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 1vjl_1_B DATA FIRST_RESID 0 DATA SEQUENCE HXRKAWVKTL ALDRVSNTPV VILGIEGTNR VLPIWIGACE GHALALAXEK DATA SEQUENCE XEFPRPLTHD LLLSVLESLE ARVDKVIIHS LKDNTFYATL VIRDLTYXXX DATA SEQUENCE XXEEAALIDI DSRPSDAIIL AVKTGAPIFV SDNLVEKHSI EL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.360 175.328 0.054 0.000 0.993 0 H CA 0.000 56.064 56.048 0.026 0.000 1.023 0 H CB 0.000 29.772 29.762 0.016 0.000 1.292 3 K N 1.115 121.626 120.400 0.184 0.000 2.355 3 K HA 0.581 4.895 4.320 -0.009 0.000 0.270 3 K C -0.539 176.070 176.600 0.014 0.000 1.003 3 K CA 0.156 56.365 56.287 -0.129 0.000 0.957 3 K CB 0.766 33.174 32.500 -0.153 0.000 0.939 3 K HN 0.720 nan 8.250 nan 0.000 0.482 4 A N 3.176 125.971 122.820 -0.041 0.000 2.569 4 A HA 0.748 5.063 4.320 -0.009 0.000 0.290 4 A C -2.015 175.688 177.584 0.198 0.000 1.136 4 A CA -0.806 51.279 52.037 0.081 0.000 0.710 4 A CB 0.668 19.627 19.000 -0.069 0.000 1.303 4 A HN 0.928 nan 8.150 nan 0.000 0.413 5 W N -0.909 120.320 121.300 -0.118 0.000 3.074 5 W HA 0.631 5.287 4.660 -0.007 0.000 0.332 5 W C -1.862 174.598 176.519 -0.098 0.000 1.253 5 W CA -1.096 56.183 57.345 -0.111 0.000 1.180 5 W CB 0.699 30.099 29.460 -0.099 0.000 1.445 5 W HN 0.467 nan 8.180 nan 0.000 0.573 6 V N 3.650 123.520 119.914 -0.073 0.000 2.415 6 V HA 0.055 4.170 4.120 -0.009 0.000 0.267 6 V C 0.956 176.945 176.094 -0.174 0.000 1.042 6 V CA 0.029 62.221 62.300 -0.181 0.000 1.000 6 V CB 0.636 32.411 31.823 -0.079 0.000 1.015 6 V HN 0.776 nan 8.190 nan 0.000 0.478 7 K N 2.508 122.683 120.400 -0.375 0.000 2.044 7 K HA 0.076 4.391 4.320 -0.009 0.000 0.204 7 K C 0.629 177.180 176.600 -0.081 0.000 1.045 7 K CA 1.308 57.475 56.287 -0.201 0.000 0.951 7 K CB 0.249 32.569 32.500 -0.300 0.000 0.738 7 K HN 0.862 nan 8.250 nan 0.000 0.443 8 T N -1.167 113.306 114.554 -0.135 0.000 2.816 8 T HA 0.430 4.775 4.350 -0.009 0.000 0.299 8 T C -1.580 173.040 174.700 -0.133 0.000 1.230 8 T CA -0.944 61.094 62.100 -0.104 0.000 1.007 8 T CB 1.701 70.512 68.868 -0.094 0.000 1.289 8 T HN -0.065 nan 8.240 nan 0.000 0.508 9 L N 1.740 122.898 121.223 -0.109 0.000 2.345 9 L HA 0.838 5.173 4.340 -0.009 0.000 0.274 9 L C -0.099 176.705 176.870 -0.109 0.000 0.999 9 L CA -0.560 54.208 54.840 -0.120 0.000 0.849 9 L CB 0.194 42.198 42.059 -0.091 0.000 1.220 9 L HN 1.115 nan 8.230 nan 0.000 0.422 10 A N 4.227 126.959 122.820 -0.146 0.000 2.256 10 A HA 0.781 5.096 4.320 -0.009 0.000 0.318 10 A C -1.199 176.312 177.584 -0.122 0.000 1.103 10 A CA -0.608 51.352 52.037 -0.130 0.000 0.860 10 A CB 1.036 19.940 19.000 -0.159 0.000 1.182 10 A HN 0.705 nan 8.150 nan 0.000 0.501 11 L N 0.284 121.459 121.223 -0.081 0.000 2.341 11 L HA 0.461 4.796 4.340 -0.009 0.000 0.278 11 L C -0.777 176.075 176.870 -0.031 0.000 1.005 11 L CA -0.332 54.478 54.840 -0.050 0.000 0.818 11 L CB 1.723 43.773 42.059 -0.014 0.000 1.259 11 L HN 0.665 nan 8.230 nan 0.000 0.418 12 D N 3.826 124.229 120.400 0.006 0.000 2.422 12 D HA 0.144 4.778 4.640 -0.009 0.000 0.227 12 D C 0.824 177.183 176.300 0.099 0.000 1.190 12 D CA 0.030 54.093 54.000 0.105 0.000 0.905 12 D CB 0.627 41.618 40.800 0.319 0.000 1.034 12 D HN 0.543 nan 8.370 nan 0.000 0.507 13 R N 2.140 122.680 120.500 0.067 0.000 2.316 13 R HA -0.004 4.331 4.340 -0.009 0.000 0.202 13 R C 1.657 177.991 176.300 0.057 0.000 1.029 13 R CA 0.289 56.419 56.100 0.051 0.000 1.018 13 R CB 0.348 30.668 30.300 0.034 0.000 0.888 13 R HN 0.305 nan 8.270 nan 0.000 0.471 14 V N -0.079 119.882 119.914 0.077 0.000 2.331 14 V HA -0.137 3.978 4.120 -0.009 0.000 0.242 14 V C 2.007 178.141 176.094 0.066 0.000 1.034 14 V CA 1.982 64.321 62.300 0.066 0.000 1.027 14 V CB -0.113 31.750 31.823 0.067 0.000 0.667 14 V HN 0.354 nan 8.190 nan 0.000 0.457 15 S N -0.743 115.017 115.700 0.100 0.000 2.593 15 S HA 0.023 4.488 4.470 -0.009 0.000 0.217 15 S C 1.050 175.702 174.600 0.086 0.000 0.966 15 S CA 0.127 58.379 58.200 0.087 0.000 0.914 15 S CB -0.765 62.501 63.200 0.109 0.000 0.776 15 S HN 0.603 nan 8.310 nan 0.000 0.523 16 N N 1.155 119.903 118.700 0.080 0.000 2.708 16 N HA -0.151 4.583 4.740 -0.009 0.000 0.251 16 N C -0.888 174.667 175.510 0.074 0.000 1.017 16 N CA 1.194 54.282 53.050 0.064 0.000 0.742 16 N CB -1.211 37.302 38.487 0.042 0.000 0.943 16 N HN 0.558 nan 8.380 nan 0.000 0.539 17 T N 0.226 114.848 114.554 0.113 0.000 2.893 17 T HA 0.506 4.850 4.350 -0.009 0.000 0.291 17 T C -2.588 172.151 174.700 0.065 0.000 1.028 17 T CA -1.353 60.818 62.100 0.118 0.000 0.995 17 T CB 1.946 70.929 68.868 0.192 0.000 1.051 17 T HN -0.060 nan 8.240 nan 0.000 0.470 18 P HA 0.310 nan 4.420 nan 0.000 0.268 18 P C -1.295 175.894 177.300 -0.185 0.000 1.205 18 P CA -0.253 62.810 63.100 -0.061 0.000 0.771 18 P CB 0.507 32.190 31.700 -0.028 0.000 0.858 19 V N 3.982 123.707 119.914 -0.315 0.000 2.447 19 V HA 0.143 4.258 4.120 -0.009 0.000 0.292 19 V C 0.000 175.862 176.094 -0.387 0.000 1.021 19 V CA -0.809 61.151 62.300 -0.566 0.000 0.850 19 V CB 2.059 33.325 31.823 -0.928 0.000 1.005 19 V HN 0.230 nan 8.190 nan 0.000 0.426 20 V N 5.899 125.617 119.914 -0.327 0.000 2.521 20 V HA 0.301 4.416 4.120 -0.009 0.000 0.286 20 V C 0.185 176.091 176.094 -0.314 0.000 1.034 20 V CA -0.103 62.035 62.300 -0.270 0.000 1.045 20 V CB 0.995 32.683 31.823 -0.226 0.000 0.974 20 V HN 0.572 nan 8.190 nan 0.000 0.480 21 I N 6.331 126.729 120.570 -0.285 0.000 2.359 21 I HA 0.356 4.521 4.170 -0.009 0.000 0.284 21 I C -0.118 175.791 176.117 -0.346 0.000 1.018 21 I CA -0.227 60.895 61.300 -0.296 0.000 1.173 21 I CB 1.238 39.087 38.000 -0.253 0.000 1.326 21 I HN 0.451 nan 8.210 nan 0.000 0.462 22 L N 5.423 126.427 121.223 -0.365 0.000 2.290 22 L HA 0.422 4.757 4.340 -0.009 0.000 0.284 22 L C 1.101 177.599 176.870 -0.621 0.000 1.078 22 L CA -0.370 54.192 54.840 -0.463 0.000 0.815 22 L CB 1.114 42.967 42.059 -0.342 0.000 1.162 22 L HN 0.617 nan 8.230 nan 0.000 0.435 23 G N 4.356 112.453 108.800 -1.171 0.000 2.467 23 G HA2 0.422 4.377 3.960 -0.009 0.000 0.257 23 G HA3 0.422 4.377 3.960 -0.009 0.000 0.257 23 G C -0.295 174.058 174.900 -0.913 0.000 1.227 23 G CA -0.506 43.679 45.100 -1.525 0.000 0.835 23 G HN 0.344 nan 8.290 nan 0.000 0.556 24 I N 1.492 121.853 120.570 -0.348 0.000 2.355 24 I HA 0.230 4.395 4.170 -0.009 0.000 0.288 24 I C 0.475 176.734 176.117 0.238 0.000 0.999 24 I CA -0.968 60.327 61.300 -0.009 0.000 1.163 24 I CB 1.222 39.221 38.000 -0.002 0.000 1.316 24 I HN 0.538 nan 8.210 nan 0.000 0.454 25 E N 4.121 124.538 120.200 0.360 0.000 2.366 25 E HA 0.357 4.701 4.350 -0.009 0.000 0.266 25 E C 0.870 177.566 176.600 0.160 0.000 1.015 25 E CA 0.493 57.068 56.400 0.293 0.000 0.906 25 E CB 0.649 30.459 29.700 0.183 0.000 0.979 25 E HN 0.933 nan 8.360 nan 0.000 0.443 26 G N 2.807 111.683 108.800 0.127 0.000 2.168 26 G HA2 -0.216 3.739 3.960 -0.009 0.000 0.197 26 G HA3 -0.216 3.739 3.960 -0.009 0.000 0.197 26 G C 0.184 175.134 174.900 0.082 0.000 0.997 26 G CA 0.107 45.260 45.100 0.088 0.000 0.658 26 G HN 0.718 nan 8.290 nan 0.000 0.513 27 T N -3.256 111.358 114.554 0.100 0.000 2.792 27 T HA 0.607 4.952 4.350 -0.009 0.000 0.303 27 T C -0.027 174.724 174.700 0.085 0.000 1.310 27 T CA -0.153 61.993 62.100 0.077 0.000 1.007 27 T CB 1.548 70.454 68.868 0.064 0.000 1.335 27 T HN -0.091 nan 8.240 nan 0.000 0.504 28 N N 0.117 118.852 118.700 0.059 0.000 2.235 28 N HA 0.210 4.945 4.740 -0.009 0.000 0.209 28 N C 0.081 175.606 175.510 0.025 0.000 1.122 28 N CA -0.181 52.900 53.050 0.052 0.000 0.845 28 N CB 0.257 38.769 38.487 0.042 0.000 1.004 28 N HN 0.437 nan 8.380 nan 0.000 0.499 29 R N 0.312 120.822 120.500 0.016 0.000 2.596 29 R HA 0.580 4.914 4.340 -0.009 0.000 0.267 29 R C 0.056 176.322 176.300 -0.056 0.000 1.026 29 R CA -0.743 55.352 56.100 -0.008 0.000 1.087 29 R CB 1.617 31.922 30.300 0.008 0.000 1.132 29 R HN -0.142 nan 8.270 nan 0.000 0.531 30 V N -1.005 118.864 119.914 -0.075 0.000 2.962 30 V HA 0.596 4.711 4.120 -0.009 0.000 0.313 30 V C -1.100 174.933 176.094 -0.101 0.000 1.099 30 V CA -1.208 61.002 62.300 -0.149 0.000 0.971 30 V CB 1.949 33.669 31.823 -0.171 0.000 1.028 30 V HN 0.569 nan 8.190 nan 0.000 0.430 31 L N 5.131 126.267 121.223 -0.145 0.000 2.319 31 L HA 0.782 5.116 4.340 -0.009 0.000 0.281 31 L C -2.611 174.152 176.870 -0.179 0.000 1.005 31 L CA -1.828 52.950 54.840 -0.104 0.000 0.828 31 L CB 1.963 43.952 42.059 -0.117 0.000 1.227 31 L HN 0.655 nan 8.230 nan 0.000 0.415 32 P HA 0.336 nan 4.420 nan 0.000 0.286 32 P C -1.054 176.151 177.300 -0.158 0.000 1.269 32 P CA -0.055 62.912 63.100 -0.221 0.000 0.787 32 P CB 1.235 32.806 31.700 -0.216 0.000 0.920 33 I N 3.089 123.492 120.570 -0.278 0.000 2.447 33 I HA 0.324 4.489 4.170 -0.009 0.000 0.287 33 I C 0.208 176.292 176.117 -0.055 0.000 1.023 33 I CA -0.725 60.502 61.300 -0.121 0.000 1.083 33 I CB 1.879 39.681 38.000 -0.329 0.000 1.245 33 I HN 0.219 nan 8.210 nan 0.000 0.434 34 W N 7.609 128.920 121.300 0.017 0.000 2.287 34 W HA 0.511 5.161 4.660 -0.017 0.000 0.313 34 W C -0.002 176.522 176.519 0.009 0.000 1.267 34 W CA -0.292 57.061 57.345 0.014 0.000 1.201 34 W CB 1.391 30.871 29.460 0.033 0.000 1.196 34 W HN 0.390 nan 8.180 nan 0.000 0.536 35 I N 0.061 120.719 120.570 0.147 0.000 3.145 35 I HA 0.840 5.005 4.170 -0.009 0.000 0.313 35 I C 0.416 176.586 176.117 0.089 0.000 1.122 35 I CA -1.052 60.302 61.300 0.089 0.000 0.987 35 I CB 1.326 39.340 38.000 0.023 0.000 1.236 35 I HN 0.364 nan 8.210 nan 0.000 0.453 36 G N 0.711 109.552 108.800 0.068 0.000 2.651 36 G HA2 0.426 4.380 3.960 -0.009 0.000 0.260 36 G HA3 0.426 4.380 3.960 -0.009 0.000 0.260 36 G C 0.799 175.733 174.900 0.055 0.000 1.216 36 G CA -0.105 45.032 45.100 0.061 0.000 0.913 36 G HN 1.029 nan 8.290 nan 0.000 0.535 37 A N -0.873 121.976 122.820 0.048 0.000 1.902 37 A HA -0.096 4.219 4.320 -0.009 0.000 0.217 37 A C 2.493 180.113 177.584 0.061 0.000 1.181 37 A CA 2.011 54.075 52.037 0.045 0.000 0.623 37 A CB -0.852 18.162 19.000 0.024 0.000 0.818 37 A HN 0.607 nan 8.150 nan 0.000 0.443 38 C N -0.899 118.434 119.300 0.055 0.000 2.435 38 C HA -0.009 4.446 4.460 -0.009 0.000 0.279 38 C C 2.692 177.752 174.990 0.117 0.000 1.321 38 C CA 1.150 60.215 59.018 0.079 0.000 1.752 38 C CB -1.091 26.681 27.740 0.053 0.000 1.959 38 C HN 0.667 nan 8.230 nan 0.000 0.500 39 E N 0.927 121.179 120.200 0.088 0.000 2.047 39 E HA -0.035 4.310 4.350 -0.009 0.000 0.191 39 E C 2.374 179.006 176.600 0.054 0.000 0.987 39 E CA 1.508 57.956 56.400 0.080 0.000 0.799 39 E CB -0.739 28.995 29.700 0.056 0.000 0.752 39 E HN 0.615 nan 8.360 nan 0.000 0.449 40 G N -0.265 108.566 108.800 0.053 0.000 2.422 40 G HA2 -0.341 3.614 3.960 -0.009 0.000 0.218 40 G HA3 -0.341 3.614 3.960 -0.009 0.000 0.218 40 G C 1.514 176.453 174.900 0.065 0.000 1.146 40 G CA 1.297 46.417 45.100 0.033 0.000 0.769 40 G HN 0.328 nan 8.290 nan 0.000 0.547 41 H N 1.012 120.087 119.070 0.008 0.000 2.326 41 H HA 0.173 4.731 4.556 0.004 0.000 0.301 41 H C 2.701 178.046 175.328 0.029 0.000 1.081 41 H CA 1.776 57.835 56.048 0.019 0.000 1.334 41 H CB -0.271 29.504 29.762 0.022 0.000 1.385 41 H HN 0.270 nan 8.280 nan 0.000 0.504 42 A N 0.385 123.243 122.820 0.063 0.000 1.902 42 A HA -0.125 4.189 4.320 -0.009 0.000 0.217 42 A C 2.374 179.907 177.584 -0.085 0.000 1.181 42 A CA 1.633 53.673 52.037 0.004 0.000 0.623 42 A CB -0.898 18.169 19.000 0.111 0.000 0.818 42 A HN 0.466 nan 8.150 nan 0.000 0.443 43 L N -0.275 120.895 121.223 -0.088 0.000 2.027 43 L HA -0.007 4.327 4.340 -0.009 0.000 0.206 43 L C 2.702 179.516 176.870 -0.093 0.000 1.074 43 L CA 2.130 56.906 54.840 -0.107 0.000 0.745 43 L CB -0.904 41.098 42.059 -0.096 0.000 0.898 43 L HN 0.341 nan 8.230 nan 0.000 0.433 44 A N -0.484 122.283 122.820 -0.089 0.000 1.917 44 A HA -0.218 4.097 4.320 -0.009 0.000 0.219 44 A C 2.281 179.802 177.584 -0.105 0.000 1.182 44 A CA 2.254 54.238 52.037 -0.089 0.000 0.633 44 A CB -0.927 18.029 19.000 -0.072 0.000 0.819 44 A HN 0.525 nan 8.150 nan 0.000 0.448 45 L N -0.987 120.151 121.223 -0.141 0.000 2.072 45 L HA 0.016 4.351 4.340 -0.009 0.000 0.205 45 L C 2.064 178.911 176.870 -0.038 0.000 1.079 45 L CA 0.305 55.103 54.840 -0.071 0.000 0.752 45 L CB -0.831 41.223 42.059 -0.010 0.000 0.906 45 L HN 0.462 nan 8.230 nan 0.000 0.436 52 F N 2.524 122.475 119.950 0.001 0.000 2.532 52 F HA 0.438 4.962 4.527 -0.006 0.000 0.321 52 F C -1.026 174.778 175.800 0.007 0.000 1.089 52 F CA -1.912 56.091 58.000 0.005 0.000 0.926 52 F CB 1.151 40.156 39.000 0.008 0.000 1.168 52 F HN 0.216 nan 8.300 nan 0.000 0.459 53 P HA 0.031 nan 4.420 nan 0.000 0.233 53 P C -0.106 177.253 177.300 0.098 0.000 1.167 53 P CA 0.797 63.976 63.100 0.131 0.000 0.770 53 P CB 0.597 32.358 31.700 0.103 0.000 0.837 54 R N 0.664 121.225 120.500 0.103 0.000 2.686 54 R HA 0.440 4.775 4.340 -0.009 0.000 0.283 54 R C -2.707 173.624 176.300 0.053 0.000 0.978 54 R CA -2.371 53.758 56.100 0.048 0.000 0.897 54 R CB 0.836 31.138 30.300 0.003 0.000 1.192 54 R HN 0.023 nan 8.270 nan 0.000 0.457 55 P HA 0.213 nan 4.420 nan 0.000 0.276 55 P C -0.067 177.248 177.300 0.024 0.000 1.243 55 P CA -0.171 62.958 63.100 0.048 0.000 0.768 55 P CB 0.762 32.483 31.700 0.035 0.000 0.856 56 L N 2.190 123.438 121.223 0.042 0.000 2.543 56 L HA 0.178 4.513 4.340 -0.009 0.000 0.231 56 L C 2.102 178.986 176.870 0.023 0.000 1.194 56 L CA -0.452 54.402 54.840 0.023 0.000 0.823 56 L CB -0.448 41.640 42.059 0.047 0.000 1.374 56 L HN 0.309 nan 8.230 nan 0.000 0.507 57 T N -2.043 112.505 114.554 -0.010 0.000 2.746 57 T HA -0.168 4.177 4.350 -0.009 0.000 0.267 57 T C 1.713 176.328 174.700 -0.143 0.000 1.039 57 T CA 1.668 63.703 62.100 -0.107 0.000 1.142 57 T CB -0.339 68.405 68.868 -0.206 0.000 0.866 57 T HN 0.508 nan 8.240 nan 0.000 0.444 58 H N 0.997 120.079 119.070 0.020 0.000 2.428 58 H HA 0.029 4.578 4.556 -0.012 0.000 0.296 58 H C 2.183 177.526 175.328 0.025 0.000 1.062 58 H CA 1.088 57.149 56.048 0.022 0.000 1.350 58 H CB -0.099 29.676 29.762 0.022 0.000 1.403 58 H HN 0.279 nan 8.280 nan 0.000 0.533 59 D N 0.343 120.825 120.400 0.136 0.000 2.144 59 D HA -0.130 4.504 4.640 -0.009 0.000 0.199 59 D C 2.132 178.464 176.300 0.054 0.000 0.984 59 D CA 0.746 54.799 54.000 0.088 0.000 0.834 59 D CB -0.196 40.653 40.800 0.082 0.000 0.955 59 D HN 0.253 nan 8.370 nan 0.000 0.465 60 L N 0.852 122.093 121.223 0.030 0.000 2.109 60 L HA -0.022 4.312 4.340 -0.009 0.000 0.207 60 L C 2.234 179.110 176.870 0.011 0.000 1.086 60 L CA 1.010 55.858 54.840 0.012 0.000 0.760 60 L CB -0.477 41.579 42.059 -0.006 0.000 0.910 60 L HN -0.026 nan 8.230 nan 0.000 0.437 61 L N -1.028 120.198 121.223 0.005 0.000 2.013 61 L HA -0.271 4.063 4.340 -0.009 0.000 0.212 61 L C 2.381 179.273 176.870 0.036 0.000 1.073 61 L CA 1.755 56.604 54.840 0.016 0.000 0.753 61 L CB -0.225 41.844 42.059 0.016 0.000 0.890 61 L HN 0.328 nan 8.230 nan 0.000 0.432 62 L N -1.293 119.960 121.223 0.050 0.000 2.141 62 L HA -0.164 4.171 4.340 -0.009 0.000 0.209 62 L C 2.533 179.425 176.870 0.036 0.000 1.094 62 L CA 1.075 55.944 54.840 0.049 0.000 0.763 62 L CB -0.428 41.664 42.059 0.056 0.000 0.908 62 L HN 0.235 nan 8.230 nan 0.000 0.437 63 S N -0.574 115.145 115.700 0.032 0.000 2.383 63 S HA -0.119 4.346 4.470 -0.009 0.000 0.227 63 S C 2.066 176.679 174.600 0.021 0.000 1.026 63 S CA 0.903 59.118 58.200 0.025 0.000 0.981 63 S CB -0.230 62.984 63.200 0.023 0.000 0.818 63 S HN 0.142 nan 8.310 nan 0.000 0.472 64 V N 2.485 122.411 119.914 0.020 0.000 2.261 64 V HA -0.177 3.938 4.120 -0.009 0.000 0.246 64 V C 2.269 178.376 176.094 0.021 0.000 1.047 64 V CA 1.580 63.890 62.300 0.017 0.000 1.015 64 V CB -0.785 31.046 31.823 0.014 0.000 0.642 64 V HN 0.413 nan 8.190 nan 0.000 0.446 65 L N -0.166 121.072 121.223 0.026 0.000 2.013 65 L HA -0.294 4.041 4.340 -0.009 0.000 0.212 65 L C 2.630 179.516 176.870 0.026 0.000 1.073 65 L CA 2.368 57.225 54.840 0.029 0.000 0.753 65 L CB -0.585 41.495 42.059 0.035 0.000 0.890 65 L HN 0.474 nan 8.230 nan 0.000 0.432 66 E N -0.099 120.116 120.200 0.025 0.000 2.110 66 E HA -0.232 4.112 4.350 -0.009 0.000 0.193 66 E C 2.221 178.832 176.600 0.018 0.000 0.988 66 E CA 1.467 57.879 56.400 0.021 0.000 0.804 66 E CB 0.058 29.770 29.700 0.020 0.000 0.745 66 E HN 0.524 nan 8.360 nan 0.000 0.458 67 S N 0.107 115.818 115.700 0.018 0.000 2.428 67 S HA -0.050 4.415 4.470 -0.009 0.000 0.230 67 S C 1.661 176.271 174.600 0.015 0.000 1.014 67 S CA 0.530 58.739 58.200 0.015 0.000 0.957 67 S CB -0.168 63.040 63.200 0.014 0.000 0.784 67 S HN 0.319 nan 8.310 nan 0.000 0.499 68 L N 1.273 122.507 121.223 0.018 0.000 2.728 68 L HA 0.341 4.676 4.340 -0.009 0.000 0.235 68 L C -0.127 176.756 176.870 0.022 0.000 1.197 68 L CA -0.118 54.733 54.840 0.020 0.000 0.992 68 L CB -0.834 41.238 42.059 0.021 0.000 1.263 68 L HN 0.284 nan 8.230 nan 0.000 0.484 69 E N 0.664 120.876 120.200 0.021 0.000 2.222 69 E HA -0.206 4.139 4.350 -0.009 0.000 0.189 69 E C -0.013 176.605 176.600 0.029 0.000 1.415 69 E CA 0.328 56.742 56.400 0.022 0.000 0.689 69 E CB -0.777 28.935 29.700 0.020 0.000 1.107 69 E HN 0.572 nan 8.360 nan 0.000 0.350 70 A N 1.511 124.349 122.820 0.030 0.000 2.583 70 A HA 0.888 5.202 4.320 -0.009 0.000 0.289 70 A C -0.490 177.115 177.584 0.036 0.000 1.151 70 A CA -0.478 51.581 52.037 0.036 0.000 0.695 70 A CB 1.768 20.790 19.000 0.037 0.000 1.290 70 A HN 0.329 nan 8.150 nan 0.000 0.419 71 R N -0.698 119.827 120.500 0.042 0.000 2.716 71 R HA 0.635 4.970 4.340 -0.009 0.000 0.271 71 R C -1.794 174.536 176.300 0.050 0.000 1.028 71 R CA -0.801 55.324 56.100 0.043 0.000 0.883 71 R CB 0.808 31.131 30.300 0.039 0.000 1.250 71 R HN 0.479 nan 8.270 nan 0.000 0.465 72 V N 1.781 121.726 119.914 0.052 0.000 2.521 72 V HA -0.015 4.100 4.120 -0.009 0.000 0.286 72 V C 0.670 176.803 176.094 0.066 0.000 1.034 72 V CA 0.737 63.074 62.300 0.061 0.000 1.045 72 V CB 0.958 32.817 31.823 0.060 0.000 0.974 72 V HN 0.960 nan 8.190 nan 0.000 0.480 73 D N 3.150 123.596 120.400 0.077 0.000 2.259 73 D HA 0.136 4.771 4.640 -0.009 0.000 0.216 73 D C 0.667 177.038 176.300 0.119 0.000 0.961 73 D CA 0.725 54.777 54.000 0.087 0.000 0.878 73 D CB 0.426 41.274 40.800 0.080 0.000 1.009 73 D HN 0.760 nan 8.370 nan 0.000 0.490 74 K N -2.056 118.425 120.400 0.135 0.000 2.735 74 K HA 0.473 4.787 4.320 -0.009 0.000 0.295 74 K C -1.959 174.750 176.600 0.181 0.000 1.052 74 K CA -1.019 55.388 56.287 0.200 0.000 0.853 74 K CB 1.397 34.093 32.500 0.326 0.000 1.535 74 K HN -0.175 nan 8.250 nan 0.000 0.383 75 V N 1.595 121.641 119.914 0.220 0.000 2.709 75 V HA 0.537 4.652 4.120 -0.009 0.000 0.308 75 V C -1.082 175.163 176.094 0.250 0.000 1.062 75 V CA -0.727 61.680 62.300 0.178 0.000 0.901 75 V CB 1.749 33.635 31.823 0.105 0.000 1.003 75 V HN 0.624 nan 8.190 nan 0.000 0.425 76 I N 5.568 126.276 120.570 0.231 0.000 2.436 76 I HA 0.515 4.679 4.170 -0.009 0.000 0.289 76 I C -0.877 175.370 176.117 0.217 0.000 1.010 76 I CA -0.555 60.906 61.300 0.268 0.000 1.098 76 I CB 2.097 40.257 38.000 0.267 0.000 1.266 76 I HN 0.402 nan 8.210 nan 0.000 0.434 77 I N 5.884 126.546 120.570 0.153 0.000 2.306 77 I HA 0.148 4.313 4.170 -0.009 0.000 0.288 77 I C 0.735 176.926 176.117 0.124 0.000 1.036 77 I CA -0.014 61.320 61.300 0.057 0.000 1.221 77 I CB 0.385 38.371 38.000 -0.024 0.000 1.385 77 I HN 0.681 nan 8.210 nan 0.000 0.472 78 H N 1.638 120.813 119.070 0.176 0.000 2.927 78 H HA 0.461 5.012 4.556 -0.008 0.000 0.255 78 H C 0.175 175.594 175.328 0.152 0.000 0.974 78 H CA -0.282 55.849 56.048 0.138 0.000 1.199 78 H CB 0.439 30.251 29.762 0.083 0.000 1.447 78 H HN 0.351 nan 8.280 nan 0.000 0.467 79 S N 0.128 115.864 115.700 0.061 0.000 2.627 79 S HA 0.581 5.046 4.470 -0.009 0.000 0.283 79 S C -1.828 172.852 174.600 0.133 0.000 1.127 79 S CA -0.750 57.546 58.200 0.161 0.000 0.863 79 S CB 2.450 65.764 63.200 0.189 0.000 1.121 79 S HN 0.311 nan 8.310 nan 0.000 0.479 80 L N 1.456 122.686 121.223 0.011 0.000 2.528 80 L HA 0.785 5.119 4.340 -0.009 0.000 0.267 80 L C -0.896 175.902 176.870 -0.121 0.000 0.961 80 L CA 0.046 54.762 54.840 -0.208 0.000 0.866 80 L CB 0.887 42.557 42.059 -0.648 0.000 1.248 80 L HN 0.745 nan 8.230 nan 0.000 0.404 81 K N 2.279 122.668 120.400 -0.019 0.000 2.482 81 K HA 0.672 4.987 4.320 -0.009 0.000 0.251 81 K C -0.283 176.316 176.600 -0.001 0.000 0.936 81 K CA -0.021 56.256 56.287 -0.017 0.000 0.791 81 K CB 1.067 33.551 32.500 -0.027 0.000 1.213 81 K HN 0.649 nan 8.250 nan 0.000 0.428 82 D N 1.897 122.267 120.400 -0.049 0.000 2.705 82 D HA -0.198 4.437 4.640 -0.009 0.000 0.240 82 D C -0.022 176.230 176.300 -0.079 0.000 1.137 82 D CA 1.593 55.565 54.000 -0.046 0.000 0.677 82 D CB -1.521 39.274 40.800 -0.008 0.000 1.049 82 D HN 0.980 nan 8.370 nan 0.000 0.427 83 N N -1.470 117.141 118.700 -0.148 0.000 2.714 83 N HA -0.211 4.523 4.740 -0.009 0.000 0.250 83 N C -0.911 174.479 175.510 -0.201 0.000 1.117 83 N CA 1.340 54.272 53.050 -0.197 0.000 0.719 83 N CB -0.503 37.899 38.487 -0.142 0.000 1.081 83 N HN 0.277 nan 8.380 nan 0.000 0.557 84 T N 0.612 115.036 114.554 -0.217 0.000 2.881 84 T HA 0.430 4.775 4.350 -0.009 0.000 0.291 84 T C -0.398 174.157 174.700 -0.241 0.000 0.990 84 T CA -0.432 61.552 62.100 -0.193 0.000 0.976 84 T CB 0.857 69.625 68.868 -0.167 0.000 0.970 84 T HN 0.050 nan 8.240 nan 0.000 0.438 85 F N 2.229 122.106 119.950 -0.122 0.000 2.399 85 F HA 0.490 5.010 4.527 -0.012 0.000 0.342 85 F C -0.024 175.629 175.800 -0.245 0.000 1.106 85 F CA -0.532 57.416 58.000 -0.087 0.000 1.196 85 F CB 0.679 39.628 39.000 -0.085 0.000 1.163 85 F HN 0.478 nan 8.300 nan 0.000 0.547 86 Y N 1.566 121.829 120.300 -0.063 0.000 2.335 86 Y HA 0.641 5.188 4.550 -0.005 0.000 0.338 86 Y C 0.139 175.720 175.900 -0.531 0.000 0.977 86 Y CA -0.980 56.988 58.100 -0.221 0.000 1.114 86 Y CB 1.416 39.767 38.460 -0.180 0.000 1.182 86 Y HN 0.658 nan 8.280 nan 0.000 0.463 87 A N 1.772 124.522 122.820 -0.116 0.000 2.354 87 A HA 0.891 5.205 4.320 -0.009 0.000 0.321 87 A C -0.725 176.993 177.584 0.224 0.000 1.125 87 A CA -0.727 51.303 52.037 -0.011 0.000 0.799 87 A CB 1.034 20.047 19.000 0.022 0.000 1.293 87 A HN 0.603 nan 8.150 nan 0.000 0.452 88 T N 1.567 116.300 114.554 0.299 0.000 2.812 88 T HA 0.459 4.804 4.350 -0.009 0.000 0.282 88 T C -0.783 174.015 174.700 0.163 0.000 0.990 88 T CA -0.230 62.013 62.100 0.239 0.000 0.960 88 T CB 1.020 70.023 68.868 0.226 0.000 0.948 88 T HN 0.569 nan 8.240 nan 0.000 0.438 89 L N 5.322 126.621 121.223 0.126 0.000 2.260 89 L HA 0.528 4.863 4.340 -0.009 0.000 0.289 89 L C -0.713 176.214 176.870 0.095 0.000 1.057 89 L CA -0.231 54.671 54.840 0.104 0.000 0.811 89 L CB 0.430 42.542 42.059 0.089 0.000 1.184 89 L HN 0.433 nan 8.230 nan 0.000 0.429 90 V N 6.863 126.835 119.914 0.097 0.000 2.364 90 V HA 0.398 4.512 4.120 -0.009 0.000 0.272 90 V C 0.296 176.435 176.094 0.074 0.000 1.036 90 V CA -0.541 61.808 62.300 0.081 0.000 0.880 90 V CB 1.061 32.933 31.823 0.081 0.000 0.991 90 V HN 0.520 nan 8.190 nan 0.000 0.460 91 I N 4.909 125.516 120.570 0.062 0.000 2.525 91 I HA 0.511 4.675 4.170 -0.009 0.000 0.301 91 I C 0.238 176.387 176.117 0.054 0.000 0.992 91 I CA -0.563 60.772 61.300 0.057 0.000 1.162 91 I CB 1.817 39.848 38.000 0.052 0.000 1.332 91 I HN 0.618 nan 8.210 nan 0.000 0.458 92 R N 3.807 124.340 120.500 0.056 0.000 2.310 92 R HA 0.214 4.548 4.340 -0.009 0.000 0.324 92 R C -0.673 175.662 176.300 0.058 0.000 0.955 92 R CA -0.575 55.560 56.100 0.058 0.000 0.830 92 R CB 0.798 31.136 30.300 0.064 0.000 1.154 92 R HN 0.550 nan 8.270 nan 0.000 0.458 93 D N 5.390 125.826 120.400 0.059 0.000 2.339 93 D HA 0.010 4.645 4.640 -0.009 0.000 0.256 93 D C 0.666 177.015 176.300 0.082 0.000 1.214 93 D CA -0.072 53.964 54.000 0.060 0.000 0.877 93 D CB 0.979 41.811 40.800 0.053 0.000 1.111 93 D HN 0.634 nan 8.370 nan 0.000 0.478 94 L N 3.200 124.464 121.223 0.068 0.000 2.599 94 L HA 0.002 4.336 4.340 -0.009 0.000 0.230 94 L C 2.179 179.091 176.870 0.070 0.000 1.141 94 L CA 0.481 55.360 54.840 0.066 0.000 0.877 94 L CB -0.333 41.745 42.059 0.031 0.000 1.009 94 L HN 0.491 nan 8.230 nan 0.000 0.447 95 T N -3.730 110.875 114.554 0.085 0.000 3.160 95 T HA -0.082 4.263 4.350 -0.009 0.000 0.257 95 T C 0.407 175.224 174.700 0.196 0.000 1.147 95 T CA -0.093 62.065 62.100 0.096 0.000 1.064 95 T CB -0.178 68.730 68.868 0.068 0.000 0.949 95 T HN 0.231 nan 8.240 nan 0.000 0.526 103 E N 1.298 121.446 120.200 -0.087 0.000 2.442 103 E HA 0.124 4.468 4.350 -0.009 0.000 0.195 103 E C 1.345 177.928 176.600 -0.029 0.000 1.030 103 E CA 0.772 57.151 56.400 -0.035 0.000 0.869 103 E CB 0.244 29.930 29.700 -0.023 0.000 0.857 103 E HN 0.160 nan 8.360 nan 0.000 0.505 104 A N 1.325 124.119 122.820 -0.044 0.000 2.261 104 A HA 0.351 4.666 4.320 -0.009 0.000 0.208 104 A C 1.864 179.436 177.584 -0.020 0.000 1.223 104 A CA 0.684 52.703 52.037 -0.030 0.000 0.833 104 A CB -0.397 18.581 19.000 -0.035 0.000 0.830 104 A HN 0.273 nan 8.150 nan 0.000 0.483 105 A N -0.440 122.371 122.820 -0.016 0.000 2.370 105 A HA 0.537 4.852 4.320 -0.009 0.000 0.238 105 A C 0.411 178.011 177.584 0.028 0.000 1.289 105 A CA -0.195 51.848 52.037 0.010 0.000 0.885 105 A CB -0.245 18.771 19.000 0.027 0.000 0.961 105 A HN 0.416 nan 8.150 nan 0.000 0.499 106 L N 0.371 121.606 121.223 0.020 0.000 2.307 106 L HA 0.533 4.868 4.340 -0.009 0.000 0.282 106 L C -0.678 176.207 176.870 0.025 0.000 1.051 106 L CA -0.441 54.416 54.840 0.028 0.000 0.804 106 L CB 1.654 43.727 42.059 0.024 0.000 1.197 106 L HN 0.178 nan 8.230 nan 0.000 0.431 107 I N 2.165 122.754 120.570 0.033 0.000 2.436 107 I HA 0.264 4.429 4.170 -0.009 0.000 0.289 107 I C -0.864 175.276 176.117 0.038 0.000 1.010 107 I CA -0.586 60.733 61.300 0.031 0.000 1.098 107 I CB 1.964 39.984 38.000 0.033 0.000 1.266 107 I HN 0.441 nan 8.210 nan 0.000 0.434 108 D N 7.219 127.640 120.400 0.034 0.000 2.198 108 D HA 0.592 5.227 4.640 -0.009 0.000 0.245 108 D C -0.431 175.899 176.300 0.051 0.000 1.079 108 D CA 0.088 54.114 54.000 0.043 0.000 0.854 108 D CB 1.918 42.735 40.800 0.028 0.000 1.148 108 D HN 0.252 nan 8.370 nan 0.000 0.456 109 I N 1.320 121.931 120.570 0.068 0.000 2.533 109 I HA 0.110 4.275 4.170 -0.009 0.000 0.290 109 I C -0.148 176.027 176.117 0.097 0.000 1.056 109 I CA -1.051 60.292 61.300 0.072 0.000 1.057 109 I CB 2.204 40.242 38.000 0.063 0.000 1.240 109 I HN 0.108 nan 8.210 nan 0.000 0.423 110 D N 3.938 124.399 120.400 0.102 0.000 2.455 110 D HA 0.241 4.876 4.640 -0.009 0.000 0.241 110 D C -0.535 175.829 176.300 0.106 0.000 1.138 110 D CA 0.947 55.028 54.000 0.134 0.000 0.877 110 D CB 0.859 41.739 40.800 0.133 0.000 1.187 110 D HN 0.470 nan 8.370 nan 0.000 0.451 111 S N 2.362 118.128 115.700 0.109 0.000 2.556 111 S HA 0.486 4.951 4.470 -0.009 0.000 0.271 111 S C -0.649 173.969 174.600 0.029 0.000 1.135 111 S CA -0.902 57.339 58.200 0.069 0.000 0.858 111 S CB 0.887 64.135 63.200 0.079 0.000 1.114 111 S HN 0.441 nan 8.310 nan 0.000 0.468 112 R N 2.398 122.900 120.500 0.004 0.000 2.679 112 R HA 0.270 4.605 4.340 -0.009 0.000 0.269 112 R C -1.435 174.858 176.300 -0.011 0.000 1.076 112 R CA -1.573 54.507 56.100 -0.033 0.000 1.160 112 R CB 0.174 30.461 30.300 -0.022 0.000 1.054 112 R HN 0.505 nan 8.270 nan 0.000 0.507 113 P HA -0.185 nan 4.420 nan 0.000 0.217 113 P C 1.020 178.299 177.300 -0.035 0.000 1.150 113 P CA 1.481 64.560 63.100 -0.035 0.000 0.832 113 P CB 0.036 31.699 31.700 -0.060 0.000 0.787 114 S N 0.401 116.090 115.700 -0.019 0.000 2.359 114 S HA -0.223 4.242 4.470 -0.009 0.000 0.222 114 S C 1.830 176.422 174.600 -0.013 0.000 1.038 114 S CA 1.708 59.897 58.200 -0.018 0.000 1.051 114 S CB -1.597 61.612 63.200 0.014 0.000 0.944 114 S HN 0.069 nan 8.310 nan 0.000 0.433 115 D N 2.304 122.733 120.400 0.048 0.000 2.117 115 D HA 0.021 4.656 4.640 -0.009 0.000 0.197 115 D C 2.360 178.690 176.300 0.049 0.000 0.987 115 D CA 1.444 55.514 54.000 0.116 0.000 0.829 115 D CB -0.627 40.270 40.800 0.161 0.000 0.961 115 D HN 0.561 nan 8.370 nan 0.000 0.460 116 A N 0.936 123.776 122.820 0.034 0.000 1.877 116 A HA -0.138 4.177 4.320 -0.009 0.000 0.216 116 A C 2.392 179.974 177.584 -0.004 0.000 1.186 116 A CA 0.911 52.967 52.037 0.032 0.000 0.620 116 A CB -0.734 18.290 19.000 0.041 0.000 0.822 116 A HN 0.163 nan 8.150 nan 0.000 0.443 117 I N -0.395 120.153 120.570 -0.037 0.000 2.226 117 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 117 I C 2.287 178.353 176.117 -0.084 0.000 1.100 117 I CA 1.304 62.567 61.300 -0.062 0.000 1.374 117 I CB -0.294 37.652 38.000 -0.089 0.000 1.057 117 I HN 0.302 nan 8.210 nan 0.000 0.413 118 I N 0.359 120.848 120.570 -0.136 0.000 2.226 118 I HA -0.310 3.855 4.170 -0.009 0.000 0.245 118 I C 2.363 178.385 176.117 -0.159 0.000 1.100 118 I CA 1.508 62.671 61.300 -0.228 0.000 1.374 118 I CB -0.271 37.413 38.000 -0.527 0.000 1.057 118 I HN 0.193 nan 8.210 nan 0.000 0.413 119 L N 0.188 121.360 121.223 -0.084 0.000 2.141 119 L HA -0.159 4.175 4.340 -0.009 0.000 0.209 119 L C 2.771 179.644 176.870 0.004 0.000 1.094 119 L CA 1.104 55.942 54.840 -0.003 0.000 0.763 119 L CB -0.692 41.403 42.059 0.059 0.000 0.908 119 L HN 0.235 nan 8.230 nan 0.000 0.437 120 A N -0.339 122.479 122.820 -0.003 0.000 1.898 120 A HA -0.111 4.204 4.320 -0.009 0.000 0.216 120 A C 2.348 179.926 177.584 -0.010 0.000 1.181 120 A CA 1.407 53.445 52.037 0.003 0.000 0.620 120 A CB -0.712 18.289 19.000 0.001 0.000 0.819 120 A HN 0.151 nan 8.150 nan 0.000 0.442 121 V N 0.320 120.217 119.914 -0.029 0.000 2.295 121 V HA -0.293 3.822 4.120 -0.009 0.000 0.246 121 V C 2.471 178.552 176.094 -0.023 0.000 1.049 121 V CA 2.438 64.720 62.300 -0.029 0.000 1.024 121 V CB -0.658 31.136 31.823 -0.049 0.000 0.648 121 V HN 0.550 nan 8.190 nan 0.000 0.447 122 K N 0.171 120.556 120.400 -0.024 0.000 2.097 122 K HA -0.139 4.176 4.320 -0.009 0.000 0.206 122 K C 2.068 178.669 176.600 0.003 0.000 1.049 122 K CA 1.911 58.193 56.287 -0.008 0.000 0.933 122 K CB -0.347 32.156 32.500 0.004 0.000 0.717 122 K HN 0.709 nan 8.250 nan 0.000 0.442 123 T N -3.627 110.932 114.554 0.008 0.000 3.044 123 T HA 0.187 4.532 4.350 -0.009 0.000 0.250 123 T C 1.446 176.152 174.700 0.010 0.000 1.081 123 T CA 0.450 62.559 62.100 0.015 0.000 1.040 123 T CB 0.576 69.460 68.868 0.027 0.000 0.962 123 T HN 0.327 nan 8.240 nan 0.000 0.506 124 G N 1.567 110.369 108.800 0.004 0.000 2.184 124 G HA2 -0.109 3.845 3.960 -0.009 0.000 0.264 124 G HA3 -0.109 3.845 3.960 -0.009 0.000 0.264 124 G C 0.364 175.268 174.900 0.006 0.000 0.975 124 G CA 0.018 45.118 45.100 -0.000 0.000 0.642 124 G HN 1.214 nan 8.290 nan 0.000 0.536 125 A N 1.213 124.044 122.820 0.019 0.000 2.445 125 A HA 0.629 4.944 4.320 -0.009 0.000 0.242 125 A C -1.013 176.585 177.584 0.023 0.000 1.075 125 A CA -0.347 51.713 52.037 0.038 0.000 0.777 125 A CB 0.300 19.333 19.000 0.056 0.000 1.013 125 A HN 0.312 nan 8.150 nan 0.000 0.493 126 P HA 0.285 nan 4.420 nan 0.000 0.271 126 P C -0.800 176.436 177.300 -0.107 0.000 1.216 126 P CA 0.248 63.296 63.100 -0.087 0.000 0.776 126 P CB 0.580 32.237 31.700 -0.071 0.000 0.881 127 I N 2.942 123.362 120.570 -0.248 0.000 2.392 127 I HA 0.349 4.514 4.170 -0.009 0.000 0.295 127 I C 0.090 175.938 176.117 -0.449 0.000 0.985 127 I CA -0.588 60.610 61.300 -0.169 0.000 1.221 127 I CB 0.533 38.480 38.000 -0.087 0.000 1.366 127 I HN 0.183 nan 8.210 nan 0.000 0.467 128 F N 4.650 124.643 119.950 0.071 0.000 2.546 128 F HA 0.613 5.135 4.527 -0.009 0.000 0.320 128 F C -0.248 175.596 175.800 0.073 0.000 1.076 128 F CA -0.912 57.137 58.000 0.083 0.000 0.928 128 F CB 1.928 40.988 39.000 0.100 0.000 1.189 128 F HN -0.038 nan 8.300 nan 0.000 0.465 129 V N 1.640 121.703 119.914 0.249 0.000 2.540 129 V HA 0.380 4.495 4.120 -0.009 0.000 0.302 129 V C -0.351 175.866 176.094 0.205 0.000 1.035 129 V CA -1.141 61.262 62.300 0.173 0.000 0.873 129 V CB 1.832 33.703 31.823 0.079 0.000 0.992 129 V HN 0.846 nan 8.190 nan 0.000 0.428 130 S N 2.205 118.023 115.700 0.196 0.000 2.560 130 S HA 0.037 4.502 4.470 -0.009 0.000 0.284 130 S C 0.794 175.489 174.600 0.158 0.000 1.327 130 S CA -0.323 57.983 58.200 0.177 0.000 1.055 130 S CB 0.643 63.938 63.200 0.157 0.000 0.868 130 S HN 0.705 nan 8.310 nan 0.000 0.506 131 D N 2.213 122.702 120.400 0.149 0.000 2.157 131 D HA -0.239 4.396 4.640 -0.009 0.000 0.191 131 D C 1.865 178.232 176.300 0.113 0.000 1.004 131 D CA 1.801 55.876 54.000 0.125 0.000 0.854 131 D CB -0.534 40.336 40.800 0.117 0.000 0.936 131 D HN 0.814 nan 8.370 nan 0.000 0.446 132 N N 0.672 119.439 118.700 0.112 0.000 2.104 132 N HA -0.163 4.571 4.740 -0.009 0.000 0.190 132 N C 2.033 177.635 175.510 0.153 0.000 1.024 132 N CA 0.882 53.996 53.050 0.108 0.000 0.853 132 N CB -0.235 38.311 38.487 0.099 0.000 1.008 132 N HN 0.225 nan 8.380 nan 0.000 0.424 133 L N 0.721 122.068 121.223 0.206 0.000 2.046 133 L HA -0.127 4.208 4.340 -0.009 0.000 0.208 133 L C 2.621 179.635 176.870 0.240 0.000 1.077 133 L CA 0.772 55.796 54.840 0.308 0.000 0.747 133 L CB -0.468 41.775 42.059 0.306 0.000 0.896 133 L HN 0.019 nan 8.230 nan 0.000 0.432 134 V N -0.006 120.001 119.914 0.155 0.000 2.261 134 V HA -0.317 3.798 4.120 -0.009 0.000 0.246 134 V C 2.484 178.625 176.094 0.077 0.000 1.047 134 V CA 2.108 64.473 62.300 0.107 0.000 1.015 134 V CB -0.574 31.303 31.823 0.090 0.000 0.642 134 V HN 0.507 nan 8.190 nan 0.000 0.446 135 E N 0.397 120.636 120.200 0.064 0.000 2.065 135 E HA -0.271 4.073 4.350 -0.009 0.000 0.201 135 E C 2.362 178.950 176.600 -0.021 0.000 1.016 135 E CA 2.309 58.725 56.400 0.028 0.000 0.818 135 E CB 0.005 29.723 29.700 0.030 0.000 0.749 135 E HN 0.446 nan 8.360 nan 0.000 0.453 136 K N -1.232 119.131 120.400 -0.062 0.000 2.262 136 K HA 0.035 4.350 4.320 -0.009 0.000 0.200 136 K C 1.614 177.914 176.600 -0.500 0.000 1.049 136 K CA 1.077 57.187 56.287 -0.296 0.000 0.979 136 K CB -0.072 32.191 32.500 -0.394 0.000 0.773 136 K HN 0.449 nan 8.250 nan 0.000 0.474 137 H N -0.741 118.390 119.070 0.101 0.000 3.170 137 H HA 0.268 4.819 4.556 -0.008 0.000 0.264 137 H C 0.680 176.079 175.328 0.119 0.000 1.113 137 H CA 0.248 56.377 56.048 0.135 0.000 1.194 137 H CB 0.433 30.330 29.762 0.226 0.000 1.553 137 H HN 0.288 nan 8.280 nan 0.000 0.538 138 S N 1.038 116.828 115.700 0.151 0.000 2.593 138 S HA 0.370 4.834 4.470 -0.009 0.000 0.269 138 S C 0.114 174.755 174.600 0.067 0.000 1.334 138 S CA -0.346 57.907 58.200 0.088 0.000 1.015 138 S CB 1.400 64.631 63.200 0.051 0.000 0.912 138 S HN 0.076 nan 8.310 nan 0.000 0.541 139 I N 0.468 121.064 120.570 0.045 0.000 2.934 139 I HA 0.498 4.663 4.170 -0.009 0.000 0.306 139 I C -0.268 175.858 176.117 0.016 0.000 1.110 139 I CA -0.668 60.657 61.300 0.040 0.000 1.019 139 I CB 2.332 40.367 38.000 0.059 0.000 1.227 139 I HN 0.876 nan 8.210 nan 0.000 0.434 140 E N 3.135 123.346 120.200 0.018 0.000 2.242 140 E HA 0.740 5.085 4.350 -0.009 0.000 0.275 140 E C -1.334 175.271 176.600 0.007 0.000 1.002 140 E CA -0.361 56.045 56.400 0.011 0.000 0.841 140 E CB 1.144 30.853 29.700 0.015 0.000 1.109 140 E HN 0.390 nan 8.360 nan 0.000 0.394 141 L N 0.000 121.223 121.223 0.000 0.000 2.949 141 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 141 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 141 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502