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 3ke8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQILLANPRG FCAGVDRAIS IVENALAIYG APIYVRHEVV HNRYVVDSLR DATA SEQUENCE ERGAIFIEQI SEVPDGAILI FSAHGVSQAV RNEAKSRDLT VFDATCPLVT DATA SEQUENCE KVHMEVARAS RRGEESILIG HAGHPEVEGT MGQYSNPEGG MYLVESPDDV DATA SEQUENCE WKLTVKNEEK LSFMTQTTLS VDDTSDVIDA LRKRFPKIVG PRKDDICYAT DATA SEQUENCE TNRQEAVRAL AEQAEVVLVV GSKNSSNSNR LAELAQRMGK RAFLIDDAKD DATA SEQUENCE IQEEWVKEVK CVGVTAGASA PDILVQNVVA RLQQLGGGEA IPLEGREENI DATA SEQUENCE VFEVPKELR 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 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 Q N 3.623 123.433 119.800 0.016 0.000 2.241 2 Q HA 0.617 4.960 4.340 0.005 0.000 0.254 2 Q C -1.662 174.348 176.000 0.018 0.000 0.917 2 Q CA -0.613 55.199 55.803 0.015 0.000 0.919 2 Q CB 1.240 29.986 28.738 0.013 0.000 1.237 2 Q HN 0.670 nan 8.270 nan 0.000 0.434 3 I N 4.433 125.012 120.570 0.015 0.000 2.339 3 I HA 0.267 4.440 4.170 0.005 0.000 0.290 3 I C -1.049 175.077 176.117 0.015 0.000 0.994 3 I CA -0.332 60.978 61.300 0.017 0.000 1.191 3 I CB 1.344 39.352 38.000 0.015 0.000 1.343 3 I HN 0.541 nan 8.210 nan 0.000 0.458 4 L N 7.174 128.407 121.223 0.017 0.000 2.334 4 L HA 0.615 4.958 4.340 0.005 0.000 0.276 4 L C -0.785 176.094 176.870 0.015 0.000 1.014 4 L CA -0.604 54.244 54.840 0.014 0.000 0.815 4 L CB 1.374 43.442 42.059 0.015 0.000 1.268 4 L HN 0.245 nan 8.230 nan 0.000 0.428 5 L N 2.181 123.410 121.223 0.011 0.000 2.333 5 L HA 0.792 5.135 4.340 0.005 0.000 0.280 5 L C 0.250 177.127 176.870 0.011 0.000 1.004 5 L CA -0.535 54.311 54.840 0.010 0.000 0.820 5 L CB 1.478 43.540 42.059 0.005 0.000 1.247 5 L HN 0.718 nan 8.230 nan 0.000 0.416 6 A N 3.145 125.972 122.820 0.013 0.000 2.386 6 A HA 0.643 4.966 4.320 0.005 0.000 0.248 6 A C -0.147 177.446 177.584 0.014 0.000 1.082 6 A CA -0.269 51.776 52.037 0.013 0.000 0.789 6 A CB 0.096 19.105 19.000 0.014 0.000 1.025 6 A HN 0.741 nan 8.150 nan 0.000 0.490 7 N N 1.660 120.370 118.700 0.016 0.000 2.425 7 N HA 0.422 5.165 4.740 0.005 0.000 0.289 7 N C -3.095 172.429 175.510 0.024 0.000 1.074 7 N CA -0.726 52.336 53.050 0.020 0.000 0.905 7 N CB 2.758 41.255 38.487 0.017 0.000 1.586 7 N HN 0.479 nan 8.380 nan 0.000 0.490 8 P HA 0.369 nan 4.420 nan 0.000 0.276 8 P C -0.704 176.615 177.300 0.031 0.000 1.261 8 P CA -0.236 62.886 63.100 0.037 0.000 0.800 8 P CB 1.473 33.206 31.700 0.055 0.000 1.066 9 R N -1.763 118.759 120.500 0.036 0.000 2.716 9 R HA 0.649 4.992 4.340 0.005 0.000 0.271 9 R C -0.075 176.259 176.300 0.056 0.000 1.028 9 R CA -0.379 55.743 56.100 0.036 0.000 0.883 9 R CB 0.375 30.689 30.300 0.024 0.000 1.250 9 R HN 0.734 nan 8.270 nan 0.000 0.465 10 G N 0.506 109.350 108.800 0.074 0.000 2.598 10 G HA2 -0.242 3.721 3.960 0.005 0.000 0.244 10 G HA3 -0.242 3.721 3.960 0.005 0.000 0.244 10 G C -0.665 174.383 174.900 0.247 0.000 1.302 10 G CA -0.130 45.047 45.100 0.129 0.000 0.903 10 G HN 0.499 nan 8.290 nan 0.000 0.575 11 F N 1.351 121.320 119.950 0.031 0.000 2.537 11 F HA 0.224 4.753 4.527 0.004 0.000 0.402 11 F C 1.959 177.785 175.800 0.042 0.000 1.005 11 F CA -0.016 58.008 58.000 0.040 0.000 1.203 11 F CB -0.957 38.071 39.000 0.047 0.000 0.955 11 F HN 0.888 nan 8.300 nan 0.000 0.547 12 C N 1.930 121.302 119.300 0.121 0.000 2.354 12 C HA 0.850 5.313 4.460 0.005 0.000 0.381 12 C C 1.491 176.539 174.990 0.097 0.000 1.240 12 C CA -0.328 58.746 59.018 0.093 0.000 2.089 12 C CB 0.724 28.455 27.740 -0.015 0.000 2.234 12 C HN 0.964 nan 8.230 nan 0.000 0.544 13 A N 0.759 123.678 122.820 0.165 0.000 1.933 13 A HA 0.167 4.490 4.320 0.005 0.000 0.218 13 A C 2.155 179.874 177.584 0.224 0.000 1.175 13 A CA 2.225 54.307 52.037 0.076 0.000 0.628 13 A CB -1.494 17.337 19.000 -0.281 0.000 0.814 13 A HN 1.444 nan 8.150 nan 0.000 0.444 14 G N -0.775 108.205 108.800 0.300 0.000 2.402 14 G HA2 -0.062 3.901 3.960 0.005 0.000 0.216 14 G HA3 -0.062 3.901 3.960 0.005 0.000 0.216 14 G C 1.507 176.410 174.900 0.003 0.000 1.162 14 G CA 1.128 46.358 45.100 0.216 0.000 0.777 14 G HN 0.293 nan 8.290 nan 0.000 0.539 15 V N 1.025 120.874 119.914 -0.108 0.000 2.307 15 V HA -0.145 3.977 4.120 0.005 0.000 0.245 15 V C 2.502 178.377 176.094 -0.364 0.000 1.045 15 V CA 2.305 64.429 62.300 -0.293 0.000 1.024 15 V CB -0.314 31.229 31.823 -0.467 0.000 0.651 15 V HN 0.383 nan 8.190 nan 0.000 0.449 16 D N -0.234 119.977 120.400 -0.316 0.000 2.144 16 D HA -0.213 4.430 4.640 0.005 0.000 0.199 16 D C 2.326 178.604 176.300 -0.035 0.000 0.984 16 D CA 1.451 55.350 54.000 -0.168 0.000 0.834 16 D CB -0.125 40.696 40.800 0.034 0.000 0.955 16 D HN 0.314 nan 8.370 nan 0.000 0.465 17 R N -0.072 120.436 120.500 0.013 0.000 2.066 17 R HA -0.079 4.264 4.340 0.005 0.000 0.232 17 R C 2.157 178.464 176.300 0.011 0.000 1.131 17 R CA 1.512 57.641 56.100 0.048 0.000 0.955 17 R CB -0.363 30.008 30.300 0.117 0.000 0.851 17 R HN 0.145 nan 8.270 nan 0.000 0.432 18 A N 1.201 124.011 122.820 -0.017 0.000 1.883 18 A HA -0.151 4.172 4.320 0.005 0.000 0.217 18 A C 2.212 179.797 177.584 0.002 0.000 1.186 18 A CA 1.620 53.649 52.037 -0.014 0.000 0.624 18 A CB -0.578 18.394 19.000 -0.045 0.000 0.822 18 A HN 0.408 nan 8.150 nan 0.000 0.444 19 I N -0.268 120.290 120.570 -0.021 0.000 2.226 19 I HA -0.218 3.954 4.170 0.005 0.000 0.245 19 I C 2.611 178.751 176.117 0.037 0.000 1.100 19 I CA 1.442 62.757 61.300 0.025 0.000 1.374 19 I CB -0.271 37.747 38.000 0.029 0.000 1.057 19 I HN 0.227 nan 8.210 nan 0.000 0.413 20 S N 0.702 116.418 115.700 0.027 0.000 2.399 20 S HA -0.100 4.373 4.470 0.005 0.000 0.231 20 S C 2.012 176.607 174.600 -0.008 0.000 1.022 20 S CA 0.917 59.130 58.200 0.022 0.000 0.983 20 S CB -0.149 63.066 63.200 0.026 0.000 0.803 20 S HN 0.267 nan 8.310 nan 0.000 0.480 21 I N 1.392 121.954 120.570 -0.013 0.000 2.163 21 I HA -0.115 4.058 4.170 0.005 0.000 0.243 21 I C 2.268 178.353 176.117 -0.052 0.000 1.085 21 I CA 1.177 62.448 61.300 -0.048 0.000 1.347 21 I CB -1.407 36.581 38.000 -0.020 0.000 1.044 21 I HN 0.166 nan 8.210 nan 0.000 0.408 22 V N 0.690 120.601 119.914 -0.005 0.000 2.307 22 V HA -0.220 3.903 4.120 0.005 0.000 0.245 22 V C 2.403 178.492 176.094 -0.008 0.000 1.045 22 V CA 1.483 63.784 62.300 0.001 0.000 1.024 22 V CB -0.694 31.152 31.823 0.038 0.000 0.651 22 V HN 0.403 nan 8.190 nan 0.000 0.449 23 E N 0.583 120.786 120.200 0.005 0.000 2.058 23 E HA -0.243 4.110 4.350 0.005 0.000 0.194 23 E C 2.111 178.695 176.600 -0.025 0.000 0.997 23 E CA 1.612 58.013 56.400 0.001 0.000 0.801 23 E CB -0.272 29.439 29.700 0.018 0.000 0.746 23 E HN 0.568 nan 8.360 nan 0.000 0.450 24 N N 0.708 119.380 118.700 -0.047 0.000 2.166 24 N HA -0.120 4.622 4.740 0.005 0.000 0.186 24 N C 1.613 177.058 175.510 -0.109 0.000 1.019 24 N CA 1.299 54.299 53.050 -0.083 0.000 0.856 24 N CB -0.392 38.032 38.487 -0.104 0.000 0.993 24 N HN 0.155 nan 8.380 nan 0.000 0.426 25 A N 0.668 123.432 122.820 -0.094 0.000 1.969 25 A HA -0.018 4.305 4.320 0.005 0.000 0.218 25 A C 2.268 179.884 177.584 0.054 0.000 1.169 25 A CA 0.831 52.861 52.037 -0.012 0.000 0.635 25 A CB -0.632 18.373 19.000 0.008 0.000 0.810 25 A HN 0.222 nan 8.150 nan 0.000 0.445 26 L N -1.041 120.187 121.223 0.007 0.000 2.093 26 L HA -0.141 4.201 4.340 0.005 0.000 0.208 26 L C 3.014 179.877 176.870 -0.012 0.000 1.085 26 L CA 0.957 55.802 54.840 0.008 0.000 0.755 26 L CB -0.366 41.688 42.059 -0.009 0.000 0.904 26 L HN 0.439 nan 8.230 nan 0.000 0.435 27 A N -0.256 122.538 122.820 -0.043 0.000 1.968 27 A HA -0.096 4.227 4.320 0.005 0.000 0.217 27 A C 2.122 179.642 177.584 -0.106 0.000 1.169 27 A CA 0.968 52.969 52.037 -0.061 0.000 0.638 27 A CB -0.242 18.721 19.000 -0.061 0.000 0.812 27 A HN 0.225 nan 8.150 nan 0.000 0.446 28 I N -1.813 118.647 120.570 -0.184 0.000 2.235 28 I HA -0.106 4.067 4.170 0.005 0.000 0.241 28 I C 1.899 177.772 176.117 -0.407 0.000 1.085 28 I CA 1.471 62.547 61.300 -0.374 0.000 1.378 28 I CB -1.398 36.216 38.000 -0.643 0.000 1.076 28 I HN 0.413 nan 8.210 nan 0.000 0.415 29 Y N 0.820 121.117 120.300 -0.005 0.000 2.458 29 Y HA 0.451 5.004 4.550 0.005 0.000 0.254 29 Y C 1.536 177.440 175.900 0.008 0.000 1.120 29 Y CA 0.180 58.290 58.100 0.016 0.000 1.282 29 Y CB -0.456 38.033 38.460 0.047 0.000 1.109 29 Y HN 0.278 nan 8.280 nan 0.000 0.526 30 G N 0.749 109.610 108.800 0.102 0.000 2.855 30 G HA2 0.012 3.975 3.960 0.005 0.000 0.352 30 G HA3 0.012 3.975 3.960 0.005 0.000 0.352 30 G C -0.177 174.757 174.900 0.056 0.000 1.415 30 G CA -0.771 44.363 45.100 0.057 0.000 0.871 30 G HN 0.597 nan 8.290 nan 0.000 0.543 31 A N 1.046 123.877 122.820 0.018 0.000 2.322 31 A HA 0.819 5.142 4.320 0.005 0.000 0.269 31 A C -0.784 176.800 177.584 0.001 0.000 1.094 31 A CA -0.047 51.983 52.037 -0.012 0.000 0.807 31 A CB 0.196 19.177 19.000 -0.033 0.000 1.047 31 A HN 1.105 nan 8.150 nan 0.000 0.487 32 P HA 0.591 nan 4.420 nan 0.000 0.287 32 P C -1.278 175.957 177.300 -0.110 0.000 1.270 32 P CA -0.416 62.609 63.100 -0.125 0.000 0.844 32 P CB 1.287 32.849 31.700 -0.230 0.000 1.068 33 I N 2.315 122.771 120.570 -0.190 0.000 2.389 33 I HA 0.249 4.422 4.170 0.005 0.000 0.288 33 I C -0.200 175.762 176.117 -0.258 0.000 0.999 33 I CA -0.995 60.241 61.300 -0.107 0.000 1.129 33 I CB 0.779 38.745 38.000 -0.056 0.000 1.288 33 I HN 0.336 nan 8.210 nan 0.000 0.444 34 Y N 5.127 125.359 120.300 -0.113 0.000 2.299 34 Y HA 0.442 4.994 4.550 0.005 0.000 0.326 34 Y C 0.436 176.249 175.900 -0.144 0.000 1.164 34 Y CA -0.304 57.715 58.100 -0.134 0.000 1.234 34 Y CB 1.318 39.730 38.460 -0.079 0.000 1.219 34 Y HN 0.201 nan 8.280 nan 0.000 0.497 35 V N 4.161 124.033 119.914 -0.070 0.000 2.577 35 V HA 0.375 4.498 4.120 0.005 0.000 0.303 35 V C -0.395 175.809 176.094 0.184 0.000 1.042 35 V CA -1.364 60.929 62.300 -0.012 0.000 0.872 35 V CB 1.746 33.432 31.823 -0.228 0.000 0.998 35 V HN 0.650 nan 8.190 nan 0.000 0.423 36 R N 3.637 124.312 120.500 0.293 0.000 2.248 36 R HA 0.445 4.788 4.340 0.005 0.000 0.337 36 R C -0.536 176.084 176.300 0.534 0.000 1.085 36 R CA 0.143 56.489 56.100 0.411 0.000 0.934 36 R CB -0.264 30.310 30.300 0.455 0.000 1.034 36 R HN 0.957 nan 8.270 nan 0.000 0.465 37 H N 0.464 119.700 119.070 0.277 0.000 4.850 37 H HA -0.173 4.386 4.556 0.004 0.000 0.264 37 H C -0.856 174.685 175.328 0.357 0.000 0.536 37 H CA 0.702 56.898 56.048 0.247 0.000 0.699 37 H CB -0.115 29.742 29.762 0.158 0.000 0.876 37 H HN 0.695 nan 8.280 nan 0.000 0.309 38 E N 1.316 121.683 120.200 0.279 0.000 2.558 38 E HA 0.032 4.385 4.350 0.005 0.000 0.255 38 E C 1.124 177.912 176.600 0.312 0.000 0.968 38 E CA 0.577 57.033 56.400 0.094 0.000 0.939 38 E CB 1.084 30.791 29.700 0.011 0.000 0.921 38 E HN 0.397 nan 8.360 nan 0.000 0.477 39 V N 4.395 124.552 119.914 0.404 0.000 2.324 39 V HA -0.186 3.937 4.120 0.005 0.000 0.250 39 V C 0.699 176.900 176.094 0.179 0.000 1.060 39 V CA 2.132 64.624 62.300 0.321 0.000 1.042 39 V CB 0.119 32.129 31.823 0.312 0.000 0.650 39 V HN 0.492 nan 8.190 nan 0.000 0.450 40 V N -3.306 116.698 119.914 0.149 0.000 3.114 40 V HA 0.521 4.643 4.120 0.005 0.000 0.308 40 V C -0.276 175.917 176.094 0.165 0.000 1.168 40 V CA -0.962 61.385 62.300 0.078 0.000 1.015 40 V CB 1.335 33.153 31.823 -0.009 0.000 1.050 40 V HN 0.371 nan 8.190 nan 0.000 0.433 41 H N 2.303 121.524 119.070 0.251 0.000 2.970 41 H HA 0.425 4.983 4.556 0.004 0.000 0.226 41 H C -0.199 175.189 175.328 0.100 0.000 1.909 41 H CA 0.239 56.367 56.048 0.134 0.000 1.388 41 H CB -0.025 29.818 29.762 0.134 0.000 1.773 41 H HN 0.752 nan 8.280 nan 0.000 0.559 42 N N 0.618 119.433 118.700 0.192 0.000 2.480 42 N HA 0.100 4.843 4.740 0.005 0.000 0.289 42 N C 0.783 176.363 175.510 0.116 0.000 1.073 42 N CA -0.664 52.487 53.050 0.168 0.000 0.885 42 N CB 1.105 39.725 38.487 0.222 0.000 1.421 42 N HN 0.194 nan 8.380 nan 0.000 0.503 43 R N 2.522 123.082 120.500 0.099 0.000 2.096 43 R HA -0.231 4.112 4.340 0.005 0.000 0.240 43 R C 1.283 177.637 176.300 0.090 0.000 1.139 43 R CA 1.810 57.946 56.100 0.061 0.000 0.952 43 R CB -0.368 29.971 30.300 0.066 0.000 0.854 43 R HN 0.752 nan 8.270 nan 0.000 0.436 44 Y N 0.669 120.991 120.300 0.036 0.000 2.128 44 Y HA -0.260 4.294 4.550 0.006 0.000 0.284 44 Y C 2.004 177.938 175.900 0.058 0.000 1.154 44 Y CA 1.939 60.066 58.100 0.044 0.000 1.149 44 Y CB -0.387 38.105 38.460 0.053 0.000 0.976 44 Y HN -0.116 nan 8.280 nan 0.000 0.505 45 V N -0.906 119.079 119.914 0.119 0.000 2.270 45 V HA -0.303 3.820 4.120 0.005 0.000 0.245 45 V C 2.374 178.458 176.094 -0.017 0.000 1.043 45 V CA 1.753 64.085 62.300 0.053 0.000 1.014 45 V CB -0.901 31.040 31.823 0.196 0.000 0.645 45 V HN 0.359 nan 8.190 nan 0.000 0.447 46 V N 0.217 120.099 119.914 -0.054 0.000 2.287 46 V HA -0.283 3.840 4.120 0.005 0.000 0.248 46 V C 2.321 178.351 176.094 -0.105 0.000 1.053 46 V CA 2.299 64.473 62.300 -0.210 0.000 1.027 46 V CB -0.771 30.801 31.823 -0.418 0.000 0.646 46 V HN 0.539 nan 8.190 nan 0.000 0.447 47 D N 0.142 120.485 120.400 -0.094 0.000 2.123 47 D HA -0.136 4.506 4.640 0.005 0.000 0.196 47 D C 2.456 178.720 176.300 -0.059 0.000 0.992 47 D CA 1.821 55.785 54.000 -0.061 0.000 0.833 47 D CB -0.292 40.471 40.800 -0.061 0.000 0.954 47 D HN 0.402 nan 8.370 nan 0.000 0.455 48 S N 0.063 115.680 115.700 -0.140 0.000 2.368 48 S HA -0.053 4.420 4.470 0.005 0.000 0.224 48 S C 2.185 176.771 174.600 -0.022 0.000 1.029 48 S CA 0.471 58.586 58.200 -0.141 0.000 0.988 48 S CB -0.173 62.854 63.200 -0.288 0.000 0.838 48 S HN 0.254 nan 8.310 nan 0.000 0.462 49 L N 0.958 122.216 121.223 0.058 0.000 2.141 49 L HA -0.043 4.300 4.340 0.005 0.000 0.209 49 L C 2.719 179.675 176.870 0.143 0.000 1.094 49 L CA 0.955 55.878 54.840 0.137 0.000 0.763 49 L CB -0.423 41.815 42.059 0.298 0.000 0.908 49 L HN 0.220 nan 8.230 nan 0.000 0.437 50 R N -0.245 120.377 120.500 0.203 0.000 2.096 50 R HA -0.158 4.185 4.340 0.005 0.000 0.235 50 R C 2.166 178.495 176.300 0.047 0.000 1.127 50 R CA 0.974 57.165 56.100 0.152 0.000 0.968 50 R CB -0.222 30.166 30.300 0.147 0.000 0.861 50 R HN 0.368 nan 8.270 nan 0.000 0.440 51 E N 1.020 121.237 120.200 0.028 0.000 2.021 51 E HA -0.205 4.147 4.350 0.005 0.000 0.200 51 E C 1.907 178.505 176.600 -0.003 0.000 1.015 51 E CA 1.503 57.905 56.400 0.003 0.000 0.824 51 E CB -0.100 29.593 29.700 -0.013 0.000 0.762 51 E HN 0.311 nan 8.360 nan 0.000 0.454 52 R N -1.024 119.474 120.500 -0.003 0.000 2.293 52 R HA -0.056 4.287 4.340 0.005 0.000 0.219 52 R C 1.403 177.689 176.300 -0.023 0.000 1.091 52 R CA 0.707 56.801 56.100 -0.010 0.000 1.004 52 R CB 0.036 30.333 30.300 -0.005 0.000 0.865 52 R HN 0.337 nan 8.270 nan 0.000 0.469 53 G N -0.636 108.144 108.800 -0.035 0.000 2.164 53 G HA2 -0.160 3.803 3.960 0.005 0.000 0.154 53 G HA3 -0.160 3.803 3.960 0.005 0.000 0.154 53 G C -0.042 174.773 174.900 -0.141 0.000 1.014 53 G CA -0.294 44.763 45.100 -0.071 0.000 0.683 53 G HN 0.450 nan 8.290 nan 0.000 0.500 54 A N 0.839 123.569 122.820 -0.150 0.000 2.363 54 A HA 0.730 5.053 4.320 0.005 0.000 0.270 54 A C 0.167 177.495 177.584 -0.427 0.000 1.121 54 A CA -0.119 51.718 52.037 -0.334 0.000 0.800 54 A CB 0.372 19.146 19.000 -0.376 0.000 1.052 54 A HN 0.598 nan 8.150 nan 0.000 0.493 55 I N 2.866 123.078 120.570 -0.597 0.000 2.382 55 I HA 0.290 4.463 4.170 0.005 0.000 0.286 55 I C -1.044 174.808 176.117 -0.442 0.000 1.002 55 I CA -0.493 60.529 61.300 -0.464 0.000 1.135 55 I CB 0.490 38.098 38.000 -0.653 0.000 1.288 55 I HN 0.447 nan 8.210 nan 0.000 0.448 56 F N 7.284 127.222 119.950 -0.020 0.000 2.411 56 F HA 0.512 5.042 4.527 0.005 0.000 0.350 56 F C 0.721 176.554 175.800 0.056 0.000 1.114 56 F CA -0.569 57.455 58.000 0.041 0.000 1.135 56 F CB 0.986 40.005 39.000 0.032 0.000 1.120 56 F HN 0.270 nan 8.300 nan 0.000 0.495 57 I N -0.512 120.197 120.570 0.233 0.000 3.002 57 I HA 0.549 4.722 4.170 0.005 0.000 0.310 57 I C 0.009 176.205 176.117 0.130 0.000 1.087 57 I CA -0.897 60.505 61.300 0.169 0.000 1.017 57 I CB 2.117 40.234 38.000 0.195 0.000 1.226 57 I HN 0.423 nan 8.210 nan 0.000 0.443 58 E N 1.012 121.246 120.200 0.058 0.000 2.290 58 E HA 0.199 4.552 4.350 0.005 0.000 0.197 58 E C -0.026 176.690 176.600 0.192 0.000 0.948 58 E CA 0.554 56.972 56.400 0.031 0.000 0.895 58 E CB 0.694 30.332 29.700 -0.103 0.000 0.865 58 E HN 0.642 nan 8.360 nan 0.000 0.486 59 Q N 0.498 120.374 119.800 0.126 0.000 2.342 59 Q HA 0.324 4.667 4.340 0.005 0.000 0.267 59 Q C 0.910 176.964 176.000 0.091 0.000 1.038 59 Q CA -0.550 55.317 55.803 0.107 0.000 0.832 59 Q CB 2.155 30.934 28.738 0.067 0.000 1.323 59 Q HN -0.053 nan 8.270 nan 0.000 0.448 60 I N 0.757 121.375 120.570 0.080 0.000 2.567 60 I HA -0.207 3.966 4.170 0.005 0.000 0.257 60 I C 1.665 177.782 176.117 -0.001 0.000 1.184 60 I CA 1.175 62.505 61.300 0.049 0.000 1.451 60 I CB -1.050 36.981 38.000 0.053 0.000 1.089 60 I HN 0.561 nan 8.210 nan 0.000 0.441 61 S N 0.951 116.657 115.700 0.009 0.000 2.383 61 S HA -0.205 4.268 4.470 0.005 0.000 0.229 61 S C 1.706 176.292 174.600 -0.022 0.000 1.030 61 S CA 1.245 59.440 58.200 -0.008 0.000 1.002 61 S CB -0.332 62.871 63.200 0.006 0.000 0.829 61 S HN 0.573 nan 8.310 nan 0.000 0.467 62 E N 0.728 120.929 120.200 0.001 0.000 2.333 62 E HA -0.039 4.314 4.350 0.005 0.000 0.198 62 E C -0.164 176.396 176.600 -0.066 0.000 1.007 62 E CA 0.385 56.793 56.400 0.013 0.000 0.845 62 E CB -0.097 29.647 29.700 0.074 0.000 0.766 62 E HN 0.250 nan 8.360 nan 0.000 0.507 63 V N 3.025 122.832 119.914 -0.179 0.000 2.406 63 V HA 0.164 4.287 4.120 0.005 0.000 0.272 63 V C -2.117 173.749 176.094 -0.380 0.000 1.043 63 V CA -1.826 60.175 62.300 -0.499 0.000 0.915 63 V CB 0.957 32.503 31.823 -0.462 0.000 0.988 63 V HN -0.042 nan 8.190 nan 0.000 0.466 64 P HA 0.232 nan 4.420 nan 0.000 0.274 64 P C -0.680 176.497 177.300 -0.204 0.000 1.237 64 P CA -0.491 62.474 63.100 -0.225 0.000 0.793 64 P CB 0.515 32.124 31.700 -0.152 0.000 0.977 65 D N 0.129 120.453 120.400 -0.126 0.000 2.400 65 D HA 0.342 4.985 4.640 0.005 0.000 0.238 65 D C 1.467 177.707 176.300 -0.099 0.000 1.157 65 D CA 1.476 55.412 54.000 -0.106 0.000 0.889 65 D CB -0.142 40.614 40.800 -0.073 0.000 1.199 65 D HN 0.640 nan 8.370 nan 0.000 0.436 66 G N 0.031 108.771 108.800 -0.099 0.000 2.184 66 G HA2 -0.171 3.792 3.960 0.005 0.000 0.264 66 G HA3 -0.171 3.792 3.960 0.005 0.000 0.264 66 G C 0.466 175.308 174.900 -0.096 0.000 0.975 66 G CA 0.349 45.397 45.100 -0.087 0.000 0.642 66 G HN 0.790 nan 8.290 nan 0.000 0.536 67 A N -0.724 122.021 122.820 -0.124 0.000 2.257 67 A HA 0.810 5.133 4.320 0.005 0.000 0.289 67 A C 0.038 177.550 177.584 -0.120 0.000 1.095 67 A CA -0.259 51.718 52.037 -0.100 0.000 0.836 67 A CB 0.557 19.434 19.000 -0.205 0.000 1.111 67 A HN 0.694 nan 8.150 nan 0.000 0.497 68 I N 0.387 120.927 120.570 -0.049 0.000 2.359 68 I HA 0.418 4.591 4.170 0.005 0.000 0.294 68 I C -0.185 175.927 176.117 -0.009 0.000 0.987 68 I CA 0.140 61.383 61.300 -0.096 0.000 1.225 68 I CB 1.280 39.233 38.000 -0.079 0.000 1.366 68 I HN 0.519 nan 8.210 nan 0.000 0.466 69 L N 7.088 128.242 121.223 -0.115 0.000 2.365 69 L HA 0.656 4.999 4.340 0.005 0.000 0.273 69 L C -1.222 175.536 176.870 -0.188 0.000 1.000 69 L CA -0.583 54.193 54.840 -0.107 0.000 0.819 69 L CB 1.587 43.538 42.059 -0.181 0.000 1.284 69 L HN 0.498 nan 8.230 nan 0.000 0.418 70 I N 3.907 124.423 120.570 -0.090 0.000 2.436 70 I HA 0.334 4.507 4.170 0.005 0.000 0.289 70 I C -0.761 175.358 176.117 0.002 0.000 1.010 70 I CA -0.439 60.821 61.300 -0.067 0.000 1.098 70 I CB 1.870 39.907 38.000 0.062 0.000 1.266 70 I HN 0.422 nan 8.210 nan 0.000 0.434 71 F N 3.686 123.701 119.950 0.107 0.000 2.412 71 F HA 0.220 4.750 4.527 0.004 0.000 0.348 71 F C 1.339 177.204 175.800 0.107 0.000 1.102 71 F CA -0.638 57.421 58.000 0.098 0.000 1.196 71 F CB 1.335 40.376 39.000 0.068 0.000 1.144 71 F HN 0.522 nan 8.300 nan 0.000 0.541 72 S N 2.285 118.191 115.700 0.344 0.000 2.596 72 S HA 0.233 4.706 4.470 0.005 0.000 0.260 72 S C 1.114 175.788 174.600 0.125 0.000 1.336 72 S CA -0.363 57.996 58.200 0.265 0.000 0.993 72 S CB 1.291 64.738 63.200 0.413 0.000 0.923 72 S HN 0.803 nan 8.310 nan 0.000 0.567 73 A N 0.534 123.313 122.820 -0.069 0.000 2.070 73 A HA -0.048 4.275 4.320 0.005 0.000 0.220 73 A C 1.680 179.093 177.584 -0.285 0.000 1.159 73 A CA 1.670 53.576 52.037 -0.219 0.000 0.656 73 A CB -1.296 17.512 19.000 -0.319 0.000 0.800 73 A HN 0.997 nan 8.150 nan 0.000 0.453 74 H N -0.773 118.290 119.070 -0.010 0.000 2.495 74 H HA 0.382 4.940 4.556 0.004 0.000 0.287 74 H C 1.348 176.689 175.328 0.023 0.000 1.033 74 H CA 0.445 56.502 56.048 0.015 0.000 1.307 74 H CB -0.215 29.563 29.762 0.027 0.000 1.401 74 H HN 0.750 nan 8.280 nan 0.000 0.555 75 G N -0.331 108.530 108.800 0.102 0.000 2.662 75 G HA2 0.054 4.017 3.960 0.005 0.000 0.686 75 G HA3 0.054 4.017 3.960 0.005 0.000 0.686 75 G C -0.675 174.239 174.900 0.023 0.000 1.271 75 G CA -0.528 44.629 45.100 0.095 0.000 0.816 75 G HN 0.769 nan 8.290 nan 0.000 0.608 76 V N -2.331 117.536 119.914 -0.078 0.000 3.130 76 V HA 0.983 5.106 4.120 0.005 0.000 0.310 76 V C 0.681 176.626 176.094 -0.247 0.000 1.158 76 V CA 0.192 62.338 62.300 -0.257 0.000 1.029 76 V CB 1.414 32.880 31.823 -0.595 0.000 1.057 76 V HN 2.527 nan 8.190 nan 0.000 0.436 77 S N 1.247 116.807 115.700 -0.234 0.000 2.608 77 S HA 0.242 4.715 4.470 0.005 0.000 0.261 77 S C 0.748 175.219 174.600 -0.214 0.000 1.314 77 S CA -0.237 57.833 58.200 -0.216 0.000 0.992 77 S CB 0.953 64.065 63.200 -0.146 0.000 0.935 77 S HN 0.823 nan 8.310 nan 0.000 0.564 78 Q N 0.532 120.226 119.800 -0.176 0.000 2.167 78 Q HA -0.032 4.311 4.340 0.005 0.000 0.202 78 Q C 2.521 178.459 176.000 -0.104 0.000 0.970 78 Q CA 1.653 57.375 55.803 -0.135 0.000 0.855 78 Q CB -1.127 27.543 28.738 -0.114 0.000 0.911 78 Q HN 0.907 nan 8.270 nan 0.000 0.438 79 A N 0.281 123.045 122.820 -0.095 0.000 1.877 79 A HA -0.133 4.190 4.320 0.005 0.000 0.216 79 A C 2.436 179.983 177.584 -0.061 0.000 1.186 79 A CA 1.571 53.569 52.037 -0.065 0.000 0.620 79 A CB -0.695 18.273 19.000 -0.053 0.000 0.822 79 A HN 0.204 nan 8.150 nan 0.000 0.443 80 V N -0.026 119.832 119.914 -0.092 0.000 2.295 80 V HA -0.252 3.871 4.120 0.005 0.000 0.246 80 V C 2.665 178.715 176.094 -0.073 0.000 1.049 80 V CA 2.298 64.548 62.300 -0.084 0.000 1.024 80 V CB -0.780 30.952 31.823 -0.153 0.000 0.648 80 V HN 0.674 nan 8.190 nan 0.000 0.447 81 R N 0.296 120.696 120.500 -0.167 0.000 2.083 81 R HA -0.196 4.146 4.340 0.005 0.000 0.237 81 R C 2.185 178.511 176.300 0.044 0.000 1.137 81 R CA 2.076 58.135 56.100 -0.068 0.000 0.951 81 R CB -0.291 29.932 30.300 -0.129 0.000 0.851 81 R HN 0.550 nan 8.270 nan 0.000 0.434 82 N N 0.587 119.283 118.700 -0.007 0.000 2.188 82 N HA -0.188 4.555 4.740 0.005 0.000 0.184 82 N C 1.560 177.075 175.510 0.009 0.000 1.018 82 N CA 1.165 54.215 53.050 -0.001 0.000 0.858 82 N CB -0.209 38.265 38.487 -0.021 0.000 0.989 82 N HN 0.446 nan 8.380 nan 0.000 0.426 83 E N 0.806 121.012 120.200 0.010 0.000 2.110 83 E HA -0.088 4.265 4.350 0.005 0.000 0.193 83 E C 1.710 178.326 176.600 0.028 0.000 0.988 83 E CA 0.922 57.329 56.400 0.013 0.000 0.804 83 E CB 0.059 29.767 29.700 0.013 0.000 0.745 83 E HN 0.314 nan 8.360 nan 0.000 0.458 84 A N 1.140 124.003 122.820 0.072 0.000 1.929 84 A HA -0.142 4.181 4.320 0.005 0.000 0.216 84 A C 2.068 179.668 177.584 0.027 0.000 1.176 84 A CA 1.390 53.477 52.037 0.083 0.000 0.628 84 A CB -0.297 18.847 19.000 0.240 0.000 0.816 84 A HN 0.140 nan 8.150 nan 0.000 0.444 85 K N 0.437 120.858 120.400 0.035 0.000 2.228 85 K HA -0.091 4.232 4.320 0.005 0.000 0.202 85 K C 2.104 178.694 176.600 -0.017 0.000 1.051 85 K CA 1.367 57.655 56.287 0.000 0.000 0.960 85 K CB -0.116 32.389 32.500 0.009 0.000 0.743 85 K HN 0.585 nan 8.250 nan 0.000 0.458 86 S N 0.239 115.932 115.700 -0.012 0.000 2.453 86 S HA 0.016 4.489 4.470 0.005 0.000 0.231 86 S C 0.833 175.416 174.600 -0.028 0.000 1.005 86 S CA -0.010 58.179 58.200 -0.019 0.000 0.949 86 S CB -0.095 63.096 63.200 -0.015 0.000 0.774 86 S HN 0.108 nan 8.310 nan 0.000 0.510 87 R N 1.604 122.084 120.500 -0.032 0.000 2.549 87 R HA 0.314 4.657 4.340 0.005 0.000 0.267 87 R C -0.607 175.656 176.300 -0.062 0.000 1.045 87 R CA -0.531 55.541 56.100 -0.047 0.000 1.115 87 R CB 0.019 30.287 30.300 -0.053 0.000 1.121 87 R HN 0.211 nan 8.270 nan 0.000 0.543 88 D N 1.858 122.216 120.400 -0.070 0.000 2.994 88 D HA 0.158 4.801 4.640 0.005 0.000 0.240 88 D C -0.592 175.644 176.300 -0.106 0.000 1.195 88 D CA 0.028 53.981 54.000 -0.079 0.000 0.957 88 D CB -0.617 40.142 40.800 -0.067 0.000 1.105 88 D HN 0.227 nan 8.370 nan 0.000 0.477 89 L N 0.324 121.473 121.223 -0.123 0.000 2.346 89 L HA 0.423 4.766 4.340 0.005 0.000 0.274 89 L C 0.498 177.240 176.870 -0.214 0.000 1.007 89 L CA -0.913 53.829 54.840 -0.164 0.000 0.818 89 L CB 2.166 44.128 42.059 -0.163 0.000 1.284 89 L HN -0.152 nan 8.230 nan 0.000 0.424 90 T N 2.281 116.672 114.554 -0.273 0.000 2.728 90 T HA 0.390 4.743 4.350 0.005 0.000 0.296 90 T C -0.051 174.321 174.700 -0.546 0.000 0.940 90 T CA -0.278 61.579 62.100 -0.404 0.000 1.013 90 T CB 0.978 69.584 68.868 -0.437 0.000 0.912 90 T HN 0.184 nan 8.240 nan 0.000 0.484 91 V N 4.801 124.346 119.914 -0.614 0.000 2.483 91 V HA 0.612 4.735 4.120 0.005 0.000 0.295 91 V C -0.732 174.873 176.094 -0.814 0.000 1.035 91 V CA -0.829 61.079 62.300 -0.653 0.000 0.896 91 V CB 1.266 32.792 31.823 -0.494 0.000 0.986 91 V HN 0.710 nan 8.190 nan 0.000 0.447 92 F N 1.771 121.555 119.950 -0.276 0.000 2.540 92 F HA 0.505 5.035 4.527 0.005 0.000 0.317 92 F C -0.128 175.562 175.800 -0.184 0.000 1.104 92 F CA -1.112 56.795 58.000 -0.155 0.000 0.913 92 F CB 1.795 40.745 39.000 -0.084 0.000 1.170 92 F HN 0.409 nan 8.300 nan 0.000 0.450 93 D N 1.910 122.394 120.400 0.140 0.000 2.392 93 D HA 0.516 5.159 4.640 0.005 0.000 0.228 93 D C 0.133 176.525 176.300 0.154 0.000 1.074 93 D CA -0.185 53.931 54.000 0.194 0.000 0.838 93 D CB 1.752 42.705 40.800 0.255 0.000 1.067 93 D HN 0.608 nan 8.370 nan 0.000 0.511 94 A N 3.149 126.061 122.820 0.153 0.000 2.345 94 A HA 0.166 4.489 4.320 0.005 0.000 0.225 94 A C 0.903 178.510 177.584 0.037 0.000 1.243 94 A CA -0.177 51.908 52.037 0.081 0.000 0.875 94 A CB -0.265 18.781 19.000 0.076 0.000 0.929 94 A HN 0.493 nan 8.150 nan 0.000 0.502 95 T N 0.672 115.263 114.554 0.062 0.000 2.933 95 T HA 0.081 4.434 4.350 0.005 0.000 0.306 95 T C 0.481 175.121 174.700 -0.101 0.000 1.045 95 T CA 0.254 62.343 62.100 -0.019 0.000 1.143 95 T CB 0.068 68.926 68.868 -0.017 0.000 1.003 95 T HN 0.463 nan 8.240 nan 0.000 0.540 96 C N 6.266 125.480 119.300 -0.143 0.000 2.662 96 C HA 0.202 4.665 4.460 0.005 0.000 0.420 96 C C -0.767 174.053 174.990 -0.282 0.000 1.314 96 C CA -1.753 57.151 59.018 -0.190 0.000 1.963 96 C CB 0.065 27.737 27.740 -0.112 0.000 2.686 96 C HN 0.701 nan 8.230 nan 0.000 0.609 97 P HA -0.113 nan 4.420 nan 0.000 0.217 97 P C 1.337 178.468 177.300 -0.282 0.000 1.148 97 P CA 1.169 63.979 63.100 -0.484 0.000 0.828 97 P CB 0.024 31.168 31.700 -0.927 0.000 0.783 98 L N -1.694 119.415 121.223 -0.190 0.000 2.376 98 L HA -0.067 4.276 4.340 0.005 0.000 0.219 98 L C 2.147 178.962 176.870 -0.091 0.000 1.133 98 L CA 1.384 56.198 54.840 -0.043 0.000 0.816 98 L CB -1.287 40.832 42.059 0.100 0.000 0.933 98 L HN -0.096 nan 8.230 nan 0.000 0.449 99 V N -1.605 118.207 119.914 -0.170 0.000 2.500 99 V HA -0.147 3.976 4.120 0.005 0.000 0.243 99 V C 2.315 178.145 176.094 -0.441 0.000 1.039 99 V CA 1.564 63.708 62.300 -0.261 0.000 1.053 99 V CB -0.421 31.237 31.823 -0.274 0.000 0.695 99 V HN 0.372 nan 8.190 nan 0.000 0.463 100 T N 0.032 114.359 114.554 -0.380 0.000 2.759 100 T HA -0.281 4.072 4.350 0.005 0.000 0.269 100 T C 1.918 176.534 174.700 -0.140 0.000 1.042 100 T CA 1.940 63.862 62.100 -0.297 0.000 1.140 100 T CB -0.237 68.529 68.868 -0.170 0.000 0.864 100 T HN 0.445 nan 8.240 nan 0.000 0.455 101 K N 0.827 121.157 120.400 -0.117 0.000 2.063 101 K HA -0.120 4.203 4.320 0.005 0.000 0.208 101 K C 2.144 178.731 176.600 -0.021 0.000 1.048 101 K CA 1.305 57.560 56.287 -0.053 0.000 0.928 101 K CB -0.271 32.206 32.500 -0.040 0.000 0.713 101 K HN 0.205 nan 8.250 nan 0.000 0.442 102 V N 0.917 120.815 119.914 -0.027 0.000 2.358 102 V HA -0.203 3.920 4.120 0.005 0.000 0.246 102 V C 2.166 178.334 176.094 0.124 0.000 1.047 102 V CA 1.822 64.142 62.300 0.033 0.000 1.035 102 V CB -0.771 31.077 31.823 0.041 0.000 0.658 102 V HN 0.385 nan 8.190 nan 0.000 0.452 103 H N -0.378 118.681 119.070 -0.019 0.000 2.319 103 H HA -0.159 4.400 4.556 0.005 0.000 0.297 103 H C 2.304 177.619 175.328 -0.022 0.000 1.097 103 H CA 1.752 57.788 56.048 -0.021 0.000 1.285 103 H CB -0.483 29.260 29.762 -0.032 0.000 1.368 103 H HN 0.207 nan 8.280 nan 0.000 0.495 104 M N 0.380 120.048 119.600 0.113 0.000 2.202 104 M HA -0.130 4.353 4.480 0.005 0.000 0.262 104 M C 1.877 178.189 176.300 0.021 0.000 1.063 104 M CA 1.234 56.560 55.300 0.043 0.000 1.097 104 M CB -0.561 32.050 32.600 0.019 0.000 1.382 104 M HN 0.265 nan 8.290 nan 0.000 0.413 105 E N -0.117 120.098 120.200 0.024 0.000 2.107 105 E HA -0.057 4.296 4.350 0.005 0.000 0.191 105 E C 2.372 178.986 176.600 0.023 0.000 0.982 105 E CA 0.872 57.277 56.400 0.008 0.000 0.809 105 E CB -0.387 29.308 29.700 -0.008 0.000 0.756 105 E HN 0.321 nan 8.360 nan 0.000 0.459 106 V N 1.641 121.582 119.914 0.046 0.000 2.358 106 V HA -0.220 3.903 4.120 0.005 0.000 0.246 106 V C 2.445 178.562 176.094 0.038 0.000 1.047 106 V CA 1.738 64.086 62.300 0.079 0.000 1.035 106 V CB -0.843 31.026 31.823 0.076 0.000 0.658 106 V HN 0.228 nan 8.190 nan 0.000 0.452 107 A N 0.130 122.940 122.820 -0.017 0.000 1.933 107 A HA -0.272 4.051 4.320 0.005 0.000 0.218 107 A C 2.376 179.907 177.584 -0.089 0.000 1.175 107 A CA 2.155 54.145 52.037 -0.079 0.000 0.628 107 A CB -0.557 18.406 19.000 -0.060 0.000 0.814 107 A HN 0.516 nan 8.150 nan 0.000 0.444 108 R N -0.343 120.131 120.500 -0.045 0.000 2.073 108 R HA -0.082 4.261 4.340 0.005 0.000 0.234 108 R C 2.261 178.535 176.300 -0.043 0.000 1.134 108 R CA 1.580 57.655 56.100 -0.042 0.000 0.952 108 R CB -0.450 29.837 30.300 -0.022 0.000 0.850 108 R HN 0.408 nan 8.270 nan 0.000 0.433 109 A N -0.325 122.493 122.820 -0.004 0.000 1.972 109 A HA -0.150 4.173 4.320 0.005 0.000 0.219 109 A C 2.170 179.736 177.584 -0.030 0.000 1.169 109 A CA 1.807 53.875 52.037 0.051 0.000 0.635 109 A CB -0.731 18.367 19.000 0.162 0.000 0.810 109 A HN 0.475 nan 8.150 nan 0.000 0.446 110 S N -0.550 114.980 115.700 -0.283 0.000 2.368 110 S HA -0.152 4.321 4.470 0.005 0.000 0.224 110 S C 2.138 176.500 174.600 -0.397 0.000 1.029 110 S CA 1.250 58.962 58.200 -0.814 0.000 0.988 110 S CB -0.329 62.313 63.200 -0.930 0.000 0.838 110 S HN 0.625 nan 8.310 nan 0.000 0.462 111 R N 0.221 120.582 120.500 -0.231 0.000 2.193 111 R HA 0.089 4.432 4.340 0.005 0.000 0.229 111 R C 2.061 178.301 176.300 -0.099 0.000 1.110 111 R CA 1.015 57.027 56.100 -0.145 0.000 0.988 111 R CB -0.134 30.105 30.300 -0.102 0.000 0.871 111 R HN 0.383 nan 8.270 nan 0.000 0.458 112 R N -0.519 119.933 120.500 -0.079 0.000 2.334 112 R HA 0.113 4.456 4.340 0.005 0.000 0.216 112 R C 0.857 177.145 176.300 -0.019 0.000 0.905 112 R CA 0.470 56.548 56.100 -0.037 0.000 1.064 112 R CB 0.719 31.009 30.300 -0.016 0.000 1.046 112 R HN 0.282 nan 8.270 nan 0.000 0.508 113 G N 1.912 110.690 108.800 -0.038 0.000 2.203 113 G HA2 -0.316 3.647 3.960 0.005 0.000 0.263 113 G HA3 -0.316 3.647 3.960 0.005 0.000 0.263 113 G C -0.329 174.622 174.900 0.085 0.000 1.012 113 G CA 0.296 45.404 45.100 0.013 0.000 0.749 113 G HN 0.408 nan 8.290 nan 0.000 0.512 114 E N 0.314 120.577 120.200 0.106 0.000 2.191 114 E HA 0.415 4.768 4.350 0.005 0.000 0.278 114 E C 0.190 176.899 176.600 0.181 0.000 0.972 114 E CA -0.670 55.797 56.400 0.112 0.000 0.804 114 E CB 1.198 30.937 29.700 0.065 0.000 1.110 114 E HN 0.538 nan 8.360 nan 0.000 0.394 115 E N 1.091 121.350 120.200 0.098 0.000 2.398 115 E HA 0.164 4.517 4.350 0.005 0.000 0.263 115 E C -0.675 175.912 176.600 -0.023 0.000 1.046 115 E CA 0.317 56.723 56.400 0.009 0.000 0.908 115 E CB 0.891 30.644 29.700 0.089 0.000 0.963 115 E HN 0.216 nan 8.360 nan 0.000 0.431 116 S N 1.284 116.892 115.700 -0.155 0.000 2.569 116 S HA 0.542 5.015 4.470 0.005 0.000 0.280 116 S C -0.712 173.854 174.600 -0.057 0.000 1.111 116 S CA -0.674 57.480 58.200 -0.077 0.000 0.887 116 S CB 0.997 64.164 63.200 -0.055 0.000 1.095 116 S HN 0.309 nan 8.310 nan 0.000 0.476 117 I N 2.458 123.053 120.570 0.042 0.000 2.436 117 I HA 0.431 4.604 4.170 0.005 0.000 0.289 117 I C -1.248 174.921 176.117 0.087 0.000 1.010 117 I CA -0.773 60.575 61.300 0.079 0.000 1.098 117 I CB 1.715 39.764 38.000 0.081 0.000 1.266 117 I HN 0.363 nan 8.210 nan 0.000 0.434 118 L N 8.051 129.300 121.223 0.043 0.000 2.307 118 L HA 0.585 4.928 4.340 0.005 0.000 0.284 118 L C -0.727 176.148 176.870 0.009 0.000 1.023 118 L CA -0.063 54.802 54.840 0.041 0.000 0.810 118 L CB 1.183 43.249 42.059 0.013 0.000 1.231 118 L HN 0.392 nan 8.230 nan 0.000 0.423 119 I N 5.648 126.220 120.570 0.003 0.000 2.325 119 I HA 0.701 4.873 4.170 0.005 0.000 0.291 119 I C 0.669 176.715 176.117 -0.118 0.000 1.019 119 I CA -0.018 61.238 61.300 -0.073 0.000 1.302 119 I CB 0.744 38.690 38.000 -0.089 0.000 1.401 119 I HN 0.821 nan 8.210 nan 0.000 0.485 120 G N 5.147 113.834 108.800 -0.188 0.000 2.428 120 G HA2 0.300 4.263 3.960 0.005 0.000 0.304 120 G HA3 0.300 4.263 3.960 0.005 0.000 0.304 120 G C -1.549 173.147 174.900 -0.340 0.000 1.303 120 G CA -0.697 44.232 45.100 -0.286 0.000 0.825 120 G HN 0.479 nan 8.290 nan 0.000 0.484 121 H N 0.487 119.559 119.070 0.004 0.000 2.541 121 H HA 0.624 5.183 4.556 0.004 0.000 0.316 121 H C 0.832 176.200 175.328 0.066 0.000 1.043 121 H CA 0.188 56.254 56.048 0.030 0.000 1.232 121 H CB 1.235 31.018 29.762 0.036 0.000 1.406 121 H HN 0.811 nan 8.280 nan 0.000 0.469 122 A N 1.917 124.828 122.820 0.152 0.000 2.561 122 A HA 0.347 4.670 4.320 0.005 0.000 0.234 122 A C 1.526 179.185 177.584 0.126 0.000 1.055 122 A CA 0.932 53.036 52.037 0.110 0.000 0.756 122 A CB -0.389 18.656 19.000 0.075 0.000 0.986 122 A HN 1.055 nan 8.150 nan 0.000 0.505 123 G N 0.029 108.891 108.800 0.104 0.000 2.253 123 G HA2 -0.262 3.701 3.960 0.005 0.000 0.251 123 G HA3 -0.262 3.701 3.960 0.005 0.000 0.251 123 G C 0.452 175.413 174.900 0.102 0.000 0.998 123 G CA 0.581 45.733 45.100 0.086 0.000 0.621 123 G HN 1.401 nan 8.290 nan 0.000 0.524 124 H N 3.175 122.292 119.070 0.078 0.000 2.764 124 H HA 0.246 4.805 4.556 0.005 0.000 0.341 124 H C -0.537 174.844 175.328 0.088 0.000 1.072 124 H CA -0.604 55.499 56.048 0.093 0.000 1.444 124 H CB 1.697 31.540 29.762 0.134 0.000 1.458 124 H HN 0.166 nan 8.280 nan 0.000 0.572 125 P HA -0.195 nan 4.420 nan 0.000 0.216 125 P C 1.213 178.626 177.300 0.189 0.000 1.150 125 P CA 1.368 64.466 63.100 -0.003 0.000 0.843 125 P CB 0.289 31.900 31.700 -0.149 0.000 0.787 126 E N 0.003 120.513 120.200 0.517 0.000 2.106 126 E HA -0.100 4.253 4.350 0.005 0.000 0.192 126 E C 1.984 178.722 176.600 0.230 0.000 0.984 126 E CA 0.842 57.451 56.400 0.348 0.000 0.806 126 E CB -0.243 29.631 29.700 0.290 0.000 0.750 126 E HN -0.040 nan 8.360 nan 0.000 0.458 127 V N 1.634 121.687 119.914 0.231 0.000 2.343 127 V HA -0.233 3.890 4.120 0.005 0.000 0.247 127 V C 2.080 178.224 176.094 0.083 0.000 1.051 127 V CA 2.082 64.458 62.300 0.127 0.000 1.036 127 V CB -0.459 31.438 31.823 0.122 0.000 0.654 127 V HN 0.300 nan 8.190 nan 0.000 0.451 128 E N 0.226 120.476 120.200 0.083 0.000 2.110 128 E HA -0.145 4.208 4.350 0.005 0.000 0.193 128 E C 2.301 178.889 176.600 -0.019 0.000 0.988 128 E CA 1.222 57.637 56.400 0.025 0.000 0.804 128 E CB -0.396 29.314 29.700 0.017 0.000 0.745 128 E HN 0.660 nan 8.360 nan 0.000 0.458 129 G N 0.682 109.482 108.800 -0.001 0.000 2.394 129 G HA2 -0.205 3.758 3.960 0.005 0.000 0.215 129 G HA3 -0.205 3.758 3.960 0.005 0.000 0.215 129 G C 1.637 176.416 174.900 -0.202 0.000 1.165 129 G CA 1.059 46.119 45.100 -0.066 0.000 0.784 129 G HN 0.157 nan 8.290 nan 0.000 0.535 130 T N 1.556 116.093 114.554 -0.028 0.000 2.770 130 T HA -0.040 4.313 4.350 0.005 0.000 0.263 130 T C 2.548 177.198 174.700 -0.084 0.000 1.039 130 T CA 0.977 63.040 62.100 -0.061 0.000 1.142 130 T CB -0.161 68.789 68.868 0.136 0.000 0.868 130 T HN 0.011 nan 8.240 nan 0.000 0.435 131 M N 1.192 120.768 119.600 -0.040 0.000 2.213 131 M HA 0.016 4.499 4.480 0.005 0.000 0.263 131 M C 2.564 178.836 176.300 -0.047 0.000 1.062 131 M CA 1.163 56.439 55.300 -0.041 0.000 1.105 131 M CB -1.526 31.053 32.600 -0.034 0.000 1.385 131 M HN 0.361 nan 8.290 nan 0.000 0.417 132 G N -0.251 108.497 108.800 -0.088 0.000 2.882 132 G HA2 -0.115 3.848 3.960 0.005 0.000 0.206 132 G HA3 -0.115 3.848 3.960 0.005 0.000 0.206 132 G C 1.306 176.124 174.900 -0.136 0.000 1.155 132 G CA 0.191 45.229 45.100 -0.103 0.000 0.800 132 G HN 0.425 nan 8.290 nan 0.000 0.524 133 Q N -0.897 118.815 119.800 -0.147 0.000 2.356 133 Q HA 0.145 4.488 4.340 0.005 0.000 0.205 133 Q C -0.505 175.454 176.000 -0.068 0.000 0.901 133 Q CA -0.239 55.471 55.803 -0.155 0.000 0.938 133 Q CB 0.475 29.086 28.738 -0.211 0.000 1.081 133 Q HN 0.608 nan 8.270 nan 0.000 0.517 134 Y N 1.077 121.300 120.300 -0.128 0.000 2.330 134 Y HA 0.183 4.735 4.550 0.005 0.000 0.336 134 Y C 0.660 176.498 175.900 -0.103 0.000 1.036 134 Y CA -0.189 57.844 58.100 -0.111 0.000 1.125 134 Y CB 1.184 39.569 38.460 -0.126 0.000 1.194 134 Y HN -0.026 nan 8.280 nan 0.000 0.469 135 S N 1.728 117.274 115.700 -0.257 0.000 2.911 135 S HA 0.150 4.623 4.470 0.005 0.000 0.261 135 S C -0.390 174.128 174.600 -0.136 0.000 1.021 135 S CA -0.676 57.455 58.200 -0.115 0.000 1.222 135 S CB -0.610 62.521 63.200 -0.114 0.000 1.171 135 S HN 0.732 nan 8.310 nan 0.000 0.669 136 N N 2.509 121.040 118.700 -0.282 0.000 2.420 136 N HA 0.338 5.081 4.740 0.005 0.000 0.249 136 N C -2.117 173.421 175.510 0.046 0.000 1.033 136 N CA -1.941 51.020 53.050 -0.148 0.000 0.944 136 N CB 1.255 39.591 38.487 -0.252 0.000 1.113 136 N HN -0.033 nan 8.380 nan 0.000 0.502 137 P HA -0.135 nan 4.420 nan 0.000 0.220 137 P C 0.267 177.600 177.300 0.056 0.000 1.148 137 P CA 1.100 64.228 63.100 0.046 0.000 0.803 137 P CB 0.272 31.983 31.700 0.019 0.000 0.782 138 E N -0.539 119.689 120.200 0.046 0.000 2.077 138 E HA -0.066 4.287 4.350 0.005 0.000 0.193 138 E C 1.746 178.393 176.600 0.079 0.000 0.989 138 E CA 1.159 57.587 56.400 0.047 0.000 0.800 138 E CB -0.617 29.099 29.700 0.027 0.000 0.746 138 E HN 0.260 nan 8.360 nan 0.000 0.452 139 G N 0.228 109.107 108.800 0.132 0.000 3.286 139 G HA2 0.500 4.463 3.960 0.005 0.000 0.173 139 G HA3 0.500 4.463 3.960 0.005 0.000 0.173 139 G C 0.042 174.999 174.900 0.096 0.000 1.704 139 G CA 0.156 45.359 45.100 0.171 0.000 1.041 139 G HN 0.399 nan 8.290 nan 0.000 0.561 140 G N -2.001 106.742 108.800 -0.096 0.000 2.411 140 G HA2 0.515 4.477 3.960 0.005 0.000 0.295 140 G HA3 0.515 4.477 3.960 0.005 0.000 0.295 140 G C -1.790 172.289 174.900 -1.369 0.000 1.542 140 G CA -0.527 44.197 45.100 -0.626 0.000 0.814 140 G HN 0.701 nan 8.290 nan 0.000 0.557 141 M N 1.308 120.025 119.600 -1.472 0.000 2.106 141 M HA 0.716 5.199 4.480 0.005 0.000 0.288 141 M C -2.066 173.667 176.300 -0.945 0.000 0.941 141 M CA -1.060 53.547 55.300 -1.155 0.000 0.934 141 M CB 0.982 33.072 32.600 -0.850 0.000 1.551 141 M HN 0.480 nan 8.290 nan 0.000 0.437 142 Y N 4.138 124.313 120.300 -0.210 0.000 2.429 142 Y HA 0.731 5.283 4.550 0.004 0.000 0.342 142 Y C -0.932 174.916 175.900 -0.086 0.000 1.004 142 Y CA -1.216 56.810 58.100 -0.123 0.000 1.075 142 Y CB 1.535 39.932 38.460 -0.105 0.000 1.214 142 Y HN 0.627 nan 8.280 nan 0.000 0.455 143 L N 4.697 125.971 121.223 0.085 0.000 2.307 143 L HA 0.823 5.166 4.340 0.005 0.000 0.284 143 L C -0.835 176.051 176.870 0.026 0.000 1.023 143 L CA -0.776 54.084 54.840 0.033 0.000 0.810 143 L CB 1.250 43.319 42.059 0.016 0.000 1.231 143 L HN 0.510 nan 8.230 nan 0.000 0.423 144 V N 1.587 121.494 119.914 -0.011 0.000 2.656 144 V HA 0.646 4.769 4.120 0.005 0.000 0.307 144 V C -0.016 176.030 176.094 -0.080 0.000 1.051 144 V CA -0.395 61.878 62.300 -0.044 0.000 0.893 144 V CB 1.652 33.434 31.823 -0.069 0.000 0.999 144 V HN 0.875 nan 8.190 nan 0.000 0.426 145 E N 2.461 122.616 120.200 -0.076 0.000 2.511 145 E HA 0.308 4.660 4.350 0.005 0.000 0.209 145 E C 0.400 176.946 176.600 -0.089 0.000 0.986 145 E CA 0.619 56.967 56.400 -0.088 0.000 0.974 145 E CB 1.104 30.798 29.700 -0.010 0.000 1.030 145 E HN 0.970 nan 8.360 nan 0.000 0.490 146 S N -1.075 114.556 115.700 -0.114 0.000 2.636 146 S HA 0.259 4.732 4.470 0.005 0.000 0.268 146 S C -2.678 171.774 174.600 -0.246 0.000 1.159 146 S CA -1.157 56.961 58.200 -0.137 0.000 0.815 146 S CB 1.726 64.880 63.200 -0.077 0.000 1.130 146 S HN -0.323 nan 8.310 nan 0.000 0.471 147 P HA -0.027 nan 4.420 nan 0.000 0.217 147 P C 0.731 177.542 177.300 -0.816 0.000 1.150 147 P CA 1.221 63.934 63.100 -0.644 0.000 0.832 147 P CB -0.067 31.368 31.700 -0.442 0.000 0.787 148 D N -0.540 119.677 120.400 -0.304 0.000 2.149 148 D HA -0.165 4.478 4.640 0.005 0.000 0.198 148 D C 1.419 177.679 176.300 -0.067 0.000 0.990 148 D CA 1.161 55.138 54.000 -0.039 0.000 0.839 148 D CB -0.562 40.275 40.800 0.063 0.000 0.948 148 D HN 0.176 nan 8.370 nan 0.000 0.460 149 D N 0.183 120.510 120.400 -0.121 0.000 2.144 149 D HA -0.096 4.546 4.640 0.005 0.000 0.199 149 D C 2.310 178.552 176.300 -0.097 0.000 0.984 149 D CA 0.342 54.297 54.000 -0.075 0.000 0.834 149 D CB -0.122 40.635 40.800 -0.071 0.000 0.955 149 D HN 0.093 nan 8.370 nan 0.000 0.465 150 V N 0.002 119.766 119.914 -0.250 0.000 2.358 150 V HA -0.201 3.922 4.120 0.005 0.000 0.246 150 V C 2.130 178.170 176.094 -0.090 0.000 1.047 150 V CA 1.268 63.420 62.300 -0.247 0.000 1.035 150 V CB -0.761 30.736 31.823 -0.544 0.000 0.658 150 V HN 0.332 nan 8.190 nan 0.000 0.452 151 W N 1.197 122.454 121.300 -0.071 0.000 2.387 151 W HA -0.177 4.485 4.660 0.004 0.000 0.272 151 W C 2.217 178.694 176.519 -0.070 0.000 1.224 151 W CA 0.897 58.188 57.345 -0.089 0.000 1.210 151 W CB -0.064 29.355 29.460 -0.070 0.000 1.125 151 W HN 0.334 nan 8.180 nan 0.000 0.572 152 K N 0.101 120.601 120.400 0.166 0.000 2.358 152 K HA 0.201 4.524 4.320 0.005 0.000 0.200 152 K C 0.536 177.169 176.600 0.055 0.000 1.030 152 K CA -0.181 56.162 56.287 0.093 0.000 1.097 152 K CB -0.131 32.412 32.500 0.072 0.000 0.862 152 K HN 0.126 nan 8.250 nan 0.000 0.534 153 L N 3.007 124.267 121.223 0.061 0.000 2.349 153 L HA 0.228 4.571 4.340 0.005 0.000 0.275 153 L C -0.752 176.172 176.870 0.089 0.000 1.115 153 L CA -0.125 54.737 54.840 0.037 0.000 0.820 153 L CB 1.157 43.246 42.059 0.050 0.000 1.135 153 L HN 0.321 nan 8.230 nan 0.000 0.445 154 T N 2.631 117.168 114.554 -0.029 0.000 2.861 154 T HA 0.646 4.999 4.350 0.005 0.000 0.287 154 T C -0.409 174.183 174.700 -0.179 0.000 1.003 154 T CA -0.671 61.429 62.100 0.001 0.000 0.977 154 T CB 1.681 70.549 68.868 -0.000 0.000 0.996 154 T HN 0.528 nan 8.240 nan 0.000 0.448 155 V N 0.933 120.766 119.914 -0.134 0.000 3.113 155 V HA 0.622 4.745 4.120 0.005 0.000 0.316 155 V C 1.052 177.110 176.094 -0.060 0.000 1.125 155 V CA -1.200 60.964 62.300 -0.227 0.000 1.026 155 V CB 1.679 33.303 31.823 -0.331 0.000 1.080 155 V HN 0.886 nan 8.190 nan 0.000 0.444 156 K N 0.688 121.085 120.400 -0.006 0.000 2.062 156 K HA 0.045 4.368 4.320 0.005 0.000 0.205 156 K C 0.452 177.065 176.600 0.021 0.000 1.051 156 K CA 1.760 58.063 56.287 0.027 0.000 0.941 156 K CB -0.049 32.486 32.500 0.057 0.000 0.719 156 K HN 0.758 nan 8.250 nan 0.000 0.440 157 N N 0.666 119.372 118.700 0.010 0.000 2.640 157 N HA -0.005 4.738 4.740 0.005 0.000 0.262 157 N C -0.446 175.057 175.510 -0.011 0.000 1.174 157 N CA -0.284 52.773 53.050 0.012 0.000 0.791 157 N CB 0.945 39.445 38.487 0.022 0.000 1.279 157 N HN 0.149 nan 8.380 nan 0.000 0.535 158 E N 0.907 121.107 120.200 0.000 0.000 2.516 158 E HA -0.044 4.309 4.350 0.005 0.000 0.199 158 E C 0.142 176.763 176.600 0.035 0.000 1.069 158 E CA 0.638 57.031 56.400 -0.011 0.000 0.876 158 E CB 0.203 29.996 29.700 0.156 0.000 0.843 158 E HN 0.383 nan 8.360 nan 0.000 0.530 159 E N 1.085 121.307 120.200 0.036 0.000 2.285 159 E HA 0.017 4.369 4.350 0.005 0.000 0.194 159 E C 0.265 176.882 176.600 0.029 0.000 0.997 159 E CA 0.658 57.082 56.400 0.040 0.000 0.845 159 E CB 0.297 30.019 29.700 0.036 0.000 0.782 159 E HN 0.111 nan 8.360 nan 0.000 0.491 160 K N 0.804 121.214 120.400 0.016 0.000 2.762 160 K HA 0.370 4.693 4.320 0.005 0.000 0.180 160 K C -0.477 176.124 176.600 0.002 0.000 1.067 160 K CA -0.155 56.141 56.287 0.015 0.000 0.973 160 K CB 1.018 33.530 32.500 0.020 0.000 1.290 160 K HN 0.004 nan 8.250 nan 0.000 0.604 161 L N 1.042 122.260 121.223 -0.007 0.000 2.370 161 L HA 0.517 4.859 4.340 0.005 0.000 0.266 161 L C -0.438 176.438 176.870 0.011 0.000 1.002 161 L CA -0.482 54.338 54.840 -0.034 0.000 0.818 161 L CB 2.191 44.170 42.059 -0.133 0.000 1.325 161 L HN 0.463 nan 8.230 nan 0.000 0.418 162 S N 1.762 117.475 115.700 0.021 0.000 2.588 162 S HA 0.743 5.216 4.470 0.005 0.000 0.275 162 S C -0.979 173.682 174.600 0.101 0.000 1.130 162 S CA -0.714 57.504 58.200 0.029 0.000 0.855 162 S CB 2.159 65.345 63.200 -0.023 0.000 1.116 162 S HN 0.476 nan 8.310 nan 0.000 0.472 163 F N -0.251 119.695 119.950 -0.006 0.000 2.603 163 F HA 0.981 5.511 4.527 0.004 0.000 0.317 163 F C -1.202 174.597 175.800 -0.001 0.000 1.066 163 F CA -1.276 56.719 58.000 -0.008 0.000 0.941 163 F CB 1.327 40.325 39.000 -0.004 0.000 1.291 163 F HN 0.606 nan 8.300 nan 0.000 0.472 164 M N 1.313 121.061 119.600 0.246 0.000 2.664 164 M HA 0.700 5.183 4.480 0.005 0.000 0.279 164 M C -0.521 175.906 176.300 0.211 0.000 1.275 164 M CA -0.349 55.027 55.300 0.126 0.000 0.829 164 M CB 2.628 35.261 32.600 0.054 0.000 1.727 164 M HN 0.899 nan 8.290 nan 0.000 0.459 165 T N -2.500 112.133 114.554 0.131 0.000 2.883 165 T HA 0.642 4.994 4.350 0.005 0.000 0.296 165 T C -0.949 173.770 174.700 0.031 0.000 1.117 165 T CA -0.969 61.181 62.100 0.082 0.000 1.006 165 T CB 1.669 70.591 68.868 0.091 0.000 1.191 165 T HN 0.727 nan 8.240 nan 0.000 0.508 166 Q N 0.291 120.083 119.800 -0.014 0.000 2.394 166 Q HA 0.297 4.640 4.340 0.005 0.000 0.248 166 Q C 1.376 177.363 176.000 -0.022 0.000 0.992 166 Q CA 0.285 56.068 55.803 -0.033 0.000 0.888 166 Q CB 0.909 29.590 28.738 -0.095 0.000 1.257 166 Q HN 0.958 nan 8.270 nan 0.000 0.462 167 T N -2.061 112.481 114.554 -0.021 0.000 3.055 167 T HA -0.058 4.295 4.350 0.005 0.000 0.265 167 T C 1.197 175.886 174.700 -0.019 0.000 1.111 167 T CA 1.041 63.133 62.100 -0.013 0.000 1.118 167 T CB -0.172 68.689 68.868 -0.013 0.000 0.909 167 T HN 0.706 nan 8.240 nan 0.000 0.501 168 T N -0.059 114.480 114.554 -0.025 0.000 3.174 168 T HA 0.504 4.856 4.350 0.005 0.000 0.269 168 T C 0.429 175.139 174.700 0.016 0.000 1.017 168 T CA -0.683 61.412 62.100 -0.008 0.000 0.899 168 T CB -0.505 68.365 68.868 0.003 0.000 1.077 168 T HN 0.316 nan 8.240 nan 0.000 0.552 169 L N 1.711 122.939 121.223 0.008 0.000 2.476 169 L HA 0.385 4.727 4.340 0.005 0.000 0.255 169 L C 1.096 177.984 176.870 0.031 0.000 1.218 169 L CA -0.801 54.058 54.840 0.030 0.000 0.819 169 L CB 0.337 42.377 42.059 -0.032 0.000 1.119 169 L HN 0.237 nan 8.230 nan 0.000 0.485 170 S N 0.014 115.742 115.700 0.047 0.000 2.516 170 S HA 0.083 4.556 4.470 0.005 0.000 0.282 170 S C 1.052 175.657 174.600 0.008 0.000 1.286 170 S CA -0.787 57.428 58.200 0.026 0.000 1.066 170 S CB 0.919 64.137 63.200 0.030 0.000 0.884 170 S HN 0.386 nan 8.310 nan 0.000 0.491 171 V N 4.853 124.770 119.914 0.006 0.000 2.287 171 V HA -0.131 3.992 4.120 0.005 0.000 0.248 171 V C 2.152 178.246 176.094 -0.001 0.000 1.053 171 V CA 2.189 64.492 62.300 0.005 0.000 1.027 171 V CB -0.671 31.157 31.823 0.008 0.000 0.646 171 V HN 0.818 nan 8.190 nan 0.000 0.447 172 D N -0.044 120.355 120.400 -0.002 0.000 2.097 172 D HA -0.153 4.490 4.640 0.005 0.000 0.195 172 D C 1.910 178.201 176.300 -0.015 0.000 0.989 172 D CA 1.477 55.473 54.000 -0.006 0.000 0.827 172 D CB -0.355 40.443 40.800 -0.005 0.000 0.966 172 D HN 0.415 nan 8.370 nan 0.000 0.456 173 D N -0.021 120.371 120.400 -0.014 0.000 2.144 173 D HA -0.079 4.564 4.640 0.005 0.000 0.200 173 D C 1.986 178.255 176.300 -0.051 0.000 0.978 173 D CA 1.009 54.994 54.000 -0.025 0.000 0.833 173 D CB -0.481 40.315 40.800 -0.007 0.000 0.961 173 D HN 0.133 nan 8.370 nan 0.000 0.470 174 T N -0.318 114.208 114.554 -0.047 0.000 2.788 174 T HA -0.155 4.197 4.350 0.005 0.000 0.268 174 T C 1.994 176.646 174.700 -0.080 0.000 1.044 174 T CA 1.401 63.459 62.100 -0.070 0.000 1.139 174 T CB -0.278 68.566 68.868 -0.042 0.000 0.867 174 T HN 0.061 nan 8.240 nan 0.000 0.454 175 S N 1.126 116.797 115.700 -0.050 0.000 2.370 175 S HA -0.189 4.284 4.470 0.005 0.000 0.226 175 S C 1.723 176.281 174.600 -0.069 0.000 1.033 175 S CA 1.539 59.712 58.200 -0.045 0.000 1.011 175 S CB -0.544 62.644 63.200 -0.019 0.000 0.852 175 S HN 0.399 nan 8.310 nan 0.000 0.457 176 D N 0.733 121.092 120.400 -0.069 0.000 2.117 176 D HA -0.061 4.582 4.640 0.005 0.000 0.197 176 D C 2.106 178.316 176.300 -0.150 0.000 0.987 176 D CA 1.153 55.105 54.000 -0.079 0.000 0.829 176 D CB -0.653 40.110 40.800 -0.061 0.000 0.961 176 D HN 0.340 nan 8.370 nan 0.000 0.460 177 V N 1.135 120.940 119.914 -0.181 0.000 2.358 177 V HA -0.192 3.931 4.120 0.005 0.000 0.246 177 V C 2.515 178.426 176.094 -0.306 0.000 1.047 177 V CA 1.054 63.196 62.300 -0.263 0.000 1.035 177 V CB -0.335 31.348 31.823 -0.233 0.000 0.658 177 V HN 0.173 nan 8.190 nan 0.000 0.452 178 I N 0.126 120.524 120.570 -0.287 0.000 2.286 178 I HA -0.215 3.958 4.170 0.005 0.000 0.248 178 I C 2.250 178.233 176.117 -0.223 0.000 1.115 178 I CA 1.446 62.528 61.300 -0.363 0.000 1.392 178 I CB -0.468 37.345 38.000 -0.311 0.000 1.065 178 I HN 0.303 nan 8.210 nan 0.000 0.418 179 D N 1.118 121.432 120.400 -0.142 0.000 2.123 179 D HA -0.166 4.477 4.640 0.005 0.000 0.196 179 D C 2.255 178.513 176.300 -0.070 0.000 0.992 179 D CA 1.589 55.549 54.000 -0.067 0.000 0.833 179 D CB -0.175 40.609 40.800 -0.026 0.000 0.954 179 D HN 0.354 nan 8.370 nan 0.000 0.455 180 A N 0.475 123.178 122.820 -0.195 0.000 1.898 180 A HA -0.104 4.219 4.320 0.005 0.000 0.216 180 A C 2.387 179.805 177.584 -0.277 0.000 1.181 180 A CA 0.830 52.641 52.037 -0.376 0.000 0.620 180 A CB -0.782 17.597 19.000 -1.036 0.000 0.819 180 A HN 0.204 nan 8.150 nan 0.000 0.442 181 L N -1.037 120.035 121.223 -0.250 0.000 2.042 181 L HA -0.220 4.123 4.340 0.005 0.000 0.210 181 L C 2.856 179.740 176.870 0.024 0.000 1.076 181 L CA 1.661 56.449 54.840 -0.087 0.000 0.749 181 L CB -0.425 41.535 42.059 -0.164 0.000 0.893 181 L HN 0.355 nan 8.230 nan 0.000 0.432 182 R N -0.275 120.221 120.500 -0.006 0.000 2.148 182 R HA -0.111 4.232 4.340 0.005 0.000 0.223 182 R C 2.204 178.534 176.300 0.050 0.000 1.088 182 R CA 0.886 57.020 56.100 0.056 0.000 0.985 182 R CB -0.035 30.294 30.300 0.048 0.000 0.880 182 R HN 0.365 nan 8.270 nan 0.000 0.451 183 K N -0.273 120.152 120.400 0.042 0.000 2.186 183 K HA -0.068 4.255 4.320 0.005 0.000 0.202 183 K C 2.066 178.667 176.600 0.001 0.000 1.052 183 K CA 0.713 57.035 56.287 0.058 0.000 0.965 183 K CB 0.093 32.678 32.500 0.141 0.000 0.746 183 K HN -0.083 nan 8.250 nan 0.000 0.457 184 R N 0.435 120.885 120.500 -0.082 0.000 2.075 184 R HA 0.013 4.356 4.340 0.005 0.000 0.226 184 R C -0.062 175.893 176.300 -0.576 0.000 1.114 184 R CA 1.212 57.066 56.100 -0.409 0.000 0.972 184 R CB 0.205 30.065 30.300 -0.734 0.000 0.869 184 R HN -0.032 nan 8.270 nan 0.000 0.437 185 F N 1.356 121.336 119.950 0.051 0.000 2.564 185 F HA 0.399 4.929 4.527 0.004 0.000 0.361 185 F C -1.620 174.209 175.800 0.048 0.000 1.161 185 F CA -2.325 55.700 58.000 0.041 0.000 1.198 185 F CB 2.008 41.029 39.000 0.033 0.000 1.424 185 F HN 0.017 nan 8.300 nan 0.000 0.517 186 P HA -0.206 nan 4.420 nan 0.000 0.220 186 P C 0.801 178.175 177.300 0.123 0.000 1.144 186 P CA 1.350 64.520 63.100 0.117 0.000 0.800 186 P CB 0.361 32.108 31.700 0.077 0.000 0.772 187 K N -0.872 119.613 120.400 0.141 0.000 2.397 187 K HA 0.168 4.491 4.320 0.005 0.000 0.202 187 K C 0.970 177.640 176.600 0.117 0.000 1.022 187 K CA -0.850 55.503 56.287 0.109 0.000 1.141 187 K CB -0.022 32.530 32.500 0.087 0.000 0.857 187 K HN 0.207 nan 8.250 nan 0.000 0.514 188 I N 2.181 122.850 120.570 0.166 0.000 2.752 188 I HA -0.032 4.141 4.170 0.005 0.000 0.287 188 I C -0.323 175.896 176.117 0.169 0.000 1.188 188 I CA 0.215 61.622 61.300 0.178 0.000 1.427 188 I CB 0.717 38.877 38.000 0.267 0.000 1.365 188 I HN -0.248 nan 8.210 nan 0.000 0.585 189 V N 6.850 126.831 119.914 0.112 0.000 2.628 189 V HA 0.902 5.025 4.120 0.005 0.000 0.306 189 V C 0.445 176.445 176.094 -0.157 0.000 1.045 189 V CA -0.243 62.069 62.300 0.021 0.000 0.905 189 V CB 1.441 33.257 31.823 -0.011 0.000 0.997 189 V HN 1.015 nan 8.190 nan 0.000 0.436 190 G N 3.513 112.130 108.800 -0.304 0.000 2.634 190 G HA2 0.703 4.666 3.960 0.005 0.000 0.309 190 G HA3 0.703 4.666 3.960 0.005 0.000 0.309 190 G C -3.101 171.547 174.900 -0.420 0.000 1.299 190 G CA -0.667 43.969 45.100 -0.774 0.000 0.798 190 G HN 0.579 nan 8.290 nan 0.000 0.490 191 P HA 0.258 nan 4.420 nan 0.000 0.277 191 P C 0.440 177.701 177.300 -0.065 0.000 1.276 191 P CA -0.449 62.552 63.100 -0.164 0.000 0.788 191 P CB 1.354 32.981 31.700 -0.121 0.000 1.114 192 R N -0.390 120.103 120.500 -0.013 0.000 2.127 192 R HA -0.127 4.216 4.340 0.005 0.000 0.238 192 R C 2.065 178.404 176.300 0.066 0.000 1.134 192 R CA 1.651 57.766 56.100 0.026 0.000 0.975 192 R CB -0.087 30.227 30.300 0.023 0.000 0.865 192 R HN 0.528 nan 8.270 nan 0.000 0.447 193 K N -0.734 119.711 120.400 0.076 0.000 2.644 193 K HA 0.004 4.327 4.320 0.005 0.000 0.231 193 K C -0.782 175.926 176.600 0.179 0.000 1.493 193 K CA 0.699 57.055 56.287 0.114 0.000 0.836 193 K CB 0.833 33.379 32.500 0.077 0.000 1.853 193 K HN 0.078 nan 8.250 nan 0.000 0.390 194 D N -1.626 118.852 120.400 0.129 0.000 2.851 194 D HA 0.156 4.799 4.640 0.005 0.000 0.339 194 D C -0.830 175.520 176.300 0.083 0.000 1.347 194 D CA -0.578 53.520 54.000 0.163 0.000 0.888 194 D CB 0.242 41.132 40.800 0.149 0.000 1.431 194 D HN -0.053 nan 8.370 nan 0.000 0.509 195 D N -0.464 119.983 120.400 0.079 0.000 2.402 195 D HA 0.239 4.882 4.640 0.005 0.000 0.216 195 D C 0.166 176.490 176.300 0.040 0.000 1.128 195 D CA -0.084 53.943 54.000 0.046 0.000 0.833 195 D CB 0.391 41.212 40.800 0.035 0.000 0.971 195 D HN 0.337 nan 8.370 nan 0.000 0.503 196 I N 2.271 122.866 120.570 0.042 0.000 2.598 196 I HA -0.043 4.129 4.170 0.005 0.000 0.284 196 I C 1.539 177.675 176.117 0.032 0.000 1.140 196 I CA -0.400 60.915 61.300 0.025 0.000 1.420 196 I CB 0.442 38.455 38.000 0.021 0.000 1.387 196 I HN 0.114 nan 8.210 nan 0.000 0.553 197 C N 5.824 125.133 119.300 0.014 0.000 2.563 197 C HA 0.146 4.609 4.460 0.005 0.000 0.358 197 C C 1.818 176.806 174.990 -0.004 0.000 1.336 197 C CA -0.586 58.455 59.018 0.038 0.000 2.454 197 C CB 0.180 27.928 27.740 0.012 0.000 2.448 197 C HN 0.903 nan 8.230 nan 0.000 0.670 198 Y N 1.008 121.329 120.300 0.035 0.000 2.165 198 Y HA -0.031 4.521 4.550 0.004 0.000 0.286 198 Y C 2.173 178.087 175.900 0.023 0.000 1.155 198 Y CA 1.894 60.008 58.100 0.024 0.000 1.164 198 Y CB -1.387 37.082 38.460 0.015 0.000 0.978 198 Y HN 0.738 nan 8.280 nan 0.000 0.513 199 A N 0.670 122.695 122.820 -1.324 0.000 1.902 199 A HA -0.175 4.148 4.320 0.005 0.000 0.217 199 A C 2.219 179.612 177.584 -0.319 0.000 1.181 199 A CA 2.384 53.898 52.037 -0.870 0.000 0.623 199 A CB -1.450 17.052 19.000 -0.830 0.000 0.818 199 A HN 0.594 nan 8.150 nan 0.000 0.443 200 T N -0.424 113.991 114.554 -0.230 0.000 2.737 200 T HA -0.107 4.246 4.350 0.005 0.000 0.265 200 T C 2.047 176.711 174.700 -0.060 0.000 1.038 200 T CA 1.897 63.937 62.100 -0.101 0.000 1.144 200 T CB -0.568 68.262 68.868 -0.064 0.000 0.866 200 T HN 0.538 nan 8.240 nan 0.000 0.434 201 T N 2.623 117.147 114.554 -0.050 0.000 2.684 201 T HA -0.117 4.236 4.350 0.005 0.000 0.267 201 T C 2.046 176.744 174.700 -0.003 0.000 1.036 201 T CA 1.160 63.255 62.100 -0.008 0.000 1.148 201 T CB -0.400 68.481 68.868 0.021 0.000 0.863 201 T HN 0.294 nan 8.240 nan 0.000 0.436 202 N N 0.925 119.620 118.700 -0.009 0.000 2.142 202 N HA -0.003 4.740 4.740 0.005 0.000 0.186 202 N C 2.011 177.522 175.510 0.002 0.000 1.023 202 N CA 0.935 53.993 53.050 0.014 0.000 0.852 202 N CB -0.253 38.261 38.487 0.044 0.000 0.998 202 N HN 0.352 nan 8.380 nan 0.000 0.424 203 R N 0.646 121.134 120.500 -0.019 0.000 2.115 203 R HA 0.040 4.383 4.340 0.005 0.000 0.230 203 R C 2.153 178.452 176.300 -0.002 0.000 1.111 203 R CA 0.914 57.009 56.100 -0.008 0.000 0.976 203 R CB -0.048 30.244 30.300 -0.014 0.000 0.870 203 R HN 0.382 nan 8.270 nan 0.000 0.445 204 Q N -0.023 119.774 119.800 -0.006 0.000 2.123 204 Q HA -0.163 4.180 4.340 0.005 0.000 0.199 204 Q C 1.928 177.929 176.000 0.001 0.000 0.966 204 Q CA 1.196 56.998 55.803 -0.002 0.000 0.845 204 Q CB 0.093 28.830 28.738 -0.002 0.000 0.907 204 Q HN 0.368 nan 8.270 nan 0.000 0.439 205 E N 0.364 120.568 120.200 0.005 0.000 2.077 205 E HA -0.200 4.153 4.350 0.005 0.000 0.193 205 E C 1.816 178.421 176.600 0.009 0.000 0.989 205 E CA 0.984 57.389 56.400 0.009 0.000 0.800 205 E CB -0.018 29.691 29.700 0.015 0.000 0.746 205 E HN 0.333 nan 8.360 nan 0.000 0.452 206 A N 0.645 123.471 122.820 0.010 0.000 1.930 206 A HA -0.098 4.225 4.320 0.005 0.000 0.217 206 A C 2.329 179.918 177.584 0.008 0.000 1.175 206 A CA 1.201 53.244 52.037 0.011 0.000 0.627 206 A CB -0.580 18.428 19.000 0.014 0.000 0.815 206 A HN 0.283 nan 8.150 nan 0.000 0.443 207 V N -0.039 119.878 119.914 0.005 0.000 2.667 207 V HA -0.153 3.970 4.120 0.005 0.000 0.252 207 V C 2.505 178.597 176.094 -0.002 0.000 1.065 207 V CA 2.143 64.444 62.300 0.001 0.000 1.083 207 V CB -0.655 31.167 31.823 -0.002 0.000 0.692 207 V HN 0.691 nan 8.190 nan 0.000 0.468 208 R N 0.069 120.568 120.500 -0.002 0.000 2.075 208 R HA -0.098 4.245 4.340 0.005 0.000 0.232 208 R C 2.223 178.523 176.300 -0.001 0.000 1.126 208 R CA 1.746 57.844 56.100 -0.003 0.000 0.963 208 R CB -0.497 29.802 30.300 -0.001 0.000 0.858 208 R HN 0.521 nan 8.270 nan 0.000 0.435 209 A N 1.031 123.852 122.820 0.003 0.000 1.930 209 A HA -0.131 4.192 4.320 0.005 0.000 0.217 209 A C 2.029 179.616 177.584 0.004 0.000 1.175 209 A CA 1.085 53.124 52.037 0.004 0.000 0.627 209 A CB -0.521 18.483 19.000 0.007 0.000 0.815 209 A HN 0.394 nan 8.150 nan 0.000 0.443 210 L N -0.234 120.992 121.223 0.005 0.000 2.046 210 L HA -0.033 4.310 4.340 0.005 0.000 0.208 210 L C 2.634 179.506 176.870 0.004 0.000 1.077 210 L CA 2.154 56.998 54.840 0.006 0.000 0.747 210 L CB -0.623 41.441 42.059 0.008 0.000 0.896 210 L HN 0.316 nan 8.230 nan 0.000 0.432 211 A N -0.190 122.629 122.820 -0.002 0.000 2.015 211 A HA -0.211 4.112 4.320 0.005 0.000 0.219 211 A C 2.059 179.641 177.584 -0.005 0.000 1.163 211 A CA 1.398 53.431 52.037 -0.007 0.000 0.646 211 A CB -0.782 18.209 19.000 -0.016 0.000 0.806 211 A HN 0.748 nan 8.150 nan 0.000 0.448 212 E N -0.819 119.380 120.200 -0.002 0.000 2.516 212 E HA -0.121 4.232 4.350 0.005 0.000 0.199 212 E C 1.565 178.167 176.600 0.002 0.000 1.069 212 E CA 0.973 57.372 56.400 -0.001 0.000 0.876 212 E CB -0.106 29.594 29.700 -0.000 0.000 0.843 212 E HN 0.760 nan 8.360 nan 0.000 0.530 213 Q N 0.025 119.828 119.800 0.004 0.000 2.532 213 Q HA 0.285 4.628 4.340 0.005 0.000 0.247 213 Q C 0.388 176.394 176.000 0.010 0.000 0.872 213 Q CA 0.307 56.114 55.803 0.007 0.000 0.963 213 Q CB 0.906 29.648 28.738 0.008 0.000 1.159 213 Q HN 0.257 nan 8.270 nan 0.000 0.598 214 A N 0.936 123.763 122.820 0.011 0.000 2.316 214 A HA 0.171 4.494 4.320 0.005 0.000 0.284 214 A C 0.306 177.899 177.584 0.015 0.000 1.115 214 A CA -0.266 51.781 52.037 0.017 0.000 0.812 214 A CB 0.556 19.569 19.000 0.021 0.000 1.064 214 A HN 0.214 nan 8.150 nan 0.000 0.489 215 E N 0.440 120.655 120.200 0.024 0.000 2.190 215 E HA 0.112 4.465 4.350 0.005 0.000 0.191 215 E C -0.352 176.266 176.600 0.029 0.000 0.978 215 E CA 0.634 57.048 56.400 0.024 0.000 0.839 215 E CB 0.184 29.904 29.700 0.034 0.000 0.787 215 E HN 0.383 nan 8.360 nan 0.000 0.473 216 V N 1.471 121.415 119.914 0.051 0.000 2.735 216 V HA 0.315 4.438 4.120 0.005 0.000 0.310 216 V C -0.607 175.528 176.094 0.068 0.000 1.061 216 V CA -0.919 61.428 62.300 0.078 0.000 0.913 216 V CB 2.339 34.257 31.823 0.158 0.000 1.005 216 V HN -0.144 nan 8.190 nan 0.000 0.428 217 V N 5.405 125.348 119.914 0.049 0.000 2.487 217 V HA 0.522 4.645 4.120 0.005 0.000 0.298 217 V C -0.514 175.627 176.094 0.079 0.000 1.028 217 V CA -0.516 61.809 62.300 0.041 0.000 0.860 217 V CB 1.854 33.673 31.823 -0.007 0.000 0.991 217 V HN 0.635 nan 8.190 nan 0.000 0.427 218 L N 5.122 126.404 121.223 0.098 0.000 2.287 218 L HA 0.614 4.957 4.340 0.005 0.000 0.287 218 L C -0.679 176.238 176.870 0.078 0.000 1.022 218 L CA -0.753 54.163 54.840 0.127 0.000 0.814 218 L CB 1.890 44.038 42.059 0.147 0.000 1.217 218 L HN 0.361 nan 8.230 nan 0.000 0.420 219 V N 4.474 124.430 119.914 0.070 0.000 2.328 219 V HA 0.231 4.354 4.120 0.005 0.000 0.278 219 V C 0.264 176.397 176.094 0.064 0.000 1.021 219 V CA -0.674 61.657 62.300 0.050 0.000 0.838 219 V CB 1.819 33.658 31.823 0.028 0.000 0.999 219 V HN 0.411 nan 8.190 nan 0.000 0.447 220 V N 5.051 124.998 119.914 0.056 0.000 2.439 220 V HA 0.758 4.880 4.120 0.005 0.000 0.271 220 V C 0.836 176.970 176.094 0.067 0.000 1.040 220 V CA 0.710 63.044 62.300 0.056 0.000 1.002 220 V CB 0.532 32.373 31.823 0.029 0.000 1.000 220 V HN 1.106 nan 8.190 nan 0.000 0.477 221 G N 3.174 112.019 108.800 0.076 0.000 2.411 221 G HA2 0.403 4.365 3.960 0.005 0.000 0.295 221 G HA3 0.403 4.365 3.960 0.005 0.000 0.295 221 G C -0.959 173.993 174.900 0.086 0.000 1.542 221 G CA -0.652 44.503 45.100 0.091 0.000 0.814 221 G HN 0.528 nan 8.290 nan 0.000 0.557 222 S N -0.120 115.637 115.700 0.096 0.000 2.617 222 S HA 0.316 4.788 4.470 0.005 0.000 0.269 222 S C 1.326 175.952 174.600 0.043 0.000 1.292 222 S CA -0.492 57.751 58.200 0.072 0.000 1.010 222 S CB 1.552 64.799 63.200 0.078 0.000 0.944 222 S HN 0.577 nan 8.310 nan 0.000 0.536 223 K N 2.378 122.789 120.400 0.018 0.000 2.103 223 K HA -0.103 4.220 4.320 0.005 0.000 0.207 223 K C 1.461 178.035 176.600 -0.043 0.000 1.048 223 K CA 1.394 57.677 56.287 -0.006 0.000 0.930 223 K CB -0.379 32.114 32.500 -0.011 0.000 0.716 223 K HN 0.665 nan 8.250 nan 0.000 0.444 224 N N -0.829 117.815 118.700 -0.094 0.000 2.322 224 N HA -0.028 4.715 4.740 0.005 0.000 0.194 224 N C -0.379 175.011 175.510 -0.200 0.000 1.126 224 N CA 0.057 52.973 53.050 -0.224 0.000 0.845 224 N CB 0.164 38.405 38.487 -0.410 0.000 0.976 224 N HN -0.125 nan 8.380 nan 0.000 0.475 225 S N -0.081 115.631 115.700 0.019 0.000 2.416 225 S HA 0.193 4.666 4.470 0.005 0.000 0.287 225 S C 1.115 175.815 174.600 0.166 0.000 1.139 225 S CA -0.519 57.798 58.200 0.195 0.000 1.058 225 S CB 0.581 63.895 63.200 0.189 0.000 0.967 225 S HN 0.318 nan 8.310 nan 0.000 0.495 226 S N 5.015 120.873 115.700 0.263 0.000 2.351 226 S HA -0.211 4.262 4.470 0.005 0.000 0.220 226 S C 1.871 176.528 174.600 0.095 0.000 1.035 226 S CA 2.354 60.652 58.200 0.163 0.000 1.031 226 S CB -0.773 62.523 63.200 0.159 0.000 0.928 226 S HN 0.991 nan 8.310 nan 0.000 0.433 227 N N 0.631 119.397 118.700 0.110 0.000 2.166 227 N HA -0.059 4.683 4.740 0.005 0.000 0.186 227 N C 1.658 177.200 175.510 0.053 0.000 1.019 227 N CA 1.953 55.041 53.050 0.064 0.000 0.856 227 N CB -0.711 37.808 38.487 0.052 0.000 0.993 227 N HN 0.289 nan 8.380 nan 0.000 0.426 228 S N 0.243 115.987 115.700 0.073 0.000 2.368 228 S HA -0.084 4.388 4.470 0.005 0.000 0.225 228 S C 1.579 176.197 174.600 0.029 0.000 1.030 228 S CA 1.260 59.494 58.200 0.057 0.000 0.999 228 S CB -0.597 62.649 63.200 0.076 0.000 0.844 228 S HN 0.472 nan 8.310 nan 0.000 0.459 229 N N 0.808 119.521 118.700 0.022 0.000 2.166 229 N HA -0.042 4.701 4.740 0.005 0.000 0.186 229 N C 1.775 177.272 175.510 -0.020 0.000 1.019 229 N CA 0.797 53.840 53.050 -0.011 0.000 0.856 229 N CB -0.099 38.369 38.487 -0.030 0.000 0.993 229 N HN 0.035 nan 8.380 nan 0.000 0.426 230 R N 0.190 120.687 120.500 -0.005 0.000 2.152 230 R HA 0.038 4.381 4.340 0.005 0.000 0.232 230 R C 1.423 177.717 176.300 -0.010 0.000 1.117 230 R CA 0.622 56.720 56.100 -0.004 0.000 0.981 230 R CB -0.623 29.686 30.300 0.016 0.000 0.870 230 R HN 0.181 nan 8.270 nan 0.000 0.451 231 L N -0.573 120.646 121.223 -0.006 0.000 2.056 231 L HA 0.033 4.375 4.340 0.005 0.000 0.207 231 L C 2.148 179.001 176.870 -0.028 0.000 1.078 231 L CA 2.054 56.888 54.840 -0.010 0.000 0.749 231 L CB -1.141 40.919 42.059 0.003 0.000 0.901 231 L HN 0.174 nan 8.230 nan 0.000 0.433 232 A N -0.947 121.850 122.820 -0.038 0.000 1.898 232 A HA -0.236 4.086 4.320 0.005 0.000 0.216 232 A C 2.320 179.849 177.584 -0.092 0.000 1.181 232 A CA 1.611 53.603 52.037 -0.075 0.000 0.620 232 A CB -0.564 18.385 19.000 -0.085 0.000 0.819 232 A HN 0.499 nan 8.150 nan 0.000 0.442 233 E N -0.155 120.002 120.200 -0.072 0.000 2.058 233 E HA -0.221 4.132 4.350 0.005 0.000 0.194 233 E C 1.978 178.542 176.600 -0.060 0.000 0.997 233 E CA 1.367 57.726 56.400 -0.069 0.000 0.801 233 E CB -0.264 29.405 29.700 -0.051 0.000 0.746 233 E HN 0.583 nan 8.360 nan 0.000 0.450 234 L N 0.351 121.548 121.223 -0.044 0.000 2.012 234 L HA -0.192 4.151 4.340 0.005 0.000 0.210 234 L C 2.506 179.349 176.870 -0.044 0.000 1.073 234 L CA 1.715 56.534 54.840 -0.035 0.000 0.748 234 L CB -0.370 41.676 42.059 -0.022 0.000 0.891 234 L HN 0.273 nan 8.230 nan 0.000 0.431 235 A N -0.870 121.917 122.820 -0.054 0.000 1.902 235 A HA -0.264 4.058 4.320 0.005 0.000 0.217 235 A C 2.104 179.638 177.584 -0.083 0.000 1.181 235 A CA 1.768 53.767 52.037 -0.062 0.000 0.623 235 A CB -0.532 18.427 19.000 -0.068 0.000 0.818 235 A HN 0.638 nan 8.150 nan 0.000 0.443 236 Q N -0.694 119.041 119.800 -0.108 0.000 2.084 236 Q HA -0.137 4.206 4.340 0.005 0.000 0.202 236 Q C 2.254 178.202 176.000 -0.088 0.000 0.978 236 Q CA 1.482 57.209 55.803 -0.127 0.000 0.844 236 Q CB -0.171 28.475 28.738 -0.153 0.000 0.898 236 Q HN 0.610 nan 8.270 nan 0.000 0.426 237 R N -0.063 120.396 120.500 -0.067 0.000 2.189 237 R HA -0.014 4.329 4.340 0.005 0.000 0.223 237 R C 1.741 178.017 176.300 -0.041 0.000 1.092 237 R CA 0.900 56.971 56.100 -0.048 0.000 0.989 237 R CB -0.059 30.218 30.300 -0.037 0.000 0.876 237 R HN 0.299 nan 8.270 nan 0.000 0.457 238 M N -0.579 118.996 119.600 -0.042 0.000 2.618 238 M HA 0.107 4.590 4.480 0.005 0.000 0.240 238 M C 0.763 177.042 176.300 -0.035 0.000 1.123 238 M CA 0.630 55.910 55.300 -0.033 0.000 1.060 238 M CB 0.841 33.424 32.600 -0.029 0.000 1.535 238 M HN 0.450 nan 8.290 nan 0.000 0.507 239 G N 0.580 109.351 108.800 -0.047 0.000 2.157 239 G HA2 -0.183 3.780 3.960 0.005 0.000 0.248 239 G HA3 -0.183 3.780 3.960 0.005 0.000 0.248 239 G C -0.150 174.718 174.900 -0.054 0.000 0.979 239 G CA -0.178 44.894 45.100 -0.047 0.000 0.650 239 G HN 0.295 nan 8.290 nan 0.000 0.529 240 K N 0.405 120.765 120.400 -0.068 0.000 2.118 240 K HA 0.542 4.865 4.320 0.005 0.000 0.254 240 K C 0.670 177.190 176.600 -0.134 0.000 0.961 240 K CA -0.887 55.357 56.287 -0.072 0.000 0.876 240 K CB 1.008 33.477 32.500 -0.053 0.000 1.077 240 K HN 0.335 nan 8.250 nan 0.000 0.440 241 R N 0.716 121.133 120.500 -0.139 0.000 2.401 241 R HA 0.390 4.733 4.340 0.005 0.000 0.299 241 R C -0.261 175.799 176.300 -0.399 0.000 1.064 241 R CA -0.158 55.762 56.100 -0.301 0.000 1.000 241 R CB 0.660 30.864 30.300 -0.159 0.000 0.973 241 R HN 0.637 nan 8.270 nan 0.000 0.438 242 A N 3.856 126.266 122.820 -0.683 0.000 2.393 242 A HA 0.703 5.026 4.320 0.005 0.000 0.306 242 A C -1.287 175.769 177.584 -0.881 0.000 1.050 242 A CA -0.665 51.055 52.037 -0.528 0.000 0.724 242 A CB 0.916 19.747 19.000 -0.281 0.000 1.248 242 A HN 0.571 nan 8.150 nan 0.000 0.424 243 F N 1.352 121.126 119.950 -0.293 0.000 2.529 243 F HA 0.549 5.078 4.527 0.002 0.000 0.320 243 F C -0.283 175.426 175.800 -0.153 0.000 1.118 243 F CA -0.808 56.978 58.000 -0.357 0.000 0.915 243 F CB 2.115 40.642 39.000 -0.789 0.000 1.161 243 F HN 0.437 nan 8.300 nan 0.000 0.445 244 L N 6.445 127.703 121.223 0.059 0.000 2.260 244 L HA 0.621 4.964 4.340 0.005 0.000 0.289 244 L C -0.575 176.372 176.870 0.128 0.000 1.057 244 L CA -0.465 54.417 54.840 0.070 0.000 0.811 244 L CB 0.089 42.168 42.059 0.033 0.000 1.184 244 L HN 0.453 nan 8.230 nan 0.000 0.429 245 I N 1.030 121.680 120.570 0.134 0.000 2.730 245 I HA 0.431 4.603 4.170 0.005 0.000 0.298 245 I C -0.104 176.073 176.117 0.101 0.000 1.089 245 I CA -0.484 60.905 61.300 0.149 0.000 1.041 245 I CB 1.850 39.971 38.000 0.202 0.000 1.235 245 I HN 0.495 nan 8.210 nan 0.000 0.423 246 D N 2.183 122.637 120.400 0.090 0.000 2.213 246 D HA 0.007 4.650 4.640 0.005 0.000 0.205 246 D C -0.233 176.094 176.300 0.045 0.000 0.961 246 D CA 1.435 55.478 54.000 0.072 0.000 0.853 246 D CB 0.739 41.583 40.800 0.074 0.000 0.967 246 D HN 0.852 nan 8.370 nan 0.000 0.496 247 D N -2.633 117.791 120.400 0.040 0.000 2.738 247 D HA 0.304 4.947 4.640 0.005 0.000 0.308 247 D C 0.397 176.703 176.300 0.010 0.000 1.311 247 D CA -0.473 53.531 54.000 0.007 0.000 0.799 247 D CB 0.596 41.395 40.800 -0.002 0.000 1.332 247 D HN -0.176 nan 8.370 nan 0.000 0.441 248 A N -0.180 122.633 122.820 -0.013 0.000 1.986 248 A HA -0.214 4.109 4.320 0.005 0.000 0.220 248 A C 1.683 179.244 177.584 -0.038 0.000 1.171 248 A CA 1.661 53.686 52.037 -0.020 0.000 0.640 248 A CB -0.804 18.178 19.000 -0.030 0.000 0.811 248 A HN 0.516 nan 8.150 nan 0.000 0.451 249 K N -0.305 120.075 120.400 -0.033 0.000 2.280 249 K HA -0.126 4.197 4.320 0.005 0.000 0.202 249 K C 0.737 177.291 176.600 -0.077 0.000 1.047 249 K CA 1.227 57.484 56.287 -0.051 0.000 0.942 249 K CB -0.149 32.334 32.500 -0.028 0.000 0.739 249 K HN 0.440 nan 8.250 nan 0.000 0.457 250 D N 0.585 120.958 120.400 -0.045 0.000 2.347 250 D HA -0.030 4.613 4.640 0.005 0.000 0.215 250 D C 0.455 176.623 176.300 -0.220 0.000 0.976 250 D CA 0.472 54.443 54.000 -0.048 0.000 0.884 250 D CB 0.162 41.014 40.800 0.088 0.000 0.915 250 D HN 0.056 nan 8.370 nan 0.000 0.526 251 I N 2.133 122.564 120.570 -0.232 0.000 2.587 251 I HA -0.013 4.160 4.170 0.005 0.000 0.284 251 I C 0.659 176.321 176.117 -0.760 0.000 1.134 251 I CA 0.262 61.296 61.300 -0.443 0.000 1.410 251 I CB -0.083 37.817 38.000 -0.166 0.000 1.392 251 I HN -0.183 nan 8.210 nan 0.000 0.545 252 Q N 5.786 124.668 119.800 -1.529 0.000 2.290 252 Q HA 0.219 4.562 4.340 0.005 0.000 0.259 252 Q C 0.834 176.345 176.000 -0.815 0.000 0.941 252 Q CA -0.556 54.527 55.803 -1.199 0.000 0.912 252 Q CB 1.882 29.696 28.738 -1.540 0.000 1.244 252 Q HN 0.487 nan 8.270 nan 0.000 0.441 253 E N 1.838 121.782 120.200 -0.427 0.000 2.108 253 E HA -0.318 4.035 4.350 0.005 0.000 0.203 253 E C 1.515 178.023 176.600 -0.154 0.000 1.022 253 E CA 1.301 57.563 56.400 -0.229 0.000 0.823 253 E CB 0.152 29.760 29.700 -0.153 0.000 0.744 253 E HN 0.610 nan 8.360 nan 0.000 0.456 254 E N 0.359 120.461 120.200 -0.165 0.000 2.171 254 E HA -0.209 4.144 4.350 0.005 0.000 0.197 254 E C 1.632 178.315 176.600 0.138 0.000 0.997 254 E CA 1.062 57.455 56.400 -0.012 0.000 0.810 254 E CB -0.082 29.627 29.700 0.015 0.000 0.738 254 E HN 0.393 nan 8.360 nan 0.000 0.467 255 W N 0.342 121.567 121.300 -0.125 0.000 2.374 255 W HA -0.116 4.547 4.660 0.005 0.000 0.288 255 W C 2.240 178.744 176.519 -0.026 0.000 1.218 255 W CA 1.512 58.778 57.345 -0.132 0.000 1.245 255 W CB -0.916 28.264 29.460 -0.468 0.000 1.126 255 W HN 0.094 nan 8.180 nan 0.000 0.545 256 V N -0.846 119.174 119.914 0.177 0.000 3.380 256 V HA 0.222 4.345 4.120 0.005 0.000 0.307 256 V C 0.420 176.555 176.094 0.067 0.000 1.434 256 V CA -0.529 61.841 62.300 0.117 0.000 1.075 256 V CB -0.871 31.005 31.823 0.090 0.000 0.954 256 V HN -0.051 nan 8.190 nan 0.000 0.444 257 K N 1.249 121.682 120.400 0.055 0.000 2.451 257 K HA 0.260 4.583 4.320 0.005 0.000 0.280 257 K C 0.379 177.003 176.600 0.039 0.000 1.020 257 K CA 0.825 57.132 56.287 0.032 0.000 1.008 257 K CB -0.263 32.250 32.500 0.021 0.000 0.917 257 K HN 0.468 nan 8.250 nan 0.000 0.478 258 E N -0.704 119.513 120.200 0.028 0.000 3.170 258 E HA -0.192 4.161 4.350 0.005 0.000 0.284 258 E C -0.840 175.780 176.600 0.034 0.000 0.967 258 E CA 0.785 57.202 56.400 0.027 0.000 0.919 258 E CB -1.477 28.239 29.700 0.026 0.000 1.469 258 E HN 0.444 nan 8.360 nan 0.000 0.444 259 V N 1.087 121.026 119.914 0.042 0.000 2.461 259 V HA 0.041 4.163 4.120 0.005 0.000 0.275 259 V C 1.345 177.460 176.094 0.036 0.000 1.047 259 V CA 0.259 62.587 62.300 0.046 0.000 0.955 259 V CB 1.488 33.350 31.823 0.066 0.000 0.988 259 V HN 0.157 nan 8.190 nan 0.000 0.471 260 K N 2.464 122.883 120.400 0.030 0.000 2.228 260 K HA 0.099 4.422 4.320 0.005 0.000 0.202 260 K C 0.501 177.115 176.600 0.024 0.000 1.051 260 K CA 0.639 56.940 56.287 0.024 0.000 0.960 260 K CB 0.253 32.765 32.500 0.019 0.000 0.743 260 K HN 0.614 nan 8.250 nan 0.000 0.458 261 C N 0.971 120.288 119.300 0.029 0.000 2.522 261 C HA 0.438 4.901 4.460 0.005 0.000 0.344 261 C C -1.053 173.959 174.990 0.037 0.000 1.104 261 C CA -0.837 58.198 59.018 0.028 0.000 1.317 261 C CB 0.689 28.442 27.740 0.022 0.000 1.896 261 C HN 0.094 nan 8.230 nan 0.000 0.443 262 V N 6.402 126.340 119.914 0.040 0.000 2.513 262 V HA 0.923 5.045 4.120 0.005 0.000 0.299 262 V C 0.419 176.539 176.094 0.044 0.000 1.035 262 V CA 0.564 62.896 62.300 0.053 0.000 0.889 262 V CB 1.717 33.579 31.823 0.066 0.000 0.988 262 V HN 1.121 nan 8.190 nan 0.000 0.440 263 G N 4.756 113.583 108.800 0.046 0.000 2.400 263 G HA2 0.650 4.612 3.960 0.005 0.000 0.333 263 G HA3 0.650 4.612 3.960 0.005 0.000 0.333 263 G C -1.422 173.503 174.900 0.042 0.000 1.143 263 G CA -0.544 44.577 45.100 0.035 0.000 0.914 263 G HN 0.876 nan 8.290 nan 0.000 0.480 264 V N 0.327 120.261 119.914 0.033 0.000 2.709 264 V HA 0.798 4.921 4.120 0.005 0.000 0.308 264 V C 0.111 176.219 176.094 0.025 0.000 1.062 264 V CA -0.540 61.780 62.300 0.035 0.000 0.901 264 V CB 1.771 33.612 31.823 0.030 0.000 1.003 264 V HN 0.971 nan 8.190 nan 0.000 0.425 265 T N 2.196 116.767 114.554 0.027 0.000 2.778 265 T HA 0.904 5.256 4.350 0.005 0.000 0.293 265 T C -1.497 173.220 174.700 0.028 0.000 1.144 265 T CA 0.166 62.279 62.100 0.023 0.000 1.010 265 T CB 2.025 70.905 68.868 0.020 0.000 1.325 265 T HN 1.297 nan 8.240 nan 0.000 0.515 266 A N 0.283 123.122 122.820 0.032 0.000 2.520 266 A HA 0.801 5.124 4.320 0.005 0.000 0.298 266 A C 0.203 177.823 177.584 0.061 0.000 1.051 266 A CA -0.222 51.842 52.037 0.044 0.000 0.690 266 A CB 1.215 20.236 19.000 0.034 0.000 1.281 266 A HN 1.170 nan 8.150 nan 0.000 0.402 267 G N -0.287 108.559 108.800 0.076 0.000 2.667 267 G HA2 0.522 4.485 3.960 0.005 0.000 0.250 267 G HA3 0.522 4.485 3.960 0.005 0.000 0.250 267 G C 1.125 176.095 174.900 0.117 0.000 1.212 267 G CA 0.239 45.390 45.100 0.085 0.000 0.874 267 G HN 1.792 nan 8.290 nan 0.000 0.561 268 A N -0.329 122.547 122.820 0.093 0.000 2.125 268 A HA 0.021 4.344 4.320 0.005 0.000 0.219 268 A C 2.308 179.972 177.584 0.134 0.000 1.156 268 A CA 2.111 54.204 52.037 0.094 0.000 0.671 268 A CB -0.310 18.697 19.000 0.012 0.000 0.794 268 A HN 1.125 nan 8.150 nan 0.000 0.459 269 S N -1.486 114.310 115.700 0.160 0.000 2.540 269 S HA 0.593 5.066 4.470 0.005 0.000 0.218 269 S C 0.609 175.437 174.600 0.380 0.000 0.977 269 S CA 0.220 58.523 58.200 0.172 0.000 0.918 269 S CB -0.067 63.219 63.200 0.144 0.000 0.806 269 S HN 0.770 nan 8.310 nan 0.000 0.496 270 A N 2.904 125.949 122.820 0.374 0.000 2.260 270 A HA 0.714 5.037 4.320 0.005 0.000 0.308 270 A C -2.835 174.827 177.584 0.129 0.000 1.254 270 A CA -1.855 50.345 52.037 0.272 0.000 0.874 270 A CB 0.160 19.238 19.000 0.130 0.000 1.153 270 A HN 0.207 nan 8.150 nan 0.000 0.527 271 P HA 0.080 nan 4.420 nan 0.000 0.269 271 P C 0.277 177.355 177.300 -0.370 0.000 1.209 271 P CA 0.080 62.882 63.100 -0.496 0.000 0.776 271 P CB 0.767 32.359 31.700 -0.181 0.000 0.876 272 D N 2.086 122.236 120.400 -0.417 0.000 2.182 272 D HA -0.193 4.450 4.640 0.005 0.000 0.201 272 D C 1.517 177.703 176.300 -0.190 0.000 0.986 272 D CA 1.006 54.861 54.000 -0.242 0.000 0.847 272 D CB -0.405 40.272 40.800 -0.206 0.000 0.942 272 D HN 0.221 nan 8.370 nan 0.000 0.467 273 I N 0.147 120.589 120.570 -0.212 0.000 2.335 273 I HA -0.202 3.970 4.170 0.005 0.000 0.251 273 I C 1.829 177.816 176.117 -0.217 0.000 1.129 273 I CA 1.162 62.350 61.300 -0.187 0.000 1.402 273 I CB -0.148 37.744 38.000 -0.179 0.000 1.069 273 I HN 0.162 nan 8.210 nan 0.000 0.424 274 L N -1.133 119.920 121.223 -0.284 0.000 2.046 274 L HA -0.192 4.151 4.340 0.005 0.000 0.208 274 L C 2.505 179.299 176.870 -0.128 0.000 1.077 274 L CA 0.970 55.668 54.840 -0.237 0.000 0.747 274 L CB -0.786 41.132 42.059 -0.234 0.000 0.896 274 L HN 0.087 nan 8.230 nan 0.000 0.432 275 V N -0.425 119.423 119.914 -0.109 0.000 2.343 275 V HA -0.297 3.825 4.120 0.005 0.000 0.247 275 V C 2.469 178.529 176.094 -0.057 0.000 1.051 275 V CA 1.660 63.922 62.300 -0.063 0.000 1.036 275 V CB -0.590 31.199 31.823 -0.056 0.000 0.654 275 V HN 0.490 nan 8.190 nan 0.000 0.451 276 Q N 0.087 119.843 119.800 -0.072 0.000 2.096 276 Q HA -0.253 4.089 4.340 0.005 0.000 0.204 276 Q C 2.101 178.071 176.000 -0.050 0.000 0.982 276 Q CA 2.096 57.865 55.803 -0.056 0.000 0.850 276 Q CB -0.351 28.350 28.738 -0.061 0.000 0.901 276 Q HN 0.744 nan 8.270 nan 0.000 0.422 277 N N -0.457 118.205 118.700 -0.064 0.000 2.244 277 N HA -0.120 4.623 4.740 0.005 0.000 0.183 277 N C 1.742 177.229 175.510 -0.038 0.000 1.016 277 N CA 0.783 53.801 53.050 -0.054 0.000 0.866 277 N CB 0.151 38.596 38.487 -0.071 0.000 0.980 277 N HN -0.019 nan 8.380 nan 0.000 0.430 278 V N 0.559 120.452 119.914 -0.034 0.000 2.358 278 V HA -0.159 3.964 4.120 0.005 0.000 0.246 278 V C 2.171 178.261 176.094 -0.007 0.000 1.047 278 V CA 1.201 63.493 62.300 -0.012 0.000 1.035 278 V CB -0.262 31.562 31.823 0.003 0.000 0.658 278 V HN 0.141 nan 8.190 nan 0.000 0.452 279 V N 0.340 120.247 119.914 -0.012 0.000 2.407 279 V HA -0.254 3.868 4.120 0.005 0.000 0.248 279 V C 2.689 178.777 176.094 -0.011 0.000 1.055 279 V CA 1.960 64.255 62.300 -0.007 0.000 1.049 279 V CB -1.083 30.733 31.823 -0.011 0.000 0.662 279 V HN 0.563 nan 8.190 nan 0.000 0.455 280 A N 0.616 123.426 122.820 -0.017 0.000 1.902 280 A HA -0.269 4.053 4.320 0.005 0.000 0.217 280 A C 2.319 179.892 177.584 -0.019 0.000 1.181 280 A CA 2.212 54.238 52.037 -0.018 0.000 0.623 280 A CB -0.510 18.476 19.000 -0.022 0.000 0.818 280 A HN 0.541 nan 8.150 nan 0.000 0.443 281 R N 0.003 120.490 120.500 -0.021 0.000 2.075 281 R HA 0.028 4.371 4.340 0.005 0.000 0.232 281 R C 1.826 178.113 176.300 -0.022 0.000 1.126 281 R CA 1.584 57.668 56.100 -0.027 0.000 0.963 281 R CB -0.715 29.566 30.300 -0.033 0.000 0.858 281 R HN 0.457 nan 8.270 nan 0.000 0.435 282 L N 0.296 121.513 121.223 -0.010 0.000 2.131 282 L HA -0.164 4.179 4.340 0.005 0.000 0.210 282 L C 2.555 179.423 176.870 -0.004 0.000 1.092 282 L CA 1.515 56.355 54.840 -0.001 0.000 0.759 282 L CB -0.394 41.673 42.059 0.014 0.000 0.903 282 L HN 0.399 nan 8.230 nan 0.000 0.435 283 Q N -0.260 119.536 119.800 -0.007 0.000 2.123 283 Q HA -0.224 4.118 4.340 0.005 0.000 0.199 283 Q C 2.177 178.170 176.000 -0.011 0.000 0.966 283 Q CA 1.457 57.255 55.803 -0.007 0.000 0.845 283 Q CB -0.041 28.693 28.738 -0.008 0.000 0.907 283 Q HN 0.626 nan 8.270 nan 0.000 0.439 284 Q N -0.175 119.615 119.800 -0.016 0.000 2.436 284 Q HA -0.093 4.250 4.340 0.005 0.000 0.209 284 Q C 0.938 176.926 176.000 -0.021 0.000 0.965 284 Q CA 0.679 56.471 55.803 -0.019 0.000 0.910 284 Q CB 0.093 28.817 28.738 -0.023 0.000 0.980 284 Q HN 0.232 nan 8.270 nan 0.000 0.491 285 L N 0.285 121.496 121.223 -0.020 0.000 2.653 285 L HA 0.347 4.690 4.340 0.005 0.000 0.231 285 L C 1.096 177.959 176.870 -0.011 0.000 1.153 285 L CA 1.065 55.892 54.840 -0.021 0.000 0.933 285 L CB 0.543 42.586 42.059 -0.026 0.000 1.175 285 L HN 0.478 nan 8.230 nan 0.000 0.473 286 G N -1.884 106.911 108.800 -0.008 0.000 2.201 286 G HA2 -0.194 3.769 3.960 0.005 0.000 0.212 286 G HA3 -0.194 3.769 3.960 0.005 0.000 0.212 286 G C 0.742 175.643 174.900 0.001 0.000 0.994 286 G CA -0.301 44.797 45.100 -0.003 0.000 0.644 286 G HN 0.612 nan 8.290 nan 0.000 0.508 287 G N 0.310 109.111 108.800 0.002 0.000 2.527 287 G HA2 0.655 4.618 3.960 0.005 0.000 0.248 287 G HA3 0.655 4.618 3.960 0.005 0.000 0.248 287 G C 0.790 175.691 174.900 0.003 0.000 1.231 287 G CA 0.584 45.688 45.100 0.006 0.000 0.838 287 G HN 1.110 nan 8.290 nan 0.000 0.570 288 G N -0.558 108.245 108.800 0.004 0.000 2.695 288 G HA2 0.470 4.433 3.960 0.005 0.000 0.213 288 G HA3 0.470 4.433 3.960 0.005 0.000 0.213 288 G C -0.242 174.659 174.900 0.002 0.000 1.406 288 G CA -0.545 44.557 45.100 0.002 0.000 1.049 288 G HN 0.490 nan 8.290 nan 0.000 0.573 289 E N 0.379 120.580 120.200 0.001 0.000 2.414 289 E HA 0.337 4.690 4.350 0.005 0.000 0.263 289 E C 0.524 177.125 176.600 0.001 0.000 1.000 289 E CA -0.067 56.333 56.400 -0.000 0.000 0.914 289 E CB 1.074 30.774 29.700 -0.000 0.000 0.948 289 E HN 0.538 nan 8.360 nan 0.000 0.444 290 A N 4.555 127.375 122.820 0.000 0.000 2.454 290 A HA 0.267 4.590 4.320 0.005 0.000 0.260 290 A C 0.246 177.831 177.584 0.002 0.000 1.106 290 A CA -0.120 51.918 52.037 0.002 0.000 0.780 290 A CB -0.109 18.891 19.000 -0.001 0.000 1.044 290 A HN 0.555 nan 8.150 nan 0.000 0.498 291 I N 4.692 125.265 120.570 0.004 0.000 2.355 291 I HA 0.269 4.442 4.170 0.005 0.000 0.288 291 I C -2.386 173.734 176.117 0.005 0.000 0.999 291 I CA -2.098 59.205 61.300 0.004 0.000 1.163 291 I CB 2.052 40.055 38.000 0.006 0.000 1.316 291 I HN 0.393 nan 8.210 nan 0.000 0.454 292 P HA 0.251 nan 4.420 nan 0.000 0.282 292 P C -0.499 176.805 177.300 0.007 0.000 1.262 292 P CA -0.203 62.900 63.100 0.005 0.000 0.773 292 P CB 0.629 32.331 31.700 0.003 0.000 0.879 293 L N 2.168 123.395 121.223 0.008 0.000 2.436 293 L HA 0.251 4.594 4.340 0.005 0.000 0.265 293 L C 1.115 177.991 176.870 0.009 0.000 1.168 293 L CA -0.524 54.321 54.840 0.009 0.000 0.815 293 L CB 0.320 42.385 42.059 0.010 0.000 1.109 293 L HN 0.320 nan 8.230 nan 0.000 0.462 294 E N 0.555 120.760 120.200 0.009 0.000 2.392 294 E HA 0.477 4.830 4.350 0.005 0.000 0.264 294 E C -0.124 176.483 176.600 0.012 0.000 1.024 294 E CA 0.359 56.764 56.400 0.010 0.000 0.903 294 E CB 1.234 30.939 29.700 0.008 0.000 0.963 294 E HN 0.657 nan 8.360 nan 0.000 0.432 295 G N 2.177 110.985 108.800 0.014 0.000 2.608 295 G HA2 0.360 4.322 3.960 0.005 0.000 0.291 295 G HA3 0.360 4.322 3.960 0.005 0.000 0.291 295 G C -1.282 173.630 174.900 0.021 0.000 1.425 295 G CA -1.135 43.976 45.100 0.018 0.000 0.787 295 G HN 0.476 nan 8.290 nan 0.000 0.484 296 R N 0.871 121.387 120.500 0.027 0.000 2.480 296 R HA 0.133 4.476 4.340 0.005 0.000 0.303 296 R C 0.492 176.813 176.300 0.035 0.000 0.985 296 R CA 0.065 56.184 56.100 0.032 0.000 1.051 296 R CB 0.279 30.605 30.300 0.044 0.000 0.935 296 R HN 0.539 nan 8.270 nan 0.000 0.410 297 E N 4.178 124.393 120.200 0.024 0.000 2.257 297 E HA -0.002 4.351 4.350 0.005 0.000 0.278 297 E C -0.917 175.695 176.600 0.020 0.000 1.049 297 E CA -0.096 56.316 56.400 0.019 0.000 0.876 297 E CB 0.604 30.307 29.700 0.006 0.000 1.035 297 E HN 0.595 nan 8.360 nan 0.000 0.419 298 E N 3.401 123.620 120.200 0.032 0.000 2.216 298 E HA 0.126 4.478 4.350 0.005 0.000 0.279 298 E C -0.031 176.548 176.600 -0.034 0.000 0.997 298 E CA -0.412 56.002 56.400 0.023 0.000 0.817 298 E CB 0.871 30.648 29.700 0.129 0.000 1.096 298 E HN 0.573 nan 8.360 nan 0.000 0.393 299 N N 2.302 120.937 118.700 -0.109 0.000 2.143 299 N HA 0.102 4.845 4.740 0.005 0.000 0.229 299 N C -0.224 175.172 175.510 -0.190 0.000 1.294 299 N CA -0.337 52.643 53.050 -0.116 0.000 0.883 299 N CB 0.371 38.804 38.487 -0.090 0.000 1.148 299 N HN 0.401 nan 8.380 nan 0.000 0.511 300 I N 1.054 121.432 120.570 -0.320 0.000 2.519 300 I HA 0.399 4.572 4.170 0.005 0.000 0.287 300 I C -0.932 174.928 176.117 -0.428 0.000 1.047 300 I CA -0.643 60.389 61.300 -0.447 0.000 1.381 300 I CB 0.933 38.497 38.000 -0.727 0.000 1.417 300 I HN -0.195 nan 8.210 nan 0.000 0.540 301 V N 7.559 127.210 119.914 -0.438 0.000 2.760 301 V HA 0.419 4.542 4.120 0.005 0.000 0.309 301 V C -0.965 174.939 176.094 -0.317 0.000 1.077 301 V CA -0.537 61.572 62.300 -0.318 0.000 0.910 301 V CB 1.976 33.725 31.823 -0.124 0.000 1.008 301 V HN 0.490 nan 8.190 nan 0.000 0.424 302 F N 2.012 121.964 119.950 0.002 0.000 2.449 302 F HA 0.499 5.029 4.527 0.005 0.000 0.342 302 F C 0.683 176.483 175.800 0.001 0.000 1.127 302 F CA -0.651 57.349 58.000 -0.001 0.000 0.975 302 F CB 1.603 40.605 39.000 0.003 0.000 1.146 302 F HN 0.466 nan 8.300 nan 0.000 0.444 303 E N 2.141 122.455 120.200 0.190 0.000 2.349 303 E HA 0.311 4.664 4.350 0.005 0.000 0.265 303 E C -0.441 176.207 176.600 0.079 0.000 1.064 303 E CA -0.776 55.685 56.400 0.101 0.000 0.886 303 E CB 1.683 31.424 29.700 0.068 0.000 1.036 303 E HN 0.465 nan 8.360 nan 0.000 0.413 304 V N 0.018 119.959 119.914 0.045 0.000 3.051 304 V HA 0.260 4.383 4.120 0.005 0.000 0.306 304 V C -2.018 174.085 176.094 0.015 0.000 1.083 304 V CA -1.700 60.611 62.300 0.019 0.000 1.104 304 V CB 0.057 31.873 31.823 -0.011 0.000 1.027 304 V HN 0.570 nan 8.190 nan 0.000 0.483 305 P HA 0.133 nan 4.420 nan 0.000 0.269 305 P C 0.507 177.814 177.300 0.013 0.000 1.209 305 P CA -0.317 62.800 63.100 0.029 0.000 0.776 305 P CB 0.646 32.385 31.700 0.066 0.000 0.876 306 K N 1.963 122.378 120.400 0.025 0.000 2.160 306 K HA -0.234 4.089 4.320 0.005 0.000 0.206 306 K C 1.590 178.198 176.600 0.014 0.000 1.047 306 K CA 1.708 58.005 56.287 0.017 0.000 0.930 306 K CB -0.428 32.087 32.500 0.024 0.000 0.720 306 K HN 0.393 nan 8.250 nan 0.000 0.450 307 E N 0.744 120.970 120.200 0.044 0.000 2.401 307 E HA -0.072 4.281 4.350 0.005 0.000 0.199 307 E C 0.973 177.556 176.600 -0.027 0.000 1.023 307 E CA 0.541 56.986 56.400 0.075 0.000 0.859 307 E CB 0.119 29.952 29.700 0.222 0.000 0.780 307 E HN 0.442 nan 8.360 nan 0.000 0.523 308 L N 0.683 121.842 121.223 -0.107 0.000 3.229 308 L HA 0.259 4.602 4.340 0.005 0.000 0.286 308 L C 0.526 177.319 176.870 -0.128 0.000 1.239 308 L CA -0.452 54.267 54.840 -0.201 0.000 1.035 308 L CB 0.322 42.180 42.059 -0.335 0.000 1.408 308 L HN 0.010 nan 8.230 nan 0.000 0.593 309 R N 0.000 120.454 120.500 -0.077 0.000 2.786 309 R HA 0.000 4.343 4.340 0.005 0.000 0.208 309 R CA 0.000 56.068 56.100 -0.054 0.000 0.921 309 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535