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 3lw8_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPLGSAAIRK KLVIVGDGAC GKTCLLIVFS KDQFPEVYVP TVFENYVADI DATA SEQUENCE EVDGKQVELA LWDTAGQEDY DRLRPLSYPD TDVILMCFSI DSPDSLENIP DATA SEQUENCE EKWTPEVKHF CPNVPIILVG NKKDLRNDEH TRRELAKMKQ EPVKPEEGRD DATA SEQUENCE MANRIGAFGY MECSAKTKDG VREVFEMATR AALQA 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -3 G C 0.000 174.904 174.900 0.006 0.000 0.946 -3 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -2 P HA 0.183 nan 4.420 nan 0.000 0.260 -2 P C 0.154 177.459 177.300 0.008 0.000 1.172 -2 P CA -0.405 62.700 63.100 0.008 0.000 0.760 -2 P CB 0.445 32.151 31.700 0.009 0.000 0.773 -1 L N 3.401 124.629 121.223 0.008 0.000 2.562 -1 L HA 0.142 4.485 4.340 0.005 0.000 0.271 -1 L C 0.852 177.727 176.870 0.009 0.000 1.167 -1 L CA 0.379 55.224 54.840 0.008 0.000 0.917 -1 L CB -0.289 41.775 42.059 0.008 0.000 1.187 -1 L HN 0.579 nan 8.230 nan 0.000 0.482 0 G N 3.837 112.642 108.800 0.008 0.000 2.594 0 G HA2 0.308 4.271 3.960 0.005 0.000 0.243 0 G HA3 0.308 4.271 3.960 0.005 0.000 0.243 0 G C -0.478 174.427 174.900 0.009 0.000 1.229 0 G CA -0.197 44.908 45.100 0.008 0.000 0.843 0 G HN 0.695 nan 8.290 nan 0.000 0.578 1 S N -1.402 114.304 115.700 0.010 0.000 2.596 1 S HA 0.639 5.112 4.470 0.005 0.000 0.270 1 S C 0.107 174.713 174.600 0.011 0.000 1.155 1 S CA 0.049 58.256 58.200 0.010 0.000 0.827 1 S CB 1.220 64.427 63.200 0.012 0.000 1.130 1 S HN 1.495 nan 8.310 nan 0.000 0.467 2 A N 1.722 124.548 122.820 0.011 0.000 2.567 2 A HA 0.510 4.833 4.320 0.005 0.000 0.240 2 A C 0.752 178.345 177.584 0.014 0.000 1.053 2 A CA 0.551 52.596 52.037 0.012 0.000 0.755 2 A CB -0.658 18.349 19.000 0.012 0.000 0.978 2 A HN 1.481 nan 8.150 nan 0.000 0.507 3 A N 2.699 125.527 122.820 0.014 0.000 2.567 3 A HA 0.372 4.695 4.320 0.005 0.000 0.240 3 A C 0.194 177.791 177.584 0.022 0.000 1.053 3 A CA 0.189 52.236 52.037 0.017 0.000 0.755 3 A CB -0.418 18.591 19.000 0.016 0.000 0.978 3 A HN 0.748 nan 8.150 nan 0.000 0.507 4 I N 3.363 123.948 120.570 0.025 0.000 2.301 4 I HA 0.262 4.435 4.170 0.005 0.000 0.292 4 I C 0.581 176.720 176.117 0.038 0.000 1.046 4 I CA 0.251 61.568 61.300 0.028 0.000 1.282 4 I CB 0.618 38.634 38.000 0.028 0.000 1.409 4 I HN 0.593 nan 8.210 nan 0.000 0.484 5 R N 6.377 126.901 120.500 0.039 0.000 2.393 5 R HA 0.556 4.899 4.340 0.005 0.000 0.315 5 R C -0.924 175.410 176.300 0.056 0.000 0.952 5 R CA -1.014 55.119 56.100 0.054 0.000 0.842 5 R CB 1.826 32.159 30.300 0.054 0.000 1.163 5 R HN 0.354 nan 8.270 nan 0.000 0.450 6 K N 2.515 122.959 120.400 0.073 0.000 2.378 6 K HA 0.275 4.598 4.320 0.005 0.000 0.252 6 K C -0.843 175.813 176.600 0.094 0.000 0.931 6 K CA -0.794 55.529 56.287 0.060 0.000 0.794 6 K CB 2.833 35.358 32.500 0.042 0.000 1.181 6 K HN 0.394 nan 8.250 nan 0.000 0.425 7 K N 3.623 124.053 120.400 0.050 0.000 2.240 7 K HA 0.342 4.665 4.320 0.005 0.000 0.271 7 K C -0.877 175.730 176.600 0.011 0.000 1.018 7 K CA -0.541 55.772 56.287 0.044 0.000 0.874 7 K CB 0.779 33.200 32.500 -0.133 0.000 1.098 7 K HN 0.567 nan 8.250 nan 0.000 0.458 8 L N 5.493 126.791 121.223 0.125 0.000 2.296 8 L HA 0.449 4.792 4.340 0.005 0.000 0.286 8 L C -1.367 175.586 176.870 0.139 0.000 1.023 8 L CA -0.802 54.102 54.840 0.108 0.000 0.812 8 L CB 1.482 43.643 42.059 0.170 0.000 1.223 8 L HN 0.422 nan 8.230 nan 0.000 0.421 9 V N 6.475 126.425 119.914 0.060 0.000 2.495 9 V HA 0.420 4.543 4.120 0.005 0.000 0.298 9 V C -0.108 176.023 176.094 0.062 0.000 1.031 9 V CA -0.541 61.819 62.300 0.101 0.000 0.871 9 V CB 1.872 33.741 31.823 0.077 0.000 0.988 9 V HN 0.658 nan 8.190 nan 0.000 0.432 10 I N 6.112 126.710 120.570 0.046 0.000 2.359 10 I HA 0.718 4.891 4.170 0.005 0.000 0.294 10 I C -0.461 175.597 176.117 -0.100 0.000 0.987 10 I CA -0.394 60.878 61.300 -0.048 0.000 1.225 10 I CB 1.404 39.364 38.000 -0.066 0.000 1.366 10 I HN 0.611 nan 8.210 nan 0.000 0.466 11 V N 3.983 123.778 119.914 -0.199 0.000 3.102 11 V HA 1.114 5.237 4.120 0.005 0.000 0.312 11 V C -0.293 175.374 176.094 -0.712 0.000 1.135 11 V CA -0.018 62.025 62.300 -0.428 0.000 1.022 11 V CB 1.214 32.854 31.823 -0.306 0.000 1.056 11 V HN 1.094 nan 8.190 nan 0.000 0.436 12 G N 0.664 108.677 108.800 -1.311 0.000 2.353 12 G HA2 0.301 4.264 3.960 0.005 0.000 0.308 12 G HA3 0.301 4.264 3.960 0.005 0.000 0.308 12 G C -1.618 173.014 174.900 -0.446 0.000 1.418 12 G CA -0.583 43.822 45.100 -1.157 0.000 0.966 12 G HN 0.967 nan 8.290 nan 0.000 0.638 13 D N 0.011 120.480 120.400 0.115 0.000 2.443 13 D HA 0.415 5.058 4.640 0.005 0.000 0.234 13 D C 1.394 177.790 176.300 0.161 0.000 1.172 13 D CA 1.366 55.560 54.000 0.324 0.000 0.878 13 D CB 0.478 41.466 40.800 0.314 0.000 1.204 13 D HN 0.851 nan 8.370 nan 0.000 0.453 14 G N 0.076 108.993 108.800 0.195 0.000 2.391 14 G HA2 0.319 4.282 3.960 0.005 0.000 0.234 14 G HA3 0.319 4.282 3.960 0.005 0.000 0.234 14 G C 0.820 175.778 174.900 0.096 0.000 1.284 14 G CA 0.208 45.386 45.100 0.131 0.000 0.873 14 G HN 0.971 nan 8.290 nan 0.000 0.549 15 A N -0.122 122.735 122.820 0.062 0.000 3.021 15 A HA -0.286 4.037 4.320 0.005 0.000 0.257 15 A C 1.913 179.523 177.584 0.044 0.000 1.277 15 A CA 1.962 54.029 52.037 0.050 0.000 1.012 15 A CB -2.225 16.812 19.000 0.061 0.000 1.147 15 A HN 2.393 nan 8.150 nan 0.000 0.861 16 C N -1.864 117.456 119.300 0.033 0.000 2.626 16 C HA 0.558 5.021 4.460 0.005 0.000 0.266 16 C C 2.022 176.999 174.990 -0.022 0.000 1.317 16 C CA 0.733 59.763 59.018 0.019 0.000 1.716 16 C CB -0.986 26.773 27.740 0.031 0.000 1.819 16 C HN 2.607 nan 8.230 nan 0.000 0.578 17 G N 0.873 109.664 108.800 -0.016 0.000 2.138 17 G HA2 -0.200 3.763 3.960 0.005 0.000 0.193 17 G HA3 -0.200 3.763 3.960 0.005 0.000 0.193 17 G C 0.764 175.638 174.900 -0.044 0.000 0.998 17 G CA 0.323 45.416 45.100 -0.012 0.000 0.668 17 G HN 0.559 nan 8.290 nan 0.000 0.516 18 K N -0.219 120.137 120.400 -0.074 0.000 2.002 18 K HA -0.052 4.271 4.320 0.005 0.000 0.209 18 K C 2.566 179.084 176.600 -0.138 0.000 1.048 18 K CA 1.885 58.107 56.287 -0.108 0.000 0.930 18 K CB -0.362 32.063 32.500 -0.125 0.000 0.714 18 K HN 0.306 nan 8.250 nan 0.000 0.438 19 T N 1.077 115.546 114.554 -0.141 0.000 2.708 19 T HA -0.159 4.194 4.350 0.005 0.000 0.266 19 T C 2.189 176.771 174.700 -0.196 0.000 1.037 19 T CA 1.229 63.206 62.100 -0.205 0.000 1.146 19 T CB -0.446 68.349 68.868 -0.121 0.000 0.865 19 T HN 0.292 nan 8.240 nan 0.000 0.435 20 C N 0.998 120.229 119.300 -0.115 0.000 2.422 20 C HA 0.046 4.509 4.460 0.005 0.000 0.279 20 C C 2.608 177.599 174.990 0.002 0.000 1.305 20 C CA 0.096 59.063 59.018 -0.086 0.000 1.757 20 C CB -1.361 26.385 27.740 0.011 0.000 1.962 20 C HN 0.467 nan 8.230 nan 0.000 0.499 21 L N 0.647 121.874 121.223 0.007 0.000 2.046 21 L HA -0.083 4.260 4.340 0.005 0.000 0.208 21 L C 2.288 179.185 176.870 0.046 0.000 1.077 21 L CA 1.871 56.754 54.840 0.072 0.000 0.747 21 L CB -0.722 41.377 42.059 0.065 0.000 0.896 21 L HN 0.300 nan 8.230 nan 0.000 0.432 22 L N -1.159 119.980 121.223 -0.139 0.000 2.083 22 L HA -0.218 4.125 4.340 0.005 0.000 0.209 22 L C 2.508 179.215 176.870 -0.271 0.000 1.083 22 L CA 1.325 55.955 54.840 -0.351 0.000 0.752 22 L CB -0.459 40.982 42.059 -1.031 0.000 0.899 22 L HN 0.292 nan 8.230 nan 0.000 0.433 23 I N -1.052 119.411 120.570 -0.177 0.000 2.286 23 I HA -0.222 3.951 4.170 0.005 0.000 0.245 23 I C 2.444 178.526 176.117 -0.058 0.000 1.104 23 I CA 0.816 62.105 61.300 -0.019 0.000 1.397 23 I CB -0.144 37.839 38.000 -0.028 0.000 1.072 23 I HN -0.014 nan 8.210 nan 0.000 0.417 24 V N 0.709 120.617 119.914 -0.009 0.000 2.343 24 V HA -0.304 3.819 4.120 0.005 0.000 0.247 24 V C 2.278 178.364 176.094 -0.013 0.000 1.051 24 V CA 1.945 64.269 62.300 0.039 0.000 1.036 24 V CB -0.653 31.259 31.823 0.148 0.000 0.654 24 V HN 0.370 nan 8.190 nan 0.000 0.451 25 F N 2.023 121.833 119.950 -0.234 0.000 2.102 25 F HA -0.214 4.316 4.527 0.004 0.000 0.298 25 F C 2.735 178.317 175.800 -0.364 0.000 1.105 25 F CA 1.931 59.683 58.000 -0.412 0.000 1.239 25 F CB -0.579 37.802 39.000 -1.031 0.000 0.991 25 F HN 0.253 nan 8.300 nan 0.000 0.474 26 S N -0.554 114.828 115.700 -0.530 0.000 2.387 26 S HA -0.086 4.387 4.470 0.005 0.000 0.226 26 S C 1.691 175.964 174.600 -0.546 0.000 1.026 26 S CA 0.859 58.590 58.200 -0.781 0.000 0.972 26 S CB -0.306 62.233 63.200 -1.101 0.000 0.814 26 S HN 0.315 nan 8.310 nan 0.000 0.477 27 K N 0.522 120.726 120.400 -0.326 0.000 2.355 27 K HA 0.208 4.531 4.320 0.005 0.000 0.198 27 K C 0.089 176.613 176.600 -0.127 0.000 1.039 27 K CA 0.675 56.847 56.287 -0.191 0.000 1.075 27 K CB -0.344 32.078 32.500 -0.130 0.000 0.870 27 K HN 0.377 nan 8.250 nan 0.000 0.540 28 D N 1.574 121.895 120.400 -0.132 0.000 2.772 28 D HA -0.201 4.442 4.640 0.005 0.000 0.233 28 D C -0.813 175.477 176.300 -0.016 0.000 1.143 28 D CA 1.091 55.050 54.000 -0.069 0.000 0.700 28 D CB -0.697 40.058 40.800 -0.075 0.000 1.076 28 D HN 0.232 nan 8.370 nan 0.000 0.430 29 Q N 0.069 119.870 119.800 0.001 0.000 2.313 29 Q HA 0.412 4.754 4.340 0.005 0.000 0.255 29 Q C -1.767 174.278 176.000 0.075 0.000 0.944 29 Q CA -0.764 55.062 55.803 0.039 0.000 0.881 29 Q CB 0.569 29.311 28.738 0.007 0.000 1.375 29 Q HN 0.116 nan 8.270 nan 0.000 0.422 30 F N 6.202 126.142 119.950 -0.017 0.000 2.443 30 F HA 0.557 5.085 4.527 0.002 0.000 0.353 30 F C -1.823 173.971 175.800 -0.011 0.000 1.101 30 F CA -1.910 56.081 58.000 -0.015 0.000 1.226 30 F CB 1.012 40.005 39.000 -0.012 0.000 1.140 30 F HN 0.434 nan 8.300 nan 0.000 0.557 31 P HA 0.102 nan 4.420 nan 0.000 0.266 31 P C -0.374 176.673 177.300 -0.421 0.000 1.586 31 P CA 0.112 62.946 63.100 -0.444 0.000 1.088 31 P CB 1.228 32.666 31.700 -0.436 0.000 1.584 32 E N 2.190 122.353 120.200 -0.061 0.000 2.122 32 E HA -0.066 4.287 4.350 0.005 0.000 0.190 32 E C 1.492 178.126 176.600 0.057 0.000 0.977 32 E CA 1.045 57.514 56.400 0.115 0.000 0.820 32 E CB -0.342 29.481 29.700 0.205 0.000 0.770 32 E HN 0.100 nan 8.360 nan 0.000 0.462 33 V N -0.575 119.364 119.914 0.042 0.000 2.278 33 V HA -0.029 4.094 4.120 0.005 0.000 0.238 33 V C 0.506 176.662 176.094 0.104 0.000 1.039 33 V CA 1.155 63.496 62.300 0.069 0.000 1.017 33 V CB -0.279 31.586 31.823 0.070 0.000 0.657 33 V HN 0.217 nan 8.190 nan 0.000 0.462 34 Y N 0.005 120.275 120.300 -0.050 0.000 2.341 34 Y HA 0.629 5.180 4.550 0.001 0.000 0.338 34 Y C -0.515 175.331 175.900 -0.090 0.000 0.965 34 Y CA -1.217 56.850 58.100 -0.055 0.000 1.108 34 Y CB 1.797 40.232 38.460 -0.041 0.000 1.180 34 Y HN -0.044 nan 8.280 nan 0.000 0.458 35 V N 9.536 129.057 119.914 -0.654 0.000 2.406 35 V HA 0.515 4.638 4.120 0.005 0.000 0.272 35 V C -2.404 173.157 176.094 -0.888 0.000 1.043 35 V CA -2.311 59.626 62.300 -0.604 0.000 0.915 35 V CB 0.717 32.290 31.823 -0.416 0.000 0.988 35 V HN 0.739 nan 8.190 nan 0.000 0.466 36 P HA 0.216 nan 4.420 nan 0.000 0.268 36 P C 0.805 177.997 177.300 -0.180 0.000 1.205 36 P CA 0.091 63.051 63.100 -0.233 0.000 0.771 36 P CB 0.715 32.401 31.700 -0.023 0.000 0.858 37 T N 0.359 114.859 114.554 -0.090 0.000 2.904 37 T HA 0.020 4.373 4.350 0.005 0.000 0.267 37 T C 0.723 175.414 174.700 -0.015 0.000 1.059 37 T CA 0.961 63.031 62.100 -0.050 0.000 1.137 37 T CB 0.047 68.914 68.868 -0.002 0.000 0.879 37 T HN 0.168 nan 8.240 nan 0.000 0.467 38 V N 2.203 122.122 119.914 0.007 0.000 2.350 38 V HA 0.421 4.544 4.120 0.005 0.000 0.285 38 V C -0.909 175.208 176.094 0.039 0.000 1.014 38 V CA -1.189 61.120 62.300 0.014 0.000 0.831 38 V CB 0.920 32.735 31.823 -0.013 0.000 1.000 38 V HN 0.299 nan 8.190 nan 0.000 0.433 39 F N 4.771 124.681 119.950 -0.068 0.000 2.421 39 F HA 0.468 4.998 4.527 0.004 0.000 0.358 39 F C 0.773 176.534 175.800 -0.065 0.000 1.115 39 F CA -0.186 57.776 58.000 -0.063 0.000 1.160 39 F CB 0.660 39.624 39.000 -0.059 0.000 1.123 39 F HN 0.469 nan 8.300 nan 0.000 0.508 40 E N 4.006 123.910 120.200 -0.494 0.000 2.343 40 E HA 0.079 4.432 4.350 0.005 0.000 0.269 40 E C -0.312 176.046 176.600 -0.404 0.000 1.047 40 E CA -0.568 55.620 56.400 -0.354 0.000 0.874 40 E CB 0.402 29.919 29.700 -0.305 0.000 1.033 40 E HN 0.543 nan 8.360 nan 0.000 0.409 41 N N 1.440 119.973 118.700 -0.278 0.000 2.293 41 N HA -0.092 4.651 4.740 0.005 0.000 0.253 41 N C -0.767 174.648 175.510 -0.160 0.000 1.248 41 N CA 0.738 53.619 53.050 -0.282 0.000 0.845 41 N CB -0.075 38.030 38.487 -0.636 0.000 1.073 41 N HN 0.415 nan 8.380 nan 0.000 0.464 42 Y N 0.988 121.221 120.300 -0.112 0.000 2.396 42 Y HA 0.415 4.968 4.550 0.006 0.000 0.332 42 Y C -1.167 174.754 175.900 0.036 0.000 1.034 42 Y CA -0.879 57.179 58.100 -0.069 0.000 1.057 42 Y CB 1.158 39.604 38.460 -0.024 0.000 1.220 42 Y HN 0.214 nan 8.280 nan 0.000 0.440 43 V N 6.039 125.752 119.914 -0.334 0.000 2.407 43 V HA 0.748 4.870 4.120 0.005 0.000 0.278 43 V C -0.009 175.988 176.094 -0.161 0.000 1.037 43 V CA -0.346 61.883 62.300 -0.118 0.000 0.900 43 V CB 0.962 32.718 31.823 -0.112 0.000 0.983 43 V HN 0.879 nan 8.190 nan 0.000 0.459 44 A N 3.930 126.846 122.820 0.159 0.000 2.317 44 A HA 0.607 4.930 4.320 0.005 0.000 0.327 44 A C -0.359 177.289 177.584 0.106 0.000 1.178 44 A CA -0.701 51.441 52.037 0.176 0.000 0.817 44 A CB 0.491 19.640 19.000 0.247 0.000 1.189 44 A HN 0.778 nan 8.150 nan 0.000 0.489 45 D N 2.012 122.440 120.400 0.047 0.000 2.316 45 D HA 0.373 5.016 4.640 0.005 0.000 0.245 45 D C -0.785 175.560 176.300 0.076 0.000 1.171 45 D CA 0.609 54.639 54.000 0.049 0.000 0.856 45 D CB 1.618 42.426 40.800 0.014 0.000 1.090 45 D HN 0.501 nan 8.370 nan 0.000 0.476 46 I N 1.000 121.638 120.570 0.115 0.000 2.689 46 I HA 0.265 4.438 4.170 0.005 0.000 0.299 46 I C -0.885 175.293 176.117 0.101 0.000 1.059 46 I CA -0.765 60.620 61.300 0.142 0.000 1.055 46 I CB 2.527 40.675 38.000 0.246 0.000 1.243 46 I HN 0.159 nan 8.210 nan 0.000 0.425 47 E N 6.573 126.827 120.200 0.091 0.000 2.210 47 E HA 0.621 4.974 4.350 0.005 0.000 0.266 47 E C -1.822 174.821 176.600 0.071 0.000 0.883 47 E CA -0.707 55.734 56.400 0.069 0.000 0.761 47 E CB 2.112 31.843 29.700 0.052 0.000 1.156 47 E HN 0.476 nan 8.360 nan 0.000 0.412 48 V N 0.724 120.676 119.914 0.062 0.000 2.971 48 V HA 0.420 4.543 4.120 0.005 0.000 0.309 48 V C -0.700 175.422 176.094 0.046 0.000 1.130 48 V CA -0.919 61.415 62.300 0.057 0.000 0.964 48 V CB 1.859 33.718 31.823 0.060 0.000 1.029 48 V HN 0.803 nan 8.190 nan 0.000 0.427 49 D N 2.777 123.203 120.400 0.044 0.000 2.706 49 D HA -0.174 4.469 4.640 0.005 0.000 0.230 49 D C 1.384 177.704 176.300 0.034 0.000 1.184 49 D CA 2.115 56.138 54.000 0.039 0.000 0.628 49 D CB -1.293 39.532 40.800 0.041 0.000 1.019 49 D HN 2.114 nan 8.370 nan 0.000 0.415 50 G N -0.623 108.197 108.800 0.033 0.000 2.168 50 G HA2 -0.369 3.594 3.960 0.005 0.000 0.263 50 G HA3 -0.369 3.594 3.960 0.005 0.000 0.263 50 G C 0.176 175.093 174.900 0.028 0.000 0.977 50 G CA 0.755 45.872 45.100 0.028 0.000 0.659 50 G HN 0.505 nan 8.290 nan 0.000 0.533 51 K N 0.426 120.845 120.400 0.032 0.000 2.413 51 K HA 0.413 4.736 4.320 0.005 0.000 0.257 51 K C -0.139 176.483 176.600 0.037 0.000 0.946 51 K CA -0.559 55.746 56.287 0.031 0.000 0.823 51 K CB 1.712 34.230 32.500 0.029 0.000 1.109 51 K HN 0.299 nan 8.250 nan 0.000 0.427 52 Q N 1.877 121.698 119.800 0.034 0.000 2.279 52 Q HA 0.296 4.639 4.340 0.005 0.000 0.256 52 Q C -0.631 175.395 176.000 0.043 0.000 0.937 52 Q CA -0.422 55.404 55.803 0.039 0.000 0.933 52 Q CB 1.485 30.241 28.738 0.031 0.000 1.189 52 Q HN 0.273 nan 8.270 nan 0.000 0.417 53 V N 2.894 122.842 119.914 0.057 0.000 2.604 53 V HA 0.213 4.336 4.120 0.005 0.000 0.305 53 V C -0.462 175.678 176.094 0.076 0.000 1.043 53 V CA -0.869 61.470 62.300 0.064 0.000 0.888 53 V CB 1.961 33.829 31.823 0.074 0.000 0.995 53 V HN 0.744 nan 8.190 nan 0.000 0.429 54 E N 3.696 123.937 120.200 0.068 0.000 2.001 54 E HA 0.311 4.664 4.350 0.005 0.000 0.279 54 E C -0.916 175.751 176.600 0.112 0.000 1.045 54 E CA -0.511 55.934 56.400 0.074 0.000 0.833 54 E CB 1.407 31.136 29.700 0.048 0.000 1.077 54 E HN 0.404 nan 8.360 nan 0.000 0.397 55 L N 3.161 124.479 121.223 0.159 0.000 2.264 55 L HA 0.367 4.710 4.340 0.005 0.000 0.287 55 L C -0.461 176.566 176.870 0.260 0.000 1.039 55 L CA -0.326 54.641 54.840 0.211 0.000 0.829 55 L CB 0.766 42.985 42.059 0.266 0.000 1.211 55 L HN 0.457 nan 8.230 nan 0.000 0.427 56 A N 6.569 129.551 122.820 0.270 0.000 2.362 56 A HA 0.573 4.896 4.320 0.005 0.000 0.276 56 A C -0.576 177.297 177.584 0.480 0.000 1.153 56 A CA -0.409 51.833 52.037 0.343 0.000 0.813 56 A CB -0.065 19.192 19.000 0.428 0.000 1.081 56 A HN 0.733 nan 8.150 nan 0.000 0.507 57 L N 2.433 123.924 121.223 0.447 0.000 2.272 57 L HA 0.412 4.755 4.340 0.005 0.000 0.289 57 L C -1.191 175.945 176.870 0.444 0.000 1.032 57 L CA -0.298 54.827 54.840 0.474 0.000 0.810 57 L CB 0.953 43.294 42.059 0.470 0.000 1.205 57 L HN 0.744 nan 8.230 nan 0.000 0.422 58 W N 2.312 123.715 121.300 0.172 0.000 2.411 58 W HA 0.336 4.999 4.660 0.005 0.000 0.317 58 W C 0.019 176.580 176.519 0.070 0.000 1.030 58 W CA -0.622 56.803 57.345 0.133 0.000 1.239 58 W CB 1.146 30.654 29.460 0.080 0.000 1.304 58 W HN 0.316 nan 8.180 nan 0.000 0.437 59 D N 1.580 122.127 120.400 0.245 0.000 2.313 59 D HA 0.456 5.099 4.640 0.005 0.000 0.247 59 D C 0.160 176.512 176.300 0.088 0.000 1.094 59 D CA 0.336 54.393 54.000 0.095 0.000 0.925 59 D CB 1.338 42.182 40.800 0.073 0.000 1.188 59 D HN 0.325 nan 8.370 nan 0.000 0.430 60 T N -1.278 113.284 114.554 0.013 0.000 2.907 60 T HA 0.765 5.118 4.350 0.005 0.000 0.290 60 T C -0.676 174.007 174.700 -0.029 0.000 1.066 60 T CA -1.064 61.029 62.100 -0.011 0.000 1.012 60 T CB 1.442 70.289 68.868 -0.034 0.000 1.184 60 T HN 0.325 nan 8.240 nan 0.000 0.522 61 A N 0.290 123.096 122.820 -0.022 0.000 2.260 61 A HA 0.677 4.999 4.320 0.005 0.000 0.312 61 A C 1.195 178.903 177.584 0.207 0.000 1.321 61 A CA -0.367 51.670 52.037 -0.001 0.000 0.928 61 A CB -0.046 18.797 19.000 -0.262 0.000 1.158 61 A HN 1.221 nan 8.150 nan 0.000 0.542 62 G N 1.613 110.555 108.800 0.236 0.000 2.939 62 G HA2 0.232 4.195 3.960 0.005 0.000 0.210 62 G HA3 0.232 4.195 3.960 0.005 0.000 0.210 62 G C 0.519 175.714 174.900 0.492 0.000 1.160 62 G CA 0.014 45.375 45.100 0.434 0.000 0.770 62 G HN 0.702 nan 8.290 nan 0.000 0.543 63 Q N 0.366 120.414 119.800 0.415 0.000 2.392 63 Q HA 0.196 4.539 4.340 0.005 0.000 0.262 63 Q C 1.360 177.451 176.000 0.150 0.000 1.003 63 Q CA -0.252 55.723 55.803 0.286 0.000 0.888 63 Q CB 1.093 30.009 28.738 0.296 0.000 1.260 63 Q HN 0.121 nan 8.270 nan 0.000 0.435 64 E N 1.703 121.922 120.200 0.032 0.000 2.147 64 E HA -0.297 4.056 4.350 0.005 0.000 0.199 64 E C 0.413 176.921 176.600 -0.153 0.000 1.005 64 E CA 1.496 57.869 56.400 -0.045 0.000 0.810 64 E CB 0.198 29.866 29.700 -0.053 0.000 0.736 64 E HN 0.665 nan 8.360 nan 0.000 0.460 65 D N -1.110 119.075 120.400 -0.358 0.000 2.271 65 D HA -0.177 4.466 4.640 0.005 0.000 0.207 65 D C 0.563 176.420 176.300 -0.738 0.000 0.983 65 D CA 0.977 54.568 54.000 -0.682 0.000 0.878 65 D CB -0.116 40.020 40.800 -1.106 0.000 0.920 65 D HN 0.369 nan 8.370 nan 0.000 0.479 66 Y N -0.736 119.594 120.300 0.050 0.000 2.612 66 Y HA 0.212 4.765 4.550 0.004 0.000 0.250 66 Y C 1.290 177.217 175.900 0.046 0.000 1.175 66 Y CA -0.660 57.468 58.100 0.047 0.000 1.205 66 Y CB 0.217 38.710 38.460 0.055 0.000 1.201 66 Y HN -0.213 nan 8.280 nan 0.000 0.532 67 D N 0.971 121.432 120.400 0.102 0.000 2.149 67 D HA -0.226 4.417 4.640 0.005 0.000 0.194 67 D C 2.127 178.473 176.300 0.076 0.000 1.001 67 D CA 1.395 55.446 54.000 0.085 0.000 0.849 67 D CB -0.041 40.777 40.800 0.030 0.000 0.939 67 D HN 0.288 nan 8.370 nan 0.000 0.449 68 R N 0.054 120.590 120.500 0.061 0.000 2.148 68 R HA -0.009 4.334 4.340 0.005 0.000 0.227 68 R C 2.098 178.418 176.300 0.033 0.000 1.103 68 R CA 0.600 56.730 56.100 0.051 0.000 0.983 68 R CB -0.003 30.324 30.300 0.045 0.000 0.874 68 R HN 0.233 nan 8.270 nan 0.000 0.451 69 L N -0.854 120.397 121.223 0.047 0.000 2.298 69 L HA 0.090 4.433 4.340 0.005 0.000 0.209 69 L C 2.593 179.432 176.870 -0.052 0.000 1.084 69 L CA 0.280 55.130 54.840 0.016 0.000 0.816 69 L CB -0.390 41.704 42.059 0.058 0.000 0.967 69 L HN 0.132 nan 8.230 nan 0.000 0.460 70 R N 1.109 121.585 120.500 -0.040 0.000 2.117 70 R HA -0.176 4.167 4.340 0.005 0.000 0.243 70 R C -0.633 175.407 176.300 -0.433 0.000 1.143 70 R CA 1.743 57.753 56.100 -0.150 0.000 0.968 70 R CB -0.951 29.346 30.300 -0.005 0.000 0.863 70 R HN 0.218 nan 8.270 nan 0.000 0.444 71 P HA -0.093 nan 4.420 nan 0.000 0.225 71 P C 0.590 177.636 177.300 -0.424 0.000 1.148 71 P CA 1.028 63.736 63.100 -0.654 0.000 0.779 71 P CB 0.022 31.091 31.700 -1.052 0.000 0.780 72 L N -1.503 119.565 121.223 -0.259 0.000 2.610 72 L HA -0.020 4.323 4.340 0.005 0.000 0.232 72 L C 1.741 178.538 176.870 -0.122 0.000 1.149 72 L CA 0.772 55.534 54.840 -0.130 0.000 0.872 72 L CB -0.581 41.447 42.059 -0.052 0.000 0.992 72 L HN -0.021 nan 8.230 nan 0.000 0.447 73 S N -1.483 114.069 115.700 -0.246 0.000 2.470 73 S HA -0.030 4.443 4.470 0.005 0.000 0.225 73 S C 1.538 175.971 174.600 -0.279 0.000 1.006 73 S CA 0.292 58.371 58.200 -0.202 0.000 0.934 73 S CB -0.119 62.972 63.200 -0.182 0.000 0.778 73 S HN 0.355 nan 8.310 nan 0.000 0.517 74 Y N 1.511 121.717 120.300 -0.157 0.000 2.439 74 Y HA 0.167 4.720 4.550 0.005 0.000 0.292 74 Y C -1.861 173.947 175.900 -0.154 0.000 1.130 74 Y CA -1.571 56.443 58.100 -0.144 0.000 1.254 74 Y CB -2.091 36.332 38.460 -0.061 0.000 1.000 74 Y HN 0.150 nan 8.280 nan 0.000 0.554 75 P HA -0.040 nan 4.420 nan 0.000 0.263 75 P C 0.001 177.233 177.300 -0.114 0.000 1.175 75 P CA 1.130 64.209 63.100 -0.035 0.000 0.761 75 P CB 0.252 31.930 31.700 -0.036 0.000 0.794 76 D N -0.614 119.744 120.400 -0.069 0.000 3.041 76 D HA -0.129 4.514 4.640 0.005 0.000 0.220 76 D C -0.432 175.795 176.300 -0.121 0.000 1.157 76 D CA 1.077 55.028 54.000 -0.082 0.000 0.876 76 D CB -2.221 38.535 40.800 -0.073 0.000 1.107 76 D HN 0.329 nan 8.370 nan 0.000 0.422 77 T N 0.904 115.385 114.554 -0.122 0.000 2.870 77 T HA 0.097 4.450 4.350 0.005 0.000 0.300 77 T C 1.198 175.852 174.700 -0.077 0.000 0.989 77 T CA -0.069 61.955 62.100 -0.126 0.000 1.139 77 T CB 1.167 69.993 68.868 -0.070 0.000 0.920 77 T HN -0.012 nan 8.240 nan 0.000 0.537 78 D N 1.276 121.633 120.400 -0.070 0.000 2.355 78 D HA 0.171 4.814 4.640 0.005 0.000 0.206 78 D C 0.317 176.574 176.300 -0.071 0.000 1.010 78 D CA 0.457 54.423 54.000 -0.056 0.000 0.875 78 D CB 0.784 41.561 40.800 -0.038 0.000 0.966 78 D HN 0.287 nan 8.370 nan 0.000 0.512 79 V N 1.356 121.229 119.914 -0.068 0.000 2.924 79 V HA 0.253 4.376 4.120 0.005 0.000 0.300 79 V C -1.892 174.166 176.094 -0.061 0.000 1.227 79 V CA -0.792 61.456 62.300 -0.087 0.000 0.954 79 V CB 2.556 34.306 31.823 -0.122 0.000 1.055 79 V HN -0.170 nan 8.190 nan 0.000 0.429 80 I N 6.664 127.198 120.570 -0.059 0.000 2.336 80 I HA 0.405 4.578 4.170 0.005 0.000 0.292 80 I C -0.171 175.902 176.117 -0.073 0.000 0.991 80 I CA -0.426 60.852 61.300 -0.036 0.000 1.227 80 I CB 1.657 39.652 38.000 -0.008 0.000 1.366 80 I HN 0.484 nan 8.210 nan 0.000 0.466 81 L N 6.900 128.064 121.223 -0.099 0.000 2.268 81 L HA 0.401 4.744 4.340 0.005 0.000 0.289 81 L C 0.119 176.917 176.870 -0.121 0.000 1.064 81 L CA -0.068 54.680 54.840 -0.153 0.000 0.824 81 L CB 0.890 42.802 42.059 -0.244 0.000 1.202 81 L HN 0.513 nan 8.230 nan 0.000 0.433 82 M N 3.968 123.522 119.600 -0.078 0.000 2.088 82 M HA 0.354 4.837 4.480 0.005 0.000 0.346 82 M C -1.121 175.151 176.300 -0.047 0.000 1.111 82 M CA -0.212 55.050 55.300 -0.063 0.000 1.017 82 M CB 0.816 33.441 32.600 0.042 0.000 1.568 82 M HN 0.608 nan 8.290 nan 0.000 0.445 83 C N 5.586 124.809 119.300 -0.128 0.000 2.435 83 C HA 0.809 5.272 4.460 0.005 0.000 0.333 83 C C -0.382 174.624 174.990 0.026 0.000 1.202 83 C CA -0.722 58.225 59.018 -0.119 0.000 1.830 83 C CB 0.831 28.453 27.740 -0.196 0.000 2.326 83 C HN 0.889 nan 8.230 nan 0.000 0.507 84 F N -0.088 119.851 119.950 -0.017 0.000 2.664 84 F HA 0.814 5.344 4.527 0.005 0.000 0.329 84 F C -0.298 175.514 175.800 0.021 0.000 1.090 84 F CA -0.845 57.169 58.000 0.024 0.000 0.978 84 F CB 1.054 40.096 39.000 0.070 0.000 1.378 84 F HN 0.416 nan 8.300 nan 0.000 0.495 85 S N 0.750 116.539 115.700 0.148 0.000 2.451 85 S HA 0.481 4.954 4.470 0.005 0.000 0.301 85 S C 0.748 175.489 174.600 0.235 0.000 1.116 85 S CA -0.734 57.487 58.200 0.035 0.000 1.093 85 S CB 0.683 63.924 63.200 0.067 0.000 1.017 85 S HN 0.721 nan 8.310 nan 0.000 0.482 86 I N 2.759 123.391 120.570 0.104 0.000 2.454 86 I HA -0.128 4.045 4.170 0.005 0.000 0.254 86 I C 1.905 178.121 176.117 0.166 0.000 1.156 86 I CA 1.183 62.620 61.300 0.229 0.000 1.433 86 I CB -0.129 37.941 38.000 0.117 0.000 1.082 86 I HN 0.739 nan 8.210 nan 0.000 0.432 87 D N -0.519 119.944 120.400 0.105 0.000 2.363 87 D HA -0.076 4.567 4.640 0.005 0.000 0.226 87 D C 0.789 177.138 176.300 0.082 0.000 1.020 87 D CA 0.323 54.367 54.000 0.075 0.000 0.892 87 D CB 0.086 40.913 40.800 0.046 0.000 0.900 87 D HN 0.107 nan 8.370 nan 0.000 0.531 88 S N 0.439 116.216 115.700 0.128 0.000 2.539 88 S HA 0.390 4.863 4.470 0.005 0.000 0.235 88 S C -2.095 172.578 174.600 0.121 0.000 1.326 88 S CA -1.356 56.913 58.200 0.116 0.000 1.183 88 S CB 1.557 64.830 63.200 0.123 0.000 1.073 88 S HN -0.275 nan 8.310 nan 0.000 0.480 89 P HA -0.120 nan 4.420 nan 0.000 0.216 89 P C 0.798 178.111 177.300 0.022 0.000 1.150 89 P CA 1.191 64.305 63.100 0.023 0.000 0.843 89 P CB 0.169 31.874 31.700 0.009 0.000 0.787 90 D N -0.920 119.509 120.400 0.047 0.000 2.097 90 D HA -0.135 4.508 4.640 0.005 0.000 0.195 90 D C 2.138 178.493 176.300 0.091 0.000 0.989 90 D CA 1.901 55.933 54.000 0.055 0.000 0.827 90 D CB -0.872 39.963 40.800 0.058 0.000 0.966 90 D HN 0.212 nan 8.370 nan 0.000 0.456 91 S N 0.347 116.130 115.700 0.137 0.000 2.400 91 S HA -0.177 4.296 4.470 0.005 0.000 0.232 91 S C 1.999 176.724 174.600 0.209 0.000 1.025 91 S CA 0.797 59.125 58.200 0.214 0.000 0.993 91 S CB -0.506 62.843 63.200 0.248 0.000 0.808 91 S HN 0.223 nan 8.310 nan 0.000 0.478 92 L N 1.593 122.857 121.223 0.069 0.000 2.072 92 L HA 0.140 4.482 4.340 0.005 0.000 0.205 92 L C 2.537 179.357 176.870 -0.084 0.000 1.079 92 L CA 1.759 56.488 54.840 -0.185 0.000 0.752 92 L CB -0.788 40.970 42.059 -0.501 0.000 0.906 92 L HN 0.119 nan 8.230 nan 0.000 0.436 93 E N 0.119 120.301 120.200 -0.031 0.000 2.153 93 E HA -0.222 4.131 4.350 0.005 0.000 0.194 93 E C 1.871 178.483 176.600 0.021 0.000 0.988 93 E CA 1.250 57.640 56.400 -0.017 0.000 0.811 93 E CB -0.348 29.344 29.700 -0.012 0.000 0.746 93 E HN 0.686 nan 8.360 nan 0.000 0.466 94 N N 0.099 118.847 118.700 0.081 0.000 2.512 94 N HA -0.074 4.669 4.740 0.005 0.000 0.183 94 N C 1.638 177.270 175.510 0.203 0.000 1.073 94 N CA -0.065 53.050 53.050 0.108 0.000 0.911 94 N CB 0.165 38.763 38.487 0.185 0.000 0.964 94 N HN 0.073 nan 8.380 nan 0.000 0.447 95 I N 1.683 122.393 120.570 0.233 0.000 2.113 95 I HA -0.154 4.019 4.170 0.005 0.000 0.238 95 I C -0.677 175.533 176.117 0.155 0.000 1.070 95 I CA 1.597 63.055 61.300 0.264 0.000 1.332 95 I CB -2.176 35.916 38.000 0.154 0.000 1.044 95 I HN 0.110 nan 8.210 nan 0.000 0.402 96 P HA -0.068 nan 4.420 nan 0.000 0.224 96 P C 1.291 178.591 177.300 -0.001 0.000 1.157 96 P CA 1.213 64.329 63.100 0.027 0.000 0.799 96 P CB 0.072 31.770 31.700 -0.003 0.000 0.809 97 E N 0.108 120.296 120.200 -0.020 0.000 2.122 97 E HA -0.060 4.293 4.350 0.005 0.000 0.190 97 E C 1.907 178.435 176.600 -0.119 0.000 0.977 97 E CA 0.971 57.335 56.400 -0.060 0.000 0.820 97 E CB 0.122 29.788 29.700 -0.057 0.000 0.770 97 E HN 0.355 nan 8.360 nan 0.000 0.462 98 K N -0.894 119.390 120.400 -0.193 0.000 2.354 98 K HA 0.031 4.354 4.320 0.005 0.000 0.210 98 K C 1.850 178.230 176.600 -0.367 0.000 1.184 98 K CA 0.022 56.063 56.287 -0.411 0.000 0.880 98 K CB -0.125 31.933 32.500 -0.737 0.000 1.328 98 K HN -0.044 nan 8.250 nan 0.000 0.466 99 W N 1.477 122.820 121.300 0.072 0.000 2.409 99 W HA -0.030 4.633 4.660 0.005 0.000 0.299 99 W C 2.158 178.717 176.519 0.067 0.000 1.203 99 W CA 1.069 58.468 57.345 0.091 0.000 1.298 99 W CB -0.410 29.111 29.460 0.102 0.000 1.127 99 W HN 0.107 nan 8.180 nan 0.000 0.528 100 T N 0.759 115.455 114.554 0.236 0.000 2.674 100 T HA -0.156 4.197 4.350 0.005 0.000 0.265 100 T C -0.657 174.092 174.700 0.082 0.000 1.039 100 T CA 1.793 63.976 62.100 0.139 0.000 1.150 100 T CB -1.686 67.239 68.868 0.095 0.000 0.864 100 T HN -0.069 nan 8.240 nan 0.000 0.427 101 P HA -0.095 nan 4.420 nan 0.000 0.215 101 P C 1.463 178.779 177.300 0.027 0.000 1.157 101 P CA 1.202 64.305 63.100 0.005 0.000 0.874 101 P CB -0.013 31.663 31.700 -0.040 0.000 0.790 102 E N -0.385 119.860 120.200 0.074 0.000 2.031 102 E HA -0.150 4.203 4.350 0.005 0.000 0.193 102 E C 1.860 178.573 176.600 0.188 0.000 0.994 102 E CA 1.307 57.823 56.400 0.194 0.000 0.800 102 E CB -0.480 29.402 29.700 0.304 0.000 0.752 102 E HN -0.102 nan 8.360 nan 0.000 0.447 103 V N 1.030 121.011 119.914 0.111 0.000 2.343 103 V HA -0.222 3.901 4.120 0.005 0.000 0.247 103 V C 2.316 178.375 176.094 -0.060 0.000 1.051 103 V CA 1.788 64.046 62.300 -0.071 0.000 1.036 103 V CB -0.420 31.411 31.823 0.012 0.000 0.654 103 V HN 0.152 nan 8.190 nan 0.000 0.451 104 K N -0.498 119.900 120.400 -0.003 0.000 2.097 104 K HA -0.145 4.178 4.320 0.005 0.000 0.205 104 K C 2.066 178.636 176.600 -0.049 0.000 1.050 104 K CA 1.463 57.738 56.287 -0.019 0.000 0.938 104 K CB -0.677 31.823 32.500 -0.000 0.000 0.718 104 K HN 0.699 nan 8.250 nan 0.000 0.442 105 H N -1.050 117.916 119.070 -0.173 0.000 2.270 105 H HA -0.061 4.498 4.556 0.005 0.000 0.299 105 H C 1.401 176.511 175.328 -0.362 0.000 1.077 105 H CA 2.161 58.016 56.048 -0.322 0.000 1.294 105 H CB -0.139 29.325 29.762 -0.496 0.000 1.371 105 H HN 0.126 nan 8.280 nan 0.000 0.491 106 F N -1.008 118.898 119.950 -0.073 0.000 2.512 106 F HA 0.119 4.649 4.527 0.005 0.000 0.296 106 F C 1.260 176.949 175.800 -0.185 0.000 1.110 106 F CA 0.342 58.259 58.000 -0.138 0.000 1.446 106 F CB 0.246 39.219 39.000 -0.044 0.000 1.092 106 F HN 0.163 nan 8.300 nan 0.000 0.554 107 C N 1.610 120.865 119.300 -0.075 0.000 3.163 107 C HA 0.255 4.718 4.460 0.005 0.000 0.228 107 C C -0.961 173.987 174.990 -0.070 0.000 1.593 107 C CA -1.394 57.575 59.018 -0.082 0.000 1.489 107 C CB -0.443 27.215 27.740 -0.136 0.000 2.294 107 C HN 0.110 nan 8.230 nan 0.000 0.508 108 P HA -0.155 nan 4.420 nan 0.000 0.216 108 P C 0.463 177.741 177.300 -0.037 0.000 1.157 108 P CA 1.766 64.829 63.100 -0.062 0.000 0.880 108 P CB 0.112 31.767 31.700 -0.075 0.000 0.791 109 N N -0.387 118.294 118.700 -0.032 0.000 2.453 109 N HA 0.161 4.904 4.740 0.005 0.000 0.270 109 N C -0.597 174.902 175.510 -0.018 0.000 1.195 109 N CA -0.071 52.968 53.050 -0.018 0.000 0.902 109 N CB 1.025 39.503 38.487 -0.015 0.000 1.186 109 N HN 0.034 nan 8.380 nan 0.000 0.510 110 V N 3.018 122.917 119.914 -0.025 0.000 2.398 110 V HA 0.325 4.448 4.120 0.005 0.000 0.286 110 V C -1.997 174.082 176.094 -0.024 0.000 1.026 110 V CA -1.800 60.479 62.300 -0.034 0.000 0.868 110 V CB 2.067 33.862 31.823 -0.047 0.000 0.982 110 V HN 0.079 nan 8.190 nan 0.000 0.443 111 P HA 0.232 nan 4.420 nan 0.000 0.268 111 P C -0.751 176.535 177.300 -0.024 0.000 1.205 111 P CA 0.123 63.209 63.100 -0.023 0.000 0.771 111 P CB 0.967 32.568 31.700 -0.165 0.000 0.858 112 I N 3.806 124.405 120.570 0.048 0.000 2.378 112 I HA 0.285 4.458 4.170 0.005 0.000 0.291 112 I C 0.356 176.525 176.117 0.087 0.000 0.992 112 I CA -0.863 60.466 61.300 0.047 0.000 1.154 112 I CB 1.265 39.305 38.000 0.066 0.000 1.315 112 I HN 0.092 nan 8.210 nan 0.000 0.448 113 I N 6.895 127.480 120.570 0.024 0.000 2.321 113 I HA 0.240 4.413 4.170 0.005 0.000 0.291 113 I C -0.235 175.903 176.117 0.034 0.000 0.998 113 I CA -0.713 60.609 61.300 0.036 0.000 1.227 113 I CB 1.158 39.115 38.000 -0.071 0.000 1.368 113 I HN 0.361 nan 8.210 nan 0.000 0.466 114 L N 8.621 129.921 121.223 0.129 0.000 2.313 114 L HA 0.371 4.714 4.340 0.005 0.000 0.282 114 L C -0.362 176.571 176.870 0.105 0.000 1.092 114 L CA 0.146 55.112 54.840 0.210 0.000 0.831 114 L CB 1.005 43.296 42.059 0.388 0.000 1.159 114 L HN 0.321 nan 8.230 nan 0.000 0.442 115 V N 4.787 124.682 119.914 -0.032 0.000 2.409 115 V HA 0.571 4.694 4.120 0.005 0.000 0.291 115 V C 0.601 176.363 176.094 -0.553 0.000 1.020 115 V CA -0.537 61.586 62.300 -0.294 0.000 0.848 115 V CB 1.371 33.008 31.823 -0.310 0.000 0.990 115 V HN 0.886 nan 8.190 nan 0.000 0.430 116 G N 3.749 112.125 108.800 -0.706 0.000 2.393 116 G HA2 0.340 4.303 3.960 0.005 0.000 0.311 116 G HA3 0.340 4.303 3.960 0.005 0.000 0.311 116 G C -0.148 174.409 174.900 -0.572 0.000 1.067 116 G CA -0.394 44.057 45.100 -1.081 0.000 1.000 116 G HN 0.577 nan 8.290 nan 0.000 0.422 117 N N 1.162 119.554 118.700 -0.514 0.000 2.408 117 N HA 0.235 4.978 4.740 0.005 0.000 0.260 117 N C 0.544 175.953 175.510 -0.169 0.000 1.242 117 N CA -0.240 52.653 53.050 -0.263 0.000 0.959 117 N CB 0.660 39.032 38.487 -0.191 0.000 1.201 117 N HN 0.573 nan 8.380 nan 0.000 0.511 118 K N -0.725 119.613 120.400 -0.104 0.000 3.117 118 K HA -0.236 4.086 4.320 0.005 0.000 0.269 118 K C 0.714 177.280 176.600 -0.057 0.000 1.098 118 K CA 0.512 56.759 56.287 -0.067 0.000 0.785 118 K CB -0.928 31.553 32.500 -0.032 0.000 1.242 118 K HN 0.564 nan 8.250 nan 0.000 0.491 119 K N 1.963 122.320 120.400 -0.070 0.000 2.218 119 K HA -0.216 4.107 4.320 0.005 0.000 0.205 119 K C 1.560 178.142 176.600 -0.031 0.000 1.046 119 K CA 2.180 58.441 56.287 -0.044 0.000 0.933 119 K CB -0.008 32.459 32.500 -0.056 0.000 0.728 119 K HN 0.480 nan 8.250 nan 0.000 0.454 120 D N 0.541 120.912 120.400 -0.049 0.000 2.309 120 D HA -0.199 4.444 4.640 0.005 0.000 0.212 120 D C 1.644 177.930 176.300 -0.023 0.000 0.968 120 D CA 0.816 54.789 54.000 -0.045 0.000 0.882 120 D CB -0.119 40.634 40.800 -0.078 0.000 0.918 120 D HN 0.364 nan 8.370 nan 0.000 0.503 121 L N -0.127 121.089 121.223 -0.012 0.000 2.529 121 L HA 0.141 4.484 4.340 0.005 0.000 0.223 121 L C 2.762 179.642 176.870 0.017 0.000 1.113 121 L CA -0.181 54.664 54.840 0.009 0.000 0.861 121 L CB -0.251 41.819 42.059 0.017 0.000 1.012 121 L HN -0.062 nan 8.230 nan 0.000 0.461 122 R N 1.141 121.652 120.500 0.018 0.000 2.096 122 R HA -0.165 4.178 4.340 0.005 0.000 0.240 122 R C 1.046 177.359 176.300 0.022 0.000 1.139 122 R CA 1.840 57.956 56.100 0.028 0.000 0.952 122 R CB 0.037 30.358 30.300 0.034 0.000 0.854 122 R HN 0.357 nan 8.270 nan 0.000 0.436 123 N N 0.757 119.467 118.700 0.016 0.000 2.238 123 N HA -0.007 4.735 4.740 0.005 0.000 0.222 123 N C -1.074 174.446 175.510 0.017 0.000 1.133 123 N CA -0.035 53.024 53.050 0.015 0.000 0.854 123 N CB 0.445 38.939 38.487 0.012 0.000 1.041 123 N HN 0.291 nan 8.380 nan 0.000 0.510 124 D N 0.821 121.234 120.400 0.021 0.000 2.383 124 D HA 0.042 4.685 4.640 0.005 0.000 0.252 124 D C 1.076 177.401 176.300 0.041 0.000 1.166 124 D CA 0.052 54.072 54.000 0.034 0.000 0.879 124 D CB 1.200 42.026 40.800 0.043 0.000 1.164 124 D HN 0.039 nan 8.370 nan 0.000 0.462 125 E N 1.746 121.977 120.200 0.053 0.000 2.058 125 E HA -0.266 4.087 4.350 0.005 0.000 0.194 125 E C 1.555 178.202 176.600 0.078 0.000 0.997 125 E CA 0.937 57.370 56.400 0.056 0.000 0.801 125 E CB -0.091 29.641 29.700 0.054 0.000 0.746 125 E HN 0.634 nan 8.360 nan 0.000 0.450 126 H N 0.181 119.257 119.070 0.009 0.000 2.353 126 H HA -0.102 4.459 4.556 0.008 0.000 0.300 126 H C 1.809 177.145 175.328 0.015 0.000 1.090 126 H CA 1.788 57.843 56.048 0.012 0.000 1.327 126 H CB 0.202 29.971 29.762 0.012 0.000 1.383 126 H HN 0.100 nan 8.280 nan 0.000 0.508 127 T N 1.409 115.910 114.554 -0.088 0.000 2.652 127 T HA -0.143 4.210 4.350 0.005 0.000 0.267 127 T C 2.148 176.785 174.700 -0.105 0.000 1.039 127 T CA 1.510 63.532 62.100 -0.129 0.000 1.153 127 T CB -0.141 68.717 68.868 -0.018 0.000 0.863 127 T HN 0.444 nan 8.240 nan 0.000 0.428 128 R N 0.914 121.386 120.500 -0.046 0.000 2.105 128 R HA -0.019 4.324 4.340 0.005 0.000 0.239 128 R C 2.694 178.969 176.300 -0.043 0.000 1.135 128 R CA 1.022 57.105 56.100 -0.029 0.000 0.967 128 R CB -0.321 29.975 30.300 -0.005 0.000 0.861 128 R HN 0.398 nan 8.270 nan 0.000 0.442 129 R N 0.698 121.165 120.500 -0.055 0.000 2.073 129 R HA -0.106 4.237 4.340 0.005 0.000 0.234 129 R C 2.128 178.382 176.300 -0.078 0.000 1.134 129 R CA 1.135 57.206 56.100 -0.048 0.000 0.952 129 R CB -0.121 30.166 30.300 -0.021 0.000 0.850 129 R HN 0.260 nan 8.270 nan 0.000 0.433 130 E N 0.882 120.985 120.200 -0.162 0.000 2.072 130 E HA -0.115 4.238 4.350 0.005 0.000 0.191 130 E C 2.203 178.755 176.600 -0.080 0.000 0.985 130 E CA 0.879 57.189 56.400 -0.150 0.000 0.801 130 E CB -0.197 29.341 29.700 -0.270 0.000 0.750 130 E HN 0.330 nan 8.360 nan 0.000 0.452 131 L N 0.538 121.718 121.223 -0.071 0.000 2.141 131 L HA -0.082 4.260 4.340 0.005 0.000 0.209 131 L C 2.495 179.351 176.870 -0.023 0.000 1.094 131 L CA 0.877 55.696 54.840 -0.035 0.000 0.763 131 L CB -0.496 41.549 42.059 -0.023 0.000 0.908 131 L HN 0.043 nan 8.230 nan 0.000 0.437 132 A N 1.092 123.896 122.820 -0.026 0.000 1.940 132 A HA -0.205 4.118 4.320 0.005 0.000 0.219 132 A C 2.019 179.596 177.584 -0.012 0.000 1.176 132 A CA 1.706 53.734 52.037 -0.015 0.000 0.631 132 A CB -0.428 18.564 19.000 -0.013 0.000 0.814 132 A HN 0.523 nan 8.150 nan 0.000 0.446 133 K N -2.067 118.324 120.400 -0.014 0.000 2.551 133 K HA 0.311 4.634 4.320 0.005 0.000 0.204 133 K C 0.502 177.098 176.600 -0.006 0.000 1.033 133 K CA 0.334 56.616 56.287 -0.008 0.000 1.187 133 K CB 0.006 32.502 32.500 -0.006 0.000 0.900 133 K HN 0.303 nan 8.250 nan 0.000 0.499 134 M N 0.658 120.253 119.600 -0.008 0.000 2.327 134 M HA 0.212 4.695 4.480 0.005 0.000 0.365 134 M C -0.754 175.544 176.300 -0.004 0.000 0.992 134 M CA 0.208 55.506 55.300 -0.005 0.000 0.985 134 M CB 0.661 33.258 32.600 -0.004 0.000 1.673 134 M HN 0.045 nan 8.290 nan 0.000 0.586 135 K N 0.381 120.778 120.400 -0.005 0.000 3.281 135 K HA -0.174 4.149 4.320 0.005 0.000 0.295 135 K C -0.859 175.738 176.600 -0.006 0.000 1.233 135 K CA 0.859 57.143 56.287 -0.005 0.000 0.866 135 K CB -2.276 30.221 32.500 -0.005 0.000 1.265 135 K HN 0.637 nan 8.250 nan 0.000 0.482 136 Q N -0.166 119.631 119.800 -0.006 0.000 2.418 136 Q HA 0.657 5.000 4.340 0.005 0.000 0.276 136 Q C -0.129 175.869 176.000 -0.004 0.000 1.081 136 Q CA -1.078 54.723 55.803 -0.004 0.000 0.864 136 Q CB 2.393 31.130 28.738 -0.001 0.000 1.384 136 Q HN 0.319 nan 8.270 nan 0.000 0.467 137 E N -0.876 119.324 120.200 0.000 0.000 2.433 137 E HA 0.559 4.912 4.350 0.005 0.000 0.278 137 E C -2.826 173.784 176.600 0.016 0.000 0.976 137 E CA -2.279 54.123 56.400 0.004 0.000 0.793 137 E CB 1.516 31.218 29.700 0.004 0.000 1.311 137 E HN 0.149 nan 8.360 nan 0.000 0.460 138 P HA -0.007 nan 4.420 nan 0.000 0.268 138 P C -0.467 176.868 177.300 0.057 0.000 1.208 138 P CA -0.356 62.773 63.100 0.048 0.000 0.777 138 P CB 0.441 32.170 31.700 0.048 0.000 0.875 139 V N 2.798 122.768 119.914 0.094 0.000 2.694 139 V HA -0.083 4.040 4.120 0.005 0.000 0.306 139 V C 0.925 177.081 176.094 0.103 0.000 1.054 139 V CA 0.661 63.020 62.300 0.098 0.000 1.161 139 V CB -0.495 31.452 31.823 0.206 0.000 0.916 139 V HN 0.470 nan 8.190 nan 0.000 0.490 140 K N 5.979 126.415 120.400 0.061 0.000 2.098 140 K HA 0.328 4.651 4.320 0.005 0.000 0.261 140 K C -1.759 174.889 176.600 0.081 0.000 0.987 140 K CA -1.614 54.708 56.287 0.058 0.000 0.916 140 K CB 0.846 33.359 32.500 0.020 0.000 1.039 140 K HN 0.277 nan 8.250 nan 0.000 0.455 141 P HA -0.189 nan 4.420 nan 0.000 0.216 141 P C 0.264 177.585 177.300 0.035 0.000 1.150 141 P CA 1.392 64.579 63.100 0.146 0.000 0.837 141 P CB 0.249 32.026 31.700 0.128 0.000 0.786 142 E N -0.180 120.018 120.200 -0.004 0.000 2.153 142 E HA -0.173 4.180 4.350 0.005 0.000 0.194 142 E C 1.948 178.481 176.600 -0.112 0.000 0.988 142 E CA 0.983 57.351 56.400 -0.054 0.000 0.811 142 E CB -0.837 28.844 29.700 -0.032 0.000 0.746 142 E HN 0.403 nan 8.360 nan 0.000 0.466 143 E N 0.229 120.370 120.200 -0.098 0.000 2.072 143 E HA -0.114 4.239 4.350 0.005 0.000 0.191 143 E C 2.243 178.696 176.600 -0.245 0.000 0.985 143 E CA 1.013 57.332 56.400 -0.136 0.000 0.801 143 E CB -0.267 29.376 29.700 -0.094 0.000 0.750 143 E HN 0.408 nan 8.360 nan 0.000 0.452 144 G N 1.270 109.888 108.800 -0.305 0.000 2.421 144 G HA2 -0.306 3.657 3.960 0.005 0.000 0.216 144 G HA3 -0.306 3.657 3.960 0.005 0.000 0.216 144 G C 1.656 175.908 174.900 -1.080 0.000 1.171 144 G CA 0.835 45.533 45.100 -0.671 0.000 0.775 144 G HN 0.083 nan 8.290 nan 0.000 0.543 145 R N 0.997 120.945 120.500 -0.920 0.000 2.096 145 R HA -0.111 4.232 4.340 0.005 0.000 0.240 145 R C 2.159 178.286 176.300 -0.287 0.000 1.139 145 R CA 2.093 57.887 56.100 -0.510 0.000 0.952 145 R CB -0.992 29.173 30.300 -0.225 0.000 0.854 145 R HN 0.425 nan 8.270 nan 0.000 0.436 146 D N -1.082 119.178 120.400 -0.234 0.000 2.144 146 D HA -0.184 4.459 4.640 0.005 0.000 0.199 146 D C 1.810 178.026 176.300 -0.140 0.000 0.984 146 D CA 1.479 55.390 54.000 -0.149 0.000 0.834 146 D CB -0.091 40.636 40.800 -0.122 0.000 0.955 146 D HN 0.238 nan 8.370 nan 0.000 0.465 147 M N 0.507 119.998 119.600 -0.182 0.000 2.086 147 M HA 0.049 4.532 4.480 0.005 0.000 0.261 147 M C 2.035 178.285 176.300 -0.082 0.000 1.067 147 M CA 1.828 57.045 55.300 -0.137 0.000 1.116 147 M CB -0.755 31.738 32.600 -0.179 0.000 1.348 147 M HN 0.097 nan 8.290 nan 0.000 0.407 148 A N -0.062 122.698 122.820 -0.100 0.000 1.948 148 A HA -0.252 4.071 4.320 0.005 0.000 0.220 148 A C 1.929 179.508 177.584 -0.008 0.000 1.177 148 A CA 2.441 54.476 52.037 -0.002 0.000 0.636 148 A CB -1.357 17.664 19.000 0.036 0.000 0.815 148 A HN 0.777 nan 8.150 nan 0.000 0.449 149 N N -0.914 117.758 118.700 -0.046 0.000 2.171 149 N HA -0.099 4.644 4.740 0.005 0.000 0.184 149 N C 1.909 177.403 175.510 -0.028 0.000 1.021 149 N CA 1.003 54.031 53.050 -0.036 0.000 0.854 149 N CB -0.171 38.287 38.487 -0.049 0.000 0.994 149 N HN 0.453 nan 8.380 nan 0.000 0.426 150 R N 1.061 121.539 120.500 -0.036 0.000 2.105 150 R HA -0.087 4.256 4.340 0.005 0.000 0.239 150 R C 2.097 178.391 176.300 -0.011 0.000 1.135 150 R CA 1.171 57.254 56.100 -0.028 0.000 0.967 150 R CB -0.629 29.648 30.300 -0.037 0.000 0.861 150 R HN 0.490 nan 8.270 nan 0.000 0.442 151 I N -2.933 117.638 120.570 0.002 0.000 3.793 151 I HA 0.347 4.520 4.170 0.005 0.000 0.315 151 I C 0.783 176.917 176.117 0.029 0.000 1.275 151 I CA 0.504 61.817 61.300 0.022 0.000 1.214 151 I CB 0.333 38.360 38.000 0.045 0.000 1.018 151 I HN 0.161 nan 8.210 nan 0.000 0.439 152 G N 1.923 110.735 108.800 0.021 0.000 2.225 152 G HA2 -0.211 3.752 3.960 0.005 0.000 0.264 152 G HA3 -0.211 3.752 3.960 0.005 0.000 0.264 152 G C 0.417 175.349 174.900 0.053 0.000 1.060 152 G CA 0.086 45.201 45.100 0.026 0.000 0.833 152 G HN 0.972 nan 8.290 nan 0.000 0.498 153 A N -0.784 122.077 122.820 0.068 0.000 2.507 153 A HA 0.562 4.885 4.320 0.005 0.000 0.235 153 A C 1.081 178.744 177.584 0.132 0.000 1.070 153 A CA 0.884 52.989 52.037 0.114 0.000 0.768 153 A CB 0.234 19.313 19.000 0.133 0.000 1.011 153 A HN 1.294 nan 8.150 nan 0.000 0.502 154 F N 1.653 121.615 119.950 0.020 0.000 2.186 154 F HA 0.273 4.803 4.527 0.005 0.000 0.299 154 F C 1.136 176.949 175.800 0.022 0.000 1.090 154 F CA 1.703 59.711 58.000 0.013 0.000 1.307 154 F CB 0.036 39.035 39.000 -0.000 0.000 1.019 154 F HN 0.731 nan 8.300 nan 0.000 0.489 155 G N -1.951 106.986 108.800 0.229 0.000 2.623 155 G HA2 0.372 4.335 3.960 0.005 0.000 0.290 155 G HA3 0.372 4.335 3.960 0.005 0.000 0.290 155 G C -2.522 172.501 174.900 0.205 0.000 1.437 155 G CA -0.573 44.612 45.100 0.142 0.000 0.798 155 G HN 0.044 nan 8.290 nan 0.000 0.488 156 Y N 0.352 120.672 120.300 0.033 0.000 2.409 156 Y HA 0.828 5.381 4.550 0.005 0.000 0.343 156 Y C -0.593 175.315 175.900 0.013 0.000 0.973 156 Y CA -1.350 56.770 58.100 0.035 0.000 1.064 156 Y CB 2.398 40.884 38.460 0.044 0.000 1.207 156 Y HN 0.685 nan 8.280 nan 0.000 0.452 157 M N 4.442 123.628 119.600 -0.690 0.000 2.484 157 M HA 0.458 4.941 4.480 0.005 0.000 0.289 157 M C -1.925 173.923 176.300 -0.753 0.000 1.206 157 M CA -0.390 54.569 55.300 -0.568 0.000 0.892 157 M CB 2.272 34.691 32.600 -0.301 0.000 1.712 157 M HN 0.710 nan 8.290 nan 0.000 0.462 158 E N 2.226 122.129 120.200 -0.495 0.000 2.227 158 E HA 0.768 5.121 4.350 0.005 0.000 0.268 158 E C -1.277 175.191 176.600 -0.221 0.000 0.907 158 E CA -0.809 55.378 56.400 -0.357 0.000 0.786 158 E CB 1.921 31.500 29.700 -0.202 0.000 1.191 158 E HN 0.924 nan 8.360 nan 0.000 0.411 159 C N -0.489 118.697 119.300 -0.191 0.000 3.318 159 C HA 0.804 5.266 4.460 0.005 0.000 0.322 159 C C -0.711 174.218 174.990 -0.102 0.000 1.398 159 C CA -0.897 58.047 59.018 -0.122 0.000 1.339 159 C CB 1.349 29.026 27.740 -0.106 0.000 1.668 159 C HN 0.610 nan 8.230 nan 0.000 0.462 160 S N 0.150 115.806 115.700 -0.073 0.000 2.756 160 S HA 0.630 5.103 4.470 0.005 0.000 0.303 160 S C 0.712 175.273 174.600 -0.065 0.000 1.135 160 S CA 0.318 58.467 58.200 -0.084 0.000 1.066 160 S CB 1.219 64.359 63.200 -0.101 0.000 1.008 160 S HN 1.986 nan 8.310 nan 0.000 0.482 161 A N 5.158 127.960 122.820 -0.030 0.000 1.933 161 A HA -0.057 4.266 4.320 0.005 0.000 0.218 161 A C 2.007 179.529 177.584 -0.103 0.000 1.175 161 A CA 1.802 53.882 52.037 0.071 0.000 0.628 161 A CB -0.544 18.604 19.000 0.246 0.000 0.814 161 A HN 0.838 nan 8.150 nan 0.000 0.444 162 K N -0.529 119.557 120.400 -0.523 0.000 2.057 162 K HA -0.154 4.169 4.320 0.005 0.000 0.207 162 K C 1.860 178.188 176.600 -0.454 0.000 1.049 162 K CA 2.001 57.656 56.287 -1.053 0.000 0.931 162 K CB -0.201 31.746 32.500 -0.922 0.000 0.714 162 K HN 0.627 nan 8.250 nan 0.000 0.440 163 T N -2.849 111.560 114.554 -0.242 0.000 3.040 163 T HA 0.241 4.593 4.350 0.005 0.000 0.250 163 T C 0.487 175.149 174.700 -0.063 0.000 1.058 163 T CA 0.065 62.089 62.100 -0.128 0.000 0.988 163 T CB 0.145 68.954 68.868 -0.098 0.000 0.993 163 T HN 0.288 nan 8.240 nan 0.000 0.519 164 K N -0.001 120.371 120.400 -0.047 0.000 3.587 164 K HA -0.166 4.157 4.320 0.005 0.000 0.294 164 K C -0.253 176.353 176.600 0.009 0.000 1.279 164 K CA 1.055 57.347 56.287 0.008 0.000 1.004 164 K CB -1.829 30.685 32.500 0.023 0.000 1.276 164 K HN 0.525 nan 8.250 nan 0.000 0.459 165 D N 0.886 121.275 120.400 -0.018 0.000 2.570 165 D HA 0.140 4.783 4.640 0.005 0.000 0.243 165 D C 1.281 177.572 176.300 -0.015 0.000 1.171 165 D CA 2.320 56.310 54.000 -0.017 0.000 0.879 165 D CB 0.120 40.900 40.800 -0.033 0.000 1.143 165 D HN 0.444 nan 8.370 nan 0.000 0.511 166 G N 2.226 111.025 108.800 -0.003 0.000 2.179 166 G HA2 -0.325 3.638 3.960 0.005 0.000 0.260 166 G HA3 -0.325 3.638 3.960 0.005 0.000 0.260 166 G C 1.257 176.162 174.900 0.010 0.000 0.977 166 G CA 0.306 45.397 45.100 -0.016 0.000 0.641 166 G HN 0.523 nan 8.290 nan 0.000 0.533 167 V N 1.059 121.012 119.914 0.064 0.000 2.307 167 V HA -0.127 3.996 4.120 0.005 0.000 0.245 167 V C 2.815 179.053 176.094 0.241 0.000 1.045 167 V CA 2.746 65.142 62.300 0.159 0.000 1.024 167 V CB -0.455 31.483 31.823 0.192 0.000 0.651 167 V HN 0.549 nan 8.190 nan 0.000 0.449 168 R N 0.085 120.706 120.500 0.203 0.000 2.081 168 R HA -0.217 4.126 4.340 0.005 0.000 0.235 168 R C 2.251 178.644 176.300 0.155 0.000 1.131 168 R CA 1.990 58.233 56.100 0.237 0.000 0.960 168 R CB -0.139 30.267 30.300 0.177 0.000 0.856 168 R HN 0.530 nan 8.270 nan 0.000 0.436 169 E N -0.160 120.086 120.200 0.076 0.000 2.153 169 E HA -0.125 4.228 4.350 0.005 0.000 0.194 169 E C 1.913 178.485 176.600 -0.048 0.000 0.988 169 E CA 1.082 57.494 56.400 0.019 0.000 0.811 169 E CB -0.053 29.645 29.700 -0.003 0.000 0.746 169 E HN 0.109 nan 8.360 nan 0.000 0.466 170 V N 0.106 119.958 119.914 -0.104 0.000 2.261 170 V HA -0.249 3.874 4.120 0.005 0.000 0.246 170 V C 1.735 177.564 176.094 -0.441 0.000 1.047 170 V CA 1.786 63.899 62.300 -0.312 0.000 1.015 170 V CB -0.451 31.089 31.823 -0.472 0.000 0.642 170 V HN 0.238 nan 8.190 nan 0.000 0.446 171 F N 0.151 119.916 119.950 -0.309 0.000 2.293 171 F HA -0.016 4.514 4.527 0.004 0.000 0.297 171 F C 2.391 178.071 175.800 -0.200 0.000 1.089 171 F CA 1.051 58.794 58.000 -0.429 0.000 1.377 171 F CB -0.382 37.955 39.000 -1.105 0.000 1.051 171 F HN 0.177 nan 8.300 nan 0.000 0.511 172 E N 0.048 120.279 120.200 0.051 0.000 2.077 172 E HA -0.272 4.081 4.350 0.005 0.000 0.193 172 E C 2.199 178.804 176.600 0.008 0.000 0.989 172 E CA 1.434 57.867 56.400 0.055 0.000 0.800 172 E CB -0.280 29.465 29.700 0.075 0.000 0.746 172 E HN 0.413 nan 8.360 nan 0.000 0.452 173 M N 0.639 120.224 119.600 -0.024 0.000 2.117 173 M HA -0.150 4.333 4.480 0.005 0.000 0.262 173 M C 2.326 178.574 176.300 -0.088 0.000 1.065 173 M CA 1.583 56.884 55.300 0.002 0.000 1.114 173 M CB -0.061 32.547 32.600 0.014 0.000 1.361 173 M HN 0.141 nan 8.290 nan 0.000 0.408 174 A N -0.172 122.547 122.820 -0.167 0.000 1.908 174 A HA -0.182 4.141 4.320 0.005 0.000 0.218 174 A C 2.052 179.535 177.584 -0.169 0.000 1.181 174 A CA 2.442 54.351 52.037 -0.214 0.000 0.627 174 A CB -1.356 17.482 19.000 -0.269 0.000 0.818 174 A HN 0.586 nan 8.150 nan 0.000 0.445 175 T N -0.337 114.167 114.554 -0.083 0.000 2.746 175 T HA -0.137 4.216 4.350 0.005 0.000 0.267 175 T C 2.033 176.687 174.700 -0.075 0.000 1.039 175 T CA 1.437 63.515 62.100 -0.037 0.000 1.142 175 T CB -0.257 68.634 68.868 0.039 0.000 0.866 175 T HN 0.510 nan 8.240 nan 0.000 0.444 176 R N 1.084 121.540 120.500 -0.074 0.000 2.091 176 R HA -0.027 4.316 4.340 0.005 0.000 0.238 176 R C 2.846 179.009 176.300 -0.228 0.000 1.136 176 R CA 1.406 57.472 56.100 -0.056 0.000 0.959 176 R CB -0.575 29.766 30.300 0.067 0.000 0.856 176 R HN 0.385 nan 8.270 nan 0.000 0.437 177 A N 1.257 123.732 122.820 -0.574 0.000 1.933 177 A HA -0.096 4.226 4.320 0.005 0.000 0.218 177 A C 2.353 179.654 177.584 -0.470 0.000 1.175 177 A CA 1.684 53.072 52.037 -1.081 0.000 0.628 177 A CB -0.516 17.672 19.000 -1.354 0.000 0.814 177 A HN 0.407 nan 8.150 nan 0.000 0.444 178 A N -0.652 122.000 122.820 -0.279 0.000 2.014 178 A HA 0.119 4.442 4.320 0.005 0.000 0.218 178 A C 2.057 179.586 177.584 -0.091 0.000 1.163 178 A CA 1.249 53.197 52.037 -0.148 0.000 0.652 178 A CB -0.434 18.512 19.000 -0.089 0.000 0.808 178 A HN 0.460 nan 8.150 nan 0.000 0.449 179 L N -0.781 120.393 121.223 -0.080 0.000 2.270 179 L HA -0.137 4.206 4.340 0.005 0.000 0.210 179 L C 2.724 179.583 176.870 -0.020 0.000 1.104 179 L CA 1.254 56.075 54.840 -0.032 0.000 0.804 179 L CB -0.420 41.633 42.059 -0.010 0.000 0.937 179 L HN 0.637 nan 8.230 nan 0.000 0.450 180 Q N 1.475 121.256 119.800 -0.032 0.000 2.096 180 Q HA -0.147 4.196 4.340 0.005 0.000 0.204 180 Q C 1.179 177.188 176.000 0.016 0.000 0.982 180 Q CA 1.172 56.987 55.803 0.021 0.000 0.850 180 Q CB -0.047 28.737 28.738 0.077 0.000 0.901 180 Q HN 0.361 nan 8.270 nan 0.000 0.422 181 A N 0.000 122.813 122.820 -0.011 0.000 2.254 181 A HA 0.000 4.323 4.320 0.005 0.000 0.244 181 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 181 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486