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 2c2t_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGSLNCIVAV SQNMGIGKNG DLPWPPLRNE FRYFQRMTTT SSVEGKQNLV DATA SEQUENCE IMGKKTWFSI PEKNRPLKGR INLVLSRELK EPPQGAHFLS RSLDDALKLT DATA SEQUENCE EQPELANKVD MVWIVGGSSV YKEAMNHPGH LKLFVTRIMQ DFESDTFFPE DATA SEQUENCE IDLEKYKLLP EYPGVLSDVQ EEKGIKYKFE VYEKND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.113 176.094 0.032 0.000 1.182 1 V CA 0.000 62.304 62.300 0.006 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 2 G N 1.813 110.631 108.800 0.030 0.000 2.880 2 G HA2 0.366 4.326 3.960 0.000 0.000 0.209 2 G HA3 0.366 4.326 3.960 0.000 0.000 0.209 2 G C 0.437 175.390 174.900 0.089 0.000 1.157 2 G CA 0.891 46.020 45.100 0.049 0.000 0.779 2 G HN 0.812 nan 8.290 nan 0.000 0.539 3 S N -1.032 114.716 115.700 0.080 0.000 2.537 3 S HA 0.688 5.158 4.470 0.000 0.000 0.270 3 S C -1.404 173.198 174.600 0.004 0.000 1.142 3 S CA -0.724 57.553 58.200 0.129 0.000 0.870 3 S CB 1.051 64.390 63.200 0.232 0.000 1.112 3 S HN 0.054 nan 8.310 nan 0.000 0.466 4 L N 3.348 124.548 121.223 -0.038 0.000 2.354 4 L HA 0.682 5.023 4.340 0.000 0.000 0.264 4 L C -0.543 176.212 176.870 -0.193 0.000 1.008 4 L CA -1.044 53.718 54.840 -0.129 0.000 0.819 4 L CB 2.155 44.157 42.059 -0.095 0.000 1.339 4 L HN 0.625 nan 8.230 nan 0.000 0.420 5 N N 0.490 118.992 118.700 -0.329 0.000 2.258 5 N HA 0.470 5.210 4.740 0.000 0.000 0.299 5 N C -1.444 174.026 175.510 -0.066 0.000 1.047 5 N CA -0.404 52.411 53.050 -0.391 0.000 0.814 5 N CB 2.488 40.138 38.487 -1.395 0.000 1.413 5 N HN 0.439 nan 8.380 nan 0.000 0.478 6 C N 1.566 120.974 119.300 0.181 0.000 2.435 6 C HA 0.676 5.137 4.460 0.000 0.000 0.333 6 C C 0.377 175.690 174.990 0.539 0.000 1.202 6 C CA -0.664 58.587 59.018 0.387 0.000 1.830 6 C CB 0.646 28.611 27.740 0.375 0.000 2.326 6 C HN 0.708 nan 8.230 nan 0.000 0.507 7 I N 2.242 123.177 120.570 0.608 0.000 2.607 7 I HA 0.781 4.951 4.170 0.000 0.000 0.290 7 I C -1.290 175.090 176.117 0.438 0.000 1.129 7 I CA -0.152 61.473 61.300 0.542 0.000 1.042 7 I CB 1.449 39.763 38.000 0.524 0.000 1.242 7 I HN 0.504 nan 8.210 nan 0.000 0.421 8 V N 6.306 126.342 119.914 0.203 0.000 3.120 8 V HA 0.902 5.022 4.120 0.000 0.000 0.303 8 V C -1.374 174.720 176.094 -0.000 0.000 1.238 8 V CA -0.164 62.137 62.300 0.002 0.000 1.008 8 V CB 2.226 33.658 31.823 -0.652 0.000 1.064 8 V HN 0.878 nan 8.190 nan 0.000 0.434 9 A N 4.234 127.081 122.820 0.045 0.000 2.343 9 A HA 0.923 5.243 4.320 0.000 0.000 0.316 9 A C -1.411 176.220 177.584 0.079 0.000 1.104 9 A CA -0.499 51.556 52.037 0.030 0.000 0.768 9 A CB 1.757 20.834 19.000 0.129 0.000 1.213 9 A HN 1.180 nan 8.150 nan 0.000 0.456 10 V N 1.975 121.830 119.914 -0.097 0.000 2.760 10 V HA 0.545 4.665 4.120 0.000 0.000 0.309 10 V C 0.477 176.531 176.094 -0.066 0.000 1.077 10 V CA -0.381 61.923 62.300 0.006 0.000 0.910 10 V CB 2.025 33.789 31.823 -0.098 0.000 1.008 10 V HN 1.181 nan 8.190 nan 0.000 0.424 11 S N 2.585 118.363 115.700 0.129 0.000 2.634 11 S HA 0.197 4.667 4.470 0.000 0.000 0.261 11 S C 0.990 175.674 174.600 0.140 0.000 1.271 11 S CA 0.096 58.384 58.200 0.147 0.000 0.985 11 S CB 1.093 64.553 63.200 0.434 0.000 0.968 11 S HN 0.813 nan 8.310 nan 0.000 0.568 12 Q N 1.031 120.904 119.800 0.122 0.000 2.181 12 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 12 Q C 1.124 177.199 176.000 0.126 0.000 0.980 12 Q CA 1.734 57.593 55.803 0.092 0.000 0.862 12 Q CB -0.361 28.410 28.738 0.054 0.000 0.905 12 Q HN 0.892 nan 8.270 nan 0.000 0.429 13 N N -0.411 118.394 118.700 0.176 0.000 2.362 13 N HA -0.044 4.696 4.740 0.000 0.000 0.211 13 N C -0.122 175.588 175.510 0.333 0.000 1.170 13 N CA 0.305 53.483 53.050 0.214 0.000 0.828 13 N CB 0.367 38.988 38.487 0.222 0.000 1.034 13 N HN 0.220 nan 8.380 nan 0.000 0.475 14 M N -1.910 117.875 119.600 0.307 0.000 2.939 14 M HA -0.116 4.365 4.480 0.000 0.000 0.202 14 M C 0.443 177.029 176.300 0.477 0.000 0.592 14 M CA 0.618 56.145 55.300 0.379 0.000 0.749 14 M CB -2.420 30.389 32.600 0.348 0.000 2.692 14 M HN 0.354 nan 8.290 nan 0.000 0.382 15 G N 1.155 110.162 108.800 0.345 0.000 2.432 15 G HA2 0.536 4.496 3.960 0.000 0.000 0.257 15 G HA3 0.536 4.496 3.960 0.000 0.000 0.257 15 G C 1.028 176.011 174.900 0.139 0.000 1.238 15 G CA -0.043 45.077 45.100 0.033 0.000 0.838 15 G HN 0.730 nan 8.290 nan 0.000 0.547 16 I N -0.242 120.309 120.570 -0.032 0.000 4.456 16 I HA 0.533 4.703 4.170 0.000 0.000 0.329 16 I C 0.680 176.669 176.117 -0.213 0.000 1.313 16 I CA -0.203 61.107 61.300 0.016 0.000 1.205 16 I CB 0.949 39.037 38.000 0.146 0.000 1.179 16 I HN 0.546 nan 8.210 nan 0.000 0.419 17 G N 1.261 109.896 108.800 -0.276 0.000 2.704 17 G HA2 0.628 4.589 3.960 0.000 0.000 0.293 17 G HA3 0.628 4.589 3.960 0.000 0.000 0.293 17 G C -2.050 172.680 174.900 -0.283 0.000 1.421 17 G CA -0.626 44.297 45.100 -0.295 0.000 0.870 17 G HN 0.072 nan 8.290 nan 0.000 0.492 18 K N 0.691 120.942 120.400 -0.248 0.000 2.588 18 K HA 0.433 4.754 4.320 0.000 0.000 0.250 18 K C 0.115 176.632 176.600 -0.138 0.000 0.972 18 K CA -0.595 55.587 56.287 -0.175 0.000 0.821 18 K CB 0.551 32.954 32.500 -0.160 0.000 1.249 18 K HN 0.404 nan 8.250 nan 0.000 0.442 19 N N 3.282 121.926 118.700 -0.093 0.000 2.727 19 N HA -0.201 4.539 4.740 0.000 0.000 0.249 19 N C 0.433 175.894 175.510 -0.081 0.000 1.048 19 N CA 1.794 54.801 53.050 -0.072 0.000 0.714 19 N CB -1.247 37.202 38.487 -0.063 0.000 0.959 19 N HN 1.199 nan 8.380 nan 0.000 0.544 20 G N -1.518 107.232 108.800 -0.084 0.000 2.148 20 G HA2 -0.319 3.642 3.960 0.000 0.000 0.254 20 G HA3 -0.319 3.642 3.960 0.000 0.000 0.254 20 G C -0.177 174.656 174.900 -0.112 0.000 0.981 20 G CA 0.790 45.844 45.100 -0.077 0.000 0.670 20 G HN 0.691 nan 8.290 nan 0.000 0.528 21 D N -1.260 119.043 120.400 -0.162 0.000 2.781 21 D HA 0.617 5.257 4.640 0.000 0.000 0.295 21 D C 0.668 176.772 176.300 -0.327 0.000 1.143 21 D CA -0.724 53.145 54.000 -0.219 0.000 1.076 21 D CB 0.798 41.475 40.800 -0.205 0.000 1.444 21 D HN 0.110 nan 8.370 nan 0.000 0.567 22 L N 1.130 122.078 121.223 -0.457 0.000 2.436 22 L HA 0.271 4.611 4.340 0.000 0.000 0.265 22 L C -1.376 174.987 176.870 -0.845 0.000 1.168 22 L CA -1.347 53.008 54.840 -0.808 0.000 0.815 22 L CB 0.607 42.036 42.059 -1.050 0.000 1.109 22 L HN 0.319 nan 8.230 nan 0.000 0.462 23 P HA -0.046 nan 4.420 nan 0.000 0.229 23 P C -0.913 176.051 177.300 -0.561 0.000 1.160 23 P CA 0.606 63.349 63.100 -0.594 0.000 0.777 23 P CB 0.125 31.631 31.700 -0.323 0.000 0.814 24 W N -0.280 120.640 121.300 -0.633 0.000 2.655 24 W HA 0.671 5.332 4.660 0.000 0.000 0.358 24 W C -2.564 173.726 176.519 -0.382 0.000 1.100 24 W CA -2.973 53.834 57.345 -0.897 0.000 1.195 24 W CB -1.097 27.615 29.460 -1.248 0.000 1.403 24 W HN -0.337 nan 8.180 nan 0.000 0.589 25 P HA 0.220 nan 4.420 nan 0.000 0.274 25 P C -2.307 175.030 177.300 0.062 0.000 1.237 25 P CA -1.214 61.889 63.100 0.006 0.000 0.793 25 P CB -0.095 31.639 31.700 0.057 0.000 0.977 26 P HA 0.114 nan 4.420 nan 0.000 0.264 26 P C -0.635 176.706 177.300 0.069 0.000 1.193 26 P CA 0.642 63.748 63.100 0.010 0.000 0.763 26 P CB 0.166 31.833 31.700 -0.055 0.000 0.810 27 L N 3.817 125.101 121.223 0.102 0.000 2.324 27 L HA 0.404 4.744 4.340 0.000 0.000 0.274 27 L C 1.818 178.774 176.870 0.145 0.000 1.012 27 L CA -0.549 54.354 54.840 0.105 0.000 0.859 27 L CB 1.241 43.314 42.059 0.024 0.000 1.224 27 L HN 0.377 nan 8.230 nan 0.000 0.429 28 R N 2.617 123.204 120.500 0.144 0.000 2.083 28 R HA -0.160 4.181 4.340 0.000 0.000 0.237 28 R C 1.360 177.820 176.300 0.267 0.000 1.137 28 R CA 2.273 58.486 56.100 0.189 0.000 0.951 28 R CB 0.065 30.446 30.300 0.134 0.000 0.851 28 R HN 0.684 nan 8.270 nan 0.000 0.434 29 N N -0.032 118.811 118.700 0.239 0.000 2.309 29 N HA -0.145 4.596 4.740 0.000 0.000 0.182 29 N C 1.616 177.326 175.510 0.333 0.000 1.018 29 N CA 0.524 53.737 53.050 0.271 0.000 0.876 29 N CB 0.011 38.661 38.487 0.272 0.000 0.972 29 N HN 0.254 nan 8.380 nan 0.000 0.434 30 E N 1.123 121.490 120.200 0.278 0.000 2.072 30 E HA -0.163 4.187 4.350 0.000 0.000 0.191 30 E C 1.636 178.425 176.600 0.315 0.000 0.985 30 E CA 0.814 57.340 56.400 0.210 0.000 0.801 30 E CB -0.158 29.404 29.700 -0.229 0.000 0.750 30 E HN 0.295 nan 8.360 nan 0.000 0.452 31 F N 1.867 121.903 119.950 0.143 0.000 2.095 31 F HA -0.174 4.353 4.527 0.000 0.000 0.298 31 F C 2.396 178.311 175.800 0.191 0.000 1.104 31 F CA 1.717 59.802 58.000 0.142 0.000 1.232 31 F CB -0.183 38.859 39.000 0.069 0.000 0.987 31 F HN -0.082 nan 8.300 nan 0.000 0.475 32 R N -1.393 119.156 120.500 0.082 0.000 2.120 32 R HA -0.224 4.117 4.340 0.000 0.000 0.234 32 R C 2.196 178.453 176.300 -0.070 0.000 1.123 32 R CA 1.757 57.824 56.100 -0.055 0.000 0.975 32 R CB -0.876 29.481 30.300 0.095 0.000 0.866 32 R HN 0.535 nan 8.270 nan 0.000 0.446 33 Y N 0.282 120.540 120.300 -0.069 0.000 2.163 33 Y HA -0.274 4.276 4.550 0.001 0.000 0.288 33 Y C 2.037 177.791 175.900 -0.244 0.000 1.136 33 Y CA 1.615 59.620 58.100 -0.158 0.000 1.147 33 Y CB -0.332 38.051 38.460 -0.127 0.000 0.987 33 Y HN 0.019 nan 8.280 nan 0.000 0.509 34 F N 1.358 121.154 119.950 -0.257 0.000 2.095 34 F HA -0.294 4.233 4.527 0.000 0.000 0.298 34 F C 2.565 178.010 175.800 -0.591 0.000 1.104 34 F CA 2.388 60.133 58.000 -0.424 0.000 1.232 34 F CB -0.792 38.075 39.000 -0.222 0.000 0.987 34 F HN 0.217 nan 8.300 nan 0.000 0.475 35 Q N 0.385 119.852 119.800 -0.555 0.000 2.061 35 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 35 Q C 2.547 178.191 176.000 -0.595 0.000 0.984 35 Q CA 2.191 57.633 55.803 -0.602 0.000 0.846 35 Q CB -0.358 28.057 28.738 -0.538 0.000 0.902 35 Q HN 0.534 nan 8.270 nan 0.000 0.421 36 R N -0.662 119.531 120.500 -0.512 0.000 2.073 36 R HA -0.147 4.193 4.340 0.000 0.000 0.234 36 R C 2.181 178.117 176.300 -0.607 0.000 1.134 36 R CA 1.777 57.610 56.100 -0.445 0.000 0.952 36 R CB -0.110 29.995 30.300 -0.326 0.000 0.850 36 R HN 0.297 nan 8.270 nan 0.000 0.433 37 M N 0.681 119.745 119.600 -0.894 0.000 2.099 37 M HA -0.100 4.380 4.480 0.000 0.000 0.262 37 M C 2.424 177.864 176.300 -1.435 0.000 1.067 37 M CA 2.301 56.935 55.300 -1.110 0.000 1.124 37 M CB -1.206 30.511 32.600 -1.471 0.000 1.353 37 M HN 0.372 nan 8.290 nan 0.000 0.410 38 T N -3.116 110.445 114.554 -1.655 0.000 2.951 38 T HA -0.030 4.321 4.350 0.000 0.000 0.268 38 T C 1.644 175.844 174.700 -0.834 0.000 1.073 38 T CA 1.621 62.706 62.100 -1.692 0.000 1.134 38 T CB -0.605 67.347 68.868 -1.528 0.000 0.884 38 T HN 0.290 nan 8.240 nan 0.000 0.479 39 T N 1.657 115.849 114.554 -0.603 0.000 3.035 39 T HA 0.102 4.452 4.350 0.000 0.000 0.259 39 T C 0.788 175.361 174.700 -0.212 0.000 1.078 39 T CA 0.460 62.368 62.100 -0.320 0.000 1.132 39 T CB -0.219 68.494 68.868 -0.258 0.000 0.900 39 T HN 0.404 nan 8.240 nan 0.000 0.480 40 T N 3.024 117.436 114.554 -0.236 0.000 2.752 40 T HA 0.341 4.691 4.350 0.000 0.000 0.295 40 T C 0.079 174.753 174.700 -0.043 0.000 0.923 40 T CA -0.133 61.890 62.100 -0.128 0.000 1.112 40 T CB 0.786 69.572 68.868 -0.136 0.000 0.884 40 T HN 0.144 nan 8.240 nan 0.000 0.525 41 S N 1.893 117.580 115.700 -0.022 0.000 2.565 41 S HA 0.360 4.830 4.470 0.000 0.000 0.290 41 S C 1.395 176.001 174.600 0.011 0.000 1.150 41 S CA -0.816 57.391 58.200 0.012 0.000 1.058 41 S CB 0.909 64.111 63.200 0.003 0.000 1.032 41 S HN 0.664 nan 8.310 nan 0.000 0.510 42 S N 2.370 118.084 115.700 0.023 0.000 2.446 42 S HA 0.136 4.606 4.470 0.000 0.000 0.225 42 S C 0.349 174.954 174.600 0.008 0.000 1.016 42 S CA -0.049 58.161 58.200 0.017 0.000 0.943 42 S CB -0.143 63.072 63.200 0.025 0.000 0.786 42 S HN 0.507 nan 8.310 nan 0.000 0.508 43 V N 2.797 122.716 119.914 0.008 0.000 2.370 43 V HA 0.316 4.436 4.120 0.000 0.000 0.283 43 V C -0.096 175.997 176.094 -0.001 0.000 1.023 43 V CA -0.924 61.378 62.300 0.003 0.000 0.857 43 V CB 1.330 33.154 31.823 0.003 0.000 0.985 43 V HN 0.285 nan 8.190 nan 0.000 0.443 44 E N 2.878 123.076 120.200 -0.002 0.000 2.414 44 E HA 0.384 4.735 4.350 0.000 0.000 0.263 44 E C 1.243 177.840 176.600 -0.004 0.000 1.000 44 E CA 0.986 57.383 56.400 -0.004 0.000 0.914 44 E CB 0.597 30.294 29.700 -0.004 0.000 0.948 44 E HN 1.069 nan 8.360 nan 0.000 0.444 45 G N 2.724 111.521 108.800 -0.005 0.000 2.179 45 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 45 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 45 G C -0.047 174.849 174.900 -0.006 0.000 0.977 45 G CA 0.218 45.314 45.100 -0.005 0.000 0.641 45 G HN 0.408 nan 8.290 nan 0.000 0.533 46 K N -0.065 120.332 120.400 -0.006 0.000 2.328 46 K HA 0.609 4.929 4.320 0.000 0.000 0.246 46 K C -0.096 176.501 176.600 -0.005 0.000 0.955 46 K CA -0.708 55.575 56.287 -0.006 0.000 0.817 46 K CB 1.766 34.264 32.500 -0.003 0.000 1.208 46 K HN 0.263 nan 8.250 nan 0.000 0.432 47 Q N 1.015 120.812 119.800 -0.005 0.000 2.248 47 Q HA 0.314 4.655 4.340 0.000 0.000 0.263 47 Q C -0.660 175.350 176.000 0.016 0.000 1.007 47 Q CA -1.123 54.678 55.803 -0.002 0.000 0.877 47 Q CB 1.415 30.146 28.738 -0.011 0.000 1.315 47 Q HN 0.390 nan 8.270 nan 0.000 0.454 48 N N 0.884 119.603 118.700 0.030 0.000 2.513 48 N HA 0.277 5.018 4.740 0.000 0.000 0.274 48 N C -1.086 174.474 175.510 0.083 0.000 1.189 48 N CA -0.373 52.728 53.050 0.085 0.000 0.975 48 N CB 0.557 39.128 38.487 0.141 0.000 1.157 48 N HN 0.341 nan 8.380 nan 0.000 0.465 49 L N 1.561 122.851 121.223 0.112 0.000 2.295 49 L HA 0.482 4.823 4.340 0.000 0.000 0.285 49 L C -0.720 176.247 176.870 0.163 0.000 1.035 49 L CA -0.842 54.061 54.840 0.105 0.000 0.806 49 L CB 1.215 43.302 42.059 0.047 0.000 1.214 49 L HN 0.354 nan 8.230 nan 0.000 0.426 50 V N 3.558 123.570 119.914 0.163 0.000 2.435 50 V HA 0.632 4.752 4.120 0.000 0.000 0.290 50 V C -0.161 176.031 176.094 0.162 0.000 1.030 50 V CA -0.614 61.800 62.300 0.189 0.000 0.881 50 V CB 1.343 33.279 31.823 0.188 0.000 0.983 50 V HN 0.663 nan 8.190 nan 0.000 0.445 51 I N 6.625 127.281 120.570 0.144 0.000 2.406 51 I HA 0.658 4.828 4.170 0.000 0.000 0.290 51 I C -0.038 176.127 176.117 0.080 0.000 0.999 51 I CA -0.489 60.865 61.300 0.090 0.000 1.124 51 I CB 1.798 39.827 38.000 0.047 0.000 1.289 51 I HN 0.881 nan 8.210 nan 0.000 0.441 52 M N 4.221 123.859 119.600 0.063 0.000 2.575 52 M HA 0.757 5.238 4.480 0.000 0.000 0.284 52 M C -0.511 175.803 176.300 0.024 0.000 1.253 52 M CA -0.652 54.676 55.300 0.046 0.000 0.861 52 M CB 2.029 34.696 32.600 0.111 0.000 1.733 52 M HN 0.461 nan 8.290 nan 0.000 0.462 53 G N 0.813 109.619 108.800 0.010 0.000 2.580 53 G HA2 0.274 4.234 3.960 0.000 0.000 0.278 53 G HA3 0.274 4.234 3.960 0.000 0.000 0.278 53 G C 0.071 175.013 174.900 0.069 0.000 1.212 53 G CA -0.521 44.593 45.100 0.024 0.000 0.939 53 G HN 1.005 nan 8.290 nan 0.000 0.513 54 K N -0.363 120.087 120.400 0.084 0.000 2.057 54 K HA -0.039 4.281 4.320 0.000 0.000 0.206 54 K C 2.312 179.074 176.600 0.270 0.000 1.050 54 K CA 1.150 57.527 56.287 0.149 0.000 0.935 54 K CB -0.136 32.469 32.500 0.174 0.000 0.715 54 K HN 0.436 nan 8.250 nan 0.000 0.439 55 K N -0.339 120.185 120.400 0.207 0.000 2.097 55 K HA -0.069 4.252 4.320 0.000 0.000 0.205 55 K C 2.034 178.723 176.600 0.149 0.000 1.050 55 K CA 1.652 58.060 56.287 0.201 0.000 0.938 55 K CB -0.047 32.521 32.500 0.113 0.000 0.718 55 K HN 0.145 nan 8.250 nan 0.000 0.442 56 T N 0.907 115.522 114.554 0.101 0.000 2.746 56 T HA -0.189 4.162 4.350 0.000 0.000 0.267 56 T C 1.207 175.940 174.700 0.055 0.000 1.039 56 T CA 0.973 63.105 62.100 0.053 0.000 1.142 56 T CB -0.255 68.633 68.868 0.033 0.000 0.866 56 T HN 0.458 nan 8.240 nan 0.000 0.444 57 W N 1.290 122.524 121.300 -0.109 0.000 2.317 57 W HA -0.198 4.462 4.660 0.000 0.000 0.318 57 W C 1.469 177.843 176.519 -0.240 0.000 1.227 57 W CA 1.118 58.322 57.345 -0.235 0.000 1.269 57 W CB -0.694 28.511 29.460 -0.425 0.000 1.155 57 W HN 0.295 nan 8.180 nan 0.000 0.484 58 F N 1.597 121.567 119.950 0.034 0.000 2.604 58 F HA -0.176 4.351 4.527 0.000 0.000 0.298 58 F C 2.787 178.496 175.800 -0.151 0.000 1.131 58 F CA 1.431 59.377 58.000 -0.089 0.000 1.457 58 F CB -0.433 38.600 39.000 0.055 0.000 1.095 58 F HN -0.115 nan 8.300 nan 0.000 0.574 59 S N -0.047 115.650 115.700 -0.006 0.000 2.527 59 S HA 0.054 4.524 4.470 0.000 0.000 0.222 59 S C 0.617 175.127 174.600 -0.151 0.000 0.985 59 S CA -0.043 58.116 58.200 -0.069 0.000 0.921 59 S CB -0.757 62.402 63.200 -0.069 0.000 0.772 59 S HN 0.207 nan 8.310 nan 0.000 0.529 60 I N 3.091 123.516 120.570 -0.242 0.000 2.441 60 I HA 0.298 4.469 4.170 0.000 0.000 0.287 60 I C -2.424 173.531 176.117 -0.270 0.000 1.049 60 I CA -2.559 58.572 61.300 -0.280 0.000 1.381 60 I CB 0.546 38.312 38.000 -0.389 0.000 1.409 60 I HN -0.005 nan 8.210 nan 0.000 0.523 61 P HA -0.027 nan 4.420 nan 0.000 0.265 61 P C 0.603 177.792 177.300 -0.185 0.000 1.193 61 P CA -0.002 62.998 63.100 -0.166 0.000 0.765 61 P CB 0.604 32.220 31.700 -0.140 0.000 0.823 62 E N 3.463 123.575 120.200 -0.146 0.000 2.130 62 E HA -0.295 4.056 4.350 0.000 0.000 0.196 62 E C 1.542 178.074 176.600 -0.113 0.000 0.998 62 E CA 1.633 57.952 56.400 -0.135 0.000 0.806 62 E CB -0.005 29.658 29.700 -0.062 0.000 0.738 62 E HN 0.466 nan 8.360 nan 0.000 0.459 63 K N -0.172 120.175 120.400 -0.089 0.000 2.281 63 K HA -0.147 4.173 4.320 0.000 0.000 0.203 63 K C 0.970 177.531 176.600 -0.065 0.000 1.046 63 K CA 1.995 58.244 56.287 -0.064 0.000 0.938 63 K CB -0.196 32.271 32.500 -0.056 0.000 0.737 63 K HN 0.128 nan 8.250 nan 0.000 0.458 64 N N -0.058 118.583 118.700 -0.098 0.000 2.203 64 N HA 0.095 4.835 4.740 0.000 0.000 0.207 64 N C -0.662 174.779 175.510 -0.115 0.000 1.130 64 N CA -0.440 52.564 53.050 -0.077 0.000 0.861 64 N CB 0.535 38.980 38.487 -0.071 0.000 1.005 64 N HN 0.043 nan 8.380 nan 0.000 0.507 65 R N 1.955 122.339 120.500 -0.193 0.000 2.407 65 R HA 0.351 4.691 4.340 0.000 0.000 0.303 65 R C -2.401 173.856 176.300 -0.072 0.000 0.981 65 R CA -1.593 54.332 56.100 -0.291 0.000 0.905 65 R CB 0.914 30.821 30.300 -0.654 0.000 1.099 65 R HN 0.010 nan 8.270 nan 0.000 0.459 66 P HA 0.072 nan 4.420 nan 0.000 0.274 66 P C -0.226 177.130 177.300 0.093 0.000 1.237 66 P CA -0.364 62.815 63.100 0.132 0.000 0.793 66 P CB 0.736 32.498 31.700 0.104 0.000 0.977 67 L N 1.739 123.037 121.223 0.125 0.000 2.628 67 L HA -0.024 4.317 4.340 0.000 0.000 0.274 67 L C 1.513 178.455 176.870 0.121 0.000 1.209 67 L CA 0.035 54.947 54.840 0.120 0.000 0.930 67 L CB -0.499 41.654 42.059 0.158 0.000 1.183 67 L HN 0.448 nan 8.230 nan 0.000 0.492 68 K N 2.518 122.970 120.400 0.087 0.000 2.436 68 K HA 0.221 4.541 4.320 0.000 0.000 0.275 68 K C 0.943 177.569 176.600 0.043 0.000 0.999 68 K CA 0.177 56.506 56.287 0.070 0.000 0.980 68 K CB 0.339 32.869 32.500 0.050 0.000 0.919 68 K HN 0.791 nan 8.250 nan 0.000 0.484 69 G N 1.914 110.739 108.800 0.042 0.000 2.155 69 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 69 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 69 G C -0.318 174.582 174.900 0.000 0.000 0.983 69 G CA 0.499 45.603 45.100 0.007 0.000 0.676 69 G HN 0.692 nan 8.290 nan 0.000 0.528 70 R N -1.078 119.446 120.500 0.040 0.000 2.725 70 R HA 0.629 4.969 4.340 0.000 0.000 0.277 70 R C 0.066 176.431 176.300 0.109 0.000 0.987 70 R CA -1.037 55.092 56.100 0.048 0.000 0.901 70 R CB 1.496 31.817 30.300 0.035 0.000 1.207 70 R HN 0.173 nan 8.270 nan 0.000 0.463 71 I N 2.057 122.676 120.570 0.081 0.000 2.471 71 I HA 0.088 4.259 4.170 0.000 0.000 0.286 71 I C -0.009 176.295 176.117 0.312 0.000 1.079 71 I CA 0.227 61.601 61.300 0.124 0.000 1.398 71 I CB 0.444 38.491 38.000 0.078 0.000 1.403 71 I HN 0.359 nan 8.210 nan 0.000 0.530 72 N N 7.758 126.815 118.700 0.594 0.000 2.424 72 N HA 0.477 5.218 4.740 0.000 0.000 0.271 72 N C -1.146 174.511 175.510 0.245 0.000 0.985 72 N CA -0.568 52.696 53.050 0.356 0.000 0.921 72 N CB 2.413 41.086 38.487 0.309 0.000 1.149 72 N HN 0.416 nan 8.380 nan 0.000 0.492 73 L N 3.173 124.494 121.223 0.163 0.000 2.356 73 L HA 0.520 4.860 4.340 0.000 0.000 0.277 73 L C -1.156 175.713 176.870 -0.002 0.000 0.996 73 L CA -0.719 54.184 54.840 0.105 0.000 0.822 73 L CB 1.612 43.742 42.059 0.120 0.000 1.256 73 L HN 0.150 nan 8.230 nan 0.000 0.413 74 V N 5.671 125.521 119.914 -0.107 0.000 2.483 74 V HA 0.415 4.535 4.120 0.000 0.000 0.295 74 V C 0.039 176.087 176.094 -0.077 0.000 1.035 74 V CA -0.585 61.629 62.300 -0.143 0.000 0.896 74 V CB 1.794 33.400 31.823 -0.362 0.000 0.986 74 V HN 0.593 nan 8.190 nan 0.000 0.447 75 L N 3.880 125.079 121.223 -0.040 0.000 2.289 75 L HA 0.729 5.069 4.340 0.000 0.000 0.285 75 L C 0.119 176.981 176.870 -0.013 0.000 1.049 75 L CA 0.217 55.046 54.840 -0.019 0.000 0.804 75 L CB 1.545 43.601 42.059 -0.006 0.000 1.195 75 L HN 0.746 nan 8.230 nan 0.000 0.428 76 S N 2.006 117.701 115.700 -0.008 0.000 2.543 76 S HA 0.421 4.891 4.470 0.000 0.000 0.274 76 S C 0.070 174.675 174.600 0.008 0.000 1.149 76 S CA -0.724 57.480 58.200 0.007 0.000 0.866 76 S CB 1.703 64.907 63.200 0.007 0.000 1.111 76 S HN 0.707 nan 8.310 nan 0.000 0.457 77 R N 1.036 121.545 120.500 0.016 0.000 2.223 77 R HA 0.224 4.564 4.340 0.000 0.000 0.198 77 R C 1.011 177.320 176.300 0.014 0.000 0.984 77 R CA 0.351 56.460 56.100 0.014 0.000 1.018 77 R CB 0.070 30.380 30.300 0.016 0.000 0.945 77 R HN 0.501 nan 8.270 nan 0.000 0.479 78 E N 0.636 120.847 120.200 0.019 0.000 2.166 78 E HA 0.084 4.435 4.350 0.000 0.000 0.192 78 E C 0.544 177.154 176.600 0.017 0.000 0.967 78 E CA 0.362 56.773 56.400 0.019 0.000 0.840 78 E CB 0.149 29.863 29.700 0.024 0.000 0.795 78 E HN 0.199 nan 8.360 nan 0.000 0.470 79 L N 1.553 122.787 121.223 0.018 0.000 2.439 79 L HA 0.067 4.407 4.340 0.000 0.000 0.269 79 L C 1.463 178.333 176.870 -0.000 0.000 1.179 79 L CA 0.036 54.883 54.840 0.011 0.000 0.828 79 L CB 0.499 42.560 42.059 0.004 0.000 1.106 79 L HN -0.170 nan 8.230 nan 0.000 0.467 80 K N 1.052 121.450 120.400 -0.003 0.000 2.370 80 K HA 0.277 4.597 4.320 0.000 0.000 0.194 80 K C 0.025 176.616 176.600 -0.014 0.000 1.070 80 K CA 0.438 56.722 56.287 -0.005 0.000 0.998 80 K CB 0.816 33.315 32.500 -0.001 0.000 0.911 80 K HN 0.585 nan 8.250 nan 0.000 0.533 81 E N 0.848 121.033 120.200 -0.025 0.000 2.369 81 E HA 0.350 4.700 4.350 0.000 0.000 0.270 81 E C -2.721 173.829 176.600 -0.083 0.000 0.909 81 E CA -2.287 54.085 56.400 -0.046 0.000 0.775 81 E CB 2.014 31.689 29.700 -0.041 0.000 1.270 81 E HN -0.196 nan 8.360 nan 0.000 0.445 82 P HA 0.108 nan 4.420 nan 0.000 0.269 82 P C -2.480 174.673 177.300 -0.245 0.000 1.209 82 P CA -0.966 61.997 63.100 -0.228 0.000 0.776 82 P CB -0.364 31.174 31.700 -0.270 0.000 0.876 83 P HA -0.012 nan 4.420 nan 0.000 0.268 83 P C -0.138 177.053 177.300 -0.180 0.000 1.208 83 P CA -0.019 62.930 63.100 -0.253 0.000 0.777 83 P CB 0.257 31.633 31.700 -0.540 0.000 0.875 84 Q N 1.389 121.207 119.800 0.029 0.000 2.262 84 Q HA 0.064 4.404 4.340 0.000 0.000 0.298 84 Q C 1.195 177.275 176.000 0.135 0.000 1.083 84 Q CA 1.845 57.681 55.803 0.056 0.000 0.962 84 Q CB -0.455 28.343 28.738 0.100 0.000 1.104 84 Q HN 0.889 nan 8.270 nan 0.000 0.376 85 G N 2.715 111.535 108.800 0.034 0.000 2.284 85 G HA2 -0.256 3.704 3.960 0.000 0.000 0.216 85 G HA3 -0.256 3.704 3.960 0.000 0.000 0.216 85 G C 0.085 174.923 174.900 -0.103 0.000 1.009 85 G CA 0.044 45.191 45.100 0.078 0.000 0.625 85 G HN 0.980 nan 8.290 nan 0.000 0.501 86 A N -0.201 122.396 122.820 -0.372 0.000 2.340 86 A HA 0.717 5.037 4.320 0.000 0.000 0.268 86 A C 0.758 178.015 177.584 -0.545 0.000 1.100 86 A CA 0.828 52.438 52.037 -0.711 0.000 0.803 86 A CB 0.305 18.564 19.000 -1.234 0.000 1.043 86 A HN 0.546 nan 8.150 nan 0.000 0.488 87 H N 0.553 119.470 119.070 -0.256 0.000 2.415 87 H HA 0.243 4.799 4.556 0.000 0.000 0.297 87 H C -0.646 174.155 175.328 -0.878 0.000 1.048 87 H CA 1.546 57.316 56.048 -0.463 0.000 1.365 87 H CB 0.134 29.752 29.762 -0.240 0.000 1.421 87 H HN 0.584 nan 8.280 nan 0.000 0.533 88 F N -0.477 119.456 119.950 -0.029 0.000 2.626 88 F HA 0.384 4.912 4.527 0.000 0.000 0.311 88 F C -1.155 174.575 175.800 -0.118 0.000 1.088 88 F CA -1.261 56.708 58.000 -0.052 0.000 0.949 88 F CB 2.155 41.149 39.000 -0.010 0.000 1.322 88 F HN -0.200 nan 8.300 nan 0.000 0.461 89 L N 1.171 122.457 121.223 0.104 0.000 2.408 89 L HA 0.860 5.200 4.340 0.000 0.000 0.268 89 L C -1.053 175.838 176.870 0.036 0.000 0.986 89 L CA 0.029 54.872 54.840 0.004 0.000 0.820 89 L CB 2.041 44.071 42.059 -0.048 0.000 1.303 89 L HN 0.532 nan 8.230 nan 0.000 0.411 90 S N 3.204 118.910 115.700 0.010 0.000 2.595 90 S HA 0.558 5.029 4.470 0.000 0.000 0.281 90 S C 0.430 175.031 174.600 0.002 0.000 1.117 90 S CA -0.772 57.434 58.200 0.010 0.000 0.873 90 S CB 2.242 65.445 63.200 0.004 0.000 1.108 90 S HN 0.692 nan 8.310 nan 0.000 0.477 91 R N 0.750 121.254 120.500 0.006 0.000 2.297 91 R HA 0.208 4.548 4.340 0.000 0.000 0.197 91 R C 0.228 176.534 176.300 0.010 0.000 0.943 91 R CA 0.283 56.388 56.100 0.008 0.000 1.038 91 R CB 0.161 30.467 30.300 0.010 0.000 0.957 91 R HN 0.693 nan 8.270 nan 0.000 0.484 92 S N -1.731 113.975 115.700 0.010 0.000 2.587 92 S HA 0.114 4.584 4.470 0.000 0.000 0.269 92 S C 0.125 174.730 174.600 0.008 0.000 1.154 92 S CA -0.944 57.264 58.200 0.014 0.000 0.824 92 S CB 0.957 64.171 63.200 0.023 0.000 1.118 92 S HN -0.016 nan 8.310 nan 0.000 0.462 93 L N 1.117 122.347 121.223 0.011 0.000 2.046 93 L HA 0.046 4.387 4.340 0.000 0.000 0.208 93 L C 1.924 178.787 176.870 -0.013 0.000 1.077 93 L CA 2.178 57.009 54.840 -0.014 0.000 0.747 93 L CB -0.926 41.120 42.059 -0.022 0.000 0.896 93 L HN 0.865 nan 8.230 nan 0.000 0.432 94 D N -0.272 120.153 120.400 0.043 0.000 2.104 94 D HA -0.203 4.437 4.640 0.000 0.000 0.194 94 D C 1.700 178.017 176.300 0.027 0.000 0.994 94 D CA 1.591 55.633 54.000 0.071 0.000 0.830 94 D CB -0.033 40.822 40.800 0.092 0.000 0.959 94 D HN 0.428 nan 8.370 nan 0.000 0.452 95 D N 0.339 120.748 120.400 0.015 0.000 2.123 95 D HA -0.107 4.533 4.640 0.000 0.000 0.196 95 D C 1.989 178.279 176.300 -0.018 0.000 0.992 95 D CA 1.162 55.163 54.000 0.002 0.000 0.833 95 D CB -0.291 40.512 40.800 0.005 0.000 0.954 95 D HN 0.137 nan 8.370 nan 0.000 0.455 96 A N 0.419 123.224 122.820 -0.025 0.000 1.902 96 A HA -0.128 4.193 4.320 0.000 0.000 0.217 96 A C 2.362 179.903 177.584 -0.071 0.000 1.181 96 A CA 0.988 52.995 52.037 -0.049 0.000 0.623 96 A CB -0.743 18.232 19.000 -0.041 0.000 0.818 96 A HN 0.238 nan 8.150 nan 0.000 0.443 97 L N -0.937 120.250 121.223 -0.060 0.000 2.141 97 L HA -0.152 4.188 4.340 0.000 0.000 0.209 97 L C 2.504 179.346 176.870 -0.045 0.000 1.094 97 L CA 1.390 56.193 54.840 -0.062 0.000 0.763 97 L CB -0.436 41.587 42.059 -0.061 0.000 0.908 97 L HN 0.347 nan 8.230 nan 0.000 0.437 98 K N 0.004 120.387 120.400 -0.029 0.000 2.097 98 K HA -0.198 4.122 4.320 0.000 0.000 0.206 98 K C 2.033 178.602 176.600 -0.053 0.000 1.049 98 K CA 1.087 57.359 56.287 -0.026 0.000 0.933 98 K CB -0.239 32.254 32.500 -0.012 0.000 0.717 98 K HN 0.084 nan 8.250 nan 0.000 0.442 99 L N 1.531 122.707 121.223 -0.079 0.000 2.131 99 L HA -0.159 4.181 4.340 0.000 0.000 0.210 99 L C 2.281 179.049 176.870 -0.171 0.000 1.092 99 L CA 1.982 56.747 54.840 -0.125 0.000 0.759 99 L CB -0.847 41.112 42.059 -0.166 0.000 0.903 99 L HN 0.294 nan 8.230 nan 0.000 0.435 100 T N -4.374 110.085 114.554 -0.157 0.000 3.007 100 T HA -0.068 4.283 4.350 0.000 0.000 0.270 100 T C 1.436 176.074 174.700 -0.103 0.000 1.107 100 T CA 1.053 63.059 62.100 -0.157 0.000 1.118 100 T CB -0.291 68.505 68.868 -0.120 0.000 0.889 100 T HN 0.364 nan 8.240 nan 0.000 0.506 101 E N 0.460 120.615 120.200 -0.076 0.000 2.460 101 E HA 0.154 4.505 4.350 0.000 0.000 0.200 101 E C 0.656 177.230 176.600 -0.042 0.000 1.011 101 E CA 0.070 56.440 56.400 -0.049 0.000 0.912 101 E CB 0.004 29.684 29.700 -0.033 0.000 0.953 101 E HN 0.579 nan 8.360 nan 0.000 0.494 102 Q N 0.987 120.756 119.800 -0.051 0.000 2.474 102 Q HA 0.036 4.376 4.340 0.000 0.000 0.256 102 Q C -1.533 174.450 176.000 -0.028 0.000 1.048 102 Q CA -1.280 54.502 55.803 -0.034 0.000 0.922 102 Q CB -0.330 28.388 28.738 -0.033 0.000 1.288 102 Q HN -0.106 nan 8.270 nan 0.000 0.484 103 P HA -0.238 nan 4.420 nan 0.000 0.216 103 P C 1.134 178.435 177.300 0.002 0.000 1.157 103 P CA 1.781 64.879 63.100 -0.003 0.000 0.880 103 P CB 0.206 31.909 31.700 0.006 0.000 0.791 104 E N -0.472 119.737 120.200 0.014 0.000 2.085 104 E HA -0.166 4.184 4.350 0.000 0.000 0.194 104 E C 1.633 178.246 176.600 0.020 0.000 0.994 104 E CA 1.073 57.499 56.400 0.044 0.000 0.801 104 E CB -0.474 29.292 29.700 0.110 0.000 0.743 104 E HN 0.183 nan 8.360 nan 0.000 0.453 105 L N 0.481 121.676 121.223 -0.046 0.000 2.585 105 L HA 0.275 4.616 4.340 0.000 0.000 0.226 105 L C 0.761 177.592 176.870 -0.064 0.000 1.113 105 L CA -0.210 54.575 54.840 -0.091 0.000 0.876 105 L CB 0.181 42.101 42.059 -0.230 0.000 1.072 105 L HN 0.068 nan 8.230 nan 0.000 0.468 106 A N 0.723 123.517 122.820 -0.044 0.000 2.546 106 A HA 0.010 4.330 4.320 0.000 0.000 0.243 106 A C 0.843 178.413 177.584 -0.023 0.000 1.063 106 A CA 0.155 52.173 52.037 -0.032 0.000 0.757 106 A CB -0.144 18.843 19.000 -0.022 0.000 0.991 106 A HN 0.592 nan 8.150 nan 0.000 0.503 107 N N 0.584 119.271 118.700 -0.022 0.000 2.753 107 N HA -0.161 4.580 4.740 0.000 0.000 0.251 107 N C 0.558 176.059 175.510 -0.015 0.000 1.097 107 N CA 1.908 54.949 53.050 -0.016 0.000 0.786 107 N CB -0.751 37.730 38.487 -0.010 0.000 1.137 107 N HN 0.874 nan 8.380 nan 0.000 0.566 108 K N -0.595 119.792 120.400 -0.022 0.000 2.380 108 K HA 0.231 4.551 4.320 0.000 0.000 0.198 108 K C 0.181 176.768 176.600 -0.022 0.000 1.070 108 K CA 0.258 56.534 56.287 -0.019 0.000 1.040 108 K CB 1.289 33.779 32.500 -0.017 0.000 0.903 108 K HN -0.087 nan 8.250 nan 0.000 0.549 109 V N 1.768 121.665 119.914 -0.028 0.000 2.435 109 V HA 0.074 4.195 4.120 0.000 0.000 0.290 109 V C 0.153 176.241 176.094 -0.010 0.000 1.030 109 V CA -0.367 61.919 62.300 -0.023 0.000 0.881 109 V CB 1.667 33.464 31.823 -0.044 0.000 0.983 109 V HN 0.075 nan 8.190 nan 0.000 0.445 110 D N 3.526 123.930 120.400 0.006 0.000 2.541 110 D HA 0.248 4.888 4.640 0.000 0.000 0.261 110 D C 0.683 176.993 176.300 0.017 0.000 1.415 110 D CA 0.505 54.513 54.000 0.014 0.000 1.059 110 D CB 0.221 41.035 40.800 0.024 0.000 0.971 110 D HN 0.445 nan 8.370 nan 0.000 0.308 111 M N 0.597 120.228 119.600 0.051 0.000 2.288 111 M HA 0.359 4.839 4.480 0.000 0.000 0.334 111 M C -0.666 175.642 176.300 0.014 0.000 1.150 111 M CA -0.708 54.602 55.300 0.015 0.000 1.118 111 M CB 2.283 34.938 32.600 0.093 0.000 1.501 111 M HN -0.133 nan 8.290 nan 0.000 0.462 112 V N 1.513 121.353 119.914 -0.124 0.000 2.417 112 V HA 0.350 4.471 4.120 0.000 0.000 0.291 112 V C -1.382 174.571 176.094 -0.235 0.000 1.024 112 V CA -0.510 61.741 62.300 -0.082 0.000 0.861 112 V CB 1.026 32.798 31.823 -0.086 0.000 0.985 112 V HN 0.764 nan 8.190 nan 0.000 0.436 113 W N 4.957 126.247 121.300 -0.016 0.000 2.532 113 W HA 0.694 5.354 4.660 0.000 0.000 0.321 113 W C -0.688 175.861 176.519 0.049 0.000 1.037 113 W CA -0.590 56.756 57.345 0.001 0.000 1.220 113 W CB 1.595 31.011 29.460 -0.073 0.000 1.361 113 W HN 0.290 nan 8.180 nan 0.000 0.468 114 I N 4.447 125.183 120.570 0.278 0.000 2.315 114 I HA 0.120 4.291 4.170 0.000 0.000 0.291 114 I C 0.807 177.119 176.117 0.325 0.000 1.006 114 I CA -0.772 60.661 61.300 0.222 0.000 1.265 114 I CB 1.168 39.267 38.000 0.166 0.000 1.387 114 I HN 0.413 nan 8.210 nan 0.000 0.475 115 V N 3.525 123.569 119.914 0.216 0.000 3.276 115 V HA 0.838 4.959 4.120 0.000 0.000 0.319 115 V C 0.560 176.658 176.094 0.007 0.000 1.427 115 V CA 0.312 62.782 62.300 0.283 0.000 1.102 115 V CB -0.518 31.543 31.823 0.397 0.000 1.020 115 V HN 1.071 nan 8.190 nan 0.000 0.456 116 G N -0.654 107.868 108.800 -0.463 0.000 2.525 116 G HA2 0.343 4.303 3.960 0.000 0.000 0.685 116 G HA3 0.343 4.303 3.960 0.000 0.000 0.685 116 G C 0.076 174.797 174.900 -0.298 0.000 1.290 116 G CA -0.172 44.458 45.100 -0.784 0.000 0.915 116 G HN 1.186 nan 8.290 nan 0.000 0.548 117 G N -0.949 107.744 108.800 -0.179 0.000 2.829 117 G HA2 0.658 4.618 3.960 0.000 0.000 0.173 117 G HA3 0.658 4.618 3.960 0.000 0.000 0.173 117 G C 1.876 176.752 174.900 -0.041 0.000 1.476 117 G CA 1.354 46.394 45.100 -0.101 0.000 1.072 117 G HN 2.108 nan 8.290 nan 0.000 0.577 118 S N -0.329 115.465 115.700 0.157 0.000 2.359 118 S HA -0.166 4.304 4.470 0.000 0.000 0.223 118 S C 2.320 177.014 174.600 0.156 0.000 1.039 118 S CA 2.222 60.573 58.200 0.251 0.000 1.042 118 S CB -0.795 62.529 63.200 0.206 0.000 0.915 118 S HN 0.317 nan 8.310 nan 0.000 0.439 119 S N 1.265 117.014 115.700 0.083 0.000 2.423 119 S HA 0.046 4.516 4.470 0.000 0.000 0.231 119 S C 1.915 176.539 174.600 0.040 0.000 1.014 119 S CA 0.980 59.215 58.200 0.058 0.000 0.965 119 S CB -0.481 62.746 63.200 0.045 0.000 0.785 119 S HN 0.454 nan 8.310 nan 0.000 0.495 120 V N 0.477 120.386 119.914 -0.008 0.000 2.379 120 V HA -0.170 3.950 4.120 0.000 0.000 0.245 120 V C 1.784 177.886 176.094 0.012 0.000 1.044 120 V CA 1.499 63.773 62.300 -0.044 0.000 1.036 120 V CB -0.991 30.749 31.823 -0.139 0.000 0.664 120 V HN 0.520 nan 8.190 nan 0.000 0.453 121 Y N 0.660 121.025 120.300 0.109 0.000 2.128 121 Y HA -0.277 4.273 4.550 0.001 0.000 0.284 121 Y C 2.698 178.611 175.900 0.022 0.000 1.154 121 Y CA 1.987 60.155 58.100 0.114 0.000 1.149 121 Y CB -0.221 38.358 38.460 0.199 0.000 0.976 121 Y HN 0.142 nan 8.280 nan 0.000 0.505 122 K N 0.835 121.324 120.400 0.148 0.000 2.032 122 K HA -0.283 4.037 4.320 0.000 0.000 0.209 122 K C 2.076 178.718 176.600 0.070 0.000 1.048 122 K CA 1.935 58.252 56.287 0.050 0.000 0.927 122 K CB -0.183 32.334 32.500 0.029 0.000 0.712 122 K HN 0.379 nan 8.250 nan 0.000 0.441 123 E N -0.150 120.099 120.200 0.080 0.000 2.051 123 E HA -0.199 4.152 4.350 0.000 0.000 0.192 123 E C 1.808 178.480 176.600 0.120 0.000 0.991 123 E CA 1.169 57.620 56.400 0.086 0.000 0.799 123 E CB -0.187 29.554 29.700 0.069 0.000 0.748 123 E HN 0.420 nan 8.360 nan 0.000 0.449 124 A N 0.738 123.632 122.820 0.123 0.000 1.902 124 A HA -0.166 4.155 4.320 0.000 0.000 0.217 124 A C 2.176 179.871 177.584 0.185 0.000 1.181 124 A CA 1.681 53.800 52.037 0.136 0.000 0.623 124 A CB -0.529 18.548 19.000 0.128 0.000 0.818 124 A HN 0.340 nan 8.150 nan 0.000 0.443 125 M N -0.557 119.149 119.600 0.177 0.000 2.374 125 M HA -0.104 4.376 4.480 0.000 0.000 0.264 125 M C 1.311 177.758 176.300 0.245 0.000 1.067 125 M CA 1.142 56.573 55.300 0.219 0.000 1.103 125 M CB -0.322 32.328 32.600 0.085 0.000 1.402 125 M HN 0.497 nan 8.290 nan 0.000 0.444 126 N N -1.462 117.335 118.700 0.162 0.000 2.336 126 N HA -0.020 4.720 4.740 0.000 0.000 0.189 126 N C 0.169 175.741 175.510 0.103 0.000 1.113 126 N CA -0.274 52.843 53.050 0.112 0.000 0.858 126 N CB 0.179 38.709 38.487 0.073 0.000 0.970 126 N HN 0.261 nan 8.380 nan 0.000 0.471 127 H N 1.940 121.041 119.070 0.051 0.000 2.897 127 H HA 0.101 4.658 4.556 0.000 0.000 0.347 127 H C -2.194 173.143 175.328 0.015 0.000 1.068 127 H CA -1.179 54.888 56.048 0.031 0.000 1.426 127 H CB 0.636 30.419 29.762 0.035 0.000 1.410 127 H HN 0.013 nan 8.280 nan 0.000 0.597 128 P HA 0.232 nan 4.420 nan 0.000 0.272 128 P C 0.274 177.549 177.300 -0.041 0.000 1.230 128 P CA 0.607 63.599 63.100 -0.179 0.000 0.788 128 P CB 0.794 32.358 31.700 -0.227 0.000 0.949 129 G N 0.055 108.846 108.800 -0.014 0.000 2.615 129 G HA2 -0.177 3.783 3.960 0.000 0.000 0.218 129 G HA3 -0.177 3.783 3.960 0.000 0.000 0.218 129 G C -0.746 174.194 174.900 0.067 0.000 1.339 129 G CA -0.498 44.627 45.100 0.041 0.000 0.884 129 G HN 0.929 nan 8.290 nan 0.000 0.559 130 H N -0.081 119.000 119.070 0.020 0.000 2.803 130 H HA 0.563 5.119 4.556 0.001 0.000 0.330 130 H C -0.480 174.875 175.328 0.045 0.000 1.057 130 H CA 0.613 56.673 56.048 0.020 0.000 1.458 130 H CB 0.572 30.346 29.762 0.019 0.000 1.470 130 H HN 0.523 nan 8.280 nan 0.000 0.560 131 L N 5.380 126.240 121.223 -0.605 0.000 2.493 131 L HA 0.341 4.682 4.340 0.000 0.000 0.265 131 L C -1.013 175.669 176.870 -0.313 0.000 0.954 131 L CA -0.578 54.070 54.840 -0.320 0.000 0.844 131 L CB 2.017 44.093 42.059 0.028 0.000 1.302 131 L HN 0.604 nan 8.230 nan 0.000 0.405 132 K N 4.813 125.082 120.400 -0.219 0.000 2.221 132 K HA 0.685 5.005 4.320 0.000 0.000 0.258 132 K C -1.477 175.109 176.600 -0.024 0.000 0.944 132 K CA -0.697 55.507 56.287 -0.138 0.000 0.823 132 K CB 2.194 34.584 32.500 -0.184 0.000 1.113 132 K HN 0.421 nan 8.250 nan 0.000 0.431 133 L N 3.345 124.526 121.223 -0.070 0.000 2.319 133 L HA 0.471 4.812 4.340 0.000 0.000 0.281 133 L C -0.846 176.004 176.870 -0.033 0.000 1.005 133 L CA -0.790 54.068 54.840 0.029 0.000 0.828 133 L CB 0.536 42.550 42.059 -0.075 0.000 1.227 133 L HN 0.437 nan 8.230 nan 0.000 0.415 134 F N 3.185 123.235 119.950 0.167 0.000 2.335 134 F HA 0.391 4.919 4.527 0.001 0.000 0.365 134 F C 0.134 176.055 175.800 0.201 0.000 1.122 134 F CA -0.577 57.562 58.000 0.231 0.000 1.151 134 F CB 1.383 40.579 39.000 0.327 0.000 1.282 134 F HN 0.084 nan 8.300 nan 0.000 0.513 135 V N 2.871 122.949 119.914 0.274 0.000 2.378 135 V HA 0.301 4.422 4.120 0.000 0.000 0.288 135 V C -0.002 176.190 176.094 0.163 0.000 1.016 135 V CA -0.736 61.635 62.300 0.117 0.000 0.840 135 V CB 1.609 33.473 31.823 0.067 0.000 0.994 135 V HN 0.635 nan 8.190 nan 0.000 0.431 136 T N 6.034 120.659 114.554 0.118 0.000 2.729 136 T HA 0.324 4.674 4.350 0.000 0.000 0.296 136 T C 0.260 174.906 174.700 -0.089 0.000 0.928 136 T CA -0.504 61.620 62.100 0.040 0.000 1.045 136 T CB 0.176 69.040 68.868 -0.007 0.000 0.902 136 T HN 0.366 nan 8.240 nan 0.000 0.500 137 R N 3.643 124.103 120.500 -0.066 0.000 2.205 137 R HA 0.276 4.617 4.340 0.000 0.000 0.342 137 R C -0.100 176.132 176.300 -0.113 0.000 1.058 137 R CA -0.578 55.477 56.100 -0.074 0.000 0.904 137 R CB 0.292 30.583 30.300 -0.015 0.000 1.089 137 R HN 0.551 nan 8.270 nan 0.000 0.471 138 I N 5.051 125.492 120.570 -0.215 0.000 2.363 138 I HA 0.083 4.253 4.170 0.000 0.000 0.292 138 I C 1.237 177.307 176.117 -0.078 0.000 1.075 138 I CA -0.039 61.113 61.300 -0.247 0.000 1.333 138 I CB 0.581 38.199 38.000 -0.637 0.000 1.415 138 I HN 0.435 nan 8.210 nan 0.000 0.502 139 M N 7.068 126.649 119.600 -0.031 0.000 3.092 139 M HA 0.107 4.587 4.480 0.000 0.000 0.228 139 M C 0.187 176.481 176.300 -0.009 0.000 1.301 139 M CA 0.199 55.489 55.300 -0.017 0.000 1.216 139 M CB -0.348 32.232 32.600 -0.033 0.000 1.356 139 M HN 0.598 nan 8.290 nan 0.000 0.463 140 Q N -2.408 117.397 119.800 0.008 0.000 2.630 140 Q HA 0.423 4.763 4.340 0.000 0.000 0.295 140 Q C -1.730 174.252 176.000 -0.029 0.000 0.944 140 Q CA -1.246 54.529 55.803 -0.048 0.000 0.766 140 Q CB 1.164 29.820 28.738 -0.137 0.000 1.471 140 Q HN -0.069 nan 8.270 nan 0.000 0.416 141 D N 0.377 120.715 120.400 -0.103 0.000 2.341 141 D HA 0.521 5.161 4.640 0.000 0.000 0.245 141 D C -1.207 174.961 176.300 -0.219 0.000 1.106 141 D CA 0.478 54.457 54.000 -0.036 0.000 0.905 141 D CB 0.466 41.253 40.800 -0.021 0.000 1.202 141 D HN 0.291 nan 8.370 nan 0.000 0.426 142 F N 0.111 120.149 119.950 0.147 0.000 2.591 142 F HA 0.186 4.713 4.527 0.001 0.000 0.309 142 F C 0.537 176.406 175.800 0.115 0.000 1.098 142 F CA -0.953 57.138 58.000 0.151 0.000 0.937 142 F CB 1.502 40.655 39.000 0.254 0.000 1.250 142 F HN 0.068 nan 8.300 nan 0.000 0.447 143 E N 1.924 122.275 120.200 0.253 0.000 2.480 143 E HA 0.301 4.651 4.350 0.000 0.000 0.258 143 E C -0.739 175.921 176.600 0.100 0.000 0.984 143 E CA 0.301 56.796 56.400 0.159 0.000 0.930 143 E CB 0.650 30.418 29.700 0.112 0.000 0.936 143 E HN 0.428 nan 8.360 nan 0.000 0.466 144 S N 1.769 117.497 115.700 0.046 0.000 2.595 144 S HA 0.204 4.674 4.470 0.000 0.000 0.281 144 S C -0.437 174.048 174.600 -0.192 0.000 1.117 144 S CA -0.921 57.173 58.200 -0.176 0.000 0.873 144 S CB 1.346 64.291 63.200 -0.425 0.000 1.108 144 S HN 0.686 nan 8.310 nan 0.000 0.477 145 D N -0.813 119.430 120.400 -0.261 0.000 2.500 145 D HA 0.192 4.833 4.640 0.000 0.000 0.217 145 D C -0.250 175.974 176.300 -0.128 0.000 1.159 145 D CA 0.001 53.949 54.000 -0.086 0.000 0.828 145 D CB 0.336 41.131 40.800 -0.008 0.000 1.039 145 D HN 0.348 nan 8.370 nan 0.000 0.512 146 T N -0.033 114.252 114.554 -0.448 0.000 2.952 146 T HA 0.581 4.931 4.350 0.000 0.000 0.305 146 T C -1.175 173.232 174.700 -0.488 0.000 1.064 146 T CA -0.527 61.435 62.100 -0.231 0.000 1.008 146 T CB 1.389 70.199 68.868 -0.096 0.000 1.078 146 T HN -0.073 nan 8.240 nan 0.000 0.459 147 F N 1.121 121.152 119.950 0.136 0.000 2.603 147 F HA 0.713 5.241 4.527 0.001 0.000 0.317 147 F C -0.598 175.342 175.800 0.233 0.000 1.066 147 F CA -1.370 56.732 58.000 0.170 0.000 0.941 147 F CB 1.441 40.513 39.000 0.120 0.000 1.291 147 F HN 0.508 nan 8.300 nan 0.000 0.472 148 F N 3.612 123.719 119.950 0.262 0.000 2.404 148 F HA 0.610 5.137 4.527 0.000 0.000 0.339 148 F C -2.354 173.506 175.800 0.101 0.000 1.105 148 F CA -3.060 55.018 58.000 0.130 0.000 1.087 148 F CB 0.910 39.921 39.000 0.019 0.000 1.143 148 F HN 0.147 nan 8.300 nan 0.000 0.491 149 P HA 0.028 nan 4.420 nan 0.000 0.268 149 P C -0.876 176.158 177.300 -0.444 0.000 1.204 149 P CA -0.155 62.705 63.100 -0.399 0.000 0.768 149 P CB 0.447 31.903 31.700 -0.407 0.000 0.842 150 E N 3.977 124.066 120.200 -0.186 0.000 2.398 150 E HA 0.056 4.406 4.350 0.000 0.000 0.263 150 E C -0.670 175.830 176.600 -0.166 0.000 1.046 150 E CA -0.170 56.163 56.400 -0.112 0.000 0.908 150 E CB 0.472 30.147 29.700 -0.042 0.000 0.963 150 E HN 0.340 nan 8.360 nan 0.000 0.431 151 I N 2.854 123.330 120.570 -0.157 0.000 2.416 151 I HA -0.019 4.151 4.170 0.000 0.000 0.288 151 I C 0.447 176.526 176.117 -0.064 0.000 1.051 151 I CA -0.293 60.878 61.300 -0.215 0.000 1.375 151 I CB 0.706 38.447 38.000 -0.432 0.000 1.407 151 I HN 0.493 nan 8.210 nan 0.000 0.516 152 D N 7.143 127.566 120.400 0.038 0.000 2.352 152 D HA 0.128 4.768 4.640 0.000 0.000 0.245 152 D C 0.744 177.138 176.300 0.156 0.000 1.224 152 D CA 0.036 54.092 54.000 0.092 0.000 0.879 152 D CB 0.935 41.792 40.800 0.095 0.000 1.057 152 D HN 0.426 nan 8.370 nan 0.000 0.491 153 L N 2.978 124.268 121.223 0.111 0.000 2.552 153 L HA -0.003 4.337 4.340 0.000 0.000 0.227 153 L C 1.911 178.834 176.870 0.088 0.000 1.146 153 L CA 0.213 55.132 54.840 0.132 0.000 0.858 153 L CB -0.096 42.034 42.059 0.118 0.000 0.969 153 L HN 0.393 nan 8.230 nan 0.000 0.451 154 E N 0.968 121.203 120.200 0.059 0.000 2.153 154 E HA -0.197 4.153 4.350 0.000 0.000 0.194 154 E C 1.971 178.572 176.600 0.000 0.000 0.988 154 E CA 1.461 57.877 56.400 0.027 0.000 0.811 154 E CB 0.239 29.949 29.700 0.016 0.000 0.746 154 E HN 0.353 nan 8.360 nan 0.000 0.466 155 K N -1.600 118.796 120.400 -0.008 0.000 2.240 155 K HA 0.086 4.406 4.320 0.000 0.000 0.202 155 K C -0.038 176.428 176.600 -0.224 0.000 1.053 155 K CA 0.151 56.349 56.287 -0.149 0.000 0.973 155 K CB 0.266 32.627 32.500 -0.231 0.000 0.924 155 K HN 0.024 nan 8.250 nan 0.000 0.477 156 Y N 1.702 122.028 120.300 0.042 0.000 2.352 156 Y HA 0.248 4.799 4.550 0.000 0.000 0.326 156 Y C -0.144 175.839 175.900 0.138 0.000 1.166 156 Y CA -0.402 57.751 58.100 0.089 0.000 1.182 156 Y CB 1.235 39.748 38.460 0.089 0.000 1.216 156 Y HN -0.262 nan 8.280 nan 0.000 0.474 157 K N 2.454 123.033 120.400 0.297 0.000 2.270 157 K HA 0.397 4.717 4.320 0.000 0.000 0.255 157 K C -1.513 175.174 176.600 0.145 0.000 0.936 157 K CA -1.053 55.350 56.287 0.193 0.000 0.809 157 K CB 1.877 34.435 32.500 0.096 0.000 1.131 157 K HN 0.412 nan 8.250 nan 0.000 0.427 158 L N 4.653 125.882 121.223 0.010 0.000 2.361 158 L HA 0.217 4.558 4.340 0.000 0.000 0.278 158 L C -0.984 175.774 176.870 -0.186 0.000 1.113 158 L CA 0.178 54.797 54.840 -0.368 0.000 0.849 158 L CB 0.132 41.974 42.059 -0.362 0.000 1.155 158 L HN 0.490 nan 8.230 nan 0.000 0.452 159 L N 7.884 128.987 121.223 -0.201 0.000 2.331 159 L HA 0.276 4.617 4.340 0.000 0.000 0.278 159 L C -1.182 175.655 176.870 -0.054 0.000 1.106 159 L CA -1.495 53.307 54.840 -0.064 0.000 0.824 159 L CB 0.487 42.547 42.059 0.001 0.000 1.142 159 L HN 0.563 nan 8.230 nan 0.000 0.443 160 P HA -0.106 nan 4.420 nan 0.000 0.218 160 P C -0.263 177.050 177.300 0.022 0.000 1.149 160 P CA 1.027 64.125 63.100 -0.004 0.000 0.817 160 P CB 0.283 31.988 31.700 0.007 0.000 0.785 161 E N -2.998 117.235 120.200 0.055 0.000 2.454 161 E HA 0.410 4.760 4.350 0.000 0.000 0.279 161 E C -1.647 175.063 176.600 0.184 0.000 1.029 161 E CA -0.963 55.495 56.400 0.096 0.000 0.831 161 E CB 1.179 30.919 29.700 0.068 0.000 1.405 161 E HN -0.130 nan 8.360 nan 0.000 0.463 162 Y N 0.272 120.599 120.300 0.045 0.000 2.441 162 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 162 Y C -2.750 173.204 175.900 0.090 0.000 1.061 162 Y CA -1.948 56.193 58.100 0.067 0.000 1.032 162 Y CB 2.218 40.724 38.460 0.077 0.000 1.266 162 Y HN 0.411 nan 8.280 nan 0.000 0.441 163 P HA 0.233 nan 4.420 nan 0.000 0.264 163 P C 0.528 177.823 177.300 -0.008 0.000 1.193 163 P CA 1.917 64.919 63.100 -0.163 0.000 0.763 163 P CB 0.630 32.177 31.700 -0.255 0.000 0.810 164 G N 1.234 110.073 108.800 0.064 0.000 2.176 164 G HA2 -0.182 3.778 3.960 0.000 0.000 0.253 164 G HA3 -0.182 3.778 3.960 0.000 0.000 0.253 164 G C -0.113 174.895 174.900 0.180 0.000 0.979 164 G CA -0.106 45.060 45.100 0.110 0.000 0.641 164 G HN 0.549 nan 8.290 nan 0.000 0.530 165 V N 2.128 122.183 119.914 0.236 0.000 2.448 165 V HA 0.572 4.693 4.120 0.000 0.000 0.295 165 V C 0.869 177.078 176.094 0.193 0.000 1.025 165 V CA -0.918 61.533 62.300 0.253 0.000 0.859 165 V CB 1.716 33.771 31.823 0.385 0.000 0.988 165 V HN 0.333 nan 8.190 nan 0.000 0.431 166 L N 3.185 124.517 121.223 0.183 0.000 2.456 166 L HA 0.195 4.535 4.340 0.000 0.000 0.272 166 L C 1.335 178.334 176.870 0.214 0.000 1.189 166 L CA 0.300 55.259 54.840 0.199 0.000 0.846 166 L CB 0.897 43.102 42.059 0.242 0.000 1.111 166 L HN 0.728 nan 8.230 nan 0.000 0.475 167 S N -0.468 115.306 115.700 0.125 0.000 2.483 167 S HA 0.033 4.503 4.470 0.000 0.000 0.221 167 S C 0.282 174.902 174.600 0.033 0.000 1.030 167 S CA -0.119 58.131 58.200 0.083 0.000 0.925 167 S CB 0.119 63.352 63.200 0.056 0.000 0.795 167 S HN 0.638 nan 8.310 nan 0.000 0.511 168 D N 1.518 121.925 120.400 0.013 0.000 2.329 168 D HA 0.243 4.883 4.640 0.000 0.000 0.246 168 D C -0.041 176.197 176.300 -0.103 0.000 1.111 168 D CA -0.210 53.768 54.000 -0.036 0.000 0.941 168 D CB 0.873 41.653 40.800 -0.033 0.000 1.169 168 D HN -0.104 nan 8.370 nan 0.000 0.441 169 V N 2.586 122.421 119.914 -0.131 0.000 2.599 169 V HA -0.053 4.067 4.120 0.000 0.000 0.300 169 V C 0.673 176.587 176.094 -0.300 0.000 1.034 169 V CA 0.148 62.317 62.300 -0.218 0.000 1.115 169 V CB 0.437 32.161 31.823 -0.166 0.000 0.934 169 V HN 0.327 nan 8.190 nan 0.000 0.485 170 Q N 3.557 123.031 119.800 -0.544 0.000 2.215 170 Q HA 0.614 4.955 4.340 0.000 0.000 0.256 170 Q C -0.411 175.182 176.000 -0.679 0.000 0.972 170 Q CA -0.491 54.900 55.803 -0.686 0.000 0.889 170 Q CB 2.388 30.389 28.738 -1.229 0.000 1.281 170 Q HN 0.833 nan 8.270 nan 0.000 0.456 171 E N 0.734 120.669 120.200 -0.440 0.000 2.278 171 E HA 0.332 4.683 4.350 0.000 0.000 0.272 171 E C -1.480 175.059 176.600 -0.103 0.000 0.890 171 E CA -0.076 56.177 56.400 -0.246 0.000 0.770 171 E CB 1.414 31.028 29.700 -0.144 0.000 1.212 171 E HN 0.446 nan 8.360 nan 0.000 0.415 172 E N 3.118 123.328 120.200 0.016 0.000 2.292 172 E HA 0.234 4.584 4.350 0.000 0.000 0.272 172 E C -0.863 175.793 176.600 0.093 0.000 0.881 172 E CA -0.957 55.499 56.400 0.093 0.000 0.754 172 E CB 1.465 31.290 29.700 0.207 0.000 1.201 172 E HN 0.375 nan 8.360 nan 0.000 0.425 173 K N 0.951 121.394 120.400 0.071 0.000 3.035 173 K HA -0.259 4.061 4.320 0.000 0.000 0.262 173 K C 0.608 177.251 176.600 0.071 0.000 1.024 173 K CA 1.066 57.395 56.287 0.070 0.000 0.748 173 K CB -1.952 30.598 32.500 0.083 0.000 1.247 173 K HN 1.131 nan 8.250 nan 0.000 0.482 174 G N -0.448 108.382 108.800 0.050 0.000 2.168 174 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 174 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 174 G C 0.212 175.142 174.900 0.051 0.000 0.977 174 G CA 0.501 45.626 45.100 0.040 0.000 0.659 174 G HN 0.428 nan 8.290 nan 0.000 0.533 175 I N 0.774 121.390 120.570 0.075 0.000 2.362 175 I HA 0.343 4.513 4.170 0.000 0.000 0.289 175 I C 0.369 176.519 176.117 0.055 0.000 0.994 175 I CA -0.749 60.611 61.300 0.099 0.000 1.158 175 I CB 1.517 39.614 38.000 0.162 0.000 1.315 175 I HN -0.070 nan 8.210 nan 0.000 0.451 176 K N 6.572 126.972 120.400 -0.000 0.000 2.205 176 K HA 0.507 4.827 4.320 0.000 0.000 0.279 176 K C -1.205 175.364 176.600 -0.052 0.000 1.027 176 K CA -0.385 55.842 56.287 -0.100 0.000 0.932 176 K CB 1.173 33.612 32.500 -0.100 0.000 1.032 176 K HN 0.492 nan 8.250 nan 0.000 0.466 177 Y N -0.871 119.295 120.300 -0.223 0.000 2.638 177 Y HA 0.518 5.068 4.550 0.000 0.000 0.335 177 Y C -1.452 174.219 175.900 -0.382 0.000 1.155 177 Y CA -1.505 56.411 58.100 -0.306 0.000 1.046 177 Y CB 1.247 39.474 38.460 -0.387 0.000 1.303 177 Y HN 0.499 nan 8.280 nan 0.000 0.460 178 K N 1.043 121.339 120.400 -0.174 0.000 2.502 178 K HA 0.631 4.951 4.320 0.000 0.000 0.257 178 K C -2.122 174.349 176.600 -0.215 0.000 0.938 178 K CA -0.754 55.364 56.287 -0.281 0.000 0.819 178 K CB 2.321 34.734 32.500 -0.146 0.000 1.333 178 K HN 0.629 nan 8.250 nan 0.000 0.434 179 F N 1.548 121.494 119.950 -0.007 0.000 2.411 179 F HA 0.300 4.828 4.527 0.001 0.000 0.355 179 F C 0.292 176.098 175.800 0.010 0.000 1.117 179 F CA -0.451 57.531 58.000 -0.031 0.000 1.139 179 F CB 1.398 40.307 39.000 -0.151 0.000 1.120 179 F HN 0.407 nan 8.300 nan 0.000 0.493 180 E N 2.116 122.441 120.200 0.209 0.000 2.244 180 E HA 0.667 5.018 4.350 0.000 0.000 0.266 180 E C -1.314 175.278 176.600 -0.012 0.000 0.914 180 E CA -1.062 55.368 56.400 0.050 0.000 0.794 180 E CB 3.055 32.771 29.700 0.028 0.000 1.210 180 E HN 0.254 nan 8.360 nan 0.000 0.414 181 V N 2.637 122.409 119.914 -0.237 0.000 2.525 181 V HA 0.333 4.454 4.120 0.000 0.000 0.299 181 V C -1.331 174.487 176.094 -0.460 0.000 1.034 181 V CA -0.846 61.193 62.300 -0.436 0.000 0.863 181 V CB 0.567 32.006 31.823 -0.640 0.000 0.999 181 V HN 0.573 nan 8.190 nan 0.000 0.423 182 Y N 2.142 122.298 120.300 -0.241 0.000 2.487 182 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 182 Y C 0.261 176.141 175.900 -0.032 0.000 1.076 182 Y CA -0.717 57.338 58.100 -0.076 0.000 1.115 182 Y CB 1.934 40.356 38.460 -0.063 0.000 1.235 182 Y HN 0.670 nan 8.280 nan 0.000 0.468 183 E N 2.015 122.375 120.200 0.267 0.000 2.331 183 E HA 0.458 4.808 4.350 0.000 0.000 0.275 183 E C -1.792 174.887 176.600 0.131 0.000 0.895 183 E CA -1.047 55.453 56.400 0.166 0.000 0.753 183 E CB 1.792 31.545 29.700 0.089 0.000 1.216 183 E HN 0.654 nan 8.360 nan 0.000 0.434 184 K N 2.334 122.684 120.400 -0.083 0.000 2.385 184 K HA 0.503 4.823 4.320 0.000 0.000 0.248 184 K C -0.429 176.118 176.600 -0.088 0.000 0.955 184 K CA -0.829 55.307 56.287 -0.252 0.000 0.816 184 K CB 1.633 33.702 32.500 -0.718 0.000 1.250 184 K HN 0.309 nan 8.250 nan 0.000 0.434 185 N N 0.440 119.127 118.700 -0.021 0.000 2.227 185 N HA 0.075 4.816 4.740 0.000 0.000 0.196 185 N C -0.899 174.634 175.510 0.038 0.000 1.142 185 N CA 0.257 53.361 53.050 0.090 0.000 0.887 185 N CB 0.588 39.129 38.487 0.089 0.000 1.022 185 N HN 0.619 nan 8.380 nan 0.000 0.500 186 D N 0.000 120.382 120.400 -0.030 0.000 6.856 186 D HA 0.000 4.640 4.640 0.000 0.000 0.175 186 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 186 D CB 0.000 40.779 40.800 -0.036 0.000 0.688 186 D HN 0.000 nan 8.370 nan 0.000 0.683