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 3f7t_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 VFEVPKELRV 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 0.000 176.311 176.300 0.017 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 Q N 4.304 124.115 119.800 0.018 0.000 2.288 2 Q HA 0.603 4.943 4.340 0.000 0.000 0.254 2 Q C -1.586 174.426 176.000 0.019 0.000 0.932 2 Q CA -0.181 55.631 55.803 0.016 0.000 0.902 2 Q CB 1.040 29.787 28.738 0.014 0.000 1.203 2 Q HN 0.742 nan 8.270 nan 0.000 0.415 3 I N 4.904 125.484 120.570 0.017 0.000 2.382 3 I HA 0.238 4.408 4.170 0.000 0.000 0.286 3 I C -1.163 174.962 176.117 0.014 0.000 1.002 3 I CA -0.863 60.448 61.300 0.018 0.000 1.135 3 I CB 1.266 39.276 38.000 0.017 0.000 1.288 3 I HN 0.487 nan 8.210 nan 0.000 0.448 4 L N 7.196 128.428 121.223 0.015 0.000 2.325 4 L HA 0.522 4.862 4.340 0.000 0.000 0.278 4 L C -0.525 176.351 176.870 0.010 0.000 1.023 4 L CA -0.798 54.048 54.840 0.011 0.000 0.811 4 L CB 1.541 43.606 42.059 0.010 0.000 1.249 4 L HN 0.322 nan 8.230 nan 0.000 0.431 5 L N 2.547 123.774 121.223 0.006 0.000 2.296 5 L HA 0.672 5.013 4.340 0.000 0.000 0.286 5 L C 0.409 177.280 176.870 0.003 0.000 1.023 5 L CA -0.624 54.217 54.840 0.003 0.000 0.812 5 L CB 1.068 43.126 42.059 -0.002 0.000 1.223 5 L HN 0.729 nan 8.230 nan 0.000 0.421 6 A N 4.097 126.919 122.820 0.003 0.000 2.386 6 A HA 0.595 4.916 4.320 0.000 0.000 0.248 6 A C -0.017 177.569 177.584 0.004 0.000 1.082 6 A CA -0.226 51.813 52.037 0.003 0.000 0.789 6 A CB 0.090 19.092 19.000 0.003 0.000 1.025 6 A HN 0.762 nan 8.150 nan 0.000 0.490 7 N N 1.390 120.094 118.700 0.007 0.000 2.425 7 N HA 0.417 5.157 4.740 0.000 0.000 0.289 7 N C -3.176 172.342 175.510 0.015 0.000 1.074 7 N CA -0.737 52.319 53.050 0.010 0.000 0.905 7 N CB 2.624 41.117 38.487 0.009 0.000 1.586 7 N HN 0.400 nan 8.380 nan 0.000 0.490 8 P HA 0.348 nan 4.420 nan 0.000 0.274 8 P C -0.575 176.734 177.300 0.014 0.000 1.246 8 P CA -0.209 62.904 63.100 0.023 0.000 0.795 8 P CB 1.270 32.993 31.700 0.038 0.000 1.006 9 R N -1.003 119.506 120.500 0.016 0.000 2.752 9 R HA 0.657 4.997 4.340 0.000 0.000 0.271 9 R C -0.037 176.276 176.300 0.022 0.000 1.026 9 R CA -0.301 55.807 56.100 0.012 0.000 0.901 9 R CB 0.486 30.786 30.300 0.000 0.000 1.243 9 R HN 0.705 nan 8.270 nan 0.000 0.463 10 G N 0.514 109.334 108.800 0.034 0.000 2.569 10 G HA2 -0.253 3.707 3.960 0.000 0.000 0.259 10 G HA3 -0.253 3.707 3.960 0.000 0.000 0.259 10 G C -0.671 174.342 174.900 0.190 0.000 1.263 10 G CA -0.027 45.103 45.100 0.052 0.000 0.928 10 G HN 0.465 nan 8.290 nan 0.000 0.572 11 F N 1.623 121.592 119.950 0.031 0.000 2.623 11 F HA 0.318 4.845 4.527 0.000 0.000 0.386 11 F C 1.953 177.781 175.800 0.047 0.000 1.068 11 F CA -0.442 57.584 58.000 0.043 0.000 1.265 11 F CB -0.949 38.082 39.000 0.051 0.000 1.026 11 F HN 0.867 nan 8.300 nan 0.000 0.568 12 C N 1.705 121.132 119.300 0.212 0.000 2.352 12 C HA 0.827 5.287 4.460 0.000 0.000 0.387 12 C C 1.487 176.585 174.990 0.180 0.000 1.294 12 C CA -0.229 58.881 59.018 0.154 0.000 2.137 12 C CB 0.600 28.372 27.740 0.053 0.000 2.146 12 C HN 0.945 nan 8.230 nan 0.000 0.559 13 A N 0.541 123.518 122.820 0.263 0.000 1.968 13 A HA 0.225 4.545 4.320 0.000 0.000 0.217 13 A C 2.138 179.896 177.584 0.291 0.000 1.169 13 A CA 1.852 53.991 52.037 0.169 0.000 0.638 13 A CB -1.409 17.514 19.000 -0.128 0.000 0.812 13 A HN 1.399 nan 8.150 nan 0.000 0.446 14 G N -0.540 108.469 108.800 0.350 0.000 2.402 14 G HA2 -0.058 3.902 3.960 0.000 0.000 0.216 14 G HA3 -0.058 3.902 3.960 0.000 0.000 0.216 14 G C 1.476 176.399 174.900 0.038 0.000 1.162 14 G CA 1.166 46.403 45.100 0.227 0.000 0.777 14 G HN 0.281 nan 8.290 nan 0.000 0.539 15 V N 1.065 120.957 119.914 -0.037 0.000 2.358 15 V HA -0.144 3.976 4.120 0.000 0.000 0.246 15 V C 2.561 178.487 176.094 -0.280 0.000 1.047 15 V CA 2.019 64.197 62.300 -0.205 0.000 1.035 15 V CB -0.361 31.290 31.823 -0.287 0.000 0.658 15 V HN 0.250 nan 8.190 nan 0.000 0.452 16 D N -0.241 120.046 120.400 -0.188 0.000 2.133 16 D HA -0.211 4.429 4.640 0.000 0.000 0.195 16 D C 2.340 178.615 176.300 -0.042 0.000 0.997 16 D CA 1.599 55.532 54.000 -0.112 0.000 0.840 16 D CB -0.138 40.685 40.800 0.038 0.000 0.947 16 D HN 0.374 nan 8.370 nan 0.000 0.452 17 R N 0.475 120.984 120.500 0.015 0.000 2.066 17 R HA -0.067 4.273 4.340 0.000 0.000 0.232 17 R C 2.188 178.486 176.300 -0.003 0.000 1.131 17 R CA 1.444 57.567 56.100 0.038 0.000 0.955 17 R CB -0.196 30.170 30.300 0.109 0.000 0.851 17 R HN 0.056 nan 8.270 nan 0.000 0.432 18 A N 1.330 124.132 122.820 -0.030 0.000 1.883 18 A HA -0.158 4.162 4.320 0.000 0.000 0.217 18 A C 2.188 179.757 177.584 -0.025 0.000 1.186 18 A CA 1.627 53.645 52.037 -0.033 0.000 0.624 18 A CB -0.574 18.385 19.000 -0.068 0.000 0.822 18 A HN 0.395 nan 8.150 nan 0.000 0.444 19 I N -0.305 120.228 120.570 -0.062 0.000 2.179 19 I HA -0.228 3.942 4.170 0.000 0.000 0.242 19 I C 2.635 178.749 176.117 -0.005 0.000 1.088 19 I CA 1.549 62.829 61.300 -0.033 0.000 1.357 19 I CB -0.331 37.616 38.000 -0.089 0.000 1.051 19 I HN 0.218 nan 8.210 nan 0.000 0.409 20 S N 0.694 116.387 115.700 -0.011 0.000 2.399 20 S HA -0.096 4.374 4.470 0.000 0.000 0.231 20 S C 1.997 176.583 174.600 -0.024 0.000 1.022 20 S CA 1.107 59.303 58.200 -0.005 0.000 0.983 20 S CB -0.314 62.887 63.200 0.001 0.000 0.803 20 S HN 0.315 nan 8.310 nan 0.000 0.480 21 I N 1.019 121.573 120.570 -0.027 0.000 2.179 21 I HA -0.175 3.995 4.170 0.000 0.000 0.242 21 I C 2.154 178.240 176.117 -0.052 0.000 1.088 21 I CA 1.013 62.281 61.300 -0.053 0.000 1.357 21 I CB -0.382 37.602 38.000 -0.026 0.000 1.051 21 I HN 0.154 nan 8.210 nan 0.000 0.409 22 V N 0.468 120.375 119.914 -0.012 0.000 2.295 22 V HA -0.269 3.851 4.120 0.000 0.000 0.246 22 V C 2.305 178.392 176.094 -0.011 0.000 1.049 22 V CA 1.910 64.207 62.300 -0.004 0.000 1.024 22 V CB -0.747 31.096 31.823 0.034 0.000 0.648 22 V HN 0.430 nan 8.190 nan 0.000 0.447 23 E N 0.512 120.712 120.200 -0.001 0.000 2.077 23 E HA -0.219 4.131 4.350 0.000 0.000 0.193 23 E C 2.090 178.677 176.600 -0.022 0.000 0.989 23 E CA 1.521 57.920 56.400 -0.001 0.000 0.800 23 E CB -0.237 29.470 29.700 0.013 0.000 0.746 23 E HN 0.587 nan 8.360 nan 0.000 0.452 24 N N 0.704 119.378 118.700 -0.043 0.000 2.216 24 N HA -0.078 4.662 4.740 0.000 0.000 0.183 24 N C 1.605 177.066 175.510 -0.081 0.000 1.017 24 N CA 1.160 54.167 53.050 -0.071 0.000 0.861 24 N CB -0.356 38.073 38.487 -0.096 0.000 0.986 24 N HN 0.126 nan 8.380 nan 0.000 0.428 25 A N 0.823 123.603 122.820 -0.067 0.000 1.933 25 A HA -0.044 4.276 4.320 0.000 0.000 0.218 25 A C 2.248 179.897 177.584 0.109 0.000 1.175 25 A CA 0.921 52.986 52.037 0.047 0.000 0.628 25 A CB -0.686 18.323 19.000 0.015 0.000 0.814 25 A HN 0.219 nan 8.150 nan 0.000 0.444 26 L N -1.024 120.214 121.223 0.026 0.000 2.109 26 L HA -0.134 4.206 4.340 0.000 0.000 0.207 26 L C 3.047 179.916 176.870 -0.002 0.000 1.086 26 L CA 0.925 55.775 54.840 0.017 0.000 0.760 26 L CB -0.391 41.661 42.059 -0.011 0.000 0.910 26 L HN 0.426 nan 8.230 nan 0.000 0.437 27 A N 0.045 122.847 122.820 -0.030 0.000 1.930 27 A HA -0.129 4.191 4.320 0.000 0.000 0.217 27 A C 2.173 179.699 177.584 -0.098 0.000 1.175 27 A CA 1.397 53.402 52.037 -0.053 0.000 0.627 27 A CB -0.505 18.462 19.000 -0.055 0.000 0.815 27 A HN 0.362 nan 8.150 nan 0.000 0.443 28 I N -2.736 117.735 120.570 -0.165 0.000 2.400 28 I HA -0.139 4.031 4.170 0.000 0.000 0.248 28 I C 1.786 177.648 176.117 -0.425 0.000 1.109 28 I CA 1.121 62.204 61.300 -0.362 0.000 1.425 28 I CB -0.072 37.575 38.000 -0.589 0.000 1.094 28 I HN 0.378 nan 8.210 nan 0.000 0.425 29 Y N 0.637 120.923 120.300 -0.022 0.000 2.442 29 Y HA 0.428 4.978 4.550 0.000 0.000 0.250 29 Y C 1.269 177.164 175.900 -0.008 0.000 1.113 29 Y CA 0.162 58.261 58.100 -0.001 0.000 1.273 29 Y CB 0.098 38.572 38.460 0.023 0.000 1.138 29 Y HN 0.146 nan 8.280 nan 0.000 0.522 30 G N 0.939 109.793 108.800 0.090 0.000 2.787 30 G HA2 0.038 3.998 3.960 0.000 0.000 0.685 30 G HA3 0.038 3.998 3.960 0.000 0.000 0.685 30 G C -0.191 174.733 174.900 0.039 0.000 1.437 30 G CA -0.800 44.328 45.100 0.046 0.000 0.872 30 G HN 0.578 nan 8.290 nan 0.000 0.566 31 A N 1.662 124.480 122.820 -0.004 0.000 2.407 31 A HA 0.774 5.094 4.320 0.000 0.000 0.248 31 A C -0.725 176.831 177.584 -0.046 0.000 1.082 31 A CA -0.021 51.988 52.037 -0.048 0.000 0.785 31 A CB -0.033 18.931 19.000 -0.060 0.000 1.020 31 A HN 1.076 nan 8.150 nan 0.000 0.489 32 P HA 0.561 nan 4.420 nan 0.000 0.284 32 P C -1.101 176.053 177.300 -0.243 0.000 1.258 32 P CA -0.360 62.585 63.100 -0.258 0.000 0.824 32 P CB 0.973 32.384 31.700 -0.481 0.000 1.038 33 I N 2.198 122.591 120.570 -0.296 0.000 2.436 33 I HA 0.251 4.421 4.170 0.000 0.000 0.289 33 I C -0.298 175.621 176.117 -0.329 0.000 1.010 33 I CA -0.989 60.193 61.300 -0.196 0.000 1.098 33 I CB 0.896 38.834 38.000 -0.103 0.000 1.266 33 I HN 0.332 nan 8.210 nan 0.000 0.434 34 Y N 4.954 125.174 120.300 -0.133 0.000 2.313 34 Y HA 0.461 5.011 4.550 0.000 0.000 0.332 34 Y C 0.386 176.198 175.900 -0.147 0.000 1.071 34 Y CA -0.468 57.544 58.100 -0.146 0.000 1.169 34 Y CB 1.463 39.867 38.460 -0.094 0.000 1.192 34 Y HN 0.197 nan 8.280 nan 0.000 0.487 35 V N 4.543 124.423 119.914 -0.056 0.000 2.531 35 V HA 0.388 4.509 4.120 0.000 0.000 0.301 35 V C -0.308 175.881 176.094 0.159 0.000 1.034 35 V CA -1.328 60.977 62.300 0.009 0.000 0.865 35 V CB 1.748 33.511 31.823 -0.100 0.000 0.995 35 V HN 0.675 nan 8.190 nan 0.000 0.424 36 R N 4.679 125.287 120.500 0.179 0.000 2.248 36 R HA 0.344 4.684 4.340 0.000 0.000 0.337 36 R C -0.397 175.997 176.300 0.157 0.000 1.085 36 R CA 0.030 56.199 56.100 0.113 0.000 0.934 36 R CB -0.201 30.148 30.300 0.081 0.000 1.034 36 R HN 0.971 nan 8.270 nan 0.000 0.465 37 H N 0.657 119.886 119.070 0.266 0.000 4.716 37 H HA -0.190 4.366 4.556 0.000 0.000 0.254 37 H C -0.748 174.771 175.328 0.318 0.000 0.526 37 H CA 0.705 56.898 56.048 0.242 0.000 0.674 37 H CB -0.278 29.583 29.762 0.165 0.000 0.898 37 H HN 0.706 nan 8.280 nan 0.000 0.304 38 E N 0.624 121.009 120.200 0.308 0.000 2.465 38 E HA 0.083 4.433 4.350 0.000 0.000 0.260 38 E C 1.163 177.924 176.600 0.267 0.000 0.980 38 E CA 0.492 56.951 56.400 0.098 0.000 0.927 38 E CB 1.188 30.915 29.700 0.044 0.000 0.934 38 E HN 0.367 nan 8.360 nan 0.000 0.459 39 V N 4.333 124.423 119.914 0.293 0.000 2.332 39 V HA -0.158 3.962 4.120 0.000 0.000 0.248 39 V C 0.706 176.868 176.094 0.113 0.000 1.055 39 V CA 1.948 64.402 62.300 0.257 0.000 1.038 39 V CB 0.235 32.227 31.823 0.282 0.000 0.651 39 V HN 0.500 nan 8.190 nan 0.000 0.450 40 V N -3.306 116.666 119.914 0.096 0.000 3.130 40 V HA 0.526 4.646 4.120 0.000 0.000 0.310 40 V C -0.270 175.908 176.094 0.140 0.000 1.158 40 V CA -0.946 61.389 62.300 0.057 0.000 1.029 40 V CB 1.438 33.251 31.823 -0.017 0.000 1.057 40 V HN 0.358 nan 8.190 nan 0.000 0.436 41 H N 2.077 121.276 119.070 0.216 0.000 2.768 41 H HA 0.456 5.012 4.556 0.000 0.000 0.219 41 H C -0.243 175.139 175.328 0.091 0.000 1.898 41 H CA 0.157 56.266 56.048 0.102 0.000 1.313 41 H CB -0.003 29.810 29.762 0.085 0.000 1.701 41 H HN 0.759 nan 8.280 nan 0.000 0.534 42 N N 0.618 119.431 118.700 0.189 0.000 2.454 42 N HA 0.079 4.819 4.740 0.000 0.000 0.291 42 N C 0.943 176.526 175.510 0.122 0.000 1.079 42 N CA -0.811 52.339 53.050 0.167 0.000 0.893 42 N CB 1.103 39.720 38.487 0.216 0.000 1.512 42 N HN 0.361 nan 8.380 nan 0.000 0.497 43 R N 2.507 123.072 120.500 0.109 0.000 2.115 43 R HA -0.085 4.256 4.340 0.000 0.000 0.226 43 R C 1.318 177.676 176.300 0.097 0.000 1.100 43 R CA 0.990 57.128 56.100 0.064 0.000 0.980 43 R CB -0.582 29.747 30.300 0.049 0.000 0.875 43 R HN 0.623 nan 8.270 nan 0.000 0.445 44 Y N 1.580 121.906 120.300 0.044 0.000 2.145 44 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 44 Y C 2.107 178.050 175.900 0.072 0.000 1.145 44 Y CA 1.818 59.951 58.100 0.056 0.000 1.148 44 Y CB -0.055 38.445 38.460 0.066 0.000 0.981 44 Y HN -0.100 nan 8.280 nan 0.000 0.507 45 V N -1.094 118.974 119.914 0.258 0.000 2.343 45 V HA -0.302 3.818 4.120 0.000 0.000 0.247 45 V C 2.273 178.402 176.094 0.058 0.000 1.051 45 V CA 1.742 64.150 62.300 0.181 0.000 1.036 45 V CB -0.804 31.150 31.823 0.217 0.000 0.654 45 V HN 0.331 nan 8.190 nan 0.000 0.451 46 V N 0.122 120.023 119.914 -0.020 0.000 2.358 46 V HA -0.228 3.892 4.120 0.000 0.000 0.246 46 V C 2.262 178.311 176.094 -0.075 0.000 1.047 46 V CA 2.095 64.277 62.300 -0.197 0.000 1.035 46 V CB -0.673 30.894 31.823 -0.426 0.000 0.658 46 V HN 0.537 nan 8.190 nan 0.000 0.452 47 D N -0.217 120.142 120.400 -0.069 0.000 2.144 47 D HA -0.144 4.496 4.640 0.000 0.000 0.199 47 D C 2.414 178.689 176.300 -0.042 0.000 0.984 47 D CA 1.753 55.723 54.000 -0.050 0.000 0.834 47 D CB -0.280 40.467 40.800 -0.089 0.000 0.955 47 D HN 0.462 nan 8.370 nan 0.000 0.465 48 S N -0.330 115.311 115.700 -0.098 0.000 2.368 48 S HA -0.065 4.405 4.470 0.000 0.000 0.224 48 S C 2.096 176.712 174.600 0.026 0.000 1.029 48 S CA 0.548 58.698 58.200 -0.084 0.000 0.988 48 S CB -0.253 62.856 63.200 -0.151 0.000 0.838 48 S HN 0.193 nan 8.310 nan 0.000 0.462 49 L N 0.969 122.258 121.223 0.110 0.000 2.056 49 L HA 0.014 4.354 4.340 0.000 0.000 0.207 49 L C 3.000 179.966 176.870 0.160 0.000 1.078 49 L CA 1.523 56.462 54.840 0.165 0.000 0.749 49 L CB -0.526 41.716 42.059 0.306 0.000 0.901 49 L HN 0.343 nan 8.230 nan 0.000 0.433 50 R N 0.614 121.278 120.500 0.273 0.000 2.081 50 R HA -0.195 4.145 4.340 0.000 0.000 0.235 50 R C 2.091 178.433 176.300 0.069 0.000 1.131 50 R CA 1.610 57.836 56.100 0.210 0.000 0.960 50 R CB -0.098 30.377 30.300 0.291 0.000 0.856 50 R HN 0.387 nan 8.270 nan 0.000 0.436 51 E N -0.174 120.054 120.200 0.048 0.000 2.160 51 E HA -0.198 4.152 4.350 0.000 0.000 0.195 51 E C 1.791 178.392 176.600 0.003 0.000 0.991 51 E CA 1.208 57.615 56.400 0.013 0.000 0.810 51 E CB 0.078 29.775 29.700 -0.006 0.000 0.742 51 E HN 0.338 nan 8.360 nan 0.000 0.466 52 R N -1.170 119.334 120.500 0.006 0.000 2.317 52 R HA 0.107 4.447 4.340 0.000 0.000 0.208 52 R C 0.985 177.268 176.300 -0.027 0.000 0.914 52 R CA 0.518 56.614 56.100 -0.006 0.000 1.060 52 R CB 0.885 31.187 30.300 0.003 0.000 1.015 52 R HN 0.217 nan 8.270 nan 0.000 0.498 53 G N -0.337 108.436 108.800 -0.046 0.000 2.205 53 G HA2 -0.184 3.776 3.960 0.000 0.000 0.180 53 G HA3 -0.184 3.776 3.960 0.000 0.000 0.180 53 G C 0.059 174.852 174.900 -0.178 0.000 1.004 53 G CA -0.288 44.756 45.100 -0.094 0.000 0.670 53 G HN 0.400 nan 8.290 nan 0.000 0.496 54 A N 0.416 123.118 122.820 -0.198 0.000 2.401 54 A HA 0.742 5.062 4.320 0.000 0.000 0.259 54 A C 0.231 177.516 177.584 -0.499 0.000 1.103 54 A CA 0.085 51.874 52.037 -0.413 0.000 0.789 54 A CB 0.276 18.960 19.000 -0.528 0.000 1.035 54 A HN 0.717 nan 8.150 nan 0.000 0.491 55 I N 2.392 122.603 120.570 -0.598 0.000 2.382 55 I HA 0.265 4.436 4.170 0.000 0.000 0.286 55 I C -1.161 174.733 176.117 -0.372 0.000 1.002 55 I CA -0.178 60.883 61.300 -0.398 0.000 1.135 55 I CB 1.192 38.939 38.000 -0.420 0.000 1.288 55 I HN 0.531 nan 8.210 nan 0.000 0.448 56 F N 7.342 127.325 119.950 0.054 0.000 2.424 56 F HA 0.433 4.960 4.527 0.000 0.000 0.356 56 F C 0.398 176.283 175.800 0.141 0.000 1.110 56 F CA -0.661 57.404 58.000 0.109 0.000 1.161 56 F CB 0.709 39.772 39.000 0.104 0.000 1.115 56 F HN 0.283 nan 8.300 nan 0.000 0.507 57 I N -0.873 119.872 120.570 0.291 0.000 3.023 57 I HA 0.643 4.814 4.170 0.000 0.000 0.312 57 I C 0.480 176.750 176.117 0.254 0.000 1.056 57 I CA -0.811 60.631 61.300 0.236 0.000 1.033 57 I CB 1.403 39.517 38.000 0.190 0.000 1.233 57 I HN 0.331 nan 8.210 nan 0.000 0.462 58 E N 0.211 120.538 120.200 0.212 0.000 2.132 58 E HA 0.178 4.528 4.350 0.000 0.000 0.193 58 E C -0.107 176.572 176.600 0.132 0.000 0.951 58 E CA 1.198 57.765 56.400 0.277 0.000 0.843 58 E CB 0.417 30.242 29.700 0.207 0.000 0.807 58 E HN 0.631 nan 8.360 nan 0.000 0.467 59 Q N 0.083 119.929 119.800 0.077 0.000 2.375 59 Q HA 0.236 4.576 4.340 0.000 0.000 0.271 59 Q C 0.819 176.825 176.000 0.009 0.000 1.074 59 Q CA -0.655 55.168 55.803 0.033 0.000 0.808 59 Q CB 1.807 30.568 28.738 0.039 0.000 1.327 59 Q HN 0.112 nan 8.270 nan 0.000 0.441 60 I N 0.684 121.253 120.570 -0.002 0.000 2.423 60 I HA -0.226 3.944 4.170 0.000 0.000 0.254 60 I C 1.939 178.030 176.117 -0.044 0.000 1.151 60 I CA 1.142 62.433 61.300 -0.015 0.000 1.421 60 I CB -1.188 36.815 38.000 0.006 0.000 1.079 60 I HN 0.525 nan 8.210 nan 0.000 0.431 61 S N 0.487 116.171 115.700 -0.027 0.000 2.407 61 S HA -0.233 4.237 4.470 0.000 0.000 0.235 61 S C 1.737 176.308 174.600 -0.047 0.000 1.036 61 S CA 1.487 59.668 58.200 -0.031 0.000 1.013 61 S CB -0.229 62.966 63.200 -0.009 0.000 0.820 61 S HN 0.579 nan 8.310 nan 0.000 0.476 62 E N -0.010 120.163 120.200 -0.045 0.000 2.442 62 E HA 0.073 4.423 4.350 0.000 0.000 0.195 62 E C -0.308 176.205 176.600 -0.144 0.000 1.030 62 E CA -0.013 56.360 56.400 -0.045 0.000 0.869 62 E CB 0.409 30.119 29.700 0.016 0.000 0.857 62 E HN 0.194 nan 8.360 nan 0.000 0.505 63 V N 3.737 123.511 119.914 -0.234 0.000 2.406 63 V HA 0.164 4.284 4.120 0.000 0.000 0.272 63 V C -2.141 173.718 176.094 -0.391 0.000 1.043 63 V CA -1.835 60.157 62.300 -0.514 0.000 0.915 63 V CB 0.764 32.310 31.823 -0.461 0.000 0.988 63 V HN 0.007 nan 8.190 nan 0.000 0.466 64 P HA 0.199 nan 4.420 nan 0.000 0.274 64 P C -0.516 176.670 177.300 -0.190 0.000 1.231 64 P CA -0.535 62.429 63.100 -0.227 0.000 0.790 64 P CB 0.436 32.043 31.700 -0.154 0.000 0.951 65 D N 0.768 121.096 120.400 -0.120 0.000 2.478 65 D HA 0.208 4.848 4.640 0.000 0.000 0.234 65 D C 1.645 177.894 176.300 -0.085 0.000 1.154 65 D CA 1.905 55.848 54.000 -0.096 0.000 0.874 65 D CB -0.077 40.684 40.800 -0.066 0.000 1.198 65 D HN 0.702 nan 8.370 nan 0.000 0.455 66 G N 0.160 108.910 108.800 -0.083 0.000 2.176 66 G HA2 -0.173 3.787 3.960 0.000 0.000 0.253 66 G HA3 -0.173 3.787 3.960 0.000 0.000 0.253 66 G C 0.517 175.377 174.900 -0.067 0.000 0.979 66 G CA 0.510 45.571 45.100 -0.065 0.000 0.641 66 G HN 0.850 nan 8.290 nan 0.000 0.530 67 A N 0.139 122.906 122.820 -0.088 0.000 2.259 67 A HA 0.757 5.077 4.320 0.000 0.000 0.278 67 A C 0.492 178.026 177.584 -0.084 0.000 1.107 67 A CA -0.257 51.757 52.037 -0.038 0.000 0.828 67 A CB 0.437 19.395 19.000 -0.071 0.000 1.111 67 A HN 0.604 nan 8.150 nan 0.000 0.498 68 I N 0.983 121.536 120.570 -0.028 0.000 2.336 68 I HA 0.330 4.501 4.170 0.000 0.000 0.292 68 I C -0.379 175.738 176.117 0.001 0.000 0.991 68 I CA 0.112 61.354 61.300 -0.095 0.000 1.227 68 I CB 0.758 38.676 38.000 -0.137 0.000 1.366 68 I HN 0.468 nan 8.210 nan 0.000 0.466 69 L N 7.533 128.698 121.223 -0.098 0.000 2.365 69 L HA 0.614 4.954 4.340 0.000 0.000 0.273 69 L C -0.932 175.842 176.870 -0.159 0.000 1.000 69 L CA -0.659 54.124 54.840 -0.096 0.000 0.819 69 L CB 2.431 44.379 42.059 -0.186 0.000 1.284 69 L HN 0.465 nan 8.230 nan 0.000 0.418 70 I N 3.786 124.309 120.570 -0.078 0.000 2.465 70 I HA 0.343 4.513 4.170 0.000 0.000 0.291 70 I C -0.680 175.455 176.117 0.029 0.000 1.014 70 I CA -0.470 60.793 61.300 -0.061 0.000 1.093 70 I CB 1.999 40.024 38.000 0.043 0.000 1.267 70 I HN 0.414 nan 8.210 nan 0.000 0.431 71 F N 3.489 123.476 119.950 0.061 0.000 2.384 71 F HA 0.242 4.770 4.527 0.000 0.000 0.338 71 F C 1.278 177.118 175.800 0.067 0.000 1.103 71 F CA -0.690 57.341 58.000 0.052 0.000 1.157 71 F CB 1.443 40.465 39.000 0.038 0.000 1.167 71 F HN 0.512 nan 8.300 nan 0.000 0.529 72 S N 2.111 117.989 115.700 0.296 0.000 2.608 72 S HA 0.318 4.789 4.470 0.000 0.000 0.261 72 S C 1.079 175.701 174.600 0.037 0.000 1.314 72 S CA -0.357 57.962 58.200 0.198 0.000 0.992 72 S CB 1.385 64.788 63.200 0.338 0.000 0.935 72 S HN 0.792 nan 8.310 nan 0.000 0.564 73 A N 0.395 123.096 122.820 -0.199 0.000 2.076 73 A HA -0.086 4.234 4.320 0.000 0.000 0.220 73 A C 1.698 179.059 177.584 -0.372 0.000 1.160 73 A CA 1.839 53.675 52.037 -0.335 0.000 0.653 73 A CB -1.349 17.399 19.000 -0.420 0.000 0.801 73 A HN 0.995 nan 8.150 nan 0.000 0.455 74 H N -1.049 118.030 119.070 0.016 0.000 2.529 74 H HA 0.401 4.957 4.556 0.000 0.000 0.277 74 H C 1.357 176.735 175.328 0.084 0.000 0.999 74 H CA 0.413 56.497 56.048 0.060 0.000 1.256 74 H CB -0.136 29.668 29.762 0.070 0.000 1.402 74 H HN 0.760 nan 8.280 nan 0.000 0.566 75 G N -0.102 108.776 108.800 0.130 0.000 2.712 75 G HA2 0.013 3.974 3.960 0.000 0.000 0.683 75 G HA3 0.013 3.974 3.960 0.000 0.000 0.683 75 G C -0.658 174.303 174.900 0.102 0.000 1.320 75 G CA -0.510 44.662 45.100 0.120 0.000 0.847 75 G HN 0.780 nan 8.290 nan 0.000 0.553 76 V N -2.637 117.279 119.914 0.005 0.000 3.078 76 V HA 0.978 5.098 4.120 0.000 0.000 0.311 76 V C 0.643 176.656 176.094 -0.136 0.000 1.138 76 V CA 0.247 62.447 62.300 -0.166 0.000 1.007 76 V CB 1.412 32.896 31.823 -0.565 0.000 1.045 76 V HN 2.580 nan 8.190 nan 0.000 0.432 77 S N 1.485 117.096 115.700 -0.149 0.000 2.608 77 S HA 0.233 4.704 4.470 0.000 0.000 0.261 77 S C 0.815 175.324 174.600 -0.151 0.000 1.314 77 S CA -0.215 57.895 58.200 -0.150 0.000 0.992 77 S CB 1.003 64.143 63.200 -0.101 0.000 0.935 77 S HN 0.833 nan 8.310 nan 0.000 0.564 78 Q N 0.666 120.392 119.800 -0.123 0.000 2.170 78 Q HA -0.102 4.239 4.340 0.000 0.000 0.203 78 Q C 2.499 178.454 176.000 -0.075 0.000 0.976 78 Q CA 1.717 57.466 55.803 -0.090 0.000 0.858 78 Q CB -1.105 27.588 28.738 -0.075 0.000 0.907 78 Q HN 0.911 nan 8.270 nan 0.000 0.433 79 A N 0.280 123.058 122.820 -0.071 0.000 1.877 79 A HA -0.127 4.194 4.320 0.000 0.000 0.216 79 A C 2.439 179.990 177.584 -0.055 0.000 1.186 79 A CA 1.523 53.529 52.037 -0.051 0.000 0.620 79 A CB -0.667 18.309 19.000 -0.040 0.000 0.822 79 A HN 0.210 nan 8.150 nan 0.000 0.443 80 V N 0.092 119.952 119.914 -0.090 0.000 2.358 80 V HA -0.244 3.876 4.120 0.000 0.000 0.246 80 V C 2.675 178.709 176.094 -0.101 0.000 1.047 80 V CA 2.281 64.515 62.300 -0.110 0.000 1.035 80 V CB -0.789 30.915 31.823 -0.198 0.000 0.658 80 V HN 0.707 nan 8.190 nan 0.000 0.452 81 R N 0.410 120.812 120.500 -0.163 0.000 2.081 81 R HA -0.181 4.159 4.340 0.000 0.000 0.235 81 R C 2.106 178.440 176.300 0.057 0.000 1.131 81 R CA 2.013 58.092 56.100 -0.036 0.000 0.960 81 R CB -0.270 29.992 30.300 -0.064 0.000 0.856 81 R HN 0.519 nan 8.270 nan 0.000 0.436 82 N N 0.758 119.461 118.700 0.004 0.000 2.244 82 N HA -0.187 4.553 4.740 0.000 0.000 0.183 82 N C 1.514 177.030 175.510 0.011 0.000 1.016 82 N CA 1.376 54.430 53.050 0.007 0.000 0.866 82 N CB -0.198 38.282 38.487 -0.012 0.000 0.980 82 N HN 0.477 nan 8.380 nan 0.000 0.430 83 E N 0.950 121.156 120.200 0.010 0.000 2.051 83 E HA -0.118 4.232 4.350 0.000 0.000 0.192 83 E C 1.797 178.411 176.600 0.023 0.000 0.991 83 E CA 1.291 57.697 56.400 0.010 0.000 0.799 83 E CB -0.063 29.640 29.700 0.004 0.000 0.748 83 E HN 0.291 nan 8.360 nan 0.000 0.449 84 A N 1.158 124.020 122.820 0.070 0.000 1.933 84 A HA -0.167 4.153 4.320 0.000 0.000 0.218 84 A C 2.072 179.661 177.584 0.009 0.000 1.175 84 A CA 1.477 53.551 52.037 0.063 0.000 0.628 84 A CB -0.376 18.734 19.000 0.182 0.000 0.814 84 A HN 0.156 nan 8.150 nan 0.000 0.444 85 K N 0.311 120.726 120.400 0.025 0.000 2.147 85 K HA -0.124 4.196 4.320 0.000 0.000 0.205 85 K C 2.225 178.812 176.600 -0.023 0.000 1.049 85 K CA 1.588 57.871 56.287 -0.007 0.000 0.936 85 K CB -0.196 32.306 32.500 0.004 0.000 0.722 85 K HN 0.675 nan 8.250 nan 0.000 0.446 86 S N 0.256 115.946 115.700 -0.017 0.000 2.527 86 S HA 0.042 4.512 4.470 0.000 0.000 0.222 86 S C 0.869 175.450 174.600 -0.032 0.000 0.985 86 S CA -0.101 58.086 58.200 -0.023 0.000 0.921 86 S CB 0.132 63.322 63.200 -0.017 0.000 0.772 86 S HN 0.032 nan 8.310 nan 0.000 0.529 87 R N 1.836 122.312 120.500 -0.039 0.000 2.532 87 R HA 0.298 4.638 4.340 0.000 0.000 0.272 87 R C -0.764 175.496 176.300 -0.067 0.000 1.032 87 R CA -0.560 55.508 56.100 -0.054 0.000 1.089 87 R CB 0.248 30.510 30.300 -0.062 0.000 1.098 87 R HN 0.193 nan 8.270 nan 0.000 0.526 88 D N 2.426 122.784 120.400 -0.070 0.000 2.671 88 D HA 0.143 4.783 4.640 0.000 0.000 0.228 88 D C -0.645 175.595 176.300 -0.100 0.000 1.102 88 D CA 0.236 54.191 54.000 -0.076 0.000 1.044 88 D CB -0.621 40.142 40.800 -0.063 0.000 1.113 88 D HN 0.226 nan 8.370 nan 0.000 0.480 89 L N 0.518 121.668 121.223 -0.121 0.000 2.388 89 L HA 0.428 4.769 4.340 0.000 0.000 0.264 89 L C 0.188 176.935 176.870 -0.206 0.000 0.998 89 L CA -0.974 53.771 54.840 -0.158 0.000 0.817 89 L CB 2.423 44.384 42.059 -0.164 0.000 1.338 89 L HN -0.175 nan 8.230 nan 0.000 0.414 90 T N 1.983 116.382 114.554 -0.258 0.000 2.733 90 T HA 0.386 4.736 4.350 0.000 0.000 0.294 90 T C -0.395 173.991 174.700 -0.523 0.000 0.956 90 T CA -0.316 61.548 62.100 -0.393 0.000 0.987 90 T CB 1.458 70.078 68.868 -0.413 0.000 0.920 90 T HN 0.368 nan 8.240 nan 0.000 0.470 91 V N 4.457 123.997 119.914 -0.624 0.000 2.495 91 V HA 0.811 4.931 4.120 0.000 0.000 0.298 91 V C -1.570 174.022 176.094 -0.837 0.000 1.031 91 V CA -0.885 61.017 62.300 -0.663 0.000 0.871 91 V CB 0.809 32.249 31.823 -0.637 0.000 0.988 91 V HN 0.695 nan 8.190 nan 0.000 0.432 92 F N 3.826 123.604 119.950 -0.287 0.000 2.508 92 F HA 0.591 5.118 4.527 0.000 0.000 0.325 92 F C 0.015 175.692 175.800 -0.205 0.000 1.090 92 F CA -0.682 57.210 58.000 -0.179 0.000 0.945 92 F CB 1.778 40.719 39.000 -0.099 0.000 1.156 92 F HN 0.553 nan 8.300 nan 0.000 0.463 93 D N 1.840 122.295 120.400 0.092 0.000 2.392 93 D HA 0.460 5.101 4.640 0.000 0.000 0.228 93 D C 0.159 176.538 176.300 0.131 0.000 1.074 93 D CA -0.225 53.862 54.000 0.144 0.000 0.838 93 D CB 1.727 42.652 40.800 0.208 0.000 1.067 93 D HN 0.617 nan 8.370 nan 0.000 0.511 94 A N 3.208 126.106 122.820 0.131 0.000 2.337 94 A HA 0.153 4.473 4.320 0.000 0.000 0.227 94 A C 0.874 178.464 177.584 0.011 0.000 1.259 94 A CA -0.184 51.889 52.037 0.060 0.000 0.870 94 A CB -0.328 18.702 19.000 0.050 0.000 0.927 94 A HN 0.496 nan 8.150 nan 0.000 0.497 95 T N 0.648 115.222 114.554 0.033 0.000 2.905 95 T HA 0.059 4.409 4.350 0.000 0.000 0.299 95 T C 0.485 175.110 174.700 -0.125 0.000 1.024 95 T CA 0.163 62.234 62.100 -0.048 0.000 1.151 95 T CB 0.008 68.845 68.868 -0.052 0.000 0.987 95 T HN 0.437 nan 8.240 nan 0.000 0.535 96 C N 6.640 125.843 119.300 -0.162 0.000 2.634 96 C HA 0.142 4.602 4.460 0.000 0.000 0.418 96 C C -0.662 174.139 174.990 -0.316 0.000 1.373 96 C CA -1.685 57.203 59.018 -0.217 0.000 1.756 96 C CB -0.042 27.620 27.740 -0.130 0.000 2.589 96 C HN 0.714 nan 8.230 nan 0.000 0.602 97 P HA -0.124 nan 4.420 nan 0.000 0.218 97 P C 1.227 178.335 177.300 -0.320 0.000 1.146 97 P CA 1.197 63.987 63.100 -0.517 0.000 0.813 97 P CB 0.039 31.170 31.700 -0.948 0.000 0.778 98 L N -1.902 119.176 121.223 -0.242 0.000 2.418 98 L HA -0.028 4.312 4.340 0.000 0.000 0.218 98 L C 2.175 179.000 176.870 -0.075 0.000 1.125 98 L CA 1.157 55.961 54.840 -0.060 0.000 0.835 98 L CB -1.277 40.837 42.059 0.091 0.000 0.953 98 L HN -0.115 nan 8.230 nan 0.000 0.454 99 V N -1.146 118.681 119.914 -0.145 0.000 2.346 99 V HA -0.197 3.924 4.120 0.000 0.000 0.244 99 V C 2.362 178.218 176.094 -0.396 0.000 1.037 99 V CA 1.838 64.008 62.300 -0.216 0.000 1.029 99 V CB -0.747 30.941 31.823 -0.225 0.000 0.663 99 V HN 0.381 nan 8.190 nan 0.000 0.454 100 T N -0.179 114.136 114.554 -0.397 0.000 2.737 100 T HA -0.293 4.057 4.350 0.000 0.000 0.269 100 T C 1.927 176.546 174.700 -0.135 0.000 1.040 100 T CA 1.856 63.763 62.100 -0.321 0.000 1.142 100 T CB -0.262 68.485 68.868 -0.201 0.000 0.861 100 T HN 0.413 nan 8.240 nan 0.000 0.456 101 K N 0.710 121.044 120.400 -0.110 0.000 2.103 101 K HA -0.106 4.214 4.320 0.000 0.000 0.207 101 K C 2.149 178.745 176.600 -0.006 0.000 1.048 101 K CA 1.194 57.454 56.287 -0.044 0.000 0.930 101 K CB -0.220 32.260 32.500 -0.033 0.000 0.716 101 K HN 0.227 nan 8.250 nan 0.000 0.444 102 V N 0.628 120.545 119.914 0.004 0.000 2.379 102 V HA -0.188 3.932 4.120 0.000 0.000 0.245 102 V C 2.068 178.250 176.094 0.148 0.000 1.044 102 V CA 1.703 64.042 62.300 0.065 0.000 1.036 102 V CB -0.725 31.149 31.823 0.084 0.000 0.664 102 V HN 0.350 nan 8.190 nan 0.000 0.453 103 H N -0.363 118.702 119.070 -0.009 0.000 2.353 103 H HA -0.128 4.429 4.556 0.000 0.000 0.298 103 H C 2.258 177.574 175.328 -0.019 0.000 1.103 103 H CA 1.572 57.613 56.048 -0.011 0.000 1.293 103 H CB -0.389 29.362 29.762 -0.017 0.000 1.372 103 H HN 0.227 nan 8.280 nan 0.000 0.501 104 M N 0.232 119.899 119.600 0.110 0.000 2.213 104 M HA -0.101 4.379 4.480 0.000 0.000 0.263 104 M C 1.788 178.096 176.300 0.014 0.000 1.062 104 M CA 1.118 56.443 55.300 0.040 0.000 1.105 104 M CB -0.446 32.164 32.600 0.016 0.000 1.385 104 M HN 0.262 nan 8.290 nan 0.000 0.417 105 E N 0.022 120.232 120.200 0.017 0.000 2.107 105 E HA -0.061 4.289 4.350 0.000 0.000 0.191 105 E C 2.349 178.952 176.600 0.005 0.000 0.982 105 E CA 0.918 57.316 56.400 -0.003 0.000 0.809 105 E CB -0.351 29.338 29.700 -0.018 0.000 0.756 105 E HN 0.319 nan 8.360 nan 0.000 0.459 106 V N 1.616 121.546 119.914 0.027 0.000 2.427 106 V HA -0.192 3.928 4.120 0.000 0.000 0.248 106 V C 2.437 178.524 176.094 -0.013 0.000 1.051 106 V CA 1.620 63.952 62.300 0.053 0.000 1.048 106 V CB -0.780 31.080 31.823 0.062 0.000 0.666 106 V HN 0.220 nan 8.190 nan 0.000 0.456 107 A N 0.113 122.903 122.820 -0.049 0.000 1.933 107 A HA -0.261 4.059 4.320 0.000 0.000 0.218 107 A C 2.406 179.917 177.584 -0.122 0.000 1.175 107 A CA 2.088 54.060 52.037 -0.107 0.000 0.628 107 A CB -0.552 18.408 19.000 -0.066 0.000 0.814 107 A HN 0.496 nan 8.150 nan 0.000 0.444 108 R N -0.450 120.006 120.500 -0.074 0.000 2.075 108 R HA -0.067 4.273 4.340 0.000 0.000 0.232 108 R C 2.304 178.557 176.300 -0.079 0.000 1.126 108 R CA 1.392 57.452 56.100 -0.067 0.000 0.963 108 R CB -0.396 29.880 30.300 -0.040 0.000 0.858 108 R HN 0.429 nan 8.270 nan 0.000 0.435 109 A N 0.007 122.792 122.820 -0.058 0.000 1.877 109 A HA -0.177 4.143 4.320 0.000 0.000 0.216 109 A C 2.185 179.689 177.584 -0.132 0.000 1.186 109 A CA 1.868 53.895 52.037 -0.017 0.000 0.620 109 A CB -0.919 18.144 19.000 0.104 0.000 0.822 109 A HN 0.470 nan 8.150 nan 0.000 0.443 110 S N -0.505 114.937 115.700 -0.430 0.000 2.365 110 S HA -0.240 4.231 4.470 0.000 0.000 0.225 110 S C 2.192 176.556 174.600 -0.394 0.000 1.039 110 S CA 1.785 59.467 58.200 -0.863 0.000 1.033 110 S CB -0.353 62.212 63.200 -1.057 0.000 0.887 110 S HN 0.619 nan 8.310 nan 0.000 0.447 111 R N 0.086 120.440 120.500 -0.243 0.000 2.120 111 R HA 0.061 4.402 4.340 0.000 0.000 0.234 111 R C 2.546 178.782 176.300 -0.106 0.000 1.123 111 R CA 1.343 57.352 56.100 -0.150 0.000 0.975 111 R CB -0.218 30.018 30.300 -0.107 0.000 0.866 111 R HN 0.362 nan 8.270 nan 0.000 0.446 112 R N -0.427 120.018 120.500 -0.092 0.000 2.276 112 R HA 0.019 4.360 4.340 0.000 0.000 0.203 112 R C 0.956 177.236 176.300 -0.033 0.000 1.017 112 R CA 0.645 56.715 56.100 -0.050 0.000 1.010 112 R CB 0.205 30.485 30.300 -0.033 0.000 0.900 112 R HN 0.393 nan 8.270 nan 0.000 0.469 113 G N 1.506 110.279 108.800 -0.045 0.000 2.198 113 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 113 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 113 G C -0.481 174.456 174.900 0.062 0.000 1.025 113 G CA 0.175 45.280 45.100 0.008 0.000 0.769 113 G HN 0.388 nan 8.290 nan 0.000 0.507 114 E N 0.072 120.320 120.200 0.081 0.000 2.179 114 E HA 0.438 4.788 4.350 0.000 0.000 0.275 114 E C 0.097 176.776 176.600 0.133 0.000 0.945 114 E CA -0.728 55.720 56.400 0.079 0.000 0.792 114 E CB 1.306 31.029 29.700 0.040 0.000 1.125 114 E HN 0.523 nan 8.360 nan 0.000 0.397 115 E N 1.013 121.242 120.200 0.048 0.000 2.383 115 E HA 0.213 4.563 4.350 0.000 0.000 0.264 115 E C -0.715 175.850 176.600 -0.058 0.000 1.050 115 E CA 0.160 56.527 56.400 -0.055 0.000 0.896 115 E CB 1.015 30.720 29.700 0.009 0.000 0.982 115 E HN 0.205 nan 8.360 nan 0.000 0.424 116 S N 1.492 117.078 115.700 -0.190 0.000 2.568 116 S HA 0.565 5.035 4.470 0.000 0.000 0.293 116 S C -0.582 173.960 174.600 -0.097 0.000 1.089 116 S CA -0.671 57.476 58.200 -0.088 0.000 0.945 116 S CB 0.958 64.142 63.200 -0.027 0.000 1.077 116 S HN 0.311 nan 8.310 nan 0.000 0.485 117 I N 2.361 122.954 120.570 0.038 0.000 2.498 117 I HA 0.421 4.591 4.170 0.000 0.000 0.290 117 I C -0.999 175.184 176.117 0.110 0.000 1.032 117 I CA -0.579 60.774 61.300 0.088 0.000 1.073 117 I CB 1.573 39.643 38.000 0.117 0.000 1.251 117 I HN 0.282 nan 8.210 nan 0.000 0.426 118 L N 7.258 128.522 121.223 0.069 0.000 2.307 118 L HA 0.591 4.931 4.340 0.000 0.000 0.284 118 L C -0.643 176.261 176.870 0.056 0.000 1.023 118 L CA -0.648 54.235 54.840 0.072 0.000 0.810 118 L CB 1.569 43.649 42.059 0.035 0.000 1.231 118 L HN 0.555 nan 8.230 nan 0.000 0.423 119 I N 4.748 125.354 120.570 0.061 0.000 2.325 119 I HA 0.563 4.733 4.170 0.000 0.000 0.291 119 I C 0.666 176.744 176.117 -0.066 0.000 1.019 119 I CA -0.048 61.248 61.300 -0.007 0.000 1.302 119 I CB 1.303 39.299 38.000 -0.006 0.000 1.401 119 I HN 0.742 nan 8.210 nan 0.000 0.485 120 G N 5.035 113.749 108.800 -0.143 0.000 2.427 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.306 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.306 120 G C -1.643 173.062 174.900 -0.325 0.000 1.280 120 G CA -0.594 44.358 45.100 -0.247 0.000 0.837 120 G HN 0.467 nan 8.290 nan 0.000 0.482 121 H N 0.317 119.400 119.070 0.022 0.000 2.587 121 H HA 0.668 5.225 4.556 0.000 0.000 0.325 121 H C 0.584 175.954 175.328 0.070 0.000 1.012 121 H CA 0.065 56.136 56.048 0.038 0.000 1.213 121 H CB 1.294 31.073 29.762 0.028 0.000 1.431 121 H HN 0.805 nan 8.280 nan 0.000 0.492 122 A N 1.641 124.566 122.820 0.175 0.000 2.540 122 A HA 0.414 4.734 4.320 0.000 0.000 0.239 122 A C 1.438 179.093 177.584 0.120 0.000 1.061 122 A CA 0.917 53.025 52.037 0.119 0.000 0.758 122 A CB -0.329 18.722 19.000 0.086 0.000 0.991 122 A HN 1.063 nan 8.150 nan 0.000 0.502 123 G N 0.429 109.289 108.800 0.100 0.000 2.213 123 G HA2 -0.222 3.738 3.960 0.000 0.000 0.236 123 G HA3 -0.222 3.738 3.960 0.000 0.000 0.236 123 G C 0.352 175.296 174.900 0.073 0.000 0.991 123 G CA 0.402 45.540 45.100 0.063 0.000 0.629 123 G HN 1.300 nan 8.290 nan 0.000 0.517 124 H N 2.791 121.894 119.070 0.055 0.000 2.683 124 H HA 0.281 4.837 4.556 0.000 0.000 0.339 124 H C -0.776 174.598 175.328 0.076 0.000 1.081 124 H CA -0.592 55.493 56.048 0.063 0.000 1.432 124 H CB 1.847 31.680 29.762 0.117 0.000 1.462 124 H HN 0.123 nan 8.280 nan 0.000 0.557 125 P HA -0.169 nan 4.420 nan 0.000 0.219 125 P C 1.197 178.629 177.300 0.221 0.000 1.146 125 P CA 1.124 64.228 63.100 0.007 0.000 0.808 125 P CB 0.291 31.944 31.700 -0.078 0.000 0.779 126 E N 0.064 120.560 120.200 0.493 0.000 2.106 126 E HA -0.104 4.247 4.350 0.000 0.000 0.192 126 E C 1.937 178.712 176.600 0.291 0.000 0.984 126 E CA 0.885 57.546 56.400 0.434 0.000 0.806 126 E CB -0.181 29.782 29.700 0.438 0.000 0.750 126 E HN -0.030 nan 8.360 nan 0.000 0.458 127 V N 1.511 121.591 119.914 0.277 0.000 2.358 127 V HA -0.249 3.871 4.120 0.000 0.000 0.246 127 V C 2.455 178.613 176.094 0.107 0.000 1.047 127 V CA 2.212 64.605 62.300 0.156 0.000 1.035 127 V CB -0.604 31.308 31.823 0.148 0.000 0.658 127 V HN 0.404 nan 8.190 nan 0.000 0.452 128 E N 0.520 120.787 120.200 0.112 0.000 2.118 128 E HA -0.203 4.147 4.350 0.000 0.000 0.195 128 E C 2.204 178.819 176.600 0.024 0.000 0.992 128 E CA 1.632 58.069 56.400 0.061 0.000 0.804 128 E CB -0.442 29.296 29.700 0.063 0.000 0.741 128 E HN 0.565 nan 8.360 nan 0.000 0.458 129 G N -0.363 108.468 108.800 0.052 0.000 2.394 129 G HA2 -0.186 3.775 3.960 0.000 0.000 0.215 129 G HA3 -0.186 3.775 3.960 0.000 0.000 0.215 129 G C 1.599 176.370 174.900 -0.216 0.000 1.165 129 G CA 1.088 46.177 45.100 -0.018 0.000 0.784 129 G HN 0.265 nan 8.290 nan 0.000 0.535 130 T N 1.718 116.227 114.554 -0.073 0.000 2.770 130 T HA -0.050 4.300 4.350 0.000 0.000 0.263 130 T C 2.578 177.212 174.700 -0.111 0.000 1.039 130 T CA 1.063 63.077 62.100 -0.144 0.000 1.142 130 T CB -0.175 68.749 68.868 0.093 0.000 0.868 130 T HN 0.016 nan 8.240 nan 0.000 0.435 131 M N 1.237 120.811 119.600 -0.043 0.000 2.149 131 M HA -0.009 4.471 4.480 0.000 0.000 0.261 131 M C 2.550 178.825 176.300 -0.040 0.000 1.064 131 M CA 1.299 56.577 55.300 -0.037 0.000 1.102 131 M CB -1.607 30.978 32.600 -0.026 0.000 1.369 131 M HN 0.362 nan 8.290 nan 0.000 0.408 132 G N -0.165 108.590 108.800 -0.075 0.000 2.882 132 G HA2 -0.092 3.868 3.960 0.000 0.000 0.206 132 G HA3 -0.092 3.868 3.960 0.000 0.000 0.206 132 G C 1.306 176.137 174.900 -0.115 0.000 1.155 132 G CA 0.131 45.183 45.100 -0.080 0.000 0.800 132 G HN 0.416 nan 8.290 nan 0.000 0.524 133 Q N -0.826 118.889 119.800 -0.142 0.000 2.408 133 Q HA 0.123 4.464 4.340 0.000 0.000 0.205 133 Q C -0.338 175.624 176.000 -0.064 0.000 0.919 133 Q CA -0.149 55.570 55.803 -0.140 0.000 0.932 133 Q CB 0.297 28.916 28.738 -0.198 0.000 1.058 133 Q HN 0.634 nan 8.270 nan 0.000 0.517 134 Y N 0.126 120.353 120.300 -0.122 0.000 2.330 134 Y HA 0.300 4.850 4.550 0.000 0.000 0.336 134 Y C 0.053 175.896 175.900 -0.095 0.000 1.036 134 Y CA -0.361 57.675 58.100 -0.108 0.000 1.125 134 Y CB 1.439 39.823 38.460 -0.127 0.000 1.194 134 Y HN -0.230 nan 8.280 nan 0.000 0.469 135 S N 5.133 120.754 115.700 -0.131 0.000 2.612 135 S HA 0.227 4.698 4.470 0.000 0.000 0.203 135 S C -1.493 173.056 174.600 -0.084 0.000 0.965 135 S CA -0.595 57.582 58.200 -0.039 0.000 1.157 135 S CB -0.689 62.467 63.200 -0.073 0.000 1.526 135 S HN 0.851 nan 8.310 nan 0.000 0.423 136 N N 1.707 120.399 118.700 -0.014 0.000 2.549 136 N HA 0.405 5.145 4.740 0.000 0.000 0.281 136 N C -2.383 173.195 175.510 0.114 0.000 1.084 136 N CA -2.044 51.002 53.050 -0.006 0.000 0.862 136 N CB 1.651 40.060 38.487 -0.129 0.000 1.333 136 N HN 0.041 nan 8.380 nan 0.000 0.523 137 P HA -0.113 nan 4.420 nan 0.000 0.222 137 P C 0.348 177.679 177.300 0.051 0.000 1.147 137 P CA 1.071 64.202 63.100 0.051 0.000 0.790 137 P CB 0.298 32.014 31.700 0.027 0.000 0.780 138 E N -0.709 119.518 120.200 0.046 0.000 2.274 138 E HA 0.004 4.354 4.350 0.000 0.000 0.194 138 E C 1.524 178.161 176.600 0.061 0.000 0.996 138 E CA 0.719 57.143 56.400 0.041 0.000 0.840 138 E CB -0.212 29.501 29.700 0.023 0.000 0.772 138 E HN 0.273 nan 8.360 nan 0.000 0.491 139 G N 0.263 109.127 108.800 0.108 0.000 3.075 139 G HA2 0.580 4.540 3.960 0.000 0.000 0.156 139 G HA3 0.580 4.540 3.960 0.000 0.000 0.156 139 G C -0.128 174.790 174.900 0.029 0.000 1.403 139 G CA 0.107 45.287 45.100 0.135 0.000 1.033 139 G HN 0.289 nan 8.290 nan 0.000 0.589 140 G N -1.791 106.879 108.800 -0.216 0.000 2.404 140 G HA2 0.518 4.478 3.960 0.000 0.000 0.298 140 G HA3 0.518 4.478 3.960 0.000 0.000 0.298 140 G C -1.759 172.273 174.900 -1.446 0.000 1.577 140 G CA -0.505 44.172 45.100 -0.705 0.000 0.847 140 G HN 0.736 nan 8.290 nan 0.000 0.598 141 M N 1.497 120.204 119.600 -1.488 0.000 2.142 141 M HA 0.751 5.231 4.480 0.000 0.000 0.299 141 M C -1.956 173.803 176.300 -0.903 0.000 0.960 141 M CA -1.013 53.567 55.300 -1.199 0.000 0.920 141 M CB 1.045 33.102 32.600 -0.905 0.000 1.541 141 M HN 0.486 nan 8.290 nan 0.000 0.429 142 Y N 4.298 124.476 120.300 -0.203 0.000 2.446 142 Y HA 0.699 5.249 4.550 0.000 0.000 0.345 142 Y C -0.908 174.949 175.900 -0.071 0.000 0.984 142 Y CA -1.277 56.753 58.100 -0.116 0.000 1.058 142 Y CB 1.593 39.992 38.460 -0.102 0.000 1.220 142 Y HN 0.633 nan 8.280 nan 0.000 0.455 143 L N 3.150 124.437 121.223 0.108 0.000 2.325 143 L HA 0.796 5.136 4.340 0.000 0.000 0.279 143 L C -1.192 175.715 176.870 0.061 0.000 1.054 143 L CA -0.592 54.285 54.840 0.062 0.000 0.804 143 L CB 1.420 43.506 42.059 0.044 0.000 1.200 143 L HN 0.538 nan 8.230 nan 0.000 0.436 144 V N 5.186 125.122 119.914 0.036 0.000 2.577 144 V HA 0.383 4.503 4.120 0.000 0.000 0.303 144 V C 0.178 176.270 176.094 -0.003 0.000 1.042 144 V CA -0.336 61.977 62.300 0.022 0.000 0.872 144 V CB 1.870 33.704 31.823 0.018 0.000 0.998 144 V HN 0.951 nan 8.190 nan 0.000 0.423 145 E N 2.212 122.419 120.200 0.011 0.000 2.389 145 E HA 0.173 4.523 4.350 0.000 0.000 0.199 145 E C 0.387 176.995 176.600 0.012 0.000 0.978 145 E CA 0.422 56.824 56.400 0.004 0.000 0.912 145 E CB 0.980 30.725 29.700 0.075 0.000 0.907 145 E HN 0.699 nan 8.360 nan 0.000 0.494 146 S N -0.688 115.025 115.700 0.022 0.000 2.607 146 S HA 0.295 4.766 4.470 0.000 0.000 0.273 146 S C -2.586 172.036 174.600 0.037 0.000 1.148 146 S CA -1.379 56.842 58.200 0.034 0.000 0.833 146 S CB 1.947 65.177 63.200 0.050 0.000 1.130 146 S HN -0.325 nan 8.310 nan 0.000 0.470 147 P HA -0.094 nan 4.420 nan 0.000 0.217 147 P C 0.857 178.275 177.300 0.197 0.000 1.148 147 P CA 1.561 64.726 63.100 0.108 0.000 0.828 147 P CB -0.061 31.716 31.700 0.128 0.000 0.783 148 D N -0.845 119.643 120.400 0.147 0.000 2.144 148 D HA -0.171 4.469 4.640 0.000 0.000 0.199 148 D C 1.472 177.851 176.300 0.132 0.000 0.984 148 D CA 1.155 55.251 54.000 0.160 0.000 0.834 148 D CB -0.539 40.312 40.800 0.084 0.000 0.955 148 D HN -0.037 nan 8.370 nan 0.000 0.465 149 D N -0.508 119.937 120.400 0.075 0.000 2.149 149 D HA -0.129 4.511 4.640 0.000 0.000 0.198 149 D C 2.223 178.533 176.300 0.017 0.000 0.990 149 D CA 0.587 54.613 54.000 0.044 0.000 0.839 149 D CB -0.236 40.584 40.800 0.032 0.000 0.948 149 D HN 0.167 nan 8.370 nan 0.000 0.460 150 V N -0.364 119.537 119.914 -0.020 0.000 2.295 150 V HA -0.219 3.902 4.120 0.000 0.000 0.246 150 V C 1.972 177.885 176.094 -0.301 0.000 1.049 150 V CA 1.392 63.594 62.300 -0.165 0.000 1.024 150 V CB -0.608 31.038 31.823 -0.294 0.000 0.648 150 V HN 0.297 nan 8.190 nan 0.000 0.447 151 W N 0.056 121.301 121.300 -0.092 0.000 2.595 151 W HA 0.015 4.676 4.660 0.000 0.000 0.257 151 W C 2.423 178.894 176.519 -0.079 0.000 1.267 151 W CA 0.660 57.935 57.345 -0.117 0.000 1.300 151 W CB -0.115 29.284 29.460 -0.102 0.000 1.120 151 W HN 0.112 nan 8.180 nan 0.000 0.618 152 K N -0.116 120.350 120.400 0.110 0.000 2.243 152 K HA 0.035 4.355 4.320 0.000 0.000 0.201 152 K C 0.878 177.487 176.600 0.015 0.000 1.051 152 K CA 0.158 56.482 56.287 0.062 0.000 0.970 152 K CB -0.099 32.428 32.500 0.045 0.000 0.755 152 K HN -0.033 nan 8.250 nan 0.000 0.465 153 L N 2.013 123.233 121.223 -0.006 0.000 2.416 153 L HA 0.049 4.389 4.340 0.000 0.000 0.272 153 L C -0.567 176.296 176.870 -0.012 0.000 1.161 153 L CA 0.457 55.273 54.840 -0.039 0.000 0.845 153 L CB 1.056 43.114 42.059 -0.002 0.000 1.119 153 L HN 0.083 nan 8.230 nan 0.000 0.464 154 T N 3.899 118.385 114.554 -0.113 0.000 2.823 154 T HA 0.506 4.857 4.350 0.000 0.000 0.279 154 T C -0.486 174.067 174.700 -0.245 0.000 0.998 154 T CA -0.369 61.676 62.100 -0.091 0.000 0.994 154 T CB 2.104 70.930 68.868 -0.069 0.000 0.960 154 T HN 0.308 nan 8.240 nan 0.000 0.448 155 V N 3.409 123.228 119.914 -0.159 0.000 2.735 155 V HA 0.315 4.435 4.120 0.000 0.000 0.310 155 V C 0.698 176.752 176.094 -0.066 0.000 1.061 155 V CA -0.791 61.387 62.300 -0.203 0.000 0.913 155 V CB 2.275 33.896 31.823 -0.336 0.000 1.005 155 V HN 0.819 nan 8.190 nan 0.000 0.428 156 K N 2.116 122.511 120.400 -0.009 0.000 2.057 156 K HA 0.005 4.325 4.320 0.000 0.000 0.206 156 K C 0.626 177.229 176.600 0.004 0.000 1.050 156 K CA 1.184 57.479 56.287 0.013 0.000 0.935 156 K CB 0.064 32.588 32.500 0.040 0.000 0.715 156 K HN 0.510 nan 8.250 nan 0.000 0.439 157 N N 0.475 119.169 118.700 -0.009 0.000 2.621 157 N HA -0.004 4.736 4.740 0.000 0.000 0.271 157 N C -0.501 174.985 175.510 -0.039 0.000 1.181 157 N CA -0.250 52.794 53.050 -0.010 0.000 0.805 157 N CB 0.877 39.366 38.487 0.003 0.000 1.351 157 N HN 0.139 nan 8.380 nan 0.000 0.539 158 E N 1.072 121.251 120.200 -0.035 0.000 2.516 158 E HA -0.042 4.308 4.350 0.000 0.000 0.199 158 E C -0.002 176.588 176.600 -0.017 0.000 1.069 158 E CA 0.611 56.970 56.400 -0.067 0.000 0.876 158 E CB 0.234 29.963 29.700 0.048 0.000 0.843 158 E HN 0.485 nan 8.360 nan 0.000 0.530 159 E N 1.325 121.525 120.200 0.001 0.000 2.371 159 E HA 0.041 4.391 4.350 0.000 0.000 0.194 159 E C 0.220 176.822 176.600 0.004 0.000 1.012 159 E CA 0.522 56.930 56.400 0.013 0.000 0.860 159 E CB 0.227 29.937 29.700 0.017 0.000 0.811 159 E HN 0.218 nan 8.360 nan 0.000 0.502 160 K N 1.098 121.493 120.400 -0.008 0.000 2.624 160 K HA 0.392 4.713 4.320 0.000 0.000 0.200 160 K C -0.791 175.797 176.600 -0.020 0.000 1.036 160 K CA -0.092 56.191 56.287 -0.006 0.000 1.029 160 K CB 1.205 33.706 32.500 0.002 0.000 1.317 160 K HN -0.103 nan 8.250 nan 0.000 0.555 161 L N 1.491 122.699 121.223 -0.026 0.000 2.472 161 L HA 0.512 4.852 4.340 0.000 0.000 0.260 161 L C -1.013 175.859 176.870 0.003 0.000 0.963 161 L CA -0.414 54.396 54.840 -0.050 0.000 0.829 161 L CB 2.411 44.379 42.059 -0.152 0.000 1.348 161 L HN 0.600 nan 8.230 nan 0.000 0.408 162 S N 1.843 117.557 115.700 0.024 0.000 2.607 162 S HA 0.765 5.235 4.470 0.000 0.000 0.273 162 S C -0.982 173.695 174.600 0.129 0.000 1.148 162 S CA -0.717 57.517 58.200 0.056 0.000 0.833 162 S CB 2.352 65.543 63.200 -0.015 0.000 1.130 162 S HN 0.510 nan 8.310 nan 0.000 0.470 163 F N -0.640 119.306 119.950 -0.008 0.000 2.640 163 F HA 0.983 5.510 4.527 0.000 0.000 0.324 163 F C -1.100 174.704 175.800 0.007 0.000 1.077 163 F CA -1.308 56.690 58.000 -0.003 0.000 0.965 163 F CB 1.365 40.367 39.000 0.004 0.000 1.351 163 F HN 0.620 nan 8.300 nan 0.000 0.487 164 M N 1.045 120.727 119.600 0.137 0.000 2.622 164 M HA 0.594 5.074 4.480 0.000 0.000 0.276 164 M C -0.748 175.654 176.300 0.171 0.000 1.265 164 M CA -0.332 54.991 55.300 0.039 0.000 0.850 164 M CB 2.793 35.410 32.600 0.028 0.000 1.720 164 M HN 0.883 nan 8.290 nan 0.000 0.465 165 T N -2.105 112.516 114.554 0.113 0.000 2.906 165 T HA 0.637 4.987 4.350 0.000 0.000 0.295 165 T C -0.790 173.941 174.700 0.051 0.000 1.061 165 T CA -0.943 61.215 62.100 0.097 0.000 1.000 165 T CB 1.744 70.680 68.868 0.113 0.000 1.103 165 T HN 0.769 nan 8.240 nan 0.000 0.486 166 Q N 0.689 120.498 119.800 0.015 0.000 2.432 166 Q HA 0.197 4.537 4.340 0.000 0.000 0.264 166 Q C 1.351 177.353 176.000 0.004 0.000 1.035 166 Q CA 0.428 56.230 55.803 -0.001 0.000 0.908 166 Q CB 0.769 29.466 28.738 -0.067 0.000 1.280 166 Q HN 0.970 nan 8.270 nan 0.000 0.455 167 T N -1.737 112.825 114.554 0.013 0.000 3.055 167 T HA -0.059 4.291 4.350 0.000 0.000 0.265 167 T C 1.208 175.915 174.700 0.012 0.000 1.111 167 T CA 1.088 63.201 62.100 0.022 0.000 1.118 167 T CB -0.212 68.675 68.868 0.033 0.000 0.909 167 T HN 0.711 nan 8.240 nan 0.000 0.501 168 T N -0.081 114.472 114.554 -0.002 0.000 3.228 168 T HA 0.522 4.872 4.350 0.000 0.000 0.278 168 T C 0.337 175.051 174.700 0.024 0.000 1.014 168 T CA -0.696 61.410 62.100 0.011 0.000 0.904 168 T CB -0.481 68.401 68.868 0.022 0.000 1.110 168 T HN 0.306 nan 8.240 nan 0.000 0.541 169 L N 1.603 122.835 121.223 0.014 0.000 2.466 169 L HA 0.421 4.761 4.340 0.000 0.000 0.257 169 L C 1.070 177.965 176.870 0.041 0.000 1.189 169 L CA -0.863 53.995 54.840 0.030 0.000 0.813 169 L CB 0.563 42.609 42.059 -0.022 0.000 1.118 169 L HN 0.242 nan 8.230 nan 0.000 0.471 170 S N 0.161 115.897 115.700 0.060 0.000 2.515 170 S HA 0.061 4.532 4.470 0.000 0.000 0.285 170 S C 1.077 175.694 174.600 0.029 0.000 1.265 170 S CA -0.772 57.453 58.200 0.042 0.000 1.079 170 S CB 0.757 63.986 63.200 0.048 0.000 0.877 170 S HN 0.385 nan 8.310 nan 0.000 0.493 171 V N 5.006 124.934 119.914 0.024 0.000 2.343 171 V HA -0.123 3.998 4.120 0.000 0.000 0.247 171 V C 2.145 178.252 176.094 0.022 0.000 1.051 171 V CA 2.090 64.404 62.300 0.025 0.000 1.036 171 V CB -0.729 31.108 31.823 0.024 0.000 0.654 171 V HN 0.774 nan 8.190 nan 0.000 0.451 172 D N 0.173 120.584 120.400 0.018 0.000 2.084 172 D HA -0.151 4.489 4.640 0.000 0.000 0.194 172 D C 1.942 178.251 176.300 0.014 0.000 0.990 172 D CA 1.511 55.520 54.000 0.015 0.000 0.826 172 D CB -0.478 40.328 40.800 0.011 0.000 0.971 172 D HN 0.397 nan 8.370 nan 0.000 0.453 173 D N -0.066 120.345 120.400 0.018 0.000 2.123 173 D HA -0.109 4.531 4.640 0.000 0.000 0.196 173 D C 1.964 178.269 176.300 0.009 0.000 0.992 173 D CA 1.195 55.207 54.000 0.019 0.000 0.833 173 D CB -0.572 40.250 40.800 0.036 0.000 0.954 173 D HN 0.175 nan 8.370 nan 0.000 0.455 174 T N -0.409 114.149 114.554 0.007 0.000 2.821 174 T HA -0.128 4.223 4.350 0.000 0.000 0.267 174 T C 1.992 176.686 174.700 -0.009 0.000 1.046 174 T CA 1.292 63.390 62.100 -0.004 0.000 1.139 174 T CB -0.244 68.630 68.868 0.011 0.000 0.871 174 T HN 0.067 nan 8.240 nan 0.000 0.454 175 S N 1.094 116.797 115.700 0.005 0.000 2.383 175 S HA -0.185 4.285 4.470 0.000 0.000 0.229 175 S C 1.722 176.315 174.600 -0.010 0.000 1.030 175 S CA 1.415 59.617 58.200 0.003 0.000 1.002 175 S CB -0.525 62.684 63.200 0.014 0.000 0.829 175 S HN 0.385 nan 8.310 nan 0.000 0.467 176 D N 0.673 121.071 120.400 -0.004 0.000 2.144 176 D HA -0.055 4.585 4.640 0.000 0.000 0.199 176 D C 2.094 178.389 176.300 -0.010 0.000 0.984 176 D CA 1.145 55.147 54.000 0.003 0.000 0.834 176 D CB -0.536 40.272 40.800 0.013 0.000 0.955 176 D HN 0.345 nan 8.370 nan 0.000 0.465 177 V N 1.125 121.020 119.914 -0.032 0.000 2.358 177 V HA -0.189 3.932 4.120 0.000 0.000 0.246 177 V C 2.511 178.520 176.094 -0.142 0.000 1.047 177 V CA 1.039 63.299 62.300 -0.067 0.000 1.035 177 V CB -0.323 31.456 31.823 -0.072 0.000 0.658 177 V HN 0.154 nan 8.190 nan 0.000 0.452 178 I N 0.076 120.545 120.570 -0.168 0.000 2.252 178 I HA -0.191 3.979 4.170 0.000 0.000 0.245 178 I C 2.301 178.311 176.117 -0.178 0.000 1.102 178 I CA 1.340 62.472 61.300 -0.280 0.000 1.385 178 I CB -0.473 37.396 38.000 -0.219 0.000 1.064 178 I HN 0.291 nan 8.210 nan 0.000 0.414 179 D N 1.301 121.652 120.400 -0.083 0.000 2.106 179 D HA -0.230 4.410 4.640 0.000 0.000 0.191 179 D C 2.279 178.558 176.300 -0.034 0.000 0.997 179 D CA 1.843 55.823 54.000 -0.034 0.000 0.834 179 D CB -0.378 40.425 40.800 0.005 0.000 0.956 179 D HN 0.362 nan 8.370 nan 0.000 0.448 180 A N 0.714 123.518 122.820 -0.026 0.000 1.883 180 A HA -0.175 4.145 4.320 0.000 0.000 0.217 180 A C 2.483 179.880 177.584 -0.312 0.000 1.186 180 A CA 1.234 53.240 52.037 -0.053 0.000 0.624 180 A CB -0.951 18.052 19.000 0.005 0.000 0.822 180 A HN 0.236 nan 8.150 nan 0.000 0.444 181 L N -1.273 119.788 121.223 -0.270 0.000 2.042 181 L HA -0.218 4.122 4.340 0.000 0.000 0.210 181 L C 2.891 179.672 176.870 -0.149 0.000 1.076 181 L CA 1.714 56.415 54.840 -0.231 0.000 0.749 181 L CB -0.377 41.521 42.059 -0.268 0.000 0.893 181 L HN 0.370 nan 8.230 nan 0.000 0.432 182 R N -0.669 119.756 120.500 -0.125 0.000 2.161 182 R HA -0.097 4.243 4.340 0.000 0.000 0.213 182 R C 2.248 178.518 176.300 -0.050 0.000 1.055 182 R CA 0.537 56.614 56.100 -0.039 0.000 0.996 182 R CB -0.055 30.242 30.300 -0.006 0.000 0.901 182 R HN 0.272 nan 8.270 nan 0.000 0.456 183 K N 1.076 121.425 120.400 -0.085 0.000 2.031 183 K HA -0.157 4.163 4.320 0.000 0.000 0.205 183 K C 2.149 178.630 176.600 -0.198 0.000 1.049 183 K CA 1.211 57.468 56.287 -0.050 0.000 0.939 183 K CB 0.099 32.650 32.500 0.085 0.000 0.717 183 K HN -0.113 nan 8.250 nan 0.000 0.438 184 R N -0.190 119.966 120.500 -0.572 0.000 2.115 184 R HA -0.022 4.318 4.340 0.000 0.000 0.226 184 R C -0.175 175.595 176.300 -0.884 0.000 1.100 184 R CA 1.246 56.693 56.100 -1.088 0.000 0.980 184 R CB 0.060 29.187 30.300 -1.954 0.000 0.875 184 R HN 0.083 nan 8.270 nan 0.000 0.445 185 F N 0.762 120.579 119.950 -0.222 0.000 2.691 185 F HA 0.384 4.911 4.527 0.000 0.000 0.371 185 F C -1.651 174.108 175.800 -0.068 0.000 1.159 185 F CA -2.332 55.592 58.000 -0.126 0.000 1.174 185 F CB 2.237 41.165 39.000 -0.119 0.000 1.419 185 F HN -0.049 nan 8.300 nan 0.000 0.514 186 P HA -0.178 nan 4.420 nan 0.000 0.220 186 P C 0.707 178.055 177.300 0.081 0.000 1.148 186 P CA 1.328 64.468 63.100 0.066 0.000 0.803 186 P CB 0.327 32.055 31.700 0.048 0.000 0.782 187 K N -0.475 119.981 120.400 0.093 0.000 2.437 187 K HA 0.192 4.512 4.320 0.000 0.000 0.198 187 K C 0.989 177.638 176.600 0.081 0.000 1.024 187 K CA -0.537 55.795 56.287 0.074 0.000 1.148 187 K CB -0.080 32.454 32.500 0.057 0.000 0.860 187 K HN 0.286 nan 8.250 nan 0.000 0.515 188 I N 1.881 122.521 120.570 0.117 0.000 2.556 188 I HA -0.041 4.129 4.170 0.000 0.000 0.284 188 I C -0.348 175.868 176.117 0.165 0.000 1.114 188 I CA -0.160 61.222 61.300 0.137 0.000 1.418 188 I CB 0.713 38.825 38.000 0.187 0.000 1.394 188 I HN -0.251 nan 8.210 nan 0.000 0.552 189 V N 7.188 127.176 119.914 0.124 0.000 2.539 189 V HA 0.828 4.948 4.120 0.000 0.000 0.292 189 V C 0.555 176.624 176.094 -0.042 0.000 1.045 189 V CA 0.050 62.386 62.300 0.059 0.000 0.945 189 V CB 1.240 33.067 31.823 0.007 0.000 0.993 189 V HN 0.997 nan 8.190 nan 0.000 0.464 190 G N 4.071 112.767 108.800 -0.174 0.000 2.619 190 G HA2 0.660 4.620 3.960 0.000 0.000 0.305 190 G HA3 0.660 4.620 3.960 0.000 0.000 0.305 190 G C -3.127 171.562 174.900 -0.351 0.000 1.330 190 G CA -0.705 44.004 45.100 -0.652 0.000 0.789 190 G HN 0.560 nan 8.290 nan 0.000 0.487 191 P HA 0.264 nan 4.420 nan 0.000 0.274 191 P C 0.570 177.845 177.300 -0.042 0.000 1.260 191 P CA -0.429 62.577 63.100 -0.156 0.000 0.793 191 P CB 1.335 32.954 31.700 -0.135 0.000 1.048 192 R N -0.165 120.337 120.500 0.003 0.000 2.091 192 R HA -0.134 4.206 4.340 0.000 0.000 0.238 192 R C 2.085 178.436 176.300 0.085 0.000 1.136 192 R CA 1.697 57.822 56.100 0.042 0.000 0.959 192 R CB -0.103 30.218 30.300 0.034 0.000 0.856 192 R HN 0.509 nan 8.270 nan 0.000 0.437 193 K N -1.106 119.349 120.400 0.091 0.000 2.537 193 K HA 0.027 4.347 4.320 0.000 0.000 0.216 193 K C -0.708 176.003 176.600 0.186 0.000 1.349 193 K CA 0.747 57.111 56.287 0.129 0.000 0.841 193 K CB 0.864 33.416 32.500 0.087 0.000 1.659 193 K HN 0.104 nan 8.250 nan 0.000 0.435 194 D N -1.700 118.775 120.400 0.126 0.000 2.768 194 D HA 0.151 4.791 4.640 0.000 0.000 0.327 194 D C -0.845 175.498 176.300 0.072 0.000 1.302 194 D CA -0.587 53.499 54.000 0.145 0.000 0.897 194 D CB 0.372 41.254 40.800 0.137 0.000 1.420 194 D HN -0.144 nan 8.370 nan 0.000 0.494 195 D N -0.312 120.130 120.400 0.068 0.000 2.388 195 D HA 0.215 4.855 4.640 0.000 0.000 0.221 195 D C 0.158 176.489 176.300 0.053 0.000 1.133 195 D CA -0.070 53.958 54.000 0.046 0.000 0.831 195 D CB 0.252 41.072 40.800 0.033 0.000 0.962 195 D HN 0.346 nan 8.370 nan 0.000 0.502 196 I N 2.320 122.924 120.570 0.056 0.000 2.587 196 I HA -0.056 4.114 4.170 0.000 0.000 0.284 196 I C 1.566 177.716 176.117 0.056 0.000 1.134 196 I CA -0.408 60.919 61.300 0.045 0.000 1.410 196 I CB 0.308 38.332 38.000 0.040 0.000 1.392 196 I HN 0.121 nan 8.210 nan 0.000 0.545 197 C N 5.716 125.045 119.300 0.049 0.000 2.649 197 C HA 0.104 4.564 4.460 0.000 0.000 0.377 197 C C 1.854 176.872 174.990 0.047 0.000 1.321 197 C CA -0.599 58.471 59.018 0.086 0.000 2.368 197 C CB 0.041 27.833 27.740 0.086 0.000 2.597 197 C HN 0.911 nan 8.230 nan 0.000 0.678 198 Y N 1.011 121.345 120.300 0.056 0.000 2.193 198 Y HA -0.055 4.495 4.550 0.000 0.000 0.285 198 Y C 2.116 178.042 175.900 0.042 0.000 1.166 198 Y CA 1.890 60.016 58.100 0.043 0.000 1.181 198 Y CB -1.236 37.245 38.460 0.034 0.000 0.976 198 Y HN 0.739 nan 8.280 nan 0.000 0.520 199 A N 0.623 122.737 122.820 -1.178 0.000 1.898 199 A HA -0.122 4.198 4.320 0.000 0.000 0.216 199 A C 2.212 179.611 177.584 -0.309 0.000 1.181 199 A CA 2.082 53.602 52.037 -0.863 0.000 0.620 199 A CB -1.377 17.164 19.000 -0.765 0.000 0.819 199 A HN 0.565 nan 8.150 nan 0.000 0.442 200 T N -0.200 114.232 114.554 -0.204 0.000 2.674 200 T HA -0.129 4.221 4.350 0.000 0.000 0.265 200 T C 2.056 176.726 174.700 -0.050 0.000 1.039 200 T CA 1.987 64.039 62.100 -0.081 0.000 1.150 200 T CB -0.660 68.185 68.868 -0.040 0.000 0.864 200 T HN 0.523 nan 8.240 nan 0.000 0.427 201 T N 2.617 117.149 114.554 -0.038 0.000 2.635 201 T HA -0.153 4.197 4.350 0.000 0.000 0.267 201 T C 2.060 176.757 174.700 -0.005 0.000 1.040 201 T CA 1.371 63.469 62.100 -0.003 0.000 1.156 201 T CB -0.457 68.427 68.868 0.027 0.000 0.863 201 T HN 0.292 nan 8.240 nan 0.000 0.430 202 N N 0.676 119.364 118.700 -0.020 0.000 2.106 202 N HA 0.010 4.751 4.740 0.000 0.000 0.188 202 N C 2.061 177.564 175.510 -0.010 0.000 1.029 202 N CA 0.953 54.002 53.050 -0.001 0.000 0.848 202 N CB -0.292 38.202 38.487 0.010 0.000 1.007 202 N HN 0.331 nan 8.380 nan 0.000 0.423 203 R N 0.795 121.276 120.500 -0.032 0.000 2.096 203 R HA -0.014 4.326 4.340 0.000 0.000 0.235 203 R C 2.172 178.468 176.300 -0.007 0.000 1.127 203 R CA 1.134 57.224 56.100 -0.017 0.000 0.968 203 R CB -0.085 30.203 30.300 -0.021 0.000 0.861 203 R HN 0.401 nan 8.270 nan 0.000 0.440 204 Q N -0.117 119.679 119.800 -0.007 0.000 2.172 204 Q HA -0.139 4.201 4.340 0.000 0.000 0.200 204 Q C 1.733 177.733 176.000 0.000 0.000 0.964 204 Q CA 1.161 56.963 55.803 -0.002 0.000 0.855 204 Q CB 0.161 28.900 28.738 0.001 0.000 0.918 204 Q HN 0.420 nan 8.270 nan 0.000 0.444 205 E N 0.420 120.622 120.200 0.004 0.000 2.106 205 E HA -0.162 4.188 4.350 0.000 0.000 0.192 205 E C 1.902 178.505 176.600 0.005 0.000 0.984 205 E CA 0.914 57.318 56.400 0.007 0.000 0.806 205 E CB -0.052 29.656 29.700 0.013 0.000 0.750 205 E HN 0.331 nan 8.360 nan 0.000 0.458 206 A N 0.692 123.515 122.820 0.005 0.000 1.969 206 A HA -0.099 4.221 4.320 0.000 0.000 0.218 206 A C 2.331 179.915 177.584 0.001 0.000 1.169 206 A CA 0.864 52.904 52.037 0.005 0.000 0.635 206 A CB -0.384 18.619 19.000 0.006 0.000 0.810 206 A HN 0.203 nan 8.150 nan 0.000 0.445 207 V N -0.273 119.640 119.914 -0.002 0.000 2.719 207 V HA -0.118 4.003 4.120 0.000 0.000 0.252 207 V C 2.495 178.584 176.094 -0.009 0.000 1.065 207 V CA 1.960 64.256 62.300 -0.006 0.000 1.086 207 V CB -0.591 31.227 31.823 -0.009 0.000 0.700 207 V HN 0.688 nan 8.190 nan 0.000 0.467 208 R N 0.144 120.640 120.500 -0.007 0.000 2.073 208 R HA -0.111 4.229 4.340 0.000 0.000 0.234 208 R C 2.268 178.565 176.300 -0.006 0.000 1.134 208 R CA 1.747 57.843 56.100 -0.008 0.000 0.952 208 R CB -0.531 29.767 30.300 -0.004 0.000 0.850 208 R HN 0.509 nan 8.270 nan 0.000 0.433 209 A N 1.237 124.056 122.820 -0.002 0.000 1.908 209 A HA -0.188 4.132 4.320 0.000 0.000 0.218 209 A C 2.061 179.644 177.584 -0.001 0.000 1.181 209 A CA 1.413 53.450 52.037 -0.000 0.000 0.627 209 A CB -0.658 18.344 19.000 0.003 0.000 0.818 209 A HN 0.408 nan 8.150 nan 0.000 0.445 210 L N -0.333 120.889 121.223 -0.002 0.000 2.017 210 L HA -0.055 4.285 4.340 0.000 0.000 0.208 210 L C 2.625 179.492 176.870 -0.006 0.000 1.073 210 L CA 2.302 57.141 54.840 -0.002 0.000 0.745 210 L CB -0.652 41.406 42.059 -0.002 0.000 0.894 210 L HN 0.322 nan 8.230 nan 0.000 0.432 211 A N -0.469 122.344 122.820 -0.012 0.000 2.066 211 A HA -0.144 4.176 4.320 0.000 0.000 0.218 211 A C 1.987 179.561 177.584 -0.016 0.000 1.157 211 A CA 1.130 53.156 52.037 -0.019 0.000 0.670 211 A CB -0.706 18.277 19.000 -0.030 0.000 0.804 211 A HN 0.731 nan 8.150 nan 0.000 0.453 212 E N -0.907 119.287 120.200 -0.011 0.000 2.482 212 E HA -0.154 4.196 4.350 0.000 0.000 0.196 212 E C 1.610 178.207 176.600 -0.005 0.000 1.047 212 E CA 1.113 57.508 56.400 -0.008 0.000 0.869 212 E CB -0.097 29.600 29.700 -0.006 0.000 0.836 212 E HN 0.647 nan 8.360 nan 0.000 0.520 213 Q N 0.597 120.395 119.800 -0.003 0.000 2.423 213 Q HA 0.270 4.610 4.340 0.000 0.000 0.231 213 Q C 0.130 176.131 176.000 0.002 0.000 0.894 213 Q CA 0.635 56.438 55.803 0.001 0.000 0.938 213 Q CB 0.977 29.717 28.738 0.003 0.000 1.079 213 Q HN 0.290 nan 8.270 nan 0.000 0.552 214 A N 0.039 122.860 122.820 0.001 0.000 2.312 214 A HA 0.369 4.689 4.320 0.000 0.000 0.326 214 A C -0.037 177.547 177.584 0.001 0.000 1.172 214 A CA -0.422 51.618 52.037 0.006 0.000 0.821 214 A CB 0.835 19.840 19.000 0.009 0.000 1.166 214 A HN 0.296 nan 8.150 nan 0.000 0.493 215 E N 0.349 120.555 120.200 0.010 0.000 2.170 215 E HA 0.102 4.452 4.350 0.000 0.000 0.191 215 E C -0.401 176.201 176.600 0.004 0.000 0.981 215 E CA 0.751 57.156 56.400 0.008 0.000 0.830 215 E CB 0.305 30.019 29.700 0.023 0.000 0.775 215 E HN 0.388 nan 8.360 nan 0.000 0.470 216 V N 1.412 121.341 119.914 0.025 0.000 2.638 216 V HA 0.278 4.398 4.120 0.000 0.000 0.306 216 V C -0.672 175.441 176.094 0.031 0.000 1.052 216 V CA -0.850 61.472 62.300 0.038 0.000 0.885 216 V CB 2.233 34.131 31.823 0.125 0.000 0.999 216 V HN -0.182 nan 8.190 nan 0.000 0.424 217 V N 6.043 125.952 119.914 -0.009 0.000 2.487 217 V HA 0.514 4.634 4.120 0.000 0.000 0.298 217 V C -0.395 175.716 176.094 0.028 0.000 1.028 217 V CA -0.491 61.808 62.300 -0.000 0.000 0.860 217 V CB 1.773 33.572 31.823 -0.041 0.000 0.991 217 V HN 0.645 nan 8.190 nan 0.000 0.427 218 L N 5.479 126.747 121.223 0.076 0.000 2.296 218 L HA 0.643 4.983 4.340 0.000 0.000 0.286 218 L C -0.586 176.324 176.870 0.066 0.000 1.023 218 L CA -0.776 54.131 54.840 0.112 0.000 0.812 218 L CB 1.784 43.940 42.059 0.161 0.000 1.223 218 L HN 0.326 nan 8.230 nan 0.000 0.421 219 V N 4.156 124.105 119.914 0.058 0.000 2.370 219 V HA 0.287 4.407 4.120 0.000 0.000 0.283 219 V C 0.235 176.362 176.094 0.056 0.000 1.023 219 V CA -0.696 61.629 62.300 0.040 0.000 0.857 219 V CB 1.996 33.832 31.823 0.021 0.000 0.985 219 V HN 0.424 nan 8.190 nan 0.000 0.443 220 V N 4.664 124.604 119.914 0.043 0.000 2.488 220 V HA 0.855 4.976 4.120 0.000 0.000 0.277 220 V C 0.766 176.891 176.094 0.052 0.000 1.046 220 V CA 0.667 62.992 62.300 0.041 0.000 0.986 220 V CB 0.696 32.523 31.823 0.006 0.000 0.989 220 V HN 1.168 nan 8.190 nan 0.000 0.475 221 G N 3.171 112.010 108.800 0.066 0.000 2.340 221 G HA2 0.369 4.330 3.960 0.000 0.000 0.298 221 G HA3 0.369 4.330 3.960 0.000 0.000 0.298 221 G C -1.004 173.946 174.900 0.084 0.000 1.498 221 G CA -0.674 44.477 45.100 0.085 0.000 0.847 221 G HN 0.568 nan 8.290 nan 0.000 0.594 222 S N -0.367 115.389 115.700 0.094 0.000 2.632 222 S HA 0.328 4.798 4.470 0.000 0.000 0.271 222 S C 1.443 176.072 174.600 0.047 0.000 1.260 222 S CA -0.620 57.623 58.200 0.072 0.000 1.010 222 S CB 1.800 65.046 63.200 0.078 0.000 0.965 222 S HN 0.615 nan 8.310 nan 0.000 0.534 223 K N 1.621 122.033 120.400 0.021 0.000 2.147 223 K HA -0.118 4.203 4.320 0.000 0.000 0.205 223 K C 1.335 177.913 176.600 -0.036 0.000 1.049 223 K CA 1.266 57.552 56.287 -0.001 0.000 0.936 223 K CB -0.179 32.317 32.500 -0.007 0.000 0.722 223 K HN 0.611 nan 8.250 nan 0.000 0.446 224 N N 0.043 118.694 118.700 -0.082 0.000 2.398 224 N HA -0.072 4.668 4.740 0.000 0.000 0.188 224 N C 0.006 175.411 175.510 -0.176 0.000 1.122 224 N CA 0.188 53.114 53.050 -0.205 0.000 0.866 224 N CB 0.307 38.565 38.487 -0.382 0.000 0.970 224 N HN -0.181 nan 8.380 nan 0.000 0.462 225 S N 0.219 115.939 115.700 0.033 0.000 2.400 225 S HA 0.167 4.637 4.470 0.000 0.000 0.295 225 S C 1.207 175.908 174.600 0.167 0.000 1.113 225 S CA -0.420 57.901 58.200 0.201 0.000 1.064 225 S CB 0.465 63.785 63.200 0.199 0.000 0.990 225 S HN 0.366 nan 8.310 nan 0.000 0.502 226 S N 5.281 121.129 115.700 0.246 0.000 2.348 226 S HA -0.223 4.248 4.470 0.000 0.000 0.221 226 S C 1.820 176.480 174.600 0.100 0.000 1.033 226 S CA 2.237 60.526 58.200 0.147 0.000 1.010 226 S CB -0.886 62.380 63.200 0.111 0.000 0.891 226 S HN 0.984 nan 8.310 nan 0.000 0.442 227 N N 0.870 119.640 118.700 0.117 0.000 2.149 227 N HA -0.096 4.645 4.740 0.000 0.000 0.188 227 N C 1.654 177.202 175.510 0.063 0.000 1.019 227 N CA 2.038 55.135 53.050 0.077 0.000 0.857 227 N CB -0.741 37.789 38.487 0.072 0.000 0.997 227 N HN 0.378 nan 8.380 nan 0.000 0.426 228 S N 0.100 115.847 115.700 0.079 0.000 2.383 228 S HA -0.062 4.409 4.470 0.000 0.000 0.227 228 S C 1.551 176.171 174.600 0.034 0.000 1.026 228 S CA 1.170 59.406 58.200 0.059 0.000 0.981 228 S CB -0.570 62.676 63.200 0.076 0.000 0.818 228 S HN 0.469 nan 8.310 nan 0.000 0.472 229 N N 0.995 119.712 118.700 0.030 0.000 2.166 229 N HA -0.020 4.720 4.740 0.000 0.000 0.186 229 N C 1.761 177.266 175.510 -0.008 0.000 1.019 229 N CA 0.729 53.779 53.050 -0.000 0.000 0.856 229 N CB -0.075 38.402 38.487 -0.017 0.000 0.993 229 N HN 0.035 nan 8.380 nan 0.000 0.426 230 R N 0.340 120.845 120.500 0.009 0.000 2.120 230 R HA 0.014 4.354 4.340 0.000 0.000 0.234 230 R C 1.572 177.871 176.300 -0.002 0.000 1.123 230 R CA 0.574 56.680 56.100 0.010 0.000 0.975 230 R CB -0.883 29.436 30.300 0.031 0.000 0.866 230 R HN 0.203 nan 8.270 nan 0.000 0.446 231 L N -0.128 121.095 121.223 0.001 0.000 2.017 231 L HA -0.027 4.313 4.340 0.000 0.000 0.208 231 L C 2.207 179.061 176.870 -0.028 0.000 1.073 231 L CA 2.113 56.949 54.840 -0.008 0.000 0.745 231 L CB -1.409 40.651 42.059 0.003 0.000 0.894 231 L HN 0.162 nan 8.230 nan 0.000 0.432 232 A N -0.855 121.944 122.820 -0.035 0.000 1.902 232 A HA -0.213 4.107 4.320 0.000 0.000 0.217 232 A C 2.215 179.745 177.584 -0.091 0.000 1.181 232 A CA 1.627 53.621 52.037 -0.072 0.000 0.623 232 A CB -0.489 18.469 19.000 -0.071 0.000 0.818 232 A HN 0.505 nan 8.150 nan 0.000 0.443 233 E N -0.435 119.725 120.200 -0.067 0.000 2.077 233 E HA -0.160 4.190 4.350 0.000 0.000 0.193 233 E C 1.996 178.562 176.600 -0.057 0.000 0.989 233 E CA 1.065 57.426 56.400 -0.065 0.000 0.800 233 E CB -0.278 29.396 29.700 -0.044 0.000 0.746 233 E HN 0.629 nan 8.360 nan 0.000 0.452 234 L N 0.634 121.832 121.223 -0.042 0.000 2.012 234 L HA -0.236 4.104 4.340 0.000 0.000 0.210 234 L C 2.386 179.227 176.870 -0.048 0.000 1.073 234 L CA 1.571 56.390 54.840 -0.034 0.000 0.748 234 L CB -0.252 41.795 42.059 -0.021 0.000 0.891 234 L HN 0.136 nan 8.230 nan 0.000 0.431 235 A N -1.010 121.773 122.820 -0.062 0.000 1.898 235 A HA -0.284 4.036 4.320 0.000 0.000 0.216 235 A C 2.160 179.683 177.584 -0.101 0.000 1.181 235 A CA 1.752 53.744 52.037 -0.075 0.000 0.620 235 A CB -0.608 18.342 19.000 -0.083 0.000 0.819 235 A HN 0.606 nan 8.150 nan 0.000 0.442 236 Q N -0.726 118.998 119.800 -0.127 0.000 2.096 236 Q HA -0.183 4.158 4.340 0.000 0.000 0.204 236 Q C 2.227 178.165 176.000 -0.104 0.000 0.982 236 Q CA 1.808 57.522 55.803 -0.149 0.000 0.850 236 Q CB -0.075 28.566 28.738 -0.163 0.000 0.901 236 Q HN 0.598 nan 8.270 nan 0.000 0.422 237 R N -0.371 120.083 120.500 -0.077 0.000 2.148 237 R HA -0.034 4.307 4.340 0.000 0.000 0.227 237 R C 1.747 178.019 176.300 -0.048 0.000 1.103 237 R CA 1.336 57.403 56.100 -0.055 0.000 0.983 237 R CB 0.032 30.307 30.300 -0.041 0.000 0.874 237 R HN 0.419 nan 8.270 nan 0.000 0.451 238 M N -1.500 118.070 119.600 -0.050 0.000 2.628 238 M HA 0.300 4.780 4.480 0.000 0.000 0.232 238 M C 0.739 177.012 176.300 -0.045 0.000 1.128 238 M CA 0.919 56.195 55.300 -0.041 0.000 1.040 238 M CB 0.575 33.155 32.600 -0.034 0.000 1.608 238 M HN 0.247 nan 8.290 nan 0.000 0.507 239 G N 1.057 109.822 108.800 -0.058 0.000 2.157 239 G HA2 -0.200 3.760 3.960 0.000 0.000 0.239 239 G HA3 -0.200 3.760 3.960 0.000 0.000 0.239 239 G C -0.143 174.716 174.900 -0.069 0.000 0.982 239 G CA -0.118 44.947 45.100 -0.058 0.000 0.650 239 G HN 0.367 nan 8.290 nan 0.000 0.527 240 K N 0.422 120.770 120.400 -0.086 0.000 2.087 240 K HA 0.620 4.940 4.320 0.000 0.000 0.255 240 K C 0.878 177.375 176.600 -0.172 0.000 0.988 240 K CA -0.799 55.428 56.287 -0.100 0.000 0.915 240 K CB 0.448 32.896 32.500 -0.086 0.000 1.043 240 K HN 0.314 nan 8.250 nan 0.000 0.457 241 R N 1.129 121.516 120.500 -0.189 0.000 2.288 241 R HA 0.385 4.725 4.340 0.000 0.000 0.330 241 R C -0.437 175.560 176.300 -0.505 0.000 1.069 241 R CA -0.254 55.619 56.100 -0.379 0.000 0.941 241 R CB 0.503 30.667 30.300 -0.227 0.000 0.998 241 R HN 0.552 nan 8.270 nan 0.000 0.452 242 A N 3.947 126.338 122.820 -0.714 0.000 2.350 242 A HA 0.769 5.089 4.320 0.000 0.000 0.324 242 A C -1.044 175.954 177.584 -0.977 0.000 1.118 242 A CA -0.614 51.066 52.037 -0.594 0.000 0.783 242 A CB 0.848 19.656 19.000 -0.319 0.000 1.236 242 A HN 0.598 nan 8.150 nan 0.000 0.457 243 F N 1.314 121.095 119.950 -0.282 0.000 2.561 243 F HA 0.398 4.925 4.527 0.000 0.000 0.313 243 F C -0.164 175.557 175.800 -0.131 0.000 1.126 243 F CA -0.579 57.226 58.000 -0.325 0.000 0.918 243 F CB 1.948 40.497 39.000 -0.753 0.000 1.199 243 F HN 0.456 nan 8.300 nan 0.000 0.444 244 L N 6.043 127.318 121.223 0.087 0.000 2.290 244 L HA 0.641 4.981 4.340 0.000 0.000 0.284 244 L C -0.642 176.314 176.870 0.143 0.000 1.078 244 L CA -0.423 54.469 54.840 0.087 0.000 0.815 244 L CB 0.662 42.751 42.059 0.050 0.000 1.162 244 L HN 0.720 nan 8.230 nan 0.000 0.435 245 I N 0.708 121.361 120.570 0.138 0.000 2.730 245 I HA 0.409 4.579 4.170 0.000 0.000 0.298 245 I C -0.110 176.067 176.117 0.099 0.000 1.089 245 I CA -0.793 60.598 61.300 0.153 0.000 1.041 245 I CB 2.181 40.306 38.000 0.209 0.000 1.235 245 I HN 0.375 nan 8.210 nan 0.000 0.423 246 D N 2.352 122.804 120.400 0.087 0.000 2.183 246 D HA 0.015 4.656 4.640 0.000 0.000 0.205 246 D C -0.292 176.033 176.300 0.042 0.000 0.962 246 D CA 1.464 55.505 54.000 0.069 0.000 0.849 246 D CB 0.446 41.291 40.800 0.076 0.000 0.978 246 D HN 0.853 nan 8.370 nan 0.000 0.488 247 D N -2.223 118.200 120.400 0.039 0.000 2.677 247 D HA 0.383 5.023 4.640 0.000 0.000 0.298 247 D C 0.440 176.748 176.300 0.012 0.000 1.250 247 D CA -0.571 53.434 54.000 0.008 0.000 0.888 247 D CB 0.624 41.430 40.800 0.011 0.000 1.397 247 D HN -0.149 nan 8.370 nan 0.000 0.461 248 A N -0.243 122.572 122.820 -0.007 0.000 2.024 248 A HA -0.209 4.111 4.320 0.000 0.000 0.220 248 A C 1.781 179.344 177.584 -0.035 0.000 1.164 248 A CA 1.493 53.522 52.037 -0.013 0.000 0.643 248 A CB -0.767 18.220 19.000 -0.021 0.000 0.806 248 A HN 0.499 nan 8.150 nan 0.000 0.451 249 K N -0.474 119.907 120.400 -0.031 0.000 2.152 249 K HA -0.179 4.141 4.320 0.000 0.000 0.206 249 K C 0.914 177.461 176.600 -0.088 0.000 1.048 249 K CA 1.502 57.758 56.287 -0.051 0.000 0.933 249 K CB -0.198 32.286 32.500 -0.025 0.000 0.721 249 K HN 0.428 nan 8.250 nan 0.000 0.447 250 D N 0.496 120.860 120.400 -0.059 0.000 2.312 250 D HA -0.009 4.631 4.640 0.000 0.000 0.211 250 D C 0.506 176.649 176.300 -0.261 0.000 0.964 250 D CA 0.519 54.475 54.000 -0.073 0.000 0.877 250 D CB -0.015 40.822 40.800 0.063 0.000 0.924 250 D HN 0.180 nan 8.370 nan 0.000 0.515 251 I N 1.687 122.106 120.570 -0.253 0.000 2.598 251 I HA -0.046 4.124 4.170 0.000 0.000 0.284 251 I C 0.478 176.133 176.117 -0.770 0.000 1.140 251 I CA 0.285 61.303 61.300 -0.470 0.000 1.420 251 I CB 0.297 38.210 38.000 -0.145 0.000 1.387 251 I HN -0.259 nan 8.210 nan 0.000 0.553 252 Q N 5.607 124.502 119.800 -1.508 0.000 2.293 252 Q HA 0.215 4.556 4.340 0.000 0.000 0.261 252 Q C 0.464 176.021 176.000 -0.738 0.000 0.960 252 Q CA -0.605 54.510 55.803 -1.148 0.000 0.882 252 Q CB 1.984 29.843 28.738 -1.466 0.000 1.275 252 Q HN 0.531 nan 8.270 nan 0.000 0.445 253 E N 1.524 121.492 120.200 -0.388 0.000 2.118 253 E HA -0.270 4.080 4.350 0.000 0.000 0.195 253 E C 1.464 177.991 176.600 -0.121 0.000 0.992 253 E CA 0.852 57.135 56.400 -0.195 0.000 0.804 253 E CB 0.186 29.808 29.700 -0.130 0.000 0.741 253 E HN 0.590 nan 8.360 nan 0.000 0.458 254 E N 0.543 120.651 120.200 -0.152 0.000 2.160 254 E HA -0.205 4.145 4.350 0.000 0.000 0.195 254 E C 1.459 178.157 176.600 0.164 0.000 0.991 254 E CA 1.059 57.457 56.400 -0.003 0.000 0.810 254 E CB -0.031 29.674 29.700 0.007 0.000 0.742 254 E HN 0.396 nan 8.360 nan 0.000 0.466 255 W N 0.507 121.753 121.300 -0.090 0.000 2.388 255 W HA -0.091 4.569 4.660 0.000 0.000 0.294 255 W C 2.433 178.957 176.519 0.008 0.000 1.212 255 W CA 1.144 58.454 57.345 -0.058 0.000 1.271 255 W CB -1.351 27.976 29.460 -0.222 0.000 1.126 255 W HN 0.083 nan 8.180 nan 0.000 0.535 256 V N -0.133 119.906 119.914 0.207 0.000 2.878 256 V HA 0.040 4.160 4.120 0.000 0.000 0.250 256 V C 1.809 177.953 176.094 0.084 0.000 1.075 256 V CA 1.615 63.990 62.300 0.125 0.000 1.096 256 V CB -0.088 31.778 31.823 0.071 0.000 0.724 256 V HN 0.173 nan 8.190 nan 0.000 0.467 257 K N 0.337 120.780 120.400 0.072 0.000 1.673 257 K HA -0.360 3.961 4.320 0.000 0.000 0.127 257 K C 0.597 177.223 176.600 0.044 0.000 1.035 257 K CA 2.760 59.084 56.287 0.061 0.000 0.314 257 K CB -1.153 31.399 32.500 0.088 0.000 0.670 257 K HN 0.704 nan 8.250 nan 0.000 0.842 258 E N 0.142 120.370 120.200 0.046 0.000 3.306 258 E HA 0.208 4.558 4.350 0.000 0.000 0.197 258 E C -1.380 175.243 176.600 0.038 0.000 0.980 258 E CA -0.309 56.112 56.400 0.035 0.000 1.259 258 E CB 1.348 31.065 29.700 0.028 0.000 1.112 258 E HN 0.138 nan 8.360 nan 0.000 0.458 259 V N 1.942 121.886 119.914 0.050 0.000 2.529 259 V HA -0.031 4.089 4.120 0.000 0.000 0.292 259 V C 1.351 177.468 176.094 0.038 0.000 1.028 259 V CA 0.592 62.923 62.300 0.051 0.000 1.074 259 V CB 1.047 32.913 31.823 0.071 0.000 0.958 259 V HN 0.332 nan 8.190 nan 0.000 0.481 260 K N 2.219 122.637 120.400 0.031 0.000 2.305 260 K HA 0.138 4.458 4.320 0.000 0.000 0.199 260 K C 0.372 176.987 176.600 0.024 0.000 1.047 260 K CA 0.560 56.861 56.287 0.024 0.000 0.976 260 K CB 0.296 32.807 32.500 0.018 0.000 0.765 260 K HN 0.700 nan 8.250 nan 0.000 0.474 261 C N 0.355 119.672 119.300 0.028 0.000 2.832 261 C HA 0.415 4.875 4.460 0.000 0.000 0.383 261 C C -1.297 173.714 174.990 0.034 0.000 1.046 261 C CA -0.863 58.171 59.018 0.027 0.000 1.242 261 C CB 0.766 28.517 27.740 0.019 0.000 1.693 261 C HN 0.031 nan 8.230 nan 0.000 0.497 262 V N 6.030 125.968 119.914 0.039 0.000 2.555 262 V HA 0.941 5.061 4.120 0.000 0.000 0.302 262 V C 0.375 176.492 176.094 0.040 0.000 1.038 262 V CA 0.650 62.981 62.300 0.051 0.000 0.887 262 V CB 1.849 33.716 31.823 0.072 0.000 0.991 262 V HN 1.201 nan 8.190 nan 0.000 0.434 263 G N 3.920 112.743 108.800 0.038 0.000 2.416 263 G HA2 0.624 4.584 3.960 0.000 0.000 0.329 263 G HA3 0.624 4.584 3.960 0.000 0.000 0.329 263 G C -1.248 173.672 174.900 0.034 0.000 1.173 263 G CA -0.385 44.731 45.100 0.027 0.000 0.929 263 G HN 1.220 nan 8.290 nan 0.000 0.475 264 V N 1.024 120.953 119.914 0.026 0.000 2.588 264 V HA 0.888 5.008 4.120 0.000 0.000 0.304 264 V C -0.347 175.755 176.094 0.014 0.000 1.042 264 V CA -0.102 62.214 62.300 0.026 0.000 0.877 264 V CB 1.708 33.548 31.823 0.029 0.000 0.996 264 V HN 0.959 nan 8.190 nan 0.000 0.425 265 T N 4.292 118.855 114.554 0.015 0.000 2.742 265 T HA 0.921 5.271 4.350 0.000 0.000 0.282 265 T C -0.858 173.848 174.700 0.010 0.000 1.025 265 T CA 0.031 62.135 62.100 0.008 0.000 1.020 265 T CB 1.824 70.696 68.868 0.007 0.000 1.317 265 T HN 1.767 nan 8.240 nan 0.000 0.538 266 A N 0.226 123.052 122.820 0.010 0.000 2.488 266 A HA 0.777 5.097 4.320 0.000 0.000 0.298 266 A C 0.191 177.798 177.584 0.038 0.000 1.044 266 A CA -0.235 51.813 52.037 0.018 0.000 0.693 266 A CB 1.231 20.226 19.000 -0.008 0.000 1.272 266 A HN 1.105 nan 8.150 nan 0.000 0.402 267 G N -0.212 108.624 108.800 0.060 0.000 2.653 267 G HA2 0.521 4.481 3.960 0.000 0.000 0.265 267 G HA3 0.521 4.481 3.960 0.000 0.000 0.265 267 G C 1.075 176.047 174.900 0.120 0.000 1.237 267 G CA 0.199 45.347 45.100 0.080 0.000 0.946 267 G HN 1.737 nan 8.290 nan 0.000 0.522 268 A N -0.725 122.167 122.820 0.120 0.000 2.172 268 A HA 0.122 4.442 4.320 0.000 0.000 0.216 268 A C 2.163 179.886 177.584 0.232 0.000 1.154 268 A CA 1.841 53.967 52.037 0.148 0.000 0.701 268 A CB -0.255 18.788 19.000 0.071 0.000 0.789 268 A HN 1.081 nan 8.150 nan 0.000 0.465 269 S N -1.599 114.244 115.700 0.238 0.000 2.578 269 S HA 0.606 5.076 4.470 0.000 0.000 0.231 269 S C 0.536 175.416 174.600 0.467 0.000 0.994 269 S CA 0.240 58.596 58.200 0.260 0.000 0.956 269 S CB 0.002 63.306 63.200 0.173 0.000 0.870 269 S HN 0.737 nan 8.310 nan 0.000 0.494 270 A N 3.151 126.206 122.820 0.391 0.000 2.260 270 A HA 0.746 5.067 4.320 0.000 0.000 0.308 270 A C -2.836 174.698 177.584 -0.084 0.000 1.254 270 A CA -1.910 50.255 52.037 0.213 0.000 0.874 270 A CB 0.263 19.311 19.000 0.080 0.000 1.153 270 A HN 0.243 nan 8.150 nan 0.000 0.527 271 P HA 0.151 nan 4.420 nan 0.000 0.272 271 P C -0.024 177.021 177.300 -0.425 0.000 1.223 271 P CA -0.026 62.708 63.100 -0.610 0.000 0.784 271 P CB 0.819 32.407 31.700 -0.185 0.000 0.923 272 D N 1.024 121.170 120.400 -0.423 0.000 2.269 272 D HA -0.121 4.520 4.640 0.000 0.000 0.208 272 D C 1.561 177.748 176.300 -0.188 0.000 0.963 272 D CA 0.430 54.277 54.000 -0.254 0.000 0.864 272 D CB -0.452 40.228 40.800 -0.201 0.000 0.936 272 D HN 0.180 nan 8.370 nan 0.000 0.505 273 I N 0.428 120.883 120.570 -0.191 0.000 2.194 273 I HA -0.264 3.906 4.170 0.000 0.000 0.246 273 I C 1.777 177.782 176.117 -0.187 0.000 1.093 273 I CA 1.436 62.644 61.300 -0.153 0.000 1.355 273 I CB -0.260 37.669 38.000 -0.119 0.000 1.046 273 I HN 0.114 nan 8.210 nan 0.000 0.413 274 L N -0.536 120.523 121.223 -0.273 0.000 2.046 274 L HA -0.169 4.171 4.340 0.000 0.000 0.208 274 L C 2.685 179.476 176.870 -0.131 0.000 1.077 274 L CA 1.497 56.193 54.840 -0.240 0.000 0.747 274 L CB -1.014 40.873 42.059 -0.287 0.000 0.896 274 L HN 0.366 nan 8.230 nan 0.000 0.432 275 V N -1.158 118.687 119.914 -0.115 0.000 2.515 275 V HA -0.212 3.908 4.120 0.000 0.000 0.250 275 V C 2.463 178.524 176.094 -0.055 0.000 1.058 275 V CA 1.341 63.601 62.300 -0.068 0.000 1.064 275 V CB -0.279 31.511 31.823 -0.055 0.000 0.675 275 V HN 0.447 nan 8.190 nan 0.000 0.461 276 Q N 0.980 120.739 119.800 -0.068 0.000 2.084 276 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 276 Q C 2.121 178.097 176.000 -0.041 0.000 0.978 276 Q CA 2.355 58.129 55.803 -0.049 0.000 0.844 276 Q CB -0.884 27.824 28.738 -0.050 0.000 0.898 276 Q HN 0.844 nan 8.270 nan 0.000 0.426 277 N N -0.167 118.501 118.700 -0.053 0.000 2.104 277 N HA -0.145 4.595 4.740 0.000 0.000 0.190 277 N C 1.877 177.370 175.510 -0.028 0.000 1.024 277 N CA 1.271 54.296 53.050 -0.041 0.000 0.853 277 N CB 0.015 38.468 38.487 -0.057 0.000 1.008 277 N HN -0.012 nan 8.380 nan 0.000 0.424 278 V N 0.787 120.685 119.914 -0.027 0.000 2.343 278 V HA -0.171 3.949 4.120 0.000 0.000 0.247 278 V C 2.235 178.330 176.094 0.001 0.000 1.051 278 V CA 1.256 63.553 62.300 -0.005 0.000 1.036 278 V CB -0.338 31.490 31.823 0.008 0.000 0.654 278 V HN 0.155 nan 8.190 nan 0.000 0.451 279 V N 0.375 120.286 119.914 -0.006 0.000 2.343 279 V HA -0.245 3.875 4.120 0.000 0.000 0.247 279 V C 2.728 178.819 176.094 -0.004 0.000 1.051 279 V CA 1.938 64.236 62.300 -0.002 0.000 1.036 279 V CB -1.210 30.609 31.823 -0.007 0.000 0.654 279 V HN 0.553 nan 8.190 nan 0.000 0.451 280 A N 0.541 123.355 122.820 -0.010 0.000 1.908 280 A HA -0.299 4.022 4.320 0.000 0.000 0.218 280 A C 2.332 179.910 177.584 -0.011 0.000 1.181 280 A CA 2.405 54.436 52.037 -0.011 0.000 0.627 280 A CB -0.535 18.457 19.000 -0.013 0.000 0.818 280 A HN 0.532 nan 8.150 nan 0.000 0.445 281 R N -0.125 120.367 120.500 -0.012 0.000 2.066 281 R HA 0.036 4.377 4.340 0.000 0.000 0.232 281 R C 1.888 178.180 176.300 -0.012 0.000 1.131 281 R CA 1.540 57.629 56.100 -0.017 0.000 0.955 281 R CB -0.681 29.605 30.300 -0.024 0.000 0.851 281 R HN 0.464 nan 8.270 nan 0.000 0.432 282 L N 0.496 121.719 121.223 0.000 0.000 2.083 282 L HA -0.187 4.153 4.340 0.000 0.000 0.209 282 L C 2.574 179.447 176.870 0.005 0.000 1.083 282 L CA 1.533 56.379 54.840 0.010 0.000 0.752 282 L CB -0.471 41.602 42.059 0.025 0.000 0.899 282 L HN 0.376 nan 8.230 nan 0.000 0.433 283 Q N -0.134 119.667 119.800 0.002 0.000 2.167 283 Q HA -0.248 4.093 4.340 0.000 0.000 0.202 283 Q C 2.165 178.162 176.000 -0.004 0.000 0.970 283 Q CA 1.577 57.380 55.803 -0.000 0.000 0.855 283 Q CB -0.102 28.636 28.738 -0.001 0.000 0.911 283 Q HN 0.666 nan 8.270 nan 0.000 0.438 284 Q N -0.279 119.516 119.800 -0.008 0.000 2.435 284 Q HA -0.071 4.270 4.340 0.000 0.000 0.207 284 Q C 0.928 176.920 176.000 -0.014 0.000 0.956 284 Q CA 0.539 56.335 55.803 -0.012 0.000 0.917 284 Q CB 0.211 28.939 28.738 -0.016 0.000 0.997 284 Q HN 0.203 nan 8.270 nan 0.000 0.497 285 L N 0.560 121.776 121.223 -0.013 0.000 2.685 285 L HA 0.363 4.703 4.340 0.000 0.000 0.233 285 L C 1.038 177.907 176.870 -0.001 0.000 1.173 285 L CA 1.063 55.896 54.840 -0.012 0.000 0.961 285 L CB 0.076 42.126 42.059 -0.015 0.000 1.217 285 L HN 0.512 nan 8.230 nan 0.000 0.478 286 G N -1.603 107.197 108.800 0.000 0.000 2.179 286 G HA2 -0.186 3.775 3.960 0.000 0.000 0.220 286 G HA3 -0.186 3.775 3.960 0.000 0.000 0.220 286 G C 0.744 175.648 174.900 0.008 0.000 0.990 286 G CA -0.239 44.863 45.100 0.004 0.000 0.646 286 G HN 0.627 nan 8.290 nan 0.000 0.517 287 G N 0.230 109.036 108.800 0.009 0.000 2.544 287 G HA2 0.635 4.595 3.960 0.000 0.000 0.242 287 G HA3 0.635 4.595 3.960 0.000 0.000 0.242 287 G C 0.824 175.728 174.900 0.008 0.000 1.247 287 G CA 0.634 45.741 45.100 0.012 0.000 0.840 287 G HN 1.121 nan 8.290 nan 0.000 0.578 288 G N -0.620 108.185 108.800 0.008 0.000 2.606 288 G HA2 0.478 4.438 3.960 0.000 0.000 0.262 288 G HA3 0.478 4.438 3.960 0.000 0.000 0.262 288 G C -0.098 174.804 174.900 0.005 0.000 1.394 288 G CA -0.552 44.551 45.100 0.006 0.000 1.044 288 G HN 0.732 nan 8.290 nan 0.000 0.553 289 E N -0.303 119.899 120.200 0.003 0.000 2.413 289 E HA 0.394 4.745 4.350 0.000 0.000 0.263 289 E C 0.478 177.080 176.600 0.003 0.000 1.015 289 E CA -0.387 56.014 56.400 0.002 0.000 0.916 289 E CB 0.581 30.282 29.700 0.001 0.000 0.947 289 E HN 0.528 nan 8.360 nan 0.000 0.440 290 A N 5.141 127.962 122.820 0.002 0.000 2.492 290 A HA 0.234 4.554 4.320 0.000 0.000 0.254 290 A C -0.206 177.379 177.584 0.002 0.000 1.091 290 A CA -0.040 51.998 52.037 0.002 0.000 0.768 290 A CB -0.072 18.927 19.000 -0.001 0.000 1.028 290 A HN 0.627 nan 8.150 nan 0.000 0.498 291 I N 5.008 125.581 120.570 0.004 0.000 2.330 291 I HA 0.313 4.483 4.170 0.000 0.000 0.289 291 I C -2.250 173.869 176.117 0.003 0.000 1.001 291 I CA -2.070 59.232 61.300 0.003 0.000 1.193 291 I CB 1.978 39.981 38.000 0.005 0.000 1.345 291 I HN 0.401 nan 8.210 nan 0.000 0.461 292 P HA 0.312 nan 4.420 nan 0.000 0.286 292 P C -0.634 176.668 177.300 0.003 0.000 1.269 292 P CA -0.378 62.723 63.100 0.001 0.000 0.787 292 P CB 0.763 32.463 31.700 -0.000 0.000 0.920 293 L N 2.340 123.565 121.223 0.004 0.000 2.418 293 L HA 0.251 4.591 4.340 0.000 0.000 0.265 293 L C 1.184 178.058 176.870 0.006 0.000 1.143 293 L CA -0.515 54.328 54.840 0.005 0.000 0.809 293 L CB 0.324 42.386 42.059 0.005 0.000 1.124 293 L HN 0.281 nan 8.230 nan 0.000 0.456 294 E N 1.196 121.400 120.200 0.006 0.000 2.354 294 E HA 0.402 4.752 4.350 0.000 0.000 0.269 294 E C -0.128 176.478 176.600 0.010 0.000 1.036 294 E CA -0.144 56.261 56.400 0.008 0.000 0.876 294 E CB 1.679 31.383 29.700 0.007 0.000 1.009 294 E HN 0.758 nan 8.360 nan 0.000 0.416 295 G N 1.466 110.273 108.800 0.012 0.000 2.672 295 G HA2 0.380 4.341 3.960 0.000 0.000 0.292 295 G HA3 0.380 4.341 3.960 0.000 0.000 0.292 295 G C -0.735 174.177 174.900 0.021 0.000 1.375 295 G CA -0.961 44.149 45.100 0.017 0.000 0.890 295 G HN 0.387 nan 8.290 nan 0.000 0.476 296 R N 0.513 121.029 120.500 0.026 0.000 2.566 296 R HA 0.042 4.383 4.340 0.000 0.000 0.273 296 R C 0.599 176.922 176.300 0.038 0.000 0.981 296 R CA 0.195 56.315 56.100 0.033 0.000 1.091 296 R CB 0.259 30.586 30.300 0.044 0.000 0.924 296 R HN 0.619 nan 8.270 nan 0.000 0.411 297 E N 2.906 123.125 120.200 0.031 0.000 2.360 297 E HA -0.016 4.334 4.350 0.000 0.000 0.269 297 E C -0.898 175.727 176.600 0.041 0.000 1.022 297 E CA 0.019 56.435 56.400 0.027 0.000 0.887 297 E CB 0.612 30.318 29.700 0.010 0.000 0.990 297 E HN 0.573 nan 8.360 nan 0.000 0.426 298 E N 3.058 123.286 120.200 0.047 0.000 2.187 298 E HA 0.169 4.519 4.350 0.000 0.000 0.268 298 E C -0.471 176.121 176.600 -0.014 0.000 0.896 298 E CA -0.604 55.829 56.400 0.056 0.000 0.766 298 E CB 1.129 30.928 29.700 0.166 0.000 1.142 298 E HN 0.594 nan 8.360 nan 0.000 0.408 299 N N 2.164 120.808 118.700 -0.093 0.000 2.167 299 N HA 0.139 4.879 4.740 0.000 0.000 0.234 299 N C -0.501 174.896 175.510 -0.187 0.000 1.312 299 N CA -0.216 52.770 53.050 -0.107 0.000 0.861 299 N CB 0.264 38.703 38.487 -0.081 0.000 1.217 299 N HN 0.313 nan 8.380 nan 0.000 0.504 300 I N 1.077 121.460 120.570 -0.312 0.000 2.395 300 I HA 0.320 4.490 4.170 0.000 0.000 0.289 300 I C -0.418 175.433 176.117 -0.444 0.000 1.023 300 I CA -0.863 60.148 61.300 -0.481 0.000 1.350 300 I CB 1.516 39.023 38.000 -0.821 0.000 1.409 300 I HN -0.217 nan 8.210 nan 0.000 0.507 301 V N 7.104 126.758 119.914 -0.432 0.000 2.656 301 V HA 0.443 4.563 4.120 0.000 0.000 0.307 301 V C -0.634 175.235 176.094 -0.375 0.000 1.051 301 V CA -0.619 61.492 62.300 -0.315 0.000 0.893 301 V CB 1.925 33.670 31.823 -0.129 0.000 0.999 301 V HN 0.390 nan 8.190 nan 0.000 0.426 302 F N 2.039 121.986 119.950 -0.005 0.000 2.444 302 F HA 0.493 5.021 4.527 0.000 0.000 0.342 302 F C 0.693 176.490 175.800 -0.005 0.000 1.121 302 F CA -0.656 57.340 58.000 -0.007 0.000 0.997 302 F CB 1.548 40.547 39.000 -0.002 0.000 1.130 302 F HN 0.448 nan 8.300 nan 0.000 0.454 303 E N 1.664 121.978 120.200 0.190 0.000 2.343 303 E HA 0.265 4.615 4.350 0.000 0.000 0.269 303 E C -0.566 176.081 176.600 0.079 0.000 1.047 303 E CA -0.697 55.761 56.400 0.097 0.000 0.874 303 E CB 1.778 31.519 29.700 0.067 0.000 1.033 303 E HN 0.277 nan 8.360 nan 0.000 0.409 304 V N 4.515 124.455 119.914 0.043 0.000 2.872 304 V HA 0.018 4.138 4.120 0.000 0.000 0.307 304 V C -1.689 174.414 176.094 0.015 0.000 1.072 304 V CA -1.012 61.297 62.300 0.014 0.000 1.148 304 V CB 0.171 31.985 31.823 -0.015 0.000 0.954 304 V HN 0.677 nan 8.190 nan 0.000 0.490 305 P HA 0.030 nan 4.420 nan 0.000 0.268 305 P C 0.420 177.734 177.300 0.024 0.000 1.208 305 P CA -0.261 62.864 63.100 0.042 0.000 0.777 305 P CB 0.431 32.191 31.700 0.099 0.000 0.875 306 K N 1.506 121.929 120.400 0.039 0.000 2.147 306 K HA -0.180 4.140 4.320 0.000 0.000 0.205 306 K C 1.054 177.666 176.600 0.020 0.000 1.049 306 K CA 1.569 57.870 56.287 0.024 0.000 0.936 306 K CB -0.390 32.127 32.500 0.029 0.000 0.722 306 K HN 0.216 nan 8.250 nan 0.000 0.446 307 E N 0.938 121.172 120.200 0.056 0.000 2.409 307 E HA -0.024 4.326 4.350 0.000 0.000 0.198 307 E C 1.186 177.763 176.600 -0.038 0.000 1.024 307 E CA 0.735 57.179 56.400 0.075 0.000 0.861 307 E CB 0.029 29.881 29.700 0.254 0.000 0.788 307 E HN 0.343 nan 8.360 nan 0.000 0.521 308 L N 1.029 122.183 121.223 -0.114 0.000 2.857 308 L HA 0.243 4.583 4.340 0.000 0.000 0.249 308 L C 0.311 177.107 176.870 -0.122 0.000 1.172 308 L CA -0.406 54.314 54.840 -0.200 0.000 0.980 308 L CB 0.085 41.949 42.059 -0.326 0.000 1.299 308 L HN 0.066 nan 8.230 nan 0.000 0.535 309 R N -0.339 120.115 120.500 -0.076 0.000 2.539 309 R HA 0.550 4.891 4.340 0.000 0.000 0.275 309 R C -0.569 175.693 176.300 -0.063 0.000 1.077 309 R CA -0.439 55.628 56.100 -0.055 0.000 1.097 309 R CB 1.408 31.690 30.300 -0.030 0.000 1.018 309 R HN -0.179 nan 8.270 nan 0.000 0.483 310 V N 0.000 119.883 119.914 -0.052 0.000 2.409 310 V HA 0.000 4.120 4.120 0.000 0.000 0.244 310 V CA 0.000 62.267 62.300 -0.055 0.000 1.235 310 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556