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 3bxc_1_A DATA FIRST_RESID 5 DATA SEQUENCE ITENMHMKLY MEGTVNNHHF KCTSEGEGKP YEGTQTMRIK VVEGGPLPFA DATA SEQUENCE FDILATSFXX XSKTFINHTQ GIPDFFKQSF PEGFTWERVT TYEDGGVLTA DATA SEQUENCE TQDTSLQDGC LIYNVKIRGV NFPSNGPVMQ KKTLGWEAST EMLYPADGGL DATA SEQUENCE EGRSDMALKL VGGGHLICNL KTTYRSKKPA KNLKMPGVYY VDRRLERIKE DATA SEQUENCE ADKETYVEQH EVAVARYCDL P VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.188 176.117 0.118 0.000 1.063 5 I CA 0.000 61.280 61.300 -0.034 0.000 1.566 5 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 6 T N 0.422 115.031 114.554 0.092 0.000 2.927 6 T HA 0.499 4.867 4.350 0.029 0.000 0.286 6 T C 0.914 175.713 174.700 0.166 0.000 1.040 6 T CA -0.429 61.734 62.100 0.105 0.000 1.010 6 T CB 2.616 71.511 68.868 0.045 0.000 1.177 6 T HN 0.512 nan 8.240 nan 0.000 0.546 7 E N 0.802 121.054 120.200 0.086 0.000 2.160 7 E HA -0.103 4.264 4.350 0.029 0.000 0.195 7 E C 0.060 176.732 176.600 0.120 0.000 0.991 7 E CA 1.278 57.740 56.400 0.105 0.000 0.810 7 E CB -0.008 29.706 29.700 0.024 0.000 0.742 7 E HN 0.592 nan 8.360 nan 0.000 0.466 8 N N 0.420 119.168 118.700 0.081 0.000 2.399 8 N HA 0.242 5.000 4.740 0.029 0.000 0.284 8 N C -0.908 174.624 175.510 0.037 0.000 1.025 8 N CA -0.293 52.791 53.050 0.058 0.000 0.885 8 N CB 1.552 40.056 38.487 0.028 0.000 1.339 8 N HN 0.050 nan 8.380 nan 0.000 0.487 9 M N 1.334 120.965 119.600 0.051 0.000 2.591 9 M HA 0.409 4.906 4.480 0.029 0.000 0.306 9 M C -0.537 175.763 176.300 0.000 0.000 1.190 9 M CA -0.586 54.758 55.300 0.073 0.000 0.889 9 M CB 2.687 35.342 32.600 0.092 0.000 1.728 9 M HN 0.366 nan 8.290 nan 0.000 0.458 10 H N 2.116 121.256 119.070 0.116 0.000 2.676 10 H HA 0.809 5.382 4.556 0.029 0.000 0.352 10 H C -0.701 174.641 175.328 0.023 0.000 1.193 10 H CA -0.548 55.537 56.048 0.061 0.000 1.243 10 H CB 2.348 32.122 29.762 0.019 0.000 1.751 10 H HN 0.632 nan 8.280 nan 0.000 0.567 11 M N 0.192 119.843 119.600 0.086 0.000 2.414 11 M HA 0.492 4.990 4.480 0.029 0.000 0.287 11 M C -2.013 174.219 176.300 -0.114 0.000 1.181 11 M CA -0.905 54.325 55.300 -0.117 0.000 0.933 11 M CB 2.918 35.376 32.600 -0.236 0.000 1.732 11 M HN 0.280 nan 8.290 nan 0.000 0.486 12 K N 2.473 122.770 120.400 -0.171 0.000 2.324 12 K HA 0.852 5.189 4.320 0.029 0.000 0.253 12 K C -1.584 174.971 176.600 -0.074 0.000 0.932 12 K CA -0.726 55.504 56.287 -0.094 0.000 0.799 12 K CB 3.437 35.895 32.500 -0.069 0.000 1.154 12 K HN 0.768 nan 8.250 nan 0.000 0.425 13 L N 1.632 122.875 121.223 0.032 0.000 2.333 13 L HA 0.606 4.963 4.340 0.029 0.000 0.263 13 L C -1.818 175.151 176.870 0.166 0.000 1.014 13 L CA -0.794 54.167 54.840 0.202 0.000 0.820 13 L CB 1.527 43.825 42.059 0.398 0.000 1.352 13 L HN 0.621 nan 8.230 nan 0.000 0.421 14 Y N 4.047 124.445 120.300 0.163 0.000 2.301 14 Y HA 0.478 5.045 4.550 0.028 0.000 0.325 14 Y C -0.831 175.106 175.900 0.062 0.000 1.103 14 Y CA -0.683 57.480 58.100 0.106 0.000 1.182 14 Y CB 1.739 40.238 38.460 0.064 0.000 1.139 14 Y HN 0.564 nan 8.280 nan 0.000 0.443 15 M N 4.369 124.156 119.600 0.312 0.000 2.535 15 M HA 0.604 5.101 4.480 0.029 0.000 0.314 15 M C -1.534 174.783 176.300 0.029 0.000 1.153 15 M CA -0.354 55.015 55.300 0.115 0.000 0.924 15 M CB 2.413 35.062 32.600 0.081 0.000 1.710 15 M HN 0.748 nan 8.290 nan 0.000 0.451 16 E N 2.834 122.932 120.200 -0.170 0.000 2.363 16 E HA 0.716 5.083 4.350 0.029 0.000 0.281 16 E C -1.554 174.687 176.600 -0.599 0.000 0.953 16 E CA -0.576 55.590 56.400 -0.391 0.000 0.778 16 E CB 2.413 31.989 29.700 -0.207 0.000 1.220 16 E HN 0.961 nan 8.360 nan 0.000 0.431 17 G N 0.980 109.155 108.800 -1.042 0.000 2.325 17 G HA2 0.376 4.354 3.960 0.029 0.000 0.295 17 G HA3 0.376 4.354 3.960 0.029 0.000 0.295 17 G C -1.410 173.094 174.900 -0.660 0.000 1.274 17 G CA -0.373 44.291 45.100 -0.727 0.000 0.857 17 G HN 0.410 nan 8.290 nan 0.000 0.499 18 T N -0.021 114.454 114.554 -0.132 0.000 2.928 18 T HA 0.570 4.938 4.350 0.029 0.000 0.296 18 T C -1.068 173.756 174.700 0.207 0.000 1.000 18 T CA -0.252 61.923 62.100 0.125 0.000 0.989 18 T CB 1.696 70.624 68.868 0.099 0.000 1.005 18 T HN 0.709 nan 8.240 nan 0.000 0.442 19 V N 5.042 125.118 119.914 0.270 0.000 2.376 19 V HA 0.388 4.525 4.120 0.029 0.000 0.287 19 V C -0.061 176.087 176.094 0.090 0.000 1.015 19 V CA -0.924 61.367 62.300 -0.015 0.000 0.834 19 V CB 1.032 32.440 31.823 -0.692 0.000 1.001 19 V HN 1.016 nan 8.190 nan 0.000 0.428 20 N N 4.638 123.410 118.700 0.119 0.000 2.727 20 N HA -0.191 4.566 4.740 0.029 0.000 0.251 20 N C 0.631 176.247 175.510 0.177 0.000 1.040 20 N CA 0.946 54.087 53.050 0.152 0.000 0.712 20 N CB -1.160 37.413 38.487 0.144 0.000 0.912 20 N HN 0.818 nan 8.380 nan 0.000 0.545 21 N N -1.078 117.719 118.700 0.162 0.000 2.708 21 N HA -0.277 4.480 4.740 0.029 0.000 0.251 21 N C -1.066 174.558 175.510 0.190 0.000 1.123 21 N CA 1.042 54.181 53.050 0.148 0.000 0.739 21 N CB -0.909 37.641 38.487 0.105 0.000 1.113 21 N HN 0.653 nan 8.380 nan 0.000 0.561 22 H N 0.855 120.047 119.070 0.204 0.000 2.673 22 H HA 0.119 4.692 4.556 0.029 0.000 0.293 22 H C -0.242 175.310 175.328 0.374 0.000 1.065 22 H CA -0.248 55.961 56.048 0.268 0.000 1.236 22 H CB 0.319 30.253 29.762 0.287 0.000 1.389 22 H HN 0.200 nan 8.280 nan 0.000 0.481 23 H N 6.320 125.505 119.070 0.191 0.000 2.732 23 H HA 0.108 4.681 4.556 0.029 0.000 0.351 23 H C -0.781 174.785 175.328 0.396 0.000 1.090 23 H CA 0.388 56.557 56.048 0.202 0.000 1.431 23 H CB 0.289 30.077 29.762 0.044 0.000 1.447 23 H HN 0.550 nan 8.280 nan 0.000 0.582 24 F N 1.472 121.248 119.950 -0.290 0.000 2.745 24 F HA 0.664 5.209 4.527 0.029 0.000 0.316 24 F C -1.781 173.946 175.800 -0.120 0.000 1.155 24 F CA -1.155 56.832 58.000 -0.021 0.000 0.937 24 F CB 1.494 40.576 39.000 0.138 0.000 1.361 24 F HN 0.305 nan 8.300 nan 0.000 0.472 25 K N 0.839 121.384 120.400 0.241 0.000 2.546 25 K HA 0.717 5.054 4.320 0.029 0.000 0.264 25 K C -2.017 174.790 176.600 0.345 0.000 0.937 25 K CA -0.648 55.740 56.287 0.168 0.000 0.833 25 K CB 2.400 34.996 32.500 0.160 0.000 1.378 25 K HN 0.878 nan 8.250 nan 0.000 0.432 26 C N 0.505 120.007 119.300 0.336 0.000 3.171 26 C HA 0.754 5.231 4.460 0.029 0.000 0.308 26 C C -0.262 174.899 174.990 0.284 0.000 1.334 26 C CA -0.618 58.621 59.018 0.369 0.000 1.473 26 C CB 1.951 30.030 27.740 0.564 0.000 1.866 26 C HN 0.968 nan 8.230 nan 0.000 0.465 27 T N -0.810 113.873 114.554 0.214 0.000 2.883 27 T HA 0.937 5.304 4.350 0.029 0.000 0.296 27 T C -0.716 174.065 174.700 0.134 0.000 1.117 27 T CA -0.282 61.873 62.100 0.093 0.000 1.006 27 T CB 1.746 70.573 68.868 -0.067 0.000 1.191 27 T HN 1.526 nan 8.240 nan 0.000 0.508 28 S N -0.177 115.580 115.700 0.094 0.000 2.611 28 S HA 0.719 5.207 4.470 0.029 0.000 0.268 28 S C -1.922 172.698 174.600 0.034 0.000 1.156 28 S CA -1.034 57.203 58.200 0.063 0.000 0.817 28 S CB 1.887 65.136 63.200 0.082 0.000 1.122 28 S HN 0.967 nan 8.310 nan 0.000 0.466 29 E N -0.404 119.806 120.200 0.017 0.000 2.383 29 E HA 0.731 5.099 4.350 0.029 0.000 0.275 29 E C -0.418 176.193 176.600 0.018 0.000 0.918 29 E CA -1.370 55.040 56.400 0.017 0.000 0.764 29 E CB 2.264 31.976 29.700 0.021 0.000 1.252 29 E HN 1.086 nan 8.360 nan 0.000 0.449 30 G N 0.918 109.734 108.800 0.026 0.000 2.495 30 G HA2 0.465 4.442 3.960 0.029 0.000 0.294 30 G HA3 0.465 4.442 3.960 0.029 0.000 0.294 30 G C -1.719 173.174 174.900 -0.012 0.000 1.397 30 G CA -0.673 44.425 45.100 -0.003 0.000 0.790 30 G HN 0.472 nan 8.290 nan 0.000 0.486 31 E N -0.722 119.419 120.200 -0.098 0.000 2.413 31 E HA 0.789 5.157 4.350 0.029 0.000 0.277 31 E C -0.337 176.164 176.600 -0.165 0.000 0.958 31 E CA -0.528 55.753 56.400 -0.199 0.000 0.779 31 E CB 1.734 31.227 29.700 -0.345 0.000 1.278 31 E HN 1.724 nan 8.360 nan 0.000 0.456 32 G N 0.499 109.287 108.800 -0.020 0.000 2.548 32 G HA2 0.478 4.456 3.960 0.029 0.000 0.301 32 G HA3 0.478 4.456 3.960 0.029 0.000 0.301 32 G C -1.564 173.558 174.900 0.369 0.000 1.349 32 G CA -0.952 44.216 45.100 0.112 0.000 0.792 32 G HN 0.280 nan 8.290 nan 0.000 0.481 33 K N 1.457 122.063 120.400 0.344 0.000 2.419 33 K HA 0.362 4.700 4.320 0.029 0.000 0.244 33 K C -1.841 174.907 176.600 0.247 0.000 1.045 33 K CA -1.795 54.651 56.287 0.264 0.000 1.004 33 K CB 2.462 35.072 32.500 0.183 0.000 1.376 33 K HN 0.058 nan 8.250 nan 0.000 0.460 34 P HA -0.201 nan 4.420 nan 0.000 0.217 34 P C 0.227 177.356 177.300 -0.286 0.000 1.148 34 P CA 1.401 64.249 63.100 -0.421 0.000 0.834 34 P CB 0.109 31.381 31.700 -0.714 0.000 0.783 35 Y N -1.052 119.248 120.300 -0.000 0.000 2.510 35 Y HA 0.093 4.661 4.550 0.029 0.000 0.273 35 Y C 1.853 177.787 175.900 0.056 0.000 1.119 35 Y CA 0.537 58.655 58.100 0.030 0.000 1.286 35 Y CB -0.367 38.102 38.460 0.016 0.000 1.061 35 Y HN 0.038 nan 8.280 nan 0.000 0.542 36 E N -0.719 119.597 120.200 0.194 0.000 2.474 36 E HA 0.185 4.552 4.350 0.029 0.000 0.195 36 E C 1.485 178.157 176.600 0.121 0.000 1.039 36 E CA 0.413 56.899 56.400 0.143 0.000 0.881 36 E CB 0.338 30.119 29.700 0.134 0.000 0.970 36 E HN 0.441 nan 8.360 nan 0.000 0.486 37 G N 2.564 111.440 108.800 0.126 0.000 2.166 37 G HA2 -0.335 3.642 3.960 0.029 0.000 0.260 37 G HA3 -0.335 3.642 3.960 0.029 0.000 0.260 37 G C 0.537 175.503 174.900 0.110 0.000 0.986 37 G CA 0.932 46.104 45.100 0.119 0.000 0.683 37 G HN 0.395 nan 8.290 nan 0.000 0.527 38 T N -1.993 112.638 114.554 0.129 0.000 2.909 38 T HA 0.700 5.067 4.350 0.029 0.000 0.286 38 T C -0.318 174.375 174.700 -0.011 0.000 1.002 38 T CA 0.388 62.508 62.100 0.034 0.000 1.074 38 T CB 1.984 70.933 68.868 0.134 0.000 0.984 38 T HN 1.397 nan 8.240 nan 0.000 0.495 39 Q N 0.232 119.870 119.800 -0.270 0.000 2.527 39 Q HA 0.595 4.952 4.340 0.029 0.000 0.280 39 Q C -1.776 174.059 176.000 -0.274 0.000 0.977 39 Q CA -1.100 54.502 55.803 -0.334 0.000 0.837 39 Q CB 1.455 29.823 28.738 -0.617 0.000 1.454 39 Q HN 0.610 nan 8.270 nan 0.000 0.387 40 T N 1.660 116.120 114.554 -0.157 0.000 2.893 40 T HA 0.721 5.088 4.350 0.029 0.000 0.293 40 T C -1.278 173.378 174.700 -0.074 0.000 1.027 40 T CA -0.606 61.474 62.100 -0.033 0.000 0.988 40 T CB 1.481 70.387 68.868 0.063 0.000 1.043 40 T HN 0.658 nan 8.240 nan 0.000 0.461 41 M N 2.496 122.059 119.600 -0.061 0.000 2.271 41 M HA 0.502 5.000 4.480 0.029 0.000 0.285 41 M C -1.559 174.664 176.300 -0.130 0.000 1.059 41 M CA -0.385 54.869 55.300 -0.077 0.000 0.940 41 M CB 1.715 34.277 32.600 -0.064 0.000 1.636 41 M HN 0.422 nan 8.290 nan 0.000 0.460 42 R N 5.116 125.549 120.500 -0.113 0.000 2.265 42 R HA 0.741 5.098 4.340 0.029 0.000 0.328 42 R C -1.228 174.944 176.300 -0.214 0.000 0.969 42 R CA -0.335 55.654 56.100 -0.184 0.000 0.832 42 R CB 0.994 31.284 30.300 -0.018 0.000 1.139 42 R HN 0.676 nan 8.270 nan 0.000 0.457 43 I N 2.387 122.707 120.570 -0.417 0.000 2.603 43 I HA 0.413 4.601 4.170 0.029 0.000 0.300 43 I C -0.251 175.738 176.117 -0.213 0.000 1.017 43 I CA -0.899 60.230 61.300 -0.283 0.000 1.098 43 I CB 1.961 39.707 38.000 -0.423 0.000 1.279 43 I HN 0.316 nan 8.210 nan 0.000 0.437 44 K N 4.114 124.524 120.400 0.016 0.000 2.371 44 K HA 0.583 4.920 4.320 0.029 0.000 0.251 44 K C -1.317 175.381 176.600 0.163 0.000 0.934 44 K CA -0.881 55.467 56.287 0.101 0.000 0.798 44 K CB 2.837 35.423 32.500 0.145 0.000 1.204 44 K HN 0.220 nan 8.250 nan 0.000 0.427 45 V N 3.437 123.446 119.914 0.159 0.000 2.356 45 V HA 0.001 4.138 4.120 0.029 0.000 0.258 45 V C 1.003 177.200 176.094 0.172 0.000 1.065 45 V CA -0.255 62.169 62.300 0.207 0.000 0.935 45 V CB 0.682 32.606 31.823 0.169 0.000 1.061 45 V HN 0.738 nan 8.190 nan 0.000 0.484 46 V N 1.234 121.260 119.914 0.187 0.000 3.649 46 V HA 0.434 4.571 4.120 0.029 0.000 0.275 46 V C 0.499 176.691 176.094 0.163 0.000 1.281 46 V CA 0.595 62.986 62.300 0.151 0.000 1.143 46 V CB -0.492 31.412 31.823 0.135 0.000 0.892 46 V HN 0.837 nan 8.190 nan 0.000 0.441 47 E N -0.814 119.509 120.200 0.204 0.000 2.378 47 E HA 0.494 4.862 4.350 0.029 0.000 0.283 47 E C 0.447 177.213 176.600 0.276 0.000 0.979 47 E CA -0.149 56.383 56.400 0.219 0.000 0.795 47 E CB 1.764 31.610 29.700 0.244 0.000 1.221 47 E HN 0.332 nan 8.360 nan 0.000 0.428 48 G N 1.650 110.606 108.800 0.261 0.000 2.179 48 G HA2 -0.252 3.725 3.960 0.029 0.000 0.260 48 G HA3 -0.252 3.725 3.960 0.029 0.000 0.260 48 G C 0.471 175.514 174.900 0.238 0.000 0.977 48 G CA 0.034 45.331 45.100 0.327 0.000 0.641 48 G HN 0.703 nan 8.290 nan 0.000 0.533 49 G N 0.535 109.426 108.800 0.152 0.000 2.467 49 G HA2 0.592 4.569 3.960 0.029 0.000 0.257 49 G HA3 0.592 4.569 3.960 0.029 0.000 0.257 49 G C -1.489 173.440 174.900 0.048 0.000 1.227 49 G CA -0.290 44.849 45.100 0.065 0.000 0.835 49 G HN 0.315 nan 8.290 nan 0.000 0.556 50 P HA 0.313 nan 4.420 nan 0.000 0.278 50 P C -0.090 177.109 177.300 -0.168 0.000 1.238 50 P CA -0.632 62.426 63.100 -0.070 0.000 0.794 50 P CB 1.005 32.662 31.700 -0.072 0.000 0.955 51 L N 4.051 125.088 121.223 -0.311 0.000 2.416 51 L HA 0.158 4.515 4.340 0.029 0.000 0.272 51 L C -1.317 175.181 176.870 -0.621 0.000 1.161 51 L CA -1.413 53.031 54.840 -0.661 0.000 0.845 51 L CB 0.304 41.715 42.059 -1.080 0.000 1.119 51 L HN 0.313 nan 8.230 nan 0.000 0.464 52 P HA -0.016 nan 4.420 nan 0.000 0.242 52 P C -0.613 176.545 177.300 -0.238 0.000 1.197 52 P CA 0.614 63.495 63.100 -0.365 0.000 0.765 52 P CB -0.048 31.461 31.700 -0.318 0.000 0.936 53 F N -2.328 117.469 119.950 -0.256 0.000 2.577 53 F HA 0.822 5.366 4.527 0.029 0.000 0.318 53 F C -0.159 175.523 175.800 -0.197 0.000 1.065 53 F CA -2.896 54.954 58.000 -0.249 0.000 0.929 53 F CB 0.351 39.136 39.000 -0.358 0.000 1.237 53 F HN -0.263 nan 8.300 nan 0.000 0.468 54 A N 2.008 124.889 122.820 0.101 0.000 2.565 54 A HA 0.088 4.425 4.320 0.029 0.000 0.237 54 A C 0.435 178.138 177.584 0.197 0.000 1.053 54 A CA -0.040 52.041 52.037 0.073 0.000 0.755 54 A CB -0.581 18.427 19.000 0.013 0.000 0.980 54 A HN 1.004 nan 8.150 nan 0.000 0.506 55 F N 1.209 121.161 119.950 0.004 0.000 2.558 55 F HA -0.064 4.480 4.527 0.029 0.000 0.298 55 F C 1.447 177.350 175.800 0.173 0.000 1.119 55 F CA 1.488 59.523 58.000 0.060 0.000 1.451 55 F CB 0.186 39.170 39.000 -0.026 0.000 1.091 55 F HN 0.703 nan 8.300 nan 0.000 0.563 56 D N 1.178 121.742 120.400 0.273 0.000 2.221 56 D HA -0.201 4.457 4.640 0.029 0.000 0.204 56 D C 2.315 178.911 176.300 0.494 0.000 0.982 56 D CA 1.750 55.950 54.000 0.332 0.000 0.857 56 D CB -0.359 40.457 40.800 0.028 0.000 0.934 56 D HN 0.587 nan 8.370 nan 0.000 0.475 57 I N -2.066 118.670 120.570 0.277 0.000 2.830 57 I HA -0.103 4.085 4.170 0.029 0.000 0.263 57 I C 1.719 177.929 176.117 0.154 0.000 1.230 57 I CA 0.809 62.294 61.300 0.308 0.000 1.480 57 I CB -0.245 37.766 38.000 0.018 0.000 1.095 57 I HN -0.116 nan 8.210 nan 0.000 0.455 58 L N 0.901 122.118 121.223 -0.009 0.000 2.529 58 L HA 0.290 4.648 4.340 0.029 0.000 0.223 58 L C 2.911 179.846 176.870 0.108 0.000 1.113 58 L CA 0.476 55.273 54.840 -0.073 0.000 0.861 58 L CB -0.538 41.352 42.059 -0.281 0.000 1.012 58 L HN 0.255 nan 8.230 nan 0.000 0.461 59 A N 1.339 124.297 122.820 0.229 0.000 1.881 59 A HA -0.318 4.019 4.320 0.029 0.000 0.219 59 A C 2.409 180.130 177.584 0.228 0.000 1.215 59 A CA 2.883 55.134 52.037 0.357 0.000 0.648 59 A CB -1.273 17.970 19.000 0.405 0.000 0.832 59 A HN 0.496 nan 8.150 nan 0.000 0.455 60 T N -3.175 111.380 114.554 0.001 0.000 3.077 60 T HA 0.001 4.368 4.350 0.029 0.000 0.269 60 T C 1.415 176.078 174.700 -0.061 0.000 1.146 60 T CA 1.558 63.586 62.100 -0.120 0.000 1.091 60 T CB -0.336 68.352 68.868 -0.299 0.000 0.892 60 T HN 0.236 nan 8.240 nan 0.000 0.533 61 S N 0.158 115.873 115.700 0.025 0.000 2.575 61 S HA 0.393 4.880 4.470 0.029 0.000 0.215 61 S C -0.023 174.554 174.600 -0.038 0.000 0.966 61 S CA -0.521 57.727 58.200 0.079 0.000 0.911 61 S CB -0.219 62.969 63.200 -0.021 0.000 0.780 61 S HN 0.518 nan 8.310 nan 0.000 0.514 67 K N 0.672 121.112 120.400 0.068 0.000 2.362 67 K HA 0.029 4.367 4.320 0.029 0.000 0.200 67 K C 1.602 178.046 176.600 -0.261 0.000 1.046 67 K CA 1.252 57.292 56.287 -0.411 0.000 0.952 67 K CB -0.674 31.106 32.500 -1.200 0.000 0.753 67 K HN 0.606 nan 8.250 nan 0.000 0.466 68 T N 0.330 115.012 114.554 0.213 0.000 3.035 68 T HA -0.008 4.359 4.350 0.029 0.000 0.268 68 T C 0.588 175.208 174.700 -0.133 0.000 1.109 68 T CA 0.542 62.740 62.100 0.162 0.000 1.119 68 T CB -0.175 68.858 68.868 0.276 0.000 0.900 68 T HN 0.031 nan 8.240 nan 0.000 0.503 69 F N 1.832 121.808 119.950 0.044 0.000 2.759 69 F HA 0.475 5.019 4.527 0.029 0.000 0.322 69 F C 0.051 175.842 175.800 -0.015 0.000 1.199 69 F CA -1.045 56.958 58.000 0.005 0.000 1.272 69 F CB -0.407 38.604 39.000 0.019 0.000 1.467 69 F HN 0.026 nan 8.300 nan 0.000 0.561 70 I N 0.864 121.489 120.570 0.092 0.000 2.418 70 I HA 0.192 4.379 4.170 0.029 0.000 0.287 70 I C -0.130 176.067 176.117 0.133 0.000 1.008 70 I CA -1.039 60.317 61.300 0.093 0.000 1.104 70 I CB 1.443 39.511 38.000 0.114 0.000 1.264 70 I HN 0.032 nan 8.210 nan 0.000 0.438 71 N N 5.328 124.064 118.700 0.060 0.000 2.416 71 N HA -0.002 4.755 4.740 0.029 0.000 0.271 71 N C -0.585 174.935 175.510 0.017 0.000 1.245 71 N CA 0.283 53.376 53.050 0.072 0.000 0.940 71 N CB 0.113 38.636 38.487 0.060 0.000 1.175 71 N HN 0.407 nan 8.380 nan 0.000 0.483 72 H N 1.566 120.633 119.070 -0.004 0.000 2.702 72 H HA 0.189 4.763 4.556 0.029 0.000 0.252 72 H C 0.556 175.871 175.328 -0.020 0.000 1.493 72 H CA -0.374 55.646 56.048 -0.047 0.000 1.273 72 H CB 0.080 29.791 29.762 -0.084 0.000 1.537 72 H HN 0.495 nan 8.280 nan 0.000 0.547 73 T N -1.059 113.519 114.554 0.041 0.000 2.885 73 T HA -0.019 4.349 4.350 0.029 0.000 0.356 73 T C 0.837 175.553 174.700 0.027 0.000 1.137 73 T CA -0.848 61.279 62.100 0.044 0.000 1.014 73 T CB 0.383 69.271 68.868 0.032 0.000 1.410 73 T HN 0.664 nan 8.240 nan 0.000 0.532 74 Q N -0.115 119.713 119.800 0.046 0.000 2.437 74 Q HA -0.202 4.155 4.340 0.029 0.000 0.274 74 Q C 0.944 176.997 176.000 0.089 0.000 1.165 74 Q CA 0.446 56.294 55.803 0.075 0.000 0.925 74 Q CB -2.146 26.654 28.738 0.102 0.000 1.327 74 Q HN 1.342 nan 8.270 nan 0.000 0.505 75 G N 0.717 109.557 108.800 0.066 0.000 2.451 75 G HA2 -0.287 3.690 3.960 0.029 0.000 0.296 75 G HA3 -0.287 3.690 3.960 0.029 0.000 0.296 75 G C 0.232 175.170 174.900 0.062 0.000 0.922 75 G CA 0.753 45.890 45.100 0.062 0.000 1.074 75 G HN 0.565 nan 8.290 nan 0.000 0.509 76 I N 0.676 121.245 120.570 -0.002 0.000 2.496 76 I HA 0.151 4.338 4.170 0.029 0.000 0.285 76 I C -1.642 174.419 176.117 -0.093 0.000 1.080 76 I CA -2.051 59.172 61.300 -0.128 0.000 1.404 76 I CB 0.891 38.606 38.000 -0.475 0.000 1.403 76 I HN -0.058 nan 8.210 nan 0.000 0.539 77 P HA -0.034 nan 4.420 nan 0.000 0.266 77 P C -0.651 176.515 177.300 -0.223 0.000 1.215 77 P CA 0.007 63.042 63.100 -0.108 0.000 0.763 77 P CB 0.283 31.950 31.700 -0.056 0.000 0.806 78 D N 3.163 123.377 120.400 -0.310 0.000 2.422 78 D HA 0.021 4.678 4.640 0.029 0.000 0.227 78 D C 0.645 176.714 176.300 -0.385 0.000 1.190 78 D CA -0.344 53.295 54.000 -0.602 0.000 0.905 78 D CB -0.063 40.386 40.800 -0.585 0.000 1.034 78 D HN 0.264 nan 8.370 nan 0.000 0.507 79 F N 3.526 123.106 119.950 -0.616 0.000 2.365 79 F HA -0.109 4.436 4.527 0.030 0.000 0.300 79 F C 0.860 176.200 175.800 -0.766 0.000 1.090 79 F CA 1.211 58.802 58.000 -0.682 0.000 1.408 79 F CB 0.039 38.531 39.000 -0.848 0.000 1.060 79 F HN 0.264 nan 8.300 nan 0.000 0.534 80 F N 0.472 120.262 119.950 -0.267 0.000 2.220 80 F HA 0.078 4.623 4.527 0.029 0.000 0.290 80 F C 2.216 177.960 175.800 -0.093 0.000 1.080 80 F CA 0.741 58.512 58.000 -0.381 0.000 1.318 80 F CB -0.631 38.151 39.000 -0.364 0.000 1.063 80 F HN -0.314 nan 8.300 nan 0.000 0.498 81 K N 0.261 120.721 120.400 0.100 0.000 2.211 81 K HA -0.143 4.194 4.320 0.029 0.000 0.203 81 K C 1.882 178.568 176.600 0.143 0.000 1.050 81 K CA 1.015 57.416 56.287 0.190 0.000 0.945 81 K CB -0.258 32.235 32.500 -0.011 0.000 0.732 81 K HN 0.391 nan 8.250 nan 0.000 0.451 82 Q N 0.096 119.854 119.800 -0.070 0.000 2.230 82 Q HA -0.008 4.349 4.340 0.029 0.000 0.202 82 Q C 1.715 177.621 176.000 -0.156 0.000 0.963 82 Q CA 0.810 56.549 55.803 -0.107 0.000 0.866 82 Q CB 0.232 28.853 28.738 -0.195 0.000 0.931 82 Q HN 0.157 nan 8.270 nan 0.000 0.452 83 S N 0.206 115.722 115.700 -0.306 0.000 2.547 83 S HA -0.012 4.475 4.470 0.029 0.000 0.235 83 S C 0.176 174.582 174.600 -0.324 0.000 0.980 83 S CA 0.455 58.419 58.200 -0.393 0.000 0.941 83 S CB -0.068 62.851 63.200 -0.469 0.000 0.763 83 S HN 0.166 nan 8.310 nan 0.000 0.532 84 F N 1.398 121.357 119.950 0.015 0.000 2.371 84 F HA 0.307 4.851 4.527 0.029 0.000 0.329 84 F C -1.503 174.301 175.800 0.006 0.000 1.107 84 F CA -2.257 55.761 58.000 0.029 0.000 1.137 84 F CB 0.528 39.556 39.000 0.046 0.000 1.214 84 F HN -0.097 nan 8.300 nan 0.000 0.536 85 P HA 0.045 nan 4.420 nan 0.000 0.251 85 P C 0.567 178.004 177.300 0.228 0.000 1.223 85 P CA 0.533 63.819 63.100 0.310 0.000 0.796 85 P CB 0.192 31.986 31.700 0.158 0.000 1.068 86 E N 0.368 120.617 120.200 0.081 0.000 2.160 86 E HA 0.084 4.451 4.350 0.029 0.000 0.195 86 E C 1.378 177.949 176.600 -0.049 0.000 0.991 86 E CA 1.328 57.733 56.400 0.008 0.000 0.810 86 E CB -0.778 28.903 29.700 -0.032 0.000 0.742 86 E HN 0.272 nan 8.360 nan 0.000 0.466 87 G N -0.407 108.253 108.800 -0.233 0.000 2.681 87 G HA2 -0.093 3.885 3.960 0.029 0.000 0.220 87 G HA3 -0.093 3.885 3.960 0.029 0.000 0.220 87 G C -0.398 174.341 174.900 -0.268 0.000 1.353 87 G CA -0.392 44.420 45.100 -0.480 0.000 0.872 87 G HN 0.372 nan 8.290 nan 0.000 0.557 88 F N -2.431 117.419 119.950 -0.167 0.000 2.711 88 F HA 0.905 5.449 4.527 0.028 0.000 0.313 88 F C 0.091 175.937 175.800 0.076 0.000 1.141 88 F CA -0.377 57.612 58.000 -0.018 0.000 0.941 88 F CB 1.419 40.464 39.000 0.076 0.000 1.349 88 F HN 1.236 nan 8.300 nan 0.000 0.464 89 T N -1.265 113.517 114.554 0.380 0.000 2.924 89 T HA 0.723 5.091 4.350 0.029 0.000 0.291 89 T C -1.401 173.566 174.700 0.444 0.000 1.045 89 T CA -0.637 61.584 62.100 0.202 0.000 1.015 89 T CB 2.146 71.043 68.868 0.049 0.000 1.103 89 T HN 1.175 nan 8.240 nan 0.000 0.496 90 W N 0.154 121.583 121.300 0.215 0.000 2.962 90 W HA 0.825 5.502 4.660 0.030 0.000 0.341 90 W C -1.477 175.012 176.519 -0.051 0.000 1.155 90 W CA -1.037 56.354 57.345 0.077 0.000 1.165 90 W CB 1.121 30.645 29.460 0.106 0.000 1.435 90 W HN 0.714 nan 8.180 nan 0.000 0.546 91 E N 1.417 121.778 120.200 0.269 0.000 2.317 91 E HA 0.587 4.954 4.350 0.029 0.000 0.270 91 E C -1.282 175.416 176.600 0.164 0.000 0.885 91 E CA -1.017 55.498 56.400 0.191 0.000 0.760 91 E CB 3.377 33.101 29.700 0.039 0.000 1.227 91 E HN 0.404 nan 8.360 nan 0.000 0.434 92 R N 1.686 122.291 120.500 0.176 0.000 2.535 92 R HA 0.518 4.875 4.340 0.029 0.000 0.274 92 R C -2.015 174.308 176.300 0.038 0.000 1.090 92 R CA -0.686 55.442 56.100 0.046 0.000 0.930 92 R CB 1.864 32.164 30.300 0.000 0.000 1.223 92 R HN 0.385 nan 8.270 nan 0.000 0.441 93 V N 4.071 123.978 119.914 -0.012 0.000 2.357 93 V HA 0.515 4.652 4.120 0.029 0.000 0.284 93 V C -0.964 175.110 176.094 -0.033 0.000 1.018 93 V CA 0.005 62.303 62.300 -0.004 0.000 0.841 93 V CB 1.809 33.627 31.823 -0.010 0.000 0.991 93 V HN 0.855 nan 8.190 nan 0.000 0.437 94 T N 5.332 119.880 114.554 -0.010 0.000 2.767 94 T HA 0.462 4.829 4.350 0.029 0.000 0.284 94 T C -0.144 174.519 174.700 -0.060 0.000 0.973 94 T CA -0.120 61.937 62.100 -0.071 0.000 0.996 94 T CB 1.066 69.901 68.868 -0.055 0.000 0.927 94 T HN 0.797 nan 8.240 nan 0.000 0.456 95 T N 4.065 118.528 114.554 -0.151 0.000 2.809 95 T HA 0.380 4.747 4.350 0.029 0.000 0.296 95 T C -0.600 173.989 174.700 -0.185 0.000 1.015 95 T CA -0.503 61.536 62.100 -0.102 0.000 0.954 95 T CB 0.056 68.882 68.868 -0.070 0.000 0.950 95 T HN 0.375 nan 8.240 nan 0.000 0.450 96 Y N 1.569 121.838 120.300 -0.053 0.000 2.346 96 Y HA 0.133 4.692 4.550 0.016 0.000 0.330 96 Y C 1.811 177.694 175.900 -0.029 0.000 1.178 96 Y CA -0.457 57.638 58.100 -0.010 0.000 1.331 96 Y CB 0.580 39.029 38.460 -0.017 0.000 1.253 96 Y HN 0.676 nan 8.280 nan 0.000 0.529 97 E N 0.861 121.138 120.200 0.129 0.000 2.478 97 E HA -0.153 4.214 4.350 0.029 0.000 0.198 97 E C 0.577 177.215 176.600 0.063 0.000 1.046 97 E CA 0.918 57.359 56.400 0.068 0.000 0.870 97 E CB 0.086 29.820 29.700 0.057 0.000 0.818 97 E HN 0.698 nan 8.360 nan 0.000 0.527 98 D N -1.382 119.071 120.400 0.088 0.000 2.369 98 D HA 0.050 4.708 4.640 0.029 0.000 0.211 98 D C 1.257 177.556 176.300 -0.002 0.000 1.077 98 D CA 0.697 54.724 54.000 0.046 0.000 0.842 98 D CB 0.730 41.566 40.800 0.060 0.000 0.947 98 D HN 0.162 nan 8.370 nan 0.000 0.509 99 G N -0.417 108.365 108.800 -0.030 0.000 2.541 99 G HA2 -0.114 3.863 3.960 0.029 0.000 0.201 99 G HA3 -0.114 3.863 3.960 0.029 0.000 0.201 99 G C 0.757 175.519 174.900 -0.231 0.000 1.026 99 G CA -0.127 44.917 45.100 -0.093 0.000 0.687 99 G HN 0.682 nan 8.290 nan 0.000 0.492 100 G N 0.112 108.638 108.800 -0.456 0.000 2.414 100 G HA2 0.516 4.493 3.960 0.029 0.000 0.236 100 G HA3 0.516 4.493 3.960 0.029 0.000 0.236 100 G C -0.304 174.168 174.900 -0.713 0.000 1.293 100 G CA 0.811 45.165 45.100 -1.242 0.000 0.869 100 G HN 1.142 nan 8.290 nan 0.000 0.556 101 V N 3.212 122.770 119.914 -0.594 0.000 2.577 101 V HA 0.409 4.547 4.120 0.029 0.000 0.303 101 V C -0.334 175.803 176.094 0.071 0.000 1.042 101 V CA -0.648 61.572 62.300 -0.134 0.000 0.872 101 V CB 1.737 33.518 31.823 -0.071 0.000 0.998 101 V HN 0.673 nan 8.190 nan 0.000 0.423 102 L N 5.490 126.841 121.223 0.214 0.000 2.345 102 L HA 0.643 5.000 4.340 0.029 0.000 0.274 102 L C 0.449 177.404 176.870 0.142 0.000 0.999 102 L CA 0.088 55.081 54.840 0.256 0.000 0.849 102 L CB 1.841 44.125 42.059 0.375 0.000 1.220 102 L HN 0.866 nan 8.230 nan 0.000 0.422 103 T N 2.004 116.619 114.554 0.101 0.000 2.845 103 T HA 0.842 5.209 4.350 0.029 0.000 0.288 103 T C -0.133 174.613 174.700 0.076 0.000 0.980 103 T CA -0.385 61.758 62.100 0.072 0.000 1.071 103 T CB 1.637 70.530 68.868 0.041 0.000 0.941 103 T HN 0.721 nan 8.240 nan 0.000 0.487 104 A N 2.923 125.806 122.820 0.105 0.000 2.374 104 A HA 0.781 5.118 4.320 0.029 0.000 0.305 104 A C 0.165 177.758 177.584 0.014 0.000 1.053 104 A CA -0.963 51.131 52.037 0.095 0.000 0.726 104 A CB 1.475 20.628 19.000 0.255 0.000 1.229 104 A HN 1.216 nan 8.150 nan 0.000 0.431 105 T N -0.008 114.448 114.554 -0.162 0.000 2.824 105 T HA 0.726 5.093 4.350 0.029 0.000 0.282 105 T C -0.706 173.684 174.700 -0.516 0.000 0.993 105 T CA -0.671 61.260 62.100 -0.281 0.000 0.967 105 T CB 1.717 70.487 68.868 -0.162 0.000 0.960 105 T HN 0.688 nan 8.240 nan 0.000 0.441 106 Q N 1.791 121.114 119.800 -0.794 0.000 2.359 106 Q HA 0.393 4.750 4.340 0.029 0.000 0.274 106 Q C -2.045 173.599 176.000 -0.593 0.000 1.074 106 Q CA -0.472 54.766 55.803 -0.942 0.000 0.810 106 Q CB 2.811 30.311 28.738 -2.064 0.000 1.342 106 Q HN 0.977 nan 8.270 nan 0.000 0.427 107 D N 0.727 120.908 120.400 -0.366 0.000 2.375 107 D HA 0.469 5.127 4.640 0.029 0.000 0.247 107 D C -1.387 174.815 176.300 -0.164 0.000 1.061 107 D CA -0.089 53.777 54.000 -0.222 0.000 0.834 107 D CB 1.539 42.260 40.800 -0.132 0.000 1.247 107 D HN 0.266 nan 8.370 nan 0.000 0.489 108 T N 2.503 116.916 114.554 -0.236 0.000 2.815 108 T HA 0.551 4.919 4.350 0.029 0.000 0.289 108 T C -0.830 173.814 174.700 -0.094 0.000 1.000 108 T CA -0.765 61.238 62.100 -0.161 0.000 0.958 108 T CB 1.038 69.538 68.868 -0.613 0.000 0.944 108 T HN 0.407 nan 8.240 nan 0.000 0.442 109 S N 2.756 118.514 115.700 0.097 0.000 2.566 109 S HA 0.787 5.275 4.470 0.029 0.000 0.298 109 S C -0.954 173.775 174.600 0.215 0.000 1.083 109 S CA -1.048 57.240 58.200 0.147 0.000 0.978 109 S CB 1.639 64.885 63.200 0.077 0.000 1.073 109 S HN 0.468 nan 8.310 nan 0.000 0.491 110 L N 1.688 123.054 121.223 0.237 0.000 2.282 110 L HA 0.616 4.974 4.340 0.029 0.000 0.288 110 L C -0.541 176.361 176.870 0.052 0.000 1.033 110 L CA -0.119 54.768 54.840 0.077 0.000 0.807 110 L CB 1.285 43.320 42.059 -0.040 0.000 1.209 110 L HN 0.905 nan 8.230 nan 0.000 0.423 111 Q N 3.563 123.376 119.800 0.021 0.000 2.616 111 Q HA 0.359 4.716 4.340 0.029 0.000 0.250 111 Q C -1.052 174.952 176.000 0.007 0.000 0.991 111 Q CA -0.135 55.680 55.803 0.021 0.000 0.707 111 Q CB 0.464 29.218 28.738 0.025 0.000 1.247 111 Q HN 0.632 nan 8.270 nan 0.000 0.491 112 D N 3.151 123.554 120.400 0.005 0.000 2.737 112 D HA -0.153 4.504 4.640 0.029 0.000 0.243 112 D C 0.553 176.851 176.300 -0.003 0.000 1.109 112 D CA 1.858 55.859 54.000 0.001 0.000 0.702 112 D CB -1.055 39.745 40.800 0.001 0.000 1.068 112 D HN 1.012 nan 8.370 nan 0.000 0.432 113 G N -0.573 108.220 108.800 -0.011 0.000 2.168 113 G HA2 -0.317 3.661 3.960 0.029 0.000 0.257 113 G HA3 -0.317 3.661 3.960 0.029 0.000 0.257 113 G C 0.521 175.423 174.900 0.003 0.000 0.997 113 G CA 0.498 45.591 45.100 -0.011 0.000 0.708 113 G HN 1.091 nan 8.290 nan 0.000 0.520 114 C N 1.056 120.351 119.300 -0.008 0.000 2.381 114 C HA 0.667 5.144 4.460 0.029 0.000 0.328 114 C C 0.682 175.655 174.990 -0.028 0.000 1.190 114 C CA -1.451 57.570 59.018 0.005 0.000 1.369 114 C CB -0.080 27.661 27.740 0.002 0.000 2.029 114 C HN 0.444 nan 8.230 nan 0.000 0.448 115 L N 6.764 127.959 121.223 -0.047 0.000 2.462 115 L HA 0.342 4.699 4.340 0.029 0.000 0.272 115 L C 0.071 176.810 176.870 -0.218 0.000 1.166 115 L CA 0.262 55.045 54.840 -0.095 0.000 0.880 115 L CB 0.211 42.231 42.059 -0.064 0.000 1.142 115 L HN 0.482 nan 8.230 nan 0.000 0.473 116 I N 3.941 124.457 120.570 -0.090 0.000 2.362 116 I HA 0.284 4.472 4.170 0.029 0.000 0.289 116 I C -0.393 175.798 176.117 0.123 0.000 0.994 116 I CA -0.506 60.771 61.300 -0.037 0.000 1.158 116 I CB 1.073 39.104 38.000 0.052 0.000 1.315 116 I HN 0.323 nan 8.210 nan 0.000 0.451 117 Y N 4.175 124.538 120.300 0.105 0.000 2.360 117 Y HA 0.367 4.935 4.550 0.030 0.000 0.337 117 Y C 0.552 176.498 175.900 0.077 0.000 1.039 117 Y CA -1.658 56.485 58.100 0.072 0.000 1.109 117 Y CB 1.203 39.734 38.460 0.117 0.000 1.201 117 Y HN 0.503 nan 8.280 nan 0.000 0.458 118 N N 2.130 120.917 118.700 0.144 0.000 2.573 118 N HA 0.557 5.314 4.740 0.029 0.000 0.262 118 N C -1.991 173.464 175.510 -0.091 0.000 1.029 118 N CA -0.243 52.833 53.050 0.043 0.000 0.882 118 N CB 0.871 39.340 38.487 -0.030 0.000 1.204 118 N HN 0.303 nan 8.380 nan 0.000 0.519 119 V N 2.667 122.537 119.914 -0.074 0.000 2.513 119 V HA 0.476 4.613 4.120 0.029 0.000 0.299 119 V C -0.198 175.800 176.094 -0.160 0.000 1.035 119 V CA -0.593 61.597 62.300 -0.183 0.000 0.889 119 V CB 1.683 33.401 31.823 -0.175 0.000 0.988 119 V HN 0.517 nan 8.190 nan 0.000 0.440 120 K N 4.558 124.846 120.400 -0.187 0.000 2.397 120 K HA 0.684 5.021 4.320 0.029 0.000 0.253 120 K C -1.457 175.069 176.600 -0.123 0.000 0.932 120 K CA -0.648 55.544 56.287 -0.159 0.000 0.795 120 K CB 2.226 34.640 32.500 -0.143 0.000 1.159 120 K HN 0.424 nan 8.250 nan 0.000 0.424 121 I N 2.215 122.714 120.570 -0.118 0.000 2.530 121 I HA 0.463 4.650 4.170 0.029 0.000 0.297 121 I C -0.525 175.579 176.117 -0.022 0.000 1.011 121 I CA -0.826 60.456 61.300 -0.031 0.000 1.107 121 I CB 1.827 39.869 38.000 0.070 0.000 1.285 121 I HN 0.600 nan 8.210 nan 0.000 0.436 122 R N 2.577 123.095 120.500 0.030 0.000 2.531 122 R HA 0.605 4.963 4.340 0.029 0.000 0.293 122 R C -0.888 175.469 176.300 0.094 0.000 1.124 122 R CA -0.271 55.857 56.100 0.047 0.000 0.945 122 R CB 1.620 31.936 30.300 0.026 0.000 1.195 122 R HN 0.900 nan 8.270 nan 0.000 0.433 123 G N 2.535 111.409 108.800 0.123 0.000 2.461 123 G HA2 0.584 4.561 3.960 0.029 0.000 0.323 123 G HA3 0.584 4.561 3.960 0.029 0.000 0.323 123 G C -1.006 174.049 174.900 0.257 0.000 1.229 123 G CA -0.439 44.812 45.100 0.252 0.000 0.941 123 G HN 0.514 nan 8.290 nan 0.000 0.477 124 V N 0.105 120.163 119.914 0.238 0.000 3.102 124 V HA 0.748 4.885 4.120 0.029 0.000 0.312 124 V C 0.575 176.716 176.094 0.078 0.000 1.135 124 V CA -0.871 61.521 62.300 0.153 0.000 1.022 124 V CB 1.621 33.488 31.823 0.073 0.000 1.056 124 V HN 0.983 nan 8.190 nan 0.000 0.436 125 N N -0.638 118.105 118.700 0.071 0.000 2.753 125 N HA -0.224 4.534 4.740 0.029 0.000 0.251 125 N C -0.731 174.745 175.510 -0.056 0.000 1.097 125 N CA 0.994 54.042 53.050 -0.003 0.000 0.786 125 N CB -1.508 36.947 38.487 -0.053 0.000 1.137 125 N HN 0.740 nan 8.380 nan 0.000 0.566 126 F N 0.717 120.649 119.950 -0.030 0.000 2.495 126 F HA 0.265 4.810 4.527 0.030 0.000 0.365 126 F C -1.322 174.459 175.800 -0.032 0.000 1.090 126 F CA -1.380 56.584 58.000 -0.060 0.000 1.235 126 F CB 0.397 39.327 39.000 -0.117 0.000 1.119 126 F HN 0.005 nan 8.300 nan 0.000 0.562 127 P HA 0.025 nan 4.420 nan 0.000 0.267 127 P C 0.393 177.744 177.300 0.084 0.000 1.205 127 P CA -0.009 63.135 63.100 0.075 0.000 0.765 127 P CB 0.893 32.622 31.700 0.047 0.000 0.828 128 S N 1.991 117.731 115.700 0.067 0.000 2.447 128 S HA -0.154 4.333 4.470 0.029 0.000 0.233 128 S C 0.899 175.525 174.600 0.043 0.000 1.006 128 S CA 1.185 59.421 58.200 0.059 0.000 0.957 128 S CB -0.939 62.293 63.200 0.053 0.000 0.773 128 S HN 0.457 nan 8.310 nan 0.000 0.507 129 N N 1.063 119.786 118.700 0.037 0.000 2.205 129 N HA 0.318 5.075 4.740 0.029 0.000 0.201 129 N C 0.685 176.209 175.510 0.024 0.000 1.128 129 N CA 0.165 53.231 53.050 0.026 0.000 0.867 129 N CB 0.503 39.003 38.487 0.021 0.000 0.996 129 N HN 0.467 nan 8.380 nan 0.000 0.503 130 G N 1.265 110.086 108.800 0.034 0.000 2.599 130 G HA2 0.153 4.130 3.960 0.029 0.000 0.264 130 G HA3 0.153 4.130 3.960 0.029 0.000 0.264 130 G C -1.538 173.373 174.900 0.019 0.000 1.200 130 G CA -0.978 44.142 45.100 0.032 0.000 0.896 130 G HN -0.107 nan 8.290 nan 0.000 0.536 131 P HA -0.120 nan 4.420 nan 0.000 0.216 131 P C 2.010 179.295 177.300 -0.024 0.000 1.150 131 P CA 0.516 63.608 63.100 -0.014 0.000 0.843 131 P CB 0.110 31.797 31.700 -0.022 0.000 0.787 132 V N -0.985 118.917 119.914 -0.020 0.000 2.307 132 V HA -0.215 3.923 4.120 0.029 0.000 0.245 132 V C 2.309 178.380 176.094 -0.037 0.000 1.045 132 V CA 1.735 64.000 62.300 -0.059 0.000 1.024 132 V CB -0.981 30.773 31.823 -0.116 0.000 0.651 132 V HN 0.087 nan 8.190 nan 0.000 0.449 133 M N -0.802 118.795 119.600 -0.006 0.000 2.419 133 M HA 0.009 4.507 4.480 0.029 0.000 0.264 133 M C 1.902 178.203 176.300 0.001 0.000 1.082 133 M CA 1.119 56.426 55.300 0.012 0.000 1.119 133 M CB -0.847 31.776 32.600 0.038 0.000 1.398 133 M HN 0.336 nan 8.290 nan 0.000 0.453 134 Q N 0.692 120.490 119.800 -0.003 0.000 2.403 134 Q HA 0.089 4.447 4.340 0.029 0.000 0.203 134 Q C -0.021 175.964 176.000 -0.025 0.000 0.932 134 Q CA 0.066 55.862 55.803 -0.011 0.000 0.945 134 Q CB 0.083 28.817 28.738 -0.007 0.000 1.045 134 Q HN 0.445 nan 8.270 nan 0.000 0.511 135 K N 1.137 121.520 120.400 -0.029 0.000 3.419 135 K HA -0.144 4.194 4.320 0.029 0.000 0.272 135 K C -0.235 176.341 176.600 -0.042 0.000 0.973 135 K CA 0.331 56.595 56.287 -0.039 0.000 0.749 135 K CB -0.492 31.978 32.500 -0.051 0.000 1.403 135 K HN 0.055 nan 8.250 nan 0.000 0.456 136 K N 0.548 120.921 120.400 -0.044 0.000 2.699 136 K HA 0.051 4.388 4.320 0.029 0.000 0.210 136 K C 0.480 177.037 176.600 -0.071 0.000 1.076 136 K CA 0.170 56.427 56.287 -0.050 0.000 1.109 136 K CB 0.937 33.412 32.500 -0.042 0.000 0.862 136 K HN 0.499 nan 8.250 nan 0.000 0.470 137 T N -2.597 111.907 114.554 -0.083 0.000 2.932 137 T HA 0.611 4.978 4.350 0.029 0.000 0.289 137 T C 0.476 175.103 174.700 -0.122 0.000 1.039 137 T CA -0.771 61.253 62.100 -0.127 0.000 1.024 137 T CB 1.419 70.189 68.868 -0.162 0.000 1.090 137 T HN 0.091 nan 8.240 nan 0.000 0.496 138 L N 1.264 122.392 121.223 -0.158 0.000 3.366 138 L HA 0.548 4.905 4.340 0.029 0.000 0.304 138 L C 0.963 177.764 176.870 -0.114 0.000 1.292 138 L CA -0.326 54.445 54.840 -0.115 0.000 1.012 138 L CB 0.033 42.031 42.059 -0.102 0.000 1.414 138 L HN 1.310 nan 8.230 nan 0.000 0.603 139 G N -0.673 108.016 108.800 -0.185 0.000 2.699 139 G HA2 -0.200 3.777 3.960 0.029 0.000 0.686 139 G HA3 -0.200 3.777 3.960 0.029 0.000 0.686 139 G C -1.228 173.545 174.900 -0.212 0.000 1.301 139 G CA -0.927 44.085 45.100 -0.146 0.000 0.816 139 G HN 0.096 nan 8.290 nan 0.000 0.595 140 W N 0.800 122.156 121.300 0.094 0.000 2.381 140 W HA 0.604 5.278 4.660 0.023 0.000 0.329 140 W C 0.859 177.432 176.519 0.091 0.000 1.157 140 W CA -0.634 56.769 57.345 0.098 0.000 1.240 140 W CB 0.852 30.362 29.460 0.084 0.000 1.199 140 W HN 0.527 nan 8.180 nan 0.000 0.579 141 E N 1.192 121.604 120.200 0.354 0.000 2.392 141 E HA 0.324 4.692 4.350 0.029 0.000 0.256 141 E C 0.357 177.071 176.600 0.192 0.000 1.145 141 E CA -0.190 56.347 56.400 0.229 0.000 0.929 141 E CB 0.535 30.338 29.700 0.173 0.000 0.998 141 E HN 0.510 nan 8.360 nan 0.000 0.442 142 A N 1.434 124.325 122.820 0.119 0.000 2.521 142 A HA 0.247 4.584 4.320 0.029 0.000 0.237 142 A C 0.331 177.945 177.584 0.050 0.000 1.087 142 A CA 0.557 52.639 52.037 0.075 0.000 0.777 142 A CB 0.074 19.105 19.000 0.051 0.000 1.035 142 A HN 0.617 nan 8.150 nan 0.000 0.510 143 S N -1.016 114.692 115.700 0.013 0.000 2.596 143 S HA 0.744 5.231 4.470 0.029 0.000 0.270 143 S C -0.685 173.900 174.600 -0.024 0.000 1.155 143 S CA -0.450 57.742 58.200 -0.013 0.000 0.827 143 S CB 1.564 64.736 63.200 -0.047 0.000 1.130 143 S HN 0.885 nan 8.310 nan 0.000 0.467 144 T N 1.429 115.969 114.554 -0.024 0.000 2.829 144 T HA 0.597 4.965 4.350 0.029 0.000 0.280 144 T C -1.015 173.676 174.700 -0.016 0.000 0.999 144 T CA -0.482 61.612 62.100 -0.010 0.000 0.983 144 T CB 1.497 70.368 68.868 0.006 0.000 0.968 144 T HN 0.721 nan 8.240 nan 0.000 0.446 145 E N 2.689 122.874 120.200 -0.025 0.000 2.207 145 E HA 0.596 4.963 4.350 0.029 0.000 0.270 145 E C -1.150 175.423 176.600 -0.045 0.000 0.927 145 E CA -0.802 55.566 56.400 -0.052 0.000 0.799 145 E CB 1.572 31.208 29.700 -0.108 0.000 1.172 145 E HN 0.528 nan 8.360 nan 0.000 0.404 146 M N 5.147 124.716 119.600 -0.052 0.000 2.125 146 M HA 0.344 4.842 4.480 0.029 0.000 0.321 146 M C -2.006 174.181 176.300 -0.190 0.000 0.983 146 M CA -0.734 54.488 55.300 -0.131 0.000 0.934 146 M CB 0.651 33.274 32.600 0.038 0.000 1.542 146 M HN 0.428 nan 8.290 nan 0.000 0.424 147 L N 6.581 127.530 121.223 -0.458 0.000 2.317 147 L HA 0.636 4.993 4.340 0.029 0.000 0.281 147 L C -1.108 175.612 176.870 -0.251 0.000 1.024 147 L CA -0.512 54.071 54.840 -0.428 0.000 0.810 147 L CB 1.520 43.150 42.059 -0.714 0.000 1.240 147 L HN 0.639 nan 8.230 nan 0.000 0.427 148 Y N 1.155 121.327 120.300 -0.212 0.000 2.504 148 Y HA 0.802 5.368 4.550 0.028 0.000 0.344 148 Y C -3.003 172.837 175.900 -0.099 0.000 1.023 148 Y CA -3.478 54.545 58.100 -0.128 0.000 1.020 148 Y CB 0.881 39.279 38.460 -0.103 0.000 1.282 148 Y HN 0.336 nan 8.280 nan 0.000 0.454 149 P HA 0.482 nan 4.420 nan 0.000 0.271 149 P C -1.067 176.218 177.300 -0.024 0.000 1.218 149 P CA 0.153 63.210 63.100 -0.072 0.000 0.780 149 P CB 1.030 32.735 31.700 0.008 0.000 0.901 150 A N 2.214 124.984 122.820 -0.084 0.000 2.518 150 A HA 0.442 4.780 4.320 0.029 0.000 0.295 150 A C -0.659 176.907 177.584 -0.030 0.000 1.052 150 A CA -0.460 51.565 52.037 -0.019 0.000 0.824 150 A CB 0.416 19.416 19.000 -0.000 0.000 1.325 150 A HN 0.561 nan 8.150 nan 0.000 0.394 151 D N 1.572 121.973 120.400 0.002 0.000 2.907 151 D HA -0.184 4.473 4.640 0.029 0.000 0.226 151 D C 1.216 177.525 176.300 0.015 0.000 1.141 151 D CA 2.816 56.821 54.000 0.008 0.000 0.779 151 D CB -1.251 39.552 40.800 0.004 0.000 1.095 151 D HN 2.328 nan 8.370 nan 0.000 0.430 152 G N -1.495 107.315 108.800 0.017 0.000 2.184 152 G HA2 -0.204 3.774 3.960 0.029 0.000 0.264 152 G HA3 -0.204 3.774 3.960 0.029 0.000 0.264 152 G C 0.683 175.630 174.900 0.079 0.000 0.975 152 G CA 0.888 46.013 45.100 0.042 0.000 0.642 152 G HN 0.972 nan 8.290 nan 0.000 0.536 153 G N -1.262 107.548 108.800 0.016 0.000 3.075 153 G HA2 0.752 4.729 3.960 0.029 0.000 0.253 153 G HA3 0.752 4.729 3.960 0.029 0.000 0.253 153 G C -0.534 174.179 174.900 -0.311 0.000 1.353 153 G CA -0.981 44.086 45.100 -0.055 0.000 1.051 153 G HN 0.594 nan 8.290 nan 0.000 0.553 154 L N 0.066 120.970 121.223 -0.532 0.000 2.342 154 L HA 0.539 4.896 4.340 0.029 0.000 0.271 154 L C -0.399 176.276 176.870 -0.326 0.000 1.008 154 L CA -0.721 53.812 54.840 -0.511 0.000 0.818 154 L CB 2.153 43.776 42.059 -0.726 0.000 1.296 154 L HN 0.457 nan 8.230 nan 0.000 0.427 155 E N 0.880 120.734 120.200 -0.577 0.000 2.227 155 E HA 0.565 4.932 4.350 0.029 0.000 0.268 155 E C -0.634 175.694 176.600 -0.453 0.000 0.907 155 E CA -0.651 55.400 56.400 -0.581 0.000 0.786 155 E CB 2.750 31.967 29.700 -0.805 0.000 1.191 155 E HN 0.736 nan 8.360 nan 0.000 0.411 156 G N 1.663 110.371 108.800 -0.154 0.000 2.448 156 G HA2 0.585 4.562 3.960 0.029 0.000 0.324 156 G HA3 0.585 4.562 3.960 0.029 0.000 0.324 156 G C -0.596 174.295 174.900 -0.016 0.000 1.203 156 G CA -0.541 44.547 45.100 -0.021 0.000 0.954 156 G HN 0.139 nan 8.290 nan 0.000 0.480 157 R N 0.297 120.807 120.500 0.016 0.000 2.574 157 R HA 0.761 5.118 4.340 0.029 0.000 0.288 157 R C -1.209 175.076 176.300 -0.026 0.000 1.004 157 R CA -0.775 55.331 56.100 0.010 0.000 0.895 157 R CB 1.853 32.191 30.300 0.063 0.000 1.191 157 R HN 0.554 nan 8.270 nan 0.000 0.444 158 S N 0.999 116.663 115.700 -0.059 0.000 2.537 158 S HA 0.450 4.937 4.470 0.029 0.000 0.270 158 S C -1.741 172.810 174.600 -0.082 0.000 1.142 158 S CA -0.707 57.449 58.200 -0.073 0.000 0.870 158 S CB 1.429 64.561 63.200 -0.113 0.000 1.112 158 S HN 0.436 nan 8.310 nan 0.000 0.466 159 D N 2.697 123.059 120.400 -0.064 0.000 2.248 159 D HA 0.555 5.213 4.640 0.029 0.000 0.246 159 D C -0.680 175.590 176.300 -0.049 0.000 1.027 159 D CA -0.292 53.673 54.000 -0.059 0.000 0.853 159 D CB 1.741 42.521 40.800 -0.034 0.000 1.243 159 D HN 0.459 nan 8.370 nan 0.000 0.462 160 M N 0.749 120.334 119.600 -0.025 0.000 2.619 160 M HA 0.579 5.076 4.480 0.029 0.000 0.297 160 M C -1.037 175.418 176.300 0.258 0.000 1.229 160 M CA -0.894 54.449 55.300 0.071 0.000 0.860 160 M CB 2.697 35.234 32.600 -0.105 0.000 1.741 160 M HN 0.349 nan 8.290 nan 0.000 0.462 161 A N 2.230 125.265 122.820 0.358 0.000 2.311 161 A HA 0.721 5.059 4.320 0.029 0.000 0.306 161 A C -1.476 176.363 177.584 0.425 0.000 1.189 161 A CA -0.574 51.659 52.037 0.327 0.000 0.791 161 A CB 0.758 19.800 19.000 0.070 0.000 1.172 161 A HN 0.732 nan 8.150 nan 0.000 0.481 162 L N 3.098 124.429 121.223 0.180 0.000 2.261 162 L HA 0.323 4.681 4.340 0.029 0.000 0.289 162 L C 0.257 177.050 176.870 -0.128 0.000 1.059 162 L CA -0.034 54.612 54.840 -0.322 0.000 0.816 162 L CB 0.284 41.948 42.059 -0.658 0.000 1.191 162 L HN 0.638 nan 8.230 nan 0.000 0.431 163 K N 5.891 126.195 120.400 -0.161 0.000 2.484 163 K HA 0.199 4.536 4.320 0.029 0.000 0.280 163 K C -0.657 175.787 176.600 -0.261 0.000 1.013 163 K CA 0.123 56.227 56.287 -0.305 0.000 1.029 163 K CB 0.421 32.799 32.500 -0.203 0.000 0.902 163 K HN 0.570 nan 8.250 nan 0.000 0.481 164 L N 2.215 123.278 121.223 -0.267 0.000 2.352 164 L HA 0.296 4.654 4.340 0.029 0.000 0.269 164 L C 0.035 176.824 176.870 -0.135 0.000 1.034 164 L CA -1.344 53.398 54.840 -0.165 0.000 0.806 164 L CB 1.688 43.676 42.059 -0.119 0.000 1.244 164 L HN 0.311 nan 8.230 nan 0.000 0.447 165 V N 1.921 121.778 119.914 -0.096 0.000 2.450 165 V HA 0.233 4.371 4.120 0.029 0.000 0.281 165 V C 0.991 177.047 176.094 -0.063 0.000 1.019 165 V CA 1.573 63.829 62.300 -0.073 0.000 1.062 165 V CB 0.301 32.090 31.823 -0.056 0.000 0.979 165 V HN 1.113 nan 8.190 nan 0.000 0.477 166 G N 3.739 112.503 108.800 -0.060 0.000 2.179 166 G HA2 0.061 4.038 3.960 0.029 0.000 0.220 166 G HA3 0.061 4.038 3.960 0.029 0.000 0.220 166 G C 0.886 175.755 174.900 -0.052 0.000 0.990 166 G CA 0.267 45.338 45.100 -0.047 0.000 0.646 166 G HN 1.902 nan 8.290 nan 0.000 0.517 167 G N -1.100 107.651 108.800 -0.082 0.000 2.909 167 G HA2 0.315 4.293 3.960 0.029 0.000 0.198 167 G HA3 0.315 4.293 3.960 0.029 0.000 0.198 167 G C 1.570 176.386 174.900 -0.141 0.000 1.124 167 G CA 1.043 46.089 45.100 -0.090 0.000 0.796 167 G HN 1.946 nan 8.290 nan 0.000 0.489 168 G N -0.226 108.509 108.800 -0.108 0.000 2.590 168 G HA2 0.484 4.461 3.960 0.029 0.000 0.276 168 G HA3 0.484 4.461 3.960 0.029 0.000 0.276 168 G C -0.442 174.314 174.900 -0.239 0.000 1.337 168 G CA 0.318 45.371 45.100 -0.079 0.000 1.030 168 G HN 0.698 nan 8.290 nan 0.000 0.534 169 H N -2.120 116.955 119.070 0.008 0.000 2.717 169 H HA 0.487 5.054 4.556 0.017 0.000 0.366 169 H C -0.837 174.509 175.328 0.029 0.000 1.132 169 H CA -0.662 55.393 56.048 0.012 0.000 1.180 169 H CB 2.178 31.957 29.762 0.028 0.000 1.678 169 H HN 0.426 nan 8.280 nan 0.000 0.537 170 L N 3.885 125.200 121.223 0.154 0.000 2.296 170 L HA 0.456 4.814 4.340 0.029 0.000 0.286 170 L C -1.408 175.590 176.870 0.214 0.000 1.023 170 L CA -0.451 54.484 54.840 0.159 0.000 0.812 170 L CB 0.541 42.684 42.059 0.141 0.000 1.223 170 L HN 0.502 nan 8.230 nan 0.000 0.421 171 I N 4.758 125.436 120.570 0.181 0.000 2.392 171 I HA 0.414 4.601 4.170 0.029 0.000 0.295 171 I C 0.139 176.309 176.117 0.089 0.000 0.985 171 I CA -0.388 60.998 61.300 0.144 0.000 1.221 171 I CB 1.121 39.168 38.000 0.078 0.000 1.366 171 I HN 0.872 nan 8.210 nan 0.000 0.467 172 C N 4.512 123.817 119.300 0.008 0.000 2.779 172 C HA 0.638 5.115 4.460 0.029 0.000 0.314 172 C C -0.361 174.527 174.990 -0.170 0.000 1.231 172 C CA -0.858 58.023 59.018 -0.229 0.000 1.652 172 C CB 2.051 29.351 27.740 -0.733 0.000 2.198 172 C HN 0.883 nan 8.230 nan 0.000 0.483 173 N N 1.219 119.807 118.700 -0.187 0.000 2.342 173 N HA 0.608 5.366 4.740 0.029 0.000 0.293 173 N C -1.869 173.548 175.510 -0.156 0.000 1.026 173 N CA -0.276 52.692 53.050 -0.136 0.000 0.857 173 N CB 1.416 39.851 38.487 -0.088 0.000 1.256 173 N HN 0.704 nan 8.380 nan 0.000 0.484 174 L N 3.239 124.375 121.223 -0.147 0.000 2.287 174 L HA 0.428 4.785 4.340 0.029 0.000 0.287 174 L C 0.196 176.997 176.870 -0.116 0.000 1.022 174 L CA -0.261 54.487 54.840 -0.154 0.000 0.814 174 L CB 1.311 43.250 42.059 -0.200 0.000 1.217 174 L HN 0.347 nan 8.230 nan 0.000 0.420 175 K N 2.822 123.159 120.400 -0.105 0.000 2.367 175 K HA 0.622 4.960 4.320 0.029 0.000 0.263 175 K C -0.742 175.775 176.600 -0.139 0.000 1.000 175 K CA -0.459 55.773 56.287 -0.092 0.000 0.891 175 K CB 1.429 33.894 32.500 -0.058 0.000 1.117 175 K HN 0.539 nan 8.250 nan 0.000 0.443 176 T N 0.817 115.246 114.554 -0.209 0.000 2.932 176 T HA 0.422 4.790 4.350 0.029 0.000 0.289 176 T C -0.260 174.178 174.700 -0.437 0.000 1.039 176 T CA -0.690 61.185 62.100 -0.375 0.000 1.024 176 T CB 1.792 70.288 68.868 -0.619 0.000 1.090 176 T HN 0.304 nan 8.240 nan 0.000 0.496 177 T N 2.242 116.515 114.554 -0.468 0.000 2.881 177 T HA 0.496 4.863 4.350 0.029 0.000 0.291 177 T C -1.365 173.129 174.700 -0.343 0.000 0.990 177 T CA -0.560 61.336 62.100 -0.340 0.000 0.976 177 T CB 0.322 69.107 68.868 -0.138 0.000 0.970 177 T HN 0.453 nan 8.240 nan 0.000 0.438 178 Y N 1.965 122.259 120.300 -0.011 0.000 2.341 178 Y HA 0.666 5.233 4.550 0.028 0.000 0.337 178 Y C 0.749 176.713 175.900 0.107 0.000 1.014 178 Y CA -1.181 56.985 58.100 0.110 0.000 1.111 178 Y CB 1.282 39.767 38.460 0.040 0.000 1.194 178 Y HN 0.327 nan 8.280 nan 0.000 0.462 179 R N 1.309 122.067 120.500 0.430 0.000 2.513 179 R HA 0.468 4.826 4.340 0.029 0.000 0.301 179 R C -0.708 175.840 176.300 0.413 0.000 0.968 179 R CA -0.752 55.569 56.100 0.369 0.000 0.872 179 R CB 2.137 32.556 30.300 0.198 0.000 1.177 179 R HN 0.614 nan 8.270 nan 0.000 0.444 180 S N 1.046 116.944 115.700 0.331 0.000 2.580 180 S HA 0.131 4.618 4.470 0.029 0.000 0.274 180 S C 0.733 175.345 174.600 0.019 0.000 1.329 180 S CA -0.383 57.819 58.200 0.003 0.000 1.036 180 S CB 0.687 63.664 63.200 -0.371 0.000 0.919 180 S HN 0.554 nan 8.310 nan 0.000 0.515 181 K N 1.566 121.953 120.400 -0.021 0.000 2.393 181 K HA 0.122 4.460 4.320 0.029 0.000 0.193 181 K C 0.462 177.037 176.600 -0.041 0.000 1.026 181 K CA 0.157 56.432 56.287 -0.020 0.000 1.064 181 K CB 0.183 32.668 32.500 -0.026 0.000 0.833 181 K HN 0.410 nan 8.250 nan 0.000 0.521 182 K N 2.336 122.688 120.400 -0.081 0.000 2.174 182 K HA 0.178 4.516 4.320 0.029 0.000 0.275 182 K C -2.594 173.969 176.600 -0.061 0.000 1.015 182 K CA -2.077 54.163 56.287 -0.080 0.000 0.933 182 K CB 0.817 33.241 32.500 -0.127 0.000 1.025 182 K HN -0.256 nan 8.250 nan 0.000 0.463 183 P HA -0.019 nan 4.420 nan 0.000 0.269 183 P C -0.271 177.012 177.300 -0.029 0.000 1.209 183 P CA 0.073 63.158 63.100 -0.025 0.000 0.776 183 P CB 0.880 32.570 31.700 -0.018 0.000 0.876 184 A N 4.359 127.172 122.820 -0.013 0.000 1.948 184 A HA -0.265 4.072 4.320 0.029 0.000 0.220 184 A C 1.784 179.361 177.584 -0.012 0.000 1.177 184 A CA 2.053 54.087 52.037 -0.006 0.000 0.636 184 A CB -1.047 17.959 19.000 0.009 0.000 0.815 184 A HN 0.708 nan 8.150 nan 0.000 0.449 185 K N -0.826 119.567 120.400 -0.012 0.000 2.209 185 K HA -0.094 4.243 4.320 0.029 0.000 0.204 185 K C 0.974 177.564 176.600 -0.018 0.000 1.048 185 K CA 1.461 57.742 56.287 -0.011 0.000 0.940 185 K CB -0.353 32.142 32.500 -0.007 0.000 0.729 185 K HN 0.299 nan 8.250 nan 0.000 0.451 186 N N 0.683 119.366 118.700 -0.028 0.000 2.463 186 N HA 0.076 4.834 4.740 0.029 0.000 0.181 186 N C -0.191 175.288 175.510 -0.052 0.000 1.078 186 N CA 0.525 53.554 53.050 -0.036 0.000 0.902 186 N CB 0.115 38.578 38.487 -0.040 0.000 0.970 186 N HN 0.182 nan 8.380 nan 0.000 0.451 187 L N 0.833 122.022 121.223 -0.057 0.000 2.272 187 L HA 0.307 4.664 4.340 0.029 0.000 0.289 187 L C 0.381 177.229 176.870 -0.036 0.000 1.032 187 L CA -0.566 54.229 54.840 -0.076 0.000 0.810 187 L CB 1.552 43.549 42.059 -0.105 0.000 1.205 187 L HN -0.262 nan 8.230 nan 0.000 0.422 188 K N 4.287 124.664 120.400 -0.038 0.000 2.220 188 K HA 0.264 4.602 4.320 0.029 0.000 0.283 188 K C -0.208 176.390 176.600 -0.003 0.000 1.098 188 K CA -0.394 55.883 56.287 -0.016 0.000 0.928 188 K CB 0.348 32.837 32.500 -0.019 0.000 1.214 188 K HN 0.451 nan 8.250 nan 0.000 0.442 189 M N 4.827 124.441 119.600 0.023 0.000 2.245 189 M HA 0.121 4.618 4.480 0.029 0.000 0.344 189 M C -1.876 174.448 176.300 0.039 0.000 1.170 189 M CA -1.786 53.544 55.300 0.049 0.000 1.135 189 M CB -0.010 32.620 32.600 0.051 0.000 1.574 189 M HN 0.385 nan 8.290 nan 0.000 0.452 190 P HA 0.350 nan 4.420 nan 0.000 0.278 190 P C 0.125 177.502 177.300 0.128 0.000 1.258 190 P CA -0.418 62.714 63.100 0.054 0.000 0.811 190 P CB 0.445 32.134 31.700 -0.020 0.000 1.063 191 G N -0.262 108.669 108.800 0.219 0.000 2.525 191 G HA2 0.285 4.263 3.960 0.029 0.000 0.276 191 G HA3 0.285 4.263 3.960 0.029 0.000 0.276 191 G C -0.539 174.543 174.900 0.302 0.000 1.388 191 G CA -0.605 44.639 45.100 0.240 0.000 1.050 191 G HN 0.387 nan 8.290 nan 0.000 0.520 192 V N 1.036 121.086 119.914 0.226 0.000 2.479 192 V HA 0.380 4.517 4.120 0.029 0.000 0.281 192 V C -0.092 176.058 176.094 0.093 0.000 1.031 192 V CA 0.392 62.756 62.300 0.106 0.000 1.038 192 V CB -0.806 31.040 31.823 0.038 0.000 0.981 192 V HN 0.670 nan 8.190 nan 0.000 0.478 193 Y N 4.368 124.449 120.300 -0.364 0.000 2.829 193 Y HA 0.825 5.394 4.550 0.031 0.000 0.322 193 Y C -1.775 173.661 175.900 -0.773 0.000 1.357 193 Y CA -2.250 55.535 58.100 -0.526 0.000 1.081 193 Y CB 1.468 39.699 38.460 -0.382 0.000 1.339 193 Y HN 0.394 nan 8.280 nan 0.000 0.469 194 Y N -0.138 120.130 120.300 -0.054 0.000 2.492 194 Y HA 0.663 5.229 4.550 0.028 0.000 0.346 194 Y C -1.091 174.751 175.900 -0.095 0.000 0.997 194 Y CA -1.518 56.501 58.100 -0.134 0.000 1.025 194 Y CB 2.322 40.758 38.460 -0.039 0.000 1.263 194 Y HN 0.528 nan 8.280 nan 0.000 0.454 195 V N 3.294 123.198 119.914 -0.015 0.000 2.384 195 V HA 0.337 4.474 4.120 0.029 0.000 0.287 195 V C -0.748 175.340 176.094 -0.009 0.000 1.020 195 V CA -0.898 61.384 62.300 -0.030 0.000 0.850 195 V CB 1.313 33.077 31.823 -0.099 0.000 0.987 195 V HN 0.673 nan 8.190 nan 0.000 0.436 196 D N 5.442 125.841 120.400 -0.000 0.000 2.210 196 D HA 0.634 5.292 4.640 0.029 0.000 0.249 196 D C 0.072 176.363 176.300 -0.015 0.000 1.062 196 D CA -0.227 53.771 54.000 -0.005 0.000 0.891 196 D CB 1.624 42.426 40.800 0.004 0.000 1.186 196 D HN 0.659 nan 8.370 nan 0.000 0.432 197 R N 0.322 120.813 120.500 -0.015 0.000 2.734 197 R HA 0.645 5.003 4.340 0.029 0.000 0.271 197 R C -0.926 175.379 176.300 0.008 0.000 1.021 197 R CA -1.125 54.967 56.100 -0.013 0.000 0.893 197 R CB 2.214 32.488 30.300 -0.043 0.000 1.244 197 R HN 0.274 nan 8.270 nan 0.000 0.464 198 R N 1.781 122.296 120.500 0.025 0.000 2.502 198 R HA 0.371 4.729 4.340 0.029 0.000 0.298 198 R C -1.645 174.697 176.300 0.070 0.000 1.018 198 R CA -0.675 55.462 56.100 0.061 0.000 0.899 198 R CB 1.615 31.962 30.300 0.079 0.000 1.181 198 R HN 0.719 nan 8.270 nan 0.000 0.444 199 L N 4.181 125.458 121.223 0.089 0.000 2.276 199 L HA 0.441 4.798 4.340 0.029 0.000 0.286 199 L C -0.943 176.030 176.870 0.172 0.000 1.024 199 L CA -0.147 54.757 54.840 0.108 0.000 0.826 199 L CB 1.227 43.333 42.059 0.078 0.000 1.211 199 L HN 0.654 nan 8.230 nan 0.000 0.422 200 E N 3.724 124.020 120.200 0.160 0.000 2.187 200 E HA 0.334 4.701 4.350 0.029 0.000 0.268 200 E C -0.962 175.712 176.600 0.124 0.000 0.896 200 E CA -0.934 55.554 56.400 0.147 0.000 0.766 200 E CB 1.766 31.542 29.700 0.128 0.000 1.142 200 E HN 0.355 nan 8.360 nan 0.000 0.408 201 R N 3.673 124.235 120.500 0.104 0.000 2.343 201 R HA 0.058 4.416 4.340 0.029 0.000 0.326 201 R C 0.254 176.568 176.300 0.024 0.000 1.055 201 R CA 0.178 56.310 56.100 0.053 0.000 0.961 201 R CB 0.114 30.439 30.300 0.043 0.000 0.978 201 R HN 0.571 nan 8.270 nan 0.000 0.443 202 I N 2.730 123.304 120.570 0.007 0.000 3.427 202 I HA 0.192 4.379 4.170 0.029 0.000 0.288 202 I C 0.342 176.453 176.117 -0.010 0.000 1.249 202 I CA 0.831 62.131 61.300 -0.000 0.000 1.421 202 I CB -0.808 37.193 38.000 0.003 0.000 1.086 202 I HN 0.633 nan 8.210 nan 0.000 0.448 203 K N 0.702 121.085 120.400 -0.029 0.000 2.622 203 K HA 0.322 4.659 4.320 0.029 0.000 0.273 203 K C -1.320 175.252 176.600 -0.047 0.000 0.957 203 K CA -0.421 55.860 56.287 -0.009 0.000 0.861 203 K CB 2.883 35.409 32.500 0.044 0.000 1.405 203 K HN 0.094 nan 8.250 nan 0.000 0.406 204 E N 0.556 120.753 120.200 -0.005 0.000 2.423 204 E HA 0.825 5.193 4.350 0.029 0.000 0.280 204 E C -1.742 174.890 176.600 0.053 0.000 1.030 204 E CA -1.223 55.167 56.400 -0.018 0.000 0.812 204 E CB 1.848 31.468 29.700 -0.133 0.000 1.313 204 E HN 0.582 nan 8.360 nan 0.000 0.456 205 A N 0.932 123.797 122.820 0.075 0.000 2.609 205 A HA 0.650 4.987 4.320 0.029 0.000 0.291 205 A C -1.196 176.393 177.584 0.008 0.000 1.096 205 A CA -0.355 51.703 52.037 0.035 0.000 0.684 205 A CB 0.872 19.883 19.000 0.018 0.000 1.282 205 A HN 0.716 nan 8.150 nan 0.000 0.412 206 D N 0.966 121.356 120.400 -0.017 0.000 2.708 206 D HA -0.119 4.539 4.640 0.029 0.000 0.236 206 D C -0.287 175.992 176.300 -0.034 0.000 1.146 206 D CA 1.763 55.750 54.000 -0.021 0.000 0.662 206 D CB -0.791 40.004 40.800 -0.009 0.000 1.059 206 D HN 0.728 nan 8.370 nan 0.000 0.428 207 K N -0.655 119.717 120.400 -0.047 0.000 3.162 207 K HA -0.243 4.094 4.320 0.029 0.000 0.268 207 K C 0.510 177.055 176.600 -0.092 0.000 1.062 207 K CA 1.244 57.493 56.287 -0.064 0.000 0.769 207 K CB -1.778 30.689 32.500 -0.055 0.000 1.274 207 K HN 0.749 nan 8.250 nan 0.000 0.478 208 E N -2.640 117.488 120.200 -0.120 0.000 3.496 208 E HA -0.265 4.102 4.350 0.029 0.000 0.300 208 E C 0.687 177.159 176.600 -0.214 0.000 0.877 208 E CA 1.454 57.723 56.400 -0.219 0.000 1.050 208 E CB -1.548 28.050 29.700 -0.169 0.000 1.532 208 E HN 0.734 nan 8.360 nan 0.000 0.447 209 T N -2.358 112.137 114.554 -0.098 0.000 3.129 209 T HA 0.077 4.445 4.350 0.029 0.000 0.251 209 T C 0.063 174.772 174.700 0.015 0.000 1.117 209 T CA 0.297 62.379 62.100 -0.030 0.000 1.034 209 T CB 0.004 68.882 68.868 0.015 0.000 0.968 209 T HN 0.328 nan 8.240 nan 0.000 0.526 210 Y N 0.493 120.681 120.300 -0.188 0.000 2.396 210 Y HA 0.584 5.152 4.550 0.030 0.000 0.332 210 Y C -1.747 173.982 175.900 -0.286 0.000 1.034 210 Y CA -1.231 56.753 58.100 -0.194 0.000 1.057 210 Y CB 1.878 40.264 38.460 -0.122 0.000 1.220 210 Y HN -0.049 nan 8.280 nan 0.000 0.440 211 V N 5.674 124.991 119.914 -0.996 0.000 2.841 211 V HA 0.390 4.528 4.120 0.029 0.000 0.310 211 V C -1.160 174.462 176.094 -0.786 0.000 1.090 211 V CA -0.953 60.866 62.300 -0.801 0.000 0.930 211 V CB 2.089 33.336 31.823 -0.959 0.000 1.014 211 V HN 0.757 nan 8.190 nan 0.000 0.425 212 E N 2.976 122.900 120.200 -0.459 0.000 2.155 212 E HA 0.514 4.881 4.350 0.029 0.000 0.264 212 E C -1.067 175.450 176.600 -0.140 0.000 0.886 212 E CA -0.480 55.749 56.400 -0.284 0.000 0.752 212 E CB 1.532 31.148 29.700 -0.140 0.000 1.133 212 E HN 0.688 nan 8.360 nan 0.000 0.414 213 Q N 2.276 122.012 119.800 -0.108 0.000 2.309 213 Q HA 0.328 4.685 4.340 0.029 0.000 0.264 213 Q C -1.300 174.732 176.000 0.053 0.000 1.008 213 Q CA -0.907 54.889 55.803 -0.012 0.000 0.853 213 Q CB 2.103 30.832 28.738 -0.015 0.000 1.314 213 Q HN 0.535 nan 8.270 nan 0.000 0.448 214 H N 0.701 119.765 119.070 -0.009 0.000 2.637 214 H HA 0.414 4.987 4.556 0.028 0.000 0.363 214 H C -1.598 173.737 175.328 0.012 0.000 1.131 214 H CA -0.429 55.614 56.048 -0.007 0.000 1.183 214 H CB 1.609 31.371 29.762 -0.001 0.000 1.637 214 H HN 0.528 nan 8.280 nan 0.000 0.531 215 E N 4.174 124.033 120.200 -0.568 0.000 2.290 215 E HA 0.408 4.775 4.350 0.029 0.000 0.274 215 E C -1.741 174.634 176.600 -0.376 0.000 0.889 215 E CA -0.930 55.289 56.400 -0.303 0.000 0.760 215 E CB 2.517 32.124 29.700 -0.155 0.000 1.206 215 E HN 0.396 nan 8.360 nan 0.000 0.419 216 V N 2.709 122.545 119.914 -0.129 0.000 2.495 216 V HA 0.903 5.041 4.120 0.029 0.000 0.298 216 V C -1.364 174.723 176.094 -0.011 0.000 1.031 216 V CA -0.144 62.136 62.300 -0.034 0.000 0.871 216 V CB 1.336 33.205 31.823 0.075 0.000 0.988 216 V HN 0.729 nan 8.190 nan 0.000 0.432 217 A N 6.017 128.837 122.820 0.000 0.000 2.442 217 A HA 0.783 5.121 4.320 0.029 0.000 0.284 217 A C -1.462 176.117 177.584 -0.008 0.000 1.058 217 A CA -0.429 51.601 52.037 -0.011 0.000 0.738 217 A CB 1.744 20.728 19.000 -0.027 0.000 1.242 217 A HN 1.018 nan 8.150 nan 0.000 0.421 218 V N 1.916 121.819 119.914 -0.019 0.000 2.540 218 V HA 0.757 4.894 4.120 0.029 0.000 0.302 218 V C 0.643 176.700 176.094 -0.062 0.000 1.035 218 V CA -0.239 62.043 62.300 -0.030 0.000 0.873 218 V CB 1.575 33.398 31.823 -0.001 0.000 0.992 218 V HN 1.287 nan 8.190 nan 0.000 0.428 219 A N 5.492 128.227 122.820 -0.142 0.000 2.264 219 A HA 1.021 5.359 4.320 0.029 0.000 0.304 219 A C -0.002 177.530 177.584 -0.086 0.000 1.100 219 A CA -0.522 51.421 52.037 -0.156 0.000 0.839 219 A CB 0.918 19.605 19.000 -0.522 0.000 1.121 219 A HN 1.081 nan 8.150 nan 0.000 0.496 220 R N -0.382 120.112 120.500 -0.010 0.000 2.709 220 R HA 0.457 4.815 4.340 0.029 0.000 0.270 220 R C -1.747 174.596 176.300 0.072 0.000 1.038 220 R CA -0.792 55.311 56.100 0.006 0.000 0.872 220 R CB 0.401 30.746 30.300 0.076 0.000 1.259 220 R HN 0.589 nan 8.270 nan 0.000 0.473 221 Y N 0.150 120.564 120.300 0.189 0.000 2.421 221 Y HA 0.428 4.995 4.550 0.029 0.000 0.366 221 Y C 0.594 176.635 175.900 0.235 0.000 1.360 221 Y CA -0.601 57.646 58.100 0.246 0.000 1.663 221 Y CB 0.830 39.372 38.460 0.137 0.000 1.677 221 Y HN 0.527 nan 8.280 nan 0.000 0.584 222 C N 2.129 121.669 119.300 0.400 0.000 2.347 222 C HA 0.165 4.643 4.460 0.029 0.000 0.353 222 C C 0.640 175.699 174.990 0.116 0.000 1.273 222 C CA -0.784 58.331 59.018 0.162 0.000 1.861 222 C CB -0.952 26.846 27.740 0.098 0.000 2.420 222 C HN 0.739 nan 8.230 nan 0.000 0.542 223 D N 3.746 124.185 120.400 0.065 0.000 2.348 223 D HA 0.063 4.720 4.640 0.029 0.000 0.211 223 D C 0.669 176.985 176.300 0.027 0.000 0.998 223 D CA 0.444 54.475 54.000 0.052 0.000 0.873 223 D CB -0.025 40.799 40.800 0.040 0.000 0.925 223 D HN 0.566 nan 8.370 nan 0.000 0.524 224 L N 1.935 123.165 121.223 0.012 0.000 2.461 224 L HA 0.177 4.534 4.340 0.029 0.000 0.272 224 L C -1.327 175.548 176.870 0.008 0.000 1.197 224 L CA -1.436 53.405 54.840 0.002 0.000 0.836 224 L CB -0.468 41.583 42.059 -0.013 0.000 1.105 224 L HN -0.182 nan 8.230 nan 0.000 0.477 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.102 63.100 0.003 0.000 0.800 225 P CB 0.000 31.701 31.700 0.001 0.000 0.726