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 3izs_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSVEPVVVID GKGHLVGRLA SVVAKQLLNG QKIVVVRAEE LNISGEFFRN DATA SEQUENCE KLKYHDFLRK ATAFNKTRGP FHFRAPSRIF YKALRGMVSH KTARGKAALE DATA SEQUENCE RLKVFEGIPP PYDKKKRVVV PQALRVLRLK PGRKYTTLGK LSTSVGWKYE DATA SEQUENCE DVVAKLEAKR KVSSAEYYAK KRAFTKKVAS ANATAAESDV AKQLAALGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 S N 2.648 118.338 115.700 -0.017 0.000 2.822 2 S HA 0.271 4.741 4.470 -0.000 0.000 0.251 2 S C -0.198 174.395 174.600 -0.011 0.000 0.946 2 S CA 0.031 58.223 58.200 -0.013 0.000 1.377 2 S CB 0.367 63.562 63.200 -0.008 0.000 1.230 2 S HN 0.510 nan 8.310 nan 0.000 0.671 3 V N 1.243 121.149 119.914 -0.013 0.000 4.410 3 V HA 0.533 4.653 4.120 -0.000 0.000 0.268 3 V C 0.500 176.587 176.094 -0.011 0.000 1.081 3 V CA -0.189 62.105 62.300 -0.011 0.000 0.733 3 V CB 0.162 31.978 31.823 -0.011 0.000 1.170 3 V HN 0.284 nan 8.190 nan 0.000 0.374 4 E N 1.146 121.340 120.200 -0.010 0.000 3.896 4 E HA 0.391 4.741 4.350 -0.000 0.000 0.217 4 E C -2.238 174.357 176.600 -0.009 0.000 1.150 4 E CA -0.641 55.754 56.400 -0.008 0.000 1.338 4 E CB 0.517 30.215 29.700 -0.005 0.000 1.242 4 E HN 0.676 nan 8.360 nan 0.000 0.435 5 P HA 0.028 nan 4.420 nan 0.000 0.535 5 P C 0.773 178.056 177.300 -0.028 0.000 0.961 5 P CA -0.073 63.018 63.100 -0.015 0.000 2.508 5 P CB 0.404 32.097 31.700 -0.011 0.000 1.142 6 V N 0.317 120.210 119.914 -0.036 0.000 2.233 6 V HA -0.190 3.930 4.120 -0.000 0.000 0.252 6 V C 1.294 177.334 176.094 -0.090 0.000 1.063 6 V CA 1.812 64.078 62.300 -0.056 0.000 1.032 6 V CB -0.806 30.986 31.823 -0.052 0.000 0.645 6 V HN -0.013 nan 8.190 nan 0.000 0.446 7 V N 0.778 120.642 119.914 -0.085 0.000 2.350 7 V HA 0.547 4.667 4.120 -0.000 0.000 0.276 7 V C -0.440 175.597 176.094 -0.096 0.000 1.028 7 V CA -0.134 62.125 62.300 -0.069 0.000 0.860 7 V CB 1.546 33.343 31.823 -0.043 0.000 0.990 7 V HN 0.180 nan 8.190 nan 0.000 0.453 8 V N 7.471 127.324 119.914 -0.102 0.000 2.638 8 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 8 V C -0.902 175.141 176.094 -0.084 0.000 1.052 8 V CA -0.482 61.753 62.300 -0.109 0.000 0.885 8 V CB 1.881 33.611 31.823 -0.155 0.000 0.999 8 V HN 0.794 nan 8.190 nan 0.000 0.424 9 I N 4.702 125.218 120.570 -0.090 0.000 2.608 9 I HA 0.565 4.735 4.170 -0.000 0.000 0.295 9 I C -1.212 174.817 176.117 -0.147 0.000 1.049 9 I CA -0.544 60.677 61.300 -0.131 0.000 1.063 9 I CB 2.087 39.998 38.000 -0.148 0.000 1.248 9 I HN 0.635 nan 8.210 nan 0.000 0.424 10 D N 4.616 124.892 120.400 -0.205 0.000 2.274 10 D HA 0.278 4.918 4.640 -0.000 0.000 0.239 10 D C 0.661 176.749 176.300 -0.353 0.000 1.104 10 D CA -0.088 53.806 54.000 -0.176 0.000 0.840 10 D CB 2.151 42.901 40.800 -0.085 0.000 1.100 10 D HN 0.821 nan 8.370 nan 0.000 0.477 11 G N 3.642 112.348 108.800 -0.157 0.000 2.623 11 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.214 11 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.214 11 G C 0.923 175.951 174.900 0.212 0.000 1.138 11 G CA -0.093 44.968 45.100 -0.066 0.000 0.794 11 G HN 0.453 nan 8.290 nan 0.000 0.535 12 K N 1.275 121.813 120.400 0.231 0.000 2.405 12 K HA 0.201 4.521 4.320 -0.000 0.000 0.276 12 K C 1.304 178.016 176.600 0.186 0.000 1.099 12 K CA 0.674 57.081 56.287 0.201 0.000 1.120 12 K CB -0.481 32.100 32.500 0.136 0.000 0.877 12 K HN 0.266 nan 8.250 nan 0.000 0.472 13 G N 3.327 112.184 108.800 0.096 0.000 2.187 13 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.261 13 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.261 13 G C -0.385 174.434 174.900 -0.135 0.000 1.000 13 G CA 0.607 45.696 45.100 -0.017 0.000 0.718 13 G HN 0.830 nan 8.290 nan 0.000 0.519 14 H N -1.067 118.017 119.070 0.024 0.000 2.508 14 H HA 0.618 5.174 4.556 -0.000 0.000 0.358 14 H C 0.987 176.347 175.328 0.054 0.000 1.212 14 H CA -0.513 55.551 56.048 0.027 0.000 1.356 14 H CB 0.712 30.485 29.762 0.018 0.000 1.525 14 H HN 0.178 nan 8.280 nan 0.000 0.578 15 L N 2.044 123.358 121.223 0.151 0.000 2.290 15 L HA 0.022 4.362 4.340 -0.000 0.000 0.284 15 L C 1.032 178.016 176.870 0.191 0.000 1.078 15 L CA -0.388 54.534 54.840 0.136 0.000 0.815 15 L CB 1.096 43.213 42.059 0.097 0.000 1.162 15 L HN 0.533 nan 8.230 nan 0.000 0.435 16 V N 3.609 123.648 119.914 0.209 0.000 2.287 16 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 16 V C 2.167 178.416 176.094 0.258 0.000 1.053 16 V CA 2.414 64.883 62.300 0.282 0.000 1.027 16 V CB -0.719 31.260 31.823 0.260 0.000 0.646 16 V HN 1.079 nan 8.190 nan 0.000 0.447 17 G N -0.553 108.346 108.800 0.164 0.000 2.403 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 17 G C 1.674 176.636 174.900 0.103 0.000 1.154 17 G CA 0.728 45.890 45.100 0.103 0.000 0.784 17 G HN 0.392 nan 8.290 nan 0.000 0.538 18 R N 0.276 120.847 120.500 0.119 0.000 2.075 18 R HA 0.149 4.489 4.340 -0.000 0.000 0.232 18 R C 2.394 178.775 176.300 0.135 0.000 1.126 18 R CA 1.086 57.251 56.100 0.109 0.000 0.963 18 R CB -0.930 29.431 30.300 0.102 0.000 0.858 18 R HN 0.371 nan 8.270 nan 0.000 0.435 19 L N -0.298 121.043 121.223 0.198 0.000 2.046 19 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 19 L C 2.082 179.124 176.870 0.287 0.000 1.077 19 L CA 1.762 56.729 54.840 0.213 0.000 0.747 19 L CB -0.448 41.717 42.059 0.177 0.000 0.896 19 L HN 0.315 nan 8.230 nan 0.000 0.432 20 A N -1.270 121.743 122.820 0.322 0.000 1.969 20 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 20 A C 2.353 179.969 177.584 0.054 0.000 1.169 20 A CA 1.808 53.932 52.037 0.145 0.000 0.635 20 A CB -0.633 18.261 19.000 -0.177 0.000 0.810 20 A HN 0.520 nan 8.150 nan 0.000 0.445 21 S N -0.498 115.234 115.700 0.054 0.000 2.348 21 S HA -0.140 4.330 4.470 -0.000 0.000 0.221 21 S C 1.890 176.509 174.600 0.032 0.000 1.033 21 S CA 1.494 59.712 58.200 0.029 0.000 1.010 21 S CB -0.526 62.696 63.200 0.036 0.000 0.891 21 S HN 0.328 nan 8.310 nan 0.000 0.442 22 V N 1.382 121.326 119.914 0.050 0.000 2.358 22 V HA -0.104 4.016 4.120 -0.000 0.000 0.246 22 V C 2.297 178.417 176.094 0.043 0.000 1.047 22 V CA 1.230 63.554 62.300 0.041 0.000 1.035 22 V CB -0.485 31.362 31.823 0.040 0.000 0.658 22 V HN 0.311 nan 8.190 nan 0.000 0.452 23 V N 0.139 120.100 119.914 0.078 0.000 2.343 23 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 23 V C 2.664 178.788 176.094 0.050 0.000 1.051 23 V CA 2.078 64.432 62.300 0.091 0.000 1.036 23 V CB -0.960 30.990 31.823 0.211 0.000 0.654 23 V HN 0.577 nan 8.190 nan 0.000 0.451 24 A N -0.090 122.745 122.820 0.025 0.000 1.902 24 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 24 A C 2.222 179.800 177.584 -0.009 0.000 1.181 24 A CA 2.292 54.321 52.037 -0.013 0.000 0.623 24 A CB -0.494 18.484 19.000 -0.037 0.000 0.818 24 A HN 0.453 nan 8.150 nan 0.000 0.443 25 K N -0.105 120.294 120.400 -0.001 0.000 2.057 25 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 25 K C 2.143 178.743 176.600 -0.001 0.000 1.050 25 K CA 2.001 58.286 56.287 -0.003 0.000 0.935 25 K CB -0.456 32.045 32.500 0.001 0.000 0.715 25 K HN 0.538 nan 8.250 nan 0.000 0.439 26 Q N -0.208 119.595 119.800 0.005 0.000 2.124 26 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 26 Q C 1.920 177.921 176.000 0.001 0.000 0.977 26 Q CA 1.418 57.223 55.803 0.003 0.000 0.850 26 Q CB -0.035 28.707 28.738 0.007 0.000 0.901 26 Q HN 0.335 nan 8.270 nan 0.000 0.429 27 L N -0.206 121.018 121.223 0.002 0.000 2.093 27 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 27 L C 2.164 179.029 176.870 -0.008 0.000 1.085 27 L CA 0.756 55.595 54.840 -0.001 0.000 0.755 27 L CB -0.320 41.737 42.059 -0.003 0.000 0.904 27 L HN 0.302 nan 8.230 nan 0.000 0.435 28 L N -0.290 120.926 121.223 -0.012 0.000 2.093 28 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 28 L C 2.225 179.089 176.870 -0.010 0.000 1.085 28 L CA 0.896 55.728 54.840 -0.014 0.000 0.755 28 L CB -0.638 41.410 42.059 -0.019 0.000 0.904 28 L HN 0.378 nan 8.230 nan 0.000 0.435 29 N N 0.304 119.000 118.700 -0.007 0.000 2.364 29 N HA -0.112 4.628 4.740 -0.000 0.000 0.183 29 N C 1.466 176.974 175.510 -0.004 0.000 1.022 29 N CA 1.391 54.438 53.050 -0.005 0.000 0.883 29 N CB 0.047 38.532 38.487 -0.004 0.000 0.965 29 N HN 0.495 nan 8.380 nan 0.000 0.438 30 G N -0.414 108.384 108.800 -0.003 0.000 2.175 30 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.182 30 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.182 30 G C -0.139 174.761 174.900 0.001 0.000 1.003 30 G CA -0.428 44.671 45.100 -0.001 0.000 0.666 30 G HN 0.151 nan 8.290 nan 0.000 0.506 31 Q N 0.482 120.282 119.800 0.000 0.000 2.317 31 Q HA 0.494 4.834 4.340 -0.000 0.000 0.229 31 Q C 0.154 176.157 176.000 0.005 0.000 0.984 31 Q CA 0.009 55.812 55.803 -0.000 0.000 0.911 31 Q CB 0.873 29.609 28.738 -0.004 0.000 1.217 31 Q HN 0.493 nan 8.270 nan 0.000 0.501 32 K N 1.411 121.814 120.400 0.005 0.000 2.339 32 K HA 0.525 4.845 4.320 -0.000 0.000 0.264 32 K C -0.432 176.171 176.600 0.005 0.000 0.986 32 K CA -0.426 55.869 56.287 0.013 0.000 0.866 32 K CB 1.343 33.856 32.500 0.021 0.000 1.103 32 K HN 0.563 nan 8.250 nan 0.000 0.441 33 I N 2.017 122.595 120.570 0.013 0.000 2.530 33 I HA 0.303 4.473 4.170 -0.000 0.000 0.297 33 I C -1.168 174.956 176.117 0.013 0.000 1.011 33 I CA -1.157 60.144 61.300 0.002 0.000 1.107 33 I CB 1.796 39.802 38.000 0.010 0.000 1.285 33 I HN 0.279 nan 8.210 nan 0.000 0.436 34 V N 7.698 127.611 119.914 -0.002 0.000 2.378 34 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 34 V C -0.321 175.777 176.094 0.006 0.000 1.016 34 V CA -0.652 61.676 62.300 0.046 0.000 0.840 34 V CB 1.452 33.318 31.823 0.072 0.000 0.994 34 V HN 0.419 nan 8.190 nan 0.000 0.431 35 V N 6.070 125.969 119.914 -0.025 0.000 2.407 35 V HA 0.565 4.685 4.120 -0.000 0.000 0.278 35 V C -0.007 176.066 176.094 -0.036 0.000 1.037 35 V CA -0.398 61.828 62.300 -0.123 0.000 0.900 35 V CB 1.634 33.254 31.823 -0.338 0.000 0.983 35 V HN 0.620 nan 8.190 nan 0.000 0.459 36 V N 4.749 124.651 119.914 -0.019 0.000 2.864 36 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 36 V C 0.182 176.286 176.094 0.015 0.000 1.073 36 V CA -1.184 61.160 62.300 0.073 0.000 0.956 36 V CB 1.738 33.623 31.823 0.103 0.000 1.023 36 V HN 0.888 nan 8.190 nan 0.000 0.435 37 R N 0.686 121.223 120.500 0.062 0.000 3.407 37 R HA -0.176 4.164 4.340 -0.000 0.000 0.277 37 R C 1.115 177.441 176.300 0.044 0.000 1.119 37 R CA 0.626 56.760 56.100 0.057 0.000 0.750 37 R CB -2.044 28.291 30.300 0.058 0.000 1.258 37 R HN 1.020 nan 8.270 nan 0.000 0.432 38 A N 1.451 124.298 122.820 0.044 0.000 1.933 38 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 38 A C 2.166 179.801 177.584 0.086 0.000 1.175 38 A CA 1.612 53.670 52.037 0.034 0.000 0.628 38 A CB -0.257 18.773 19.000 0.051 0.000 0.814 38 A HN 0.627 nan 8.150 nan 0.000 0.444 39 E N 0.733 121.002 120.200 0.116 0.000 2.150 39 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 39 E C 1.285 177.969 176.600 0.140 0.000 0.985 39 E CA 1.474 57.967 56.400 0.156 0.000 0.814 39 E CB -0.602 29.211 29.700 0.189 0.000 0.752 39 E HN 0.764 nan 8.360 nan 0.000 0.466 40 E N 0.471 120.740 120.200 0.116 0.000 2.427 40 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 40 E C 0.088 176.761 176.600 0.122 0.000 1.028 40 E CA -0.258 56.211 56.400 0.115 0.000 0.864 40 E CB 0.001 29.764 29.700 0.104 0.000 0.813 40 E HN 0.117 nan 8.360 nan 0.000 0.514 41 L N 1.853 123.147 121.223 0.118 0.000 2.483 41 L HA -0.004 4.336 4.340 -0.000 0.000 0.276 41 L C 0.428 177.387 176.870 0.149 0.000 1.213 41 L CA 0.783 55.704 54.840 0.136 0.000 0.843 41 L CB 0.150 42.289 42.059 0.134 0.000 1.107 41 L HN -0.018 nan 8.230 nan 0.000 0.487 42 N N 2.320 121.110 118.700 0.149 0.000 2.272 42 N HA 0.552 5.292 4.740 -0.000 0.000 0.305 42 N C -1.259 174.355 175.510 0.172 0.000 1.103 42 N CA -0.573 52.578 53.050 0.169 0.000 0.791 42 N CB 2.825 41.411 38.487 0.166 0.000 1.356 42 N HN 0.488 nan 8.380 nan 0.000 0.486 43 I N 0.964 121.653 120.570 0.197 0.000 2.466 43 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 43 I C 0.327 176.562 176.117 0.197 0.000 1.026 43 I CA -0.416 60.999 61.300 0.191 0.000 1.078 43 I CB 1.435 39.565 38.000 0.218 0.000 1.249 43 I HN 0.536 nan 8.210 nan 0.000 0.429 44 S N 5.734 121.532 115.700 0.164 0.000 2.600 44 S HA 0.850 5.320 4.470 -0.000 0.000 0.265 44 S C 0.161 174.855 174.600 0.157 0.000 1.325 44 S CA 0.511 58.814 58.200 0.171 0.000 1.002 44 S CB 1.165 64.440 63.200 0.126 0.000 0.921 44 S HN 1.774 nan 8.310 nan 0.000 0.554 45 G N 0.943 109.839 108.800 0.159 0.000 2.570 45 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 45 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 45 G C -0.723 174.259 174.900 0.137 0.000 1.257 45 G CA -0.422 44.752 45.100 0.124 0.000 0.846 45 G HN 1.260 nan 8.290 nan 0.000 0.627 46 E N 0.331 120.599 120.200 0.113 0.000 2.392 46 E HA 0.399 4.749 4.350 -0.000 0.000 0.264 46 E C 1.097 177.792 176.600 0.158 0.000 1.024 46 E CA -0.222 56.258 56.400 0.133 0.000 0.903 46 E CB 0.704 30.476 29.700 0.120 0.000 0.963 46 E HN 0.832 nan 8.360 nan 0.000 0.432 47 F N 4.077 124.075 119.950 0.081 0.000 2.126 47 F HA -0.194 4.333 4.527 0.000 0.000 0.299 47 F C 1.426 177.287 175.800 0.103 0.000 1.096 47 F CA 1.342 59.395 58.000 0.089 0.000 1.255 47 F CB -0.316 38.726 39.000 0.070 0.000 0.997 47 F HN 0.709 nan 8.300 nan 0.000 0.479 48 F N 1.947 121.710 119.950 -0.311 0.000 2.095 48 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 48 F C 2.552 178.151 175.800 -0.335 0.000 1.104 48 F CA 2.443 60.206 58.000 -0.394 0.000 1.232 48 F CB -0.546 38.364 39.000 -0.150 0.000 0.987 48 F HN 0.032 nan 8.300 nan 0.000 0.475 49 R N -0.394 120.070 120.500 -0.060 0.000 2.092 49 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 49 R C 1.962 178.111 176.300 -0.251 0.000 1.119 49 R CA 1.532 57.553 56.100 -0.132 0.000 0.970 49 R CB -1.179 29.104 30.300 -0.028 0.000 0.864 49 R HN 0.165 nan 8.270 nan 0.000 0.440 50 N N 1.098 119.669 118.700 -0.215 0.000 2.084 50 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 50 N C 1.500 176.795 175.510 -0.360 0.000 1.030 50 N CA 1.388 54.304 53.050 -0.223 0.000 0.849 50 N CB -0.079 38.441 38.487 0.056 0.000 1.012 50 N HN 0.139 nan 8.380 nan 0.000 0.423 51 K N 0.698 120.832 120.400 -0.444 0.000 2.097 51 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 51 K C 2.042 178.364 176.600 -0.464 0.000 1.050 51 K CA 0.714 56.737 56.287 -0.440 0.000 0.938 51 K CB -0.467 31.491 32.500 -0.904 0.000 0.718 51 K HN 0.177 nan 8.250 nan 0.000 0.442 52 L N 0.467 121.344 121.223 -0.576 0.000 2.042 52 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 52 L C 2.192 178.792 176.870 -0.449 0.000 1.076 52 L CA 1.637 56.195 54.840 -0.470 0.000 0.749 52 L CB -0.298 41.504 42.059 -0.428 0.000 0.893 52 L HN 0.157 nan 8.230 nan 0.000 0.432 53 K N -1.019 119.018 120.400 -0.605 0.000 2.026 53 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 53 K C 2.074 177.616 176.600 -1.764 0.000 1.048 53 K CA 1.606 57.346 56.287 -0.911 0.000 0.929 53 K CB -0.343 31.668 32.500 -0.815 0.000 0.713 53 K HN 0.164 nan 8.250 nan 0.000 0.439 54 Y N 0.007 119.671 120.300 -1.060 0.000 2.242 54 Y HA -0.195 4.355 4.550 -0.000 0.000 0.291 54 Y C 2.486 177.934 175.900 -0.753 0.000 1.137 54 Y CA 1.465 58.964 58.100 -1.001 0.000 1.181 54 Y CB -0.905 37.373 38.460 -0.303 0.000 0.989 54 Y HN 0.252 nan 8.280 nan 0.000 0.527 55 H N 0.071 118.880 119.070 -0.435 0.000 2.352 55 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 55 H C 2.047 177.219 175.328 -0.260 0.000 1.097 55 H CA 1.969 57.846 56.048 -0.286 0.000 1.311 55 H CB -0.302 29.297 29.762 -0.271 0.000 1.377 55 H HN 0.259 nan 8.280 nan 0.000 0.504 56 D N -0.735 119.438 120.400 -0.379 0.000 2.144 56 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 56 D C 1.597 177.845 176.300 -0.086 0.000 0.978 56 D CA 0.874 54.729 54.000 -0.242 0.000 0.833 56 D CB -0.013 40.710 40.800 -0.129 0.000 0.961 56 D HN 0.338 nan 8.370 nan 0.000 0.470 57 F N 0.865 120.693 119.950 -0.204 0.000 2.186 57 F HA 0.015 4.542 4.527 -0.000 0.000 0.299 57 F C 2.520 178.198 175.800 -0.204 0.000 1.090 57 F CA 0.170 58.050 58.000 -0.201 0.000 1.307 57 F CB -1.295 37.559 39.000 -0.243 0.000 1.019 57 F HN -0.047 nan 8.300 nan 0.000 0.489 58 L N -0.313 120.819 121.223 -0.152 0.000 2.046 58 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 58 L C 2.735 179.552 176.870 -0.088 0.000 1.077 58 L CA 1.141 55.943 54.840 -0.064 0.000 0.747 58 L CB -0.438 41.583 42.059 -0.064 0.000 0.896 58 L HN -0.000 nan 8.230 nan 0.000 0.432 59 R N 0.505 120.885 120.500 -0.198 0.000 2.092 59 R HA -0.160 4.180 4.340 -0.000 0.000 0.231 59 R C 2.253 178.492 176.300 -0.102 0.000 1.119 59 R CA 1.406 57.391 56.100 -0.192 0.000 0.970 59 R CB -0.337 29.796 30.300 -0.278 0.000 0.864 59 R HN 0.059 nan 8.270 nan 0.000 0.440 60 K N 0.104 120.476 120.400 -0.047 0.000 2.057 60 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 60 K C 1.468 178.044 176.600 -0.041 0.000 1.050 60 K CA 1.519 57.794 56.287 -0.019 0.000 0.935 60 K CB -0.224 32.303 32.500 0.047 0.000 0.715 60 K HN 0.233 nan 8.250 nan 0.000 0.439 61 A N 0.347 123.169 122.820 0.004 0.000 2.239 61 A HA -0.048 4.272 4.320 -0.000 0.000 0.209 61 A C 1.975 179.529 177.584 -0.050 0.000 1.171 61 A CA 1.414 53.457 52.037 0.011 0.000 0.768 61 A CB -0.552 18.527 19.000 0.132 0.000 0.790 61 A HN 0.370 nan 8.150 nan 0.000 0.478 62 T N -0.553 113.952 114.554 -0.082 0.000 2.985 62 T HA 0.371 4.721 4.350 -0.000 0.000 0.266 62 T C 0.765 175.364 174.700 -0.167 0.000 1.076 62 T CA 1.236 63.275 62.100 -0.101 0.000 1.135 62 T CB -0.217 68.594 68.868 -0.094 0.000 0.890 62 T HN 0.615 nan 8.240 nan 0.000 0.480 63 A N -0.578 122.095 122.820 -0.245 0.000 2.527 63 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 63 A C -1.172 176.100 177.584 -0.520 0.000 1.117 63 A CA -0.761 51.011 52.037 -0.442 0.000 0.723 63 A CB 0.811 19.484 19.000 -0.545 0.000 1.313 63 A HN 0.220 nan 8.150 nan 0.000 0.411 64 F N 0.924 120.831 119.950 -0.071 0.000 2.291 64 F HA 0.337 4.864 4.527 -0.000 0.000 0.305 64 F C 0.972 176.744 175.800 -0.046 0.000 1.171 64 F CA -0.280 57.688 58.000 -0.054 0.000 1.090 64 F CB 0.848 39.812 39.000 -0.060 0.000 1.436 64 F HN 0.577 nan 8.300 nan 0.000 0.509 65 N N 2.056 120.401 118.700 -0.591 0.000 2.513 65 N HA 0.317 5.057 4.740 -0.000 0.000 0.274 65 N C -0.717 174.834 175.510 0.068 0.000 1.189 65 N CA 0.011 52.997 53.050 -0.107 0.000 0.975 65 N CB 1.383 39.891 38.487 0.036 0.000 1.157 65 N HN 0.599 nan 8.380 nan 0.000 0.465 66 K N -2.138 118.281 120.400 0.031 0.000 9.391 66 K HA -0.170 4.150 4.320 -0.000 0.000 0.979 66 K C -0.763 175.830 176.600 -0.012 0.000 1.543 66 K CA -0.180 56.126 56.287 0.031 0.000 0.876 66 K CB -1.197 31.344 32.500 0.068 0.000 1.409 66 K HN 0.529 nan 8.250 nan 0.000 0.461 67 T N -0.653 113.892 114.554 -0.015 0.000 1.910 67 T HA 0.333 4.683 4.350 -0.000 0.000 0.167 67 T C -1.013 173.653 174.700 -0.056 0.000 0.725 67 T CA 0.998 63.082 62.100 -0.026 0.000 0.928 67 T CB 0.122 68.991 68.868 0.002 0.000 3.095 67 T HN 1.081 nan 8.240 nan 0.000 0.393 68 R N 1.805 122.293 120.500 -0.019 0.000 2.403 68 R HA -0.002 4.338 4.340 -0.000 0.000 0.261 68 R C 0.806 176.989 176.300 -0.195 0.000 0.941 68 R CA 0.618 56.703 56.100 -0.025 0.000 0.821 68 R CB -2.404 27.905 30.300 0.015 0.000 2.135 68 R HN 1.419 nan 8.270 nan 0.000 0.532 69 G N 3.023 111.471 108.800 -0.588 0.000 2.578 69 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.284 69 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.284 69 G C -1.358 173.149 174.900 -0.655 0.000 1.283 69 G CA 0.036 44.414 45.100 -1.202 0.000 0.944 69 G HN 0.849 nan 8.290 nan 0.000 0.558 70 P HA 0.167 nan 4.420 nan 0.000 0.275 70 P C -0.353 176.611 177.300 -0.558 0.000 1.227 70 P CA 0.876 63.718 63.100 -0.430 0.000 0.808 70 P CB 0.067 31.686 31.700 -0.135 0.000 0.858 71 F N -2.089 117.921 119.950 0.100 0.000 2.631 71 F HA 0.420 4.947 4.527 0.000 0.000 0.308 71 F C 0.318 176.256 175.800 0.229 0.000 1.097 71 F CA -0.726 57.301 58.000 0.047 0.000 0.952 71 F CB 2.034 40.962 39.000 -0.121 0.000 1.307 71 F HN 0.399 nan 8.300 nan 0.000 0.450 72 H N 0.982 120.221 119.070 0.282 0.000 2.806 72 H HA 0.571 5.127 4.556 0.000 0.000 0.367 72 H C -1.806 173.601 175.328 0.132 0.000 1.136 72 H CA -1.024 55.235 56.048 0.352 0.000 1.178 72 H CB 1.440 31.379 29.762 0.295 0.000 1.718 72 H HN 0.354 nan 8.280 nan 0.000 0.540 73 F N 3.756 123.372 119.950 -0.557 0.000 2.436 73 F HA 0.403 4.930 4.527 -0.000 0.000 0.340 73 F C 1.545 177.132 175.800 -0.355 0.000 1.113 73 F CA -0.551 57.252 58.000 -0.329 0.000 1.022 73 F CB 1.549 40.389 39.000 -0.266 0.000 1.128 73 F HN 0.581 nan 8.300 nan 0.000 0.466 74 R N 1.794 122.232 120.500 -0.104 0.000 2.075 74 R HA 0.241 4.581 4.340 -0.000 0.000 0.226 74 R C 0.415 176.718 176.300 0.005 0.000 1.114 74 R CA 0.856 56.937 56.100 -0.032 0.000 0.972 74 R CB 0.018 30.296 30.300 -0.036 0.000 0.869 74 R HN 0.594 nan 8.270 nan 0.000 0.437 75 A N 0.719 123.559 122.820 0.032 0.000 2.322 75 A HA 0.416 4.736 4.320 -0.000 0.000 0.327 75 A C -2.038 175.609 177.584 0.105 0.000 1.134 75 A CA -1.776 50.318 52.037 0.094 0.000 0.831 75 A CB 1.000 20.051 19.000 0.084 0.000 1.288 75 A HN -0.138 nan 8.150 nan 0.000 0.472 76 P HA -0.150 nan 4.420 nan 0.000 0.217 76 P C 1.543 178.937 177.300 0.157 0.000 1.150 76 P CA 2.230 65.417 63.100 0.144 0.000 0.832 76 P CB -0.038 31.762 31.700 0.166 0.000 0.787 77 S N -0.406 115.374 115.700 0.133 0.000 2.387 77 S HA -0.063 4.407 4.470 -0.000 0.000 0.226 77 S C 2.112 176.813 174.600 0.169 0.000 1.026 77 S CA 0.510 58.785 58.200 0.126 0.000 0.972 77 S CB -0.811 62.419 63.200 0.049 0.000 0.814 77 S HN -0.022 nan 8.310 nan 0.000 0.477 78 R N 1.101 121.687 120.500 0.144 0.000 2.075 78 R HA 0.166 4.506 4.340 -0.000 0.000 0.232 78 R C 2.303 178.740 176.300 0.228 0.000 1.126 78 R CA 1.232 57.473 56.100 0.235 0.000 0.963 78 R CB -0.854 29.560 30.300 0.189 0.000 0.858 78 R HN 0.504 nan 8.270 nan 0.000 0.435 79 I N -0.097 120.551 120.570 0.130 0.000 2.226 79 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 79 I C 2.261 178.388 176.117 0.016 0.000 1.100 79 I CA 1.233 62.550 61.300 0.028 0.000 1.374 79 I CB -0.316 37.691 38.000 0.011 0.000 1.057 79 I HN 0.003 nan 8.210 nan 0.000 0.413 80 F N 0.494 120.456 119.950 0.021 0.000 2.186 80 F HA -0.271 4.256 4.527 0.000 0.000 0.299 80 F C 2.461 178.268 175.800 0.011 0.000 1.090 80 F CA 1.416 59.429 58.000 0.021 0.000 1.307 80 F CB -0.521 38.501 39.000 0.037 0.000 1.019 80 F HN 0.024 nan 8.300 nan 0.000 0.489 81 Y N 0.792 121.051 120.300 -0.069 0.000 2.224 81 Y HA -0.247 4.303 4.550 -0.000 0.000 0.289 81 Y C 2.466 178.159 175.900 -0.344 0.000 1.146 81 Y CA 2.066 60.072 58.100 -0.158 0.000 1.182 81 Y CB -0.354 38.084 38.460 -0.037 0.000 0.983 81 Y HN -0.047 nan 8.280 nan 0.000 0.524 82 K N 0.749 120.905 120.400 -0.405 0.000 2.063 82 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 82 K C 2.166 178.497 176.600 -0.449 0.000 1.048 82 K CA 1.526 57.428 56.287 -0.641 0.000 0.928 82 K CB -0.829 31.145 32.500 -0.876 0.000 0.713 82 K HN 0.390 nan 8.250 nan 0.000 0.442 83 A N 0.701 123.270 122.820 -0.417 0.000 1.902 83 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 83 A C 2.260 179.582 177.584 -0.437 0.000 1.181 83 A CA 1.563 53.361 52.037 -0.398 0.000 0.623 83 A CB -0.714 17.991 19.000 -0.491 0.000 0.818 83 A HN 0.384 nan 8.150 nan 0.000 0.443 84 L N -0.973 119.920 121.223 -0.549 0.000 2.083 84 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 84 L C 2.736 179.420 176.870 -0.310 0.000 1.083 84 L CA 1.789 56.379 54.840 -0.415 0.000 0.752 84 L CB -0.333 41.484 42.059 -0.403 0.000 0.899 84 L HN 0.483 nan 8.230 nan 0.000 0.433 85 R N -0.536 119.741 120.500 -0.371 0.000 2.152 85 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 85 R C 2.023 178.258 176.300 -0.108 0.000 1.117 85 R CA 1.306 57.254 56.100 -0.253 0.000 0.981 85 R CB -0.251 29.866 30.300 -0.305 0.000 0.870 85 R HN 0.486 nan 8.270 nan 0.000 0.451 86 G N -0.022 108.687 108.800 -0.152 0.000 2.411 86 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 86 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 86 G C 1.410 176.283 174.900 -0.045 0.000 1.166 86 G CA 0.163 45.217 45.100 -0.076 0.000 0.802 86 G HN 0.128 nan 8.290 nan 0.000 0.533 87 M N 0.199 119.738 119.600 -0.102 0.000 2.117 87 M HA 0.037 4.516 4.480 -0.000 0.000 0.262 87 M C 1.290 177.550 176.300 -0.067 0.000 1.065 87 M CA 0.611 55.860 55.300 -0.085 0.000 1.114 87 M CB -0.428 32.104 32.600 -0.112 0.000 1.361 87 M HN 0.047 nan 8.290 nan 0.000 0.408 88 V N 0.791 120.659 119.914 -0.077 0.000 2.686 88 V HA 0.095 4.215 4.120 -0.000 0.000 0.295 88 V C 0.376 176.424 176.094 -0.076 0.000 1.057 88 V CA -0.308 61.949 62.300 -0.072 0.000 1.012 88 V CB 1.713 33.487 31.823 -0.082 0.000 1.006 88 V HN 0.287 nan 8.190 nan 0.000 0.477 89 S N 4.757 120.390 115.700 -0.112 0.000 2.589 89 S HA 0.011 4.481 4.470 -0.000 0.000 0.306 89 S C 1.228 175.669 174.600 -0.265 0.000 1.221 89 S CA 0.053 58.130 58.200 -0.206 0.000 1.159 89 S CB -0.358 62.750 63.200 -0.154 0.000 0.990 89 S HN 0.976 nan 8.310 nan 0.000 0.514 90 H N 3.865 122.899 119.070 -0.059 0.000 2.551 90 H HA 0.193 4.749 4.556 -0.000 0.000 0.266 90 H C 1.259 176.565 175.328 -0.035 0.000 0.977 90 H CA 0.322 56.336 56.048 -0.056 0.000 1.163 90 H CB -0.013 29.712 29.762 -0.063 0.000 1.381 90 H HN 0.527 nan 8.280 nan 0.000 0.581 91 K N 0.725 120.896 120.400 -0.383 0.000 2.116 91 K HA -0.000 4.320 4.320 -0.000 0.000 0.203 91 K C 1.073 177.621 176.600 -0.087 0.000 1.052 91 K CA 0.915 57.097 56.287 -0.174 0.000 0.952 91 K CB 0.350 32.740 32.500 -0.184 0.000 0.729 91 K HN 0.130 nan 8.250 nan 0.000 0.446 92 T N -1.584 112.914 114.554 -0.094 0.000 2.944 92 T HA 0.455 4.805 4.350 -0.000 0.000 0.284 92 T C 0.959 175.638 174.700 -0.035 0.000 1.010 92 T CA -0.298 61.768 62.100 -0.057 0.000 1.025 92 T CB 1.561 70.392 68.868 -0.061 0.000 1.079 92 T HN 0.123 nan 8.240 nan 0.000 0.516 93 A N 3.130 125.938 122.820 -0.021 0.000 1.933 93 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 93 A C 2.339 179.916 177.584 -0.012 0.000 1.175 93 A CA 1.232 53.264 52.037 -0.009 0.000 0.628 93 A CB -0.582 18.415 19.000 -0.005 0.000 0.814 93 A HN 0.724 nan 8.150 nan 0.000 0.444 94 R N 0.039 120.528 120.500 -0.019 0.000 2.081 94 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 94 R C 2.238 178.523 176.300 -0.025 0.000 1.131 94 R CA 1.970 58.058 56.100 -0.020 0.000 0.960 94 R CB -1.290 28.996 30.300 -0.024 0.000 0.856 94 R HN 0.448 nan 8.270 nan 0.000 0.436 95 G N 0.574 109.352 108.800 -0.037 0.000 2.408 95 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 95 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 95 G C 1.628 176.506 174.900 -0.037 0.000 1.150 95 G CA 0.873 45.945 45.100 -0.047 0.000 0.776 95 G HN 0.328 nan 8.290 nan 0.000 0.542 96 K N 0.830 121.217 120.400 -0.021 0.000 2.057 96 K HA 0.172 4.492 4.320 -0.000 0.000 0.206 96 K C 2.696 179.297 176.600 0.002 0.000 1.050 96 K CA 1.409 57.694 56.287 -0.004 0.000 0.935 96 K CB -0.439 32.068 32.500 0.012 0.000 0.715 96 K HN 0.152 nan 8.250 nan 0.000 0.439 97 A N 0.564 123.385 122.820 0.001 0.000 1.933 97 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 97 A C 2.336 179.922 177.584 0.003 0.000 1.175 97 A CA 1.845 53.887 52.037 0.007 0.000 0.628 97 A CB -0.974 18.030 19.000 0.006 0.000 0.814 97 A HN 0.431 nan 8.150 nan 0.000 0.444 98 A N -0.546 122.267 122.820 -0.011 0.000 1.933 98 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 98 A C 2.114 179.683 177.584 -0.025 0.000 1.175 98 A CA 1.687 53.714 52.037 -0.017 0.000 0.628 98 A CB -0.566 18.416 19.000 -0.029 0.000 0.814 98 A HN 0.636 nan 8.150 nan 0.000 0.444 99 L N -0.042 121.154 121.223 -0.046 0.000 2.046 99 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 99 L C 2.227 179.095 176.870 -0.003 0.000 1.077 99 L CA 2.515 57.303 54.840 -0.088 0.000 0.747 99 L CB -0.512 41.463 42.059 -0.140 0.000 0.896 99 L HN 0.581 nan 8.230 nan 0.000 0.432 100 E N -0.741 119.482 120.200 0.038 0.000 2.153 100 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 100 E C 2.218 178.859 176.600 0.068 0.000 0.988 100 E CA 0.742 57.187 56.400 0.076 0.000 0.811 100 E CB 0.016 29.751 29.700 0.058 0.000 0.746 100 E HN 0.437 nan 8.360 nan 0.000 0.466 101 R N -0.089 120.437 120.500 0.043 0.000 2.237 101 R HA -0.046 4.294 4.340 -0.000 0.000 0.219 101 R C 0.509 176.837 176.300 0.046 0.000 1.080 101 R CA 0.062 56.185 56.100 0.040 0.000 0.995 101 R CB -0.095 30.219 30.300 0.024 0.000 0.875 101 R HN 0.086 nan 8.270 nan 0.000 0.462 102 L N 1.260 122.517 121.223 0.057 0.000 2.371 102 L HA 0.175 4.515 4.340 -0.000 0.000 0.272 102 L C -0.729 176.180 176.870 0.065 0.000 1.124 102 L CA 0.454 55.338 54.840 0.074 0.000 0.816 102 L CB 0.883 43.002 42.059 0.100 0.000 1.129 102 L HN -0.139 nan 8.230 nan 0.000 0.448 103 K N 3.928 124.317 120.400 -0.017 0.000 2.443 103 K HA 0.659 4.979 4.320 -0.000 0.000 0.252 103 K C -1.643 174.754 176.600 -0.338 0.000 0.933 103 K CA -0.769 55.369 56.287 -0.247 0.000 0.792 103 K CB 2.337 34.702 32.500 -0.224 0.000 1.185 103 K HN 0.360 nan 8.250 nan 0.000 0.425 104 V N 3.568 123.215 119.914 -0.445 0.000 2.495 104 V HA 0.554 4.674 4.120 -0.000 0.000 0.298 104 V C -1.005 174.794 176.094 -0.491 0.000 1.031 104 V CA -0.825 61.291 62.300 -0.306 0.000 0.871 104 V CB 0.701 32.514 31.823 -0.017 0.000 0.988 104 V HN 0.556 nan 8.190 nan 0.000 0.432 105 F N 1.490 121.467 119.950 0.044 0.000 2.563 105 F HA 0.633 5.160 4.527 0.000 0.000 0.316 105 F C 0.275 176.094 175.800 0.030 0.000 1.076 105 F CA -0.951 57.074 58.000 0.042 0.000 0.921 105 F CB 1.957 40.991 39.000 0.056 0.000 1.209 105 F HN 0.423 nan 8.300 nan 0.000 0.462 106 E N 0.397 120.745 120.200 0.246 0.000 2.204 106 E HA 0.580 4.930 4.350 -0.000 0.000 0.276 106 E C 0.651 177.317 176.600 0.111 0.000 0.974 106 E CA 0.123 56.609 56.400 0.143 0.000 0.815 106 E CB 1.555 31.322 29.700 0.112 0.000 1.119 106 E HN 0.787 nan 8.360 nan 0.000 0.393 107 G N 3.022 111.870 108.800 0.081 0.000 2.889 107 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.308 107 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.308 107 G C -0.042 174.893 174.900 0.059 0.000 1.248 107 G CA 0.288 45.419 45.100 0.053 0.000 0.982 107 G HN 0.519 nan 8.290 nan 0.000 0.571 108 I N 2.533 123.123 120.570 0.033 0.000 2.802 108 I HA 0.459 4.629 4.170 -0.000 0.000 0.298 108 I C -2.266 173.822 176.117 -0.048 0.000 1.176 108 I CA -2.076 59.240 61.300 0.027 0.000 1.025 108 I CB 2.702 40.706 38.000 0.006 0.000 1.243 108 I HN 0.388 nan 8.210 nan 0.000 0.424 109 P HA 0.351 nan 4.420 nan 0.000 0.289 109 P C -2.722 174.337 177.300 -0.402 0.000 1.299 109 P CA -1.795 61.057 63.100 -0.413 0.000 0.766 109 P CB -0.571 30.569 31.700 -0.932 0.000 1.226 110 P HA 0.110 nan 4.420 nan 0.000 0.264 110 P C -2.171 174.790 177.300 -0.566 0.000 1.183 110 P CA -0.281 62.582 63.100 -0.396 0.000 0.763 110 P CB -1.479 30.013 31.700 -0.347 0.000 0.807 111 P HA -0.131 nan 4.420 nan 0.000 0.252 111 P C -0.935 176.058 177.300 -0.512 0.000 1.136 111 P CA 1.066 63.968 63.100 -0.330 0.000 0.778 111 P CB -0.363 31.227 31.700 -0.184 0.000 0.722 112 Y N 2.588 122.859 120.300 -0.049 0.000 2.717 112 Y HA 0.120 4.670 4.550 -0.000 0.000 0.329 112 Y C 1.417 177.317 175.900 0.000 0.000 1.017 112 Y CA -0.370 57.716 58.100 -0.023 0.000 1.275 112 Y CB 0.232 38.682 38.460 -0.016 0.000 1.109 112 Y HN 0.369 nan 8.280 nan 0.000 0.511 113 D N 0.997 121.467 120.400 0.117 0.000 2.178 113 D HA -0.134 4.506 4.640 -0.000 0.000 0.202 113 D C 0.991 177.360 176.300 0.116 0.000 0.974 113 D CA 0.844 54.902 54.000 0.097 0.000 0.841 113 D CB 0.383 41.217 40.800 0.057 0.000 0.953 113 D HN 0.308 nan 8.370 nan 0.000 0.478 114 K N 2.337 122.805 120.400 0.113 0.000 2.511 114 K HA -0.068 4.252 4.320 -0.000 0.000 0.280 114 K C 0.149 176.791 176.600 0.070 0.000 1.008 114 K CA 0.087 56.417 56.287 0.072 0.000 1.050 114 K CB 0.569 33.105 32.500 0.059 0.000 0.889 114 K HN -0.139 nan 8.250 nan 0.000 0.484 115 K N 3.329 123.745 120.400 0.027 0.000 2.436 115 K HA -0.031 4.289 4.320 -0.000 0.000 0.275 115 K C -0.424 176.180 176.600 0.006 0.000 0.999 115 K CA 0.036 56.331 56.287 0.014 0.000 0.980 115 K CB 0.490 32.968 32.500 -0.037 0.000 0.919 115 K HN 0.308 nan 8.250 nan 0.000 0.484 116 K N 2.827 123.237 120.400 0.017 0.000 2.270 116 K HA 0.131 4.451 4.320 -0.000 0.000 0.276 116 K C -0.464 176.119 176.600 -0.027 0.000 1.023 116 K CA -0.132 56.150 56.287 -0.007 0.000 0.955 116 K CB 0.915 33.424 32.500 0.014 0.000 0.975 116 K HN 0.535 nan 8.250 nan 0.000 0.471 117 R N -0.304 120.164 120.500 -0.054 0.000 2.740 117 R HA 0.593 4.933 4.340 -0.000 0.000 0.282 117 R C -1.075 175.189 176.300 -0.060 0.000 0.969 117 R CA -1.015 55.059 56.100 -0.043 0.000 0.918 117 R CB 0.799 31.076 30.300 -0.040 0.000 1.175 117 R HN 0.190 nan 8.270 nan 0.000 0.464 118 V N 2.582 122.505 119.914 0.015 0.000 2.811 118 V HA 0.160 4.280 4.120 -0.000 0.000 0.302 118 V C 0.261 176.394 176.094 0.066 0.000 1.063 118 V CA -0.500 61.872 62.300 0.120 0.000 1.088 118 V CB 1.331 33.273 31.823 0.199 0.000 0.982 118 V HN 0.570 nan 8.190 nan 0.000 0.485 119 V N 4.393 124.358 119.914 0.085 0.000 2.743 119 V HA 0.280 4.400 4.120 -0.000 0.000 0.301 119 V C 0.435 176.580 176.094 0.085 0.000 1.057 119 V CA -0.598 61.737 62.300 0.059 0.000 1.006 119 V CB 1.699 33.541 31.823 0.032 0.000 1.024 119 V HN 0.663 nan 8.190 nan 0.000 0.473 120 V N 5.548 125.491 119.914 0.049 0.000 2.644 120 V HA 0.084 4.204 4.120 -0.000 0.000 0.305 120 V C -1.645 174.475 176.094 0.043 0.000 1.053 120 V CA -0.815 61.508 62.300 0.038 0.000 1.186 120 V CB 0.515 32.352 31.823 0.024 0.000 0.895 120 V HN 0.968 nan 8.190 nan 0.000 0.490 121 P HA -0.156 nan 4.420 nan 0.000 0.067 121 P C 0.491 177.810 177.300 0.031 0.000 0.625 121 P CA 1.113 64.227 63.100 0.023 0.000 1.069 121 P CB -0.180 31.526 31.700 0.009 0.000 1.688 122 Q N 2.041 121.881 119.800 0.066 0.000 2.204 122 Q HA 0.049 4.389 4.340 -0.000 0.000 0.198 122 Q C 0.826 176.830 176.000 0.008 0.000 0.946 122 Q CA 0.220 56.086 55.803 0.105 0.000 0.859 122 Q CB 0.066 28.942 28.738 0.230 0.000 0.946 122 Q HN 0.408 nan 8.270 nan 0.000 0.474 123 A N 0.982 123.706 122.820 -0.159 0.000 2.555 123 A HA -0.016 4.304 4.320 -0.000 0.000 0.233 123 A C 0.795 178.274 177.584 -0.174 0.000 1.060 123 A CA -0.039 51.789 52.037 -0.347 0.000 0.759 123 A CB 0.174 18.938 19.000 -0.394 0.000 0.995 123 A HN 0.545 nan 8.150 nan 0.000 0.506 124 L N 1.145 122.263 121.223 -0.173 0.000 2.313 124 L HA 0.138 4.478 4.340 -0.000 0.000 0.214 124 L C 0.990 177.772 176.870 -0.147 0.000 1.119 124 L CA 1.097 55.861 54.840 -0.126 0.000 0.809 124 L CB -0.291 41.685 42.059 -0.139 0.000 0.933 124 L HN 0.645 nan 8.230 nan 0.000 0.449 125 R N -0.363 120.042 120.500 -0.157 0.000 2.202 125 R HA 0.494 4.834 4.340 -0.000 0.000 0.334 125 R C -0.742 175.501 176.300 -0.094 0.000 1.036 125 R CA -0.127 55.892 56.100 -0.135 0.000 0.878 125 R CB 1.004 31.227 30.300 -0.127 0.000 1.067 125 R HN -0.067 nan 8.270 nan 0.000 0.457 126 V N 5.252 125.122 119.914 -0.073 0.000 3.677 126 V HA -0.230 3.890 4.120 -0.000 0.000 0.479 126 V C -0.103 175.962 176.094 -0.048 0.000 0.682 126 V CA 1.402 63.672 62.300 -0.049 0.000 1.977 126 V CB -0.474 31.328 31.823 -0.035 0.000 2.402 126 V HN 1.016 nan 8.190 nan 0.000 0.501 127 L N 2.762 123.964 121.223 -0.036 0.000 1.680 127 L HA -0.110 4.230 4.340 -0.000 0.000 0.491 127 L C 1.126 177.980 176.870 -0.028 0.000 0.781 127 L CA 1.223 56.048 54.840 -0.025 0.000 2.135 127 L CB -1.151 40.895 42.059 -0.023 0.000 1.244 127 L HN 0.886 nan 8.230 nan 0.000 0.468 128 R N -0.117 120.359 120.500 -0.040 0.000 2.207 128 R HA 0.643 4.983 4.340 -0.000 0.000 0.180 128 R C 1.342 177.642 176.300 0.001 0.000 1.445 128 R CA 0.511 56.595 56.100 -0.026 0.000 1.217 128 R CB 0.444 30.712 30.300 -0.053 0.000 1.135 128 R HN 0.098 nan 8.270 nan 0.000 0.481 129 L N -1.550 119.674 121.223 0.002 0.000 2.478 129 L HA 0.114 4.454 4.340 -0.000 0.000 0.292 129 L C 1.144 178.019 176.870 0.009 0.000 1.154 129 L CA 0.267 55.103 54.840 -0.007 0.000 1.529 129 L CB -0.254 41.790 42.059 -0.025 0.000 2.638 129 L HN 0.151 nan 8.230 nan 0.000 0.510 130 K N 0.855 121.263 120.400 0.013 0.000 1.992 130 K HA -0.027 4.293 4.320 -0.000 0.000 0.227 130 K C -1.399 175.217 176.600 0.028 0.000 1.016 130 K CA 2.592 58.890 56.287 0.018 0.000 1.059 130 K CB -0.270 32.240 32.500 0.017 0.000 0.752 130 K HN 0.386 nan 8.250 nan 0.000 0.449 131 P HA 0.183 nan 4.420 nan 0.000 0.535 131 P C -1.501 175.840 177.300 0.067 0.000 0.709 131 P CA -0.029 63.099 63.100 0.047 0.000 2.509 131 P CB 0.239 31.975 31.700 0.060 0.000 1.141 132 G N 0.478 109.335 108.800 0.095 0.000 3.113 132 G HA2 0.373 4.333 3.960 -0.000 0.000 0.301 132 G HA3 0.373 4.333 3.960 -0.000 0.000 0.301 132 G C 0.448 175.433 174.900 0.142 0.000 1.606 132 G CA -0.106 45.087 45.100 0.155 0.000 1.060 132 G HN 0.273 nan 8.290 nan 0.000 0.540 133 R N 0.942 121.511 120.500 0.116 0.000 2.120 133 R HA 0.023 4.363 4.340 -0.000 0.000 0.234 133 R C 0.806 177.159 176.300 0.089 0.000 1.123 133 R CA 1.513 57.666 56.100 0.088 0.000 0.975 133 R CB 0.032 30.379 30.300 0.078 0.000 0.866 133 R HN 0.479 nan 8.270 nan 0.000 0.446 134 K N -2.288 118.183 120.400 0.118 0.000 1.806 134 K HA 0.194 4.514 4.320 -0.000 0.000 0.311 134 K C -1.018 175.713 176.600 0.218 0.000 0.951 134 K CA 0.052 56.377 56.287 0.063 0.000 0.480 134 K CB 0.676 33.158 32.500 -0.029 0.000 3.433 134 K HN 0.072 nan 8.250 nan 0.000 1.224 135 Y N -1.484 118.869 120.300 0.089 0.000 2.705 135 Y HA 0.425 4.975 4.550 -0.000 0.000 0.367 135 Y C -1.529 174.434 175.900 0.104 0.000 1.211 135 Y CA -1.074 57.080 58.100 0.090 0.000 1.375 135 Y CB 0.484 38.983 38.460 0.065 0.000 1.404 135 Y HN 0.183 nan 8.280 nan 0.000 0.514 136 T N 2.163 116.879 114.554 0.270 0.000 2.921 136 T HA 0.472 4.822 4.350 -0.000 0.000 0.297 136 T C -0.765 174.060 174.700 0.208 0.000 1.013 136 T CA -0.668 61.547 62.100 0.191 0.000 0.990 136 T CB 1.957 70.984 68.868 0.264 0.000 1.023 136 T HN 0.887 nan 8.240 nan 0.000 0.447 137 T N 2.170 116.814 114.554 0.150 0.000 2.913 137 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 137 T C 1.645 176.416 174.700 0.119 0.000 1.008 137 T CA -0.735 61.453 62.100 0.147 0.000 1.067 137 T CB 0.313 69.265 68.868 0.140 0.000 0.996 137 T HN 0.500 nan 8.240 nan 0.000 0.513 138 L N 3.037 124.336 121.223 0.126 0.000 2.187 138 L HA 0.053 4.393 4.340 -0.000 0.000 0.213 138 L C 2.777 179.680 176.870 0.056 0.000 1.100 138 L CA 1.383 56.283 54.840 0.101 0.000 0.765 138 L CB -0.675 41.457 42.059 0.122 0.000 0.904 138 L HN 0.866 nan 8.230 nan 0.000 0.437 139 G N -0.063 108.796 108.800 0.099 0.000 2.422 139 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 139 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 139 G C 1.702 176.491 174.900 -0.186 0.000 1.140 139 G CA 0.666 45.841 45.100 0.125 0.000 0.775 139 G HN 0.224 nan 8.290 nan 0.000 0.545 140 K N -0.003 120.330 120.400 -0.112 0.000 2.116 140 K HA 0.220 4.540 4.320 -0.000 0.000 0.203 140 K C 2.280 178.722 176.600 -0.263 0.000 1.052 140 K CA 0.400 56.550 56.287 -0.228 0.000 0.952 140 K CB -0.372 31.999 32.500 -0.214 0.000 0.729 140 K HN 0.287 nan 8.250 nan 0.000 0.446 141 L N 0.498 121.696 121.223 -0.042 0.000 2.017 141 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 141 L C 1.874 178.742 176.870 -0.003 0.000 1.073 141 L CA 2.110 57.035 54.840 0.142 0.000 0.745 141 L CB -0.439 41.686 42.059 0.110 0.000 0.894 141 L HN 0.372 nan 8.230 nan 0.000 0.432 142 S N -2.835 112.749 115.700 -0.194 0.000 2.489 142 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 142 S C 1.865 176.225 174.600 -0.401 0.000 0.995 142 S CA 1.098 59.153 58.200 -0.242 0.000 0.934 142 S CB -0.488 62.614 63.200 -0.165 0.000 0.771 142 S HN 0.507 nan 8.310 nan 0.000 0.522 143 T N 1.912 116.041 114.554 -0.709 0.000 2.833 143 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 143 T C 1.824 176.481 174.700 -0.072 0.000 1.054 143 T CA 1.777 63.621 62.100 -0.426 0.000 1.135 143 T CB -0.713 67.923 68.868 -0.387 0.000 0.869 143 T HN 0.539 nan 8.240 nan 0.000 0.466 144 S N 0.087 115.767 115.700 -0.033 0.000 2.453 144 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 144 S C 1.984 176.646 174.600 0.104 0.000 1.005 144 S CA 0.587 58.839 58.200 0.086 0.000 0.949 144 S CB -0.023 63.308 63.200 0.217 0.000 0.774 144 S HN 0.366 nan 8.310 nan 0.000 0.510 145 V N 0.415 120.378 119.914 0.082 0.000 2.500 145 V HA 0.345 4.465 4.120 -0.000 0.000 0.243 145 V C 1.236 177.399 176.094 0.116 0.000 1.039 145 V CA 1.187 63.554 62.300 0.110 0.000 1.053 145 V CB -0.559 31.329 31.823 0.109 0.000 0.695 145 V HN 0.601 nan 8.190 nan 0.000 0.463 146 G N -0.796 108.087 108.800 0.138 0.000 2.361 146 G HA2 0.010 3.970 3.960 -0.000 0.000 0.331 146 G HA3 0.010 3.970 3.960 -0.000 0.000 0.331 146 G C -1.411 173.626 174.900 0.229 0.000 1.324 146 G CA -0.347 44.875 45.100 0.203 0.000 0.984 146 G HN 0.364 nan 8.290 nan 0.000 0.586 147 W N 0.901 122.261 121.300 0.099 0.000 1.928 147 W HA 0.564 5.224 4.660 -0.000 0.000 0.341 147 W C 0.326 176.888 176.519 0.072 0.000 0.789 147 W CA -1.348 56.067 57.345 0.118 0.000 1.680 147 W CB 0.234 29.741 29.460 0.077 0.000 1.882 147 W HN 0.688 nan 8.180 nan 0.000 0.315 148 K N 0.767 121.218 120.400 0.085 0.000 2.361 148 K HA -0.173 4.147 4.320 -0.000 0.000 0.196 148 K C 1.562 178.264 176.600 0.171 0.000 1.039 148 K CA 0.383 56.726 56.287 0.094 0.000 1.001 148 K CB -0.170 32.344 32.500 0.024 0.000 0.795 148 K HN 0.244 nan 8.250 nan 0.000 0.495 149 Y N 1.910 122.282 120.300 0.119 0.000 2.128 149 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 149 Y C 2.173 178.145 175.900 0.121 0.000 1.154 149 Y CA 1.800 59.965 58.100 0.108 0.000 1.149 149 Y CB -0.115 38.407 38.460 0.103 0.000 0.976 149 Y HN 0.099 nan 8.280 nan 0.000 0.505 150 E N 0.864 121.070 120.200 0.011 0.000 2.077 150 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 150 E C 1.619 178.113 176.600 -0.176 0.000 0.989 150 E CA 1.820 58.136 56.400 -0.140 0.000 0.800 150 E CB -0.368 29.371 29.700 0.064 0.000 0.746 150 E HN 0.857 nan 8.360 nan 0.000 0.452 151 D N -0.103 120.276 120.400 -0.035 0.000 2.144 151 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 151 D C 2.176 178.427 176.300 -0.081 0.000 0.978 151 D CA 1.828 55.807 54.000 -0.036 0.000 0.833 151 D CB -0.574 40.250 40.800 0.040 0.000 0.961 151 D HN 0.206 nan 8.370 nan 0.000 0.470 152 V N 0.322 120.175 119.914 -0.103 0.000 2.343 152 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 152 V C 2.412 178.435 176.094 -0.118 0.000 1.051 152 V CA 1.701 63.953 62.300 -0.080 0.000 1.036 152 V CB -1.087 30.732 31.823 -0.006 0.000 0.654 152 V HN 0.317 nan 8.190 nan 0.000 0.451 153 V N 0.162 119.912 119.914 -0.274 0.000 2.515 153 V HA 0.003 4.123 4.120 -0.000 0.000 0.250 153 V C 2.952 178.966 176.094 -0.134 0.000 1.058 153 V CA 1.726 63.900 62.300 -0.210 0.000 1.064 153 V CB -1.897 29.746 31.823 -0.299 0.000 0.675 153 V HN 0.637 nan 8.190 nan 0.000 0.461 154 A N 0.693 123.424 122.820 -0.148 0.000 1.877 154 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 154 A C 2.316 179.861 177.584 -0.065 0.000 1.186 154 A CA 2.274 54.255 52.037 -0.094 0.000 0.620 154 A CB -0.571 18.376 19.000 -0.088 0.000 0.822 154 A HN 0.505 nan 8.150 nan 0.000 0.443 155 K N -0.658 119.706 120.400 -0.060 0.000 2.097 155 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 155 K C 1.796 178.375 176.600 -0.035 0.000 1.050 155 K CA 1.126 57.388 56.287 -0.043 0.000 0.938 155 K CB -0.386 32.093 32.500 -0.035 0.000 0.718 155 K HN 0.385 nan 8.250 nan 0.000 0.442 156 L N 1.278 122.484 121.223 -0.029 0.000 2.012 156 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 156 L C 2.074 178.937 176.870 -0.011 0.000 1.073 156 L CA 1.952 56.786 54.840 -0.009 0.000 0.748 156 L CB -0.499 41.563 42.059 0.005 0.000 0.891 156 L HN 0.309 nan 8.230 nan 0.000 0.431 157 E N -0.676 119.512 120.200 -0.020 0.000 2.051 157 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 157 E C 2.089 178.675 176.600 -0.023 0.000 0.991 157 E CA 1.167 57.557 56.400 -0.017 0.000 0.799 157 E CB -0.209 29.478 29.700 -0.022 0.000 0.748 157 E HN 0.662 nan 8.360 nan 0.000 0.449 158 A N 0.742 123.543 122.820 -0.032 0.000 1.930 158 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 158 A C 2.041 179.598 177.584 -0.044 0.000 1.175 158 A CA 1.562 53.576 52.037 -0.038 0.000 0.627 158 A CB -0.268 18.707 19.000 -0.041 0.000 0.815 158 A HN 0.046 nan 8.150 nan 0.000 0.443 159 K N -0.483 119.892 120.400 -0.041 0.000 2.057 159 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 159 K C 2.286 178.854 176.600 -0.052 0.000 1.049 159 K CA 1.146 57.404 56.287 -0.048 0.000 0.931 159 K CB -0.115 32.365 32.500 -0.033 0.000 0.714 159 K HN 0.228 nan 8.250 nan 0.000 0.440 160 R N 0.544 121.027 120.500 -0.029 0.000 2.090 160 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 160 R C 2.066 178.343 176.300 -0.039 0.000 1.110 160 R CA 1.239 57.329 56.100 -0.017 0.000 0.973 160 R CB -0.196 30.113 30.300 0.014 0.000 0.869 160 R HN 0.205 nan 8.270 nan 0.000 0.440 161 K N 0.081 120.459 120.400 -0.037 0.000 2.002 161 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 161 K C 2.127 178.689 176.600 -0.063 0.000 1.048 161 K CA 1.299 57.562 56.287 -0.039 0.000 0.930 161 K CB -0.176 32.304 32.500 -0.034 0.000 0.714 161 K HN -0.065 nan 8.250 nan 0.000 0.438 162 V N 1.413 121.279 119.914 -0.079 0.000 2.307 162 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 162 V C 2.446 178.445 176.094 -0.158 0.000 1.045 162 V CA 2.233 64.473 62.300 -0.099 0.000 1.024 162 V CB -0.344 31.425 31.823 -0.090 0.000 0.651 162 V HN 0.480 nan 8.190 nan 0.000 0.449 163 S N -1.166 114.401 115.700 -0.221 0.000 2.402 163 S HA -0.195 4.275 4.470 -0.000 0.000 0.229 163 S C 2.132 176.358 174.600 -0.624 0.000 1.021 163 S CA 1.750 59.671 58.200 -0.465 0.000 0.974 163 S CB -0.501 62.408 63.200 -0.486 0.000 0.800 163 S HN 0.462 nan 8.310 nan 0.000 0.484 164 S N 1.489 117.033 115.700 -0.260 0.000 2.383 164 S HA 0.100 4.570 4.470 -0.000 0.000 0.227 164 S C 2.044 176.656 174.600 0.020 0.000 1.026 164 S CA 1.020 59.188 58.200 -0.052 0.000 0.981 164 S CB -0.863 62.353 63.200 0.027 0.000 0.818 164 S HN 0.777 nan 8.310 nan 0.000 0.472 165 A N 1.464 124.261 122.820 -0.038 0.000 1.828 165 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 165 A C 1.921 179.522 177.584 0.028 0.000 1.203 165 A CA 2.066 54.105 52.037 0.002 0.000 0.614 165 A CB -1.391 17.588 19.000 -0.036 0.000 0.844 165 A HN 0.554 nan 8.150 nan 0.000 0.445 166 E N -0.788 119.376 120.200 -0.060 0.000 2.172 166 E HA -0.270 4.080 4.350 -0.000 0.000 0.213 166 E C 1.720 178.375 176.600 0.092 0.000 1.051 166 E CA 2.389 58.762 56.400 -0.044 0.000 0.860 166 E CB -0.585 29.000 29.700 -0.191 0.000 0.755 166 E HN 0.672 nan 8.360 nan 0.000 0.462 167 Y N -1.234 119.104 120.300 0.063 0.000 2.242 167 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 167 Y C 2.295 178.215 175.900 0.033 0.000 1.137 167 Y CA 0.960 59.082 58.100 0.037 0.000 1.181 167 Y CB -1.232 37.246 38.460 0.029 0.000 0.989 167 Y HN 0.205 nan 8.280 nan 0.000 0.527 168 Y N -0.052 120.352 120.300 0.174 0.000 2.114 168 Y HA -0.227 4.323 4.550 -0.000 0.000 0.284 168 Y C 2.578 178.531 175.900 0.089 0.000 1.143 168 Y CA 1.848 60.012 58.100 0.106 0.000 1.135 168 Y CB -0.526 37.974 38.460 0.067 0.000 0.980 168 Y HN 0.043 nan 8.280 nan 0.000 0.499 169 A N -0.392 122.583 122.820 0.257 0.000 1.930 169 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 169 A C 2.207 179.864 177.584 0.122 0.000 1.175 169 A CA 1.646 53.787 52.037 0.174 0.000 0.627 169 A CB -0.647 18.433 19.000 0.132 0.000 0.815 169 A HN 0.468 nan 8.150 nan 0.000 0.443 170 K N 0.614 121.088 120.400 0.124 0.000 2.032 170 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 170 K C 2.152 178.815 176.600 0.105 0.000 1.048 170 K CA 2.045 58.397 56.287 0.109 0.000 0.927 170 K CB -0.206 32.375 32.500 0.135 0.000 0.712 170 K HN 0.625 nan 8.250 nan 0.000 0.441 171 K N 0.024 120.463 120.400 0.065 0.000 2.103 171 K HA -0.136 4.184 4.320 -0.000 0.000 0.204 171 K C 2.106 178.745 176.600 0.064 0.000 1.052 171 K CA 1.021 57.339 56.287 0.052 0.000 0.945 171 K CB -0.171 32.298 32.500 -0.051 0.000 0.722 171 K HN 0.033 nan 8.250 nan 0.000 0.443 172 R N 0.627 121.143 120.500 0.026 0.000 2.070 172 R HA -0.059 4.281 4.340 -0.000 0.000 0.233 172 R C 2.577 178.913 176.300 0.060 0.000 1.137 172 R CA 1.652 57.772 56.100 0.032 0.000 0.945 172 R CB -0.485 29.860 30.300 0.075 0.000 0.845 172 R HN 0.396 nan 8.270 nan 0.000 0.430 173 A N 0.259 123.135 122.820 0.094 0.000 1.930 173 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 173 A C 1.926 179.593 177.584 0.139 0.000 1.175 173 A CA 0.925 53.022 52.037 0.100 0.000 0.627 173 A CB -0.560 18.506 19.000 0.109 0.000 0.815 173 A HN 0.326 nan 8.150 nan 0.000 0.443 174 F N 0.733 120.681 119.950 -0.003 0.000 2.102 174 F HA -0.122 4.405 4.527 0.000 0.000 0.298 174 F C 2.664 178.455 175.800 -0.015 0.000 1.105 174 F CA 2.069 60.064 58.000 -0.010 0.000 1.239 174 F CB -0.780 38.210 39.000 -0.017 0.000 0.991 174 F HN 0.226 nan 8.300 nan 0.000 0.474 175 T N -0.819 113.692 114.554 -0.073 0.000 2.821 175 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 175 T C 2.085 176.688 174.700 -0.160 0.000 1.046 175 T CA 1.603 63.602 62.100 -0.167 0.000 1.139 175 T CB -0.234 68.591 68.868 -0.073 0.000 0.871 175 T HN 0.060 nan 8.240 nan 0.000 0.454 176 K N 1.050 121.398 120.400 -0.086 0.000 2.026 176 K HA 0.026 4.346 4.320 -0.000 0.000 0.208 176 K C 2.284 178.834 176.600 -0.084 0.000 1.048 176 K CA 1.570 57.820 56.287 -0.061 0.000 0.929 176 K CB -0.144 32.349 32.500 -0.013 0.000 0.713 176 K HN 0.274 nan 8.250 nan 0.000 0.439 177 K N -0.508 119.832 120.400 -0.099 0.000 2.057 177 K HA -0.056 4.264 4.320 -0.000 0.000 0.206 177 K C 1.886 178.378 176.600 -0.180 0.000 1.050 177 K CA 1.298 57.528 56.287 -0.095 0.000 0.935 177 K CB -0.093 32.386 32.500 -0.034 0.000 0.715 177 K HN -0.059 nan 8.250 nan 0.000 0.439 178 V N 1.583 121.284 119.914 -0.355 0.000 2.594 178 V HA -0.151 3.969 4.120 -0.000 0.000 0.253 178 V C 1.165 177.121 176.094 -0.230 0.000 1.069 178 V CA 1.268 63.322 62.300 -0.409 0.000 1.082 178 V CB -0.612 30.812 31.823 -0.665 0.000 0.680 178 V HN 0.273 nan 8.190 nan 0.000 0.469 179 A N 0.712 123.440 122.820 -0.154 0.000 3.051 179 A HA 0.256 4.576 4.320 -0.000 0.000 0.275 179 A C 1.335 178.867 177.584 -0.086 0.000 1.900 179 A CA 0.841 52.811 52.037 -0.112 0.000 1.496 179 A CB -0.630 18.322 19.000 -0.081 0.000 1.013 179 A HN 0.661 nan 8.150 nan 0.000 0.611 180 S N -0.811 114.833 115.700 -0.094 0.000 2.787 180 S HA 0.545 5.015 4.470 -0.000 0.000 0.255 180 S C 0.333 174.897 174.600 -0.059 0.000 1.051 180 S CA 0.439 58.596 58.200 -0.071 0.000 1.124 180 S CB 0.254 63.415 63.200 -0.065 0.000 1.104 180 S HN 1.486 nan 8.310 nan 0.000 0.623 181 A N 1.479 124.261 122.820 -0.063 0.000 2.466 181 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 181 A C -1.071 176.483 177.584 -0.050 0.000 1.234 181 A CA -0.646 51.363 52.037 -0.047 0.000 0.752 181 A CB 0.343 19.323 19.000 -0.034 0.000 1.153 181 A HN 0.341 nan 8.150 nan 0.000 0.458 182 N N 1.752 120.423 118.700 -0.048 0.000 2.501 182 N HA 0.497 5.237 4.740 -0.000 0.000 0.245 182 N C 0.159 175.651 175.510 -0.031 0.000 0.974 182 N CA -0.116 52.912 53.050 -0.037 0.000 0.941 182 N CB 1.709 40.173 38.487 -0.037 0.000 1.122 182 N HN 0.817 nan 8.380 nan 0.000 0.507 183 A N 2.711 125.515 122.820 -0.026 0.000 2.583 183 A HA 0.232 4.552 4.320 -0.000 0.000 0.249 183 A C 0.080 177.652 177.584 -0.020 0.000 1.035 183 A CA 0.730 52.753 52.037 -0.022 0.000 0.777 183 A CB -0.189 18.800 19.000 -0.018 0.000 0.942 183 A HN 0.564 nan 8.150 nan 0.000 0.516 184 T N 0.753 115.295 114.554 -0.020 0.000 4.092 184 T HA 0.601 4.951 4.350 -0.000 0.000 0.406 184 T C -0.197 174.492 174.700 -0.018 0.000 0.966 184 T CA 0.467 62.556 62.100 -0.017 0.000 1.018 184 T CB -0.186 68.671 68.868 -0.017 0.000 1.258 184 T HN 2.573 nan 8.240 nan 0.000 0.438 185 A N 2.583 125.395 122.820 -0.014 0.000 4.731 185 A HA 0.833 5.153 4.320 -0.000 0.000 0.142 185 A C 1.406 178.984 177.584 -0.010 0.000 1.163 185 A CA 0.362 52.391 52.037 -0.013 0.000 1.193 185 A CB -1.176 17.818 19.000 -0.010 0.000 1.702 185 A HN 1.697 nan 8.150 nan 0.000 0.820 186 A N -0.769 122.045 122.820 -0.010 0.000 1.862 186 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 186 A C 0.829 178.409 177.584 -0.007 0.000 1.251 186 A CA 2.859 54.891 52.037 -0.009 0.000 0.673 186 A CB -1.109 17.886 19.000 -0.008 0.000 0.843 186 A HN 2.070 nan 8.150 nan 0.000 0.458 187 E N -1.207 118.990 120.200 -0.005 0.000 3.301 187 E HA -0.151 4.199 4.350 -0.000 0.000 0.171 187 E C 1.017 177.616 176.600 -0.001 0.000 2.011 187 E CA 1.018 57.416 56.400 -0.003 0.000 0.763 187 E CB -1.434 28.264 29.700 -0.004 0.000 1.050 187 E HN 0.994 nan 8.360 nan 0.000 0.342 188 S N 2.459 118.159 115.700 0.000 0.000 2.724 188 S HA -0.464 4.006 4.470 -0.000 0.000 0.348 188 S C 1.535 176.136 174.600 0.001 0.000 1.374 188 S CA 2.142 60.343 58.200 0.002 0.000 1.101 188 S CB -0.590 62.613 63.200 0.005 0.000 1.222 188 S HN 0.590 nan 8.310 nan 0.000 0.442 189 D N 1.217 121.618 120.400 0.002 0.000 5.834 189 D HA -0.215 4.425 4.640 -0.000 0.000 0.205 189 D C 1.818 178.116 176.300 -0.003 0.000 1.697 189 D CA 1.832 55.833 54.000 0.002 0.000 0.814 189 D CB -1.316 39.485 40.800 0.001 0.000 0.832 189 D HN 0.499 nan 8.370 nan 0.000 0.753 190 V N 0.918 120.827 119.914 -0.008 0.000 2.332 190 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 190 V C 2.557 178.639 176.094 -0.019 0.000 1.055 190 V CA 2.031 64.323 62.300 -0.014 0.000 1.038 190 V CB -0.799 31.015 31.823 -0.014 0.000 0.651 190 V HN 0.373 nan 8.190 nan 0.000 0.450 191 A N -0.091 122.719 122.820 -0.017 0.000 1.908 191 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 191 A C 2.251 179.820 177.584 -0.026 0.000 1.181 191 A CA 2.120 54.144 52.037 -0.021 0.000 0.627 191 A CB -0.463 18.532 19.000 -0.010 0.000 0.818 191 A HN 0.583 nan 8.150 nan 0.000 0.445 192 K N -0.453 119.942 120.400 -0.009 0.000 2.032 192 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 192 K C 2.314 178.904 176.600 -0.016 0.000 1.048 192 K CA 1.800 58.089 56.287 0.003 0.000 0.927 192 K CB -0.326 32.185 32.500 0.018 0.000 0.712 192 K HN 0.646 nan 8.250 nan 0.000 0.441 193 Q N 0.816 120.603 119.800 -0.021 0.000 2.061 193 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 193 Q C 2.328 178.295 176.000 -0.055 0.000 0.984 193 Q CA 1.377 57.163 55.803 -0.028 0.000 0.846 193 Q CB -0.288 28.437 28.738 -0.022 0.000 0.902 193 Q HN 0.301 nan 8.270 nan 0.000 0.421 194 L N 0.192 121.375 121.223 -0.067 0.000 2.017 194 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 194 L C 2.568 179.341 176.870 -0.162 0.000 1.073 194 L CA 1.126 55.911 54.840 -0.091 0.000 0.745 194 L CB -0.686 41.329 42.059 -0.074 0.000 0.894 194 L HN 0.207 nan 8.230 nan 0.000 0.432 195 A N -0.039 122.657 122.820 -0.207 0.000 1.902 195 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 195 A C 2.523 179.753 177.584 -0.589 0.000 1.181 195 A CA 1.791 53.562 52.037 -0.442 0.000 0.623 195 A CB -0.719 18.127 19.000 -0.256 0.000 0.818 195 A HN 0.399 nan 8.150 nan 0.000 0.443 196 A N -0.027 122.675 122.820 -0.197 0.000 1.872 196 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 196 A C 2.074 179.665 177.584 0.012 0.000 1.187 196 A CA 1.681 53.723 52.037 0.009 0.000 0.614 196 A CB -0.730 18.290 19.000 0.033 0.000 0.826 196 A HN 0.683 nan 8.150 nan 0.000 0.442 197 L N -1.078 120.113 121.223 -0.053 0.000 1.982 197 L HA 0.244 4.584 4.340 -0.000 0.000 0.206 197 L C 2.494 179.314 176.870 -0.084 0.000 1.078 197 L CA 1.775 56.594 54.840 -0.034 0.000 0.749 197 L CB -2.047 39.998 42.059 -0.024 0.000 0.894 197 L HN 0.301 nan 8.230 nan 0.000 0.436 198 G N -0.771 107.920 108.800 -0.182 0.000 3.202 198 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.271 198 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.271 198 G C 0.642 175.455 174.900 -0.146 0.000 1.078 198 G CA 1.980 46.940 45.100 -0.235 0.000 0.797 198 G HN 0.455 nan 8.290 nan 0.000 0.698 199 Y N 0.000 120.300 120.300 0.000 0.000 2.660 199 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 199 Y CA 0.000 58.100 58.100 0.000 0.000 1.940 199 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 199 Y HN 0.000 nan 8.280 nan 0.000 0.758