 4.938 4.340 0.000 0.000 0.264 6 Q C -1.058 175.007 176.000 0.110 0.000 0.987 6 Q CA -0.491 55.394 55.803 0.136 0.000 0.852 6 Q CB 1.406 30.234 28.738 0.150 0.000 1.287 6 Q HN 0.608 nan 8.270 nan 0.000 0.448 7 S N 3.908 119.677 115.700 0.115 0.000 2.557 7 S HA 0.586 5.056 4.470 0.000 0.000 0.291 7 S C -2.583 172.065 174.600 0.080 0.000 1.116 7 S CA -1.110 57.141 58.200 0.084 0.000 0.992 7 S CB 1.628 64.869 63.200 0.068 0.000 1.028 7 S HN 0.475 nan 8.310 nan 0.000 0.484 8 P HA 0.372 nan 4.420 nan 0.000 0.278 8 P C 0.345 177.681 177.300 0.060 0.000 1.258 8 P CA -0.447 62.685 63.100 0.054 0.000 0.811 8 P CB 0.988 32.714 31.700 0.043 0.000 1.063 9 S N -0.254 115.476 115.700 0.051 0.000 2.383 9 S HA -0.014 4.456 4.470 0.000 0.000 0.227 9 S C 1.083 175.711 174.600 0.046 0.000 1.026 9 S CA 1.298 59.526 58.200 0.047 0.000 0.981 9 S CB -0.257 62.966 63.200 0.039 0.000 0.818 9 S HN 0.773 nan 8.310 nan 0.000 0.472 10 S N -0.789 114.940 115.700 0.049 0.000 2.732 10 S HA 0.842 5.312 4.470 0.000 0.000 0.293 10 S C -1.207 173.436 174.600 0.072 0.000 1.159 10 S CA -0.868 57.370 58.200 0.064 0.000 0.847 10 S CB 1.963 65.195 63.200 0.054 0.000 1.169 10 S HN 0.153 nan 8.310 nan 0.000 0.501 11 L N -0.397 120.885 121.223 0.098 0.000 2.600 11 L HA 0.813 5.153 4.340 0.000 0.000 0.257 11 L C -1.561 175.395 176.870 0.144 0.000 1.048 11 L CA -0.081 54.821 54.840 0.103 0.000 0.869 11 L CB 2.074 44.188 42.059 0.092 0.000 1.482 11 L HN 0.887 nan 8.230 nan 0.000 0.408 12 S N 1.304 117.090 115.700 0.142 0.000 2.673 12 S HA 0.902 5.372 4.470 0.000 0.000 0.256 12 S C -0.892 173.806 174.600 0.163 0.000 1.141 12 S CA -0.020 58.290 58.200 0.183 0.000 1.109 12 S CB 1.246 64.565 63.200 0.198 0.000 1.101 12 S HN 0.921 nan 8.310 nan 0.000 0.471 13 A N 2.291 125.237 122.820 0.209 0.000 2.387 13 A HA 0.973 5.293 4.320 0.000 0.000 0.298 13 A C -0.165 177.560 177.584 0.236 0.000 1.165 13 A CA -0.677 51.463 52.037 0.171 0.000 0.814 13 A CB 1.386 20.452 19.000 0.109 0.000 1.357 13 A HN 0.558 nan 8.150 nan 0.000 0.443 14 S N -1.203 114.597 115.700 0.166 0.000 2.704 14 S HA 0.546 5.016 4.470 0.000 0.000 0.305 14 S C -0.373 174.333 174.600 0.176 0.000 1.107 14 S CA -0.544 57.761 58.200 0.176 0.000 0.993 14 S CB 1.571 64.818 63.200 0.078 0.000 1.110 14 S HN 0.633 nan 8.310 nan 0.000 0.534 15 V N 1.886 121.908 119.914 0.180 0.000 2.485 15 V HA 0.446 4.566 4.120 0.000 0.000 0.287 15 V C 1.279 177.389 176.094 0.026 0.000 1.022 15 V CA 1.583 63.945 62.300 0.103 0.000 1.067 15 V CB -0.102 31.792 31.823 0.118 0.000 0.967 15 V HN 1.283 nan 8.190 nan 0.000 0.479 16 G N 3.955 112.740 108.800 -0.025 0.000 2.192 16 G HA2 -0.153 3.807 3.960 0.000 0.000 0.193 16 G HA3 -0.153 3.807 3.960 0.000 0.000 0.193 16 G C -0.088 174.779 174.900 -0.055 0.000 0.999 16 G CA -0.138 44.938 45.100 -0.040 0.000 0.659 16 G HN 0.645 nan 8.290 nan 0.000 0.503 17 D N -0.091 120.275 120.400 -0.057 0.000 2.371 17 D HA 0.510 5.150 4.640 0.000 0.000 0.242 17 D C 0.829 177.067 176.300 -0.103 0.000 1.218 17 D CA -0.126 53.837 54.000 -0.062 0.000 0.945 17 D CB 0.544 41.319 40.800 -0.042 0.000 1.137 17 D HN 0.433 nan 8.370 nan 0.000 0.464 18 R N 0.316 120.760 120.500 -0.093 0.000 2.294 18 R HA 0.525 4.865 4.340 0.000 0.000 0.319 18 R C -1.473 174.753 176.300 -0.122 0.000 0.984 18 R CA -0.530 55.499 56.100 -0.117 0.000 0.861 18 R CB 0.602 30.847 30.300 -0.092 0.000 1.104 18 R HN 0.140 nan 8.270 nan 0.000 0.451 19 V N 3.289 123.100 119.914 -0.171 0.000 2.715 19 V HA 0.516 4.636 4.120 0.000 0.000 0.310 19 V C -0.616 175.368 176.094 -0.183 0.000 1.054 19 V CA -0.673 61.522 62.300 -0.174 0.000 0.928 19 V CB 2.390 34.072 31.823 -0.235 0.000 1.007 19 V HN 0.911 nan 8.190 nan 0.000 0.437 20 T N 4.967 119.437 114.554 -0.141 0.000 2.965 20 T HA 0.585 4.935 4.350 0.000 0.000 0.306 20 T C -0.598 174.046 174.700 -0.093 0.000 0.991 20 T CA -0.139 61.886 62.100 -0.124 0.000 1.001 20 T CB 0.790 69.614 68.868 -0.073 0.000 0.984 20 T HN 0.381 nan 8.240 nan 0.000 0.446 21 I N 3.866 124.359 120.570 -0.128 0.000 2.339 21 I HA 0.372 4.542 4.170 0.000 0.000 0.290 21 I C 0.885 177.070 176.117 0.113 0.000 0.994 21 I CA -0.730 60.554 61.300 -0.027 0.000 1.191 21 I CB 1.602 39.554 38.000 -0.079 0.000 1.343 21 I HN 0.624 nan 8.210 nan 0.000 0.458 22 T N 1.967 116.621 114.554 0.166 0.000 2.934 22 T HA 0.519 4.869 4.350 0.000 0.000 0.283 22 T C -0.510 174.368 174.700 0.297 0.000 1.005 22 T CA -0.754 61.482 62.100 0.228 0.000 1.041 22 T CB 1.979 70.924 68.868 0.128 0.000 1.042 22 T HN 0.684 nan 8.240 nan 0.000 0.505 23 c N 2.386 121.165 118.600 0.298 0.000 2.607 23 c HA 0.736 5.306 4.570 0.000 0.000 0.350 23 c C -0.488 173.709 174.090 0.178 0.000 1.101 23 c CA -0.732 55.745 56.329 0.246 0.000 1.282 23 c CB 0.529 43.178 42.510 0.231 0.000 1.825 23 c HN 1.194 nan 8.230 nan 0.000 0.460 24 R N 4.212 124.784 120.500 0.120 0.000 2.514 24 R HA 0.838 5.178 4.340 0.000 0.000 0.301 24 R C -0.772 175.571 176.300 0.072 0.000 0.962 24 R CA -0.008 56.137 56.100 0.075 0.000 0.882 24 R CB 1.520 31.852 30.300 0.053 0.000 1.143 24 R HN 1.002 nan 8.270 nan 0.000 0.452 25 A N 2.394 125.246 122.820 0.054 0.000 2.398 25 A HA 0.389 4.709 4.320 0.000 0.000 0.301 25 A C -0.959 176.633 177.584 0.015 0.000 1.041 25 A CA -0.794 51.273 52.037 0.050 0.000 0.711 25 A CB 2.055 21.116 19.000 0.103 0.000 1.240 25 A HN 0.718 nan 8.150 nan 0.000 0.420 26 S N 2.086 117.790 115.700 0.006 0.000 3.812 26 S HA 0.343 4.813 4.470 0.000 0.000 0.195 26 S C 0.057 174.642 174.600 -0.026 0.000 1.460 26 S CA -0.278 57.916 58.200 -0.009 0.000 1.052 26 S CB -0.889 62.309 63.200 -0.004 0.000 1.385 26 S HN 0.751 nan 8.310 nan 0.000 0.490 27 Q N -0.179 119.597 119.800 -0.040 0.000 2.495 27 Q HA 0.834 5.174 4.340 0.000 0.000 0.287 27 Q C -0.705 175.218 176.000 -0.129 0.000 1.078 27 Q CA -1.337 54.421 55.803 -0.074 0.000 0.793 27 Q CB 1.313 30.020 28.738 -0.052 0.000 1.459 27 Q HN 0.197 nan 8.270 nan 0.000 0.422 28 A N 1.036 123.712 122.820 -0.240 0.000 2.475 28 A HA 0.176 4.496 4.320 0.000 0.000 0.239 28 A C 1.052 178.438 177.584 -0.329 0.000 1.087 28 A CA 0.284 52.084 52.037 -0.394 0.000 0.779 28 A CB -0.035 18.423 19.000 -0.903 0.000 1.036 28 A HN 0.982 nan 8.150 nan 0.000 0.506 29 S N -0.373 115.184 115.700 -0.238 0.000 2.481 29 S HA -0.162 4.308 4.470 0.000 0.000 0.231 29 S C 1.250 175.853 174.600 0.004 0.000 0.996 29 S CA 1.501 59.655 58.200 -0.077 0.000 0.942 29 S CB -0.695 62.510 63.200 0.009 0.000 0.768 29 S HN 0.962 nan 8.310 nan 0.000 0.520 30 Y N 1.032 121.359 120.300 0.044 0.000 2.500 30 Y HA 0.513 5.063 4.550 0.000 0.000 0.270 30 Y C 0.501 176.445 175.900 0.073 0.000 1.134 30 Y CA -0.743 57.389 58.100 0.054 0.000 1.293 30 Y CB -0.704 37.779 38.460 0.038 0.000 1.063 30 Y HN 0.040 nan 8.280 nan 0.000 0.534 31 S N 1.078 116.740 115.700 -0.063 0.000 2.499 31 S HA 0.296 4.766 4.470 0.000 0.000 0.275 31 S C 0.242 174.911 174.600 0.114 0.000 1.257 31 S CA -0.569 57.635 58.200 0.007 0.000 1.050 31 S CB 1.509 64.649 63.200 -0.099 0.000 0.937 31 S HN 0.460 nan 8.310 nan 0.000 0.490 32 S N 1.526 117.271 115.700 0.075 0.000 2.521 32 S HA 0.788 5.258 4.470 0.000 0.000 0.278 32 S C -0.419 174.017 174.600 -0.274 0.000 1.140 32 S CA -0.593 57.614 58.200 0.011 0.000 1.028 32 S CB 0.945 64.154 63.200 0.014 0.000 1.203 32 S HN 0.557 nan 8.310 nan 0.000 0.491 33 V N -0.345 119.262 119.914 -0.512 0.000 3.178 33 V HA 0.831 4.951 4.120 0.000 0.000 0.302 33 V C -1.211 174.586 176.094 -0.496 0.000 1.262 33 V CA -0.101 61.777 62.300 -0.703 0.000 1.030 33 V CB 1.708 32.636 31.823 -1.491 0.000 1.074 33 V HN 1.103 nan 8.190 nan 0.000 0.438 34 A N 3.235 125.764 122.820 -0.484 0.000 2.384 34 A HA 0.945 5.265 4.320 0.000 0.000 0.312 34 A C -1.937 175.329 177.584 -0.531 0.000 1.113 34 A CA -0.604 51.194 52.037 -0.400 0.000 0.779 34 A CB 1.490 20.293 19.000 -0.328 0.000 1.307 34 A HN 0.872 nan 8.150 nan 0.000 0.436 35 W N -0.053 121.064 121.300 -0.306 0.000 2.739 35 W HA 0.658 5.318 4.660 0.000 0.000 0.331 35 W C -1.266 175.074 176.519 -0.297 0.000 1.049 35 W CA -0.062 57.206 57.345 -0.128 0.000 1.234 35 W CB 1.709 31.169 29.460 -0.001 0.000 1.404 35 W HN 0.638 nan 8.180 nan 0.000 0.477 36 Y N 0.967 121.556 120.300 0.482 0.000 2.562 36 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 36 Y C -0.078 175.994 175.900 0.286 0.000 1.025 36 Y CA -1.353 56.937 58.100 0.317 0.000 1.082 36 Y CB 2.083 40.715 38.460 0.286 0.000 1.264 36 Y HN 0.265 nan 8.280 nan 0.000 0.478 37 Q N 2.164 122.109 119.800 0.242 0.000 2.312 37 Q HA 0.399 4.739 4.340 0.000 0.000 0.263 37 Q C -1.544 174.458 176.000 0.003 0.000 0.995 37 Q CA -0.844 54.912 55.803 -0.078 0.000 0.853 37 Q CB 1.935 30.596 28.738 -0.128 0.000 1.300 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 Q N 3.446 123.222 119.800 -0.040 0.000 2.274 38 Q HA 0.364 4.704 4.340 0.000 0.000 0.268 38 Q C -1.607 174.389 176.000 -0.007 0.000 1.015 38 Q CA -0.534 55.278 55.803 0.016 0.000 0.775 38 Q CB 1.586 30.373 28.738 0.081 0.000 1.256 38 Q HN 0.503 nan 8.270 nan 0.000 0.442 39 K N 3.537 123.936 120.400 -0.002 0.000 2.098 39 K HA 0.498 4.818 4.320 0.000 0.000 0.258 39 K C -2.482 174.133 176.600 0.024 0.000 0.973 39 K CA -1.989 54.308 56.287 0.018 0.000 0.898 39 K CB 1.029 33.545 32.500 0.026 0.000 1.057 39 K HN 0.424 nan 8.250 nan 0.000 0.447 40 P HA -0.075 nan 4.420 nan 0.000 0.260 40 P C 0.411 177.722 177.300 0.017 0.000 1.172 40 P CA 0.978 64.096 63.100 0.030 0.000 0.760 40 P CB 0.277 31.999 31.700 0.037 0.000 0.773 41 G N 1.449 110.255 108.800 0.009 0.000 2.148 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 41 G C 0.135 175.033 174.900 -0.004 0.000 0.981 41 G CA 0.098 45.198 45.100 0.001 0.000 0.670 41 G HN 0.575 nan 8.290 nan 0.000 0.528 42 K N -0.681 119.715 120.400 -0.007 0.000 2.409 42 K HA 0.795 5.115 4.320 0.000 0.000 0.252 42 K C 0.221 176.805 176.600 -0.028 0.000 1.036 42 K CA -0.344 55.936 56.287 -0.011 0.000 0.871 42 K CB 1.882 34.382 32.500 0.000 0.000 1.374 42 K HN 0.494 nan 8.250 nan 0.000 0.459 43 A N 1.594 124.396 122.820 -0.029 0.000 2.286 43 A HA 0.534 4.854 4.320 0.000 0.000 0.286 43 A C -2.384 175.176 177.584 -0.041 0.000 1.097 43 A CA -1.206 50.802 52.037 -0.050 0.000 0.821 43 A CB -0.251 18.724 19.000 -0.041 0.000 1.076 43 A HN 0.338 nan 8.150 nan 0.000 0.490 44 P HA 0.323 nan 4.420 nan 0.000 0.272 44 P C -0.945 176.384 177.300 0.049 0.000 1.240 44 P CA -0.202 62.887 63.100 -0.018 0.000 0.791 44 P CB 0.404 32.036 31.700 -0.113 0.000 0.978 45 K N 1.265 121.736 120.400 0.119 0.000 2.507 45 K HA 0.442 4.762 4.320 0.000 0.000 0.251 45 K C -1.129 175.563 176.600 0.153 0.000 0.943 45 K CA -1.052 55.300 56.287 0.109 0.000 0.794 45 K CB 1.117 33.653 32.500 0.059 0.000 1.188 45 K HN 0.180 nan 8.250 nan 0.000 0.428 46 L N 4.740 126.011 121.223 0.079 0.000 2.540 46 L HA 0.041 4.381 4.340 0.000 0.000 0.276 46 L C 0.199 177.027 176.870 -0.069 0.000 1.212 46 L CA 0.431 55.207 54.840 -0.107 0.000 0.893 46 L CB 0.249 42.087 42.059 -0.368 0.000 1.138 46 L HN 0.942 nan 8.230 nan 0.000 0.491 47 L N 5.031 126.222 121.223 -0.054 0.000 2.265 47 L HA 0.309 4.649 4.340 0.000 0.000 0.195 47 L C 0.148 177.077 176.870 0.098 0.000 1.083 47 L CA 0.300 55.134 54.840 -0.010 0.000 0.798 47 L CB 0.099 42.132 42.059 -0.043 0.000 0.989 47 L HN 0.483 nan 8.230 nan 0.000 0.472 48 I N -1.142 119.501 120.570 0.123 0.000 2.686 48 I HA 0.257 4.427 4.170 0.000 0.000 0.295 48 I C -1.243 174.967 176.117 0.154 0.000 1.114 48 I CA -0.784 60.619 61.300 0.171 0.000 1.038 48 I CB 2.308 40.437 38.000 0.215 0.000 1.238 48 I HN -0.032 nan 8.210 nan 0.000 0.420 49 Y N 3.564 123.900 120.300 0.061 0.000 2.633 49 Y HA 0.801 5.351 4.550 0.000 0.000 0.339 49 Y C 0.561 176.495 175.900 0.056 0.000 1.045 49 Y CA -1.379 56.711 58.100 -0.016 0.000 1.098 49 Y CB 1.233 39.673 38.460 -0.033 0.000 1.296 49 Y HN 0.766 nan 8.280 nan 0.000 0.494 50 A N 0.545 123.396 122.820 0.053 0.000 2.832 50 A HA 0.037 4.357 4.320 0.000 0.000 0.280 50 A C 1.581 179.170 177.584 0.009 0.000 1.464 50 A CA 2.299 54.352 52.037 0.026 0.000 0.804 50 A CB -2.259 16.762 19.000 0.036 0.000 1.020 50 A HN 2.808 nan 8.150 nan 0.000 0.563 51 A N -3.045 119.744 122.820 -0.051 0.000 1.693 51 A HA -0.229 4.092 4.320 0.000 0.000 0.227 51 A C 2.368 180.022 177.584 0.117 0.000 0.457 51 A CA 2.869 54.922 52.037 0.027 0.000 1.106 51 A CB -2.208 16.887 19.000 0.157 0.000 1.453 51 A HN 2.562 nan 8.150 nan 0.000 0.714 52 S N -2.743 112.977 115.700 0.034 0.000 2.733 52 S HA 0.505 4.975 4.470 0.000 0.000 0.247 52 S C 0.095 174.587 174.600 -0.180 0.000 1.043 52 S CA 0.374 58.543 58.200 -0.052 0.000 1.066 52 S CB 0.115 63.252 63.200 -0.105 0.000 1.045 52 S HN 0.802 nan 8.310 nan 0.000 0.586 53 Y N 1.928 122.090 120.300 -0.230 0.000 2.326 53 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 53 Y C 0.142 175.889 175.900 -0.256 0.000 1.023 53 Y CA -0.866 57.036 58.100 -0.330 0.000 1.143 53 Y CB 1.071 39.152 38.460 -0.632 0.000 1.183 53 Y HN 0.180 nan 8.280 nan 0.000 0.485 54 L N 5.984 127.248 121.223 0.069 0.000 2.385 54 L HA 0.009 4.349 4.340 0.000 0.000 0.281 54 L C -0.296 176.713 176.870 0.231 0.000 1.106 54 L CA -0.248 54.663 54.840 0.119 0.000 0.856 54 L CB -0.096 42.010 42.059 0.078 0.000 1.186 54 L HN 0.619 nan 8.230 nan 0.000 0.453 55 Y N 4.193 124.615 120.300 0.203 0.000 2.712 55 Y HA -0.074 4.476 4.550 0.000 0.000 0.333 55 Y C 0.966 176.943 175.900 0.130 0.000 1.225 55 Y CA -0.162 58.086 58.100 0.247 0.000 1.499 55 Y CB 0.709 39.280 38.460 0.185 0.000 1.288 55 Y HN 0.669 nan 8.280 nan 0.000 0.575 56 S N 4.212 119.523 115.700 -0.649 0.000 2.568 56 S HA 0.374 4.845 4.470 0.000 0.000 0.282 56 S C 1.197 175.615 174.600 -0.303 0.000 1.338 56 S CA 0.233 58.199 58.200 -0.390 0.000 1.045 56 S CB 0.365 63.344 63.200 -0.369 0.000 0.873 56 S HN 1.798 nan 8.310 nan 0.000 0.516 57 G N 1.493 110.223 108.800 -0.116 0.000 2.241 57 G HA2 -0.244 3.716 3.960 0.000 0.000 0.244 57 G HA3 -0.244 3.716 3.960 0.000 0.000 0.244 57 G C 0.108 175.015 174.900 0.011 0.000 0.998 57 G CA 0.008 45.086 45.100 -0.038 0.000 0.621 57 G HN 1.320 nan 8.290 nan 0.000 0.519 58 V N 3.362 123.287 119.914 0.019 0.000 2.488 58 V HA 0.403 4.523 4.120 0.000 0.000 0.277 58 V C -1.217 174.922 176.094 0.074 0.000 1.046 58 V CA -1.108 61.205 62.300 0.021 0.000 0.986 58 V CB 1.053 32.871 31.823 -0.009 0.000 0.989 58 V HN 0.194 nan 8.190 nan 0.000 0.475 59 P HA 0.019 nan 4.420 nan 0.000 0.265 59 P C 0.937 178.365 177.300 0.214 0.000 1.187 59 P CA 0.211 63.422 63.100 0.185 0.000 0.766 59 P CB 0.451 32.306 31.700 0.259 0.000 0.820 60 S N 3.154 118.923 115.700 0.115 0.000 2.442 60 S HA -0.191 4.279 4.470 0.000 0.000 0.236 60 S C 1.480 176.112 174.600 0.054 0.000 1.007 60 S CA 0.622 58.868 58.200 0.076 0.000 0.965 60 S CB -0.602 62.617 63.200 0.031 0.000 0.773 60 S HN 0.422 nan 8.310 nan 0.000 0.504 61 R N 0.354 120.874 120.500 0.035 0.000 2.185 61 R HA -0.039 4.301 4.340 0.000 0.000 0.247 61 R C -0.184 175.974 176.300 -0.236 0.000 1.159 61 R CA 0.851 56.880 56.100 -0.119 0.000 0.988 61 R CB -0.587 29.596 30.300 -0.194 0.000 0.871 61 R HN 0.448 nan 8.270 nan 0.000 0.458 62 F N 0.700 120.609 119.950 -0.069 0.000 2.385 62 F HA 0.221 4.748 4.527 0.000 0.000 0.336 62 F C 0.820 176.564 175.800 -0.093 0.000 1.100 62 F CA -0.355 57.587 58.000 -0.096 0.000 1.116 62 F CB 1.474 40.437 39.000 -0.062 0.000 1.166 62 F HN -0.064 nan 8.300 nan 0.000 0.511 63 S N 0.685 116.409 115.700 0.041 0.000 2.615 63 S HA 0.906 5.376 4.470 0.000 0.000 0.269 63 S C -0.830 173.739 174.600 -0.053 0.000 1.161 63 S CA -0.683 57.512 58.200 -0.008 0.000 0.817 63 S CB 1.546 64.722 63.200 -0.040 0.000 1.131 63 S HN 0.976 nan 8.310 nan 0.000 0.467 64 G N -0.134 108.651 108.800 -0.025 0.000 2.569 64 G HA2 0.829 4.789 3.960 0.000 0.000 0.300 64 G HA3 0.829 4.789 3.960 0.000 0.000 0.300 64 G C -0.673 174.271 174.900 0.074 0.000 1.269 64 G CA -0.301 44.816 45.100 0.029 0.000 0.959 64 G HN 1.859 nan 8.290 nan 0.000 0.478 65 S N -1.555 114.250 115.700 0.176 0.000 2.636 65 S HA 0.896 5.366 4.470 0.000 0.000 0.268 65 S C 0.025 174.805 174.600 0.299 0.000 1.159 65 S CA 0.513 58.817 58.200 0.174 0.000 0.815 65 S CB 1.274 64.524 63.200 0.082 0.000 1.130 65 S HN 2.789 nan 8.310 nan 0.000 0.471 66 G N 0.160 109.070 108.800 0.184 0.000 2.710 66 G HA2 0.421 4.381 3.960 0.000 0.000 0.668 66 G HA3 0.421 4.381 3.960 0.000 0.000 0.668 66 G C -0.309 174.627 174.900 0.060 0.000 1.320 66 G CA 0.275 45.415 45.100 0.067 0.000 0.860 66 G HN 2.504 nan 8.290 nan 0.000 0.538 67 S N -1.749 113.731 115.700 -0.366 0.000 2.636 67 S HA 0.900 5.370 4.470 0.000 0.000 0.268 67 S C 1.584 175.861 174.600 -0.539 0.000 1.159 67 S CA 0.589 58.658 58.200 -0.218 0.000 0.815 67 S CB 1.148 64.345 63.200 -0.006 0.000 1.130 67 S HN 2.928 nan 8.310 nan 0.000 0.471 68 G N 1.609 110.329 108.800 -0.133 0.000 3.282 68 G HA2 -0.450 3.510 3.960 0.000 0.000 0.367 68 G HA3 -0.450 3.510 3.960 0.000 0.000 0.367 68 G C 1.140 175.909 174.900 -0.218 0.000 1.377 68 G CA 2.591 47.622 45.100 -0.115 0.000 1.254 68 G HN 1.759 nan 8.290 nan 0.000 0.717 69 T N -0.496 113.879 114.554 -0.299 0.000 2.925 69 T HA 0.325 4.675 4.350 0.000 0.000 0.245 69 T C 0.623 175.146 174.700 -0.294 0.000 1.025 69 T CA 1.377 63.353 62.100 -0.207 0.000 1.149 69 T CB 0.120 68.910 68.868 -0.130 0.000 0.866 69 T HN 0.543 nan 8.240 nan 0.000 0.437 70 D N 0.101 120.228 120.400 -0.455 0.000 2.350 70 D HA 0.632 5.272 4.640 0.000 0.000 0.245 70 D C -1.462 174.513 176.300 -0.543 0.000 1.036 70 D CA -0.431 53.377 54.000 -0.320 0.000 0.848 70 D CB 1.388 42.101 40.800 -0.145 0.000 1.307 70 D HN 0.078 nan 8.370 nan 0.000 0.469 71 F N 0.299 120.320 119.950 0.118 0.000 2.581 71 F HA 0.464 4.991 4.527 0.000 0.000 0.311 71 F C -0.164 175.855 175.800 0.366 0.000 1.113 71 F CA -0.669 57.460 58.000 0.214 0.000 0.935 71 F CB 2.593 41.690 39.000 0.163 0.000 1.232 71 F HN 0.036 nan 8.300 nan 0.000 0.445 72 T N 4.231 119.109 114.554 0.539 0.000 2.847 72 T HA 0.489 4.839 4.350 0.000 0.000 0.291 72 T C -1.064 173.676 174.700 0.066 0.000 0.998 72 T CA -0.383 61.880 62.100 0.272 0.000 0.967 72 T CB 0.932 69.871 68.868 0.118 0.000 0.954 72 T HN 0.448 nan 8.240 nan 0.000 0.441 73 L N 4.108 125.105 121.223 -0.376 0.000 2.399 73 L HA 0.770 5.110 4.340 0.000 0.000 0.266 73 L C -0.366 176.247 176.870 -0.430 0.000 1.114 73 L CA 0.392 54.763 54.840 -0.782 0.000 0.804 73 L CB 1.272 42.326 42.059 -1.675 0.000 1.146 73 L HN 0.612 nan 8.230 nan 0.000 0.451 74 T N 5.647 119.989 114.554 -0.352 0.000 3.355 74 T HA 0.458 4.809 4.350 0.000 0.000 0.324 74 T C -0.532 173.978 174.700 -0.317 0.000 0.932 74 T CA -0.231 61.705 62.100 -0.274 0.000 1.032 74 T CB 0.353 69.114 68.868 -0.179 0.000 1.027 74 T HN 0.438 nan 8.240 nan 0.000 0.456 75 I N 2.685 123.011 120.570 -0.406 0.000 2.304 75 I HA 0.257 4.427 4.170 0.000 0.000 0.291 75 I C 1.655 177.558 176.117 -0.357 0.000 1.018 75 I CA -0.687 60.290 61.300 -0.537 0.000 1.260 75 I CB 1.520 39.098 38.000 -0.704 0.000 1.390 75 I HN 0.727 nan 8.210 nan 0.000 0.475 76 S N 2.993 118.512 115.700 -0.301 0.000 2.395 76 S HA -0.042 4.428 4.470 0.000 0.000 0.225 76 S C 0.969 175.465 174.600 -0.174 0.000 1.027 76 S CA 0.286 58.368 58.200 -0.196 0.000 0.965 76 S CB 0.131 63.241 63.200 -0.150 0.000 0.812 76 S HN 0.603 nan 8.310 nan 0.000 0.482 77 S N 0.799 116.380 115.700 -0.200 0.000 2.461 77 S HA 0.478 4.948 4.470 0.000 0.000 0.216 77 S C -0.835 173.653 174.600 -0.186 0.000 1.201 77 S CA -0.782 57.326 58.200 -0.154 0.000 1.171 77 S CB 0.186 63.321 63.200 -0.108 0.000 1.169 77 S HN 0.431 nan 8.310 nan 0.000 0.456 78 L N 4.255 125.354 121.223 -0.208 0.000 2.525 78 L HA 0.282 4.622 4.340 0.000 0.000 0.278 78 L C 0.213 176.968 176.870 -0.192 0.000 1.218 78 L CA 1.356 56.036 54.840 -0.267 0.000 0.878 78 L CB 0.458 42.340 42.059 -0.294 0.000 1.127 78 L HN 0.595 nan 8.230 nan 0.000 0.492 79 Q N 5.311 124.987 119.800 -0.207 0.000 2.359 79 Q HA 0.370 4.710 4.340 0.000 0.000 0.275 79 Q C -1.860 174.128 176.000 -0.020 0.000 1.082 79 Q CA -1.771 53.988 55.803 -0.073 0.000 0.849 79 Q CB 1.414 30.134 28.738 -0.031 0.000 1.377 79 Q HN 0.372 nan 8.270 nan 0.000 0.452 80 P HA -0.188 nan 4.420 nan 0.000 0.217 80 P C 0.282 177.746 177.300 0.274 0.000 1.148 80 P CA 1.541 64.810 63.100 0.282 0.000 0.828 80 P CB 0.391 32.192 31.700 0.169 0.000 0.783 81 E N -0.796 119.492 120.200 0.147 0.000 2.274 81 E HA -0.118 4.232 4.350 0.000 0.000 0.194 81 E C 1.075 177.765 176.600 0.149 0.000 0.996 81 E CA 0.869 57.356 56.400 0.144 0.000 0.840 81 E CB -0.641 29.133 29.700 0.122 0.000 0.772 81 E HN 0.313 nan 8.360 nan 0.000 0.491 82 D N -0.117 120.312 120.400 0.049 0.000 2.349 82 D HA -0.016 4.624 4.640 0.000 0.000 0.224 82 D C -0.517 175.803 176.300 0.033 0.000 1.029 82 D CA 0.254 54.296 54.000 0.071 0.000 0.879 82 D CB -0.109 40.625 40.800 -0.110 0.000 0.906 82 D HN 0.107 nan 8.370 nan 0.000 0.528 83 F N 1.167 121.227 119.950 0.183 0.000 2.468 83 F HA 0.456 4.983 4.527 0.000 0.000 0.356 83 F C 0.928 176.801 175.800 0.122 0.000 1.167 83 F CA -0.391 57.706 58.000 0.161 0.000 1.135 83 F CB 0.250 39.309 39.000 0.098 0.000 1.197 83 F HN -0.155 nan 8.300 nan 0.000 0.569 84 A N 1.784 124.761 122.820 0.262 0.000 2.791 84 A HA 0.821 5.141 4.320 0.000 0.000 0.309 84 A C -0.826 176.765 177.584 0.012 0.000 1.200 84 A CA -0.733 51.327 52.037 0.039 0.000 0.635 84 A CB 0.874 19.748 19.000 -0.209 0.000 1.393 84 A HN 0.277 nan 8.150 nan 0.000 0.557 85 T N 0.738 115.218 114.554 -0.124 0.000 2.797 85 T HA 0.621 4.971 4.350 0.000 0.000 0.279 85 T C -1.736 172.801 174.700 -0.272 0.000 0.991 85 T CA 0.276 62.312 62.100 -0.107 0.000 0.979 85 T CB 0.390 69.220 68.868 -0.064 0.000 0.943 85 T HN 0.324 nan 8.240 nan 0.000 0.444 86 Y N 2.216 122.486 120.300 -0.050 0.000 2.328 86 Y HA 0.513 5.063 4.550 0.000 0.000 0.337 86 Y C -0.418 175.516 175.900 0.057 0.000 0.966 86 Y CA -0.951 57.220 58.100 0.119 0.000 1.136 86 Y CB 0.909 39.465 38.460 0.160 0.000 1.170 86 Y HN 0.594 nan 8.280 nan 0.000 0.470 87 Y N 1.954 122.540 120.300 0.478 0.000 2.457 87 Y HA 0.582 5.132 4.550 0.000 0.000 0.333 87 Y C 0.415 176.629 175.900 0.523 0.000 1.119 87 Y CA -1.133 57.240 58.100 0.456 0.000 1.143 87 Y CB 1.315 39.973 38.460 0.330 0.000 1.230 87 Y HN 0.712 nan 8.280 nan 0.000 0.469 88 c N 1.068 119.903 118.600 0.392 0.000 2.486 88 c HA 0.885 5.455 4.570 0.000 0.000 0.348 88 c C -0.600 173.487 174.090 -0.004 0.000 1.203 88 c CA -0.462 55.756 56.329 -0.185 0.000 1.911 88 c CB 1.471 43.488 42.510 -0.822 0.000 2.340 88 c HN 0.959 nan 8.230 nan 0.000 0.511 92 S N 2.189 117.807 115.700 -0.135 0.000 2.573 92 S HA 0.704 5.174 4.470 0.000 0.000 0.244 92 S C 0.457 175.026 174.600 -0.052 0.000 0.984 92 S CA 0.302 58.447 58.200 -0.092 0.000 1.001 92 S CB -0.100 63.058 63.200 -0.069 0.000 0.788 92 S HN 1.112 nan 8.310 nan 0.000 0.456 93 A N 0.712 123.498 122.820 -0.057 0.000 2.793 93 A HA 0.878 5.198 4.320 0.000 0.000 0.236 93 A C -0.325 177.236 177.584 -0.039 0.000 1.242 93 A CA -0.812 51.206 52.037 -0.032 0.000 0.885 93 A CB 0.904 19.885 19.000 -0.033 0.000 1.436 93 A HN 0.319 nan 8.150 nan 0.000 0.483 94 S N 1.558 117.243 115.700 -0.025 0.000 2.530 94 S HA 0.620 5.090 4.470 0.000 0.000 0.322 94 S C -2.316 172.271 174.600 -0.022 0.000 1.085 94 S CA -1.036 57.150 58.200 -0.023 0.000 1.096 94 S CB 0.567 63.761 63.200 -0.010 0.000 0.988 94 S HN 0.598 nan 8.310 nan 0.000 0.466 95 P HA 0.357 nan 4.420 nan 0.000 0.274 95 P C -1.035 176.228 177.300 -0.061 0.000 1.246 95 P CA -0.585 62.494 63.100 -0.036 0.000 0.795 95 P CB 0.617 32.302 31.700 -0.026 0.000 1.006 96 A N 1.103 123.870 122.820 -0.089 0.000 3.175 96 A HA 0.373 4.693 4.320 0.000 0.000 0.289 96 A C 0.425 177.875 177.584 -0.222 0.000 1.429 96 A CA -0.395 51.552 52.037 -0.150 0.000 1.155 96 A CB -1.018 17.885 19.000 -0.162 0.000 1.169 96 A HN 0.483 nan 8.150 nan 0.000 0.574 97 T N 1.230 115.694 114.554 -0.150 0.000 2.907 97 T HA 0.418 4.768 4.350 0.000 0.000 0.298 97 T C -0.102 174.518 174.700 -0.132 0.000 1.017 97 T CA 0.347 62.389 62.100 -0.096 0.000 1.118 97 T CB 0.269 69.126 68.868 -0.017 0.000 0.948 97 T HN 0.307 nan 8.240 nan 0.000 0.531 98 F N 1.132 121.076 119.950 -0.008 0.000 2.380 98 F HA 0.512 5.040 4.527 0.000 0.000 0.325 98 F C 1.386 177.229 175.800 0.072 0.000 1.136 98 F CA -0.193 57.822 58.000 0.025 0.000 1.171 98 F CB 0.500 39.491 39.000 -0.016 0.000 1.230 98 F HN 0.657 nan 8.300 nan 0.000 0.554 99 G N 0.405 109.428 108.800 0.372 0.000 2.616 99 G HA2 0.121 4.081 3.960 0.000 0.000 0.268 99 G HA3 0.121 4.081 3.960 0.000 0.000 0.268 99 G C 0.213 175.322 174.900 0.350 0.000 1.213 99 G CA -0.433 44.837 45.100 0.283 0.000 0.926 99 G HN 0.704 nan 8.290 nan 0.000 0.523 100 Q N -0.672 119.265 119.800 0.229 0.000 2.451 100 Q HA 0.281 4.622 4.340 0.000 0.000 0.206 100 Q C 0.994 177.080 176.000 0.144 0.000 0.947 100 Q CA 0.661 56.586 55.803 0.203 0.000 0.937 100 Q CB -0.157 28.655 28.738 0.124 0.000 1.025 100 Q HN 1.138 nan 8.270 nan 0.000 0.511 101 G N -0.122 108.663 108.800 -0.025 0.000 2.788 101 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 101 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 101 G C -0.682 174.111 174.900 -0.178 0.000 1.147 101 G CA -0.410 44.383 45.100 -0.511 0.000 0.755 101 G HN 0.074 nan 8.290 nan 0.000 0.634 102 T N 2.215 116.685 114.554 -0.140 0.000 2.930 102 T HA 0.440 4.790 4.350 0.000 0.000 0.313 102 T C 0.219 174.969 174.700 0.083 0.000 1.019 102 T CA -0.551 61.567 62.100 0.030 0.000 1.004 102 T CB 1.102 70.035 68.868 0.108 0.000 0.987 102 T HN 0.688 nan 8.240 nan 0.000 0.456 103 K N 2.987 123.431 120.400 0.074 0.000 2.297 103 K HA 0.478 4.798 4.320 0.000 0.000 0.286 103 K C -0.556 176.153 176.600 0.182 0.000 1.053 103 K CA -0.417 55.944 56.287 0.122 0.000 0.940 103 K CB 0.577 33.135 32.500 0.096 0.000 1.019 103 K HN 0.288 nan 8.250 nan 0.000 0.475 104 V N 4.969 125.042 119.914 0.265 0.000 2.333 104 V HA 0.184 4.304 4.120 0.000 0.000 0.274 104 V C -0.280 176.061 176.094 0.411 0.000 1.028 104 V CA -0.531 61.957 62.300 0.313 0.000 0.851 104 V CB 1.021 33.023 31.823 0.299 0.000 1.000 104 V HN 0.817 nan 8.190 nan 0.000 0.456 105 E N 2.826 123.222 120.200 0.328 0.000 2.222 105 E HA 0.503 4.853 4.350 0.000 0.000 0.272 105 E C -0.559 176.134 176.600 0.155 0.000 0.982 105 E CA -0.913 55.633 56.400 0.243 0.000 0.842 105 E CB 2.508 32.370 29.700 0.269 0.000 1.144 105 E HN 0.590 nan 8.360 nan 0.000 0.397 106 I N 1.859 122.296 120.570 -0.222 0.000 2.575 106 I HA 0.068 4.238 4.170 0.000 0.000 0.285 106 I C -0.358 175.687 176.117 -0.120 0.000 1.085 106 I CA 0.113 61.140 61.300 -0.455 0.000 1.403 106 I CB 0.535 37.981 38.000 -0.923 0.000 1.409 106 I HN 0.288 nan 8.210 nan 0.000 0.557 107 K N 7.681 128.038 120.400 -0.073 0.000 2.227 107 K HA 0.403 4.723 4.320 0.000 0.000 0.280 107 K C -0.593 175.844 176.600 -0.272 0.000 1.041 107 K CA -0.620 55.638 56.287 -0.048 0.000 0.905 107 K CB 0.605 33.135 32.500 0.050 0.000 1.068 107 K HN 0.718 nan 8.250 nan 0.000 0.470 108 R N 1.811 121.921 120.500 -0.650 0.000 2.888 108 R HA 0.279 4.619 4.340 0.000 0.000 0.266 108 R C -0.402 175.582 176.300 -0.526 0.000 1.020 108 R CA -0.500 55.190 56.100 -0.684 0.000 0.963 108 R CB 1.656 31.386 30.300 -0.951 0.000 1.197 108 R HN 0.893 nan 8.270 nan 0.000 0.481 109 T N -1.156 113.253 114.554 -0.241 0.000 2.754 109 T HA 0.255 4.605 4.350 0.000 0.000 0.286 109 T C 0.448 175.185 174.700 0.062 0.000 0.997 109 T CA -0.745 61.327 62.100 -0.047 0.000 0.982 109 T CB 0.677 69.536 68.868 -0.015 0.000 1.027 109 T HN 0.215 nan 8.240 nan 0.000 0.529 110 V N 0.785 120.803 119.914 0.173 0.000 2.686 110 V HA 0.590 4.710 4.120 0.000 0.000 0.295 110 V C 0.580 176.801 176.094 0.213 0.000 1.055 110 V CA -0.591 61.879 62.300 0.284 0.000 1.050 110 V CB 0.082 32.043 31.823 0.230 0.000 0.984 110 V HN 1.266 nan 8.190 nan 0.000 0.482 111 A N 3.320 126.303 122.820 0.272 0.000 2.422 111 A HA 0.841 5.162 4.320 0.000 0.000 0.302 111 A C -0.063 177.595 177.584 0.123 0.000 1.041 111 A CA -0.369 51.768 52.037 0.168 0.000 0.708 111 A CB 1.450 20.533 19.000 0.139 0.000 1.257 111 A HN 1.480 nan 8.150 nan 0.000 0.414 112 A N 3.911 126.770 122.820 0.065 0.000 2.451 112 A HA 0.584 4.904 4.320 0.000 0.000 0.266 112 A C -2.228 175.347 177.584 -0.015 0.000 1.119 112 A CA -1.059 50.980 52.037 0.003 0.000 0.786 112 A CB -0.617 18.387 19.000 0.007 0.000 1.061 112 A HN 0.533 nan 8.150 nan 0.000 0.503 113 P HA 0.119 nan 4.420 nan 0.000 0.271 113 P C -0.147 177.129 177.300 -0.040 0.000 1.233 113 P CA 0.131 63.220 63.100 -0.018 0.000 0.764 113 P CB 0.690 32.258 31.700 -0.220 0.000 0.825 114 S N 1.783 117.498 115.700 0.026 0.000 2.572 114 S HA 0.308 4.778 4.470 0.000 0.000 0.279 114 S C 0.357 174.859 174.600 -0.164 0.000 1.341 114 S CA -0.321 57.837 58.200 -0.070 0.000 1.043 114 S CB 0.331 63.602 63.200 0.117 0.000 0.887 114 S HN 0.262 nan 8.310 nan 0.000 0.516 115 V N 2.931 122.521 119.914 -0.541 0.000 2.789 115 V HA 0.663 4.783 4.120 0.000 0.000 0.311 115 V C -1.221 174.345 176.094 -0.880 0.000 1.073 115 V CA -0.781 61.247 62.300 -0.453 0.000 0.921 115 V CB 1.395 33.045 31.823 -0.288 0.000 1.009 115 V HN 0.790 nan 8.190 nan 0.000 0.426 116 F N 3.242 123.135 119.950 -0.095 0.000 2.607 116 F HA 0.610 5.137 4.527 0.000 0.000 0.322 116 F C -0.452 175.151 175.800 -0.329 0.000 1.176 116 F CA -0.451 57.400 58.000 -0.248 0.000 0.977 116 F CB 1.771 40.579 39.000 -0.321 0.000 1.242 116 F HN 0.334 nan 8.300 nan 0.000 0.465 117 I N 3.157 123.632 120.570 -0.158 0.000 2.532 117 I HA 0.492 4.662 4.170 0.000 0.000 0.292 117 I C -1.280 174.651 176.117 -0.311 0.000 1.014 117 I CA -0.481 60.801 61.300 -0.030 0.000 1.340 117 I CB 0.449 38.575 38.000 0.209 0.000 1.422 117 I HN 0.361 nan 8.210 nan 0.000 0.528 118 F N 7.754 127.829 119.950 0.210 0.000 2.612 118 F HA 0.470 4.997 4.527 0.000 0.000 0.332 118 F C -2.218 173.562 175.800 -0.033 0.000 1.167 118 F CA -1.915 56.116 58.000 0.051 0.000 0.970 118 F CB 1.287 40.334 39.000 0.078 0.000 1.234 118 F HN 0.320 nan 8.300 nan 0.000 0.453 119 P HA 0.274 nan 4.420 nan 0.000 0.276 119 P C -2.660 174.575 177.300 -0.109 0.000 1.244 119 P CA -1.559 61.353 63.100 -0.314 0.000 0.801 119 P CB 0.357 31.562 31.700 -0.824 0.000 1.006 120 P HA 0.022 nan 4.420 nan 0.000 0.268 120 P C 0.203 177.446 177.300 -0.096 0.000 1.208 120 P CA 0.190 63.198 63.100 -0.153 0.000 0.777 120 P CB 0.037 31.555 31.700 -0.304 0.000 0.875 121 S N 0.308 115.961 115.700 -0.077 0.000 2.603 121 S HA 0.126 4.596 4.470 0.000 0.000 0.268 121 S C 0.753 175.330 174.600 -0.037 0.000 1.317 121 S CA -0.497 57.672 58.200 -0.050 0.000 1.012 121 S CB 0.459 63.630 63.200 -0.049 0.000 0.926 121 S HN 0.366 nan 8.310 nan 0.000 0.539 122 D N 0.689 121.079 120.400 -0.017 0.000 2.218 122 D HA -0.108 4.532 4.640 0.000 0.000 0.204 122 D C 1.605 177.898 176.300 -0.011 0.000 0.976 122 D CA 1.122 55.120 54.000 -0.003 0.000 0.853 122 D CB -0.167 40.635 40.800 0.005 0.000 0.939 122 D HN 0.828 nan 8.370 nan 0.000 0.481 123 E N 0.606 120.793 120.200 -0.021 0.000 2.077 123 E HA -0.215 4.135 4.350 0.000 0.000 0.193 123 E C 2.060 178.642 176.600 -0.030 0.000 0.989 123 E CA 0.864 57.250 56.400 -0.023 0.000 0.800 123 E CB 0.098 29.782 29.700 -0.027 0.000 0.746 123 E HN 0.228 nan 8.360 nan 0.000 0.452 124 Q N -0.180 119.593 119.800 -0.044 0.000 2.123 124 Q HA -0.144 4.196 4.340 0.000 0.000 0.199 124 Q C 1.976 177.944 176.000 -0.054 0.000 0.966 124 Q CA 0.761 56.530 55.803 -0.057 0.000 0.845 124 Q CB 0.104 28.793 28.738 -0.082 0.000 0.907 124 Q HN 0.234 nan 8.270 nan 0.000 0.439 125 L N 1.149 122.343 121.223 -0.048 0.000 2.191 125 L HA -0.123 4.217 4.340 0.000 0.000 0.212 125 L C 2.079 178.945 176.870 -0.006 0.000 1.103 125 L CA 1.602 56.426 54.840 -0.026 0.000 0.769 125 L CB -0.840 41.228 42.059 0.014 0.000 0.908 125 L HN 0.219 nan 8.230 nan 0.000 0.438 126 K N -1.192 119.203 120.400 -0.008 0.000 2.283 126 K HA -0.065 4.255 4.320 0.000 0.000 0.202 126 K C 2.174 178.769 176.600 -0.008 0.000 1.048 126 K CA 0.746 57.031 56.287 -0.004 0.000 0.948 126 K CB 0.001 32.498 32.500 -0.005 0.000 0.742 126 K HN 0.155 nan 8.250 nan 0.000 0.458 127 S N -1.018 114.673 115.700 -0.016 0.000 2.489 127 S HA 0.026 4.496 4.470 0.000 0.000 0.228 127 S C 1.343 175.934 174.600 -0.015 0.000 0.995 127 S CA 1.096 59.286 58.200 -0.018 0.000 0.934 127 S CB 0.166 63.350 63.200 -0.025 0.000 0.771 127 S HN 0.589 nan 8.310 nan 0.000 0.522 128 G N 0.317 109.108 108.800 -0.014 0.000 2.313 128 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 128 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 128 G C 0.428 175.317 174.900 -0.018 0.000 1.023 128 G CA 0.272 45.366 45.100 -0.009 0.000 0.626 128 G HN 0.838 nan 8.290 nan 0.000 0.503 129 T N -0.919 113.615 114.554 -0.034 0.000 2.828 129 T HA 0.731 5.081 4.350 0.000 0.000 0.290 129 T C 0.085 174.728 174.700 -0.094 0.000 1.019 129 T CA 0.643 62.712 62.100 -0.052 0.000 1.031 129 T CB 2.091 70.928 68.868 -0.051 0.000 1.001 129 T HN 1.928 nan 8.240 nan 0.000 0.531 130 A N 1.410 124.150 122.820 -0.133 0.000 2.679 130 A HA 0.597 4.917 4.320 0.000 0.000 0.288 130 A C -0.087 177.348 177.584 -0.249 0.000 1.160 130 A CA -0.753 51.128 52.037 -0.260 0.000 0.763 130 A CB 0.995 19.756 19.000 -0.398 0.000 1.270 130 A HN 0.696 nan 8.150 nan 0.000 0.417 131 S N 0.869 116.444 115.700 -0.208 0.000 2.480 131 S HA 0.633 5.103 4.470 0.000 0.000 0.286 131 S C -0.154 174.353 174.600 -0.154 0.000 1.180 131 S CA -0.329 57.775 58.200 -0.160 0.000 1.075 131 S CB 1.056 64.197 63.200 -0.099 0.000 0.996 131 S HN 0.718 nan 8.310 nan 0.000 0.487 132 V N 4.302 124.126 119.914 -0.150 0.000 2.588 132 V HA 0.575 4.695 4.120 0.000 0.000 0.304 132 V C -0.409 175.758 176.094 0.123 0.000 1.042 132 V CA -0.783 61.503 62.300 -0.023 0.000 0.877 132 V CB 1.665 33.458 31.823 -0.049 0.000 0.996 132 V HN 0.613 nan 8.190 nan 0.000 0.425 133 V N 2.794 122.947 119.914 0.399 0.000 2.667 133 V HA 0.590 4.710 4.120 0.000 0.000 0.308 133 V C -0.242 176.290 176.094 0.730 0.000 1.048 133 V CA -0.530 62.092 62.300 0.536 0.000 0.928 133 V CB 1.939 33.966 31.823 0.341 0.000 1.004 133 V HN 1.055 nan 8.190 nan 0.000 0.444 134 c N 5.780 124.747 118.600 0.612 0.000 2.441 134 c HA 0.834 5.404 4.570 0.000 0.000 0.318 134 c C -0.827 173.436 174.090 0.289 0.000 1.222 134 c CA -0.508 56.005 56.329 0.307 0.000 1.474 134 c CB 0.658 43.090 42.510 -0.130 0.000 2.125 134 c HN 0.888 nan 8.230 nan 0.000 0.479 135 L N 5.816 127.220 121.223 0.302 0.000 2.346 135 L HA 0.831 5.171 4.340 0.000 0.000 0.274 135 L C -1.332 175.684 176.870 0.244 0.000 1.007 135 L CA -0.273 54.763 54.840 0.326 0.000 0.818 135 L CB 1.638 43.984 42.059 0.478 0.000 1.284 135 L HN 0.631 nan 8.230 nan 0.000 0.424 136 L N 4.661 126.031 121.223 0.245 0.000 2.366 136 L HA 0.477 4.818 4.340 0.000 0.000 0.266 136 L C -0.599 176.520 176.870 0.415 0.000 1.010 136 L CA -0.119 54.858 54.840 0.227 0.000 0.879 136 L CB 0.895 42.994 42.059 0.067 0.000 1.228 136 L HN 0.655 nan 8.230 nan 0.000 0.439 137 N N 2.279 121.187 118.700 0.347 0.000 2.434 137 N HA 0.301 5.041 4.740 0.000 0.000 0.272 137 N C -0.462 175.199 175.510 0.252 0.000 1.040 137 N CA -0.178 53.049 53.050 0.295 0.000 0.956 137 N CB 0.404 39.081 38.487 0.316 0.000 1.108 137 N HN 0.455 nan 8.380 nan 0.000 0.481 138 N N 1.703 120.483 118.700 0.133 0.000 2.608 138 N HA -0.220 4.520 4.740 0.000 0.000 0.273 138 N C -1.528 174.048 175.510 0.109 0.000 1.133 138 N CA 1.060 54.132 53.050 0.036 0.000 0.726 138 N CB -1.257 37.256 38.487 0.042 0.000 0.890 138 N HN 0.462 nan 8.380 nan 0.000 0.548 139 F N -1.167 118.817 119.950 0.057 0.000 2.618 139 F HA 0.866 5.393 4.527 0.000 0.000 0.332 139 F C -0.392 175.562 175.800 0.256 0.000 1.061 139 F CA -1.446 56.560 58.000 0.011 0.000 0.974 139 F CB 1.354 40.191 39.000 -0.272 0.000 1.310 139 F HN 0.076 nan 8.300 nan 0.000 0.491 140 Y N 1.953 122.501 120.300 0.412 0.000 2.436 140 Y HA 0.524 5.074 4.550 0.000 0.000 0.327 140 Y C -2.976 173.234 175.900 0.517 0.000 1.138 140 Y CA -2.032 56.331 58.100 0.439 0.000 1.042 140 Y CB 2.418 40.995 38.460 0.196 0.000 1.302 140 Y HN 0.509 nan 8.280 nan 0.000 0.439 141 P HA 0.306 nan 4.420 nan 0.000 0.338 141 P C 0.229 177.510 177.300 -0.031 0.000 1.308 141 P CA -0.042 62.567 63.100 -0.819 0.000 0.753 141 P CB 1.249 32.405 31.700 -0.906 0.000 1.579 142 R N -0.613 119.709 120.500 -0.296 0.000 2.105 142 R HA -0.111 4.229 4.340 0.000 0.000 0.239 142 R C 0.240 176.567 176.300 0.046 0.000 1.135 142 R CA 1.245 57.159 56.100 -0.310 0.000 0.967 142 R CB -0.507 29.457 30.300 -0.560 0.000 0.861 142 R HN 0.501 nan 8.270 nan 0.000 0.442 143 E N -0.199 119.965 120.200 -0.059 0.000 2.351 143 E HA 0.226 4.576 4.350 0.000 0.000 0.266 143 E C -1.072 175.492 176.600 -0.061 0.000 1.031 143 E CA 0.471 56.823 56.400 -0.079 0.000 0.911 143 E CB 1.380 30.992 29.700 -0.146 0.000 0.986 143 E HN 0.334 nan 8.360 nan 0.000 0.446 144 A N 3.706 126.495 122.820 -0.051 0.000 2.500 144 A HA 0.376 4.696 4.320 0.000 0.000 0.291 144 A C -1.006 176.520 177.584 -0.095 0.000 1.048 144 A CA -0.855 51.121 52.037 -0.102 0.000 0.791 144 A CB 0.988 19.813 19.000 -0.291 0.000 1.309 144 A HN 0.437 nan 8.150 nan 0.000 0.397 145 K N 1.660 122.004 120.400 -0.094 0.000 2.156 145 K HA 0.689 5.009 4.320 0.000 0.000 0.271 145 K C -0.997 175.540 176.600 -0.104 0.000 0.995 145 K CA -0.374 55.867 56.287 -0.077 0.000 0.890 145 K CB 1.372 33.833 32.500 -0.064 0.000 1.073 145 K HN 0.484 nan 8.250 nan 0.000 0.454 146 V N 4.232 124.092 119.914 -0.091 0.000 2.555 146 V HA 0.327 4.447 4.120 0.000 0.000 0.302 146 V C -0.695 175.323 176.094 -0.127 0.000 1.038 146 V CA -0.759 61.453 62.300 -0.148 0.000 0.887 146 V CB 1.732 33.468 31.823 -0.145 0.000 0.991 146 V HN 0.760 nan 8.190 nan 0.000 0.434 147 Q N 3.156 122.835 119.800 -0.200 0.000 2.275 147 Q HA 0.297 4.637 4.340 0.000 0.000 0.266 147 Q C -1.707 174.199 176.000 -0.157 0.000 1.002 147 Q CA -0.378 55.361 55.803 -0.107 0.000 0.761 147 Q CB 2.442 31.141 28.738 -0.065 0.000 1.255 147 Q HN 0.785 nan 8.270 nan 0.000 0.446 148 W N 3.748 125.052 121.300 0.006 0.000 2.422 148 W HA 0.252 4.912 4.660 0.000 0.000 0.349 148 W C 0.448 176.946 176.519 -0.035 0.000 1.062 148 W CA -0.300 57.050 57.345 0.009 0.000 1.497 148 W CB 0.521 30.006 29.460 0.041 0.000 1.407 148 W HN 0.110 nan 8.180 nan 0.000 0.393 149 K N 2.161 122.628 120.400 0.111 0.000 2.249 149 K HA 0.437 4.757 4.320 0.000 0.000 0.280 149 K C -0.592 175.992 176.600 -0.027 0.000 1.033 149 K CA -0.599 55.698 56.287 0.017 0.000 0.946 149 K CB 1.645 34.127 32.500 -0.030 0.000 1.005 149 K HN 0.080 nan 8.250 nan 0.000 0.469 150 V N 3.677 123.503 119.914 -0.146 0.000 2.385 150 V HA 0.055 4.175 4.120 0.000 0.000 0.277 150 V C -1.083 174.793 176.094 -0.363 0.000 1.012 150 V CA -0.685 61.405 62.300 -0.350 0.000 0.832 150 V CB 0.846 32.375 31.823 -0.489 0.000 1.028 150 V HN 0.886 nan 8.190 nan 0.000 0.436 151 D N 4.067 124.304 120.400 -0.273 0.000 2.739 151 D HA -0.166 4.474 4.640 0.000 0.000 0.240 151 D C 0.652 176.865 176.300 -0.145 0.000 1.114 151 D CA 1.052 54.938 54.000 -0.191 0.000 0.695 151 D CB -1.184 39.492 40.800 -0.207 0.000 1.078 151 D HN 0.793 nan 8.370 nan 0.000 0.434 152 N N -2.926 115.703 118.700 -0.118 0.000 2.778 152 N HA -0.223 4.517 4.740 0.000 0.000 0.249 152 N C -0.033 175.425 175.510 -0.087 0.000 1.069 152 N CA 1.368 54.366 53.050 -0.086 0.000 0.831 152 N CB -1.435 37.012 38.487 -0.067 0.000 1.142 152 N HN 0.701 nan 8.380 nan 0.000 0.573 153 A N 0.359 123.108 122.820 -0.118 0.000 2.540 153 A HA 0.585 4.905 4.320 0.000 0.000 0.340 153 A C 0.567 178.107 177.584 -0.074 0.000 1.424 153 A CA -0.816 51.157 52.037 -0.106 0.000 0.940 153 A CB -0.117 18.790 19.000 -0.156 0.000 1.149 153 A HN 0.334 nan 8.150 nan 0.000 0.505 154 L N -0.219 120.982 121.223 -0.037 0.000 2.483 154 L HA 0.542 4.882 4.340 0.000 0.000 0.276 154 L C 0.191 177.071 176.870 0.017 0.000 1.213 154 L CA 0.175 55.016 54.840 0.002 0.000 0.843 154 L CB -0.085 41.975 42.059 0.003 0.000 1.107 154 L HN 0.533 nan 8.230 nan 0.000 0.487 155 Q N 1.051 120.890 119.800 0.065 0.000 2.241 155 Q HA 0.838 5.178 4.340 0.000 0.000 0.262 155 Q C -0.993 175.048 176.000 0.069 0.000 1.014 155 Q CA -0.189 55.654 55.803 0.065 0.000 0.885 155 Q CB 2.186 30.984 28.738 0.100 0.000 1.311 155 Q HN 0.972 nan 8.270 nan 0.000 0.461 156 S N -0.905 114.825 115.700 0.050 0.000 2.592 156 S HA 0.625 5.095 4.470 0.000 0.000 0.275 156 S C 0.146 174.768 174.600 0.036 0.000 1.169 156 S CA -0.336 57.892 58.200 0.047 0.000 0.958 156 S CB 1.245 64.464 63.200 0.033 0.000 1.095 156 S HN 1.176 nan 8.310 nan 0.000 0.471 157 G N 2.528 111.351 108.800 0.040 0.000 2.141 157 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 157 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 157 G C 0.059 174.970 174.900 0.019 0.000 0.982 157 G CA 0.274 45.391 45.100 0.028 0.000 0.662 157 G HN 1.423 nan 8.290 nan 0.000 0.527 158 N N -1.199 117.510 118.700 0.015 0.000 2.377 158 N HA 0.406 5.146 4.740 0.000 0.000 0.259 158 N C 0.080 175.563 175.510 -0.045 0.000 1.332 158 N CA 0.221 53.263 53.050 -0.014 0.000 0.877 158 N CB 0.958 39.433 38.487 -0.020 0.000 1.299 158 N HN 0.706 nan 8.380 nan 0.000 0.501 159 S N -0.235 115.469 115.700 0.005 0.000 2.564 159 S HA 0.470 4.940 4.470 0.000 0.000 0.274 159 S C -1.253 173.393 174.600 0.076 0.000 1.124 159 S CA -0.516 57.704 58.200 0.033 0.000 0.869 159 S CB 2.797 66.092 63.200 0.159 0.000 1.105 159 S HN 0.242 nan 8.310 nan 0.000 0.472 160 Q N 0.406 120.264 119.800 0.096 0.000 2.528 160 Q HA 0.638 4.978 4.340 0.000 0.000 0.289 160 Q C -1.443 174.636 176.000 0.131 0.000 1.091 160 Q CA -0.860 54.999 55.803 0.094 0.000 0.797 160 Q CB 2.514 31.288 28.738 0.060 0.000 1.466 160 Q HN 0.833 nan 8.270 nan 0.000 0.436 161 E N -0.127 120.138 120.200 0.109 0.000 2.383 161 E HA 0.619 4.969 4.350 0.000 0.000 0.275 161 E C -1.782 174.877 176.600 0.098 0.000 0.918 161 E CA -0.360 56.112 56.400 0.120 0.000 0.764 161 E CB 2.415 32.182 29.700 0.112 0.000 1.252 161 E HN 0.347 nan 8.360 nan 0.000 0.449 162 S N 1.133 116.899 115.700 0.110 0.000 2.536 162 S HA 0.605 5.075 4.470 0.000 0.000 0.271 162 S C -1.588 173.082 174.600 0.117 0.000 1.134 162 S CA -0.561 57.697 58.200 0.097 0.000 0.897 162 S CB 1.482 64.732 63.200 0.085 0.000 1.094 162 S HN 0.277 nan 8.310 nan 0.000 0.473 163 V N 2.653 122.630 119.914 0.105 0.000 2.823 163 V HA 0.687 4.807 4.120 0.000 0.000 0.312 163 V C 0.478 176.636 176.094 0.106 0.000 1.072 163 V CA -0.901 61.474 62.300 0.125 0.000 0.937 163 V CB 1.917 33.807 31.823 0.111 0.000 1.013 163 V HN 0.976 nan 8.190 nan 0.000 0.430 164 T N -0.473 114.150 114.554 0.116 0.000 2.881 164 T HA 0.515 4.865 4.350 0.000 0.000 0.278 164 T C -0.059 174.725 174.700 0.141 0.000 0.982 164 T CA -0.663 61.494 62.100 0.095 0.000 0.989 164 T CB 1.368 70.270 68.868 0.058 0.000 1.058 164 T HN 0.573 nan 8.240 nan 0.000 0.529 165 E N 0.689 120.947 120.200 0.097 0.000 2.409 165 E HA 0.099 4.449 4.350 0.000 0.000 0.257 165 E C 0.194 176.814 176.600 0.034 0.000 1.150 165 E CA -0.198 56.267 56.400 0.108 0.000 0.942 165 E CB 0.427 30.163 29.700 0.060 0.000 0.979 165 E HN 0.755 nan 8.360 nan 0.000 0.447 166 Q N 0.922 120.705 119.800 -0.029 0.000 2.349 166 Q HA -0.053 4.287 4.340 0.000 0.000 0.287 166 Q C -0.680 175.177 176.000 -0.238 0.000 1.044 166 Q CA 0.391 55.985 55.803 -0.349 0.000 0.918 166 Q CB 0.513 29.071 28.738 -0.299 0.000 1.242 166 Q HN 0.287 nan 8.270 nan 0.000 0.405 167 D N 0.659 120.887 120.400 -0.287 0.000 2.339 167 D HA 0.096 4.736 4.640 0.000 0.000 0.245 167 D C 0.256 176.464 176.300 -0.154 0.000 1.115 167 D CA 0.130 54.023 54.000 -0.178 0.000 0.917 167 D CB 1.050 41.751 40.800 -0.165 0.000 1.192 167 D HN 0.564 nan 8.370 nan 0.000 0.428 168 S N 1.478 117.117 115.700 -0.102 0.000 2.387 168 S HA -0.068 4.402 4.470 0.000 0.000 0.226 168 S C 1.557 176.105 174.600 -0.086 0.000 1.026 168 S CA 0.698 58.849 58.200 -0.082 0.000 0.972 168 S CB 0.042 63.214 63.200 -0.047 0.000 0.814 168 S HN 0.423 nan 8.310 nan 0.000 0.477 169 K N 0.464 120.814 120.400 -0.083 0.000 2.168 169 K HA -0.009 4.311 4.320 0.000 0.000 0.201 169 K C 1.009 177.555 176.600 -0.090 0.000 1.049 169 K CA 1.335 57.579 56.287 -0.071 0.000 0.974 169 K CB 0.192 32.660 32.500 -0.052 0.000 0.792 169 K HN 0.339 nan 8.250 nan 0.000 0.463 170 D N -1.495 118.840 120.400 -0.109 0.000 2.469 170 D HA 0.026 4.666 4.640 0.000 0.000 0.213 170 D C -0.392 175.802 176.300 -0.177 0.000 1.135 170 D CA 0.066 53.994 54.000 -0.121 0.000 0.834 170 D CB 0.518 41.266 40.800 -0.087 0.000 1.009 170 D HN -0.097 nan 8.370 nan 0.000 0.507 171 S N -0.193 115.377 115.700 -0.216 0.000 3.711 171 S HA -0.135 4.335 4.470 0.000 0.000 0.374 171 S C 0.361 174.761 174.600 -0.333 0.000 0.969 171 S CA 0.875 58.896 58.200 -0.299 0.000 1.198 171 S CB -2.744 60.265 63.200 -0.318 0.000 0.903 171 S HN 0.832 nan 8.310 nan 0.000 0.493 172 T N -1.778 112.573 114.554 -0.338 0.000 2.927 172 T HA 0.817 5.167 4.350 0.000 0.000 0.286 172 T C -0.385 173.929 174.700 -0.644 0.000 1.040 172 T CA -0.844 61.051 62.100 -0.342 0.000 1.010 172 T CB 1.157 69.920 68.868 -0.176 0.000 1.177 172 T HN 0.200 nan 8.240 nan 0.000 0.546 173 Y N -0.570 119.478 120.300 -0.420 0.000 2.587 173 Y HA 0.703 5.253 4.550 0.000 0.000 0.337 173 Y C 0.389 175.792 175.900 -0.829 0.000 1.065 173 Y CA -0.949 56.801 58.100 -0.583 0.000 1.126 173 Y CB 2.323 40.404 38.460 -0.631 0.000 1.279 173 Y HN 0.776 nan 8.280 nan 0.000 0.489 174 S N 1.711 117.266 115.700 -0.241 0.000 2.540 174 S HA 0.684 5.154 4.470 0.000 0.000 0.275 174 S C -1.717 173.035 174.600 0.255 0.000 1.123 174 S CA -0.774 57.451 58.200 0.041 0.000 0.907 174 S CB 1.796 65.048 63.200 0.088 0.000 1.081 174 S HN 0.561 nan 8.310 nan 0.000 0.476 175 L N 0.141 121.644 121.223 0.467 0.000 2.370 175 L HA 0.972 5.312 4.340 0.000 0.000 0.266 175 L C -0.495 176.520 176.870 0.242 0.000 1.002 175 L CA -0.383 54.649 54.840 0.320 0.000 0.818 175 L CB 2.085 44.346 42.059 0.338 0.000 1.325 175 L HN 0.556 nan 8.230 nan 0.000 0.418 176 S N 1.933 117.749 115.700 0.194 0.000 2.669 176 S HA 0.634 5.104 4.470 0.000 0.000 0.315 176 S C -0.633 174.086 174.600 0.199 0.000 1.106 176 S CA -0.352 57.964 58.200 0.193 0.000 1.107 176 S CB 0.478 63.772 63.200 0.155 0.000 0.990 176 S HN 0.997 nan 8.310 nan 0.000 0.471 177 S N 3.241 119.088 115.700 0.245 0.000 2.541 177 S HA 0.704 5.174 4.470 0.000 0.000 0.283 177 S C -0.585 174.301 174.600 0.476 0.000 1.196 177 S CA -0.270 58.128 58.200 0.330 0.000 1.062 177 S CB 0.872 64.267 63.200 0.325 0.000 1.009 177 S HN 0.728 nan 8.310 nan 0.000 0.502 178 T N 5.119 119.903 114.554 0.384 0.000 3.135 178 T HA 0.227 4.577 4.350 0.000 0.000 0.357 178 T C -0.675 173.995 174.700 -0.049 0.000 1.112 178 T CA -0.438 61.779 62.100 0.195 0.000 1.290 178 T CB 0.398 69.331 68.868 0.108 0.000 1.018 178 T HN 0.551 nan 8.240 nan 0.000 0.527 179 L N 3.611 124.547 121.223 -0.479 0.000 2.530 179 L HA 0.320 4.660 4.340 0.000 0.000 0.273 179 L C 0.678 177.313 176.870 -0.392 0.000 1.141 179 L CA 0.789 55.159 54.840 -0.784 0.000 0.905 179 L CB 0.279 41.302 42.059 -1.728 0.000 1.202 179 L HN 0.473 nan 8.230 nan 0.000 0.473 180 T N 4.245 118.667 114.554 -0.220 0.000 2.899 180 T HA 0.646 4.996 4.350 0.000 0.000 0.284 180 T C -0.296 174.343 174.700 -0.103 0.000 1.004 180 T CA -0.240 61.778 62.100 -0.136 0.000 1.043 180 T CB 0.593 69.414 68.868 -0.079 0.000 1.013 180 T HN 0.555 nan 8.240 nan 0.000 0.518 181 L N 1.159 122.340 121.223 -0.069 0.000 2.786 181 L HA 0.600 4.940 4.340 0.000 0.000 0.259 181 L C -0.633 176.235 176.870 -0.003 0.000 1.099 181 L CA -0.727 54.107 54.840 -0.009 0.000 0.995 181 L CB 1.805 43.895 42.059 0.051 0.000 1.580 181 L HN 0.761 nan 8.230 nan 0.000 0.373 182 S N -1.356 114.365 115.700 0.036 0.000 2.704 182 S HA 0.462 4.932 4.470 0.000 0.000 0.305 182 S C 0.445 175.083 174.600 0.063 0.000 1.107 182 S CA -0.564 57.654 58.200 0.031 0.000 0.993 182 S CB 1.828 65.046 63.200 0.031 0.000 1.110 182 S HN 0.578 nan 8.310 nan 0.000 0.534 183 K N 0.298 120.729 120.400 0.050 0.000 2.001 183 K HA -0.046 4.274 4.320 0.000 0.000 0.208 183 K C 2.256 178.922 176.600 0.110 0.000 1.048 183 K CA 1.420 57.757 56.287 0.084 0.000 0.932 183 K CB -0.923 31.606 32.500 0.049 0.000 0.715 183 K HN 0.784 nan 8.250 nan 0.000 0.437 184 A N 1.491 124.347 122.820 0.061 0.000 1.933 184 A HA -0.168 4.152 4.320 0.000 0.000 0.218 184 A C 1.639 179.236 177.584 0.021 0.000 1.175 184 A CA 1.884 53.941 52.037 0.033 0.000 0.628 184 A CB -0.368 18.641 19.000 0.014 0.000 0.814 184 A HN 0.305 nan 8.150 nan 0.000 0.444 185 D N -2.042 118.388 120.400 0.050 0.000 2.224 185 D HA -0.088 4.552 4.640 0.000 0.000 0.205 185 D C 1.548 177.919 176.300 0.117 0.000 0.965 185 D CA 0.977 55.002 54.000 0.042 0.000 0.852 185 D CB -0.294 40.559 40.800 0.088 0.000 0.947 185 D HN 0.570 nan 8.370 nan 0.000 0.494 186 Y N 1.402 121.735 120.300 0.056 0.000 2.263 186 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 186 Y C 1.784 177.725 175.900 0.068 0.000 1.130 186 Y CA 1.203 59.368 58.100 0.107 0.000 1.179 186 Y CB 0.096 38.566 38.460 0.017 0.000 0.998 186 Y HN -0.175 nan 8.280 nan 0.000 0.532 187 E N -0.234 119.959 120.200 -0.011 0.000 2.502 187 E HA -0.022 4.329 4.350 0.000 0.000 0.194 187 E C 1.722 178.246 176.600 -0.127 0.000 1.062 187 E CA 0.321 56.662 56.400 -0.098 0.000 0.867 187 E CB 0.073 29.762 29.700 -0.020 0.000 0.888 187 E HN 0.410 nan 8.360 nan 0.000 0.510 188 K N -0.599 119.682 120.400 -0.197 0.000 2.029 188 K HA 0.044 4.364 4.320 0.000 0.000 0.205 188 K C 0.515 176.921 176.600 -0.323 0.000 1.042 188 K CA 0.665 56.746 56.287 -0.344 0.000 0.949 188 K CB 0.136 32.258 32.500 -0.631 0.000 0.740 188 K HN 0.180 nan 8.250 nan 0.000 0.442 189 H N -0.442 118.637 119.070 0.015 0.000 2.517 189 H HA 0.206 4.762 4.556 0.000 0.000 0.346 189 H C 0.548 175.910 175.328 0.056 0.000 1.222 189 H CA -0.084 55.954 56.048 -0.016 0.000 1.314 189 H CB 1.811 31.489 29.762 -0.139 0.000 1.609 189 H HN -0.056 nan 8.280 nan 0.000 0.571 190 K N 0.106 120.597 120.400 0.151 0.000 2.353 190 K HA 0.189 4.509 4.320 0.000 0.000 0.206 190 K C -0.194 176.477 176.600 0.118 0.000 1.191 190 K CA 0.144 56.492 56.287 0.102 0.000 0.897 190 K CB 0.797 33.317 32.500 0.034 0.000 1.283 190 K HN 0.201 nan 8.250 nan 0.000 0.477 191 V N 3.306 123.222 119.914 0.004 0.000 2.372 191 V HA 0.187 4.307 4.120 0.000 0.000 0.261 191 V C -1.142 174.867 176.094 -0.141 0.000 1.055 191 V CA -0.279 61.985 62.300 -0.060 0.000 0.930 191 V CB 0.053 31.832 31.823 -0.072 0.000 1.031 191 V HN 0.137 nan 8.190 nan 0.000 0.479 192 Y N 3.356 123.462 120.300 -0.322 0.000 2.328 192 Y HA 0.746 5.296 4.550 0.000 0.000 0.337 192 Y C 0.385 176.232 175.900 -0.087 0.000 0.966 192 Y CA -0.463 57.524 58.100 -0.189 0.000 1.136 192 Y CB 1.881 40.172 38.460 -0.281 0.000 1.170 192 Y HN 0.690 nan 8.280 nan 0.000 0.470 193 A N 1.745 124.664 122.820 0.164 0.000 2.479 193 A HA 0.777 5.097 4.320 0.000 0.000 0.296 193 A C -1.476 176.109 177.584 0.002 0.000 1.121 193 A CA -0.752 51.334 52.037 0.082 0.000 0.743 193 A CB 1.337 20.333 19.000 -0.006 0.000 1.323 193 A HN 0.810 nan 8.150 nan 0.000 0.415 194 c N 0.482 118.973 118.600 -0.182 0.000 2.441 194 c HA 0.774 5.344 4.570 0.000 0.000 0.318 194 c C -0.614 173.302 174.090 -0.290 0.000 1.222 194 c CA -0.267 55.787 56.329 -0.459 0.000 1.474 194 c CB 0.413 42.557 42.510 -0.609 0.000 2.125 194 c HN 0.904 nan 8.230 nan 0.000 0.479 195 E N 4.428 124.456 120.200 -0.286 0.000 2.235 195 E HA 0.582 4.932 4.350 0.000 0.000 0.252 195 E C -1.430 175.062 176.600 -0.180 0.000 0.886 195 E CA -0.286 56.004 56.400 -0.184 0.000 0.767 195 E CB 1.497 31.117 29.700 -0.132 0.000 1.205 195 E HN 0.648 nan 8.360 nan 0.000 0.421 196 V N 3.548 123.363 119.914 -0.164 0.000 2.459 196 V HA 0.429 4.549 4.120 0.000 0.000 0.295 196 V C -0.044 175.982 176.094 -0.114 0.000 1.029 196 V CA -0.599 61.606 62.300 -0.160 0.000 0.874 196 V CB 1.847 33.556 31.823 -0.189 0.000 0.985 196 V HN 0.651 nan 8.190 nan 0.000 0.438 197 T N 4.537 119.033 114.554 -0.097 0.000 2.829 197 T HA 0.641 4.991 4.350 0.000 0.000 0.280 197 T C -0.856 173.834 174.700 -0.017 0.000 0.999 197 T CA -0.370 61.696 62.100 -0.058 0.000 0.983 197 T CB 0.927 69.758 68.868 -0.061 0.000 0.968 197 T HN 0.816 nan 8.240 nan 0.000 0.446 198 H N 1.269 120.270 119.070 -0.116 0.000 3.060 198 H HA 0.152 4.708 4.556 0.000 0.000 0.330 198 H C 0.280 175.576 175.328 -0.053 0.000 1.305 198 H CA -0.400 55.583 56.048 -0.109 0.000 1.209 198 H CB 1.660 31.322 29.762 -0.166 0.000 1.913 198 H HN 0.582 nan 8.280 nan 0.000 0.534 199 Q N 1.971 121.563 119.800 -0.347 0.000 2.152 199 Q HA -0.048 4.292 4.340 0.000 0.000 0.206 199 Q C 1.323 177.381 176.000 0.095 0.000 0.985 199 Q CA 1.837 57.572 55.803 -0.115 0.000 0.863 199 Q CB 0.032 28.661 28.738 -0.182 0.000 0.904 199 Q HN 0.617 nan 8.270 nan 0.000 0.422 200 G N 0.101 109.104 108.800 0.339 0.000 3.741 200 G HA2 0.404 4.364 3.960 0.000 0.000 0.263 200 G HA3 0.404 4.364 3.960 0.000 0.000 0.263 200 G C -0.669 174.313 174.900 0.138 0.000 1.175 200 G CA -0.145 45.096 45.100 0.234 0.000 1.642 200 G HN 0.059 nan 8.290 nan 0.000 0.644 201 L N 0.667 121.945 121.223 0.091 0.000 2.753 201 L HA 0.067 4.407 4.340 0.000 0.000 0.259 201 L C 1.445 178.325 176.870 0.017 0.000 0.958 201 L CA -0.623 54.238 54.840 0.036 0.000 0.955 201 L CB 1.545 43.617 42.059 0.020 0.000 1.317 201 L HN 0.323 nan 8.230 nan 0.000 0.436 202 S N 0.711 116.416 115.700 0.008 0.000 2.399 202 S HA -0.173 4.297 4.470 0.000 0.000 0.235 202 S C 0.817 175.411 174.600 -0.009 0.000 1.063 202 S CA 1.528 59.728 58.200 0.000 0.000 1.070 202 S CB -0.269 62.930 63.200 -0.003 0.000 0.904 202 S HN 0.756 nan 8.310 nan 0.000 0.456 203 S N 0.260 115.951 115.700 -0.015 0.000 2.638 203 S HA 0.660 5.130 4.470 0.000 0.000 0.274 203 S C -3.522 171.058 174.600 -0.033 0.000 1.157 203 S CA -1.739 56.447 58.200 -0.024 0.000 0.826 203 S CB 0.857 64.042 63.200 -0.025 0.000 1.139 203 S HN 0.034 nan 8.310 nan 0.000 0.474 204 P HA 0.268 nan 4.420 nan 0.000 0.265 204 P C -1.058 176.202 177.300 -0.065 0.000 1.193 204 P CA -0.246 62.820 63.100 -0.057 0.000 0.765 204 P CB 0.352 32.017 31.700 -0.059 0.000 0.823 205 V N 3.805 123.669 119.914 -0.084 0.000 2.472 205 V HA 0.395 4.515 4.120 0.000 0.000 0.290 205 V C 0.336 176.363 176.094 -0.111 0.000 1.037 205 V CA -0.064 62.179 62.300 -0.095 0.000 0.908 205 V CB 1.860 33.617 31.823 -0.111 0.000 0.985 205 V HN 0.508 nan 8.190 nan 0.000 0.454 206 T N 4.571 119.065 114.554 -0.100 0.000 2.812 206 T HA 0.516 4.866 4.350 0.000 0.000 0.282 206 T C -0.559 174.086 174.700 -0.092 0.000 0.990 206 T CA -0.667 61.373 62.100 -0.101 0.000 0.960 206 T CB 1.377 70.199 68.868 -0.077 0.000 0.948 206 T HN 0.485 nan 8.240 nan 0.000 0.438 207 K N 2.232 122.573 120.400 -0.099 0.000 2.323 207 K HA 0.740 5.060 4.320 0.000 0.000 0.259 207 K C -0.397 176.211 176.600 0.013 0.000 0.947 207 K CA -0.437 55.812 56.287 -0.065 0.000 0.819 207 K CB 1.260 33.691 32.500 -0.115 0.000 1.109 207 K HN 0.750 nan 8.250 nan 0.000 0.429 208 S N 1.576 117.319 115.700 0.072 0.000 2.794 208 S HA 0.844 5.314 4.470 0.000 0.000 0.299 208 S C -0.948 173.817 174.600 0.274 0.000 1.179 208 S CA -0.901 57.379 58.200 0.132 0.000 0.838 208 S CB 0.951 64.172 63.200 0.036 0.000 1.206 208 S HN 0.489 nan 8.310 nan 0.000 0.523 209 F N -1.005 119.019 119.950 0.123 0.000 2.923 209 F HA 0.766 5.293 4.527 0.000 0.000 0.323 209 F C -1.575 174.297 175.800 0.119 0.000 1.189 209 F CA -1.233 56.829 58.000 0.103 0.000 0.930 209 F CB 0.749 39.807 39.000 0.097 0.000 1.414 209 F HN 0.655 nan 8.300 nan 0.000 0.496 210 N N -0.158 118.726 118.700 0.308 0.000 2.292 210 N HA 0.600 5.340 4.740 0.000 0.000 0.303 210 N C -1.311 174.410 175.510 0.352 0.000 1.140 210 N CA -1.144 52.017 53.050 0.185 0.000 0.788 210 N CB 2.285 40.843 38.487 0.118 0.000 1.361 210 N HN 0.450 nan 8.380 nan 0.000 0.489 211 R N 0.000 120.615 120.500 0.192 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.194 56.100 0.157 0.000 0.921 211 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535