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 3kef_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 32.612 32.600 0.019 0.000 1.302 2 Q N 4.566 124.376 119.800 0.016 0.000 2.261 2 Q HA 0.538 4.881 4.340 0.005 0.000 0.252 2 Q C -1.401 174.610 176.000 0.018 0.000 0.915 2 Q CA -0.590 55.222 55.803 0.015 0.000 0.915 2 Q CB 1.049 29.795 28.738 0.013 0.000 1.204 2 Q HN 0.672 nan 8.270 nan 0.000 0.421 3 I N 5.916 126.495 120.570 0.015 0.000 2.330 3 I HA 0.323 4.496 4.170 0.005 0.000 0.289 3 I C -0.416 175.709 176.117 0.015 0.000 1.001 3 I CA -0.448 60.862 61.300 0.017 0.000 1.193 3 I CB 0.831 38.839 38.000 0.014 0.000 1.345 3 I HN 0.673 nan 8.210 nan 0.000 0.461 4 L N 6.594 127.828 121.223 0.017 0.000 2.334 4 L HA 0.608 4.951 4.340 0.005 0.000 0.276 4 L C -0.521 176.358 176.870 0.015 0.000 1.014 4 L CA -0.757 54.092 54.840 0.014 0.000 0.815 4 L CB 2.293 44.361 42.059 0.015 0.000 1.268 4 L HN 0.336 nan 8.230 nan 0.000 0.428 5 L N 2.316 123.546 121.223 0.012 0.000 2.333 5 L HA 0.635 4.978 4.340 0.005 0.000 0.280 5 L C 0.285 177.163 176.870 0.012 0.000 1.004 5 L CA -0.648 54.199 54.840 0.012 0.000 0.820 5 L CB 1.840 43.903 42.059 0.007 0.000 1.247 5 L HN 0.684 nan 8.230 nan 0.000 0.416 6 A N 2.878 125.707 122.820 0.014 0.000 2.425 6 A HA 0.355 4.678 4.320 0.005 0.000 0.242 6 A C -0.180 177.414 177.584 0.016 0.000 1.077 6 A CA -0.078 51.968 52.037 0.015 0.000 0.781 6 A CB 0.229 19.238 19.000 0.016 0.000 1.020 6 A HN 0.758 nan 8.150 nan 0.000 0.494 7 N N 1.516 120.226 118.700 0.017 0.000 2.500 7 N HA 0.423 5.166 4.740 0.005 0.000 0.291 7 N C -3.208 172.317 175.510 0.025 0.000 1.092 7 N CA -1.398 51.664 53.050 0.021 0.000 0.890 7 N CB 2.551 41.049 38.487 0.018 0.000 1.466 7 N HN 0.408 nan 8.380 nan 0.000 0.507 8 P HA 0.408 nan 4.420 nan 0.000 0.276 8 P C -0.822 176.497 177.300 0.032 0.000 1.261 8 P CA -0.232 62.890 63.100 0.037 0.000 0.800 8 P CB 1.503 33.234 31.700 0.053 0.000 1.066 9 R N -1.468 119.055 120.500 0.038 0.000 2.734 9 R HA 0.670 5.013 4.340 0.005 0.000 0.271 9 R C -0.024 176.311 176.300 0.059 0.000 1.021 9 R CA -0.402 55.721 56.100 0.039 0.000 0.893 9 R CB 0.430 30.747 30.300 0.027 0.000 1.244 9 R HN 0.718 nan 8.270 nan 0.000 0.464 10 G N 0.504 109.350 108.800 0.077 0.000 2.598 10 G HA2 -0.254 3.709 3.960 0.005 0.000 0.244 10 G HA3 -0.254 3.709 3.960 0.005 0.000 0.244 10 G C -0.660 174.390 174.900 0.249 0.000 1.302 10 G CA -0.098 45.081 45.100 0.131 0.000 0.903 10 G HN 0.492 nan 8.290 nan 0.000 0.575 11 F N 1.478 121.450 119.950 0.036 0.000 2.537 11 F HA 0.233 4.763 4.527 0.004 0.000 0.402 11 F C 1.965 177.791 175.800 0.044 0.000 1.005 11 F CA -0.058 57.968 58.000 0.044 0.000 1.203 11 F CB -0.922 38.108 39.000 0.050 0.000 0.955 11 F HN 0.883 nan 8.300 nan 0.000 0.547 12 C N 1.938 121.313 119.300 0.125 0.000 2.380 12 C HA 0.854 5.317 4.460 0.005 0.000 0.393 12 C C 1.461 176.508 174.990 0.095 0.000 1.284 12 C CA -0.273 58.798 59.018 0.087 0.000 2.033 12 C CB 0.708 28.436 27.740 -0.021 0.000 2.165 12 C HN 0.942 nan 8.230 nan 0.000 0.540 13 A N 0.461 123.378 122.820 0.161 0.000 1.968 13 A HA 0.226 4.549 4.320 0.005 0.000 0.217 13 A C 2.125 179.856 177.584 0.246 0.000 1.169 13 A CA 1.905 53.988 52.037 0.077 0.000 0.638 13 A CB -1.423 17.387 19.000 -0.317 0.000 0.812 13 A HN 1.408 nan 8.150 nan 0.000 0.446 14 G N -0.690 108.300 108.800 0.317 0.000 2.408 14 G HA2 -0.044 3.919 3.960 0.005 0.000 0.217 14 G HA3 -0.044 3.919 3.960 0.005 0.000 0.217 14 G C 1.474 176.376 174.900 0.004 0.000 1.150 14 G CA 1.135 46.372 45.100 0.228 0.000 0.776 14 G HN 0.279 nan 8.290 nan 0.000 0.542 15 V N 0.990 120.837 119.914 -0.113 0.000 2.358 15 V HA -0.132 3.991 4.120 0.005 0.000 0.246 15 V C 2.467 178.323 176.094 -0.397 0.000 1.047 15 V CA 2.253 64.366 62.300 -0.313 0.000 1.035 15 V CB -0.270 31.255 31.823 -0.497 0.000 0.658 15 V HN 0.399 nan 8.190 nan 0.000 0.452 16 D N -0.151 120.043 120.400 -0.343 0.000 2.144 16 D HA -0.218 4.425 4.640 0.005 0.000 0.199 16 D C 2.333 178.609 176.300 -0.040 0.000 0.984 16 D CA 1.448 55.344 54.000 -0.173 0.000 0.834 16 D CB -0.115 40.710 40.800 0.043 0.000 0.955 16 D HN 0.295 nan 8.370 nan 0.000 0.465 17 R N -0.119 120.385 120.500 0.007 0.000 2.066 17 R HA -0.071 4.272 4.340 0.005 0.000 0.232 17 R C 2.156 178.455 176.300 -0.000 0.000 1.131 17 R CA 1.427 57.551 56.100 0.040 0.000 0.955 17 R CB -0.342 30.022 30.300 0.107 0.000 0.851 17 R HN 0.161 nan 8.270 nan 0.000 0.432 18 A N 1.249 124.050 122.820 -0.031 0.000 1.883 18 A HA -0.152 4.171 4.320 0.005 0.000 0.217 18 A C 2.196 179.773 177.584 -0.011 0.000 1.186 18 A CA 1.611 53.630 52.037 -0.030 0.000 0.624 18 A CB -0.571 18.389 19.000 -0.067 0.000 0.822 18 A HN 0.399 nan 8.150 nan 0.000 0.444 19 I N -0.307 120.243 120.570 -0.032 0.000 2.286 19 I HA -0.207 3.966 4.170 0.005 0.000 0.248 19 I C 2.588 178.722 176.117 0.028 0.000 1.115 19 I CA 1.392 62.702 61.300 0.015 0.000 1.392 19 I CB -0.274 37.742 38.000 0.026 0.000 1.065 19 I HN 0.220 nan 8.210 nan 0.000 0.418 20 S N 0.767 116.479 115.700 0.019 0.000 2.399 20 S HA -0.085 4.388 4.470 0.005 0.000 0.231 20 S C 2.006 176.596 174.600 -0.016 0.000 1.022 20 S CA 1.103 59.312 58.200 0.014 0.000 0.983 20 S CB -0.246 62.966 63.200 0.020 0.000 0.803 20 S HN 0.337 nan 8.310 nan 0.000 0.480 21 I N 1.005 121.562 120.570 -0.022 0.000 2.226 21 I HA -0.153 4.020 4.170 0.005 0.000 0.245 21 I C 2.107 178.190 176.117 -0.057 0.000 1.100 21 I CA 0.947 62.212 61.300 -0.058 0.000 1.374 21 I CB -0.348 37.632 38.000 -0.033 0.000 1.057 21 I HN 0.165 nan 8.210 nan 0.000 0.413 22 V N 0.594 120.503 119.914 -0.009 0.000 2.307 22 V HA -0.240 3.883 4.120 0.005 0.000 0.245 22 V C 2.299 178.386 176.094 -0.011 0.000 1.045 22 V CA 1.789 64.090 62.300 0.001 0.000 1.024 22 V CB -0.708 31.140 31.823 0.040 0.000 0.651 22 V HN 0.421 nan 8.190 nan 0.000 0.449 23 E N 0.593 120.792 120.200 -0.002 0.000 2.058 23 E HA -0.241 4.112 4.350 0.005 0.000 0.194 23 E C 2.092 178.673 176.600 -0.032 0.000 0.997 23 E CA 1.596 57.992 56.400 -0.007 0.000 0.801 23 E CB -0.279 29.427 29.700 0.010 0.000 0.746 23 E HN 0.570 nan 8.360 nan 0.000 0.450 24 N N 0.738 119.405 118.700 -0.055 0.000 2.188 24 N HA -0.105 4.638 4.740 0.005 0.000 0.184 24 N C 1.638 177.076 175.510 -0.120 0.000 1.018 24 N CA 1.255 54.249 53.050 -0.093 0.000 0.858 24 N CB -0.404 38.014 38.487 -0.116 0.000 0.989 24 N HN 0.155 nan 8.380 nan 0.000 0.426 25 A N 0.954 123.714 122.820 -0.099 0.000 1.902 25 A HA -0.061 4.262 4.320 0.005 0.000 0.217 25 A C 2.300 179.918 177.584 0.057 0.000 1.181 25 A CA 0.952 52.983 52.037 -0.009 0.000 0.623 25 A CB -0.767 18.253 19.000 0.033 0.000 0.818 25 A HN 0.224 nan 8.150 nan 0.000 0.443 26 L N -0.921 120.309 121.223 0.010 0.000 2.046 26 L HA -0.197 4.146 4.340 0.005 0.000 0.208 26 L C 3.089 179.951 176.870 -0.014 0.000 1.077 26 L CA 1.101 55.946 54.840 0.009 0.000 0.747 26 L CB -0.457 41.594 42.059 -0.013 0.000 0.896 26 L HN 0.451 nan 8.230 nan 0.000 0.432 27 A N -0.257 122.535 122.820 -0.047 0.000 1.969 27 A HA -0.141 4.182 4.320 0.005 0.000 0.218 27 A C 2.118 179.635 177.584 -0.111 0.000 1.169 27 A CA 1.214 53.212 52.037 -0.066 0.000 0.635 27 A CB -0.331 18.629 19.000 -0.067 0.000 0.810 27 A HN 0.277 nan 8.150 nan 0.000 0.445 28 I N -2.093 118.360 120.570 -0.195 0.000 2.339 28 I HA -0.083 4.090 4.170 0.005 0.000 0.245 28 I C 1.836 177.711 176.117 -0.403 0.000 1.096 28 I CA 1.363 62.436 61.300 -0.377 0.000 1.408 28 I CB -1.314 36.297 38.000 -0.648 0.000 1.092 28 I HN 0.411 nan 8.210 nan 0.000 0.423 29 Y N 0.898 121.196 120.300 -0.004 0.000 2.458 29 Y HA 0.463 5.016 4.550 0.005 0.000 0.254 29 Y C 1.535 177.439 175.900 0.007 0.000 1.120 29 Y CA 0.137 58.247 58.100 0.016 0.000 1.282 29 Y CB -0.436 38.052 38.460 0.047 0.000 1.109 29 Y HN 0.250 nan 8.280 nan 0.000 0.526 30 G N 0.762 109.625 108.800 0.104 0.000 2.860 30 G HA2 0.018 3.981 3.960 0.005 0.000 0.553 30 G HA3 0.018 3.981 3.960 0.005 0.000 0.553 30 G C -0.130 174.804 174.900 0.057 0.000 1.439 30 G CA -0.798 44.337 45.100 0.057 0.000 0.879 30 G HN 0.597 nan 8.290 nan 0.000 0.545 31 A N 1.240 124.070 122.820 0.017 0.000 2.386 31 A HA 0.784 5.107 4.320 0.005 0.000 0.248 31 A C -0.699 176.886 177.584 0.002 0.000 1.082 31 A CA 0.078 52.108 52.037 -0.013 0.000 0.789 31 A CB 0.079 19.058 19.000 -0.035 0.000 1.025 31 A HN 1.096 nan 8.150 nan 0.000 0.490 32 P HA 0.635 nan 4.420 nan 0.000 0.287 32 P C -1.289 175.953 177.300 -0.096 0.000 1.279 32 P CA -0.435 62.594 63.100 -0.119 0.000 0.867 32 P CB 1.335 32.906 31.700 -0.215 0.000 1.127 33 I N 1.850 122.304 120.570 -0.194 0.000 2.447 33 I HA 0.262 4.435 4.170 0.005 0.000 0.287 33 I C -0.336 175.624 176.117 -0.261 0.000 1.023 33 I CA -0.972 60.268 61.300 -0.101 0.000 1.083 33 I CB 1.023 38.992 38.000 -0.053 0.000 1.245 33 I HN 0.327 nan 8.210 nan 0.000 0.434 34 Y N 4.963 125.195 120.300 -0.114 0.000 2.299 34 Y HA 0.490 5.043 4.550 0.005 0.000 0.326 34 Y C 0.417 176.239 175.900 -0.130 0.000 1.164 34 Y CA -0.455 57.564 58.100 -0.134 0.000 1.234 34 Y CB 1.431 39.845 38.460 -0.076 0.000 1.219 34 Y HN 0.199 nan 8.280 nan 0.000 0.497 35 V N 4.081 123.961 119.914 -0.057 0.000 2.577 35 V HA 0.393 4.516 4.120 0.005 0.000 0.303 35 V C -0.367 175.854 176.094 0.211 0.000 1.042 35 V CA -1.377 60.941 62.300 0.029 0.000 0.872 35 V CB 1.742 33.493 31.823 -0.121 0.000 0.998 35 V HN 0.664 nan 8.190 nan 0.000 0.423 36 R N 3.711 124.391 120.500 0.300 0.000 2.242 36 R HA 0.417 4.760 4.340 0.005 0.000 0.334 36 R C -0.100 176.459 176.300 0.432 0.000 1.071 36 R CA 0.128 56.438 56.100 0.350 0.000 0.922 36 R CB -0.195 30.340 30.300 0.393 0.000 1.023 36 R HN 0.977 nan 8.270 nan 0.000 0.458 37 H N 1.022 120.262 119.070 0.282 0.000 4.747 37 H HA -0.187 4.372 4.556 0.005 0.000 0.260 37 H C -1.125 174.401 175.328 0.331 0.000 0.537 37 H CA 0.861 57.059 56.048 0.249 0.000 0.689 37 H CB 0.174 30.051 29.762 0.192 0.000 0.913 37 H HN 0.780 nan 8.280 nan 0.000 0.306 38 E N 2.526 122.552 120.200 -0.290 0.000 2.529 38 E HA 0.027 4.380 4.350 0.005 0.000 0.259 38 E C 1.145 177.836 176.600 0.152 0.000 0.966 38 E CA 0.547 56.799 56.400 -0.247 0.000 0.937 38 E CB 1.030 30.536 29.700 -0.323 0.000 0.923 38 E HN 0.427 nan 8.360 nan 0.000 0.468 39 V N 4.408 124.465 119.914 0.237 0.000 2.324 39 V HA -0.180 3.943 4.120 0.005 0.000 0.250 39 V C 0.660 176.807 176.094 0.089 0.000 1.060 39 V CA 2.090 64.535 62.300 0.240 0.000 1.042 39 V CB 0.103 32.081 31.823 0.259 0.000 0.650 39 V HN 0.486 nan 8.190 nan 0.000 0.450 40 V N -3.408 116.548 119.914 0.069 0.000 3.087 40 V HA 0.511 4.634 4.120 0.005 0.000 0.306 40 V C -0.310 175.853 176.094 0.115 0.000 1.187 40 V CA -0.981 61.333 62.300 0.025 0.000 0.999 40 V CB 1.310 33.111 31.823 -0.037 0.000 1.049 40 V HN 0.369 nan 8.190 nan 0.000 0.431 41 H N 3.344 122.563 119.070 0.248 0.000 3.220 41 H HA 0.381 4.940 4.556 0.004 0.000 0.225 41 H C 0.078 175.455 175.328 0.083 0.000 1.869 41 H CA 0.205 56.323 56.048 0.116 0.000 1.428 41 H CB -0.098 29.740 29.762 0.126 0.000 1.792 41 H HN 0.688 nan 8.280 nan 0.000 0.595 42 N N 1.471 120.267 118.700 0.160 0.000 2.500 42 N HA 0.039 4.782 4.740 0.005 0.000 0.291 42 N C 0.693 176.255 175.510 0.085 0.000 1.092 42 N CA -0.446 52.691 53.050 0.146 0.000 0.890 42 N CB 1.293 39.902 38.487 0.205 0.000 1.466 42 N HN 0.381 nan 8.380 nan 0.000 0.507 43 R N 2.819 123.366 120.500 0.078 0.000 2.096 43 R HA -0.227 4.116 4.340 0.005 0.000 0.240 43 R C 1.474 177.817 176.300 0.072 0.000 1.139 43 R CA 1.757 57.882 56.100 0.041 0.000 0.952 43 R CB -0.328 30.004 30.300 0.053 0.000 0.854 43 R HN 0.704 nan 8.270 nan 0.000 0.436 44 Y N 0.748 121.062 120.300 0.024 0.000 2.128 44 Y HA -0.233 4.321 4.550 0.006 0.000 0.284 44 Y C 2.005 177.932 175.900 0.044 0.000 1.154 44 Y CA 1.849 59.969 58.100 0.033 0.000 1.149 44 Y CB -0.465 38.021 38.460 0.043 0.000 0.976 44 Y HN -0.127 nan 8.280 nan 0.000 0.505 45 V N -0.749 119.174 119.914 0.016 0.000 2.295 45 V HA -0.320 3.803 4.120 0.005 0.000 0.246 45 V C 2.398 178.438 176.094 -0.090 0.000 1.049 45 V CA 1.818 64.089 62.300 -0.049 0.000 1.024 45 V CB -0.973 30.923 31.823 0.122 0.000 0.648 45 V HN 0.371 nan 8.190 nan 0.000 0.447 46 V N 0.136 119.976 119.914 -0.123 0.000 2.295 46 V HA -0.257 3.866 4.120 0.005 0.000 0.246 46 V C 2.316 178.338 176.094 -0.119 0.000 1.049 46 V CA 2.243 64.378 62.300 -0.275 0.000 1.024 46 V CB -0.741 30.780 31.823 -0.502 0.000 0.648 46 V HN 0.535 nan 8.190 nan 0.000 0.447 47 D N -0.270 120.066 120.400 -0.106 0.000 2.123 47 D HA -0.163 4.480 4.640 0.005 0.000 0.196 47 D C 2.422 178.684 176.300 -0.063 0.000 0.992 47 D CA 1.827 55.793 54.000 -0.057 0.000 0.833 47 D CB -0.340 40.434 40.800 -0.044 0.000 0.954 47 D HN 0.410 nan 8.370 nan 0.000 0.455 48 S N -0.403 115.196 115.700 -0.168 0.000 2.356 48 S HA -0.072 4.401 4.470 0.005 0.000 0.223 48 S C 2.105 176.674 174.600 -0.051 0.000 1.032 48 S CA 0.641 58.733 58.200 -0.179 0.000 1.005 48 S CB -0.261 62.710 63.200 -0.382 0.000 0.867 48 S HN 0.186 nan 8.310 nan 0.000 0.449 49 L N 0.690 121.927 121.223 0.022 0.000 2.093 49 L HA -0.023 4.320 4.340 0.005 0.000 0.208 49 L C 2.842 179.780 176.870 0.115 0.000 1.085 49 L CA 1.415 56.318 54.840 0.106 0.000 0.755 49 L CB -0.440 41.774 42.059 0.258 0.000 0.904 49 L HN 0.311 nan 8.230 nan 0.000 0.435 50 R N 0.156 120.773 120.500 0.195 0.000 2.081 50 R HA -0.190 4.153 4.340 0.005 0.000 0.235 50 R C 2.361 178.683 176.300 0.037 0.000 1.131 50 R CA 1.225 57.412 56.100 0.145 0.000 0.960 50 R CB -0.131 30.279 30.300 0.183 0.000 0.856 50 R HN 0.177 nan 8.270 nan 0.000 0.436 51 E N 0.288 120.501 120.200 0.022 0.000 2.204 51 E HA -0.169 4.184 4.350 0.005 0.000 0.195 51 E C 1.296 177.891 176.600 -0.009 0.000 0.990 51 E CA 0.926 57.326 56.400 0.000 0.000 0.821 51 E CB 0.147 29.841 29.700 -0.009 0.000 0.750 51 E HN 0.189 nan 8.360 nan 0.000 0.477 52 R N -1.066 119.429 120.500 -0.010 0.000 2.299 52 R HA 0.058 4.401 4.340 0.005 0.000 0.197 52 R C 1.343 177.623 176.300 -0.034 0.000 0.971 52 R CA 0.778 56.867 56.100 -0.018 0.000 1.030 52 R CB 0.357 30.649 30.300 -0.013 0.000 0.932 52 R HN 0.315 nan 8.270 nan 0.000 0.477 53 G N -0.613 108.156 108.800 -0.051 0.000 2.205 53 G HA2 -0.194 3.769 3.960 0.005 0.000 0.180 53 G HA3 -0.194 3.769 3.960 0.005 0.000 0.180 53 G C 0.094 174.892 174.900 -0.169 0.000 1.004 53 G CA -0.091 44.955 45.100 -0.089 0.000 0.670 53 G HN 0.486 nan 8.290 nan 0.000 0.496 54 A N 0.412 123.119 122.820 -0.189 0.000 2.363 54 A HA 0.767 5.090 4.320 0.005 0.000 0.270 54 A C 0.168 177.449 177.584 -0.506 0.000 1.121 54 A CA -0.046 51.757 52.037 -0.390 0.000 0.800 54 A CB 0.331 19.072 19.000 -0.432 0.000 1.052 54 A HN 0.708 nan 8.150 nan 0.000 0.493 55 I N 2.424 122.593 120.570 -0.668 0.000 2.382 55 I HA 0.288 4.461 4.170 0.005 0.000 0.286 55 I C -1.216 174.597 176.117 -0.507 0.000 1.002 55 I CA -0.168 60.818 61.300 -0.523 0.000 1.135 55 I CB 1.209 38.809 38.000 -0.666 0.000 1.288 55 I HN 0.526 nan 8.210 nan 0.000 0.448 56 F N 7.465 127.395 119.950 -0.033 0.000 2.405 56 F HA 0.493 5.023 4.527 0.006 0.000 0.355 56 F C 0.243 176.082 175.800 0.065 0.000 1.121 56 F CA -0.781 57.236 58.000 0.027 0.000 1.112 56 F CB 0.923 39.923 39.000 -0.000 0.000 1.126 56 F HN 0.259 nan 8.300 nan 0.000 0.481 57 I N -1.016 119.706 120.570 0.253 0.000 3.002 57 I HA 0.578 4.751 4.170 0.005 0.000 0.310 57 I C 0.340 176.586 176.117 0.214 0.000 1.087 57 I CA -0.719 60.709 61.300 0.213 0.000 1.017 57 I CB 1.433 39.560 38.000 0.212 0.000 1.226 57 I HN 0.331 nan 8.210 nan 0.000 0.443 58 E N 0.593 120.895 120.200 0.171 0.000 2.290 58 E HA 0.183 4.536 4.350 0.005 0.000 0.197 58 E C -0.187 176.492 176.600 0.133 0.000 0.948 58 E CA 0.591 57.094 56.400 0.171 0.000 0.895 58 E CB 0.321 30.106 29.700 0.141 0.000 0.865 58 E HN 0.708 nan 8.360 nan 0.000 0.486 59 Q N 0.168 120.033 119.800 0.108 0.000 2.377 59 Q HA 0.329 4.673 4.340 0.005 0.000 0.271 59 Q C 0.651 176.696 176.000 0.075 0.000 1.077 59 Q CA -0.505 55.345 55.803 0.079 0.000 0.820 59 Q CB 2.099 30.869 28.738 0.054 0.000 1.347 59 Q HN -0.082 nan 8.270 nan 0.000 0.444 60 I N 0.705 121.314 120.570 0.064 0.000 2.423 60 I HA -0.277 3.896 4.170 0.005 0.000 0.254 60 I C 2.164 178.282 176.117 0.003 0.000 1.151 60 I CA 1.511 62.839 61.300 0.046 0.000 1.421 60 I CB -0.496 37.535 38.000 0.051 0.000 1.079 60 I HN 0.632 nan 8.210 nan 0.000 0.431 61 S N -0.193 115.512 115.700 0.008 0.000 2.547 61 S HA -0.100 4.373 4.470 0.005 0.000 0.235 61 S C 1.540 176.134 174.600 -0.010 0.000 0.980 61 S CA 0.734 58.931 58.200 -0.006 0.000 0.941 61 S CB -0.583 62.619 63.200 0.003 0.000 0.763 61 S HN 0.597 nan 8.310 nan 0.000 0.532 62 E N 0.544 120.746 120.200 0.004 0.000 2.474 62 E HA 0.159 4.512 4.350 0.005 0.000 0.194 62 E C -0.549 176.021 176.600 -0.050 0.000 1.041 62 E CA -0.036 56.375 56.400 0.019 0.000 0.874 62 E CB 0.505 30.252 29.700 0.079 0.000 0.914 62 E HN 0.354 nan 8.360 nan 0.000 0.498 63 V N 3.305 123.129 119.914 -0.150 0.000 2.407 63 V HA 0.208 4.331 4.120 0.005 0.000 0.278 63 V C -2.185 173.688 176.094 -0.369 0.000 1.037 63 V CA -1.964 60.077 62.300 -0.432 0.000 0.900 63 V CB 1.030 32.629 31.823 -0.373 0.000 0.983 63 V HN -0.029 nan 8.190 nan 0.000 0.459 64 P HA 0.220 nan 4.420 nan 0.000 0.272 64 P C -0.713 176.456 177.300 -0.219 0.000 1.230 64 P CA -0.453 62.495 63.100 -0.253 0.000 0.788 64 P CB 0.485 32.067 31.700 -0.197 0.000 0.949 65 D N 0.108 120.428 120.400 -0.134 0.000 2.399 65 D HA 0.351 4.994 4.640 0.005 0.000 0.241 65 D C 1.480 177.717 176.300 -0.106 0.000 1.133 65 D CA 1.545 55.479 54.000 -0.111 0.000 0.890 65 D CB -0.071 40.684 40.800 -0.076 0.000 1.201 65 D HN 0.631 nan 8.370 nan 0.000 0.432 66 G N 0.520 109.256 108.800 -0.106 0.000 2.184 66 G HA2 -0.202 3.761 3.960 0.005 0.000 0.264 66 G HA3 -0.202 3.761 3.960 0.005 0.000 0.264 66 G C 0.541 175.375 174.900 -0.109 0.000 0.975 66 G CA 0.340 45.382 45.100 -0.097 0.000 0.642 66 G HN 0.809 nan 8.290 nan 0.000 0.536 67 A N -0.599 122.139 122.820 -0.137 0.000 2.296 67 A HA 0.751 5.074 4.320 0.005 0.000 0.264 67 A C 0.100 177.609 177.584 -0.125 0.000 1.097 67 A CA 0.001 51.969 52.037 -0.115 0.000 0.811 67 A CB 0.435 19.284 19.000 -0.251 0.000 1.072 67 A HN 0.727 nan 8.150 nan 0.000 0.495 68 I N 0.370 120.912 120.570 -0.048 0.000 2.336 68 I HA 0.414 4.587 4.170 0.005 0.000 0.292 68 I C -0.382 175.739 176.117 0.006 0.000 0.991 68 I CA -0.008 61.238 61.300 -0.089 0.000 1.227 68 I CB 1.272 39.224 38.000 -0.081 0.000 1.366 68 I HN 0.504 nan 8.210 nan 0.000 0.466 69 L N 8.200 129.366 121.223 -0.094 0.000 2.365 69 L HA 0.700 5.043 4.340 0.005 0.000 0.273 69 L C -1.042 175.735 176.870 -0.154 0.000 1.000 69 L CA -0.170 54.626 54.840 -0.072 0.000 0.819 69 L CB 1.321 43.304 42.059 -0.125 0.000 1.284 69 L HN 0.420 nan 8.230 nan 0.000 0.418 70 I N 4.661 125.196 120.570 -0.058 0.000 2.465 70 I HA 0.357 4.530 4.170 0.005 0.000 0.291 70 I C -0.809 175.338 176.117 0.051 0.000 1.014 70 I CA -0.462 60.810 61.300 -0.046 0.000 1.093 70 I CB 1.617 39.662 38.000 0.075 0.000 1.267 70 I HN 0.472 nan 8.210 nan 0.000 0.431 71 F N 3.564 123.581 119.950 0.112 0.000 2.412 71 F HA 0.216 4.746 4.527 0.005 0.000 0.348 71 F C 1.345 177.214 175.800 0.114 0.000 1.102 71 F CA -0.662 57.404 58.000 0.111 0.000 1.196 71 F CB 1.382 40.432 39.000 0.085 0.000 1.144 71 F HN 0.529 nan 8.300 nan 0.000 0.541 72 S N 2.275 118.189 115.700 0.356 0.000 2.596 72 S HA 0.245 4.718 4.470 0.005 0.000 0.260 72 S C 1.112 175.756 174.600 0.074 0.000 1.336 72 S CA -0.353 57.992 58.200 0.241 0.000 0.993 72 S CB 1.276 64.717 63.200 0.403 0.000 0.923 72 S HN 0.792 nan 8.310 nan 0.000 0.567 73 A N 0.346 123.074 122.820 -0.153 0.000 2.070 73 A HA -0.057 4.266 4.320 0.005 0.000 0.220 73 A C 1.684 179.076 177.584 -0.320 0.000 1.159 73 A CA 1.701 53.574 52.037 -0.274 0.000 0.656 73 A CB -1.328 17.450 19.000 -0.370 0.000 0.800 73 A HN 0.994 nan 8.150 nan 0.000 0.453 74 H N -0.841 118.239 119.070 0.016 0.000 2.529 74 H HA 0.393 4.952 4.556 0.005 0.000 0.277 74 H C 1.331 176.680 175.328 0.034 0.000 0.999 74 H CA 0.371 56.436 56.048 0.028 0.000 1.256 74 H CB -0.185 29.590 29.762 0.020 0.000 1.402 74 H HN 0.741 nan 8.280 nan 0.000 0.566 75 G N -0.081 108.780 108.800 0.101 0.000 2.707 75 G HA2 0.005 3.968 3.960 0.005 0.000 0.686 75 G HA3 0.005 3.968 3.960 0.005 0.000 0.686 75 G C -0.615 174.330 174.900 0.076 0.000 1.315 75 G CA -0.504 44.655 45.100 0.098 0.000 0.832 75 G HN 0.765 nan 8.290 nan 0.000 0.573 76 V N -2.309 117.598 119.914 -0.012 0.000 3.078 76 V HA 0.976 5.099 4.120 0.005 0.000 0.311 76 V C 0.694 176.685 176.094 -0.172 0.000 1.138 76 V CA 0.191 62.377 62.300 -0.189 0.000 1.007 76 V CB 1.408 32.881 31.823 -0.583 0.000 1.045 76 V HN 2.527 nan 8.190 nan 0.000 0.432 77 S N 1.482 117.075 115.700 -0.178 0.000 2.608 77 S HA 0.217 4.690 4.470 0.005 0.000 0.261 77 S C 0.773 175.270 174.600 -0.172 0.000 1.314 77 S CA -0.195 57.902 58.200 -0.173 0.000 0.992 77 S CB 0.879 64.005 63.200 -0.123 0.000 0.935 77 S HN 0.827 nan 8.310 nan 0.000 0.564 78 Q N 0.532 120.247 119.800 -0.141 0.000 2.167 78 Q HA -0.042 4.301 4.340 0.005 0.000 0.202 78 Q C 2.523 178.473 176.000 -0.083 0.000 0.970 78 Q CA 1.633 57.373 55.803 -0.104 0.000 0.855 78 Q CB -1.100 27.584 28.738 -0.090 0.000 0.911 78 Q HN 0.906 nan 8.270 nan 0.000 0.438 79 A N 0.290 123.063 122.820 -0.078 0.000 1.877 79 A HA -0.131 4.192 4.320 0.005 0.000 0.216 79 A C 2.423 179.974 177.584 -0.055 0.000 1.186 79 A CA 1.566 53.570 52.037 -0.056 0.000 0.620 79 A CB -0.675 18.297 19.000 -0.048 0.000 0.822 79 A HN 0.207 nan 8.150 nan 0.000 0.443 80 V N -0.039 119.823 119.914 -0.087 0.000 2.358 80 V HA -0.237 3.886 4.120 0.005 0.000 0.246 80 V C 2.660 178.706 176.094 -0.080 0.000 1.047 80 V CA 2.261 64.506 62.300 -0.092 0.000 1.035 80 V CB -0.783 30.942 31.823 -0.164 0.000 0.658 80 V HN 0.670 nan 8.190 nan 0.000 0.452 81 R N 0.255 120.667 120.500 -0.146 0.000 2.081 81 R HA -0.158 4.185 4.340 0.005 0.000 0.235 81 R C 2.158 178.496 176.300 0.064 0.000 1.131 81 R CA 1.788 57.872 56.100 -0.027 0.000 0.960 81 R CB -0.214 30.049 30.300 -0.063 0.000 0.856 81 R HN 0.526 nan 8.270 nan 0.000 0.436 82 N N 0.657 119.362 118.700 0.008 0.000 2.216 82 N HA -0.172 4.571 4.740 0.005 0.000 0.183 82 N C 1.493 177.012 175.510 0.016 0.000 1.017 82 N CA 1.047 54.103 53.050 0.010 0.000 0.861 82 N CB -0.139 38.341 38.487 -0.011 0.000 0.986 82 N HN 0.422 nan 8.380 nan 0.000 0.428 83 E N 0.831 121.040 120.200 0.016 0.000 2.077 83 E HA -0.100 4.253 4.350 0.005 0.000 0.193 83 E C 1.740 178.358 176.600 0.031 0.000 0.989 83 E CA 0.997 57.407 56.400 0.016 0.000 0.800 83 E CB 0.047 29.756 29.700 0.014 0.000 0.746 83 E HN 0.308 nan 8.360 nan 0.000 0.452 84 A N 1.128 123.994 122.820 0.078 0.000 1.930 84 A HA -0.165 4.158 4.320 0.005 0.000 0.217 84 A C 1.986 179.587 177.584 0.029 0.000 1.175 84 A CA 1.379 53.467 52.037 0.084 0.000 0.627 84 A CB -0.249 18.887 19.000 0.228 0.000 0.815 84 A HN 0.116 nan 8.150 nan 0.000 0.443 85 K N 0.414 120.838 120.400 0.039 0.000 2.097 85 K HA -0.110 4.213 4.320 0.005 0.000 0.205 85 K C 2.288 178.880 176.600 -0.014 0.000 1.050 85 K CA 1.573 57.863 56.287 0.005 0.000 0.938 85 K CB -0.205 32.304 32.500 0.014 0.000 0.718 85 K HN 0.651 nan 8.250 nan 0.000 0.442 86 S N 0.528 116.223 115.700 -0.008 0.000 2.481 86 S HA -0.004 4.469 4.470 0.005 0.000 0.231 86 S C 0.983 175.568 174.600 -0.025 0.000 0.996 86 S CA 0.217 58.407 58.200 -0.016 0.000 0.942 86 S CB -0.013 63.179 63.200 -0.013 0.000 0.768 86 S HN 0.049 nan 8.310 nan 0.000 0.520 87 R N 1.747 122.230 120.500 -0.028 0.000 2.543 87 R HA 0.324 4.667 4.340 0.005 0.000 0.268 87 R C -0.727 175.538 176.300 -0.059 0.000 1.067 87 R CA -0.572 55.502 56.100 -0.043 0.000 1.142 87 R CB 0.033 30.305 30.300 -0.046 0.000 1.110 87 R HN 0.202 nan 8.270 nan 0.000 0.549 88 D N 2.083 122.442 120.400 -0.068 0.000 2.558 88 D HA 0.222 4.865 4.640 0.005 0.000 0.221 88 D C -0.763 175.475 176.300 -0.104 0.000 1.143 88 D CA 0.032 53.985 54.000 -0.078 0.000 1.010 88 D CB -0.563 40.196 40.800 -0.068 0.000 1.068 88 D HN 0.222 nan 8.370 nan 0.000 0.511 89 L N 1.093 122.244 121.223 -0.120 0.000 2.422 89 L HA 0.403 4.746 4.340 0.005 0.000 0.264 89 L C 0.147 176.892 176.870 -0.209 0.000 0.984 89 L CA -0.956 53.789 54.840 -0.160 0.000 0.819 89 L CB 2.432 44.399 42.059 -0.153 0.000 1.330 89 L HN -0.128 nan 8.230 nan 0.000 0.410 90 T N 2.105 116.498 114.554 -0.268 0.000 2.743 90 T HA 0.467 4.820 4.350 0.005 0.000 0.293 90 T C -0.134 174.255 174.700 -0.518 0.000 0.945 90 T CA -0.289 61.573 62.100 -0.397 0.000 1.030 90 T CB 1.153 69.756 68.868 -0.441 0.000 0.912 90 T HN 0.199 nan 8.240 nan 0.000 0.483 91 V N 4.641 124.198 119.914 -0.595 0.000 2.513 91 V HA 0.607 4.730 4.120 0.005 0.000 0.299 91 V C -0.821 174.815 176.094 -0.763 0.000 1.035 91 V CA -0.885 61.037 62.300 -0.631 0.000 0.889 91 V CB 1.310 32.820 31.823 -0.520 0.000 0.988 91 V HN 0.722 nan 8.190 nan 0.000 0.440 92 F N 1.801 121.582 119.950 -0.282 0.000 2.529 92 F HA 0.478 5.008 4.527 0.005 0.000 0.320 92 F C -0.065 175.615 175.800 -0.200 0.000 1.118 92 F CA -1.063 56.839 58.000 -0.164 0.000 0.915 92 F CB 1.736 40.687 39.000 -0.082 0.000 1.161 92 F HN 0.418 nan 8.300 nan 0.000 0.445 93 D N 2.316 122.777 120.400 0.102 0.000 2.373 93 D HA 0.481 5.124 4.640 0.005 0.000 0.227 93 D C 0.241 176.619 176.300 0.129 0.000 1.091 93 D CA -0.079 54.010 54.000 0.147 0.000 0.840 93 D CB 1.676 42.603 40.800 0.212 0.000 1.060 93 D HN 0.618 nan 8.370 nan 0.000 0.502 94 A N 3.228 126.127 122.820 0.131 0.000 2.379 94 A HA 0.154 4.477 4.320 0.005 0.000 0.236 94 A C 0.909 178.505 177.584 0.020 0.000 1.272 94 A CA -0.226 51.849 52.037 0.063 0.000 0.886 94 A CB -0.252 18.783 19.000 0.059 0.000 0.962 94 A HN 0.484 nan 8.150 nan 0.000 0.504 95 T N 0.742 115.324 114.554 0.046 0.000 2.905 95 T HA 0.065 4.418 4.350 0.005 0.000 0.299 95 T C 0.507 175.138 174.700 -0.115 0.000 1.024 95 T CA 0.253 62.332 62.100 -0.034 0.000 1.151 95 T CB -0.035 68.809 68.868 -0.039 0.000 0.987 95 T HN 0.466 nan 8.240 nan 0.000 0.535 96 C N 6.663 125.874 119.300 -0.148 0.000 2.642 96 C HA 0.154 4.617 4.460 0.005 0.000 0.420 96 C C -0.696 174.129 174.990 -0.274 0.000 1.349 96 C CA -1.680 57.227 59.018 -0.185 0.000 1.821 96 C CB 0.011 27.689 27.740 -0.105 0.000 2.637 96 C HN 0.710 nan 8.230 nan 0.000 0.605 97 P HA -0.131 nan 4.420 nan 0.000 0.217 97 P C 1.278 178.414 177.300 -0.274 0.000 1.148 97 P CA 1.665 64.478 63.100 -0.478 0.000 0.828 97 P CB -0.018 31.117 31.700 -0.943 0.000 0.783 98 L N -2.147 118.970 121.223 -0.178 0.000 2.376 98 L HA -0.061 4.282 4.340 0.005 0.000 0.219 98 L C 2.128 178.958 176.870 -0.067 0.000 1.133 98 L CA 0.738 55.561 54.840 -0.029 0.000 0.816 98 L CB -0.589 41.541 42.059 0.118 0.000 0.933 98 L HN -0.098 nan 8.230 nan 0.000 0.449 99 V N -0.889 118.941 119.914 -0.139 0.000 2.500 99 V HA -0.160 3.963 4.120 0.005 0.000 0.243 99 V C 2.486 178.358 176.094 -0.369 0.000 1.039 99 V CA 1.805 63.984 62.300 -0.202 0.000 1.053 99 V CB -0.078 31.610 31.823 -0.225 0.000 0.695 99 V HN 0.385 nan 8.190 nan 0.000 0.463 100 T N -0.057 114.281 114.554 -0.360 0.000 2.759 100 T HA -0.268 4.085 4.350 0.005 0.000 0.269 100 T C 1.925 176.552 174.700 -0.122 0.000 1.042 100 T CA 1.913 63.828 62.100 -0.308 0.000 1.140 100 T CB -0.221 68.534 68.868 -0.188 0.000 0.864 100 T HN 0.442 nan 8.240 nan 0.000 0.455 101 K N 0.849 121.192 120.400 -0.096 0.000 2.044 101 K HA -0.136 4.187 4.320 0.005 0.000 0.210 101 K C 2.144 178.744 176.600 -0.000 0.000 1.049 101 K CA 1.452 57.717 56.287 -0.036 0.000 0.927 101 K CB -0.323 32.162 32.500 -0.026 0.000 0.713 101 K HN 0.201 nan 8.250 nan 0.000 0.443 102 V N 0.889 120.808 119.914 0.009 0.000 2.358 102 V HA -0.211 3.912 4.120 0.005 0.000 0.246 102 V C 2.159 178.336 176.094 0.138 0.000 1.047 102 V CA 1.925 64.260 62.300 0.058 0.000 1.035 102 V CB -0.824 31.043 31.823 0.073 0.000 0.658 102 V HN 0.390 nan 8.190 nan 0.000 0.452 103 H N -0.022 119.038 119.070 -0.017 0.000 2.319 103 H HA -0.168 4.391 4.556 0.005 0.000 0.297 103 H C 2.307 177.622 175.328 -0.021 0.000 1.097 103 H CA 2.053 58.090 56.048 -0.018 0.000 1.285 103 H CB -0.531 29.216 29.762 -0.024 0.000 1.368 103 H HN 0.340 nan 8.280 nan 0.000 0.495 104 M N -0.142 119.527 119.600 0.114 0.000 2.159 104 M HA -0.144 4.339 4.480 0.005 0.000 0.263 104 M C 2.016 178.326 176.300 0.015 0.000 1.063 104 M CA 1.350 56.675 55.300 0.042 0.000 1.110 104 M CB -0.019 32.594 32.600 0.021 0.000 1.374 104 M HN 0.155 nan 8.290 nan 0.000 0.411 105 E N 0.100 120.310 120.200 0.017 0.000 2.106 105 E HA -0.106 4.247 4.350 0.005 0.000 0.192 105 E C 2.245 178.850 176.600 0.009 0.000 0.984 105 E CA 1.145 57.544 56.400 -0.001 0.000 0.806 105 E CB -0.474 29.215 29.700 -0.018 0.000 0.750 105 E HN 0.341 nan 8.360 nan 0.000 0.458 106 V N 1.570 121.501 119.914 0.028 0.000 2.358 106 V HA -0.216 3.907 4.120 0.005 0.000 0.246 106 V C 2.434 178.531 176.094 0.004 0.000 1.047 106 V CA 1.701 64.035 62.300 0.056 0.000 1.035 106 V CB -0.852 31.002 31.823 0.051 0.000 0.658 106 V HN 0.234 nan 8.190 nan 0.000 0.452 107 A N 0.207 123.003 122.820 -0.039 0.000 1.908 107 A HA -0.278 4.045 4.320 0.005 0.000 0.218 107 A C 2.391 179.910 177.584 -0.108 0.000 1.181 107 A CA 2.190 54.169 52.037 -0.096 0.000 0.627 107 A CB -0.575 18.387 19.000 -0.063 0.000 0.818 107 A HN 0.518 nan 8.150 nan 0.000 0.445 108 R N -0.360 120.104 120.500 -0.060 0.000 2.073 108 R HA -0.087 4.256 4.340 0.005 0.000 0.234 108 R C 2.270 178.534 176.300 -0.060 0.000 1.134 108 R CA 1.560 57.628 56.100 -0.053 0.000 0.952 108 R CB -0.447 29.835 30.300 -0.030 0.000 0.850 108 R HN 0.412 nan 8.270 nan 0.000 0.433 109 A N -0.132 122.670 122.820 -0.029 0.000 1.902 109 A HA -0.165 4.158 4.320 0.005 0.000 0.217 109 A C 2.203 179.737 177.584 -0.082 0.000 1.181 109 A CA 1.852 53.902 52.037 0.022 0.000 0.623 109 A CB -0.840 18.247 19.000 0.146 0.000 0.818 109 A HN 0.480 nan 8.150 nan 0.000 0.443 110 S N -0.626 114.853 115.700 -0.368 0.000 2.368 110 S HA -0.188 4.285 4.470 0.005 0.000 0.225 110 S C 2.192 176.546 174.600 -0.410 0.000 1.030 110 S CA 1.429 59.098 58.200 -0.885 0.000 0.999 110 S CB -0.354 62.225 63.200 -1.035 0.000 0.844 110 S HN 0.616 nan 8.310 nan 0.000 0.459 111 R N 0.272 120.625 120.500 -0.246 0.000 2.096 111 R HA 0.030 4.373 4.340 0.005 0.000 0.235 111 R C 2.380 178.619 176.300 -0.102 0.000 1.127 111 R CA 1.333 57.343 56.100 -0.149 0.000 0.968 111 R CB -0.250 29.988 30.300 -0.104 0.000 0.861 111 R HN 0.386 nan 8.270 nan 0.000 0.440 112 R N -0.426 120.025 120.500 -0.081 0.000 2.299 112 R HA 0.043 4.386 4.340 0.005 0.000 0.197 112 R C 1.031 177.320 176.300 -0.019 0.000 0.971 112 R CA 0.536 56.614 56.100 -0.037 0.000 1.030 112 R CB 0.306 30.596 30.300 -0.017 0.000 0.932 112 R HN 0.399 nan 8.270 nan 0.000 0.477 113 G N 1.606 110.384 108.800 -0.036 0.000 2.168 113 G HA2 -0.313 3.650 3.960 0.005 0.000 0.257 113 G HA3 -0.313 3.650 3.960 0.005 0.000 0.257 113 G C -0.338 174.617 174.900 0.092 0.000 0.997 113 G CA 0.208 45.319 45.100 0.019 0.000 0.708 113 G HN 0.405 nan 8.290 nan 0.000 0.520 114 E N 0.498 120.762 120.200 0.107 0.000 2.216 114 E HA 0.404 4.757 4.350 0.005 0.000 0.279 114 E C 0.216 176.931 176.600 0.192 0.000 0.997 114 E CA -0.607 55.863 56.400 0.116 0.000 0.817 114 E CB 1.077 30.820 29.700 0.071 0.000 1.096 114 E HN 0.556 nan 8.360 nan 0.000 0.393 115 E N 1.115 121.380 120.200 0.108 0.000 2.398 115 E HA 0.167 4.520 4.350 0.005 0.000 0.263 115 E C -0.675 175.922 176.600 -0.004 0.000 1.046 115 E CA 0.231 56.643 56.400 0.020 0.000 0.908 115 E CB 0.933 30.689 29.700 0.092 0.000 0.963 115 E HN 0.219 nan 8.360 nan 0.000 0.431 116 S N 1.411 117.030 115.700 -0.135 0.000 2.570 116 S HA 0.549 5.022 4.470 0.005 0.000 0.286 116 S C -0.603 173.969 174.600 -0.048 0.000 1.099 116 S CA -0.675 57.491 58.200 -0.057 0.000 0.913 116 S CB 0.975 64.164 63.200 -0.018 0.000 1.085 116 S HN 0.310 nan 8.310 nan 0.000 0.480 117 I N 2.508 123.103 120.570 0.042 0.000 2.436 117 I HA 0.421 4.594 4.170 0.005 0.000 0.289 117 I C -1.239 174.930 176.117 0.087 0.000 1.010 117 I CA -0.771 60.572 61.300 0.072 0.000 1.098 117 I CB 1.707 39.740 38.000 0.056 0.000 1.266 117 I HN 0.355 nan 8.210 nan 0.000 0.434 118 L N 7.955 129.204 121.223 0.043 0.000 2.307 118 L HA 0.593 4.936 4.340 0.005 0.000 0.284 118 L C -0.927 175.952 176.870 0.015 0.000 1.023 118 L CA -0.174 54.691 54.840 0.042 0.000 0.810 118 L CB 1.277 43.340 42.059 0.008 0.000 1.231 118 L HN 0.341 nan 8.230 nan 0.000 0.423 119 I N 5.368 125.948 120.570 0.016 0.000 2.304 119 I HA 0.808 4.981 4.170 0.005 0.000 0.291 119 I C 0.693 176.744 176.117 -0.110 0.000 1.018 119 I CA 0.092 61.357 61.300 -0.057 0.000 1.260 119 I CB 0.830 38.796 38.000 -0.056 0.000 1.390 119 I HN 0.741 nan 8.210 nan 0.000 0.475 120 G N 4.547 113.238 108.800 -0.183 0.000 2.430 120 G HA2 0.327 4.290 3.960 0.005 0.000 0.300 120 G HA3 0.327 4.290 3.960 0.005 0.000 0.300 120 G C -1.605 173.103 174.900 -0.319 0.000 1.330 120 G CA -0.742 44.195 45.100 -0.271 0.000 0.813 120 G HN 0.393 nan 8.290 nan 0.000 0.487 121 H N 0.450 119.515 119.070 -0.008 0.000 2.519 121 H HA 0.615 5.174 4.556 0.004 0.000 0.316 121 H C 0.842 176.199 175.328 0.048 0.000 1.065 121 H CA 0.211 56.270 56.048 0.017 0.000 1.264 121 H CB 1.287 31.064 29.762 0.025 0.000 1.413 121 H HN 0.805 nan 8.280 nan 0.000 0.465 122 A N 1.953 124.857 122.820 0.140 0.000 2.561 122 A HA 0.347 4.670 4.320 0.005 0.000 0.234 122 A C 1.516 179.159 177.584 0.099 0.000 1.055 122 A CA 0.936 53.028 52.037 0.092 0.000 0.756 122 A CB -0.397 18.640 19.000 0.061 0.000 0.986 122 A HN 1.052 nan 8.150 nan 0.000 0.505 123 G N 0.221 109.064 108.800 0.072 0.000 2.253 123 G HA2 -0.253 3.710 3.960 0.005 0.000 0.251 123 G HA3 -0.253 3.710 3.960 0.005 0.000 0.251 123 G C 0.434 175.360 174.900 0.044 0.000 0.998 123 G CA 0.523 45.650 45.100 0.045 0.000 0.621 123 G HN 1.380 nan 8.290 nan 0.000 0.524 124 H N 3.230 122.312 119.070 0.020 0.000 2.764 124 H HA 0.238 4.797 4.556 0.005 0.000 0.341 124 H C -0.528 174.784 175.328 -0.026 0.000 1.072 124 H CA -0.548 55.508 56.048 0.013 0.000 1.444 124 H CB 1.697 31.505 29.762 0.076 0.000 1.458 124 H HN 0.168 nan 8.280 nan 0.000 0.572 125 P HA -0.199 nan 4.420 nan 0.000 0.217 125 P C 1.216 178.575 177.300 0.099 0.000 1.148 125 P CA 1.351 64.328 63.100 -0.206 0.000 0.828 125 P CB 0.285 31.590 31.700 -0.658 0.000 0.783 126 E N -0.029 120.436 120.200 0.441 0.000 2.106 126 E HA -0.101 4.252 4.350 0.005 0.000 0.192 126 E C 1.976 178.696 176.600 0.199 0.000 0.984 126 E CA 0.842 57.436 56.400 0.323 0.000 0.806 126 E CB -0.219 29.650 29.700 0.280 0.000 0.750 126 E HN -0.028 nan 8.360 nan 0.000 0.458 127 V N 1.500 121.526 119.914 0.185 0.000 2.358 127 V HA -0.240 3.883 4.120 0.005 0.000 0.246 127 V C 2.074 178.198 176.094 0.050 0.000 1.047 127 V CA 2.114 64.468 62.300 0.090 0.000 1.035 127 V CB -0.487 31.388 31.823 0.087 0.000 0.658 127 V HN 0.294 nan 8.190 nan 0.000 0.452 128 E N 0.312 120.540 120.200 0.046 0.000 2.077 128 E HA -0.163 4.190 4.350 0.005 0.000 0.193 128 E C 2.309 178.892 176.600 -0.029 0.000 0.989 128 E CA 1.299 57.698 56.400 -0.002 0.000 0.800 128 E CB -0.456 29.233 29.700 -0.019 0.000 0.746 128 E HN 0.653 nan 8.360 nan 0.000 0.452 129 G N 0.481 109.280 108.800 -0.003 0.000 2.403 129 G HA2 -0.211 3.752 3.960 0.005 0.000 0.216 129 G HA3 -0.211 3.752 3.960 0.005 0.000 0.216 129 G C 1.628 176.401 174.900 -0.213 0.000 1.154 129 G CA 1.105 46.176 45.100 -0.048 0.000 0.784 129 G HN 0.163 nan 8.290 nan 0.000 0.538 130 T N 1.241 115.748 114.554 -0.079 0.000 2.770 130 T HA -0.015 4.338 4.350 0.005 0.000 0.263 130 T C 2.518 177.140 174.700 -0.129 0.000 1.039 130 T CA 1.041 63.053 62.100 -0.147 0.000 1.142 130 T CB -0.189 68.724 68.868 0.075 0.000 0.868 130 T HN 0.141 nan 8.240 nan 0.000 0.435 131 M N 0.956 120.515 119.600 -0.069 0.000 2.296 131 M HA 0.025 4.508 4.480 0.005 0.000 0.265 131 M C 2.418 178.681 176.300 -0.062 0.000 1.064 131 M CA 1.149 56.413 55.300 -0.061 0.000 1.109 131 M CB -0.400 32.166 32.600 -0.057 0.000 1.396 131 M HN 0.321 nan 8.290 nan 0.000 0.430 132 G N -0.477 108.263 108.800 -0.099 0.000 2.882 132 G HA2 -0.103 3.860 3.960 0.005 0.000 0.206 132 G HA3 -0.103 3.860 3.960 0.005 0.000 0.206 132 G C 1.297 176.119 174.900 -0.131 0.000 1.155 132 G CA 0.192 45.230 45.100 -0.103 0.000 0.800 132 G HN 0.362 nan 8.290 nan 0.000 0.524 133 Q N -0.870 118.838 119.800 -0.153 0.000 2.384 133 Q HA 0.126 4.469 4.340 0.005 0.000 0.207 133 Q C -0.380 175.574 176.000 -0.077 0.000 0.904 133 Q CA -0.235 55.472 55.803 -0.160 0.000 0.933 133 Q CB 0.408 29.006 28.738 -0.234 0.000 1.077 133 Q HN 0.615 nan 8.270 nan 0.000 0.522 134 Y N 1.318 121.538 120.300 -0.133 0.000 2.326 134 Y HA 0.113 4.666 4.550 0.005 0.000 0.337 134 Y C 0.904 176.741 175.900 -0.104 0.000 1.023 134 Y CA -0.010 58.021 58.100 -0.114 0.000 1.143 134 Y CB 0.976 39.358 38.460 -0.129 0.000 1.183 134 Y HN -0.007 nan 8.280 nan 0.000 0.485 135 S N 1.536 117.128 115.700 -0.180 0.000 2.728 135 S HA 0.111 4.584 4.470 0.005 0.000 0.257 135 S C 0.007 174.560 174.600 -0.079 0.000 1.060 135 S CA -0.573 57.584 58.200 -0.073 0.000 1.126 135 S CB -0.428 62.715 63.200 -0.094 0.000 1.099 135 S HN 0.741 nan 8.310 nan 0.000 0.617 136 N N 3.137 121.706 118.700 -0.218 0.000 2.416 136 N HA 0.216 4.959 4.740 0.005 0.000 0.265 136 N C -1.995 173.555 175.510 0.066 0.000 1.195 136 N CA -1.477 51.507 53.050 -0.110 0.000 0.943 136 N CB 1.035 39.395 38.487 -0.212 0.000 1.115 136 N HN 0.045 nan 8.380 nan 0.000 0.481 137 P HA -0.137 nan 4.420 nan 0.000 0.220 137 P C 0.160 177.494 177.300 0.056 0.000 1.148 137 P CA 1.127 64.255 63.100 0.047 0.000 0.803 137 P CB 0.230 31.941 31.700 0.019 0.000 0.782 138 E N -0.764 119.466 120.200 0.051 0.000 2.347 138 E HA 0.019 4.372 4.350 0.005 0.000 0.196 138 E C 1.536 178.185 176.600 0.081 0.000 1.008 138 E CA 0.607 57.037 56.400 0.051 0.000 0.852 138 E CB -0.246 29.472 29.700 0.031 0.000 0.783 138 E HN 0.278 nan 8.360 nan 0.000 0.505 139 G N 0.641 109.526 108.800 0.141 0.000 3.227 139 G HA2 0.565 4.528 3.960 0.005 0.000 0.171 139 G HA3 0.565 4.528 3.960 0.005 0.000 0.171 139 G C -0.067 174.873 174.900 0.066 0.000 1.463 139 G CA 0.125 45.336 45.100 0.185 0.000 1.016 139 G HN 0.277 nan 8.290 nan 0.000 0.594 140 G N -1.713 106.980 108.800 -0.179 0.000 2.442 140 G HA2 0.525 4.488 3.960 0.005 0.000 0.296 140 G HA3 0.525 4.488 3.960 0.005 0.000 0.296 140 G C -1.748 172.348 174.900 -1.341 0.000 1.564 140 G CA -0.519 44.184 45.100 -0.662 0.000 0.828 140 G HN 0.724 nan 8.290 nan 0.000 0.571 141 M N 1.565 120.319 119.600 -1.411 0.000 2.106 141 M HA 0.730 5.213 4.480 0.005 0.000 0.288 141 M C -2.032 173.711 176.300 -0.929 0.000 0.941 141 M CA -0.841 53.798 55.300 -1.100 0.000 0.934 141 M CB 0.988 33.117 32.600 -0.785 0.000 1.551 141 M HN 0.490 nan 8.290 nan 0.000 0.437 142 Y N 3.959 124.133 120.300 -0.210 0.000 2.468 142 Y HA 0.753 5.306 4.550 0.005 0.000 0.342 142 Y C -1.017 174.827 175.900 -0.093 0.000 1.021 142 Y CA -1.179 56.844 58.100 -0.129 0.000 1.079 142 Y CB 1.609 40.000 38.460 -0.115 0.000 1.226 142 Y HN 0.634 nan 8.280 nan 0.000 0.460 143 L N 4.162 125.435 121.223 0.084 0.000 2.322 143 L HA 0.847 5.190 4.340 0.005 0.000 0.281 143 L C -0.978 175.905 176.870 0.022 0.000 1.014 143 L CA -0.805 54.052 54.840 0.029 0.000 0.815 143 L CB 1.471 43.536 42.059 0.009 0.000 1.247 143 L HN 0.505 nan 8.230 nan 0.000 0.421 144 V N 1.422 121.328 119.914 -0.013 0.000 2.709 144 V HA 0.643 4.766 4.120 0.005 0.000 0.308 144 V C 0.018 176.065 176.094 -0.079 0.000 1.062 144 V CA -0.397 61.876 62.300 -0.044 0.000 0.901 144 V CB 1.692 33.475 31.823 -0.066 0.000 1.003 144 V HN 0.882 nan 8.190 nan 0.000 0.425 145 E N 2.172 122.327 120.200 -0.076 0.000 2.465 145 E HA 0.250 4.603 4.350 0.005 0.000 0.209 145 E C 0.547 177.092 176.600 -0.093 0.000 0.951 145 E CA 0.766 57.113 56.400 -0.089 0.000 0.997 145 E CB 1.137 30.835 29.700 -0.003 0.000 1.025 145 E HN 0.953 nan 8.360 nan 0.000 0.500 146 S N -0.855 114.776 115.700 -0.114 0.000 2.671 146 S HA 0.317 4.790 4.470 0.005 0.000 0.277 146 S C -2.588 171.851 174.600 -0.267 0.000 1.165 146 S CA -1.239 56.874 58.200 -0.144 0.000 0.822 146 S CB 1.874 65.022 63.200 -0.087 0.000 1.150 146 S HN -0.327 nan 8.310 nan 0.000 0.479 147 P HA -0.022 nan 4.420 nan 0.000 0.217 147 P C 0.742 177.469 177.300 -0.954 0.000 1.150 147 P CA 1.132 63.794 63.100 -0.730 0.000 0.832 147 P CB -0.051 31.332 31.700 -0.527 0.000 0.787 148 D N -0.463 119.695 120.400 -0.402 0.000 2.123 148 D HA -0.169 4.474 4.640 0.005 0.000 0.196 148 D C 1.377 177.616 176.300 -0.101 0.000 0.992 148 D CA 1.193 55.125 54.000 -0.112 0.000 0.833 148 D CB -0.492 40.327 40.800 0.032 0.000 0.954 148 D HN 0.181 nan 8.370 nan 0.000 0.455 149 D N 0.232 120.548 120.400 -0.140 0.000 2.178 149 D HA -0.096 4.548 4.640 0.005 0.000 0.201 149 D C 2.302 178.546 176.300 -0.094 0.000 0.980 149 D CA 0.313 54.265 54.000 -0.080 0.000 0.842 149 D CB -0.081 40.675 40.800 -0.073 0.000 0.948 149 D HN 0.103 nan 8.370 nan 0.000 0.472 150 V N 0.037 119.804 119.914 -0.244 0.000 2.358 150 V HA -0.197 3.926 4.120 0.005 0.000 0.246 150 V C 2.137 178.215 176.094 -0.026 0.000 1.047 150 V CA 1.238 63.413 62.300 -0.209 0.000 1.035 150 V CB -0.761 30.765 31.823 -0.495 0.000 0.658 150 V HN 0.331 nan 8.190 nan 0.000 0.452 151 W N 1.242 122.511 121.300 -0.051 0.000 2.387 151 W HA -0.173 4.490 4.660 0.005 0.000 0.272 151 W C 2.045 178.529 176.519 -0.059 0.000 1.224 151 W CA 0.824 58.126 57.345 -0.073 0.000 1.210 151 W CB -0.050 29.375 29.460 -0.059 0.000 1.125 151 W HN 0.337 nan 8.180 nan 0.000 0.572 152 K N -0.194 120.313 120.400 0.178 0.000 2.414 152 K HA 0.238 4.561 4.320 0.005 0.000 0.204 152 K C 0.048 176.683 176.600 0.058 0.000 1.026 152 K CA -0.396 55.950 56.287 0.099 0.000 1.108 152 K CB -0.038 32.508 32.500 0.078 0.000 0.855 152 K HN -0.037 nan 8.250 nan 0.000 0.517 153 L N 2.659 123.925 121.223 0.072 0.000 2.326 153 L HA 0.306 4.649 4.340 0.005 0.000 0.278 153 L C -0.588 176.328 176.870 0.076 0.000 1.092 153 L CA 0.467 55.328 54.840 0.035 0.000 0.810 153 L CB 1.420 43.506 42.059 0.046 0.000 1.153 153 L HN 0.352 nan 8.230 nan 0.000 0.439 154 T N 2.956 117.476 114.554 -0.055 0.000 2.876 154 T HA 0.758 5.111 4.350 0.005 0.000 0.289 154 T C -0.404 174.172 174.700 -0.207 0.000 1.014 154 T CA -0.392 61.693 62.100 -0.026 0.000 0.986 154 T CB 1.397 70.255 68.868 -0.016 0.000 1.021 154 T HN 0.757 nan 8.240 nan 0.000 0.458 155 V N 0.733 120.569 119.914 -0.129 0.000 3.046 155 V HA 0.615 4.738 4.120 0.005 0.000 0.316 155 V C 1.057 177.127 176.094 -0.040 0.000 1.104 155 V CA -1.211 60.967 62.300 -0.204 0.000 1.006 155 V CB 1.738 33.396 31.823 -0.275 0.000 1.058 155 V HN 0.887 nan 8.190 nan 0.000 0.440 156 K N 0.849 121.257 120.400 0.013 0.000 2.025 156 K HA 0.007 4.331 4.320 0.005 0.000 0.207 156 K C 0.456 177.077 176.600 0.034 0.000 1.049 156 K CA 1.920 58.231 56.287 0.039 0.000 0.933 156 K CB -0.071 32.469 32.500 0.066 0.000 0.714 156 K HN 0.778 nan 8.250 nan 0.000 0.438 157 N N 0.494 119.211 118.700 0.028 0.000 2.594 157 N HA -0.006 4.737 4.740 0.005 0.000 0.280 157 N C -0.583 174.938 175.510 0.018 0.000 1.156 157 N CA -0.312 52.757 53.050 0.031 0.000 0.831 157 N CB 1.099 39.606 38.487 0.035 0.000 1.379 157 N HN 0.138 nan 8.380 nan 0.000 0.536 158 E N 1.311 121.535 120.200 0.041 0.000 2.511 158 E HA 0.002 4.355 4.350 0.005 0.000 0.196 158 E C 0.085 176.725 176.600 0.067 0.000 1.066 158 E CA 0.490 56.919 56.400 0.048 0.000 0.871 158 E CB 0.214 30.054 29.700 0.232 0.000 0.863 158 E HN 0.447 nan 8.360 nan 0.000 0.520 159 E N 1.187 121.420 120.200 0.055 0.000 2.230 159 E HA 0.017 4.370 4.350 0.005 0.000 0.192 159 E C 0.242 176.867 176.600 0.042 0.000 0.987 159 E CA 0.642 57.074 56.400 0.053 0.000 0.841 159 E CB 0.293 30.020 29.700 0.045 0.000 0.783 159 E HN 0.105 nan 8.360 nan 0.000 0.481 160 K N 0.982 121.401 120.400 0.031 0.000 2.562 160 K HA 0.331 4.654 4.320 0.005 0.000 0.206 160 K C -0.695 175.916 176.600 0.018 0.000 1.033 160 K CA -0.537 55.767 56.287 0.029 0.000 1.029 160 K CB 0.904 33.423 32.500 0.032 0.000 1.393 160 K HN -0.052 nan 8.250 nan 0.000 0.539 161 L N 0.822 122.052 121.223 0.011 0.000 2.422 161 L HA 0.534 4.877 4.340 0.005 0.000 0.264 161 L C -0.775 176.111 176.870 0.026 0.000 0.984 161 L CA -0.122 54.708 54.840 -0.017 0.000 0.819 161 L CB 2.131 44.117 42.059 -0.120 0.000 1.330 161 L HN 0.466 nan 8.230 nan 0.000 0.410 162 S N 2.464 118.186 115.700 0.036 0.000 2.627 162 S HA 0.881 5.354 4.470 0.005 0.000 0.283 162 S C -0.829 173.843 174.600 0.120 0.000 1.127 162 S CA -0.668 57.565 58.200 0.055 0.000 0.863 162 S CB 1.773 64.972 63.200 -0.002 0.000 1.121 162 S HN 0.723 nan 8.310 nan 0.000 0.479 163 F N -0.563 119.381 119.950 -0.011 0.000 2.603 163 F HA 0.967 5.496 4.527 0.004 0.000 0.317 163 F C -1.303 174.495 175.800 -0.003 0.000 1.066 163 F CA -1.278 56.714 58.000 -0.014 0.000 0.941 163 F CB 1.359 40.351 39.000 -0.014 0.000 1.291 163 F HN 0.600 nan 8.300 nan 0.000 0.472 164 M N 1.342 121.024 119.600 0.138 0.000 2.664 164 M HA 0.693 5.176 4.480 0.005 0.000 0.279 164 M C -0.547 175.853 176.300 0.166 0.000 1.275 164 M CA -0.348 54.971 55.300 0.031 0.000 0.829 164 M CB 2.620 35.224 32.600 0.007 0.000 1.727 164 M HN 0.890 nan 8.290 nan 0.000 0.459 165 T N -2.563 112.050 114.554 0.100 0.000 2.883 165 T HA 0.635 4.988 4.350 0.005 0.000 0.296 165 T C -0.960 173.755 174.700 0.025 0.000 1.117 165 T CA -0.966 61.179 62.100 0.075 0.000 1.006 165 T CB 1.717 70.641 68.868 0.093 0.000 1.191 165 T HN 0.731 nan 8.240 nan 0.000 0.508 166 Q N 0.272 120.062 119.800 -0.018 0.000 2.394 166 Q HA 0.290 4.633 4.340 0.005 0.000 0.248 166 Q C 1.365 177.350 176.000 -0.025 0.000 0.992 166 Q CA 0.207 55.986 55.803 -0.040 0.000 0.888 166 Q CB 0.985 29.657 28.738 -0.110 0.000 1.257 166 Q HN 0.969 nan 8.270 nan 0.000 0.462 167 T N -1.937 112.606 114.554 -0.018 0.000 3.055 167 T HA -0.060 4.293 4.350 0.005 0.000 0.265 167 T C 1.164 175.857 174.700 -0.012 0.000 1.111 167 T CA 1.097 63.194 62.100 -0.005 0.000 1.118 167 T CB -0.175 68.695 68.868 0.004 0.000 0.909 167 T HN 0.694 nan 8.240 nan 0.000 0.501 168 T N 0.104 114.643 114.554 -0.024 0.000 3.248 168 T HA 0.534 4.887 4.350 0.005 0.000 0.271 168 T C 0.366 175.075 174.700 0.015 0.000 1.005 168 T CA -0.709 61.389 62.100 -0.004 0.000 0.902 168 T CB -0.501 68.376 68.868 0.014 0.000 1.102 168 T HN 0.315 nan 8.240 nan 0.000 0.548 169 L N 1.308 122.534 121.223 0.004 0.000 2.468 169 L HA 0.464 4.807 4.340 0.005 0.000 0.254 169 L C 1.051 177.940 176.870 0.031 0.000 1.171 169 L CA -0.977 53.879 54.840 0.026 0.000 0.809 169 L CB 0.438 42.475 42.059 -0.036 0.000 1.155 169 L HN 0.222 nan 8.230 nan 0.000 0.473 170 S N -0.261 115.467 115.700 0.046 0.000 2.488 170 S HA 0.098 4.571 4.470 0.005 0.000 0.278 170 S C 1.039 175.646 174.600 0.012 0.000 1.259 170 S CA -0.788 57.429 58.200 0.028 0.000 1.061 170 S CB 0.885 64.104 63.200 0.033 0.000 0.910 170 S HN 0.383 nan 8.310 nan 0.000 0.491 171 V N 4.938 124.858 119.914 0.010 0.000 2.287 171 V HA -0.141 3.982 4.120 0.005 0.000 0.248 171 V C 2.154 178.251 176.094 0.005 0.000 1.053 171 V CA 2.194 64.500 62.300 0.010 0.000 1.027 171 V CB -0.673 31.158 31.823 0.013 0.000 0.646 171 V HN 0.806 nan 8.190 nan 0.000 0.447 172 D N -0.035 120.367 120.400 0.003 0.000 2.097 172 D HA -0.152 4.491 4.640 0.005 0.000 0.195 172 D C 1.930 178.225 176.300 -0.009 0.000 0.989 172 D CA 1.506 55.505 54.000 -0.001 0.000 0.827 172 D CB -0.390 40.410 40.800 -0.001 0.000 0.966 172 D HN 0.409 nan 8.370 nan 0.000 0.456 173 D N 0.024 120.419 120.400 -0.008 0.000 2.117 173 D HA -0.091 4.552 4.640 0.005 0.000 0.197 173 D C 2.004 178.279 176.300 -0.042 0.000 0.987 173 D CA 1.100 55.089 54.000 -0.019 0.000 0.829 173 D CB -0.512 40.287 40.800 -0.001 0.000 0.961 173 D HN 0.142 nan 8.370 nan 0.000 0.460 174 T N -0.388 114.144 114.554 -0.036 0.000 2.788 174 T HA -0.151 4.202 4.350 0.005 0.000 0.268 174 T C 2.001 176.665 174.700 -0.059 0.000 1.044 174 T CA 1.397 63.465 62.100 -0.053 0.000 1.139 174 T CB -0.306 68.546 68.868 -0.026 0.000 0.867 174 T HN 0.048 nan 8.240 nan 0.000 0.454 175 S N 0.936 116.615 115.700 -0.034 0.000 2.383 175 S HA -0.177 4.296 4.470 0.005 0.000 0.229 175 S C 1.715 176.281 174.600 -0.057 0.000 1.030 175 S CA 1.380 59.562 58.200 -0.031 0.000 1.002 175 S CB -0.513 62.682 63.200 -0.009 0.000 0.829 175 S HN 0.380 nan 8.310 nan 0.000 0.467 176 D N 0.551 120.915 120.400 -0.060 0.000 2.144 176 D HA -0.030 4.613 4.640 0.005 0.000 0.200 176 D C 2.041 178.258 176.300 -0.139 0.000 0.978 176 D CA 0.918 54.874 54.000 -0.072 0.000 0.833 176 D CB -0.438 40.329 40.800 -0.054 0.000 0.961 176 D HN 0.320 nan 8.370 nan 0.000 0.470 177 V N 1.070 120.883 119.914 -0.167 0.000 2.358 177 V HA -0.174 3.949 4.120 0.005 0.000 0.246 177 V C 2.488 178.414 176.094 -0.281 0.000 1.047 177 V CA 0.979 63.132 62.300 -0.245 0.000 1.035 177 V CB -0.291 31.403 31.823 -0.214 0.000 0.658 177 V HN 0.180 nan 8.190 nan 0.000 0.452 178 I N 0.214 120.627 120.570 -0.262 0.000 2.286 178 I HA -0.219 3.954 4.170 0.005 0.000 0.248 178 I C 2.252 178.236 176.117 -0.221 0.000 1.115 178 I CA 1.462 62.553 61.300 -0.349 0.000 1.392 178 I CB -0.472 37.359 38.000 -0.282 0.000 1.065 178 I HN 0.310 nan 8.210 nan 0.000 0.418 179 D N 1.134 121.455 120.400 -0.133 0.000 2.117 179 D HA -0.152 4.491 4.640 0.005 0.000 0.197 179 D C 2.265 178.533 176.300 -0.052 0.000 0.987 179 D CA 1.567 55.530 54.000 -0.061 0.000 0.829 179 D CB -0.172 40.614 40.800 -0.022 0.000 0.961 179 D HN 0.344 nan 8.370 nan 0.000 0.460 180 A N 0.585 123.317 122.820 -0.146 0.000 1.877 180 A HA -0.113 4.210 4.320 0.005 0.000 0.216 180 A C 2.393 179.873 177.584 -0.172 0.000 1.186 180 A CA 0.864 52.752 52.037 -0.247 0.000 0.620 180 A CB -0.810 17.687 19.000 -0.837 0.000 0.822 180 A HN 0.203 nan 8.150 nan 0.000 0.443 181 L N -1.000 120.107 121.223 -0.194 0.000 2.042 181 L HA -0.214 4.129 4.340 0.005 0.000 0.210 181 L C 2.845 179.745 176.870 0.050 0.000 1.076 181 L CA 1.599 56.411 54.840 -0.047 0.000 0.749 181 L CB -0.410 41.539 42.059 -0.184 0.000 0.893 181 L HN 0.369 nan 8.230 nan 0.000 0.432 182 R N -0.425 120.070 120.500 -0.008 0.000 2.189 182 R HA -0.143 4.200 4.340 0.005 0.000 0.218 182 R C 2.196 178.524 176.300 0.046 0.000 1.074 182 R CA 0.774 56.902 56.100 0.047 0.000 0.991 182 R CB -0.089 30.230 30.300 0.033 0.000 0.883 182 R HN 0.289 nan 8.270 nan 0.000 0.457 183 K N 0.586 121.011 120.400 0.042 0.000 2.186 183 K HA -0.106 4.217 4.320 0.005 0.000 0.202 183 K C 2.119 178.713 176.600 -0.009 0.000 1.052 183 K CA 0.832 57.149 56.287 0.050 0.000 0.965 183 K CB 0.206 32.787 32.500 0.134 0.000 0.746 183 K HN -0.121 nan 8.250 nan 0.000 0.457 184 R N -0.385 120.070 120.500 -0.076 0.000 2.080 184 R HA 0.035 4.379 4.340 0.005 0.000 0.222 184 R C -0.185 175.741 176.300 -0.623 0.000 1.107 184 R CA 1.175 57.032 56.100 -0.405 0.000 0.980 184 R CB 0.226 30.137 30.300 -0.648 0.000 0.879 184 R HN 0.023 nan 8.270 nan 0.000 0.439 185 F N 1.372 121.346 119.950 0.041 0.000 2.550 185 F HA 0.404 4.934 4.527 0.005 0.000 0.348 185 F C -1.657 174.165 175.800 0.037 0.000 1.219 185 F CA -2.309 55.710 58.000 0.031 0.000 1.203 185 F CB 1.974 40.988 39.000 0.024 0.000 1.436 185 F HN 0.005 nan 8.300 nan 0.000 0.541 186 P HA -0.220 nan 4.420 nan 0.000 0.220 186 P C 0.868 178.239 177.300 0.119 0.000 1.144 186 P CA 1.384 64.549 63.100 0.107 0.000 0.800 186 P CB 0.372 32.111 31.700 0.065 0.000 0.772 187 K N -0.668 119.816 120.400 0.139 0.000 2.374 187 K HA 0.190 4.513 4.320 0.005 0.000 0.196 187 K C 1.132 177.805 176.600 0.122 0.000 1.023 187 K CA -0.798 55.557 56.287 0.113 0.000 1.103 187 K CB -0.274 32.283 32.500 0.095 0.000 0.848 187 K HN 0.306 nan 8.250 nan 0.000 0.528 188 I N 2.282 122.951 120.570 0.166 0.000 2.752 188 I HA -0.081 4.092 4.170 0.005 0.000 0.287 188 I C -0.053 176.178 176.117 0.190 0.000 1.188 188 I CA -0.232 61.173 61.300 0.174 0.000 1.427 188 I CB 0.641 38.777 38.000 0.226 0.000 1.365 188 I HN -0.169 nan 8.210 nan 0.000 0.585 189 V N 4.912 124.919 119.914 0.154 0.000 2.815 189 V HA 1.080 5.203 4.120 0.005 0.000 0.314 189 V C -0.119 175.955 176.094 -0.032 0.000 1.064 189 V CA 0.209 62.562 62.300 0.088 0.000 0.952 189 V CB 1.142 32.982 31.823 0.028 0.000 1.020 189 V HN 0.975 nan 8.190 nan 0.000 0.439 190 G N 2.361 111.050 108.800 -0.184 0.000 2.494 190 G HA2 0.663 4.626 3.960 0.005 0.000 0.308 190 G HA3 0.663 4.626 3.960 0.005 0.000 0.308 190 G C -3.132 171.535 174.900 -0.388 0.000 1.263 190 G CA -0.224 44.480 45.100 -0.659 0.000 0.840 190 G HN 0.839 nan 8.290 nan 0.000 0.479 191 P HA 0.289 nan 4.420 nan 0.000 0.275 191 P C 0.461 177.737 177.300 -0.041 0.000 1.266 191 P CA -0.437 62.563 63.100 -0.167 0.000 0.793 191 P CB 1.453 33.069 31.700 -0.141 0.000 1.074 192 R N -0.096 120.406 120.500 0.004 0.000 2.083 192 R HA -0.154 4.189 4.340 0.005 0.000 0.237 192 R C 2.157 178.507 176.300 0.085 0.000 1.137 192 R CA 1.900 58.026 56.100 0.043 0.000 0.951 192 R CB -0.154 30.166 30.300 0.034 0.000 0.851 192 R HN 0.537 nan 8.270 nan 0.000 0.434 193 K N -0.755 119.697 120.400 0.087 0.000 2.431 193 K HA -0.006 4.317 4.320 0.005 0.000 0.213 193 K C -0.694 176.007 176.600 0.168 0.000 1.258 193 K CA 0.862 57.218 56.287 0.115 0.000 0.845 193 K CB 0.783 33.328 32.500 0.076 0.000 1.498 193 K HN 0.132 nan 8.250 nan 0.000 0.451 194 D N -1.843 118.629 120.400 0.120 0.000 2.865 194 D HA 0.126 4.769 4.640 0.005 0.000 0.343 194 D C -0.866 175.473 176.300 0.065 0.000 1.372 194 D CA -0.597 53.487 54.000 0.140 0.000 0.862 194 D CB 0.152 41.026 40.800 0.124 0.000 1.425 194 D HN -0.128 nan 8.370 nan 0.000 0.501 195 D N -0.471 119.965 120.400 0.060 0.000 2.402 195 D HA 0.250 4.893 4.640 0.005 0.000 0.216 195 D C 0.134 176.457 176.300 0.038 0.000 1.128 195 D CA -0.094 53.926 54.000 0.034 0.000 0.833 195 D CB 0.402 41.214 40.800 0.020 0.000 0.971 195 D HN 0.338 nan 8.370 nan 0.000 0.503 196 I N 2.281 122.875 120.570 0.041 0.000 2.598 196 I HA -0.045 4.128 4.170 0.005 0.000 0.284 196 I C 1.555 177.694 176.117 0.037 0.000 1.140 196 I CA -0.394 60.923 61.300 0.028 0.000 1.420 196 I CB 0.418 38.432 38.000 0.023 0.000 1.387 196 I HN 0.114 nan 8.210 nan 0.000 0.553 197 C N 5.927 125.241 119.300 0.024 0.000 2.649 197 C HA 0.106 4.569 4.460 0.005 0.000 0.377 197 C C 1.824 176.816 174.990 0.005 0.000 1.321 197 C CA -0.561 58.486 59.018 0.049 0.000 2.368 197 C CB 0.101 27.857 27.740 0.027 0.000 2.597 197 C HN 0.902 nan 8.230 nan 0.000 0.678 198 Y N 1.033 121.357 120.300 0.040 0.000 2.165 198 Y HA -0.022 4.531 4.550 0.004 0.000 0.286 198 Y C 2.166 178.081 175.900 0.026 0.000 1.155 198 Y CA 1.849 59.965 58.100 0.027 0.000 1.164 198 Y CB -1.366 37.103 38.460 0.016 0.000 0.978 198 Y HN 0.736 nan 8.280 nan 0.000 0.513 199 A N 0.635 122.656 122.820 -1.331 0.000 1.902 199 A HA -0.163 4.160 4.320 0.005 0.000 0.217 199 A C 2.216 179.608 177.584 -0.319 0.000 1.181 199 A CA 2.297 53.809 52.037 -0.875 0.000 0.623 199 A CB -1.428 17.060 19.000 -0.852 0.000 0.818 199 A HN 0.587 nan 8.150 nan 0.000 0.443 200 T N -0.380 114.037 114.554 -0.229 0.000 2.737 200 T HA -0.105 4.248 4.350 0.005 0.000 0.265 200 T C 2.049 176.715 174.700 -0.056 0.000 1.038 200 T CA 1.907 63.949 62.100 -0.096 0.000 1.144 200 T CB -0.549 68.285 68.868 -0.057 0.000 0.866 200 T HN 0.542 nan 8.240 nan 0.000 0.434 201 T N 2.618 117.145 114.554 -0.045 0.000 2.684 201 T HA -0.115 4.238 4.350 0.005 0.000 0.267 201 T C 2.044 176.744 174.700 0.000 0.000 1.036 201 T CA 1.124 63.221 62.100 -0.004 0.000 1.148 201 T CB -0.395 68.488 68.868 0.025 0.000 0.863 201 T HN 0.286 nan 8.240 nan 0.000 0.436 202 N N 0.940 119.636 118.700 -0.006 0.000 2.120 202 N HA -0.007 4.736 4.740 0.005 0.000 0.188 202 N C 2.017 177.529 175.510 0.004 0.000 1.024 202 N CA 0.955 54.014 53.050 0.015 0.000 0.852 202 N CB -0.243 38.270 38.487 0.042 0.000 1.003 202 N HN 0.356 nan 8.380 nan 0.000 0.424 203 R N 0.619 121.109 120.500 -0.017 0.000 2.115 203 R HA 0.046 4.389 4.340 0.005 0.000 0.226 203 R C 2.146 178.446 176.300 0.001 0.000 1.100 203 R CA 0.871 56.968 56.100 -0.005 0.000 0.980 203 R CB -0.050 30.245 30.300 -0.010 0.000 0.875 203 R HN 0.373 nan 8.270 nan 0.000 0.445 204 Q N 0.001 119.800 119.800 -0.002 0.000 2.123 204 Q HA -0.165 4.178 4.340 0.005 0.000 0.199 204 Q C 1.914 177.916 176.000 0.004 0.000 0.966 204 Q CA 1.210 57.013 55.803 0.001 0.000 0.845 204 Q CB 0.109 28.847 28.738 0.001 0.000 0.907 204 Q HN 0.369 nan 8.270 nan 0.000 0.439 205 E N 0.299 120.503 120.200 0.008 0.000 2.072 205 E HA -0.193 4.160 4.350 0.005 0.000 0.191 205 E C 1.823 178.429 176.600 0.011 0.000 0.985 205 E CA 0.952 57.359 56.400 0.011 0.000 0.801 205 E CB -0.018 29.693 29.700 0.017 0.000 0.750 205 E HN 0.333 nan 8.360 nan 0.000 0.452 206 A N 0.722 123.549 122.820 0.012 0.000 1.930 206 A HA -0.107 4.216 4.320 0.005 0.000 0.217 206 A C 2.333 179.922 177.584 0.009 0.000 1.175 206 A CA 1.271 53.316 52.037 0.012 0.000 0.627 206 A CB -0.624 18.385 19.000 0.016 0.000 0.815 206 A HN 0.285 nan 8.150 nan 0.000 0.443 207 V N -0.112 119.806 119.914 0.006 0.000 2.667 207 V HA -0.137 3.986 4.120 0.005 0.000 0.252 207 V C 2.479 178.573 176.094 -0.001 0.000 1.065 207 V CA 2.104 64.406 62.300 0.003 0.000 1.083 207 V CB -0.659 31.164 31.823 -0.000 0.000 0.692 207 V HN 0.683 nan 8.190 nan 0.000 0.468 208 R N 0.036 120.536 120.500 -0.000 0.000 2.075 208 R HA -0.082 4.261 4.340 0.005 0.000 0.232 208 R C 2.237 178.537 176.300 0.000 0.000 1.126 208 R CA 1.688 57.787 56.100 -0.002 0.000 0.963 208 R CB -0.489 29.811 30.300 0.000 0.000 0.858 208 R HN 0.526 nan 8.270 nan 0.000 0.435 209 A N 1.103 123.926 122.820 0.004 0.000 1.898 209 A HA -0.145 4.178 4.320 0.005 0.000 0.216 209 A C 2.036 179.623 177.584 0.005 0.000 1.181 209 A CA 1.169 53.209 52.037 0.005 0.000 0.620 209 A CB -0.567 18.438 19.000 0.008 0.000 0.819 209 A HN 0.396 nan 8.150 nan 0.000 0.442 210 L N -0.190 121.036 121.223 0.005 0.000 2.046 210 L HA -0.053 4.290 4.340 0.005 0.000 0.208 210 L C 2.630 179.502 176.870 0.004 0.000 1.077 210 L CA 2.211 57.055 54.840 0.007 0.000 0.747 210 L CB -0.653 41.411 42.059 0.008 0.000 0.896 210 L HN 0.321 nan 8.230 nan 0.000 0.432 211 A N -0.163 122.656 122.820 -0.001 0.000 2.019 211 A HA -0.209 4.114 4.320 0.005 0.000 0.219 211 A C 1.997 179.579 177.584 -0.004 0.000 1.164 211 A CA 1.451 53.484 52.037 -0.006 0.000 0.644 211 A CB -0.792 18.199 19.000 -0.015 0.000 0.805 211 A HN 0.754 nan 8.150 nan 0.000 0.449 212 E N -0.886 119.313 120.200 -0.002 0.000 2.494 212 E HA -0.034 4.319 4.350 0.005 0.000 0.193 212 E C 1.321 177.923 176.600 0.002 0.000 1.074 212 E CA 0.580 56.979 56.400 -0.001 0.000 0.867 212 E CB -0.045 29.655 29.700 0.000 0.000 0.924 212 E HN 0.754 nan 8.360 nan 0.000 0.502 213 Q N -0.080 119.722 119.800 0.004 0.000 2.459 213 Q HA 0.278 4.621 4.340 0.005 0.000 0.260 213 Q C 0.340 176.346 176.000 0.010 0.000 0.828 213 Q CA 0.259 56.066 55.803 0.007 0.000 0.987 213 Q CB 1.088 29.831 28.738 0.008 0.000 1.216 213 Q HN 0.255 nan 8.270 nan 0.000 0.558 214 A N 0.945 123.771 122.820 0.010 0.000 2.304 214 A HA 0.216 4.539 4.320 0.005 0.000 0.301 214 A C 0.339 177.931 177.584 0.014 0.000 1.132 214 A CA -0.282 51.764 52.037 0.016 0.000 0.819 214 A CB 0.602 19.613 19.000 0.019 0.000 1.094 214 A HN 0.197 nan 8.150 nan 0.000 0.492 215 E N 0.305 120.519 120.200 0.022 0.000 2.190 215 E HA 0.138 4.491 4.350 0.005 0.000 0.191 215 E C -0.417 176.198 176.600 0.025 0.000 0.978 215 E CA 0.565 56.978 56.400 0.021 0.000 0.839 215 E CB 0.272 29.991 29.700 0.031 0.000 0.787 215 E HN 0.362 nan 8.360 nan 0.000 0.473 216 V N 1.441 121.381 119.914 0.044 0.000 2.789 216 V HA 0.307 4.430 4.120 0.005 0.000 0.311 216 V C -0.667 175.461 176.094 0.058 0.000 1.073 216 V CA -0.904 61.434 62.300 0.064 0.000 0.921 216 V CB 2.439 34.343 31.823 0.136 0.000 1.009 216 V HN -0.150 nan 8.190 nan 0.000 0.426 217 V N 5.388 125.325 119.914 0.038 0.000 2.540 217 V HA 0.532 4.655 4.120 0.005 0.000 0.302 217 V C -0.548 175.586 176.094 0.067 0.000 1.035 217 V CA -0.514 61.806 62.300 0.034 0.000 0.873 217 V CB 1.883 33.700 31.823 -0.010 0.000 0.992 217 V HN 0.633 nan 8.190 nan 0.000 0.428 218 L N 5.136 126.412 121.223 0.088 0.000 2.313 218 L HA 0.631 4.974 4.340 0.005 0.000 0.283 218 L C -0.701 176.214 176.870 0.075 0.000 1.013 218 L CA -0.792 54.118 54.840 0.117 0.000 0.816 218 L CB 1.922 44.068 42.059 0.144 0.000 1.236 218 L HN 0.346 nan 8.230 nan 0.000 0.419 219 V N 4.340 124.295 119.914 0.069 0.000 2.328 219 V HA 0.241 4.364 4.120 0.005 0.000 0.278 219 V C 0.240 176.375 176.094 0.068 0.000 1.021 219 V CA -0.681 61.650 62.300 0.052 0.000 0.838 219 V CB 1.830 33.671 31.823 0.030 0.000 0.999 219 V HN 0.418 nan 8.190 nan 0.000 0.447 220 V N 4.973 124.923 119.914 0.061 0.000 2.439 220 V HA 0.782 4.905 4.120 0.005 0.000 0.271 220 V C 0.828 176.966 176.094 0.073 0.000 1.040 220 V CA 0.670 63.007 62.300 0.061 0.000 1.002 220 V CB 0.514 32.359 31.823 0.037 0.000 1.000 220 V HN 1.117 nan 8.190 nan 0.000 0.477 221 G N 3.161 112.011 108.800 0.082 0.000 2.377 221 G HA2 0.393 4.356 3.960 0.005 0.000 0.297 221 G HA3 0.393 4.356 3.960 0.005 0.000 0.297 221 G C -0.966 173.989 174.900 0.091 0.000 1.547 221 G CA -0.672 44.486 45.100 0.097 0.000 0.833 221 G HN 0.534 nan 8.290 nan 0.000 0.583 222 S N -0.256 115.503 115.700 0.100 0.000 2.617 222 S HA 0.322 4.795 4.470 0.005 0.000 0.269 222 S C 1.294 175.923 174.600 0.048 0.000 1.292 222 S CA -0.473 57.772 58.200 0.075 0.000 1.010 222 S CB 1.589 64.835 63.200 0.078 0.000 0.944 222 S HN 0.586 nan 8.310 nan 0.000 0.536 223 K N 2.159 122.573 120.400 0.022 0.000 2.211 223 K HA -0.083 4.241 4.320 0.005 0.000 0.204 223 K C 1.344 177.921 176.600 -0.039 0.000 1.047 223 K CA 1.161 57.447 56.287 -0.001 0.000 0.935 223 K CB -0.260 32.237 32.500 -0.005 0.000 0.728 223 K HN 0.628 nan 8.250 nan 0.000 0.452 224 N N -1.131 117.519 118.700 -0.083 0.000 2.268 224 N HA -0.013 4.730 4.740 0.005 0.000 0.204 224 N C -0.431 174.957 175.510 -0.204 0.000 1.124 224 N CA -0.020 52.903 53.050 -0.213 0.000 0.838 224 N CB 0.296 38.556 38.487 -0.378 0.000 0.994 224 N HN -0.137 nan 8.380 nan 0.000 0.489 225 S N -0.062 115.654 115.700 0.026 0.000 2.416 225 S HA 0.197 4.670 4.470 0.005 0.000 0.287 225 S C 1.135 175.839 174.600 0.174 0.000 1.139 225 S CA -0.494 57.828 58.200 0.204 0.000 1.058 225 S CB 0.611 63.931 63.200 0.200 0.000 0.967 225 S HN 0.317 nan 8.310 nan 0.000 0.495 226 S N 5.070 120.932 115.700 0.270 0.000 2.353 226 S HA -0.217 4.256 4.470 0.005 0.000 0.222 226 S C 1.857 176.523 174.600 0.109 0.000 1.035 226 S CA 2.374 60.678 58.200 0.174 0.000 1.025 226 S CB -0.809 62.491 63.200 0.166 0.000 0.902 226 S HN 0.990 nan 8.310 nan 0.000 0.440 227 N N 0.649 119.422 118.700 0.121 0.000 2.149 227 N HA -0.068 4.675 4.740 0.005 0.000 0.188 227 N C 1.674 177.221 175.510 0.063 0.000 1.019 227 N CA 1.975 55.070 53.050 0.074 0.000 0.857 227 N CB -0.724 37.801 38.487 0.064 0.000 0.997 227 N HN 0.304 nan 8.380 nan 0.000 0.426 228 S N 0.267 116.016 115.700 0.082 0.000 2.368 228 S HA -0.083 4.390 4.470 0.005 0.000 0.224 228 S C 1.583 176.204 174.600 0.036 0.000 1.029 228 S CA 1.270 59.508 58.200 0.064 0.000 0.988 228 S CB -0.600 62.650 63.200 0.083 0.000 0.838 228 S HN 0.468 nan 8.310 nan 0.000 0.462 229 N N 0.809 119.527 118.700 0.030 0.000 2.166 229 N HA -0.040 4.703 4.740 0.005 0.000 0.186 229 N C 1.773 177.276 175.510 -0.013 0.000 1.019 229 N CA 0.806 53.854 53.050 -0.003 0.000 0.856 229 N CB -0.094 38.381 38.487 -0.020 0.000 0.993 229 N HN 0.043 nan 8.380 nan 0.000 0.426 230 R N 0.146 120.649 120.500 0.005 0.000 2.115 230 R HA 0.064 4.407 4.340 0.005 0.000 0.230 230 R C 1.461 177.758 176.300 -0.004 0.000 1.111 230 R CA 0.540 56.642 56.100 0.004 0.000 0.976 230 R CB -0.629 29.686 30.300 0.025 0.000 0.870 230 R HN 0.171 nan 8.270 nan 0.000 0.445 231 L N -0.408 120.815 121.223 0.000 0.000 2.027 231 L HA 0.012 4.355 4.340 0.005 0.000 0.206 231 L C 2.126 178.982 176.870 -0.024 0.000 1.074 231 L CA 2.087 56.924 54.840 -0.005 0.000 0.745 231 L CB -1.189 40.875 42.059 0.008 0.000 0.898 231 L HN 0.184 nan 8.230 nan 0.000 0.433 232 A N -0.912 121.888 122.820 -0.033 0.000 1.902 232 A HA -0.257 4.066 4.320 0.005 0.000 0.217 232 A C 2.325 179.857 177.584 -0.087 0.000 1.181 232 A CA 1.744 53.740 52.037 -0.069 0.000 0.623 232 A CB -0.604 18.350 19.000 -0.077 0.000 0.818 232 A HN 0.523 nan 8.150 nan 0.000 0.443 233 E N -0.213 119.946 120.200 -0.068 0.000 2.077 233 E HA -0.207 4.146 4.350 0.005 0.000 0.193 233 E C 1.981 178.547 176.600 -0.056 0.000 0.989 233 E CA 1.282 57.642 56.400 -0.067 0.000 0.800 233 E CB -0.259 29.412 29.700 -0.049 0.000 0.746 233 E HN 0.590 nan 8.360 nan 0.000 0.452 234 L N 0.311 121.510 121.223 -0.040 0.000 2.042 234 L HA -0.170 4.173 4.340 0.005 0.000 0.210 234 L C 2.476 179.321 176.870 -0.041 0.000 1.076 234 L CA 1.612 56.433 54.840 -0.032 0.000 0.749 234 L CB -0.328 41.719 42.059 -0.019 0.000 0.893 234 L HN 0.270 nan 8.230 nan 0.000 0.432 235 A N -0.878 121.911 122.820 -0.052 0.000 1.930 235 A HA -0.240 4.083 4.320 0.005 0.000 0.217 235 A C 2.101 179.636 177.584 -0.082 0.000 1.175 235 A CA 1.584 53.584 52.037 -0.061 0.000 0.627 235 A CB -0.474 18.486 19.000 -0.066 0.000 0.815 235 A HN 0.615 nan 8.150 nan 0.000 0.443 236 Q N -0.634 119.102 119.800 -0.107 0.000 2.124 236 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 236 Q C 2.196 178.144 176.000 -0.087 0.000 0.977 236 Q CA 1.353 57.081 55.803 -0.125 0.000 0.850 236 Q CB -0.154 28.493 28.738 -0.152 0.000 0.901 236 Q HN 0.599 nan 8.270 nan 0.000 0.429 237 R N -0.096 120.365 120.500 -0.066 0.000 2.189 237 R HA 0.010 4.353 4.340 0.005 0.000 0.223 237 R C 1.590 177.867 176.300 -0.039 0.000 1.092 237 R CA 0.824 56.895 56.100 -0.047 0.000 0.989 237 R CB 0.000 30.279 30.300 -0.036 0.000 0.876 237 R HN 0.293 nan 8.270 nan 0.000 0.457 238 M N -0.497 119.078 119.600 -0.042 0.000 2.563 238 M HA 0.148 4.631 4.480 0.005 0.000 0.231 238 M C 0.648 176.927 176.300 -0.035 0.000 1.136 238 M CA 0.413 55.693 55.300 -0.032 0.000 1.026 238 M CB 1.000 33.583 32.600 -0.028 0.000 1.597 238 M HN 0.396 nan 8.290 nan 0.000 0.495 239 G N 0.906 109.678 108.800 -0.046 0.000 2.136 239 G HA2 -0.189 3.774 3.960 0.005 0.000 0.242 239 G HA3 -0.189 3.774 3.960 0.005 0.000 0.242 239 G C -0.233 174.635 174.900 -0.054 0.000 0.989 239 G CA -0.149 44.923 45.100 -0.046 0.000 0.682 239 G HN 0.312 nan 8.290 nan 0.000 0.522 240 K N 0.457 120.816 120.400 -0.069 0.000 2.182 240 K HA 0.452 4.775 4.320 0.005 0.000 0.262 240 K C 0.665 177.182 176.600 -0.138 0.000 0.957 240 K CA -0.895 55.348 56.287 -0.075 0.000 0.842 240 K CB 1.280 33.746 32.500 -0.056 0.000 1.099 240 K HN 0.335 nan 8.250 nan 0.000 0.438 241 R N 1.049 121.462 120.500 -0.145 0.000 2.421 241 R HA 0.246 4.589 4.340 0.005 0.000 0.305 241 R C -0.149 175.909 176.300 -0.404 0.000 1.039 241 R CA 0.076 55.991 56.100 -0.307 0.000 1.003 241 R CB 0.396 30.598 30.300 -0.164 0.000 0.959 241 R HN 0.613 nan 8.270 nan 0.000 0.427 242 A N 4.089 126.514 122.820 -0.659 0.000 2.371 242 A HA 0.711 5.034 4.320 0.005 0.000 0.311 242 A C -1.215 175.857 177.584 -0.853 0.000 1.068 242 A CA -0.655 51.077 52.037 -0.508 0.000 0.744 242 A CB 0.914 19.750 19.000 -0.274 0.000 1.239 242 A HN 0.567 nan 8.150 nan 0.000 0.435 243 F N 1.214 120.983 119.950 -0.302 0.000 2.540 243 F HA 0.551 5.079 4.527 0.003 0.000 0.317 243 F C -0.305 175.402 175.800 -0.154 0.000 1.104 243 F CA -0.793 56.991 58.000 -0.361 0.000 0.913 243 F CB 2.141 40.652 39.000 -0.814 0.000 1.170 243 F HN 0.431 nan 8.300 nan 0.000 0.450 244 L N 6.295 127.560 121.223 0.069 0.000 2.257 244 L HA 0.620 4.964 4.340 0.005 0.000 0.290 244 L C -0.601 176.352 176.870 0.138 0.000 1.044 244 L CA -0.523 54.364 54.840 0.078 0.000 0.810 244 L CB 0.187 42.270 42.059 0.040 0.000 1.193 244 L HN 0.440 nan 8.230 nan 0.000 0.425 245 I N 0.987 121.642 120.570 0.142 0.000 2.730 245 I HA 0.447 4.620 4.170 0.005 0.000 0.298 245 I C -0.099 176.080 176.117 0.104 0.000 1.089 245 I CA -0.482 60.911 61.300 0.155 0.000 1.041 245 I CB 1.830 39.954 38.000 0.207 0.000 1.235 245 I HN 0.483 nan 8.210 nan 0.000 0.423 246 D N 2.251 122.705 120.400 0.090 0.000 2.213 246 D HA 0.011 4.654 4.640 0.005 0.000 0.205 246 D C -0.203 176.122 176.300 0.042 0.000 0.961 246 D CA 1.429 55.471 54.000 0.071 0.000 0.853 246 D CB 0.737 41.580 40.800 0.071 0.000 0.967 246 D HN 0.850 nan 8.370 nan 0.000 0.496 247 D N -2.488 117.933 120.400 0.034 0.000 2.665 247 D HA 0.348 4.991 4.640 0.005 0.000 0.287 247 D C 0.358 176.659 176.300 0.002 0.000 1.266 247 D CA -0.569 53.429 54.000 -0.002 0.000 0.830 247 D CB 0.710 41.500 40.800 -0.017 0.000 1.356 247 D HN -0.167 nan 8.370 nan 0.000 0.437 248 A N -0.200 122.608 122.820 -0.021 0.000 2.024 248 A HA -0.209 4.114 4.320 0.005 0.000 0.220 248 A C 1.623 179.180 177.584 -0.044 0.000 1.164 248 A CA 1.515 53.537 52.037 -0.025 0.000 0.643 248 A CB -0.774 18.204 19.000 -0.036 0.000 0.806 248 A HN 0.525 nan 8.150 nan 0.000 0.451 249 K N -0.203 120.173 120.400 -0.041 0.000 2.280 249 K HA -0.107 4.216 4.320 0.005 0.000 0.202 249 K C 0.713 177.262 176.600 -0.085 0.000 1.047 249 K CA 1.193 57.445 56.287 -0.058 0.000 0.942 249 K CB -0.120 32.358 32.500 -0.036 0.000 0.739 249 K HN 0.443 nan 8.250 nan 0.000 0.457 250 D N 0.644 121.011 120.400 -0.055 0.000 2.347 250 D HA -0.031 4.612 4.640 0.005 0.000 0.215 250 D C 0.488 176.640 176.300 -0.247 0.000 0.976 250 D CA 0.481 54.442 54.000 -0.064 0.000 0.884 250 D CB 0.178 41.024 40.800 0.076 0.000 0.915 250 D HN 0.056 nan 8.370 nan 0.000 0.526 251 I N 2.163 122.589 120.570 -0.240 0.000 2.598 251 I HA -0.006 4.167 4.170 0.005 0.000 0.284 251 I C 0.711 176.384 176.117 -0.741 0.000 1.140 251 I CA 0.250 61.288 61.300 -0.437 0.000 1.420 251 I CB -0.014 37.899 38.000 -0.145 0.000 1.387 251 I HN -0.178 nan 8.210 nan 0.000 0.553 252 Q N 5.443 124.369 119.800 -1.456 0.000 2.256 252 Q HA 0.233 4.576 4.340 0.005 0.000 0.257 252 Q C 0.812 176.379 176.000 -0.722 0.000 0.936 252 Q CA -0.612 54.505 55.803 -1.144 0.000 0.903 252 Q CB 1.990 29.793 28.738 -1.558 0.000 1.263 252 Q HN 0.475 nan 8.270 nan 0.000 0.440 253 E N 1.636 121.600 120.200 -0.394 0.000 2.097 253 E HA -0.286 4.067 4.350 0.005 0.000 0.196 253 E C 1.498 178.019 176.600 -0.133 0.000 1.000 253 E CA 1.072 57.348 56.400 -0.207 0.000 0.804 253 E CB 0.173 29.788 29.700 -0.142 0.000 0.740 253 E HN 0.605 nan 8.360 nan 0.000 0.454 254 E N 0.417 120.530 120.200 -0.146 0.000 2.209 254 E HA -0.202 4.151 4.350 0.005 0.000 0.196 254 E C 1.603 178.290 176.600 0.144 0.000 0.993 254 E CA 0.938 57.336 56.400 -0.003 0.000 0.819 254 E CB -0.059 29.653 29.700 0.019 0.000 0.745 254 E HN 0.367 nan 8.360 nan 0.000 0.477 255 W N 0.502 121.729 121.300 -0.123 0.000 2.363 255 W HA -0.127 4.537 4.660 0.005 0.000 0.296 255 W C 2.210 178.713 176.519 -0.026 0.000 1.212 255 W CA 1.500 58.767 57.345 -0.130 0.000 1.260 255 W CB -0.935 28.275 29.460 -0.417 0.000 1.131 255 W HN 0.067 nan 8.180 nan 0.000 0.530 256 V N -1.803 118.221 119.914 0.183 0.000 3.271 256 V HA 0.272 4.395 4.120 0.005 0.000 0.327 256 V C 0.561 176.698 176.094 0.072 0.000 1.389 256 V CA -0.704 61.666 62.300 0.117 0.000 1.156 256 V CB -0.740 31.135 31.823 0.086 0.000 1.103 256 V HN -0.099 nan 8.190 nan 0.000 0.453 257 K N 2.208 122.649 120.400 0.069 0.000 2.430 257 K HA 0.032 4.355 4.320 0.005 0.000 0.280 257 K C 0.570 177.197 176.600 0.045 0.000 1.063 257 K CA 0.709 57.023 56.287 0.044 0.000 1.071 257 K CB -0.272 32.254 32.500 0.044 0.000 0.899 257 K HN 0.623 nan 8.250 nan 0.000 0.473 258 E N 0.295 120.514 120.200 0.032 0.000 2.722 258 E HA -0.222 4.131 4.350 0.005 0.000 0.265 258 E C -0.731 175.890 176.600 0.035 0.000 1.081 258 E CA 0.313 56.730 56.400 0.029 0.000 0.781 258 E CB -1.215 28.501 29.700 0.027 0.000 1.372 258 E HN 0.255 nan 8.360 nan 0.000 0.423 259 V N 0.801 120.740 119.914 0.042 0.000 2.465 259 V HA 0.059 4.182 4.120 0.005 0.000 0.279 259 V C 1.334 177.449 176.094 0.035 0.000 1.045 259 V CA 0.138 62.466 62.300 0.046 0.000 0.938 259 V CB 1.611 33.472 31.823 0.064 0.000 0.986 259 V HN 0.162 nan 8.190 nan 0.000 0.467 260 K N 2.230 122.648 120.400 0.030 0.000 2.361 260 K HA 0.176 4.499 4.320 0.005 0.000 0.196 260 K C 0.333 176.947 176.600 0.023 0.000 1.039 260 K CA 0.481 56.782 56.287 0.023 0.000 1.001 260 K CB 0.398 32.909 32.500 0.019 0.000 0.795 260 K HN 0.628 nan 8.250 nan 0.000 0.495 261 C N 0.715 120.032 119.300 0.028 0.000 2.705 261 C HA 0.425 4.888 4.460 0.005 0.000 0.369 261 C C -1.170 173.842 174.990 0.036 0.000 1.069 261 C CA -0.827 58.207 59.018 0.027 0.000 1.260 261 C CB 0.701 28.453 27.740 0.021 0.000 1.764 261 C HN 0.070 nan 8.230 nan 0.000 0.469 262 V N 6.243 126.180 119.914 0.040 0.000 2.513 262 V HA 0.937 5.060 4.120 0.005 0.000 0.299 262 V C 0.406 176.525 176.094 0.042 0.000 1.035 262 V CA 0.645 62.976 62.300 0.052 0.000 0.889 262 V CB 1.792 33.655 31.823 0.066 0.000 0.988 262 V HN 1.177 nan 8.190 nan 0.000 0.440 263 G N 4.698 113.524 108.800 0.043 0.000 2.420 263 G HA2 0.643 4.606 3.960 0.005 0.000 0.331 263 G HA3 0.643 4.606 3.960 0.005 0.000 0.331 263 G C -1.424 173.500 174.900 0.040 0.000 1.168 263 G CA -0.530 44.590 45.100 0.034 0.000 0.936 263 G HN 0.881 nan 8.290 nan 0.000 0.479 264 V N 0.519 120.453 119.914 0.033 0.000 2.656 264 V HA 0.791 4.914 4.120 0.005 0.000 0.307 264 V C 0.145 176.255 176.094 0.027 0.000 1.051 264 V CA -0.548 61.773 62.300 0.035 0.000 0.893 264 V CB 1.703 33.545 31.823 0.032 0.000 0.999 264 V HN 0.954 nan 8.190 nan 0.000 0.426 265 T N 2.291 116.863 114.554 0.029 0.000 2.778 265 T HA 0.907 5.260 4.350 0.005 0.000 0.293 265 T C -1.424 173.296 174.700 0.032 0.000 1.144 265 T CA 0.140 62.255 62.100 0.026 0.000 1.010 265 T CB 2.032 70.914 68.868 0.023 0.000 1.325 265 T HN 1.277 nan 8.240 nan 0.000 0.515 266 A N 0.286 123.128 122.820 0.037 0.000 2.520 266 A HA 0.797 5.120 4.320 0.005 0.000 0.298 266 A C 0.200 177.825 177.584 0.068 0.000 1.051 266 A CA -0.235 51.833 52.037 0.051 0.000 0.690 266 A CB 1.213 20.239 19.000 0.043 0.000 1.281 266 A HN 1.171 nan 8.150 nan 0.000 0.402 267 G N -0.267 108.584 108.800 0.085 0.000 2.667 267 G HA2 0.523 4.486 3.960 0.005 0.000 0.250 267 G HA3 0.523 4.486 3.960 0.005 0.000 0.250 267 G C 1.119 176.095 174.900 0.127 0.000 1.212 267 G CA 0.236 45.392 45.100 0.094 0.000 0.874 267 G HN 1.791 nan 8.290 nan 0.000 0.561 268 A N -0.289 122.594 122.820 0.104 0.000 2.125 268 A HA 0.026 4.349 4.320 0.005 0.000 0.219 268 A C 2.294 179.965 177.584 0.145 0.000 1.156 268 A CA 2.082 54.182 52.037 0.104 0.000 0.671 268 A CB -0.299 18.714 19.000 0.023 0.000 0.794 268 A HN 1.124 nan 8.150 nan 0.000 0.459 269 S N -1.505 114.298 115.700 0.172 0.000 2.540 269 S HA 0.590 5.063 4.470 0.005 0.000 0.218 269 S C 0.600 175.435 174.600 0.391 0.000 0.977 269 S CA 0.227 58.536 58.200 0.182 0.000 0.918 269 S CB -0.040 63.247 63.200 0.146 0.000 0.806 269 S HN 0.772 nan 8.310 nan 0.000 0.496 270 A N 2.971 126.021 122.820 0.384 0.000 2.252 270 A HA 0.702 5.025 4.320 0.005 0.000 0.309 270 A C -2.817 174.849 177.584 0.137 0.000 1.285 270 A CA -1.850 50.354 52.037 0.279 0.000 0.900 270 A CB 0.104 19.189 19.000 0.142 0.000 1.157 270 A HN 0.203 nan 8.150 nan 0.000 0.536 271 P HA 0.044 nan 4.420 nan 0.000 0.268 271 P C 0.301 177.399 177.300 -0.338 0.000 1.205 271 P CA 0.177 63.005 63.100 -0.454 0.000 0.771 271 P CB 0.746 32.385 31.700 -0.101 0.000 0.858 272 D N 2.258 122.420 120.400 -0.396 0.000 2.182 272 D HA -0.186 4.457 4.640 0.005 0.000 0.201 272 D C 1.511 177.705 176.300 -0.178 0.000 0.986 272 D CA 0.964 54.828 54.000 -0.226 0.000 0.847 272 D CB -0.407 40.277 40.800 -0.193 0.000 0.942 272 D HN 0.214 nan 8.370 nan 0.000 0.467 273 I N 0.184 120.635 120.570 -0.198 0.000 2.335 273 I HA -0.194 3.979 4.170 0.005 0.000 0.251 273 I C 1.813 177.800 176.117 -0.216 0.000 1.129 273 I CA 1.158 62.349 61.300 -0.181 0.000 1.402 273 I CB -0.160 37.736 38.000 -0.175 0.000 1.069 273 I HN 0.165 nan 8.210 nan 0.000 0.424 274 L N -1.187 119.875 121.223 -0.269 0.000 2.093 274 L HA -0.165 4.178 4.340 0.005 0.000 0.208 274 L C 2.466 179.261 176.870 -0.124 0.000 1.085 274 L CA 0.836 55.538 54.840 -0.231 0.000 0.755 274 L CB -0.692 41.236 42.059 -0.218 0.000 0.904 274 L HN 0.080 nan 8.230 nan 0.000 0.435 275 V N -0.729 119.124 119.914 -0.102 0.000 2.358 275 V HA -0.232 3.891 4.120 0.005 0.000 0.246 275 V C 2.552 178.613 176.094 -0.055 0.000 1.047 275 V CA 1.353 63.617 62.300 -0.059 0.000 1.035 275 V CB -0.511 31.281 31.823 -0.050 0.000 0.658 275 V HN 0.458 nan 8.190 nan 0.000 0.452 276 Q N 0.302 120.060 119.800 -0.071 0.000 2.124 276 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 276 Q C 2.045 178.014 176.000 -0.053 0.000 0.977 276 Q CA 1.740 57.509 55.803 -0.057 0.000 0.850 276 Q CB -0.615 28.085 28.738 -0.063 0.000 0.901 276 Q HN 0.705 nan 8.270 nan 0.000 0.429 277 N N -0.297 118.361 118.700 -0.070 0.000 2.270 277 N HA -0.083 4.660 4.740 0.005 0.000 0.181 277 N C 1.771 177.255 175.510 -0.044 0.000 1.016 277 N CA 0.640 53.654 53.050 -0.061 0.000 0.870 277 N CB 0.032 38.471 38.487 -0.081 0.000 0.979 277 N HN -0.038 nan 8.380 nan 0.000 0.431 278 V N -0.077 119.814 119.914 -0.038 0.000 2.358 278 V HA -0.141 3.982 4.120 0.005 0.000 0.246 278 V C 2.072 178.161 176.094 -0.008 0.000 1.047 278 V CA 1.121 63.412 62.300 -0.015 0.000 1.035 278 V CB -0.331 31.493 31.823 0.001 0.000 0.658 278 V HN 0.131 nan 8.190 nan 0.000 0.452 279 V N 0.315 120.221 119.914 -0.013 0.000 2.343 279 V HA -0.242 3.881 4.120 0.005 0.000 0.247 279 V C 2.702 178.789 176.094 -0.012 0.000 1.051 279 V CA 1.966 64.261 62.300 -0.008 0.000 1.036 279 V CB -1.068 30.748 31.823 -0.011 0.000 0.654 279 V HN 0.559 nan 8.190 nan 0.000 0.451 280 A N 0.311 123.120 122.820 -0.019 0.000 1.933 280 A HA -0.267 4.056 4.320 0.005 0.000 0.218 280 A C 2.300 179.871 177.584 -0.021 0.000 1.175 280 A CA 2.214 54.239 52.037 -0.020 0.000 0.628 280 A CB -0.515 18.470 19.000 -0.025 0.000 0.814 280 A HN 0.458 nan 8.150 nan 0.000 0.444 281 R N 0.155 120.641 120.500 -0.023 0.000 2.066 281 R HA 0.032 4.375 4.340 0.005 0.000 0.232 281 R C 1.863 178.150 176.300 -0.022 0.000 1.131 281 R CA 1.623 57.706 56.100 -0.028 0.000 0.955 281 R CB -1.011 29.268 30.300 -0.034 0.000 0.851 281 R HN 0.497 nan 8.270 nan 0.000 0.432 282 L N 0.307 121.524 121.223 -0.010 0.000 2.127 282 L HA -0.200 4.143 4.340 0.005 0.000 0.211 282 L C 2.507 179.375 176.870 -0.004 0.000 1.089 282 L CA 1.635 56.474 54.840 -0.000 0.000 0.757 282 L CB -0.407 41.661 42.059 0.014 0.000 0.899 282 L HN 0.346 nan 8.230 nan 0.000 0.434 283 Q N -0.646 119.150 119.800 -0.007 0.000 2.167 283 Q HA -0.217 4.126 4.340 0.005 0.000 0.202 283 Q C 2.195 178.189 176.000 -0.011 0.000 0.970 283 Q CA 1.138 56.937 55.803 -0.007 0.000 0.855 283 Q CB -0.010 28.723 28.738 -0.008 0.000 0.911 283 Q HN 0.559 nan 8.270 nan 0.000 0.438 284 Q N -0.225 119.565 119.800 -0.017 0.000 2.291 284 Q HA -0.096 4.247 4.340 0.005 0.000 0.205 284 Q C 0.791 176.778 176.000 -0.022 0.000 0.970 284 Q CA 0.615 56.405 55.803 -0.021 0.000 0.876 284 Q CB 0.252 28.974 28.738 -0.027 0.000 0.935 284 Q HN 0.228 nan 8.270 nan 0.000 0.455 285 L N -0.979 120.232 121.223 -0.021 0.000 2.653 285 L HA 0.213 4.556 4.340 0.005 0.000 0.232 285 L C 1.089 177.953 176.870 -0.010 0.000 1.169 285 L CA 0.919 55.747 54.840 -0.020 0.000 0.951 285 L CB 0.330 42.375 42.059 -0.024 0.000 1.181 285 L HN 0.279 nan 8.230 nan 0.000 0.460 286 G N -1.853 106.942 108.800 -0.007 0.000 2.184 286 G HA2 -0.191 3.772 3.960 0.005 0.000 0.206 286 G HA3 -0.191 3.772 3.960 0.005 0.000 0.206 286 G C 0.709 175.610 174.900 0.002 0.000 0.995 286 G CA -0.319 44.780 45.100 -0.002 0.000 0.651 286 G HN 0.615 nan 8.290 nan 0.000 0.511 287 G N 0.295 109.097 108.800 0.003 0.000 2.503 287 G HA2 0.657 4.620 3.960 0.005 0.000 0.257 287 G HA3 0.657 4.620 3.960 0.005 0.000 0.257 287 G C 0.824 175.726 174.900 0.003 0.000 1.214 287 G CA 0.589 45.693 45.100 0.006 0.000 0.839 287 G HN 1.079 nan 8.290 nan 0.000 0.559 288 G N -0.445 108.358 108.800 0.004 0.000 2.630 288 G HA2 0.442 4.405 3.960 0.005 0.000 0.223 288 G HA3 0.442 4.405 3.960 0.005 0.000 0.223 288 G C -0.179 174.722 174.900 0.002 0.000 1.434 288 G CA -0.381 44.720 45.100 0.002 0.000 1.057 288 G HN 0.662 nan 8.290 nan 0.000 0.570 289 E N -0.152 120.049 120.200 0.001 0.000 2.384 289 E HA 0.438 4.791 4.350 0.005 0.000 0.266 289 E C 0.427 177.028 176.600 0.002 0.000 1.012 289 E CA 0.031 56.431 56.400 -0.000 0.000 0.901 289 E CB 0.699 30.399 29.700 -0.001 0.000 0.967 289 E HN 0.592 nan 8.360 nan 0.000 0.435 290 A N 5.318 128.139 122.820 0.000 0.000 2.454 290 A HA 0.309 4.632 4.320 0.005 0.000 0.260 290 A C -0.116 177.470 177.584 0.002 0.000 1.106 290 A CA -0.150 51.889 52.037 0.002 0.000 0.780 290 A CB -0.072 18.928 19.000 -0.000 0.000 1.044 290 A HN 0.661 nan 8.150 nan 0.000 0.498 291 I N 4.776 125.349 120.570 0.005 0.000 2.328 291 I HA 0.257 4.430 4.170 0.005 0.000 0.287 291 I C -2.366 173.755 176.117 0.006 0.000 1.012 291 I CA -2.043 59.260 61.300 0.005 0.000 1.195 291 I CB 1.961 39.965 38.000 0.006 0.000 1.350 291 I HN 0.394 nan 8.210 nan 0.000 0.464 292 P HA 0.248 nan 4.420 nan 0.000 0.282 292 P C -0.440 176.864 177.300 0.007 0.000 1.262 292 P CA -0.195 62.908 63.100 0.006 0.000 0.773 292 P CB 0.654 32.357 31.700 0.005 0.000 0.879 293 L N 2.752 123.981 121.223 0.009 0.000 2.453 293 L HA 0.191 4.534 4.340 0.005 0.000 0.261 293 L C 1.170 178.046 176.870 0.010 0.000 1.179 293 L CA -0.596 54.250 54.840 0.009 0.000 0.813 293 L CB 0.297 42.362 42.059 0.010 0.000 1.110 293 L HN 0.281 nan 8.230 nan 0.000 0.466 294 E N 1.210 121.415 120.200 0.010 0.000 2.373 294 E HA 0.446 4.799 4.350 0.005 0.000 0.267 294 E C 0.049 176.657 176.600 0.013 0.000 1.032 294 E CA 0.014 56.420 56.400 0.010 0.000 0.889 294 E CB 1.446 31.152 29.700 0.009 0.000 0.984 294 E HN 0.746 nan 8.360 nan 0.000 0.425 295 G N 1.099 109.907 108.800 0.015 0.000 2.645 295 G HA2 0.375 4.338 3.960 0.005 0.000 0.292 295 G HA3 0.375 4.338 3.960 0.005 0.000 0.292 295 G C -1.023 173.890 174.900 0.022 0.000 1.415 295 G CA -1.022 44.089 45.100 0.019 0.000 0.785 295 G HN 0.338 nan 8.290 nan 0.000 0.483 296 R N 0.719 121.235 120.500 0.027 0.000 2.458 296 R HA 0.233 4.576 4.340 0.005 0.000 0.303 296 R C 0.360 176.682 176.300 0.036 0.000 1.013 296 R CA 0.018 56.137 56.100 0.032 0.000 1.026 296 R CB 0.201 30.526 30.300 0.042 0.000 0.948 296 R HN 0.562 nan 8.270 nan 0.000 0.417 297 E N 3.131 123.347 120.200 0.027 0.000 2.338 297 E HA 0.030 4.383 4.350 0.005 0.000 0.272 297 E C -0.821 175.796 176.600 0.028 0.000 1.029 297 E CA -0.200 56.214 56.400 0.024 0.000 0.872 297 E CB 0.696 30.402 29.700 0.011 0.000 1.015 297 E HN 0.592 nan 8.360 nan 0.000 0.417 298 E N 2.593 122.816 120.200 0.037 0.000 2.191 298 E HA 0.180 4.533 4.350 0.005 0.000 0.274 298 E C -0.414 176.173 176.600 -0.022 0.000 0.948 298 E CA -0.561 55.860 56.400 0.035 0.000 0.802 298 E CB 1.148 30.929 29.700 0.135 0.000 1.137 298 E HN 0.553 nan 8.360 nan 0.000 0.397 299 N N 1.446 120.090 118.700 -0.094 0.000 2.184 299 N HA 0.157 4.900 4.740 0.005 0.000 0.234 299 N C -0.508 174.894 175.510 -0.180 0.000 1.282 299 N CA -0.229 52.758 53.050 -0.105 0.000 0.877 299 N CB 0.313 38.749 38.487 -0.084 0.000 1.184 299 N HN 0.304 nan 8.380 nan 0.000 0.510 300 I N 0.930 121.320 120.570 -0.300 0.000 2.474 300 I HA 0.346 4.519 4.170 0.005 0.000 0.287 300 I C -0.433 175.446 176.117 -0.396 0.000 1.048 300 I CA -0.915 60.118 61.300 -0.445 0.000 1.383 300 I CB 1.391 38.912 38.000 -0.799 0.000 1.412 300 I HN -0.194 nan 8.210 nan 0.000 0.531 301 V N 6.744 126.419 119.914 -0.399 0.000 2.760 301 V HA 0.413 4.536 4.120 0.005 0.000 0.309 301 V C -0.802 175.135 176.094 -0.263 0.000 1.077 301 V CA -0.610 61.528 62.300 -0.270 0.000 0.910 301 V CB 2.119 33.881 31.823 -0.102 0.000 1.008 301 V HN 0.411 nan 8.190 nan 0.000 0.424 302 F N 2.221 122.172 119.950 0.003 0.000 2.402 302 F HA 0.484 5.015 4.527 0.006 0.000 0.355 302 F C 0.744 176.543 175.800 -0.003 0.000 1.123 302 F CA -0.659 57.340 58.000 -0.002 0.000 1.021 302 F CB 1.534 40.535 39.000 0.002 0.000 1.160 302 F HN 0.483 nan 8.300 nan 0.000 0.451 303 E N 2.166 122.480 120.200 0.189 0.000 2.373 303 E HA 0.280 4.633 4.350 0.005 0.000 0.263 303 E C -0.399 176.243 176.600 0.070 0.000 1.073 303 E CA -0.713 55.745 56.400 0.097 0.000 0.894 303 E CB 1.556 31.295 29.700 0.065 0.000 1.008 303 E HN 0.462 nan 8.360 nan 0.000 0.420 304 V N 0.046 119.981 119.914 0.036 0.000 3.003 304 V HA 0.286 4.409 4.120 0.005 0.000 0.305 304 V C -2.019 174.075 176.094 0.001 0.000 1.078 304 V CA -1.767 60.537 62.300 0.007 0.000 1.083 304 V CB 0.186 31.994 31.823 -0.024 0.000 1.039 304 V HN 0.575 nan 8.190 nan 0.000 0.481 305 P HA 0.107 nan 4.420 nan 0.000 0.266 305 P C 0.518 177.817 177.300 -0.002 0.000 1.195 305 P CA -0.218 62.889 63.100 0.013 0.000 0.768 305 P CB 0.650 32.377 31.700 0.045 0.000 0.838 306 K N 2.462 122.869 120.400 0.013 0.000 2.160 306 K HA -0.216 4.107 4.320 0.005 0.000 0.206 306 K C 1.083 177.684 176.600 0.001 0.000 1.047 306 K CA 1.780 58.070 56.287 0.006 0.000 0.930 306 K CB -0.517 31.993 32.500 0.016 0.000 0.720 306 K HN 0.379 nan 8.250 nan 0.000 0.450 307 E N 0.622 120.838 120.200 0.027 0.000 2.472 307 E HA -0.041 4.312 4.350 0.005 0.000 0.200 307 E C 0.989 177.557 176.600 -0.052 0.000 1.046 307 E CA 0.616 57.048 56.400 0.054 0.000 0.871 307 E CB 0.008 29.823 29.700 0.192 0.000 0.806 307 E HN 0.372 nan 8.360 nan 0.000 0.533 308 L N 0.319 121.466 121.223 -0.128 0.000 3.267 308 L HA 0.254 4.597 4.340 0.005 0.000 0.289 308 L C 0.519 177.302 176.870 -0.145 0.000 1.260 308 L CA -0.327 54.379 54.840 -0.223 0.000 1.034 308 L CB 0.387 42.239 42.059 -0.345 0.000 1.413 308 L HN -0.076 nan 8.230 nan 0.000 0.594 309 R N 0.000 120.444 120.500 -0.093 0.000 2.786 309 R HA 0.000 4.343 4.340 0.005 0.000 0.208 309 R CA 0.000 56.059 56.100 -0.068 0.000 0.921 309 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535