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 3bx9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELITENMHM KLYMEGTVNN HHFKCTSEGE GKPYEGTQTM RIKVVEGGPL DATA SEQUENCE PFAFDILATS FXXXSKTFIN HTQGIPDFFK QSFPEGFTWE RVTTYEDGGV DATA SEQUENCE LTATQDTSLQ DGCLIYNVKI RGVNFPSNGP VMQKKTLGWE ASTEMLYPAD DATA SEQUENCE GGLEGRSDMA LKLVGGGHLI CNLKTTYRSK KPAKNLKMPG VYYVDRRLER DATA SEQUENCE IKEADKETYV EQHEVAVARY CDLPSKL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.628 174.600 0.046 0.000 1.055 2 S CA 0.000 58.237 58.200 0.062 0.000 1.107 2 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 3 E N 1.721 121.942 120.200 0.036 0.000 2.072 3 E HA 0.014 4.365 4.350 0.001 0.000 0.190 3 E C 1.757 178.372 176.600 0.026 0.000 0.982 3 E CA 1.424 57.840 56.400 0.026 0.000 0.803 3 E CB -0.182 29.531 29.700 0.021 0.000 0.755 3 E HN 0.698 nan 8.360 nan 0.000 0.453 4 L N 0.660 121.902 121.223 0.031 0.000 2.049 4 L HA -0.020 4.320 4.340 0.001 0.000 0.203 4 L C 1.070 177.904 176.870 -0.059 0.000 1.074 4 L CA 0.430 55.269 54.840 -0.002 0.000 0.749 4 L CB -0.031 42.048 42.059 0.034 0.000 0.907 4 L HN 0.108 nan 8.230 nan 0.000 0.439 5 I N 1.241 121.798 120.570 -0.021 0.000 2.291 5 I HA 0.144 4.315 4.170 0.001 0.000 0.290 5 I C 0.610 176.816 176.117 0.148 0.000 1.050 5 I CA 0.091 61.359 61.300 -0.055 0.000 1.245 5 I CB 0.444 38.368 38.000 -0.127 0.000 1.405 5 I HN 0.201 nan 8.210 nan 0.000 0.478 6 T N 1.726 116.344 114.554 0.106 0.000 2.892 6 T HA 0.339 4.689 4.350 0.001 0.000 0.280 6 T C 0.946 175.804 174.700 0.263 0.000 1.004 6 T CA -0.407 61.795 62.100 0.170 0.000 0.950 6 T CB 1.674 70.590 68.868 0.079 0.000 1.309 6 T HN 0.465 nan 8.240 nan 0.000 0.592 7 E N 0.156 120.475 120.200 0.198 0.000 2.230 7 E HA 0.053 4.403 4.350 0.001 0.000 0.192 7 E C 0.065 176.786 176.600 0.203 0.000 0.987 7 E CA 0.528 57.068 56.400 0.234 0.000 0.841 7 E CB 0.120 29.889 29.700 0.115 0.000 0.783 7 E HN 0.563 nan 8.360 nan 0.000 0.481 8 N N 0.549 119.343 118.700 0.157 0.000 2.296 8 N HA 0.292 5.032 4.740 0.001 0.000 0.294 8 N C -0.945 174.663 175.510 0.164 0.000 1.033 8 N CA -0.349 52.801 53.050 0.166 0.000 0.839 8 N CB 1.683 40.248 38.487 0.130 0.000 1.395 8 N HN 0.021 nan 8.380 nan 0.000 0.479 9 M N 1.183 120.924 119.600 0.234 0.000 2.446 9 M HA 0.244 4.724 4.480 0.001 0.000 0.294 9 M C -0.949 175.522 176.300 0.285 0.000 1.158 9 M CA -0.615 54.819 55.300 0.224 0.000 0.899 9 M CB 2.573 35.267 32.600 0.156 0.000 1.687 9 M HN 0.536 nan 8.290 nan 0.000 0.455 10 H N 1.780 120.918 119.070 0.113 0.000 2.502 10 H HA 0.754 5.311 4.556 0.001 0.000 0.338 10 H C -1.404 173.949 175.328 0.042 0.000 1.155 10 H CA -0.112 55.977 56.048 0.067 0.000 1.237 10 H CB 1.279 31.055 29.762 0.024 0.000 1.534 10 H HN 0.604 nan 8.280 nan 0.000 0.523 11 M N 2.756 122.110 119.600 -0.411 0.000 2.530 11 M HA 0.426 4.906 4.480 0.001 0.000 0.307 11 M C -1.057 175.024 176.300 -0.366 0.000 1.161 11 M CA -0.694 54.390 55.300 -0.360 0.000 0.903 11 M CB 2.632 35.007 32.600 -0.375 0.000 1.711 11 M HN 0.374 nan 8.290 nan 0.000 0.451 12 K N 2.406 122.660 120.400 -0.243 0.000 2.378 12 K HA 0.792 5.112 4.320 0.001 0.000 0.252 12 K C -1.761 174.718 176.600 -0.202 0.000 0.931 12 K CA -0.733 55.452 56.287 -0.170 0.000 0.794 12 K CB 3.097 35.580 32.500 -0.028 0.000 1.181 12 K HN 0.689 nan 8.250 nan 0.000 0.425 13 L N 2.410 123.488 121.223 -0.241 0.000 2.401 13 L HA 0.579 4.920 4.340 0.001 0.000 0.266 13 L C -1.854 174.825 176.870 -0.319 0.000 0.991 13 L CA -0.673 54.133 54.840 -0.057 0.000 0.818 13 L CB 1.349 43.567 42.059 0.265 0.000 1.321 13 L HN 0.605 nan 8.230 nan 0.000 0.413 14 Y N 5.001 125.382 120.300 0.136 0.000 2.361 14 Y HA 0.599 5.149 4.550 0.000 0.000 0.337 14 Y C -0.179 175.754 175.900 0.056 0.000 0.965 14 Y CA -0.604 57.553 58.100 0.095 0.000 1.091 14 Y CB 2.079 40.572 38.460 0.056 0.000 1.182 14 Y HN 0.519 nan 8.280 nan 0.000 0.450 15 M N 3.555 123.253 119.600 0.162 0.000 2.327 15 M HA 0.514 4.994 4.480 0.001 0.000 0.298 15 M C -1.793 174.484 176.300 -0.037 0.000 1.065 15 M CA -0.330 54.991 55.300 0.035 0.000 0.916 15 M CB 2.287 34.883 32.600 -0.006 0.000 1.630 15 M HN 0.849 nan 8.290 nan 0.000 0.442 16 E N 2.907 123.008 120.200 -0.165 0.000 2.293 16 E HA 0.819 5.169 4.350 0.001 0.000 0.270 16 E C -1.280 174.981 176.600 -0.565 0.000 0.879 16 E CA -0.694 55.491 56.400 -0.359 0.000 0.756 16 E CB 2.555 32.147 29.700 -0.181 0.000 1.208 16 E HN 0.951 nan 8.360 nan 0.000 0.428 17 G N 0.991 109.118 108.800 -1.121 0.000 2.548 17 G HA2 0.513 4.474 3.960 0.001 0.000 0.301 17 G HA3 0.513 4.474 3.960 0.001 0.000 0.301 17 G C -1.371 173.044 174.900 -0.808 0.000 1.349 17 G CA -0.476 44.088 45.100 -0.893 0.000 0.792 17 G HN 0.391 nan 8.290 nan 0.000 0.481 18 T N -0.269 114.165 114.554 -0.200 0.000 2.971 18 T HA 0.583 4.933 4.350 0.001 0.000 0.304 18 T C -1.144 173.633 174.700 0.129 0.000 1.038 18 T CA -0.359 61.777 62.100 0.060 0.000 1.007 18 T CB 1.888 70.791 68.868 0.058 0.000 1.055 18 T HN 0.606 nan 8.240 nan 0.000 0.451 19 V N 3.800 123.791 119.914 0.128 0.000 2.483 19 V HA 0.399 4.519 4.120 0.001 0.000 0.297 19 V C -0.034 176.011 176.094 -0.082 0.000 1.027 19 V CA -1.011 61.172 62.300 -0.195 0.000 0.855 19 V CB 1.346 32.582 31.823 -0.979 0.000 0.995 19 V HN 1.004 nan 8.190 nan 0.000 0.424 20 N N 4.875 123.579 118.700 0.008 0.000 2.714 20 N HA -0.211 4.530 4.740 0.001 0.000 0.252 20 N C 0.598 176.173 175.510 0.108 0.000 1.014 20 N CA 1.111 54.206 53.050 0.074 0.000 0.735 20 N CB -0.996 37.530 38.487 0.065 0.000 0.924 20 N HN 0.874 nan 8.380 nan 0.000 0.540 21 N N -2.262 116.504 118.700 0.110 0.000 2.800 21 N HA -0.286 4.454 4.740 0.001 0.000 0.250 21 N C -0.636 174.989 175.510 0.192 0.000 1.078 21 N CA 1.097 54.221 53.050 0.124 0.000 0.804 21 N CB -1.352 37.194 38.487 0.098 0.000 1.135 21 N HN 0.733 nan 8.380 nan 0.000 0.565 22 H N 1.022 120.189 119.070 0.163 0.000 2.556 22 H HA 0.137 4.693 4.556 0.000 0.000 0.310 22 H C -0.299 175.242 175.328 0.356 0.000 1.057 22 H CA -0.177 56.020 56.048 0.247 0.000 1.264 22 H CB 0.616 30.547 29.762 0.282 0.000 1.404 22 H HN 0.193 nan 8.280 nan 0.000 0.462 23 H N 6.594 125.502 119.070 -0.272 0.000 2.582 23 H HA 0.189 4.745 4.556 0.000 0.000 0.345 23 H C -1.002 174.260 175.328 -0.111 0.000 1.104 23 H CA 0.074 56.023 56.048 -0.165 0.000 1.390 23 H CB 0.464 30.129 29.762 -0.161 0.000 1.461 23 H HN 0.588 nan 8.280 nan 0.000 0.551 24 F N 1.119 120.661 119.950 -0.680 0.000 2.741 24 F HA 0.595 5.122 4.527 0.000 0.000 0.313 24 F C -1.921 173.653 175.800 -0.375 0.000 1.153 24 F CA -1.165 56.639 58.000 -0.327 0.000 0.931 24 F CB 1.456 40.467 39.000 0.019 0.000 1.335 24 F HN 0.283 nan 8.300 nan 0.000 0.460 25 K N 1.470 121.880 120.400 0.018 0.000 2.501 25 K HA 0.698 5.018 4.320 0.001 0.000 0.252 25 K C -1.931 174.808 176.600 0.232 0.000 0.934 25 K CA -0.641 55.658 56.287 0.018 0.000 0.797 25 K CB 2.394 34.918 32.500 0.040 0.000 1.270 25 K HN 0.854 nan 8.250 nan 0.000 0.431 26 C N 1.074 120.530 119.300 0.259 0.000 2.707 26 C HA 0.712 5.172 4.460 0.001 0.000 0.313 26 C C 0.045 175.175 174.990 0.235 0.000 1.209 26 C CA -0.550 58.657 59.018 0.316 0.000 1.635 26 C CB 1.712 29.775 27.740 0.538 0.000 2.206 26 C HN 0.925 nan 8.230 nan 0.000 0.485 27 T N -0.445 114.217 114.554 0.180 0.000 2.906 27 T HA 0.894 5.244 4.350 0.001 0.000 0.295 27 T C -0.681 174.063 174.700 0.073 0.000 1.075 27 T CA -0.421 61.711 62.100 0.052 0.000 1.005 27 T CB 1.718 70.566 68.868 -0.033 0.000 1.136 27 T HN 1.113 nan 8.240 nan 0.000 0.498 28 S N 0.346 116.042 115.700 -0.006 0.000 2.570 28 S HA 0.689 5.160 4.470 0.001 0.000 0.270 28 S C -1.655 172.908 174.600 -0.061 0.000 1.149 28 S CA -0.984 57.219 58.200 0.005 0.000 0.837 28 S CB 2.010 65.251 63.200 0.069 0.000 1.124 28 S HN 0.875 nan 8.310 nan 0.000 0.465 29 E N -0.137 120.035 120.200 -0.047 0.000 2.266 29 E HA 0.713 5.063 4.350 0.001 0.000 0.268 29 E C -0.236 176.263 176.600 -0.168 0.000 0.879 29 E CA -1.132 55.217 56.400 -0.085 0.000 0.762 29 E CB 2.212 31.975 29.700 0.104 0.000 1.199 29 E HN 0.947 nan 8.360 nan 0.000 0.422 30 G N 1.189 109.729 108.800 -0.433 0.000 2.663 30 G HA2 0.506 4.466 3.960 0.001 0.000 0.299 30 G HA3 0.506 4.466 3.960 0.001 0.000 0.299 30 G C -1.546 173.056 174.900 -0.497 0.000 1.372 30 G CA -0.446 44.445 45.100 -0.348 0.000 0.781 30 G HN 0.462 nan 8.290 nan 0.000 0.491 31 E N -1.647 118.420 120.200 -0.221 0.000 2.413 31 E HA 0.670 5.020 4.350 0.001 0.000 0.277 31 E C -0.341 176.173 176.600 -0.144 0.000 0.958 31 E CA -0.528 55.812 56.400 -0.100 0.000 0.779 31 E CB 2.209 31.970 29.700 0.102 0.000 1.278 31 E HN 1.106 nan 8.360 nan 0.000 0.456 32 G N 1.522 110.296 108.800 -0.044 0.000 2.619 32 G HA2 0.403 4.363 3.960 0.001 0.000 0.305 32 G HA3 0.403 4.363 3.960 0.001 0.000 0.305 32 G C -1.538 173.588 174.900 0.377 0.000 1.330 32 G CA -0.827 44.283 45.100 0.018 0.000 0.789 32 G HN 0.330 nan 8.290 nan 0.000 0.487 33 K N 1.297 121.916 120.400 0.365 0.000 2.414 33 K HA 0.313 4.633 4.320 0.001 0.000 0.251 33 K C -1.975 174.823 176.600 0.331 0.000 1.037 33 K CA -1.630 54.852 56.287 0.325 0.000 0.980 33 K CB 2.789 35.421 32.500 0.220 0.000 1.280 33 K HN 0.057 nan 8.250 nan 0.000 0.451 34 P HA -0.150 nan 4.420 nan 0.000 0.218 34 P C 0.346 177.494 177.300 -0.253 0.000 1.149 34 P CA 1.195 64.140 63.100 -0.258 0.000 0.817 34 P CB 0.116 31.392 31.700 -0.706 0.000 0.785 35 Y N -0.730 119.612 120.300 0.070 0.000 2.517 35 Y HA 0.069 4.619 4.550 0.001 0.000 0.281 35 Y C 2.086 178.037 175.900 0.084 0.000 1.125 35 Y CA 0.665 58.806 58.100 0.069 0.000 1.283 35 Y CB -0.432 38.057 38.460 0.048 0.000 1.042 35 Y HN 0.018 nan 8.280 nan 0.000 0.547 36 E N -0.659 119.669 120.200 0.213 0.000 2.447 36 E HA 0.135 4.485 4.350 0.001 0.000 0.195 36 E C 1.280 177.958 176.600 0.129 0.000 1.028 36 E CA 0.426 56.922 56.400 0.159 0.000 0.876 36 E CB 0.207 29.997 29.700 0.151 0.000 0.885 36 E HN 0.459 nan 8.360 nan 0.000 0.500 37 G N 2.416 111.298 108.800 0.137 0.000 2.182 37 G HA2 -0.265 3.696 3.960 0.001 0.000 0.248 37 G HA3 -0.265 3.696 3.960 0.001 0.000 0.248 37 G C 0.230 175.187 174.900 0.096 0.000 1.042 37 G CA 0.631 45.800 45.100 0.115 0.000 0.775 37 G HN 0.302 nan 8.290 nan 0.000 0.501 38 T N -2.579 112.054 114.554 0.132 0.000 2.893 38 T HA 0.803 5.154 4.350 0.001 0.000 0.291 38 T C -0.649 174.036 174.700 -0.025 0.000 1.028 38 T CA 0.093 62.220 62.100 0.045 0.000 0.995 38 T CB 2.550 71.508 68.868 0.150 0.000 1.051 38 T HN 1.352 nan 8.240 nan 0.000 0.470 39 Q N 0.308 119.992 119.800 -0.193 0.000 2.527 39 Q HA 0.650 4.990 4.340 0.001 0.000 0.280 39 Q C -1.768 174.151 176.000 -0.135 0.000 0.977 39 Q CA -1.058 54.562 55.803 -0.305 0.000 0.837 39 Q CB 1.736 30.053 28.738 -0.701 0.000 1.454 39 Q HN 0.609 nan 8.270 nan 0.000 0.387 40 T N 1.909 116.409 114.554 -0.089 0.000 2.893 40 T HA 0.647 4.997 4.350 0.001 0.000 0.293 40 T C -0.727 173.926 174.700 -0.077 0.000 1.027 40 T CA -0.651 61.452 62.100 0.005 0.000 0.988 40 T CB 1.315 70.223 68.868 0.067 0.000 1.043 40 T HN 0.524 nan 8.240 nan 0.000 0.461 41 M N 2.131 121.697 119.600 -0.057 0.000 2.465 41 M HA 0.504 4.984 4.480 0.001 0.000 0.316 41 M C -0.508 175.747 176.300 -0.076 0.000 1.121 41 M CA -0.748 54.507 55.300 -0.076 0.000 0.934 41 M CB 2.477 35.039 32.600 -0.062 0.000 1.692 41 M HN 0.319 nan 8.290 nan 0.000 0.444 42 R N 2.684 123.145 120.500 -0.064 0.000 2.229 42 R HA 0.636 4.976 4.340 0.001 0.000 0.332 42 R C -1.141 175.127 176.300 -0.054 0.000 0.989 42 R CA -0.248 55.821 56.100 -0.052 0.000 0.842 42 R CB 0.844 31.133 30.300 -0.018 0.000 1.119 42 R HN 0.571 nan 8.270 nan 0.000 0.456 43 I N 2.634 123.144 120.570 -0.100 0.000 2.460 43 I HA 0.331 4.501 4.170 0.001 0.000 0.298 43 I C -0.132 175.969 176.117 -0.025 0.000 0.989 43 I CA -0.652 60.587 61.300 -0.102 0.000 1.173 43 I CB 1.632 39.454 38.000 -0.296 0.000 1.338 43 I HN 0.319 nan 8.210 nan 0.000 0.456 44 K N 4.857 125.278 120.400 0.035 0.000 2.397 44 K HA 0.530 4.850 4.320 0.001 0.000 0.253 44 K C -1.260 175.363 176.600 0.038 0.000 0.932 44 K CA -0.833 55.448 56.287 -0.010 0.000 0.795 44 K CB 2.582 35.105 32.500 0.038 0.000 1.159 44 K HN 0.230 nan 8.250 nan 0.000 0.424 45 V N 3.991 123.883 119.914 -0.036 0.000 2.415 45 V HA -0.019 4.101 4.120 0.001 0.000 0.267 45 V C 1.189 177.285 176.094 0.003 0.000 1.042 45 V CA -0.081 62.248 62.300 0.047 0.000 1.000 45 V CB 0.604 32.434 31.823 0.011 0.000 1.015 45 V HN 0.769 nan 8.190 nan 0.000 0.478 46 V N 1.660 121.620 119.914 0.078 0.000 3.431 46 V HA 0.369 4.490 4.120 0.001 0.000 0.253 46 V C 0.565 176.707 176.094 0.081 0.000 1.184 46 V CA 0.566 62.905 62.300 0.065 0.000 1.104 46 V CB 0.098 31.971 31.823 0.084 0.000 0.799 46 V HN 0.794 nan 8.190 nan 0.000 0.462 47 E N -0.548 119.720 120.200 0.113 0.000 2.331 47 E HA 0.533 4.883 4.350 0.001 0.000 0.275 47 E C 0.502 177.203 176.600 0.169 0.000 0.895 47 E CA -0.069 56.406 56.400 0.125 0.000 0.753 47 E CB 1.703 31.483 29.700 0.134 0.000 1.216 47 E HN 0.543 nan 8.360 nan 0.000 0.434 48 G N 2.212 111.118 108.800 0.176 0.000 2.157 48 G HA2 -0.213 3.747 3.960 0.001 0.000 0.248 48 G HA3 -0.213 3.747 3.960 0.001 0.000 0.248 48 G C 0.350 175.450 174.900 0.333 0.000 0.979 48 G CA -0.062 45.198 45.100 0.268 0.000 0.650 48 G HN 0.770 nan 8.290 nan 0.000 0.529 49 G N 0.413 109.304 108.800 0.152 0.000 2.420 49 G HA2 0.679 4.639 3.960 0.001 0.000 0.284 49 G HA3 0.679 4.639 3.960 0.001 0.000 0.284 49 G C -1.335 173.574 174.900 0.015 0.000 1.177 49 G CA -0.456 44.668 45.100 0.041 0.000 0.841 49 G HN 0.310 nan 8.290 nan 0.000 0.527 50 P HA 0.298 nan 4.420 nan 0.000 0.279 50 P C -0.091 177.093 177.300 -0.194 0.000 1.239 50 P CA -0.576 62.457 63.100 -0.112 0.000 0.789 50 P CB 1.117 32.750 31.700 -0.111 0.000 0.933 51 L N 4.345 125.388 121.223 -0.301 0.000 2.499 51 L HA 0.107 4.447 4.340 0.001 0.000 0.273 51 L C -1.134 175.380 176.870 -0.594 0.000 1.195 51 L CA -1.181 53.297 54.840 -0.604 0.000 0.882 51 L CB -0.026 41.424 42.059 -1.015 0.000 1.133 51 L HN 0.342 nan 8.230 nan 0.000 0.483 52 P HA 0.062 nan 4.420 nan 0.000 0.255 52 P C -0.720 176.497 177.300 -0.138 0.000 1.357 52 P CA 0.281 63.199 63.100 -0.304 0.000 0.839 52 P CB -0.235 31.311 31.700 -0.256 0.000 1.356 53 F N -2.592 117.234 119.950 -0.208 0.000 2.664 53 F HA 0.801 5.329 4.527 0.001 0.000 0.317 53 F C -0.767 174.933 175.800 -0.167 0.000 1.108 53 F CA -2.416 55.462 58.000 -0.203 0.000 0.957 53 F CB 0.451 39.280 39.000 -0.285 0.000 1.365 53 F HN -0.220 nan 8.300 nan 0.000 0.475 54 A N 1.577 124.454 122.820 0.095 0.000 2.491 54 A HA 0.231 4.551 4.320 0.001 0.000 0.261 54 A C 0.539 178.199 177.584 0.126 0.000 1.101 54 A CA -0.265 51.801 52.037 0.048 0.000 0.772 54 A CB -0.683 18.330 19.000 0.022 0.000 1.043 54 A HN 0.950 nan 8.150 nan 0.000 0.501 55 F N 2.025 121.932 119.950 -0.072 0.000 2.202 55 F HA -0.218 4.310 4.527 0.001 0.000 0.301 55 F C 1.561 177.462 175.800 0.167 0.000 1.082 55 F CA 2.322 60.320 58.000 -0.004 0.000 1.313 55 F CB 0.118 39.083 39.000 -0.058 0.000 1.024 55 F HN 0.711 nan 8.300 nan 0.000 0.495 56 D N 0.813 121.394 120.400 0.302 0.000 2.203 56 D HA -0.245 4.395 4.640 0.001 0.000 0.199 56 D C 2.225 178.859 176.300 0.556 0.000 0.997 56 D CA 1.934 56.161 54.000 0.378 0.000 0.863 56 D CB -0.589 40.232 40.800 0.035 0.000 0.928 56 D HN 0.602 nan 8.370 nan 0.000 0.458 57 I N -2.343 118.431 120.570 0.339 0.000 3.001 57 I HA -0.082 4.089 4.170 0.001 0.000 0.268 57 I C 1.727 177.981 176.117 0.228 0.000 1.267 57 I CA 0.768 62.287 61.300 0.365 0.000 1.472 57 I CB -0.225 37.794 38.000 0.033 0.000 1.089 57 I HN -0.105 nan 8.210 nan 0.000 0.468 58 L N 0.946 122.223 121.223 0.090 0.000 2.529 58 L HA 0.278 4.619 4.340 0.001 0.000 0.223 58 L C 2.867 179.830 176.870 0.156 0.000 1.113 58 L CA 0.503 55.342 54.840 -0.001 0.000 0.861 58 L CB -0.416 41.495 42.059 -0.246 0.000 1.012 58 L HN 0.283 nan 8.230 nan 0.000 0.461 59 A N 0.873 123.866 122.820 0.290 0.000 1.908 59 A HA -0.224 4.096 4.320 0.001 0.000 0.218 59 A C 2.356 180.079 177.584 0.233 0.000 1.181 59 A CA 2.369 54.641 52.037 0.391 0.000 0.627 59 A CB -0.864 18.399 19.000 0.438 0.000 0.818 59 A HN 0.479 nan 8.150 nan 0.000 0.445 60 T N -3.614 110.956 114.554 0.026 0.000 3.160 60 T HA 0.084 4.434 4.350 0.001 0.000 0.257 60 T C 1.493 176.163 174.700 -0.050 0.000 1.147 60 T CA 1.266 63.302 62.100 -0.106 0.000 1.064 60 T CB -0.065 68.637 68.868 -0.277 0.000 0.949 60 T HN 0.218 nan 8.240 nan 0.000 0.526 61 S N 0.170 115.909 115.700 0.064 0.000 2.503 61 S HA 0.365 4.835 4.470 0.001 0.000 0.217 61 S C 0.229 174.867 174.600 0.065 0.000 0.999 61 S CA -0.406 57.887 58.200 0.156 0.000 0.914 61 S CB -0.194 63.010 63.200 0.006 0.000 0.782 61 S HN 0.522 nan 8.310 nan 0.000 0.520 67 K N 0.686 121.119 120.400 0.056 0.000 2.486 67 K HA 0.092 4.412 4.320 0.001 0.000 0.194 67 K C 1.573 178.065 176.600 -0.180 0.000 1.033 67 K CA 0.716 56.785 56.287 -0.364 0.000 1.004 67 K CB -0.539 31.156 32.500 -1.342 0.000 0.798 67 K HN 0.550 nan 8.250 nan 0.000 0.495 68 T N 0.767 115.445 114.554 0.206 0.000 2.881 68 T HA -0.049 4.301 4.350 0.001 0.000 0.270 68 T C 0.633 175.217 174.700 -0.193 0.000 1.068 68 T CA 0.822 62.974 62.100 0.087 0.000 1.131 68 T CB -0.200 68.729 68.868 0.102 0.000 0.871 68 T HN 0.096 nan 8.240 nan 0.000 0.479 69 F N 1.451 121.433 119.950 0.052 0.000 2.894 69 F HA 0.450 4.977 4.527 0.000 0.000 0.310 69 F C 0.111 175.904 175.800 -0.013 0.000 1.204 69 F CA -0.671 57.334 58.000 0.007 0.000 1.290 69 F CB -0.444 38.569 39.000 0.022 0.000 1.317 69 F HN 0.026 nan 8.300 nan 0.000 0.545 70 I N 0.692 121.327 120.570 0.109 0.000 2.389 70 I HA 0.178 4.348 4.170 0.001 0.000 0.288 70 I C 0.017 176.207 176.117 0.122 0.000 0.999 70 I CA -1.054 60.292 61.300 0.076 0.000 1.129 70 I CB 1.276 39.295 38.000 0.032 0.000 1.288 70 I HN -0.001 nan 8.210 nan 0.000 0.444 71 N N 5.379 124.117 118.700 0.063 0.000 2.406 71 N HA -0.039 4.702 4.740 0.001 0.000 0.274 71 N C -0.504 175.023 175.510 0.029 0.000 1.249 71 N CA 0.247 53.347 53.050 0.083 0.000 0.951 71 N CB -0.020 38.511 38.487 0.074 0.000 1.241 71 N HN 0.362 nan 8.380 nan 0.000 0.485 72 H N 1.278 120.355 119.070 0.010 0.000 2.969 72 H HA 0.141 4.697 4.556 0.000 0.000 0.269 72 H C 0.615 175.923 175.328 -0.032 0.000 1.223 72 H CA -0.195 55.827 56.048 -0.045 0.000 1.400 72 H CB 0.093 29.802 29.762 -0.087 0.000 1.500 72 H HN 0.498 nan 8.280 nan 0.000 0.486 73 T N -0.024 114.530 114.554 -0.001 0.000 2.770 73 T HA 0.116 4.466 4.350 0.001 0.000 0.281 73 T C 0.631 175.335 174.700 0.007 0.000 0.981 73 T CA -0.896 61.216 62.100 0.021 0.000 0.955 73 T CB 0.826 69.705 68.868 0.019 0.000 1.060 73 T HN 0.796 nan 8.240 nan 0.000 0.531 74 Q N -0.583 119.251 119.800 0.056 0.000 2.468 74 Q HA -0.231 4.109 4.340 0.001 0.000 0.256 74 Q C 1.071 177.152 176.000 0.136 0.000 0.984 74 Q CA 0.758 56.630 55.803 0.115 0.000 1.110 74 Q CB -2.438 26.427 28.738 0.211 0.000 1.527 74 Q HN 1.776 nan 8.270 nan 0.000 0.535 75 G N 0.174 109.023 108.800 0.081 0.000 2.168 75 G HA2 -0.320 3.641 3.960 0.001 0.000 0.257 75 G HA3 -0.320 3.641 3.960 0.001 0.000 0.257 75 G C 0.229 175.167 174.900 0.063 0.000 0.997 75 G CA 0.380 45.525 45.100 0.075 0.000 0.708 75 G HN 0.496 nan 8.290 nan 0.000 0.520 76 I N 1.743 122.298 120.570 -0.025 0.000 2.662 76 I HA 0.150 4.320 4.170 0.001 0.000 0.285 76 I C -1.487 174.547 176.117 -0.138 0.000 1.161 76 I CA -1.507 59.683 61.300 -0.183 0.000 1.415 76 I CB 0.587 38.226 38.000 -0.601 0.000 1.385 76 I HN -0.077 nan 8.210 nan 0.000 0.552 77 P HA -0.054 nan 4.420 nan 0.000 0.263 77 P C -0.702 176.468 177.300 -0.218 0.000 1.195 77 P CA 0.030 63.062 63.100 -0.113 0.000 0.762 77 P CB 0.319 31.988 31.700 -0.051 0.000 0.799 78 D N 3.098 123.330 120.400 -0.279 0.000 2.411 78 D HA 0.053 4.693 4.640 0.001 0.000 0.225 78 D C 0.579 176.668 176.300 -0.351 0.000 1.156 78 D CA -0.442 53.248 54.000 -0.517 0.000 0.874 78 D CB 0.005 40.482 40.800 -0.537 0.000 1.034 78 D HN 0.199 nan 8.370 nan 0.000 0.502 79 F N 3.674 123.258 119.950 -0.610 0.000 2.216 79 F HA -0.125 4.402 4.527 0.000 0.000 0.300 79 F C 1.109 176.449 175.800 -0.767 0.000 1.085 79 F CA 1.402 58.977 58.000 -0.709 0.000 1.326 79 F CB -0.007 38.419 39.000 -0.956 0.000 1.027 79 F HN 0.322 nan 8.300 nan 0.000 0.497 80 F N 0.428 120.182 119.950 -0.326 0.000 2.094 80 F HA -0.026 4.501 4.527 0.000 0.000 0.291 80 F C 2.348 178.044 175.800 -0.173 0.000 1.109 80 F CA 1.195 58.878 58.000 -0.527 0.000 1.221 80 F CB -0.841 37.826 39.000 -0.555 0.000 1.014 80 F HN -0.327 nan 8.300 nan 0.000 0.473 81 K N 0.254 120.716 120.400 0.103 0.000 2.147 81 K HA -0.182 4.139 4.320 0.001 0.000 0.205 81 K C 1.904 178.606 176.600 0.171 0.000 1.049 81 K CA 1.294 57.723 56.287 0.237 0.000 0.936 81 K CB -0.335 32.194 32.500 0.049 0.000 0.722 81 K HN 0.388 nan 8.250 nan 0.000 0.446 82 Q N 0.002 119.770 119.800 -0.054 0.000 2.364 82 Q HA -0.038 4.303 4.340 0.001 0.000 0.207 82 Q C 1.661 177.569 176.000 -0.153 0.000 0.970 82 Q CA 0.804 56.550 55.803 -0.096 0.000 0.888 82 Q CB 0.186 28.817 28.738 -0.178 0.000 0.951 82 Q HN 0.147 nan 8.270 nan 0.000 0.469 83 S N -0.100 115.432 115.700 -0.280 0.000 2.496 83 S HA 0.049 4.520 4.470 0.001 0.000 0.224 83 S C 0.182 174.585 174.600 -0.330 0.000 0.996 83 S CA 0.134 58.104 58.200 -0.382 0.000 0.927 83 S CB 0.080 63.005 63.200 -0.458 0.000 0.774 83 S HN 0.177 nan 8.310 nan 0.000 0.524 84 F N 2.244 122.214 119.950 0.034 0.000 2.410 84 F HA 0.242 4.770 4.527 0.001 0.000 0.334 84 F C -1.029 174.778 175.800 0.012 0.000 1.134 84 F CA -1.999 56.025 58.000 0.040 0.000 1.227 84 F CB 0.399 39.432 39.000 0.054 0.000 1.194 84 F HN -0.050 nan 8.300 nan 0.000 0.571 85 P HA -0.019 nan 4.420 nan 0.000 0.240 85 P C 0.524 177.957 177.300 0.222 0.000 1.190 85 P CA 0.890 64.162 63.100 0.287 0.000 0.781 85 P CB 0.248 32.038 31.700 0.151 0.000 0.931 86 E N 0.424 120.666 120.200 0.071 0.000 2.110 86 E HA 0.123 4.474 4.350 0.001 0.000 0.193 86 E C 1.440 178.006 176.600 -0.056 0.000 0.988 86 E CA 1.343 57.746 56.400 0.005 0.000 0.804 86 E CB -0.726 28.954 29.700 -0.033 0.000 0.745 86 E HN 0.323 nan 8.360 nan 0.000 0.458 87 G N -0.419 108.234 108.800 -0.246 0.000 2.545 87 G HA2 -0.063 3.897 3.960 0.001 0.000 0.216 87 G HA3 -0.063 3.897 3.960 0.001 0.000 0.216 87 G C -0.524 174.251 174.900 -0.210 0.000 1.314 87 G CA -0.437 44.371 45.100 -0.486 0.000 0.906 87 G HN 0.385 nan 8.290 nan 0.000 0.563 88 F N -2.230 117.628 119.950 -0.153 0.000 2.741 88 F HA 0.885 5.412 4.527 0.000 0.000 0.313 88 F C 0.017 175.879 175.800 0.103 0.000 1.153 88 F CA -0.302 57.696 58.000 -0.004 0.000 0.931 88 F CB 1.311 40.366 39.000 0.092 0.000 1.335 88 F HN 1.276 nan 8.300 nan 0.000 0.460 89 T N -1.311 113.464 114.554 0.367 0.000 2.916 89 T HA 0.716 5.066 4.350 0.001 0.000 0.292 89 T C -1.471 173.526 174.700 0.495 0.000 1.064 89 T CA -0.638 61.585 62.100 0.206 0.000 1.011 89 T CB 2.229 71.130 68.868 0.055 0.000 1.152 89 T HN 1.229 nan 8.240 nan 0.000 0.510 90 W N 0.336 121.775 121.300 0.231 0.000 2.936 90 W HA 0.796 5.456 4.660 0.000 0.000 0.338 90 W C -1.750 174.745 176.519 -0.040 0.000 1.121 90 W CA -1.006 56.392 57.345 0.088 0.000 1.209 90 W CB 1.167 30.706 29.460 0.131 0.000 1.420 90 W HN 0.615 nan 8.180 nan 0.000 0.516 91 E N 2.443 122.789 120.200 0.244 0.000 2.272 91 E HA 0.530 4.880 4.350 0.001 0.000 0.269 91 E C -1.098 175.600 176.600 0.163 0.000 0.877 91 E CA -0.822 55.666 56.400 0.147 0.000 0.755 91 E CB 3.087 32.801 29.700 0.023 0.000 1.192 91 E HN 0.453 nan 8.360 nan 0.000 0.422 92 R N 1.661 122.287 120.500 0.210 0.000 2.725 92 R HA 0.737 5.077 4.340 0.001 0.000 0.277 92 R C -1.713 174.633 176.300 0.076 0.000 0.987 92 R CA -0.939 55.222 56.100 0.103 0.000 0.901 92 R CB 1.958 32.325 30.300 0.111 0.000 1.207 92 R HN 0.409 nan 8.270 nan 0.000 0.463 93 V N 3.289 123.217 119.914 0.023 0.000 2.444 93 V HA 0.500 4.620 4.120 0.001 0.000 0.294 93 V C -1.131 174.968 176.094 0.007 0.000 1.022 93 V CA -0.121 62.197 62.300 0.030 0.000 0.850 93 V CB 1.989 33.822 31.823 0.016 0.000 0.992 93 V HN 0.854 nan 8.190 nan 0.000 0.426 94 T N 5.231 119.809 114.554 0.041 0.000 2.756 94 T HA 0.440 4.791 4.350 0.001 0.000 0.290 94 T C -0.177 174.548 174.700 0.042 0.000 0.985 94 T CA -0.145 61.957 62.100 0.003 0.000 0.955 94 T CB 0.973 69.870 68.868 0.049 0.000 0.930 94 T HN 0.777 nan 8.240 nan 0.000 0.451 95 T N 4.151 118.673 114.554 -0.052 0.000 2.772 95 T HA 0.410 4.760 4.350 0.001 0.000 0.288 95 T C -0.595 174.056 174.700 -0.081 0.000 0.994 95 T CA -0.466 61.624 62.100 -0.017 0.000 0.951 95 T CB 0.167 69.019 68.868 -0.027 0.000 0.933 95 T HN 0.364 nan 8.240 nan 0.000 0.447 96 Y N 1.428 121.700 120.300 -0.048 0.000 2.301 96 Y HA 0.196 4.746 4.550 0.000 0.000 0.325 96 Y C 1.800 177.683 175.900 -0.029 0.000 1.203 96 Y CA -0.645 57.452 58.100 -0.005 0.000 1.255 96 Y CB 0.734 39.177 38.460 -0.028 0.000 1.232 96 Y HN 0.682 nan 8.280 nan 0.000 0.501 97 E N 0.490 120.766 120.200 0.126 0.000 2.418 97 E HA -0.147 4.204 4.350 0.001 0.000 0.197 97 E C 0.506 177.142 176.600 0.059 0.000 1.026 97 E CA 0.974 57.414 56.400 0.066 0.000 0.862 97 E CB 0.089 29.823 29.700 0.057 0.000 0.799 97 E HN 0.671 nan 8.360 nan 0.000 0.518 98 D N -1.123 119.326 120.400 0.082 0.000 2.325 98 D HA 0.047 4.687 4.640 0.001 0.000 0.225 98 D C 1.223 177.512 176.300 -0.019 0.000 1.096 98 D CA 0.611 54.632 54.000 0.036 0.000 0.844 98 D CB 0.496 41.325 40.800 0.049 0.000 0.925 98 D HN 0.161 nan 8.370 nan 0.000 0.513 99 G N -0.642 108.135 108.800 -0.037 0.000 2.232 99 G HA2 -0.169 3.791 3.960 0.001 0.000 0.226 99 G HA3 -0.169 3.791 3.960 0.001 0.000 0.226 99 G C 0.760 175.520 174.900 -0.234 0.000 0.996 99 G CA -0.096 44.948 45.100 -0.094 0.000 0.626 99 G HN 0.767 nan 8.290 nan 0.000 0.509 100 G N -0.218 108.311 108.800 -0.452 0.000 2.321 100 G HA2 0.497 4.457 3.960 0.001 0.000 0.237 100 G HA3 0.497 4.457 3.960 0.001 0.000 0.237 100 G C -0.180 174.318 174.900 -0.670 0.000 1.282 100 G CA 0.845 45.219 45.100 -1.210 0.000 0.886 100 G HN 1.186 nan 8.290 nan 0.000 0.528 101 V N 3.743 123.315 119.914 -0.570 0.000 2.525 101 V HA 0.434 4.554 4.120 0.001 0.000 0.299 101 V C -0.199 175.976 176.094 0.135 0.000 1.034 101 V CA -0.653 61.598 62.300 -0.082 0.000 0.863 101 V CB 1.682 33.479 31.823 -0.044 0.000 0.999 101 V HN 0.725 nan 8.190 nan 0.000 0.423 102 L N 5.446 126.835 121.223 0.278 0.000 2.349 102 L HA 0.785 5.125 4.340 0.001 0.000 0.278 102 L C 0.230 177.209 176.870 0.181 0.000 0.996 102 L CA 0.026 55.046 54.840 0.299 0.000 0.825 102 L CB 2.052 44.356 42.059 0.409 0.000 1.243 102 L HN 0.851 nan 8.230 nan 0.000 0.412 103 T N 2.135 116.765 114.554 0.127 0.000 2.824 103 T HA 0.883 5.233 4.350 0.001 0.000 0.280 103 T C -0.321 174.430 174.700 0.085 0.000 0.995 103 T CA -0.492 61.663 62.100 0.092 0.000 1.009 103 T CB 1.788 70.689 68.868 0.054 0.000 0.955 103 T HN 0.748 nan 8.240 nan 0.000 0.452 104 A N 2.718 125.604 122.820 0.110 0.000 2.449 104 A HA 0.888 5.208 4.320 0.001 0.000 0.302 104 A C 0.062 177.617 177.584 -0.049 0.000 1.048 104 A CA -0.948 51.134 52.037 0.075 0.000 0.708 104 A CB 1.626 20.785 19.000 0.265 0.000 1.274 104 A HN 1.304 nan 8.150 nan 0.000 0.410 105 T N -0.428 113.972 114.554 -0.255 0.000 2.900 105 T HA 0.769 5.119 4.350 0.001 0.000 0.295 105 T C -0.959 173.364 174.700 -0.628 0.000 1.044 105 T CA -0.696 61.172 62.100 -0.386 0.000 0.995 105 T CB 1.965 70.712 68.868 -0.203 0.000 1.072 105 T HN 0.759 nan 8.240 nan 0.000 0.473 106 Q N 1.305 120.603 119.800 -0.837 0.000 2.340 106 Q HA 0.389 4.730 4.340 0.001 0.000 0.276 106 Q C -2.225 173.448 176.000 -0.546 0.000 1.048 106 Q CA -0.419 54.839 55.803 -0.907 0.000 0.832 106 Q CB 2.927 30.563 28.738 -1.836 0.000 1.373 106 Q HN 0.955 nan 8.270 nan 0.000 0.409 107 D N 0.775 120.984 120.400 -0.320 0.000 2.375 107 D HA 0.472 5.112 4.640 0.001 0.000 0.247 107 D C -1.331 174.886 176.300 -0.137 0.000 1.061 107 D CA 0.007 53.890 54.000 -0.196 0.000 0.834 107 D CB 1.522 42.256 40.800 -0.110 0.000 1.247 107 D HN 0.257 nan 8.370 nan 0.000 0.489 108 T N 2.399 116.815 114.554 -0.229 0.000 2.791 108 T HA 0.576 4.926 4.350 0.001 0.000 0.288 108 T C -0.708 173.936 174.700 -0.094 0.000 0.999 108 T CA -0.661 61.341 62.100 -0.163 0.000 0.952 108 T CB 0.915 69.326 68.868 -0.762 0.000 0.938 108 T HN 0.423 nan 8.240 nan 0.000 0.444 109 S N 2.881 118.650 115.700 0.114 0.000 2.632 109 S HA 0.828 5.298 4.470 0.001 0.000 0.289 109 S C -1.303 173.436 174.600 0.232 0.000 1.115 109 S CA -1.030 57.262 58.200 0.153 0.000 0.889 109 S CB 1.637 64.883 63.200 0.076 0.000 1.116 109 S HN 0.444 nan 8.310 nan 0.000 0.486 110 L N 1.356 122.718 121.223 0.232 0.000 2.316 110 L HA 0.534 4.875 4.340 0.001 0.000 0.280 110 L C -1.032 175.883 176.870 0.074 0.000 1.006 110 L CA -0.106 54.801 54.840 0.113 0.000 0.836 110 L CB 1.087 43.198 42.059 0.087 0.000 1.221 110 L HN 0.847 nan 8.230 nan 0.000 0.418 111 Q N 4.442 124.270 119.800 0.046 0.000 2.339 111 Q HA 0.353 4.693 4.340 0.001 0.000 0.268 111 Q C -0.920 175.097 176.000 0.029 0.000 1.027 111 Q CA -0.679 55.148 55.803 0.041 0.000 0.759 111 Q CB 1.572 30.336 28.738 0.043 0.000 1.244 111 Q HN 0.633 nan 8.270 nan 0.000 0.464 112 D N 2.170 122.585 120.400 0.024 0.000 2.686 112 D HA -0.229 4.411 4.640 0.001 0.000 0.235 112 D C 0.796 177.104 176.300 0.014 0.000 1.160 112 D CA 1.611 55.621 54.000 0.018 0.000 0.645 112 D CB -1.054 39.757 40.800 0.018 0.000 1.039 112 D HN 1.144 nan 8.370 nan 0.000 0.423 113 G N -1.434 107.370 108.800 0.007 0.000 2.175 113 G HA2 -0.314 3.646 3.960 0.001 0.000 0.244 113 G HA3 -0.314 3.646 3.960 0.001 0.000 0.244 113 G C 0.375 175.279 174.900 0.006 0.000 0.982 113 G CA 0.302 45.402 45.100 0.001 0.000 0.641 113 G HN 0.828 nan 8.290 nan 0.000 0.527 114 C N 1.277 120.585 119.300 0.015 0.000 2.455 114 C HA 0.758 5.219 4.460 0.001 0.000 0.320 114 C C 0.823 175.808 174.990 -0.008 0.000 1.226 114 C CA -1.192 57.848 59.018 0.036 0.000 1.569 114 C CB 0.365 28.153 27.740 0.080 0.000 2.200 114 C HN 0.443 nan 8.230 nan 0.000 0.491 115 L N 6.420 127.614 121.223 -0.049 0.000 2.410 115 L HA 0.375 4.715 4.340 0.001 0.000 0.273 115 L C -0.109 176.629 176.870 -0.221 0.000 1.144 115 L CA 0.189 54.962 54.840 -0.112 0.000 0.863 115 L CB 0.316 42.308 42.059 -0.113 0.000 1.140 115 L HN 0.494 nan 8.230 nan 0.000 0.463 116 I N 4.132 124.644 120.570 -0.097 0.000 2.406 116 I HA 0.312 4.483 4.170 0.001 0.000 0.290 116 I C -0.561 175.623 176.117 0.112 0.000 0.999 116 I CA -0.599 60.687 61.300 -0.023 0.000 1.124 116 I CB 1.349 39.406 38.000 0.096 0.000 1.289 116 I HN 0.297 nan 8.210 nan 0.000 0.441 117 Y N 4.420 124.812 120.300 0.154 0.000 2.352 117 Y HA 0.468 5.019 4.550 0.001 0.000 0.339 117 Y C 0.417 176.396 175.900 0.131 0.000 0.992 117 Y CA -1.409 56.752 58.100 0.103 0.000 1.100 117 Y CB 1.265 39.798 38.460 0.122 0.000 1.192 117 Y HN 0.410 nan 8.280 nan 0.000 0.458 118 N N 2.205 121.016 118.700 0.185 0.000 2.399 118 N HA 0.556 5.297 4.740 0.001 0.000 0.280 118 N C -1.565 173.914 175.510 -0.051 0.000 1.008 118 N CA -0.354 52.755 53.050 0.099 0.000 0.894 118 N CB 2.677 41.183 38.487 0.032 0.000 1.273 118 N HN 0.296 nan 8.380 nan 0.000 0.486 119 V N 1.848 121.728 119.914 -0.056 0.000 2.604 119 V HA 0.497 4.617 4.120 0.001 0.000 0.305 119 V C -0.150 175.855 176.094 -0.149 0.000 1.043 119 V CA -0.765 61.431 62.300 -0.173 0.000 0.888 119 V CB 2.356 34.075 31.823 -0.172 0.000 0.995 119 V HN 0.433 nan 8.190 nan 0.000 0.429 120 K N 4.200 124.492 120.400 -0.179 0.000 2.397 120 K HA 0.696 5.016 4.320 0.001 0.000 0.253 120 K C -1.665 174.861 176.600 -0.123 0.000 0.932 120 K CA -0.749 55.449 56.287 -0.147 0.000 0.795 120 K CB 2.268 34.693 32.500 -0.125 0.000 1.159 120 K HN 0.380 nan 8.250 nan 0.000 0.424 121 I N 2.665 123.166 120.570 -0.115 0.000 2.465 121 I HA 0.385 4.555 4.170 0.001 0.000 0.291 121 I C -0.543 175.557 176.117 -0.028 0.000 1.014 121 I CA -0.871 60.408 61.300 -0.034 0.000 1.093 121 I CB 1.585 39.616 38.000 0.052 0.000 1.267 121 I HN 0.495 nan 8.210 nan 0.000 0.431 122 R N 3.788 124.299 120.500 0.020 0.000 2.451 122 R HA 0.728 5.069 4.340 0.001 0.000 0.307 122 R C -0.650 175.704 176.300 0.089 0.000 0.965 122 R CA -0.461 55.661 56.100 0.037 0.000 0.865 122 R CB 1.501 31.816 30.300 0.024 0.000 1.174 122 R HN 0.794 nan 8.270 nan 0.000 0.455 123 G N 2.562 111.420 108.800 0.098 0.000 2.415 123 G HA2 0.586 4.546 3.960 0.001 0.000 0.327 123 G HA3 0.586 4.546 3.960 0.001 0.000 0.327 123 G C -1.091 173.957 174.900 0.246 0.000 1.182 123 G CA -0.290 44.954 45.100 0.240 0.000 0.924 123 G HN 0.627 nan 8.290 nan 0.000 0.470 124 V N -0.277 119.803 119.914 0.277 0.000 3.114 124 V HA 0.659 4.779 4.120 0.001 0.000 0.308 124 V C 0.237 176.361 176.094 0.050 0.000 1.168 124 V CA -1.268 61.120 62.300 0.147 0.000 1.015 124 V CB 1.430 33.292 31.823 0.065 0.000 1.050 124 V HN 0.901 nan 8.190 nan 0.000 0.433 125 N N -0.419 118.304 118.700 0.039 0.000 2.714 125 N HA -0.194 4.547 4.740 0.001 0.000 0.250 125 N C -0.755 174.677 175.510 -0.130 0.000 1.117 125 N CA 1.081 54.105 53.050 -0.045 0.000 0.719 125 N CB -1.538 36.895 38.487 -0.089 0.000 1.081 125 N HN 0.688 nan 8.380 nan 0.000 0.557 126 F N 1.000 120.914 119.950 -0.059 0.000 2.467 126 F HA 0.256 4.783 4.527 0.001 0.000 0.362 126 F C -1.499 174.272 175.800 -0.049 0.000 1.090 126 F CA -1.861 56.086 58.000 -0.088 0.000 1.202 126 F CB 0.471 39.380 39.000 -0.152 0.000 1.113 126 F HN -0.137 nan 8.300 nan 0.000 0.541 127 P HA 0.007 nan 4.420 nan 0.000 0.267 127 P C 0.496 177.838 177.300 0.069 0.000 1.205 127 P CA 0.042 63.173 63.100 0.052 0.000 0.765 127 P CB 0.911 32.630 31.700 0.031 0.000 0.828 128 S N 1.929 117.661 115.700 0.053 0.000 2.399 128 S HA -0.162 4.308 4.470 0.001 0.000 0.231 128 S C 1.165 175.788 174.600 0.038 0.000 1.022 128 S CA 1.088 59.317 58.200 0.049 0.000 0.983 128 S CB -0.689 62.535 63.200 0.040 0.000 0.803 128 S HN 0.471 nan 8.310 nan 0.000 0.480 129 N N 1.518 120.237 118.700 0.032 0.000 2.238 129 N HA 0.231 4.971 4.740 0.001 0.000 0.222 129 N C 0.594 176.119 175.510 0.025 0.000 1.133 129 N CA 0.173 53.237 53.050 0.024 0.000 0.854 129 N CB 0.690 39.188 38.487 0.018 0.000 1.041 129 N HN 0.529 nan 8.380 nan 0.000 0.510 130 G N 1.447 110.269 108.800 0.037 0.000 2.599 130 G HA2 0.128 4.088 3.960 0.001 0.000 0.264 130 G HA3 0.128 4.088 3.960 0.001 0.000 0.264 130 G C -1.273 173.646 174.900 0.032 0.000 1.200 130 G CA -0.724 44.400 45.100 0.040 0.000 0.896 130 G HN -0.025 nan 8.290 nan 0.000 0.536 131 P HA -0.081 nan 4.420 nan 0.000 0.220 131 P C 1.897 179.197 177.300 0.000 0.000 1.148 131 P CA 0.493 63.596 63.100 0.006 0.000 0.803 131 P CB 0.183 31.883 31.700 -0.001 0.000 0.782 132 V N 0.215 120.137 119.914 0.014 0.000 2.270 132 V HA -0.190 3.930 4.120 0.001 0.000 0.245 132 V C 2.621 178.716 176.094 0.001 0.000 1.043 132 V CA 1.743 64.033 62.300 -0.017 0.000 1.014 132 V CB -1.039 30.744 31.823 -0.067 0.000 0.645 132 V HN 0.026 nan 8.190 nan 0.000 0.447 133 M N -0.698 118.916 119.600 0.024 0.000 2.476 133 M HA -0.020 4.460 4.480 0.001 0.000 0.262 133 M C 1.768 178.080 176.300 0.019 0.000 1.079 133 M CA 1.160 56.481 55.300 0.035 0.000 1.104 133 M CB -0.860 31.770 32.600 0.050 0.000 1.409 133 M HN 0.335 nan 8.290 nan 0.000 0.467 134 Q N 0.435 120.240 119.800 0.009 0.000 2.319 134 Q HA 0.134 4.474 4.340 0.001 0.000 0.202 134 Q C -0.009 175.979 176.000 -0.020 0.000 0.896 134 Q CA 0.014 55.813 55.803 -0.005 0.000 0.942 134 Q CB 0.290 29.027 28.738 -0.003 0.000 1.083 134 Q HN 0.435 nan 8.270 nan 0.000 0.510 135 K N 1.153 121.540 120.400 -0.022 0.000 3.257 135 K HA -0.146 4.174 4.320 0.001 0.000 0.270 135 K C -0.208 176.369 176.600 -0.039 0.000 0.984 135 K CA 0.352 56.618 56.287 -0.036 0.000 0.739 135 K CB -0.517 31.951 32.500 -0.054 0.000 1.351 135 K HN 0.028 nan 8.250 nan 0.000 0.463 136 K N 0.525 120.903 120.400 -0.037 0.000 2.699 136 K HA 0.055 4.376 4.320 0.001 0.000 0.210 136 K C 0.505 177.067 176.600 -0.063 0.000 1.076 136 K CA 0.163 56.423 56.287 -0.044 0.000 1.109 136 K CB 0.883 33.362 32.500 -0.034 0.000 0.862 136 K HN 0.486 nan 8.250 nan 0.000 0.470 137 T N -2.396 112.113 114.554 -0.075 0.000 2.918 137 T HA 0.645 4.995 4.350 0.001 0.000 0.286 137 T C 0.385 175.013 174.700 -0.119 0.000 1.026 137 T CA -0.753 61.276 62.100 -0.118 0.000 1.031 137 T CB 1.373 70.152 68.868 -0.147 0.000 1.046 137 T HN 0.102 nan 8.240 nan 0.000 0.479 138 L N 1.777 122.907 121.223 -0.154 0.000 3.313 138 L HA 0.555 4.895 4.340 0.001 0.000 0.320 138 L C 0.968 177.764 176.870 -0.124 0.000 1.304 138 L CA -0.378 54.393 54.840 -0.115 0.000 0.920 138 L CB -0.005 41.996 42.059 -0.097 0.000 1.357 138 L HN 1.331 nan 8.230 nan 0.000 0.602 139 G N -0.610 108.071 108.800 -0.198 0.000 2.757 139 G HA2 -0.228 3.733 3.960 0.001 0.000 0.638 139 G HA3 -0.228 3.733 3.960 0.001 0.000 0.638 139 G C -1.234 173.502 174.900 -0.273 0.000 1.344 139 G CA -0.789 44.203 45.100 -0.180 0.000 0.855 139 G HN 0.137 nan 8.290 nan 0.000 0.537 140 W N 0.694 122.053 121.300 0.098 0.000 2.496 140 W HA 0.611 5.271 4.660 -0.000 0.000 0.327 140 W C 0.698 177.271 176.519 0.091 0.000 1.086 140 W CA -0.724 56.681 57.345 0.101 0.000 1.222 140 W CB 1.163 30.676 29.460 0.088 0.000 1.304 140 W HN 0.519 nan 8.180 nan 0.000 0.547 141 E N 1.393 121.814 120.200 0.369 0.000 2.392 141 E HA 0.341 4.692 4.350 0.001 0.000 0.259 141 E C 0.297 177.018 176.600 0.202 0.000 1.108 141 E CA -0.208 56.334 56.400 0.237 0.000 0.916 141 E CB 0.674 30.485 29.700 0.184 0.000 0.989 141 E HN 0.515 nan 8.360 nan 0.000 0.432 142 A N 1.570 124.465 122.820 0.125 0.000 2.492 142 A HA 0.278 4.598 4.320 0.001 0.000 0.236 142 A C 0.324 177.939 177.584 0.052 0.000 1.078 142 A CA 0.420 52.504 52.037 0.078 0.000 0.773 142 A CB 0.091 19.124 19.000 0.055 0.000 1.023 142 A HN 0.624 nan 8.150 nan 0.000 0.504 143 S N -0.683 115.026 115.700 0.015 0.000 2.625 143 S HA 0.774 5.244 4.470 0.001 0.000 0.271 143 S C -0.710 173.879 174.600 -0.019 0.000 1.161 143 S CA -0.514 57.681 58.200 -0.008 0.000 0.820 143 S CB 1.600 64.776 63.200 -0.039 0.000 1.137 143 S HN 0.862 nan 8.310 nan 0.000 0.470 144 T N 1.351 115.896 114.554 -0.016 0.000 2.812 144 T HA 0.533 4.883 4.350 0.001 0.000 0.282 144 T C -0.988 173.710 174.700 -0.003 0.000 0.990 144 T CA -0.481 61.621 62.100 0.003 0.000 0.960 144 T CB 1.437 70.321 68.868 0.026 0.000 0.948 144 T HN 0.721 nan 8.240 nan 0.000 0.438 145 E N 3.302 123.486 120.200 -0.026 0.000 2.231 145 E HA 0.520 4.870 4.350 0.001 0.000 0.277 145 E C -0.857 175.712 176.600 -0.052 0.000 0.999 145 E CA -0.698 55.668 56.400 -0.056 0.000 0.827 145 E CB 1.149 30.781 29.700 -0.114 0.000 1.101 145 E HN 0.546 nan 8.360 nan 0.000 0.393 146 M N 5.537 125.104 119.600 -0.056 0.000 2.149 146 M HA 0.322 4.803 4.480 0.001 0.000 0.342 146 M C -1.942 174.236 176.300 -0.204 0.000 1.068 146 M CA -0.726 54.476 55.300 -0.162 0.000 0.991 146 M CB 0.555 33.161 32.600 0.010 0.000 1.596 146 M HN 0.461 nan 8.290 nan 0.000 0.439 147 L N 6.531 127.467 121.223 -0.478 0.000 2.334 147 L HA 0.670 5.011 4.340 0.001 0.000 0.276 147 L C -1.138 175.571 176.870 -0.269 0.000 1.014 147 L CA -0.482 54.083 54.840 -0.459 0.000 0.815 147 L CB 1.779 43.346 42.059 -0.819 0.000 1.268 147 L HN 0.664 nan 8.230 nan 0.000 0.428 148 Y N 1.046 121.197 120.300 -0.249 0.000 2.544 148 Y HA 0.772 5.322 4.550 0.000 0.000 0.342 148 Y C -3.026 172.800 175.900 -0.122 0.000 1.062 148 Y CA -3.157 54.852 58.100 -0.153 0.000 1.023 148 Y CB 0.926 39.314 38.460 -0.120 0.000 1.308 148 Y HN 0.337 nan 8.280 nan 0.000 0.457 149 P HA 0.437 nan 4.420 nan 0.000 0.276 149 P C -1.000 176.284 177.300 -0.027 0.000 1.230 149 P CA 0.129 63.178 63.100 -0.085 0.000 0.776 149 P CB 1.449 33.143 31.700 -0.010 0.000 0.888 150 A N 2.551 125.313 122.820 -0.097 0.000 2.442 150 A HA 0.448 4.768 4.320 0.001 0.000 0.284 150 A C -0.068 177.497 177.584 -0.031 0.000 1.058 150 A CA -0.348 51.671 52.037 -0.030 0.000 0.738 150 A CB 0.542 19.521 19.000 -0.035 0.000 1.242 150 A HN 0.519 nan 8.150 nan 0.000 0.421 151 D N 1.806 122.207 120.400 0.002 0.000 2.708 151 D HA -0.132 4.509 4.640 0.001 0.000 0.236 151 D C 1.265 177.575 176.300 0.015 0.000 1.146 151 D CA 2.890 56.896 54.000 0.010 0.000 0.662 151 D CB -1.046 39.760 40.800 0.009 0.000 1.059 151 D HN 2.321 nan 8.370 nan 0.000 0.428 152 G N -2.199 106.614 108.800 0.020 0.000 2.184 152 G HA2 -0.119 3.842 3.960 0.001 0.000 0.264 152 G HA3 -0.119 3.842 3.960 0.001 0.000 0.264 152 G C 0.732 175.686 174.900 0.091 0.000 0.975 152 G CA 0.754 45.886 45.100 0.054 0.000 0.642 152 G HN 1.164 nan 8.290 nan 0.000 0.536 153 G N -1.437 107.362 108.800 -0.002 0.000 3.209 153 G HA2 0.759 4.719 3.960 0.001 0.000 0.236 153 G HA3 0.759 4.719 3.960 0.001 0.000 0.236 153 G C -1.363 173.297 174.900 -0.400 0.000 1.329 153 G CA -0.838 44.201 45.100 -0.102 0.000 1.015 153 G HN 0.626 nan 8.290 nan 0.000 0.571 154 L N 0.517 121.404 121.223 -0.560 0.000 2.346 154 L HA 0.534 4.874 4.340 0.001 0.000 0.276 154 L C -0.442 176.236 176.870 -0.320 0.000 1.006 154 L CA -0.845 53.679 54.840 -0.527 0.000 0.817 154 L CB 1.932 43.559 42.059 -0.720 0.000 1.272 154 L HN 0.370 nan 8.230 nan 0.000 0.421 155 E N 1.461 121.311 120.200 -0.583 0.000 2.214 155 E HA 0.693 5.044 4.350 0.001 0.000 0.274 155 E C -0.359 175.940 176.600 -0.502 0.000 0.977 155 E CA -0.482 55.551 56.400 -0.612 0.000 0.827 155 E CB 2.079 31.229 29.700 -0.917 0.000 1.130 155 E HN 0.713 nan 8.360 nan 0.000 0.394 156 G N 1.728 110.418 108.800 -0.183 0.000 2.482 156 G HA2 0.633 4.593 3.960 0.001 0.000 0.317 156 G HA3 0.633 4.593 3.960 0.001 0.000 0.317 156 G C -0.583 174.299 174.900 -0.030 0.000 1.241 156 G CA -0.563 44.509 45.100 -0.047 0.000 0.967 156 G HN 0.138 nan 8.290 nan 0.000 0.482 157 R N 0.124 120.632 120.500 0.014 0.000 2.621 157 R HA 0.764 5.105 4.340 0.001 0.000 0.284 157 R C -1.291 174.995 176.300 -0.023 0.000 0.998 157 R CA -0.833 55.273 56.100 0.009 0.000 0.895 157 R CB 1.899 32.242 30.300 0.071 0.000 1.195 157 R HN 0.552 nan 8.270 nan 0.000 0.450 158 S N 1.038 116.706 115.700 -0.054 0.000 2.543 158 S HA 0.313 4.783 4.470 0.001 0.000 0.271 158 S C -1.630 172.924 174.600 -0.076 0.000 1.148 158 S CA -0.715 57.445 58.200 -0.067 0.000 0.914 158 S CB 1.316 64.449 63.200 -0.111 0.000 1.096 158 S HN 0.421 nan 8.310 nan 0.000 0.471 159 D N 3.700 124.068 120.400 -0.055 0.000 2.198 159 D HA 0.420 5.060 4.640 0.001 0.000 0.245 159 D C -0.403 175.870 176.300 -0.046 0.000 1.079 159 D CA -0.005 53.963 54.000 -0.052 0.000 0.854 159 D CB 1.273 42.057 40.800 -0.028 0.000 1.148 159 D HN 0.508 nan 8.370 nan 0.000 0.456 160 M N 1.098 120.673 119.600 -0.042 0.000 2.528 160 M HA 0.509 4.989 4.480 0.001 0.000 0.321 160 M C -0.476 175.979 176.300 0.257 0.000 1.153 160 M CA -0.964 54.364 55.300 0.046 0.000 0.951 160 M CB 2.370 34.864 32.600 -0.176 0.000 1.705 160 M HN 0.257 nan 8.290 nan 0.000 0.451 161 A N 2.854 125.881 122.820 0.344 0.000 2.256 161 A HA 0.620 4.941 4.320 0.001 0.000 0.317 161 A C -1.088 176.745 177.584 0.414 0.000 1.318 161 A CA -0.590 51.645 52.037 0.330 0.000 0.894 161 A CB 0.381 19.450 19.000 0.116 0.000 1.165 161 A HN 0.727 nan 8.150 nan 0.000 0.525 162 L N 2.933 124.264 121.223 0.180 0.000 2.315 162 L HA 0.294 4.635 4.340 0.001 0.000 0.283 162 L C 0.329 177.123 176.870 -0.126 0.000 1.089 162 L CA 0.146 54.776 54.840 -0.351 0.000 0.833 162 L CB 0.258 41.990 42.059 -0.543 0.000 1.170 162 L HN 0.629 nan 8.230 nan 0.000 0.442 163 K N 5.625 125.916 120.400 -0.183 0.000 2.382 163 K HA 0.352 4.672 4.320 0.001 0.000 0.275 163 K C -0.891 175.564 176.600 -0.240 0.000 1.009 163 K CA -0.024 56.108 56.287 -0.258 0.000 0.970 163 K CB 0.555 32.947 32.500 -0.180 0.000 0.934 163 K HN 0.579 nan 8.250 nan 0.000 0.479 164 L N 2.068 123.140 121.223 -0.252 0.000 2.333 164 L HA 0.349 4.689 4.340 0.001 0.000 0.269 164 L C -0.196 176.596 176.870 -0.129 0.000 1.010 164 L CA -1.465 53.281 54.840 -0.157 0.000 0.818 164 L CB 1.828 43.820 42.059 -0.112 0.000 1.306 164 L HN 0.267 nan 8.230 nan 0.000 0.430 165 V N 2.058 121.917 119.914 -0.091 0.000 2.584 165 V HA 0.151 4.271 4.120 0.001 0.000 0.303 165 V C 1.167 177.223 176.094 -0.062 0.000 1.035 165 V CA 1.830 64.088 62.300 -0.069 0.000 1.172 165 V CB 0.193 31.984 31.823 -0.053 0.000 0.896 165 V HN 1.141 nan 8.190 nan 0.000 0.486 166 G N 3.398 112.163 108.800 -0.058 0.000 2.195 166 G HA2 0.072 4.032 3.960 0.001 0.000 0.224 166 G HA3 0.072 4.032 3.960 0.001 0.000 0.224 166 G C 1.041 175.908 174.900 -0.055 0.000 0.990 166 G CA 0.271 45.343 45.100 -0.047 0.000 0.639 166 G HN 2.158 nan 8.290 nan 0.000 0.514 167 G N -1.052 107.694 108.800 -0.089 0.000 2.213 167 G HA2 0.226 4.186 3.960 0.001 0.000 0.226 167 G HA3 0.226 4.186 3.960 0.001 0.000 0.226 167 G C 1.546 176.349 174.900 -0.161 0.000 0.992 167 G CA 1.002 46.037 45.100 -0.108 0.000 0.632 167 G HN 2.053 nan 8.290 nan 0.000 0.511 168 G N -0.802 107.915 108.800 -0.137 0.000 2.611 168 G HA2 0.566 4.527 3.960 0.001 0.000 0.273 168 G HA3 0.566 4.527 3.960 0.001 0.000 0.273 168 G C -0.468 174.250 174.900 -0.304 0.000 1.305 168 G CA -0.035 45.002 45.100 -0.105 0.000 1.010 168 G HN 0.602 nan 8.290 nan 0.000 0.509 169 H N -2.162 116.914 119.070 0.010 0.000 2.851 169 H HA 0.520 5.076 4.556 0.000 0.000 0.372 169 H C -1.046 174.302 175.328 0.034 0.000 1.158 169 H CA -0.647 55.409 56.048 0.015 0.000 1.159 169 H CB 2.240 32.020 29.762 0.030 0.000 1.757 169 H HN 0.434 nan 8.280 nan 0.000 0.546 170 L N 3.074 124.396 121.223 0.165 0.000 2.333 170 L HA 0.459 4.799 4.340 0.001 0.000 0.280 170 L C -1.398 175.596 176.870 0.207 0.000 1.004 170 L CA -0.589 54.354 54.840 0.173 0.000 0.820 170 L CB 0.678 42.846 42.059 0.183 0.000 1.247 170 L HN 0.485 nan 8.230 nan 0.000 0.416 171 I N 4.272 124.938 120.570 0.159 0.000 2.499 171 I HA 0.441 4.611 4.170 0.001 0.000 0.296 171 I C 0.230 176.367 176.117 0.033 0.000 0.992 171 I CA -0.488 60.880 61.300 0.113 0.000 1.297 171 I CB 0.996 39.032 38.000 0.059 0.000 1.410 171 I HN 0.859 nan 8.210 nan 0.000 0.507 172 C N 3.951 123.210 119.300 -0.068 0.000 2.889 172 C HA 0.640 5.101 4.460 0.001 0.000 0.307 172 C C -0.442 174.433 174.990 -0.192 0.000 1.251 172 C CA -0.940 57.904 59.018 -0.289 0.000 1.593 172 C CB 1.761 28.956 27.740 -0.907 0.000 2.104 172 C HN 0.876 nan 8.230 nan 0.000 0.476 173 N N 0.704 119.297 118.700 -0.178 0.000 2.321 173 N HA 0.691 5.432 4.740 0.001 0.000 0.299 173 N C -1.758 173.673 175.510 -0.132 0.000 1.048 173 N CA -0.437 52.540 53.050 -0.122 0.000 0.836 173 N CB 1.239 39.682 38.487 -0.074 0.000 1.269 173 N HN 0.627 nan 8.380 nan 0.000 0.486 174 L N 2.999 124.146 121.223 -0.127 0.000 2.307 174 L HA 0.453 4.793 4.340 0.001 0.000 0.284 174 L C -0.159 176.654 176.870 -0.095 0.000 1.023 174 L CA -0.261 54.502 54.840 -0.128 0.000 0.810 174 L CB 1.448 43.401 42.059 -0.176 0.000 1.231 174 L HN 0.358 nan 8.230 nan 0.000 0.423 175 K N 2.315 122.665 120.400 -0.083 0.000 2.450 175 K HA 0.685 5.005 4.320 0.001 0.000 0.257 175 K C -1.004 175.527 176.600 -0.116 0.000 0.953 175 K CA -0.552 55.691 56.287 -0.073 0.000 0.844 175 K CB 1.932 34.408 32.500 -0.041 0.000 1.103 175 K HN 0.523 nan 8.250 nan 0.000 0.429 176 T N 1.158 115.601 114.554 -0.185 0.000 2.863 176 T HA 0.377 4.727 4.350 0.001 0.000 0.285 176 T C -0.494 173.954 174.700 -0.419 0.000 1.009 176 T CA -0.570 61.323 62.100 -0.345 0.000 0.989 176 T CB 1.830 70.363 68.868 -0.559 0.000 1.004 176 T HN 0.307 nan 8.240 nan 0.000 0.455 177 T N 2.852 117.164 114.554 -0.403 0.000 2.809 177 T HA 0.524 4.874 4.350 0.001 0.000 0.284 177 T C -1.344 173.185 174.700 -0.284 0.000 0.992 177 T CA -0.486 61.444 62.100 -0.282 0.000 0.957 177 T CB 0.338 69.140 68.868 -0.109 0.000 0.942 177 T HN 0.415 nan 8.240 nan 0.000 0.439 178 Y N 2.673 123.012 120.300 0.065 0.000 2.335 178 Y HA 0.657 5.208 4.550 0.001 0.000 0.338 178 Y C 0.650 176.679 175.900 0.214 0.000 0.977 178 Y CA -1.182 57.056 58.100 0.230 0.000 1.114 178 Y CB 1.118 39.694 38.460 0.194 0.000 1.182 178 Y HN 0.203 nan 8.280 nan 0.000 0.463 179 R N 1.263 122.067 120.500 0.508 0.000 2.686 179 R HA 0.488 4.828 4.340 0.001 0.000 0.286 179 R C -0.795 175.760 176.300 0.424 0.000 0.969 179 R CA -0.972 55.377 56.100 0.413 0.000 0.898 179 R CB 2.284 32.717 30.300 0.221 0.000 1.183 179 R HN 0.625 nan 8.270 nan 0.000 0.456 180 S N 0.672 116.530 115.700 0.263 0.000 2.541 180 S HA 0.261 4.731 4.470 0.001 0.000 0.283 180 S C 0.506 175.100 174.600 -0.010 0.000 1.196 180 S CA -0.512 57.655 58.200 -0.056 0.000 1.062 180 S CB 0.782 63.682 63.200 -0.500 0.000 1.009 180 S HN 0.490 nan 8.310 nan 0.000 0.502 181 K N 1.982 122.363 120.400 -0.032 0.000 2.404 181 K HA 0.121 4.441 4.320 0.001 0.000 0.194 181 K C 0.386 176.950 176.600 -0.059 0.000 1.023 181 K CA 0.058 56.325 56.287 -0.032 0.000 1.094 181 K CB 0.196 32.678 32.500 -0.029 0.000 0.841 181 K HN 0.444 nan 8.250 nan 0.000 0.523 182 K N 2.357 122.693 120.400 -0.106 0.000 2.205 182 K HA 0.172 4.492 4.320 0.001 0.000 0.279 182 K C -2.577 173.974 176.600 -0.081 0.000 1.027 182 K CA -2.053 54.174 56.287 -0.100 0.000 0.932 182 K CB 0.734 33.150 32.500 -0.141 0.000 1.032 182 K HN -0.285 nan 8.250 nan 0.000 0.466 183 P HA -0.099 nan 4.420 nan 0.000 0.264 183 P C -0.185 177.090 177.300 -0.042 0.000 1.179 183 P CA 0.183 63.262 63.100 -0.035 0.000 0.763 183 P CB 0.819 32.505 31.700 -0.024 0.000 0.806 184 A N 4.756 127.562 122.820 -0.023 0.000 1.903 184 A HA -0.284 4.036 4.320 0.001 0.000 0.219 184 A C 1.757 179.330 177.584 -0.019 0.000 1.191 184 A CA 1.798 53.826 52.037 -0.014 0.000 0.638 184 A CB -0.994 18.010 19.000 0.007 0.000 0.823 184 A HN 0.589 nan 8.150 nan 0.000 0.451 185 K N -0.185 120.206 120.400 -0.015 0.000 2.286 185 K HA -0.122 4.198 4.320 0.001 0.000 0.203 185 K C 0.439 177.027 176.600 -0.019 0.000 1.045 185 K CA 1.228 57.507 56.287 -0.013 0.000 0.935 185 K CB -0.234 32.260 32.500 -0.009 0.000 0.737 185 K HN 0.472 nan 8.250 nan 0.000 0.460 186 N N 0.534 119.215 118.700 -0.032 0.000 2.251 186 N HA 0.112 4.852 4.740 0.001 0.000 0.217 186 N C -0.486 174.989 175.510 -0.059 0.000 1.124 186 N CA 0.267 53.294 53.050 -0.039 0.000 0.843 186 N CB 0.604 39.068 38.487 -0.040 0.000 1.024 186 N HN 0.088 nan 8.380 nan 0.000 0.501 187 L N 0.659 121.847 121.223 -0.059 0.000 2.362 187 L HA 0.367 4.707 4.340 0.001 0.000 0.275 187 L C 0.292 177.143 176.870 -0.032 0.000 0.998 187 L CA -0.642 54.152 54.840 -0.076 0.000 0.820 187 L CB 2.495 44.486 42.059 -0.113 0.000 1.270 187 L HN -0.287 nan 8.230 nan 0.000 0.415 188 K N 4.280 124.661 120.400 -0.031 0.000 2.267 188 K HA 0.362 4.682 4.320 0.001 0.000 0.282 188 K C -0.613 175.995 176.600 0.012 0.000 1.078 188 K CA -0.660 55.623 56.287 -0.007 0.000 0.903 188 K CB 0.830 33.325 32.500 -0.009 0.000 1.111 188 K HN 0.482 nan 8.250 nan 0.000 0.475 189 M N 5.640 125.264 119.600 0.040 0.000 2.228 189 M HA 0.195 4.675 4.480 0.001 0.000 0.351 189 M C -1.784 174.545 176.300 0.048 0.000 1.233 189 M CA -2.219 53.121 55.300 0.067 0.000 1.129 189 M CB 0.079 32.717 32.600 0.064 0.000 1.604 189 M HN 0.388 nan 8.290 nan 0.000 0.457 190 P HA 0.332 nan 4.420 nan 0.000 0.276 190 P C 0.008 177.383 177.300 0.125 0.000 1.261 190 P CA -0.274 62.865 63.100 0.065 0.000 0.800 190 P CB 0.722 32.429 31.700 0.012 0.000 1.066 191 G N -0.510 108.408 108.800 0.197 0.000 2.641 191 G HA2 0.397 4.358 3.960 0.001 0.000 0.239 191 G HA3 0.397 4.358 3.960 0.001 0.000 0.239 191 G C -0.536 174.529 174.900 0.275 0.000 1.402 191 G CA -0.674 44.542 45.100 0.195 0.000 1.046 191 G HN 0.370 nan 8.290 nan 0.000 0.565 192 V N 0.807 120.849 119.914 0.214 0.000 2.585 192 V HA 0.383 4.503 4.120 0.001 0.000 0.296 192 V C -0.085 176.107 176.094 0.163 0.000 1.035 192 V CA 0.503 62.872 62.300 0.115 0.000 1.084 192 V CB -0.670 31.173 31.823 0.034 0.000 0.953 192 V HN 0.699 nan 8.190 nan 0.000 0.483 193 Y N 3.652 123.755 120.300 -0.328 0.000 2.744 193 Y HA 0.798 5.348 4.550 0.001 0.000 0.330 193 Y C -1.775 173.652 175.900 -0.789 0.000 1.263 193 Y CA -2.099 55.742 58.100 -0.432 0.000 1.065 193 Y CB 1.397 39.645 38.460 -0.352 0.000 1.306 193 Y HN 0.394 nan 8.280 nan 0.000 0.459 194 Y N 0.069 120.373 120.300 0.007 0.000 2.462 194 Y HA 0.692 5.242 4.550 0.000 0.000 0.346 194 Y C -0.988 174.872 175.900 -0.066 0.000 0.976 194 Y CA -1.473 56.576 58.100 -0.085 0.000 1.044 194 Y CB 2.388 40.838 38.460 -0.017 0.000 1.230 194 Y HN 0.524 nan 8.280 nan 0.000 0.455 195 V N 3.342 123.254 119.914 -0.004 0.000 2.407 195 V HA 0.330 4.450 4.120 0.001 0.000 0.291 195 V C -0.932 175.153 176.094 -0.015 0.000 1.018 195 V CA -0.927 61.352 62.300 -0.034 0.000 0.842 195 V CB 1.403 33.158 31.823 -0.113 0.000 0.996 195 V HN 0.678 nan 8.190 nan 0.000 0.426 196 D N 5.128 125.525 120.400 -0.005 0.000 2.177 196 D HA 0.632 5.272 4.640 0.001 0.000 0.247 196 D C 0.060 176.347 176.300 -0.021 0.000 1.063 196 D CA -0.258 53.738 54.000 -0.006 0.000 0.867 196 D CB 1.822 42.625 40.800 0.005 0.000 1.168 196 D HN 0.712 nan 8.370 nan 0.000 0.445 197 R N 0.051 120.538 120.500 -0.023 0.000 2.707 197 R HA 0.680 5.021 4.340 0.001 0.000 0.272 197 R C -0.977 175.321 176.300 -0.005 0.000 1.011 197 R CA -1.019 55.064 56.100 -0.028 0.000 0.893 197 R CB 2.107 32.369 30.300 -0.063 0.000 1.233 197 R HN 0.160 nan 8.270 nan 0.000 0.464 198 R N 1.389 121.892 120.500 0.004 0.000 2.599 198 R HA 0.492 4.832 4.340 0.001 0.000 0.295 198 R C -1.438 174.879 176.300 0.028 0.000 0.963 198 R CA -1.182 54.943 56.100 0.042 0.000 0.883 198 R CB 2.029 32.371 30.300 0.069 0.000 1.171 198 R HN 0.481 nan 8.270 nan 0.000 0.450 199 L N 2.228 123.495 121.223 0.073 0.000 2.372 199 L HA 0.405 4.745 4.340 0.001 0.000 0.274 199 L C -1.116 175.857 176.870 0.171 0.000 0.988 199 L CA -0.072 54.818 54.840 0.083 0.000 0.833 199 L CB 1.681 43.768 42.059 0.048 0.000 1.236 199 L HN 0.607 nan 8.230 nan 0.000 0.410 200 E N 3.242 123.538 120.200 0.159 0.000 2.248 200 E HA 0.438 4.788 4.350 0.001 0.000 0.267 200 E C -1.142 175.545 176.600 0.145 0.000 0.877 200 E CA -1.076 55.424 56.400 0.166 0.000 0.759 200 E CB 2.247 32.044 29.700 0.161 0.000 1.182 200 E HN 0.421 nan 8.360 nan 0.000 0.418 201 R N 3.692 124.265 120.500 0.122 0.000 2.288 201 R HA 0.096 4.436 4.340 0.001 0.000 0.330 201 R C 0.498 176.818 176.300 0.033 0.000 1.069 201 R CA 0.014 56.154 56.100 0.067 0.000 0.941 201 R CB 0.048 30.379 30.300 0.051 0.000 0.998 201 R HN 0.541 nan 8.270 nan 0.000 0.452 202 I N 3.463 124.042 120.570 0.016 0.000 2.233 202 I HA -0.052 4.118 4.170 0.001 0.000 0.243 202 I C 0.427 176.526 176.117 -0.030 0.000 1.093 202 I CA 1.338 62.633 61.300 -0.008 0.000 1.380 202 I CB -1.248 36.740 38.000 -0.020 0.000 1.067 202 I HN 0.753 nan 8.210 nan 0.000 0.413 203 K N 0.856 121.226 120.400 -0.049 0.000 2.658 203 K HA 0.501 4.821 4.320 0.001 0.000 0.293 203 K C -1.338 175.206 176.600 -0.092 0.000 1.026 203 K CA -0.908 55.342 56.287 -0.061 0.000 0.871 203 K CB 1.716 34.183 32.500 -0.055 0.000 1.524 203 K HN -0.016 nan 8.250 nan 0.000 0.400 204 E N 0.340 120.486 120.200 -0.089 0.000 2.390 204 E HA 0.780 5.130 4.350 0.001 0.000 0.277 204 E C -1.716 174.850 176.600 -0.056 0.000 0.939 204 E CA -0.952 55.384 56.400 -0.108 0.000 0.769 204 E CB 2.176 31.775 29.700 -0.168 0.000 1.251 204 E HN 0.891 nan 8.360 nan 0.000 0.450 205 A N 1.711 124.528 122.820 -0.005 0.000 2.454 205 A HA 0.697 5.017 4.320 0.001 0.000 0.302 205 A C -0.949 176.688 177.584 0.088 0.000 1.079 205 A CA -0.409 51.654 52.037 0.044 0.000 0.731 205 A CB 0.730 19.761 19.000 0.052 0.000 1.299 205 A HN 0.751 nan 8.150 nan 0.000 0.413 206 D N 1.442 121.876 120.400 0.056 0.000 2.716 206 D HA -0.111 4.529 4.640 0.001 0.000 0.239 206 D C -0.455 175.823 176.300 -0.037 0.000 1.125 206 D CA 1.422 55.446 54.000 0.040 0.000 0.681 206 D CB -0.753 40.130 40.800 0.138 0.000 1.070 206 D HN 0.741 nan 8.370 nan 0.000 0.432 207 K N -0.049 120.317 120.400 -0.057 0.000 3.244 207 K HA -0.228 4.092 4.320 0.001 0.000 0.270 207 K C 0.370 176.889 176.600 -0.135 0.000 1.016 207 K CA 1.384 57.617 56.287 -0.091 0.000 0.754 207 K CB -1.261 31.188 32.500 -0.086 0.000 1.326 207 K HN 0.616 nan 8.250 nan 0.000 0.465 208 E N -2.599 117.504 120.200 -0.162 0.000 2.722 208 E HA -0.209 4.141 4.350 0.001 0.000 0.265 208 E C 0.733 177.162 176.600 -0.284 0.000 1.081 208 E CA 1.624 57.860 56.400 -0.273 0.000 0.781 208 E CB -1.871 27.663 29.700 -0.277 0.000 1.372 208 E HN 0.571 nan 8.360 nan 0.000 0.423 209 T N -1.425 112.972 114.554 -0.261 0.000 2.867 209 T HA -0.100 4.251 4.350 0.001 0.000 0.268 209 T C 0.319 174.640 174.700 -0.631 0.000 1.057 209 T CA 1.365 63.209 62.100 -0.426 0.000 1.136 209 T CB -0.110 68.449 68.868 -0.515 0.000 0.874 209 T HN 0.266 nan 8.240 nan 0.000 0.466 210 Y N 0.330 120.535 120.300 -0.159 0.000 2.331 210 Y HA 0.610 5.160 4.550 0.001 0.000 0.334 210 Y C -0.557 175.176 175.900 -0.278 0.000 0.960 210 Y CA -1.301 56.695 58.100 -0.173 0.000 1.130 210 Y CB 1.449 39.840 38.460 -0.116 0.000 1.164 210 Y HN -0.265 nan 8.280 nan 0.000 0.458 211 V N 2.870 122.650 119.914 -0.224 0.000 2.577 211 V HA 0.311 4.432 4.120 0.001 0.000 0.303 211 V C -0.650 175.310 176.094 -0.223 0.000 1.042 211 V CA -1.135 60.946 62.300 -0.365 0.000 0.872 211 V CB 2.002 33.291 31.823 -0.890 0.000 0.998 211 V HN 0.752 nan 8.190 nan 0.000 0.423 212 E N 3.766 123.875 120.200 -0.152 0.000 2.115 212 E HA 0.446 4.797 4.350 0.001 0.000 0.282 212 E C -0.731 175.833 176.600 -0.061 0.000 0.987 212 E CA -0.341 56.004 56.400 -0.093 0.000 0.797 212 E CB 1.275 30.939 29.700 -0.060 0.000 1.086 212 E HN 0.724 nan 8.360 nan 0.000 0.397 213 Q N 3.828 123.605 119.800 -0.039 0.000 2.365 213 Q HA 0.235 4.575 4.340 0.001 0.000 0.269 213 Q C -1.607 174.440 176.000 0.079 0.000 1.061 213 Q CA -0.775 55.045 55.803 0.028 0.000 0.816 213 Q CB 1.517 30.269 28.738 0.023 0.000 1.325 213 Q HN 0.642 nan 8.270 nan 0.000 0.446 214 H N 2.496 121.567 119.070 0.002 0.000 2.690 214 H HA 0.444 5.001 4.556 0.001 0.000 0.368 214 H C -1.714 173.622 175.328 0.013 0.000 1.150 214 H CA -0.438 55.606 56.048 -0.008 0.000 1.174 214 H CB 2.206 31.964 29.762 -0.006 0.000 1.684 214 H HN 0.831 nan 8.280 nan 0.000 0.538 215 E N 3.776 123.603 120.200 -0.622 0.000 2.293 215 E HA 0.389 4.739 4.350 0.001 0.000 0.270 215 E C -1.810 174.455 176.600 -0.558 0.000 0.879 215 E CA -0.870 55.270 56.400 -0.432 0.000 0.756 215 E CB 2.906 32.489 29.700 -0.195 0.000 1.208 215 E HN 0.306 nan 8.360 nan 0.000 0.428 216 V N 2.683 122.436 119.914 -0.267 0.000 2.540 216 V HA 0.905 5.025 4.120 0.001 0.000 0.302 216 V C -1.444 174.618 176.094 -0.054 0.000 1.035 216 V CA -0.125 62.111 62.300 -0.107 0.000 0.873 216 V CB 1.270 33.103 31.823 0.016 0.000 0.992 216 V HN 0.760 nan 8.190 nan 0.000 0.428 217 A N 5.738 128.540 122.820 -0.031 0.000 2.427 217 A HA 0.862 5.182 4.320 0.001 0.000 0.298 217 A C -1.529 176.040 177.584 -0.024 0.000 1.036 217 A CA -0.504 51.513 52.037 -0.034 0.000 0.701 217 A CB 2.112 21.080 19.000 -0.053 0.000 1.250 217 A HN 1.131 nan 8.150 nan 0.000 0.412 218 V N 1.681 121.574 119.914 -0.035 0.000 2.525 218 V HA 0.689 4.809 4.120 0.001 0.000 0.299 218 V C 0.397 176.447 176.094 -0.072 0.000 1.034 218 V CA -0.350 61.926 62.300 -0.040 0.000 0.863 218 V CB 1.561 33.382 31.823 -0.005 0.000 0.999 218 V HN 1.359 nan 8.190 nan 0.000 0.423 219 A N 5.850 128.574 122.820 -0.159 0.000 2.310 219 A HA 0.957 5.277 4.320 0.001 0.000 0.299 219 A C 0.042 177.565 177.584 -0.102 0.000 1.147 219 A CA -0.470 51.471 52.037 -0.160 0.000 0.818 219 A CB 0.677 19.384 19.000 -0.489 0.000 1.096 219 A HN 1.040 nan 8.150 nan 0.000 0.495 220 R N 0.920 121.416 120.500 -0.007 0.000 2.734 220 R HA 0.611 4.951 4.340 0.001 0.000 0.271 220 R C -1.582 174.754 176.300 0.061 0.000 1.021 220 R CA -0.826 55.273 56.100 -0.001 0.000 0.893 220 R CB 0.724 31.063 30.300 0.064 0.000 1.244 220 R HN 0.537 nan 8.270 nan 0.000 0.464 221 Y N -0.125 120.294 120.300 0.198 0.000 2.344 221 Y HA 0.311 4.861 4.550 0.000 0.000 0.330 221 Y C 0.800 176.831 175.900 0.218 0.000 1.330 221 Y CA -0.599 57.662 58.100 0.269 0.000 1.479 221 Y CB 0.892 39.450 38.460 0.163 0.000 1.428 221 Y HN 0.585 nan 8.280 nan 0.000 0.544 222 C N 2.204 121.728 119.300 0.373 0.000 2.648 222 C HA 0.048 4.508 4.460 0.001 0.000 0.415 222 C C 0.639 175.683 174.990 0.090 0.000 1.366 222 C CA -0.428 58.633 59.018 0.071 0.000 1.756 222 C CB -1.109 26.623 27.740 -0.013 0.000 2.549 222 C HN 0.736 nan 8.230 nan 0.000 0.597 223 D N 4.107 124.531 120.400 0.040 0.000 2.368 223 D HA 0.181 4.821 4.640 0.001 0.000 0.218 223 D C 0.479 176.788 176.300 0.015 0.000 1.112 223 D CA 0.255 54.281 54.000 0.043 0.000 0.834 223 D CB 0.072 40.899 40.800 0.045 0.000 0.953 223 D HN 0.600 nan 8.370 nan 0.000 0.505 224 L N 1.698 122.919 121.223 -0.003 0.000 2.426 224 L HA 0.214 4.555 4.340 0.001 0.000 0.271 224 L C -1.682 175.188 176.870 -0.001 0.000 1.169 224 L CA -1.512 53.322 54.840 -0.008 0.000 0.836 224 L CB -0.303 41.742 42.059 -0.024 0.000 1.112 224 L HN -0.250 nan 8.230 nan 0.000 0.465 225 P HA 0.052 nan 4.420 nan 0.000 0.267 225 P C -1.064 176.235 177.300 -0.002 0.000 1.200 225 P CA -0.176 62.924 63.100 -0.000 0.000 0.772 225 P CB 0.525 32.224 31.700 -0.002 0.000 0.855 226 S N 1.204 116.903 115.700 -0.002 0.000 2.472 226 S HA 0.382 4.852 4.470 0.001 0.000 0.303 226 S C 0.369 174.967 174.600 -0.004 0.000 1.099 226 S CA -0.960 57.238 58.200 -0.003 0.000 1.077 226 S CB 2.219 65.417 63.200 -0.004 0.000 1.031 226 S HN 0.300 nan 8.310 nan 0.000 0.487 227 K N 1.048 121.445 120.400 -0.004 0.000 2.404 227 K HA 0.322 4.642 4.320 0.001 0.000 0.194 227 K C -0.025 176.572 176.600 -0.005 0.000 1.023 227 K CA 0.210 56.494 56.287 -0.005 0.000 1.094 227 K CB -0.008 32.489 32.500 -0.005 0.000 0.841 227 K HN 0.576 nan 8.250 nan 0.000 0.523 228 L N 0.000 121.220 121.223 -0.005 0.000 2.949 228 L HA 0.000 4.340 4.340 0.001 0.000 0.249 228 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 228 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502