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 3ffo_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVSFIGSTEN DVGPSQGSYS STHAMDNLPF VYNTGYNIGY QNANVWRIGG DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTN YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGNYLSTQGL SVHVRPVILK RNSSAQYSVQ KTSIGSIRMR DATA SEQUENCE PYNGSSAGSV QTTVNFSLNP FTLNDT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.719 176.094 -0.626 0.000 1.182 1 V CA 0.000 62.116 62.300 -0.307 0.000 1.235 1 V CB 0.000 31.729 31.823 -0.158 0.000 1.184 2 V N 1.333 120.908 119.914 -0.565 0.000 3.012 2 V HA 0.947 5.067 4.120 -0.000 0.000 0.307 2 V C -0.923 175.091 176.094 -0.134 0.000 1.166 2 V CA 0.587 62.587 62.300 -0.499 0.000 0.974 2 V CB 2.220 33.535 31.823 -0.847 0.000 1.040 2 V HN 1.752 nan 8.190 nan 0.000 0.428 3 S N 5.152 120.864 115.700 0.020 0.000 2.549 3 S HA 0.699 5.168 4.470 -0.000 0.000 0.280 3 S C -1.066 173.703 174.600 0.282 0.000 1.109 3 S CA -0.544 57.732 58.200 0.126 0.000 0.905 3 S CB 1.692 64.922 63.200 0.051 0.000 1.081 3 S HN 1.020 nan 8.310 nan 0.000 0.477 4 F N 3.291 123.317 119.950 0.127 0.000 2.427 4 F HA 0.595 5.122 4.527 -0.000 0.000 0.352 4 F C 0.651 176.396 175.800 -0.092 0.000 1.100 4 F CA -1.099 56.892 58.000 -0.016 0.000 1.191 4 F CB 0.679 39.673 39.000 -0.009 0.000 1.128 4 F HN 0.684 nan 8.300 nan 0.000 0.533 5 I N 2.694 122.731 120.570 -0.887 0.000 4.263 5 I HA 0.510 4.680 4.170 -0.000 0.000 0.335 5 I C 0.436 176.080 176.117 -0.789 0.000 1.389 5 I CA -0.236 60.674 61.300 -0.650 0.000 1.156 5 I CB 0.031 37.856 38.000 -0.291 0.000 1.510 5 I HN 0.573 nan 8.210 nan 0.000 0.566 6 G N 0.934 108.898 108.800 -1.394 0.000 2.971 6 G HA2 0.691 4.651 3.960 -0.000 0.000 0.235 6 G HA3 0.691 4.651 3.960 -0.000 0.000 0.235 6 G C -0.899 173.649 174.900 -0.587 0.000 1.351 6 G CA -0.584 44.040 45.100 -0.793 0.000 1.039 6 G HN 0.179 nan 8.290 nan 0.000 0.563 7 S N -1.348 114.250 115.700 -0.169 0.000 2.549 7 S HA 0.448 4.918 4.470 -0.000 0.000 0.297 7 S C 0.966 175.616 174.600 0.085 0.000 1.115 7 S CA -0.538 57.656 58.200 -0.011 0.000 1.059 7 S CB 1.843 65.023 63.200 -0.033 0.000 1.046 7 S HN 0.497 nan 8.310 nan 0.000 0.506 8 T N 1.490 116.093 114.554 0.083 0.000 2.896 8 T HA 0.047 4.397 4.350 -0.000 0.000 0.263 8 T C 0.252 174.859 174.700 -0.155 0.000 1.050 8 T CA 1.004 63.095 62.100 -0.015 0.000 1.140 8 T CB -0.001 68.857 68.868 -0.017 0.000 0.877 8 T HN 0.464 nan 8.240 nan 0.000 0.457 9 E N 2.446 122.559 120.200 -0.144 0.000 2.171 9 E HA 0.423 4.773 4.350 -0.000 0.000 0.271 9 E C -0.698 175.760 176.600 -0.237 0.000 0.916 9 E CA -0.409 55.875 56.400 -0.193 0.000 0.774 9 E CB 1.218 30.856 29.700 -0.104 0.000 1.128 9 E HN 0.327 nan 8.360 nan 0.000 0.403 10 N N 2.187 120.676 118.700 -0.351 0.000 2.249 10 N HA 0.280 5.020 4.740 -0.000 0.000 0.296 10 N C -1.232 174.209 175.510 -0.115 0.000 1.051 10 N CA -0.633 52.185 53.050 -0.387 0.000 0.815 10 N CB 2.184 40.101 38.487 -0.950 0.000 1.487 10 N HN 0.273 nan 8.380 nan 0.000 0.475 11 D N 1.178 121.597 120.400 0.032 0.000 2.198 11 D HA 0.281 4.921 4.640 -0.000 0.000 0.245 11 D C -0.260 176.204 176.300 0.274 0.000 1.079 11 D CA -0.181 53.908 54.000 0.149 0.000 0.854 11 D CB 2.502 43.387 40.800 0.142 0.000 1.148 11 D HN 0.057 nan 8.370 nan 0.000 0.456 12 V N 1.767 121.838 119.914 0.261 0.000 2.370 12 V HA 0.683 4.803 4.120 -0.000 0.000 0.279 12 V C 0.694 176.937 176.094 0.249 0.000 1.029 12 V CA -0.191 62.283 62.300 0.289 0.000 0.870 12 V CB 0.775 32.740 31.823 0.237 0.000 0.984 12 V HN 0.854 nan 8.190 nan 0.000 0.451 13 G N 6.720 115.669 108.800 0.248 0.000 2.705 13 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.686 13 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.686 13 G C -2.849 172.192 174.900 0.236 0.000 1.285 13 G CA -0.837 44.407 45.100 0.241 0.000 0.800 13 G HN 0.647 nan 8.290 nan 0.000 0.611 14 P HA 0.383 nan 4.420 nan 0.000 0.275 14 P C 0.417 177.821 177.300 0.174 0.000 1.227 14 P CA 0.050 63.252 63.100 0.171 0.000 0.781 14 P CB 1.472 33.248 31.700 0.128 0.000 0.906 15 S N 3.160 118.940 115.700 0.133 0.000 2.575 15 S HA -0.076 4.394 4.470 -0.000 0.000 0.295 15 S C 0.569 175.235 174.600 0.110 0.000 1.267 15 S CA 0.342 58.612 58.200 0.117 0.000 1.074 15 S CB -0.770 62.481 63.200 0.084 0.000 0.829 15 S HN 0.443 nan 8.310 nan 0.000 0.497 16 Q N 0.957 120.835 119.800 0.129 0.000 2.452 16 Q HA -0.154 4.186 4.340 -0.000 0.000 0.318 16 Q C 0.240 176.299 176.000 0.099 0.000 1.386 16 Q CA 1.073 56.946 55.803 0.118 0.000 0.872 16 Q CB -2.148 26.631 28.738 0.070 0.000 1.151 16 Q HN 0.905 nan 8.270 nan 0.000 0.417 17 G N 0.760 109.658 108.800 0.163 0.000 2.432 17 G HA2 0.393 4.353 3.960 -0.000 0.000 0.257 17 G HA3 0.393 4.353 3.960 -0.000 0.000 0.257 17 G C 0.097 174.850 174.900 -0.246 0.000 1.238 17 G CA 0.245 45.311 45.100 -0.057 0.000 0.838 17 G HN 0.326 nan 8.290 nan 0.000 0.547 18 S N 0.794 116.177 115.700 -0.528 0.000 2.474 18 S HA 0.546 5.016 4.470 -0.000 0.000 0.321 18 S C -1.183 173.072 174.600 -0.576 0.000 1.080 18 S CA -0.798 57.196 58.200 -0.344 0.000 1.106 18 S CB 0.965 64.085 63.200 -0.133 0.000 0.984 18 S HN 0.496 nan 8.310 nan 0.000 0.464 19 Y N 1.077 121.404 120.300 0.046 0.000 2.338 19 Y HA 0.572 5.122 4.550 -0.000 0.000 0.328 19 Y C 0.456 176.501 175.900 0.243 0.000 0.965 19 Y CA -0.667 57.479 58.100 0.077 0.000 1.208 19 Y CB 1.587 40.016 38.460 -0.051 0.000 1.132 19 Y HN 0.624 nan 8.280 nan 0.000 0.469 20 S N 1.582 117.477 115.700 0.325 0.000 2.621 20 S HA 0.727 5.197 4.470 -0.000 0.000 0.302 20 S C -0.691 174.035 174.600 0.211 0.000 1.093 20 S CA -0.844 57.539 58.200 0.305 0.000 1.017 20 S CB 1.885 65.177 63.200 0.153 0.000 1.077 20 S HN 0.526 nan 8.310 nan 0.000 0.517 21 S N 0.099 115.856 115.700 0.095 0.000 2.540 21 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 21 S C 0.178 174.766 174.600 -0.020 0.000 1.123 21 S CA -0.594 57.572 58.200 -0.057 0.000 0.907 21 S CB 1.379 64.339 63.200 -0.399 0.000 1.081 21 S HN 0.603 nan 8.310 nan 0.000 0.476 22 T N 2.544 117.083 114.554 -0.024 0.000 3.037 22 T HA 0.199 4.549 4.350 -0.000 0.000 0.251 22 T C 0.562 175.200 174.700 -0.102 0.000 1.079 22 T CA 0.244 62.301 62.100 -0.072 0.000 1.067 22 T CB -0.274 68.529 68.868 -0.108 0.000 0.948 22 T HN 0.645 nan 8.240 nan 0.000 0.496 23 H N 1.594 120.642 119.070 -0.036 0.000 2.852 23 H HA 0.375 4.931 4.556 -0.000 0.000 0.362 23 H C 0.401 175.650 175.328 -0.131 0.000 1.122 23 H CA 0.009 56.054 56.048 -0.006 0.000 1.419 23 H CB 0.481 30.345 29.762 0.170 0.000 1.401 23 H HN 0.245 nan 8.280 nan 0.000 0.609 24 A N 3.276 126.103 122.820 0.010 0.000 2.354 24 A HA 0.160 4.480 4.320 -0.000 0.000 0.281 24 A C 0.775 178.169 177.584 -0.318 0.000 1.174 24 A CA -0.533 51.432 52.037 -0.120 0.000 0.828 24 A CB -0.042 18.931 19.000 -0.044 0.000 1.099 24 A HN 0.716 nan 8.150 nan 0.000 0.516 25 M N 2.730 121.986 119.600 -0.573 0.000 3.201 25 M HA -0.032 4.448 4.480 -0.000 0.000 0.194 25 M C 1.225 177.379 176.300 -0.243 0.000 1.313 25 M CA 0.139 54.939 55.300 -0.833 0.000 1.332 25 M CB -0.505 31.696 32.600 -0.666 0.000 1.542 25 M HN 0.891 nan 8.290 nan 0.000 0.428 26 D N 1.269 121.609 120.400 -0.099 0.000 2.103 26 D HA -0.142 4.498 4.640 -0.000 0.000 0.190 26 D C 0.081 176.404 176.300 0.037 0.000 0.997 26 D CA 1.279 55.277 54.000 -0.003 0.000 0.833 26 D CB 0.341 41.159 40.800 0.031 0.000 0.961 26 D HN 0.359 nan 8.370 nan 0.000 0.447 27 N N 0.301 119.056 118.700 0.092 0.000 2.342 27 N HA 0.284 5.024 4.740 -0.000 0.000 0.293 27 N C -0.540 175.049 175.510 0.131 0.000 1.026 27 N CA -0.384 52.721 53.050 0.092 0.000 0.857 27 N CB 2.293 40.827 38.487 0.077 0.000 1.256 27 N HN 0.100 nan 8.380 nan 0.000 0.484 28 L N 1.948 123.229 121.223 0.096 0.000 2.343 28 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 28 L C -1.789 175.120 176.870 0.064 0.000 1.056 28 L CA -1.746 53.155 54.840 0.102 0.000 0.804 28 L CB 0.481 42.590 42.059 0.082 0.000 1.203 28 L HN 0.228 nan 8.230 nan 0.000 0.440 29 P HA 0.233 nan 4.420 nan 0.000 0.275 29 P C -1.247 176.121 177.300 0.115 0.000 1.228 29 P CA -0.152 62.990 63.100 0.071 0.000 0.786 29 P CB 0.495 32.209 31.700 0.024 0.000 0.927 30 F N 2.368 122.313 119.950 -0.008 0.000 2.467 30 F HA 0.419 4.946 4.527 -0.000 0.000 0.336 30 F C -0.745 175.064 175.800 0.015 0.000 1.123 30 F CA -0.919 57.076 58.000 -0.009 0.000 0.964 30 F CB 1.210 40.206 39.000 -0.008 0.000 1.136 30 F HN -0.005 nan 8.300 nan 0.000 0.447 31 V N 6.763 126.287 119.914 -0.650 0.000 2.461 31 V HA 0.059 4.179 4.120 -0.000 0.000 0.275 31 V C -0.644 175.150 176.094 -0.500 0.000 1.047 31 V CA -0.478 61.580 62.300 -0.403 0.000 0.955 31 V CB 0.592 32.238 31.823 -0.295 0.000 0.988 31 V HN 0.605 nan 8.190 nan 0.000 0.471 32 Y N 3.768 123.945 120.300 -0.205 0.000 2.556 32 Y HA 0.204 4.754 4.550 -0.000 0.000 0.352 32 Y C 0.927 176.745 175.900 -0.136 0.000 1.006 32 Y CA -0.347 57.705 58.100 -0.080 0.000 1.277 32 Y CB 0.323 38.764 38.460 -0.032 0.000 1.136 32 Y HN 0.703 nan 8.280 nan 0.000 0.523 33 N N 2.078 120.707 118.700 -0.117 0.000 2.549 33 N HA -0.019 4.721 4.740 -0.000 0.000 0.267 33 N C 0.517 175.978 175.510 -0.081 0.000 1.182 33 N CA 0.070 53.045 53.050 -0.124 0.000 1.019 33 N CB 0.249 38.627 38.487 -0.181 0.000 1.380 33 N HN 0.582 nan 8.380 nan 0.000 0.505 34 T N 0.190 114.703 114.554 -0.068 0.000 3.235 34 T HA 0.340 4.689 4.350 -0.000 0.000 0.251 34 T C 1.216 175.829 174.700 -0.145 0.000 1.060 34 T CA -0.124 61.943 62.100 -0.056 0.000 0.949 34 T CB -0.556 68.235 68.868 -0.129 0.000 1.020 34 T HN 0.488 nan 8.240 nan 0.000 0.564 35 G N 2.066 110.714 108.800 -0.253 0.000 2.596 35 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.295 35 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.295 35 G C 0.064 174.639 174.900 -0.542 0.000 1.240 35 G CA 0.468 45.276 45.100 -0.487 0.000 0.985 35 G HN 0.493 nan 8.290 nan 0.000 0.555 36 Y N 2.148 122.182 120.300 -0.443 0.000 2.495 36 Y HA 0.258 4.808 4.550 0.000 0.000 0.293 36 Y C 2.400 178.006 175.900 -0.489 0.000 1.186 36 Y CA 0.013 57.678 58.100 -0.725 0.000 1.266 36 Y CB -0.303 37.545 38.460 -1.020 0.000 1.101 36 Y HN 0.340 nan 8.280 nan 0.000 0.517 37 N N 0.645 119.263 118.700 -0.136 0.000 2.270 37 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 37 N C 0.367 175.902 175.510 0.042 0.000 1.016 37 N CA 0.946 53.994 53.050 -0.003 0.000 0.870 37 N CB 0.272 38.825 38.487 0.110 0.000 0.979 37 N HN 0.321 nan 8.380 nan 0.000 0.431 38 I N 1.351 121.899 120.570 -0.038 0.000 2.317 38 I HA 0.326 4.496 4.170 -0.000 0.000 0.286 38 I C 0.518 176.671 176.117 0.060 0.000 1.119 38 I CA -0.533 60.761 61.300 -0.010 0.000 1.228 38 I CB 0.682 38.564 38.000 -0.197 0.000 1.476 38 I HN -0.104 nan 8.210 nan 0.000 0.514 39 G N 3.821 112.689 108.800 0.113 0.000 2.682 39 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 39 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 39 G C -2.376 172.741 174.900 0.361 0.000 1.425 39 G CA -0.479 44.745 45.100 0.207 0.000 0.807 39 G HN 0.222 nan 8.290 nan 0.000 0.482 40 Y N 0.028 120.513 120.300 0.310 0.000 2.477 40 Y HA 0.751 5.301 4.550 -0.000 0.000 0.347 40 Y C -0.485 175.558 175.900 0.238 0.000 0.981 40 Y CA -0.761 57.506 58.100 0.279 0.000 1.033 40 Y CB 2.382 41.020 38.460 0.296 0.000 1.245 40 Y HN 0.646 nan 8.280 nan 0.000 0.455 41 Q N 4.943 124.421 119.800 -0.537 0.000 2.289 41 Q HA 0.397 4.737 4.340 -0.000 0.000 0.270 41 Q C -2.207 173.426 176.000 -0.612 0.000 1.038 41 Q CA -0.820 54.681 55.803 -0.504 0.000 0.812 41 Q CB 1.713 30.077 28.738 -0.623 0.000 1.300 41 Q HN 0.745 nan 8.270 nan 0.000 0.427 42 N N 2.010 120.536 118.700 -0.290 0.000 2.549 42 N HA 0.321 5.061 4.740 -0.000 0.000 0.290 42 N C -0.503 174.964 175.510 -0.072 0.000 1.122 42 N CA 0.241 53.193 53.050 -0.164 0.000 0.885 42 N CB 1.865 40.359 38.487 0.011 0.000 1.455 42 N HN 0.690 nan 8.380 nan 0.000 0.521 43 A N 2.813 125.573 122.820 -0.100 0.000 2.121 43 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 43 A C 0.234 177.819 177.584 0.002 0.000 1.154 43 A CA 0.915 52.914 52.037 -0.064 0.000 0.679 43 A CB -0.113 18.837 19.000 -0.083 0.000 0.795 43 A HN 0.635 nan 8.150 nan 0.000 0.458 44 N N -0.100 118.593 118.700 -0.012 0.000 2.791 44 N HA 0.303 5.043 4.740 -0.000 0.000 0.265 44 N C 0.063 175.519 175.510 -0.090 0.000 1.580 44 N CA -0.063 52.981 53.050 -0.009 0.000 0.809 44 N CB 1.660 40.127 38.487 -0.034 0.000 1.178 44 N HN 0.049 nan 8.380 nan 0.000 0.499 45 V N -1.011 118.856 119.914 -0.079 0.000 2.949 45 V HA 0.273 4.393 4.120 -0.000 0.000 0.245 45 V C 0.221 175.954 176.094 -0.602 0.000 1.086 45 V CA 0.681 62.721 62.300 -0.433 0.000 1.097 45 V CB 0.363 31.849 31.823 -0.563 0.000 0.762 45 V HN 0.505 nan 8.190 nan 0.000 0.470 46 W N -0.018 121.351 121.300 0.115 0.000 3.032 46 W HA 0.588 5.247 4.660 -0.000 0.000 0.335 46 W C -0.245 176.317 176.519 0.072 0.000 1.154 46 W CA -0.970 56.448 57.345 0.121 0.000 1.204 46 W CB 1.928 31.508 29.460 0.199 0.000 1.416 46 W HN -0.075 nan 8.180 nan 0.000 0.521 47 R N 2.896 123.531 120.500 0.225 0.000 2.474 47 R HA 0.716 5.056 4.340 -0.000 0.000 0.295 47 R C -0.453 175.879 176.300 0.053 0.000 0.980 47 R CA -0.255 55.921 56.100 0.128 0.000 0.934 47 R CB 1.282 31.613 30.300 0.052 0.000 1.101 47 R HN 0.598 nan 8.270 nan 0.000 0.469 48 I N -0.682 119.908 120.570 0.033 0.000 2.994 48 I HA 0.887 5.057 4.170 -0.000 0.000 0.306 48 I C -0.664 175.416 176.117 -0.061 0.000 1.195 48 I CA -1.027 60.210 61.300 -0.105 0.000 1.001 48 I CB 2.666 40.639 38.000 -0.045 0.000 1.244 48 I HN 0.715 nan 8.210 nan 0.000 0.437 49 G N 0.573 109.316 108.800 -0.096 0.000 2.547 49 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 49 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 49 G C -0.245 174.636 174.900 -0.031 0.000 1.471 49 G CA -0.250 44.820 45.100 -0.049 0.000 0.798 49 G HN 1.692 nan 8.290 nan 0.000 0.504 50 G N -0.981 107.803 108.800 -0.027 0.000 2.422 50 G HA2 0.391 4.351 3.960 -0.000 0.000 0.290 50 G HA3 0.391 4.351 3.960 -0.000 0.000 0.290 50 G C 1.649 176.540 174.900 -0.015 0.000 1.059 50 G CA 1.245 46.334 45.100 -0.018 0.000 1.242 50 G HN 2.779 nan 8.290 nan 0.000 0.520 51 G N -0.528 108.241 108.800 -0.052 0.000 2.196 51 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.268 51 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.268 51 G C 0.629 175.451 174.900 -0.130 0.000 0.975 51 G CA 0.741 45.786 45.100 -0.091 0.000 0.648 51 G HN 1.948 nan 8.290 nan 0.000 0.538 52 F N 1.150 120.947 119.950 -0.254 0.000 2.563 52 F HA 0.441 4.968 4.527 0.000 0.000 0.363 52 F C 0.864 176.400 175.800 -0.440 0.000 1.123 52 F CA 0.006 57.827 58.000 -0.298 0.000 1.307 52 F CB 0.490 39.346 39.000 -0.240 0.000 1.115 52 F HN 0.184 nan 8.300 nan 0.000 0.592 53 c N 6.499 124.414 118.600 -1.143 0.000 2.340 53 c HA 0.725 5.295 4.570 -0.000 0.000 0.323 53 c C -0.387 173.030 174.090 -1.123 0.000 1.260 53 c CA -1.136 54.496 56.329 -1.161 0.000 1.464 53 c CB 0.604 42.188 42.510 -1.544 0.000 2.156 53 c HN 0.701 nan 8.230 nan 0.000 0.476 54 V N 3.312 122.968 119.914 -0.429 0.000 2.888 54 V HA 0.955 5.075 4.120 -0.000 0.000 0.309 54 V C 0.003 176.284 176.094 0.311 0.000 1.114 54 V CA 0.423 62.714 62.300 -0.016 0.000 0.940 54 V CB 2.170 34.045 31.823 0.086 0.000 1.021 54 V HN 1.065 nan 8.190 nan 0.000 0.426 55 G N 4.493 113.412 108.800 0.197 0.000 3.211 55 G HA2 0.779 4.739 3.960 -0.000 0.000 0.262 55 G HA3 0.779 4.739 3.960 -0.000 0.000 0.262 55 G C -1.684 173.335 174.900 0.198 0.000 1.352 55 G CA -0.873 44.266 45.100 0.064 0.000 1.004 55 G HN 0.793 nan 8.290 nan 0.000 0.559 56 L N 0.587 121.975 121.223 0.274 0.000 2.385 56 L HA 0.436 4.776 4.340 -0.000 0.000 0.273 56 L C -1.272 175.724 176.870 0.209 0.000 0.990 56 L CA -0.993 54.006 54.840 0.266 0.000 0.821 56 L CB 2.384 44.682 42.059 0.399 0.000 1.279 56 L HN 0.327 nan 8.230 nan 0.000 0.412 57 D N 1.472 121.985 120.400 0.189 0.000 2.217 57 D HA 0.669 5.309 4.640 -0.000 0.000 0.248 57 D C -0.087 176.495 176.300 0.470 0.000 1.008 57 D CA -0.144 54.020 54.000 0.274 0.000 0.914 57 D CB 2.472 43.388 40.800 0.192 0.000 1.182 57 D HN 0.652 nan 8.370 nan 0.000 0.451 58 G N -0.077 109.002 108.800 0.463 0.000 2.563 58 G HA2 0.588 4.548 3.960 -0.000 0.000 0.302 58 G HA3 0.588 4.548 3.960 -0.000 0.000 0.302 58 G C -1.228 173.733 174.900 0.101 0.000 1.301 58 G CA -0.686 44.623 45.100 0.348 0.000 0.965 58 G HN 0.319 nan 8.290 nan 0.000 0.480 59 K N 0.683 120.934 120.400 -0.249 0.000 2.513 59 K HA 0.593 4.913 4.320 -0.000 0.000 0.251 59 K C -1.500 174.873 176.600 -0.380 0.000 0.939 59 K CA -0.588 55.378 56.287 -0.535 0.000 0.793 59 K CB 2.570 34.247 32.500 -1.373 0.000 1.241 59 K HN 0.322 nan 8.250 nan 0.000 0.431 60 V N 3.937 123.644 119.914 -0.345 0.000 2.398 60 V HA 0.197 4.317 4.120 -0.000 0.000 0.286 60 V C -0.182 175.712 176.094 -0.334 0.000 1.026 60 V CA -0.486 61.558 62.300 -0.426 0.000 0.868 60 V CB 1.613 32.922 31.823 -0.856 0.000 0.982 60 V HN 0.883 nan 8.190 nan 0.000 0.443 61 D N 2.825 123.066 120.400 -0.266 0.000 2.366 61 D HA 0.172 4.812 4.640 -0.000 0.000 0.205 61 D C 0.766 177.003 176.300 -0.105 0.000 1.022 61 D CA 0.297 54.199 54.000 -0.163 0.000 0.868 61 D CB 0.390 41.113 40.800 -0.129 0.000 0.953 61 D HN 0.366 nan 8.370 nan 0.000 0.514 62 L N 2.732 123.870 121.223 -0.141 0.000 2.483 62 L HA 0.123 4.463 4.340 -0.000 0.000 0.275 62 L C -1.887 175.043 176.870 0.100 0.000 1.220 62 L CA -1.272 53.550 54.840 -0.031 0.000 0.833 62 L CB -0.122 41.910 42.059 -0.045 0.000 1.102 62 L HN -0.159 nan 8.230 nan 0.000 0.490 63 P HA 0.057 nan 4.420 nan 0.000 0.276 63 P C -0.650 176.726 177.300 0.128 0.000 1.230 63 P CA -0.262 62.894 63.100 0.092 0.000 0.776 63 P CB 1.041 32.767 31.700 0.044 0.000 0.888 64 V N 4.561 124.511 119.914 0.060 0.000 2.470 64 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 64 V C 1.655 177.704 176.094 -0.075 0.000 1.040 64 V CA 0.278 62.526 62.300 -0.087 0.000 1.008 64 V CB 0.936 32.674 31.823 -0.143 0.000 0.990 64 V HN 0.507 nan 8.190 nan 0.000 0.477 65 V N 1.959 121.816 119.914 -0.095 0.000 3.528 65 V HA 0.824 4.944 4.120 -0.000 0.000 0.294 65 V C 0.657 176.706 176.094 -0.075 0.000 1.404 65 V CA 0.703 62.967 62.300 -0.060 0.000 1.065 65 V CB -0.186 31.620 31.823 -0.028 0.000 0.904 65 V HN 1.062 nan 8.190 nan 0.000 0.435 66 G N 0.283 109.012 108.800 -0.120 0.000 2.344 66 G HA2 0.511 4.471 3.960 -0.000 0.000 0.282 66 G HA3 0.511 4.471 3.960 -0.000 0.000 0.282 66 G C -0.948 173.860 174.900 -0.154 0.000 1.281 66 G CA 0.164 45.199 45.100 -0.108 0.000 0.877 66 G HN 1.287 nan 8.290 nan 0.000 0.494 67 S N -1.141 114.484 115.700 -0.125 0.000 2.570 67 S HA 0.783 5.253 4.470 -0.000 0.000 0.270 67 S C -1.561 172.975 174.600 -0.107 0.000 1.149 67 S CA -0.767 57.347 58.200 -0.144 0.000 0.837 67 S CB 2.192 65.311 63.200 -0.134 0.000 1.124 67 S HN 1.719 nan 8.310 nan 0.000 0.465 68 L N 2.080 123.235 121.223 -0.113 0.000 2.457 68 L HA 0.451 4.791 4.340 -0.000 0.000 0.266 68 L C -1.010 175.817 176.870 -0.072 0.000 0.979 68 L CA 0.206 54.997 54.840 -0.082 0.000 0.857 68 L CB 0.709 42.720 42.059 -0.080 0.000 1.213 68 L HN 1.050 nan 8.230 nan 0.000 0.418 69 D N 4.326 124.694 120.400 -0.053 0.000 2.772 69 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 69 D C 1.170 177.441 176.300 -0.048 0.000 1.143 69 D CA 1.529 55.507 54.000 -0.038 0.000 0.700 69 D CB -0.761 40.028 40.800 -0.019 0.000 1.076 69 D HN 1.193 nan 8.370 nan 0.000 0.430 70 G N -0.204 108.556 108.800 -0.066 0.000 2.199 70 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.254 70 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.254 70 G C 0.156 174.991 174.900 -0.107 0.000 0.982 70 G CA 0.683 45.739 45.100 -0.073 0.000 0.632 70 G HN 0.651 nan 8.290 nan 0.000 0.529 71 Q N 1.073 120.788 119.800 -0.141 0.000 2.256 71 Q HA 0.646 4.986 4.340 -0.000 0.000 0.257 71 Q C 0.164 176.003 176.000 -0.267 0.000 0.936 71 Q CA -0.302 55.372 55.803 -0.214 0.000 0.903 71 Q CB 0.948 29.521 28.738 -0.275 0.000 1.263 71 Q HN 0.209 nan 8.270 nan 0.000 0.440 72 S N 3.741 119.228 115.700 -0.356 0.000 2.552 72 S HA 0.127 4.597 4.470 -0.000 0.000 0.289 72 S C 0.110 174.366 174.600 -0.574 0.000 1.304 72 S CA -0.041 57.834 58.200 -0.542 0.000 1.063 72 S CB 0.074 62.723 63.200 -0.918 0.000 0.848 72 S HN 0.509 nan 8.310 nan 0.000 0.499 73 I N 3.903 124.220 120.570 -0.420 0.000 2.301 73 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 73 I C -0.779 175.148 176.117 -0.317 0.000 1.046 73 I CA -0.402 60.729 61.300 -0.280 0.000 1.282 73 I CB 0.237 38.151 38.000 -0.143 0.000 1.409 73 I HN 0.548 nan 8.210 nan 0.000 0.484 74 Y N 4.337 124.596 120.300 -0.067 0.000 2.313 74 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 74 Y C 1.086 176.969 175.900 -0.029 0.000 1.071 74 Y CA -0.478 57.591 58.100 -0.052 0.000 1.169 74 Y CB 1.210 39.634 38.460 -0.060 0.000 1.192 74 Y HN 0.569 nan 8.280 nan 0.000 0.487 75 G N 3.004 111.876 108.800 0.120 0.000 2.415 75 G HA2 0.417 4.377 3.960 -0.000 0.000 0.269 75 G HA3 0.417 4.377 3.960 -0.000 0.000 0.269 75 G C 0.180 175.117 174.900 0.061 0.000 1.209 75 G CA -0.411 44.730 45.100 0.068 0.000 0.835 75 G HN 0.796 nan 8.290 nan 0.000 0.534 76 L N 0.804 122.054 121.223 0.045 0.000 2.519 76 L HA 0.298 4.638 4.340 -0.000 0.000 0.194 76 L C 1.643 178.519 176.870 0.010 0.000 1.072 76 L CA 0.792 55.644 54.840 0.021 0.000 0.845 76 L CB 0.228 42.294 42.059 0.011 0.000 1.138 76 L HN 0.712 nan 8.230 nan 0.000 0.487 77 T N -4.556 110.011 114.554 0.022 0.000 2.804 77 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 77 T C 0.490 175.212 174.700 0.038 0.000 1.099 77 T CA -0.531 61.584 62.100 0.024 0.000 1.011 77 T CB 2.039 70.922 68.868 0.026 0.000 1.291 77 T HN 0.177 nan 8.240 nan 0.000 0.523 78 E N -0.070 120.154 120.200 0.039 0.000 2.265 78 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 78 E C 1.458 178.096 176.600 0.063 0.000 0.996 78 E CA 1.400 57.826 56.400 0.043 0.000 0.832 78 E CB 0.022 29.745 29.700 0.038 0.000 0.756 78 E HN 0.742 nan 8.360 nan 0.000 0.491 79 E N -0.624 119.629 120.200 0.089 0.000 2.307 79 E HA 0.078 4.428 4.350 -0.000 0.000 0.195 79 E C -0.380 176.276 176.600 0.092 0.000 0.975 79 E CA 0.136 56.617 56.400 0.135 0.000 0.878 79 E CB 1.339 31.189 29.700 0.250 0.000 0.845 79 E HN -0.017 nan 8.360 nan 0.000 0.488 80 V N 0.754 120.714 119.914 0.077 0.000 2.577 80 V HA 0.538 4.658 4.120 -0.000 0.000 0.303 80 V C 0.221 176.350 176.094 0.059 0.000 1.042 80 V CA -0.756 61.578 62.300 0.056 0.000 0.872 80 V CB 1.634 33.510 31.823 0.087 0.000 0.998 80 V HN 0.191 nan 8.190 nan 0.000 0.423 81 G N 3.633 112.467 108.800 0.055 0.000 3.075 81 G HA2 0.884 4.844 3.960 -0.000 0.000 0.253 81 G HA3 0.884 4.844 3.960 -0.000 0.000 0.253 81 G C -1.337 173.616 174.900 0.088 0.000 1.353 81 G CA -0.770 44.370 45.100 0.066 0.000 1.051 81 G HN 0.555 nan 8.290 nan 0.000 0.553 82 L N -0.364 120.920 121.223 0.102 0.000 2.445 82 L HA 0.446 4.786 4.340 -0.000 0.000 0.262 82 L C -0.808 176.122 176.870 0.100 0.000 0.974 82 L CA -0.660 54.249 54.840 0.115 0.000 0.822 82 L CB 2.450 44.592 42.059 0.138 0.000 1.339 82 L HN 0.244 nan 8.230 nan 0.000 0.409 83 L N 3.680 124.944 121.223 0.069 0.000 2.312 83 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 83 L C -0.546 176.292 176.870 -0.053 0.000 1.070 83 L CA -0.392 54.407 54.840 -0.068 0.000 0.805 83 L CB 1.501 43.515 42.059 -0.075 0.000 1.174 83 L HN 0.423 nan 8.230 nan 0.000 0.434 84 I N 1.533 121.942 120.570 -0.268 0.000 2.545 84 I HA 0.399 4.568 4.170 -0.000 0.000 0.292 84 I C -1.012 174.882 176.117 -0.373 0.000 1.040 84 I CA -0.548 60.668 61.300 -0.140 0.000 1.068 84 I CB 2.364 40.309 38.000 -0.091 0.000 1.251 84 I HN 0.484 nan 8.210 nan 0.000 0.424 85 W N 6.339 127.473 121.300 -0.276 0.000 2.785 85 W HA 0.629 5.289 4.660 -0.000 0.000 0.333 85 W C -0.791 175.632 176.519 -0.161 0.000 1.062 85 W CA -0.658 56.546 57.345 -0.235 0.000 1.233 85 W CB 2.217 31.435 29.460 -0.404 0.000 1.413 85 W HN 0.214 nan 8.180 nan 0.000 0.489 86 M N 2.026 121.708 119.600 0.136 0.000 2.572 86 M HA 0.806 5.286 4.480 -0.000 0.000 0.299 86 M C 0.282 176.679 176.300 0.161 0.000 1.205 86 M CA -0.336 55.024 55.300 0.101 0.000 0.876 86 M CB 2.802 35.426 32.600 0.040 0.000 1.728 86 M HN 0.565 nan 8.290 nan 0.000 0.458 87 G N 0.390 109.278 108.800 0.146 0.000 2.356 87 G HA2 0.190 4.149 3.960 -0.000 0.000 0.281 87 G HA3 0.190 4.149 3.960 -0.000 0.000 0.281 87 G C -2.026 172.893 174.900 0.032 0.000 1.246 87 G CA -0.668 44.516 45.100 0.140 0.000 0.889 87 G HN 0.592 nan 8.290 nan 0.000 0.486 88 D N -0.665 119.643 120.400 -0.154 0.000 2.372 88 D HA 0.380 5.020 4.640 -0.000 0.000 0.243 88 D C 2.053 178.188 176.300 -0.275 0.000 1.297 88 D CA 0.748 54.482 54.000 -0.444 0.000 0.958 88 D CB 0.636 40.858 40.800 -0.963 0.000 1.114 88 D HN 0.271 nan 8.370 nan 0.000 0.496 89 T N -0.006 114.369 114.554 -0.297 0.000 2.653 89 T HA -0.233 4.117 4.350 -0.000 0.000 0.268 89 T C 0.825 175.302 174.700 -0.372 0.000 1.035 89 T CA 1.253 63.193 62.100 -0.267 0.000 1.154 89 T CB -0.509 68.218 68.868 -0.236 0.000 0.862 89 T HN 0.399 nan 8.240 nan 0.000 0.441 90 N N 0.359 118.858 118.700 -0.335 0.000 2.468 90 N HA 0.006 4.746 4.740 -0.000 0.000 0.265 90 N C 0.418 175.722 175.510 -0.344 0.000 1.199 90 N CA 0.006 52.850 53.050 -0.343 0.000 0.928 90 N CB 0.196 38.541 38.487 -0.235 0.000 1.059 90 N HN 0.105 nan 8.380 nan 0.000 0.467 91 Y N 1.590 121.627 120.300 -0.439 0.000 2.207 91 Y HA -0.155 4.395 4.550 0.000 0.000 0.287 91 Y C 2.382 177.885 175.900 -0.662 0.000 1.156 91 Y CA 1.134 58.799 58.100 -0.725 0.000 1.182 91 Y CB -0.431 37.111 38.460 -1.530 0.000 0.979 91 Y HN 0.554 nan 8.280 nan 0.000 0.521 92 S N -0.586 114.901 115.700 -0.354 0.000 2.419 92 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 92 S C 1.763 176.360 174.600 -0.005 0.000 1.016 92 S CA 0.908 59.046 58.200 -0.103 0.000 0.974 92 S CB -0.219 62.960 63.200 -0.034 0.000 0.786 92 S HN 0.375 nan 8.310 nan 0.000 0.492 93 R N 1.124 121.607 120.500 -0.029 0.000 2.356 93 R HA 0.175 4.515 4.340 -0.000 0.000 0.234 93 R C 0.968 177.334 176.300 0.109 0.000 0.929 93 R CA -0.184 55.934 56.100 0.031 0.000 1.084 93 R CB 0.081 30.361 30.300 -0.033 0.000 1.105 93 R HN 0.248 nan 8.270 nan 0.000 0.515 94 G N 0.274 109.175 108.800 0.169 0.000 2.380 94 G HA2 0.014 3.974 3.960 -0.000 0.000 0.242 94 G HA3 0.014 3.974 3.960 -0.000 0.000 0.242 94 G C -0.367 174.779 174.900 0.410 0.000 1.298 94 G CA -0.041 45.247 45.100 0.313 0.000 0.878 94 G HN 0.034 nan 8.290 nan 0.000 0.542 95 T N 1.612 116.363 114.554 0.327 0.000 2.767 95 T HA 0.517 4.867 4.350 -0.000 0.000 0.288 95 T C 0.717 175.488 174.700 0.120 0.000 0.963 95 T CA 0.023 62.267 62.100 0.241 0.000 1.019 95 T CB 1.396 70.360 68.868 0.160 0.000 0.923 95 T HN 0.855 nan 8.240 nan 0.000 0.468 96 A N 5.690 128.491 122.820 -0.031 0.000 2.524 96 A HA 0.408 4.728 4.320 -0.000 0.000 0.250 96 A C 0.539 177.952 177.584 -0.286 0.000 1.078 96 A CA -0.216 51.505 52.037 -0.526 0.000 0.761 96 A CB -0.132 18.599 19.000 -0.447 0.000 1.012 96 A HN 0.687 nan 8.150 nan 0.000 0.500 97 M N 2.060 121.481 119.600 -0.297 0.000 2.277 97 M HA 0.430 4.910 4.480 -0.000 0.000 0.350 97 M C 0.029 176.319 176.300 -0.017 0.000 1.180 97 M CA 0.257 55.515 55.300 -0.070 0.000 1.103 97 M CB 0.962 33.560 32.600 -0.004 0.000 1.577 97 M HN 0.636 nan 8.290 nan 0.000 0.459 98 S N 0.329 116.042 115.700 0.022 0.000 2.569 98 S HA 0.866 5.336 4.470 -0.000 0.000 0.280 98 S C 0.017 174.649 174.600 0.054 0.000 1.111 98 S CA -0.160 58.021 58.200 -0.033 0.000 0.887 98 S CB 2.115 65.258 63.200 -0.095 0.000 1.095 98 S HN 1.166 nan 8.310 nan 0.000 0.476 99 G N 2.152 110.962 108.800 0.018 0.000 2.804 99 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.230 99 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.230 99 G C -0.334 174.648 174.900 0.138 0.000 1.386 99 G CA 0.083 45.217 45.100 0.057 0.000 0.875 99 G HN 0.783 nan 8.290 nan 0.000 0.557 100 N N -0.350 118.379 118.700 0.048 0.000 2.200 100 N HA 0.374 5.114 4.740 -0.000 0.000 0.224 100 N C 0.153 175.602 175.510 -0.101 0.000 1.179 100 N CA 0.289 53.327 53.050 -0.019 0.000 0.877 100 N CB 0.869 39.350 38.487 -0.011 0.000 1.072 100 N HN 0.486 nan 8.380 nan 0.000 0.519 101 S N -0.256 115.408 115.700 -0.060 0.000 2.687 101 S HA 0.307 4.777 4.470 -0.000 0.000 0.283 101 S C -0.508 174.061 174.600 -0.052 0.000 1.170 101 S CA -0.749 57.418 58.200 -0.054 0.000 1.008 101 S CB 0.841 64.063 63.200 0.037 0.000 1.026 101 S HN 0.194 nan 8.310 nan 0.000 0.541 102 W N 2.251 123.566 121.300 0.026 0.000 2.347 102 W HA 0.151 4.811 4.660 -0.000 0.000 0.333 102 W C 0.617 177.151 176.519 0.026 0.000 1.383 102 W CA 0.217 57.580 57.345 0.030 0.000 1.283 102 W CB 0.292 29.769 29.460 0.028 0.000 1.253 102 W HN 0.398 nan 8.180 nan 0.000 0.563 103 E N 2.757 123.123 120.200 0.277 0.000 2.266 103 E HA 0.068 4.418 4.350 -0.000 0.000 0.268 103 E C -0.611 176.093 176.600 0.174 0.000 0.879 103 E CA -1.272 55.231 56.400 0.171 0.000 0.762 103 E CB 1.420 31.182 29.700 0.102 0.000 1.199 103 E HN 0.259 nan 8.360 nan 0.000 0.422 104 N N 2.135 120.903 118.700 0.113 0.000 2.429 104 N HA -0.031 4.709 4.740 -0.000 0.000 0.271 104 N C 0.568 176.145 175.510 0.111 0.000 1.272 104 N CA 0.248 53.349 53.050 0.085 0.000 0.921 104 N CB 0.532 39.030 38.487 0.018 0.000 1.128 104 N HN 0.366 nan 8.380 nan 0.000 0.481 105 V N 1.953 121.966 119.914 0.165 0.000 3.605 105 V HA 0.457 4.577 4.120 -0.000 0.000 0.284 105 V C -0.180 176.087 176.094 0.289 0.000 1.386 105 V CA -0.138 62.281 62.300 0.197 0.000 1.053 105 V CB -0.587 31.356 31.823 0.199 0.000 0.857 105 V HN 0.371 nan 8.190 nan 0.000 0.436 106 F N 1.289 121.286 119.950 0.079 0.000 2.689 106 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 106 F C 0.986 176.810 175.800 0.040 0.000 1.209 106 F CA -0.554 57.489 58.000 0.071 0.000 1.028 106 F CB 1.604 40.664 39.000 0.100 0.000 1.291 106 F HN 0.036 nan 8.300 nan 0.000 0.500 107 S N 3.308 118.787 115.700 -0.368 0.000 2.383 107 S HA 0.386 4.856 4.470 -0.000 0.000 0.229 107 S C 1.105 175.252 174.600 -0.755 0.000 1.030 107 S CA 0.786 58.715 58.200 -0.451 0.000 1.002 107 S CB -0.943 62.102 63.200 -0.258 0.000 0.829 107 S HN 2.049 nan 8.310 nan 0.000 0.467 108 G N 0.245 108.227 108.800 -1.363 0.000 2.408 108 G HA2 0.270 4.230 3.960 -0.000 0.000 0.682 108 G HA3 0.270 4.230 3.960 -0.000 0.000 0.682 108 G C -1.164 173.705 174.900 -0.052 0.000 1.303 108 G CA -0.478 44.105 45.100 -0.861 0.000 0.966 108 G HN 1.138 nan 8.290 nan 0.000 0.560 109 W N -1.712 119.633 121.300 0.075 0.000 3.005 109 W HA 0.662 5.322 4.660 -0.000 0.000 0.343 109 W C -1.203 175.371 176.519 0.092 0.000 1.243 109 W CA -1.481 55.958 57.345 0.156 0.000 1.186 109 W CB 0.520 30.116 29.460 0.226 0.000 1.453 109 W HN 1.133 nan 8.180 nan 0.000 0.575 110 c N 2.327 120.825 118.600 -0.169 0.000 2.369 110 c HA 0.542 5.112 4.570 -0.000 0.000 0.322 110 c C 0.508 174.262 174.090 -0.560 0.000 1.258 110 c CA -0.621 55.435 56.329 -0.454 0.000 1.487 110 c CB 0.817 43.171 42.510 -0.260 0.000 2.165 110 c HN 0.483 nan 8.230 nan 0.000 0.483 111 V N 5.008 124.479 119.914 -0.739 0.000 2.583 111 V HA 0.599 4.719 4.120 -0.000 0.000 0.287 111 V C 0.951 176.920 176.094 -0.209 0.000 1.051 111 V CA 0.954 62.926 62.300 -0.546 0.000 1.010 111 V CB 1.039 32.579 31.823 -0.471 0.000 0.988 111 V HN 1.076 nan 8.190 nan 0.000 0.478 112 G N 4.352 113.099 108.800 -0.087 0.000 2.608 112 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.212 112 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.212 112 G C 0.499 175.382 174.900 -0.028 0.000 1.572 112 G CA -0.254 44.825 45.100 -0.036 0.000 1.064 112 G HN 0.695 nan 8.290 nan 0.000 0.556 113 N N 0.325 119.021 118.700 -0.007 0.000 2.623 113 N HA 0.305 5.045 4.740 -0.000 0.000 0.263 113 N C -0.365 175.148 175.510 0.006 0.000 1.218 113 N CA 0.271 53.319 53.050 -0.004 0.000 0.949 113 N CB -0.410 38.076 38.487 -0.001 0.000 1.270 113 N HN 0.531 nan 8.380 nan 0.000 0.507 114 Y N -1.553 118.753 120.300 0.010 0.000 2.634 114 Y HA 0.785 5.335 4.550 -0.000 0.000 0.340 114 Y C -0.387 175.526 175.900 0.023 0.000 1.058 114 Y CA -1.545 56.569 58.100 0.025 0.000 1.081 114 Y CB 0.626 39.114 38.460 0.048 0.000 1.295 114 Y HN 0.082 nan 8.280 nan 0.000 0.487 115 L N 0.902 122.144 121.223 0.032 0.000 2.307 115 L HA 0.916 5.256 4.340 -0.000 0.000 0.282 115 L C 0.299 177.217 176.870 0.079 0.000 1.051 115 L CA -0.149 54.713 54.840 0.036 0.000 0.804 115 L CB 0.528 42.600 42.059 0.022 0.000 1.197 115 L HN 1.546 nan 8.230 nan 0.000 0.431 116 S N -0.472 115.295 115.700 0.113 0.000 2.843 116 S HA 0.904 5.374 4.470 -0.000 0.000 0.301 116 S C -0.158 174.575 174.600 0.222 0.000 1.206 116 S CA 0.433 58.752 58.200 0.197 0.000 0.875 116 S CB 1.839 65.250 63.200 0.352 0.000 1.248 116 S HN 1.823 nan 8.310 nan 0.000 0.555 117 T N 0.406 115.142 114.554 0.304 0.000 2.906 117 T HA 0.716 5.066 4.350 -0.000 0.000 0.295 117 T C -1.298 173.677 174.700 0.457 0.000 1.075 117 T CA -0.681 61.603 62.100 0.306 0.000 1.005 117 T CB 1.671 70.650 68.868 0.185 0.000 1.136 117 T HN 0.465 nan 8.240 nan 0.000 0.498 118 Q N 0.362 120.461 119.800 0.498 0.000 2.322 118 Q HA 0.697 5.037 4.340 -0.000 0.000 0.265 118 Q C -0.111 176.192 176.000 0.505 0.000 0.985 118 Q CA -0.270 55.873 55.803 0.567 0.000 0.849 118 Q CB 1.255 30.395 28.738 0.671 0.000 1.274 118 Q HN 1.112 nan 8.270 nan 0.000 0.449 119 G N 2.148 111.124 108.800 0.294 0.000 2.938 119 G HA2 0.796 4.756 3.960 -0.000 0.000 0.258 119 G HA3 0.796 4.756 3.960 -0.000 0.000 0.258 119 G C -1.375 173.665 174.900 0.234 0.000 1.356 119 G CA -0.390 44.837 45.100 0.213 0.000 1.052 119 G HN 0.772 nan 8.290 nan 0.000 0.550 120 L N -2.766 118.553 121.223 0.160 0.000 2.838 120 L HA 0.869 5.209 4.340 -0.000 0.000 0.266 120 L C -0.421 176.498 176.870 0.082 0.000 1.040 120 L CA -0.996 53.945 54.840 0.169 0.000 0.906 120 L CB 1.447 43.738 42.059 0.386 0.000 1.501 120 L HN 1.028 nan 8.230 nan 0.000 0.407 121 S N -0.729 115.009 115.700 0.063 0.000 2.550 121 S HA 0.966 5.436 4.470 -0.000 0.000 0.270 121 S C -1.457 173.211 174.600 0.114 0.000 1.145 121 S CA -0.575 57.641 58.200 0.028 0.000 0.852 121 S CB 1.918 64.962 63.200 -0.260 0.000 1.119 121 S HN 1.077 nan 8.310 nan 0.000 0.465 122 V N 2.890 122.924 119.914 0.200 0.000 2.733 122 V HA 0.724 4.844 4.120 -0.000 0.000 0.306 122 V C -0.971 175.313 176.094 0.316 0.000 1.084 122 V CA -0.586 61.762 62.300 0.080 0.000 0.905 122 V CB 1.586 33.182 31.823 -0.378 0.000 1.010 122 V HN 1.279 nan 8.190 nan 0.000 0.424 123 H N 1.998 121.177 119.070 0.181 0.000 2.980 123 H HA 0.926 5.482 4.556 -0.000 0.000 0.367 123 H C -1.123 174.336 175.328 0.219 0.000 1.206 123 H CA -1.058 55.054 56.048 0.106 0.000 1.126 123 H CB 2.178 31.882 29.762 -0.096 0.000 1.838 123 H HN 0.675 nan 8.280 nan 0.000 0.552 124 V N -0.209 119.810 119.914 0.174 0.000 3.078 124 V HA 0.750 4.870 4.120 -0.000 0.000 0.311 124 V C -0.844 175.344 176.094 0.157 0.000 1.138 124 V CA -1.202 61.211 62.300 0.189 0.000 1.007 124 V CB 2.257 34.150 31.823 0.116 0.000 1.045 124 V HN 0.966 nan 8.190 nan 0.000 0.432 125 R N 2.169 122.792 120.500 0.204 0.000 2.532 125 R HA 0.592 4.932 4.340 -0.000 0.000 0.297 125 R C -2.985 173.346 176.300 0.052 0.000 0.984 125 R CA -1.779 54.374 56.100 0.089 0.000 0.884 125 R CB 2.509 32.903 30.300 0.157 0.000 1.182 125 R HN 0.549 nan 8.270 nan 0.000 0.442 126 P HA 0.067 nan 4.420 nan 0.000 0.269 126 P C -0.795 176.528 177.300 0.038 0.000 1.209 126 P CA -0.282 62.797 63.100 -0.035 0.000 0.776 126 P CB 0.773 32.314 31.700 -0.264 0.000 0.876 127 V N 4.297 124.238 119.914 0.044 0.000 2.531 127 V HA 0.261 4.380 4.120 -0.000 0.000 0.301 127 V C 0.049 176.169 176.094 0.044 0.000 1.034 127 V CA -0.696 61.638 62.300 0.056 0.000 0.865 127 V CB 1.800 33.640 31.823 0.028 0.000 0.995 127 V HN 0.374 nan 8.190 nan 0.000 0.424 128 I N 6.046 126.671 120.570 0.091 0.000 2.363 128 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 128 I C 1.032 177.174 176.117 0.041 0.000 1.075 128 I CA 0.435 61.728 61.300 -0.011 0.000 1.333 128 I CB 0.810 38.780 38.000 -0.050 0.000 1.415 128 I HN 0.607 nan 8.210 nan 0.000 0.502 129 L N 5.272 126.512 121.223 0.028 0.000 2.145 129 L HA 0.127 4.467 4.340 -0.000 0.000 0.201 129 L C 0.926 177.831 176.870 0.060 0.000 1.075 129 L CA 0.821 55.687 54.840 0.044 0.000 0.773 129 L CB -0.160 41.922 42.059 0.039 0.000 0.936 129 L HN 0.481 nan 8.230 nan 0.000 0.451 130 K N 0.117 120.567 120.400 0.084 0.000 2.422 130 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 130 K C -0.729 175.983 176.600 0.188 0.000 0.933 130 K CA -0.750 55.602 56.287 0.108 0.000 0.798 130 K CB 2.680 35.236 32.500 0.092 0.000 1.238 130 K HN -0.044 nan 8.250 nan 0.000 0.428 131 R N 1.475 122.076 120.500 0.169 0.000 2.694 131 R HA 0.090 4.430 4.340 -0.000 0.000 0.268 131 R C 0.052 176.476 176.300 0.207 0.000 1.061 131 R CA 0.007 56.246 56.100 0.231 0.000 1.133 131 R CB 0.385 30.766 30.300 0.135 0.000 1.020 131 R HN 0.479 nan 8.270 nan 0.000 0.475 132 N N 0.329 119.129 118.700 0.166 0.000 2.314 132 N HA 0.117 4.857 4.740 -0.000 0.000 0.294 132 N C 0.537 175.987 175.510 -0.100 0.000 1.029 132 N CA 0.143 53.132 53.050 -0.102 0.000 0.845 132 N CB 1.942 40.109 38.487 -0.533 0.000 1.321 132 N HN 0.666 nan 8.380 nan 0.000 0.481 133 S N 1.715 117.375 115.700 -0.067 0.000 2.383 133 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 133 S C 1.762 176.321 174.600 -0.068 0.000 1.030 133 S CA 2.293 60.466 58.200 -0.046 0.000 1.002 133 S CB -0.458 62.723 63.200 -0.032 0.000 0.829 133 S HN 0.736 nan 8.310 nan 0.000 0.467 134 S N 0.103 115.735 115.700 -0.115 0.000 2.507 134 S HA 0.398 4.868 4.470 -0.000 0.000 0.235 134 S C 1.394 175.925 174.600 -0.116 0.000 0.988 134 S CA 1.190 59.324 58.200 -0.110 0.000 0.944 134 S CB -0.683 62.443 63.200 -0.124 0.000 0.762 134 S HN 1.947 nan 8.310 nan 0.000 0.526 135 A N -0.718 122.004 122.820 -0.164 0.000 2.847 135 A HA -0.196 4.124 4.320 -0.000 0.000 0.263 135 A C 0.247 177.778 177.584 -0.089 0.000 1.391 135 A CA 1.317 53.313 52.037 -0.068 0.000 0.866 135 A CB -2.235 16.786 19.000 0.035 0.000 1.057 135 A HN 0.717 nan 8.150 nan 0.000 0.673 136 Q N -1.649 117.935 119.800 -0.358 0.000 2.375 136 Q HA 0.684 5.024 4.340 -0.000 0.000 0.271 136 Q C -1.622 174.105 176.000 -0.454 0.000 1.074 136 Q CA -0.548 55.140 55.803 -0.192 0.000 0.808 136 Q CB 1.766 30.461 28.738 -0.073 0.000 1.327 136 Q HN 0.507 nan 8.270 nan 0.000 0.441 137 Y N -0.160 120.180 120.300 0.066 0.000 2.373 137 Y HA 0.419 4.969 4.550 -0.000 0.000 0.336 137 Y C -0.221 175.724 175.900 0.077 0.000 0.979 137 Y CA -0.600 57.536 58.100 0.060 0.000 1.080 137 Y CB 2.420 40.914 38.460 0.056 0.000 1.190 137 Y HN 0.382 nan 8.280 nan 0.000 0.446 138 S N 1.982 117.770 115.700 0.146 0.000 2.513 138 S HA 0.829 5.299 4.470 -0.000 0.000 0.299 138 S C -1.150 173.420 174.600 -0.049 0.000 1.087 138 S CA -0.720 57.513 58.200 0.056 0.000 1.012 138 S CB 1.873 65.086 63.200 0.023 0.000 1.044 138 S HN 0.356 nan 8.310 nan 0.000 0.485 139 V N 2.950 122.735 119.914 -0.216 0.000 2.808 139 V HA 0.488 4.608 4.120 -0.000 0.000 0.308 139 V C -0.164 175.746 176.094 -0.306 0.000 1.099 139 V CA -0.679 61.413 62.300 -0.347 0.000 0.920 139 V CB 2.175 33.556 31.823 -0.738 0.000 1.014 139 V HN 0.920 nan 8.190 nan 0.000 0.425 140 Q N 3.550 123.238 119.800 -0.187 0.000 2.166 140 Q HA 0.578 4.918 4.340 -0.000 0.000 0.226 140 Q C -0.042 175.889 176.000 -0.115 0.000 0.989 140 Q CA -1.048 54.681 55.803 -0.123 0.000 0.966 140 Q CB 0.841 29.538 28.738 -0.068 0.000 1.173 140 Q HN 0.586 nan 8.270 nan 0.000 0.509 141 K N 0.966 121.329 120.400 -0.061 0.000 2.543 141 K HA 0.122 4.442 4.320 -0.000 0.000 0.279 141 K C -0.589 175.989 176.600 -0.037 0.000 1.001 141 K CA 0.928 57.194 56.287 -0.034 0.000 1.088 141 K CB -0.182 32.312 32.500 -0.011 0.000 0.863 141 K HN 0.848 nan 8.250 nan 0.000 0.488 142 T N 0.760 115.299 114.554 -0.025 0.000 3.041 142 T HA 0.058 4.408 4.350 -0.000 0.000 0.321 142 T C -0.581 174.117 174.700 -0.003 0.000 1.184 142 T CA -0.702 61.385 62.100 -0.022 0.000 1.050 142 T CB 1.691 70.537 68.868 -0.037 0.000 1.159 142 T HN 0.461 nan 8.240 nan 0.000 0.469 143 S N 1.543 117.238 115.700 -0.008 0.000 2.531 143 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 143 S C 0.904 175.497 174.600 -0.012 0.000 1.305 143 S CA -0.403 57.795 58.200 -0.003 0.000 1.058 143 S CB -0.071 63.120 63.200 -0.015 0.000 0.899 143 S HN 0.530 nan 8.310 nan 0.000 0.493 144 I N 4.178 124.753 120.570 0.009 0.000 2.685 144 I HA 0.422 4.591 4.170 -0.000 0.000 0.251 144 I C 1.442 177.512 176.117 -0.078 0.000 1.102 144 I CA 1.028 62.307 61.300 -0.035 0.000 1.442 144 I CB -0.146 37.857 38.000 0.004 0.000 1.194 144 I HN 0.891 nan 8.210 nan 0.000 0.448 145 G N -0.947 107.856 108.800 0.004 0.000 2.398 145 G HA2 0.334 4.294 3.960 -0.000 0.000 0.251 145 G HA3 0.334 4.294 3.960 -0.000 0.000 0.251 145 G C -1.363 173.613 174.900 0.126 0.000 1.277 145 G CA -0.210 44.869 45.100 -0.035 0.000 0.927 145 G HN 0.056 nan 8.290 nan 0.000 0.477 146 S N -1.131 114.635 115.700 0.109 0.000 2.607 146 S HA 0.803 5.273 4.470 -0.000 0.000 0.273 146 S C -1.005 173.875 174.600 0.467 0.000 1.148 146 S CA -0.603 57.781 58.200 0.306 0.000 0.833 146 S CB 1.904 65.242 63.200 0.229 0.000 1.130 146 S HN 0.724 nan 8.310 nan 0.000 0.470 147 I N 1.755 122.726 120.570 0.669 0.000 2.608 147 I HA 0.584 4.754 4.170 -0.000 0.000 0.295 147 I C -0.351 176.127 176.117 0.602 0.000 1.049 147 I CA -0.748 60.956 61.300 0.673 0.000 1.063 147 I CB 2.126 40.525 38.000 0.666 0.000 1.248 147 I HN 0.657 nan 8.210 nan 0.000 0.424 148 R N 5.614 126.390 120.500 0.460 0.000 2.837 148 R HA 0.761 5.101 4.340 -0.000 0.000 0.271 148 R C -1.129 175.198 176.300 0.044 0.000 0.993 148 R CA -0.984 55.237 56.100 0.202 0.000 0.931 148 R CB 2.036 32.245 30.300 -0.153 0.000 1.206 148 R HN 0.634 nan 8.270 nan 0.000 0.474 149 M N 0.746 120.232 119.600 -0.191 0.000 2.250 149 M HA 0.428 4.908 4.480 -0.000 0.000 0.344 149 M C -0.282 175.890 176.300 -0.212 0.000 1.150 149 M CA -0.285 54.772 55.300 -0.405 0.000 1.147 149 M CB 1.385 33.365 32.600 -1.034 0.000 1.498 149 M HN 0.624 nan 8.290 nan 0.000 0.461 150 R N 3.161 123.589 120.500 -0.120 0.000 2.363 150 R HA 0.473 4.813 4.340 -0.000 0.000 0.297 150 R C -2.729 173.555 176.300 -0.026 0.000 1.208 150 R CA -1.783 54.272 56.100 -0.076 0.000 1.121 150 R CB 1.099 31.366 30.300 -0.054 0.000 1.124 150 R HN 0.505 nan 8.270 nan 0.000 0.561 151 P HA 0.000 nan 4.420 nan 0.000 0.268 151 P C -1.440 175.790 177.300 -0.116 0.000 1.204 151 P CA 0.428 63.380 63.100 -0.247 0.000 0.768 151 P CB 0.390 31.965 31.700 -0.208 0.000 0.842 152 Y N -0.368 119.731 120.300 -0.335 0.000 2.715 152 Y HA 0.494 5.044 4.550 0.000 0.000 0.331 152 Y C 0.245 175.995 175.900 -0.249 0.000 1.197 152 Y CA -1.590 56.366 58.100 -0.240 0.000 1.079 152 Y CB 0.269 38.612 38.460 -0.196 0.000 1.298 152 Y HN 0.380 nan 8.280 nan 0.000 0.477 153 N N 0.334 118.988 118.700 -0.078 0.000 2.708 153 N HA -0.105 4.635 4.740 -0.000 0.000 0.255 153 N C 0.689 176.072 175.510 -0.212 0.000 1.046 153 N CA 2.074 55.031 53.050 -0.154 0.000 0.715 153 N CB -1.117 37.217 38.487 -0.255 0.000 0.895 153 N HN 1.877 nan 8.380 nan 0.000 0.545 154 G N -1.588 107.123 108.800 -0.147 0.000 2.550 154 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.233 154 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.233 154 G C 0.489 175.295 174.900 -0.157 0.000 1.170 154 G CA 0.516 45.539 45.100 -0.128 0.000 0.693 154 G HN 1.013 nan 8.290 nan 0.000 0.512 155 S N 0.140 115.671 115.700 -0.282 0.000 2.550 155 S HA 0.456 4.926 4.470 -0.000 0.000 0.285 155 S C 0.325 174.816 174.600 -0.182 0.000 1.326 155 S CA 1.073 59.077 58.200 -0.327 0.000 1.037 155 S CB 1.389 64.020 63.200 -0.949 0.000 0.838 155 S HN 1.476 nan 8.310 nan 0.000 0.519 156 S N -0.348 115.365 115.700 0.021 0.000 2.533 156 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 156 S C 0.585 175.289 174.600 0.172 0.000 1.143 156 S CA -0.161 58.070 58.200 0.052 0.000 0.891 156 S CB 1.077 64.285 63.200 0.015 0.000 1.105 156 S HN 0.793 nan 8.310 nan 0.000 0.468 157 A N 3.240 126.129 122.820 0.114 0.000 1.940 157 A HA 0.415 4.734 4.320 -0.000 0.000 0.219 157 A C 1.773 179.394 177.584 0.061 0.000 1.176 157 A CA 2.081 54.179 52.037 0.102 0.000 0.631 157 A CB -1.731 17.293 19.000 0.040 0.000 0.814 157 A HN 2.397 nan 8.150 nan 0.000 0.446 158 G N -1.260 107.564 108.800 0.041 0.000 2.514 158 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.265 158 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.265 158 G C 0.939 175.849 174.900 0.017 0.000 1.150 158 G CA 1.256 46.371 45.100 0.024 0.000 0.959 158 G HN 1.597 nan 8.290 nan 0.000 0.556 159 S N -0.266 115.445 115.700 0.018 0.000 2.577 159 S HA 0.511 4.981 4.470 -0.000 0.000 0.219 159 S C 0.820 175.436 174.600 0.026 0.000 0.962 159 S CA 0.692 58.901 58.200 0.016 0.000 0.921 159 S CB 0.414 63.621 63.200 0.013 0.000 0.789 159 S HN 1.219 nan 8.310 nan 0.000 0.497 160 V N 2.690 122.630 119.914 0.043 0.000 2.740 160 V HA 0.110 4.229 4.120 -0.000 0.000 0.303 160 V C 0.742 176.876 176.094 0.067 0.000 1.054 160 V CA -0.371 61.977 62.300 0.080 0.000 1.106 160 V CB 0.742 32.636 31.823 0.117 0.000 0.957 160 V HN 0.568 nan 8.190 nan 0.000 0.486 161 Q N 2.273 122.094 119.800 0.036 0.000 2.286 161 Q HA 0.001 4.341 4.340 -0.000 0.000 0.290 161 Q C 1.067 177.097 176.000 0.050 0.000 1.049 161 Q CA 0.720 56.463 55.803 -0.100 0.000 0.923 161 Q CB 0.877 29.346 28.738 -0.448 0.000 1.183 161 Q HN 1.039 nan 8.270 nan 0.000 0.383 162 T N -0.934 113.640 114.554 0.035 0.000 3.000 162 T HA 0.155 4.505 4.350 -0.000 0.000 0.248 162 T C 0.372 175.213 174.700 0.235 0.000 1.034 162 T CA 0.130 62.305 62.100 0.125 0.000 1.060 162 T CB 0.484 69.340 68.868 -0.020 0.000 0.983 162 T HN 0.465 nan 8.240 nan 0.000 0.482 163 T N 2.896 117.509 114.554 0.099 0.000 2.829 163 T HA 0.705 5.055 4.350 -0.000 0.000 0.280 163 T C -0.487 174.240 174.700 0.045 0.000 0.999 163 T CA -0.620 61.572 62.100 0.153 0.000 0.983 163 T CB 1.983 70.937 68.868 0.143 0.000 0.968 163 T HN 0.465 nan 8.240 nan 0.000 0.446 164 V N 0.882 120.853 119.914 0.096 0.000 2.960 164 V HA 0.784 4.904 4.120 -0.000 0.000 0.315 164 V C -0.863 175.061 176.094 -0.284 0.000 1.087 164 V CA -1.071 61.151 62.300 -0.129 0.000 0.982 164 V CB 2.202 33.922 31.823 -0.173 0.000 1.039 164 V HN 0.751 nan 8.190 nan 0.000 0.437 165 N N 0.854 119.254 118.700 -0.500 0.000 2.402 165 N HA 0.730 5.470 4.740 -0.000 0.000 0.294 165 N C -1.525 173.464 175.510 -0.868 0.000 1.203 165 N CA -0.192 52.582 53.050 -0.461 0.000 0.838 165 N CB 2.026 40.398 38.487 -0.190 0.000 1.306 165 N HN 0.713 nan 8.380 nan 0.000 0.510 166 F N -0.273 119.650 119.950 -0.044 0.000 2.556 166 F HA 0.433 4.960 4.527 0.000 0.000 0.314 166 F C 0.191 175.969 175.800 -0.037 0.000 1.106 166 F CA -0.621 57.345 58.000 -0.057 0.000 0.911 166 F CB 1.959 40.940 39.000 -0.031 0.000 1.190 166 F HN 0.104 nan 8.300 nan 0.000 0.448 167 S N 2.560 118.342 115.700 0.137 0.000 2.500 167 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 167 S C -1.232 173.438 174.600 0.117 0.000 1.092 167 S CA -0.565 57.687 58.200 0.088 0.000 1.030 167 S CB 1.782 65.005 63.200 0.039 0.000 1.031 167 S HN 0.535 nan 8.310 nan 0.000 0.483 168 L N 4.245 125.523 121.223 0.093 0.000 2.369 168 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 168 L C -0.070 176.855 176.870 0.092 0.000 1.108 168 L CA -0.069 54.838 54.840 0.112 0.000 0.852 168 L CB -0.050 42.059 42.059 0.084 0.000 1.169 168 L HN 0.481 nan 8.230 nan 0.000 0.452 169 N N 6.233 125.019 118.700 0.142 0.000 2.441 169 N HA 0.171 4.911 4.740 -0.000 0.000 0.251 169 N C -2.393 173.180 175.510 0.105 0.000 1.242 169 N CA -1.277 51.850 53.050 0.129 0.000 0.898 169 N CB 0.267 38.858 38.487 0.172 0.000 1.100 169 N HN 0.427 nan 8.380 nan 0.000 0.443 170 P HA 0.133 nan 4.420 nan 0.000 0.269 170 P C -0.761 176.592 177.300 0.088 0.000 1.215 170 P CA 0.206 63.275 63.100 -0.052 0.000 0.780 170 P CB 0.305 31.995 31.700 -0.016 0.000 0.898 171 F N -1.939 118.075 119.950 0.107 0.000 2.711 171 F HA 0.774 5.301 4.527 -0.000 0.000 0.313 171 F C -1.204 174.678 175.800 0.136 0.000 1.141 171 F CA -1.054 57.048 58.000 0.170 0.000 0.941 171 F CB 0.546 39.723 39.000 0.294 0.000 1.349 171 F HN 0.053 nan 8.300 nan 0.000 0.464 172 T N 2.337 117.239 114.554 0.578 0.000 2.876 172 T HA 0.711 5.061 4.350 -0.000 0.000 0.289 172 T C -1.043 173.895 174.700 0.398 0.000 1.014 172 T CA -0.574 61.767 62.100 0.402 0.000 0.986 172 T CB 1.613 70.605 68.868 0.206 0.000 1.021 172 T HN 0.637 nan 8.240 nan 0.000 0.458 173 L N 3.473 124.889 121.223 0.321 0.000 2.322 173 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 173 L C -0.088 176.950 176.870 0.280 0.000 1.014 173 L CA -0.981 53.963 54.840 0.174 0.000 0.815 173 L CB 1.309 43.280 42.059 -0.147 0.000 1.247 173 L HN 0.499 nan 8.230 nan 0.000 0.421 174 N N 1.943 120.828 118.700 0.309 0.000 2.446 174 N HA 0.110 4.849 4.740 -0.000 0.000 0.265 174 N C -1.128 174.601 175.510 0.366 0.000 0.975 174 N CA -0.550 52.671 53.050 0.285 0.000 0.928 174 N CB 2.304 40.900 38.487 0.182 0.000 1.160 174 N HN 0.545 nan 8.380 nan 0.000 0.495 175 D N 2.454 123.069 120.400 0.357 0.000 2.470 175 D HA 0.092 4.732 4.640 -0.000 0.000 0.226 175 D C -0.217 176.165 176.300 0.137 0.000 1.196 175 D CA 0.106 54.277 54.000 0.286 0.000 0.979 175 D CB 0.184 41.194 40.800 0.349 0.000 1.059 175 D HN 0.296 nan 8.370 nan 0.000 0.515 176 T N 0.000 114.614 114.554 0.100 0.000 3.816 176 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 176 T CA 0.000 62.130 62.100 0.050 0.000 1.349 176 T CB 0.000 68.898 68.868 0.049 0.000 0.612 176 T HN 0.000 nan 8.240 nan 0.000 0.658