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 3kem_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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 Q N 5.074 124.881 119.800 0.011 0.000 2.267 2 Q HA 0.581 4.921 4.340 -0.000 0.000 0.255 2 Q C -1.608 174.400 176.000 0.012 0.000 0.923 2 Q CA -0.343 55.466 55.803 0.010 0.000 0.925 2 Q CB 1.011 29.755 28.738 0.010 0.000 1.195 2 Q HN 0.767 nan 8.270 nan 0.000 0.417 3 I N 5.071 125.647 120.570 0.010 0.000 2.330 3 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 3 I C -0.957 175.167 176.117 0.011 0.000 1.001 3 I CA -0.806 60.501 61.300 0.011 0.000 1.193 3 I CB 1.019 39.023 38.000 0.007 0.000 1.345 3 I HN 0.526 nan 8.210 nan 0.000 0.461 4 L N 7.353 128.585 121.223 0.014 0.000 2.331 4 L HA 0.551 4.890 4.340 -0.000 0.000 0.275 4 L C -0.551 176.327 176.870 0.014 0.000 1.022 4 L CA -0.647 54.201 54.840 0.013 0.000 0.812 4 L CB 1.624 43.692 42.059 0.015 0.000 1.257 4 L HN 0.340 nan 8.230 nan 0.000 0.435 5 L N 2.182 123.412 121.223 0.012 0.000 2.341 5 L HA 0.742 5.082 4.340 -0.000 0.000 0.278 5 L C 0.142 177.020 176.870 0.014 0.000 1.005 5 L CA -0.431 54.416 54.840 0.012 0.000 0.818 5 L CB 1.514 43.577 42.059 0.007 0.000 1.259 5 L HN 0.706 nan 8.230 nan 0.000 0.418 6 A N 2.523 125.353 122.820 0.017 0.000 2.386 6 A HA 0.584 4.904 4.320 -0.000 0.000 0.248 6 A C -0.116 177.479 177.584 0.018 0.000 1.082 6 A CA -0.070 51.978 52.037 0.018 0.000 0.789 6 A CB 0.070 19.082 19.000 0.020 0.000 1.025 6 A HN 0.719 nan 8.150 nan 0.000 0.490 7 N N 1.196 119.908 118.700 0.019 0.000 2.519 7 N HA 0.462 5.202 4.740 -0.000 0.000 0.291 7 N C -3.101 172.424 175.510 0.026 0.000 1.107 7 N CA -1.494 51.569 53.050 0.022 0.000 0.904 7 N CB 2.472 40.970 38.487 0.018 0.000 1.500 7 N HN 0.382 nan 8.380 nan 0.000 0.510 8 P HA 0.407 nan 4.420 nan 0.000 0.276 8 P C -0.947 176.373 177.300 0.033 0.000 1.261 8 P CA -0.254 62.868 63.100 0.037 0.000 0.800 8 P CB 1.347 33.078 31.700 0.052 0.000 1.066 9 R N -1.751 118.772 120.500 0.039 0.000 2.716 9 R HA 0.636 4.976 4.340 -0.000 0.000 0.271 9 R C -0.006 176.331 176.300 0.062 0.000 1.028 9 R CA -0.338 55.787 56.100 0.042 0.000 0.883 9 R CB 0.378 30.697 30.300 0.030 0.000 1.250 9 R HN 0.723 nan 8.270 nan 0.000 0.465 10 G N 0.600 109.450 108.800 0.082 0.000 2.569 10 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.259 10 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.259 10 G C -0.667 174.387 174.900 0.256 0.000 1.263 10 G CA -0.024 45.162 45.100 0.144 0.000 0.928 10 G HN 0.494 nan 8.290 nan 0.000 0.572 11 F N 1.767 121.736 119.950 0.032 0.000 2.500 11 F HA 0.246 4.774 4.527 0.001 0.000 0.409 11 F C 1.977 177.797 175.800 0.033 0.000 0.982 11 F CA -0.109 57.913 58.000 0.037 0.000 1.163 11 F CB -0.974 38.053 39.000 0.044 0.000 0.942 11 F HN 0.847 nan 8.300 nan 0.000 0.535 12 C N 2.054 121.415 119.300 0.101 0.000 2.328 12 C HA 0.825 5.285 4.460 -0.000 0.000 0.378 12 C C 1.520 176.547 174.990 0.061 0.000 1.249 12 C CA -0.329 58.724 59.018 0.057 0.000 2.204 12 C CB 0.661 28.373 27.740 -0.046 0.000 2.218 12 C HN 0.948 nan 8.230 nan 0.000 0.564 13 A N 0.701 123.583 122.820 0.104 0.000 1.969 13 A HA 0.198 4.518 4.320 -0.000 0.000 0.218 13 A C 2.138 179.821 177.584 0.164 0.000 1.169 13 A CA 1.994 54.037 52.037 0.010 0.000 0.635 13 A CB -1.409 17.371 19.000 -0.366 0.000 0.810 13 A HN 1.394 nan 8.150 nan 0.000 0.445 14 G N -0.621 108.326 108.800 0.245 0.000 2.402 14 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.216 14 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.216 14 G C 1.498 176.405 174.900 0.011 0.000 1.162 14 G CA 1.140 46.382 45.100 0.237 0.000 0.777 14 G HN 0.281 nan 8.290 nan 0.000 0.539 15 V N 1.108 120.950 119.914 -0.119 0.000 2.358 15 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 15 V C 2.561 178.420 176.094 -0.391 0.000 1.047 15 V CA 2.207 64.317 62.300 -0.316 0.000 1.035 15 V CB -0.320 31.202 31.823 -0.502 0.000 0.658 15 V HN 0.336 nan 8.190 nan 0.000 0.452 16 D N 0.059 120.266 120.400 -0.321 0.000 2.104 16 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 16 D C 2.329 178.612 176.300 -0.028 0.000 0.994 16 D CA 1.771 55.688 54.000 -0.138 0.000 0.830 16 D CB -0.162 40.672 40.800 0.056 0.000 0.959 16 D HN 0.353 nan 8.370 nan 0.000 0.452 17 R N 0.072 120.583 120.500 0.018 0.000 2.070 17 R HA -0.117 4.223 4.340 -0.000 0.000 0.233 17 R C 2.225 178.531 176.300 0.010 0.000 1.137 17 R CA 1.743 57.873 56.100 0.050 0.000 0.945 17 R CB -0.452 29.920 30.300 0.119 0.000 0.845 17 R HN 0.131 nan 8.270 nan 0.000 0.430 18 A N 1.624 124.432 122.820 -0.020 0.000 1.873 18 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 18 A C 2.149 179.731 177.584 -0.004 0.000 1.193 18 A CA 1.713 53.739 52.037 -0.020 0.000 0.629 18 A CB -0.611 18.355 19.000 -0.058 0.000 0.826 18 A HN 0.361 nan 8.150 nan 0.000 0.447 19 I N 0.227 120.782 120.570 -0.026 0.000 2.127 19 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 19 I C 2.589 178.727 176.117 0.036 0.000 1.075 19 I CA 1.923 63.237 61.300 0.023 0.000 1.334 19 I CB -1.738 36.287 38.000 0.042 0.000 1.040 19 I HN 0.232 nan 8.210 nan 0.000 0.405 20 S N 0.716 116.434 115.700 0.030 0.000 2.419 20 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 20 S C 2.085 176.680 174.600 -0.009 0.000 1.019 20 S CA 1.037 59.251 58.200 0.023 0.000 0.982 20 S CB -0.280 62.937 63.200 0.028 0.000 0.789 20 S HN 0.362 nan 8.310 nan 0.000 0.490 21 I N 0.644 121.206 120.570 -0.014 0.000 2.252 21 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 21 I C 2.104 178.190 176.117 -0.051 0.000 1.102 21 I CA 0.871 62.140 61.300 -0.052 0.000 1.385 21 I CB -0.266 37.717 38.000 -0.028 0.000 1.064 21 I HN 0.156 nan 8.210 nan 0.000 0.414 22 V N 0.622 120.535 119.914 -0.003 0.000 2.307 22 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 22 V C 2.297 178.387 176.094 -0.007 0.000 1.045 22 V CA 1.795 64.097 62.300 0.003 0.000 1.024 22 V CB -0.691 31.154 31.823 0.036 0.000 0.651 22 V HN 0.418 nan 8.190 nan 0.000 0.449 23 E N 0.478 120.681 120.200 0.004 0.000 2.058 23 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 23 E C 2.110 178.699 176.600 -0.018 0.000 0.997 23 E CA 1.630 58.031 56.400 0.002 0.000 0.801 23 E CB -0.267 29.444 29.700 0.018 0.000 0.746 23 E HN 0.574 nan 8.360 nan 0.000 0.450 24 N N 0.766 119.444 118.700 -0.038 0.000 2.084 24 N HA -0.123 4.617 4.740 -0.000 0.000 0.190 24 N C 1.676 177.143 175.510 -0.072 0.000 1.030 24 N CA 1.366 54.376 53.050 -0.067 0.000 0.849 24 N CB -0.474 37.957 38.487 -0.092 0.000 1.012 24 N HN 0.158 nan 8.380 nan 0.000 0.423 25 A N 0.880 123.663 122.820 -0.061 0.000 1.908 25 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 25 A C 2.294 179.955 177.584 0.128 0.000 1.181 25 A CA 1.098 53.171 52.037 0.059 0.000 0.627 25 A CB -0.843 18.176 19.000 0.031 0.000 0.818 25 A HN 0.246 nan 8.150 nan 0.000 0.445 26 L N -0.993 120.255 121.223 0.042 0.000 2.046 26 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 26 L C 3.112 179.989 176.870 0.010 0.000 1.077 26 L CA 1.116 55.974 54.840 0.030 0.000 0.747 26 L CB -0.476 41.580 42.059 -0.006 0.000 0.896 26 L HN 0.446 nan 8.230 nan 0.000 0.432 27 A N -0.023 122.783 122.820 -0.022 0.000 1.898 27 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 27 A C 2.129 179.659 177.584 -0.090 0.000 1.181 27 A CA 1.307 53.317 52.037 -0.046 0.000 0.620 27 A CB -0.427 18.543 19.000 -0.051 0.000 0.819 27 A HN 0.285 nan 8.150 nan 0.000 0.442 28 I N -2.060 118.415 120.570 -0.158 0.000 2.353 28 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 28 I C 1.691 177.538 176.117 -0.450 0.000 1.119 28 I CA 1.449 62.533 61.300 -0.360 0.000 1.417 28 I CB -1.282 36.366 38.000 -0.587 0.000 1.078 28 I HN 0.431 nan 8.210 nan 0.000 0.421 29 Y N 0.644 120.941 120.300 -0.005 0.000 2.445 29 Y HA 0.487 5.036 4.550 -0.000 0.000 0.247 29 Y C 1.482 177.386 175.900 0.007 0.000 1.129 29 Y CA 0.120 58.229 58.100 0.015 0.000 1.251 29 Y CB -0.138 38.349 38.460 0.045 0.000 1.176 29 Y HN 0.226 nan 8.280 nan 0.000 0.522 30 G N 1.049 109.912 108.800 0.105 0.000 2.846 30 G HA2 0.017 3.977 3.960 -0.000 0.000 0.660 30 G HA3 0.017 3.977 3.960 -0.000 0.000 0.660 30 G C -0.111 174.823 174.900 0.057 0.000 1.464 30 G CA -0.753 44.382 45.100 0.058 0.000 0.891 30 G HN 0.598 nan 8.290 nan 0.000 0.552 31 A N 1.483 124.313 122.820 0.016 0.000 2.351 31 A HA 0.800 5.119 4.320 -0.000 0.000 0.257 31 A C -0.616 176.968 177.584 -0.002 0.000 1.087 31 A CA 0.047 52.074 52.037 -0.016 0.000 0.798 31 A CB 0.086 19.063 19.000 -0.039 0.000 1.033 31 A HN 1.112 nan 8.150 nan 0.000 0.488 32 P HA 0.632 nan 4.420 nan 0.000 0.285 32 P C -1.284 175.949 177.300 -0.112 0.000 1.269 32 P CA -0.413 62.607 63.100 -0.132 0.000 0.844 32 P CB 1.278 32.838 31.700 -0.233 0.000 1.094 33 I N 1.748 122.188 120.570 -0.216 0.000 2.447 33 I HA 0.239 4.408 4.170 -0.000 0.000 0.287 33 I C -0.481 175.474 176.117 -0.269 0.000 1.023 33 I CA -0.904 60.326 61.300 -0.117 0.000 1.083 33 I CB 1.123 39.084 38.000 -0.066 0.000 1.245 33 I HN 0.324 nan 8.210 nan 0.000 0.434 34 Y N 5.161 125.395 120.300 -0.110 0.000 2.304 34 Y HA 0.453 5.003 4.550 -0.000 0.000 0.328 34 Y C 0.442 176.275 175.900 -0.112 0.000 1.123 34 Y CA -0.480 57.547 58.100 -0.122 0.000 1.218 34 Y CB 1.292 39.711 38.460 -0.070 0.000 1.207 34 Y HN 0.190 nan 8.280 nan 0.000 0.495 35 V N 4.351 124.241 119.914 -0.041 0.000 2.531 35 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 35 V C -0.288 175.943 176.094 0.228 0.000 1.034 35 V CA -1.378 60.954 62.300 0.054 0.000 0.865 35 V CB 1.694 33.475 31.823 -0.070 0.000 0.995 35 V HN 0.673 nan 8.190 nan 0.000 0.424 36 R N 4.002 124.682 120.500 0.300 0.000 2.248 36 R HA 0.406 4.746 4.340 -0.000 0.000 0.337 36 R C -0.069 176.490 176.300 0.433 0.000 1.085 36 R CA 0.158 56.462 56.100 0.340 0.000 0.934 36 R CB -0.223 30.290 30.300 0.355 0.000 1.034 36 R HN 0.986 nan 8.270 nan 0.000 0.465 37 H N 1.126 120.361 119.070 0.276 0.000 4.850 37 H HA -0.184 4.372 4.556 -0.000 0.000 0.264 37 H C -1.230 174.281 175.328 0.305 0.000 0.536 37 H CA 0.806 56.993 56.048 0.231 0.000 0.699 37 H CB 0.119 29.988 29.762 0.179 0.000 0.876 37 H HN 0.808 nan 8.280 nan 0.000 0.309 38 E N 2.940 122.857 120.200 -0.470 0.000 2.558 38 E HA 0.044 4.394 4.350 -0.000 0.000 0.255 38 E C 1.190 177.809 176.600 0.032 0.000 0.968 38 E CA 0.550 56.708 56.400 -0.404 0.000 0.939 38 E CB 1.023 30.444 29.700 -0.465 0.000 0.921 38 E HN 0.440 nan 8.360 nan 0.000 0.477 39 V N 4.459 124.489 119.914 0.193 0.000 2.324 39 V HA -0.185 3.935 4.120 -0.000 0.000 0.250 39 V C 0.683 176.848 176.094 0.119 0.000 1.060 39 V CA 2.114 64.560 62.300 0.244 0.000 1.042 39 V CB 0.098 32.082 31.823 0.268 0.000 0.650 39 V HN 0.491 nan 8.190 nan 0.000 0.450 40 V N -3.492 116.477 119.914 0.092 0.000 3.114 40 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 40 V C -0.254 175.944 176.094 0.172 0.000 1.168 40 V CA -0.970 61.362 62.300 0.054 0.000 1.015 40 V CB 1.372 33.173 31.823 -0.037 0.000 1.050 40 V HN 0.368 nan 8.190 nan 0.000 0.433 41 H N 2.382 121.578 119.070 0.211 0.000 2.970 41 H HA 0.416 4.972 4.556 -0.001 0.000 0.226 41 H C -0.220 175.144 175.328 0.061 0.000 1.909 41 H CA 0.206 56.304 56.048 0.084 0.000 1.388 41 H CB -0.013 29.818 29.762 0.116 0.000 1.773 41 H HN 0.739 nan 8.280 nan 0.000 0.559 42 N N 0.739 119.525 118.700 0.143 0.000 2.454 42 N HA 0.056 4.796 4.740 -0.000 0.000 0.291 42 N C 0.978 176.526 175.510 0.064 0.000 1.079 42 N CA -0.801 52.327 53.050 0.129 0.000 0.893 42 N CB 1.116 39.718 38.487 0.191 0.000 1.512 42 N HN 0.386 nan 8.380 nan 0.000 0.497 43 R N 2.702 123.237 120.500 0.059 0.000 2.115 43 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 43 R C 1.199 177.529 176.300 0.050 0.000 1.111 43 R CA 1.162 57.272 56.100 0.016 0.000 0.976 43 R CB -0.550 29.765 30.300 0.025 0.000 0.870 43 R HN 0.662 nan 8.270 nan 0.000 0.445 44 Y N 1.642 121.955 120.300 0.022 0.000 2.200 44 Y HA -0.116 4.435 4.550 0.001 0.000 0.290 44 Y C 2.070 177.999 175.900 0.049 0.000 1.137 44 Y CA 1.524 59.645 58.100 0.034 0.000 1.163 44 Y CB -0.211 38.274 38.460 0.043 0.000 0.988 44 Y HN -0.110 nan 8.280 nan 0.000 0.518 45 V N -0.785 119.116 119.914 -0.021 0.000 2.358 45 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 45 V C 2.367 178.406 176.094 -0.091 0.000 1.047 45 V CA 1.735 63.997 62.300 -0.063 0.000 1.035 45 V CB -0.809 31.090 31.823 0.128 0.000 0.658 45 V HN 0.352 nan 8.190 nan 0.000 0.452 46 V N 0.138 119.979 119.914 -0.121 0.000 2.307 46 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 46 V C 2.291 178.326 176.094 -0.098 0.000 1.045 46 V CA 2.197 64.342 62.300 -0.258 0.000 1.024 46 V CB -0.694 30.815 31.823 -0.523 0.000 0.651 46 V HN 0.534 nan 8.190 nan 0.000 0.449 47 D N -0.219 120.117 120.400 -0.107 0.000 2.104 47 D HA -0.161 4.478 4.640 -0.000 0.000 0.194 47 D C 2.419 178.680 176.300 -0.065 0.000 0.994 47 D CA 1.797 55.765 54.000 -0.054 0.000 0.830 47 D CB -0.469 40.302 40.800 -0.048 0.000 0.959 47 D HN 0.391 nan 8.370 nan 0.000 0.452 48 S N -0.161 115.419 115.700 -0.200 0.000 2.359 48 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 48 S C 2.133 176.697 174.600 -0.060 0.000 1.039 48 S CA 1.010 59.082 58.200 -0.214 0.000 1.042 48 S CB -0.448 62.487 63.200 -0.442 0.000 0.915 48 S HN 0.215 nan 8.310 nan 0.000 0.439 49 L N 0.976 122.208 121.223 0.016 0.000 2.083 49 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 49 L C 2.932 179.858 176.870 0.093 0.000 1.083 49 L CA 1.719 56.614 54.840 0.092 0.000 0.752 49 L CB -0.544 41.654 42.059 0.231 0.000 0.899 49 L HN 0.378 nan 8.230 nan 0.000 0.433 50 R N 0.190 120.806 120.500 0.194 0.000 2.105 50 R HA -0.214 4.125 4.340 -0.000 0.000 0.239 50 R C 2.284 178.603 176.300 0.031 0.000 1.135 50 R CA 1.501 57.684 56.100 0.139 0.000 0.967 50 R CB -0.169 30.254 30.300 0.205 0.000 0.861 50 R HN 0.265 nan 8.270 nan 0.000 0.442 51 E N 0.898 121.110 120.200 0.020 0.000 2.268 51 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 51 E C 1.287 177.880 176.600 -0.011 0.000 0.995 51 E CA 0.985 57.385 56.400 -0.001 0.000 0.836 51 E CB 0.131 29.826 29.700 -0.008 0.000 0.763 51 E HN 0.390 nan 8.360 nan 0.000 0.491 52 R N -1.378 119.113 120.500 -0.015 0.000 2.317 52 R HA 0.120 4.459 4.340 -0.000 0.000 0.208 52 R C 1.324 177.600 176.300 -0.040 0.000 0.914 52 R CA 0.567 56.654 56.100 -0.022 0.000 1.060 52 R CB 0.548 30.838 30.300 -0.016 0.000 1.015 52 R HN 0.248 nan 8.270 nan 0.000 0.498 53 G N -0.020 108.744 108.800 -0.060 0.000 2.229 53 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.189 53 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.189 53 G C 0.173 174.964 174.900 -0.182 0.000 1.000 53 G CA -0.266 44.774 45.100 -0.099 0.000 0.663 53 G HN 0.421 nan 8.290 nan 0.000 0.493 54 A N 1.198 123.894 122.820 -0.207 0.000 2.477 54 A HA 0.597 4.917 4.320 -0.000 0.000 0.246 54 A C 0.240 177.509 177.584 -0.526 0.000 1.078 54 A CA 0.370 52.163 52.037 -0.408 0.000 0.770 54 A CB 0.127 18.840 19.000 -0.479 0.000 1.011 54 A HN 0.650 nan 8.150 nan 0.000 0.494 55 I N 2.910 123.085 120.570 -0.657 0.000 2.382 55 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 55 I C -0.966 174.865 176.117 -0.477 0.000 1.007 55 I CA -0.586 60.403 61.300 -0.518 0.000 1.142 55 I CB 0.459 38.066 38.000 -0.654 0.000 1.289 55 I HN 0.461 nan 8.210 nan 0.000 0.453 56 F N 7.347 127.282 119.950 -0.025 0.000 2.390 56 F HA 0.411 4.938 4.527 -0.000 0.000 0.361 56 F C 0.684 176.527 175.800 0.072 0.000 1.124 56 F CA -0.724 57.297 58.000 0.034 0.000 1.149 56 F CB 0.592 39.598 39.000 0.011 0.000 1.160 56 F HN 0.351 nan 8.300 nan 0.000 0.501 57 I N -0.976 119.742 120.570 0.247 0.000 3.076 57 I HA 0.529 4.699 4.170 -0.000 0.000 0.313 57 I C 0.598 176.840 176.117 0.208 0.000 1.053 57 I CA -0.624 60.803 61.300 0.213 0.000 1.048 57 I CB 1.078 39.208 38.000 0.217 0.000 1.264 57 I HN 0.514 nan 8.210 nan 0.000 0.498 58 E N -0.632 119.663 120.200 0.159 0.000 2.244 58 E HA 0.199 4.549 4.350 -0.000 0.000 0.196 58 E C -0.003 176.668 176.600 0.118 0.000 0.939 58 E CA 0.266 56.752 56.400 0.143 0.000 0.884 58 E CB 0.479 30.243 29.700 0.106 0.000 0.850 58 E HN 0.697 nan 8.360 nan 0.000 0.481 59 Q N 0.119 119.978 119.800 0.098 0.000 2.365 59 Q HA 0.330 4.669 4.340 -0.000 0.000 0.269 59 Q C 0.637 176.681 176.000 0.073 0.000 1.061 59 Q CA -0.381 55.467 55.803 0.075 0.000 0.816 59 Q CB 2.084 30.851 28.738 0.048 0.000 1.325 59 Q HN 0.158 nan 8.270 nan 0.000 0.446 60 I N 0.527 121.139 120.570 0.070 0.000 2.530 60 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 60 I C 1.558 177.678 176.117 0.004 0.000 1.179 60 I CA 0.946 62.278 61.300 0.052 0.000 1.440 60 I CB -0.126 37.916 38.000 0.069 0.000 1.087 60 I HN 0.585 nan 8.210 nan 0.000 0.440 61 S N 0.726 116.432 115.700 0.010 0.000 2.400 61 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 61 S C 1.623 176.212 174.600 -0.019 0.000 1.025 61 S CA 1.294 59.491 58.200 -0.006 0.000 0.993 61 S CB -0.340 62.863 63.200 0.005 0.000 0.808 61 S HN 0.576 nan 8.310 nan 0.000 0.478 62 E N 0.739 120.938 120.200 -0.002 0.000 2.482 62 E HA 0.048 4.398 4.350 -0.000 0.000 0.196 62 E C -0.362 176.188 176.600 -0.082 0.000 1.047 62 E CA 0.089 56.489 56.400 -0.000 0.000 0.869 62 E CB 0.076 29.812 29.700 0.061 0.000 0.836 62 E HN 0.236 nan 8.360 nan 0.000 0.520 63 V N 3.112 122.928 119.914 -0.164 0.000 2.432 63 V HA 0.179 4.298 4.120 -0.000 0.000 0.275 63 V C -2.108 173.778 176.094 -0.347 0.000 1.043 63 V CA -1.881 60.168 62.300 -0.419 0.000 0.925 63 V CB 0.930 32.536 31.823 -0.361 0.000 0.985 63 V HN -0.030 nan 8.190 nan 0.000 0.466 64 P HA 0.241 nan 4.420 nan 0.000 0.274 64 P C -0.690 176.488 177.300 -0.204 0.000 1.231 64 P CA -0.497 62.459 63.100 -0.239 0.000 0.790 64 P CB 0.504 32.090 31.700 -0.190 0.000 0.951 65 D N 0.198 120.521 120.400 -0.128 0.000 2.399 65 D HA 0.344 4.984 4.640 -0.000 0.000 0.241 65 D C 1.500 177.742 176.300 -0.097 0.000 1.133 65 D CA 1.694 55.631 54.000 -0.105 0.000 0.890 65 D CB -0.029 40.727 40.800 -0.073 0.000 1.201 65 D HN 0.629 nan 8.370 nan 0.000 0.432 66 G N 0.447 109.189 108.800 -0.096 0.000 2.205 66 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.261 66 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.261 66 G C 0.546 175.390 174.900 -0.093 0.000 0.980 66 G CA 0.352 45.402 45.100 -0.082 0.000 0.632 66 G HN 0.812 nan 8.290 nan 0.000 0.533 67 A N -0.437 122.311 122.820 -0.121 0.000 2.259 67 A HA 0.789 5.109 4.320 -0.000 0.000 0.278 67 A C 0.350 177.859 177.584 -0.125 0.000 1.107 67 A CA -0.097 51.880 52.037 -0.101 0.000 0.828 67 A CB 0.482 19.364 19.000 -0.197 0.000 1.111 67 A HN 0.770 nan 8.150 nan 0.000 0.498 68 I N 0.698 121.233 120.570 -0.059 0.000 2.354 68 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 68 I C -0.493 175.615 176.117 -0.016 0.000 0.989 68 I CA -0.156 61.081 61.300 -0.105 0.000 1.188 68 I CB 1.271 39.214 38.000 -0.096 0.000 1.342 68 I HN 0.428 nan 8.210 nan 0.000 0.457 69 L N 7.109 128.263 121.223 -0.115 0.000 2.346 69 L HA 0.602 4.942 4.340 -0.000 0.000 0.276 69 L C -1.095 175.686 176.870 -0.149 0.000 1.006 69 L CA -0.722 54.064 54.840 -0.090 0.000 0.817 69 L CB 1.967 43.933 42.059 -0.155 0.000 1.272 69 L HN 0.450 nan 8.230 nan 0.000 0.421 70 I N 4.186 124.730 120.570 -0.044 0.000 2.433 70 I HA 0.340 4.509 4.170 -0.000 0.000 0.292 70 I C -0.275 175.889 176.117 0.078 0.000 1.001 70 I CA -0.403 60.891 61.300 -0.009 0.000 1.119 70 I CB 1.643 39.696 38.000 0.088 0.000 1.289 70 I HN 0.442 nan 8.210 nan 0.000 0.438 71 F N 3.421 123.443 119.950 0.119 0.000 2.384 71 F HA 0.212 4.738 4.527 -0.001 0.000 0.338 71 F C 1.446 177.325 175.800 0.131 0.000 1.103 71 F CA -0.611 57.460 58.000 0.119 0.000 1.157 71 F CB 1.566 40.619 39.000 0.090 0.000 1.167 71 F HN 0.567 nan 8.300 nan 0.000 0.529 72 S N 2.260 118.192 115.700 0.386 0.000 2.596 72 S HA 0.251 4.721 4.470 -0.000 0.000 0.260 72 S C 1.045 175.725 174.600 0.132 0.000 1.336 72 S CA -0.326 58.050 58.200 0.294 0.000 0.993 72 S CB 1.340 64.832 63.200 0.486 0.000 0.923 72 S HN 0.786 nan 8.310 nan 0.000 0.567 73 A N 0.448 123.215 122.820 -0.088 0.000 2.019 73 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 73 A C 1.706 179.112 177.584 -0.296 0.000 1.164 73 A CA 1.644 53.536 52.037 -0.241 0.000 0.644 73 A CB -1.348 17.440 19.000 -0.354 0.000 0.805 73 A HN 1.000 nan 8.150 nan 0.000 0.449 74 H N -0.706 118.385 119.070 0.035 0.000 2.546 74 H HA 0.385 4.941 4.556 -0.000 0.000 0.277 74 H C 1.330 176.686 175.328 0.046 0.000 1.004 74 H CA 0.371 56.446 56.048 0.045 0.000 1.231 74 H CB -0.274 29.526 29.762 0.064 0.000 1.382 74 H HN 0.751 nan 8.280 nan 0.000 0.580 75 G N -0.234 108.633 108.800 0.111 0.000 2.707 75 G HA2 0.031 3.991 3.960 -0.000 0.000 0.686 75 G HA3 0.031 3.991 3.960 -0.000 0.000 0.686 75 G C -0.644 174.304 174.900 0.081 0.000 1.315 75 G CA -0.513 44.641 45.100 0.089 0.000 0.832 75 G HN 0.797 nan 8.290 nan 0.000 0.573 76 V N -2.475 117.449 119.914 0.016 0.000 3.078 76 V HA 0.979 5.099 4.120 -0.000 0.000 0.311 76 V C 0.626 176.645 176.094 -0.125 0.000 1.138 76 V CA 0.203 62.414 62.300 -0.148 0.000 1.007 76 V CB 1.431 32.949 31.823 -0.508 0.000 1.045 76 V HN 2.560 nan 8.190 nan 0.000 0.432 77 S N 1.408 117.017 115.700 -0.152 0.000 2.600 77 S HA 0.235 4.705 4.470 -0.000 0.000 0.265 77 S C 0.771 175.283 174.600 -0.146 0.000 1.325 77 S CA -0.230 57.879 58.200 -0.151 0.000 1.002 77 S CB 0.990 64.122 63.200 -0.114 0.000 0.921 77 S HN 0.832 nan 8.310 nan 0.000 0.554 78 Q N 0.636 120.364 119.800 -0.120 0.000 2.170 78 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 78 Q C 2.485 178.443 176.000 -0.070 0.000 0.976 78 Q CA 1.667 57.418 55.803 -0.087 0.000 0.858 78 Q CB -1.092 27.600 28.738 -0.077 0.000 0.907 78 Q HN 0.911 nan 8.270 nan 0.000 0.433 79 A N 0.241 123.019 122.820 -0.070 0.000 1.877 79 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 79 A C 2.423 179.978 177.584 -0.048 0.000 1.186 79 A CA 1.542 53.549 52.037 -0.050 0.000 0.620 79 A CB -0.668 18.305 19.000 -0.045 0.000 0.822 79 A HN 0.208 nan 8.150 nan 0.000 0.443 80 V N 0.028 119.893 119.914 -0.081 0.000 2.343 80 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 80 V C 2.658 178.708 176.094 -0.074 0.000 1.051 80 V CA 2.319 64.564 62.300 -0.092 0.000 1.036 80 V CB -0.822 30.893 31.823 -0.181 0.000 0.654 80 V HN 0.672 nan 8.190 nan 0.000 0.451 81 R N 0.329 120.754 120.500 -0.126 0.000 2.073 81 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 81 R C 2.217 178.562 176.300 0.075 0.000 1.134 81 R CA 1.879 57.978 56.100 -0.003 0.000 0.952 81 R CB -0.257 30.027 30.300 -0.027 0.000 0.850 81 R HN 0.526 nan 8.270 nan 0.000 0.433 82 N N 0.729 119.440 118.700 0.018 0.000 2.188 82 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 82 N C 1.528 177.052 175.510 0.023 0.000 1.018 82 N CA 1.197 54.256 53.050 0.016 0.000 0.858 82 N CB -0.196 38.288 38.487 -0.006 0.000 0.989 82 N HN 0.442 nan 8.380 nan 0.000 0.426 83 E N 0.812 121.027 120.200 0.025 0.000 2.077 83 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 83 E C 1.754 178.380 176.600 0.043 0.000 0.989 83 E CA 1.019 57.434 56.400 0.026 0.000 0.800 83 E CB 0.035 29.749 29.700 0.024 0.000 0.746 83 E HN 0.303 nan 8.360 nan 0.000 0.452 84 A N 1.355 124.234 122.820 0.099 0.000 1.898 84 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 84 A C 2.011 179.613 177.584 0.031 0.000 1.181 84 A CA 1.431 53.529 52.037 0.102 0.000 0.620 84 A CB -0.294 18.871 19.000 0.274 0.000 0.819 84 A HN 0.133 nan 8.150 nan 0.000 0.442 85 K N 0.509 120.934 120.400 0.042 0.000 2.211 85 K HA -0.093 4.226 4.320 -0.000 0.000 0.203 85 K C 2.036 178.628 176.600 -0.014 0.000 1.050 85 K CA 1.478 57.767 56.287 0.003 0.000 0.945 85 K CB -0.164 32.344 32.500 0.014 0.000 0.732 85 K HN 0.657 nan 8.250 nan 0.000 0.451 86 S N 0.166 115.861 115.700 -0.008 0.000 2.562 86 S HA 0.089 4.559 4.470 -0.000 0.000 0.221 86 S C 0.838 175.423 174.600 -0.025 0.000 0.975 86 S CA -0.180 58.011 58.200 -0.016 0.000 0.918 86 S CB 0.137 63.330 63.200 -0.011 0.000 0.772 86 S HN 0.026 nan 8.310 nan 0.000 0.531 87 R N 1.879 122.361 120.500 -0.031 0.000 2.573 87 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 87 R C -0.889 175.374 176.300 -0.063 0.000 1.009 87 R CA -0.598 55.475 56.100 -0.045 0.000 1.059 87 R CB 0.376 30.648 30.300 -0.047 0.000 1.112 87 R HN 0.178 nan 8.270 nan 0.000 0.517 88 D N 2.457 122.816 120.400 -0.068 0.000 2.558 88 D HA 0.226 4.866 4.640 -0.000 0.000 0.221 88 D C -0.680 175.558 176.300 -0.103 0.000 1.143 88 D CA 0.087 54.040 54.000 -0.077 0.000 1.010 88 D CB -0.534 40.227 40.800 -0.065 0.000 1.068 88 D HN 0.238 nan 8.370 nan 0.000 0.511 89 L N 0.737 121.885 121.223 -0.124 0.000 2.376 89 L HA 0.457 4.797 4.340 -0.000 0.000 0.258 89 L C 0.091 176.831 176.870 -0.217 0.000 1.013 89 L CA -1.007 53.734 54.840 -0.166 0.000 0.822 89 L CB 2.440 44.399 42.059 -0.167 0.000 1.388 89 L HN -0.136 nan 8.230 nan 0.000 0.413 90 T N 1.550 115.935 114.554 -0.281 0.000 2.733 90 T HA 0.407 4.757 4.350 -0.000 0.000 0.294 90 T C -0.574 173.783 174.700 -0.571 0.000 0.956 90 T CA -0.239 61.608 62.100 -0.421 0.000 0.987 90 T CB 1.598 70.198 68.868 -0.448 0.000 0.920 90 T HN 0.275 nan 8.240 nan 0.000 0.470 91 V N 5.183 124.709 119.914 -0.647 0.000 2.513 91 V HA 0.744 4.864 4.120 -0.000 0.000 0.299 91 V C -1.577 174.018 176.094 -0.831 0.000 1.035 91 V CA -0.824 61.069 62.300 -0.678 0.000 0.889 91 V CB 0.994 32.484 31.823 -0.554 0.000 0.988 91 V HN 0.760 nan 8.190 nan 0.000 0.440 92 F N 4.045 123.822 119.950 -0.289 0.000 2.507 92 F HA 0.485 5.012 4.527 0.000 0.000 0.325 92 F C -0.057 175.627 175.800 -0.194 0.000 1.116 92 F CA -1.011 56.886 58.000 -0.172 0.000 0.930 92 F CB 1.744 40.688 39.000 -0.094 0.000 1.146 92 F HN 0.448 nan 8.300 nan 0.000 0.447 93 D N 2.412 122.877 120.400 0.108 0.000 2.396 93 D HA 0.442 5.081 4.640 -0.000 0.000 0.225 93 D C 0.391 176.783 176.300 0.152 0.000 1.121 93 D CA -0.063 54.043 54.000 0.177 0.000 0.853 93 D CB 1.568 42.510 40.800 0.237 0.000 1.043 93 D HN 0.619 nan 8.370 nan 0.000 0.500 94 A N 3.244 126.159 122.820 0.159 0.000 2.278 94 A HA 0.120 4.439 4.320 -0.000 0.000 0.212 94 A C 1.005 178.613 177.584 0.040 0.000 1.213 94 A CA -0.157 51.931 52.037 0.086 0.000 0.840 94 A CB -0.299 18.750 19.000 0.083 0.000 0.866 94 A HN 0.486 nan 8.150 nan 0.000 0.489 95 T N 0.762 115.353 114.554 0.060 0.000 2.905 95 T HA 0.056 4.406 4.350 -0.000 0.000 0.299 95 T C 0.494 175.137 174.700 -0.095 0.000 1.024 95 T CA 0.286 62.371 62.100 -0.025 0.000 1.151 95 T CB -0.108 68.734 68.868 -0.043 0.000 0.987 95 T HN 0.470 nan 8.240 nan 0.000 0.535 96 C N 6.966 126.194 119.300 -0.121 0.000 2.653 96 C HA 0.173 4.632 4.460 -0.000 0.000 0.421 96 C C -0.739 174.116 174.990 -0.225 0.000 1.334 96 C CA -1.731 57.208 59.018 -0.132 0.000 1.885 96 C CB -0.022 27.686 27.740 -0.054 0.000 2.645 96 C HN 0.707 nan 8.230 nan 0.000 0.601 97 P HA -0.116 nan 4.420 nan 0.000 0.218 97 P C 1.314 178.463 177.300 -0.252 0.000 1.146 97 P CA 1.124 63.947 63.100 -0.463 0.000 0.813 97 P CB 0.033 31.151 31.700 -0.970 0.000 0.778 98 L N -1.738 119.412 121.223 -0.121 0.000 2.291 98 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 98 L C 2.181 179.027 176.870 -0.038 0.000 1.120 98 L CA 1.389 56.237 54.840 0.014 0.000 0.799 98 L CB -1.230 40.926 42.059 0.162 0.000 0.925 98 L HN -0.104 nan 8.230 nan 0.000 0.446 99 V N -1.600 118.248 119.914 -0.111 0.000 2.500 99 V HA -0.153 3.967 4.120 -0.000 0.000 0.243 99 V C 2.326 178.223 176.094 -0.329 0.000 1.039 99 V CA 1.581 63.777 62.300 -0.173 0.000 1.053 99 V CB -0.374 31.328 31.823 -0.202 0.000 0.695 99 V HN 0.379 nan 8.190 nan 0.000 0.463 100 T N -0.132 114.219 114.554 -0.340 0.000 2.759 100 T HA -0.265 4.085 4.350 -0.000 0.000 0.269 100 T C 1.939 176.577 174.700 -0.103 0.000 1.042 100 T CA 1.856 63.780 62.100 -0.293 0.000 1.140 100 T CB -0.208 68.548 68.868 -0.187 0.000 0.864 100 T HN 0.427 nan 8.240 nan 0.000 0.455 101 K N 0.821 121.173 120.400 -0.079 0.000 2.063 101 K HA -0.103 4.216 4.320 -0.000 0.000 0.208 101 K C 2.134 178.744 176.600 0.017 0.000 1.048 101 K CA 1.232 57.506 56.287 -0.021 0.000 0.928 101 K CB -0.220 32.272 32.500 -0.012 0.000 0.713 101 K HN 0.210 nan 8.250 nan 0.000 0.442 102 V N 0.853 120.786 119.914 0.031 0.000 2.427 102 V HA -0.198 3.921 4.120 -0.000 0.000 0.248 102 V C 2.090 178.277 176.094 0.155 0.000 1.051 102 V CA 1.789 64.137 62.300 0.079 0.000 1.048 102 V CB -0.806 31.072 31.823 0.093 0.000 0.666 102 V HN 0.362 nan 8.190 nan 0.000 0.456 103 H N -0.060 119.005 119.070 -0.008 0.000 2.289 103 H HA -0.162 4.394 4.556 -0.000 0.000 0.296 103 H C 2.329 177.650 175.328 -0.012 0.000 1.091 103 H CA 1.901 57.943 56.048 -0.009 0.000 1.274 103 H CB -0.484 29.269 29.762 -0.016 0.000 1.364 103 H HN 0.207 nan 8.280 nan 0.000 0.490 104 M N 0.308 119.980 119.600 0.121 0.000 2.144 104 M HA -0.142 4.338 4.480 -0.000 0.000 0.260 104 M C 1.861 178.175 176.300 0.024 0.000 1.067 104 M CA 1.305 56.634 55.300 0.049 0.000 1.095 104 M CB -0.600 32.016 32.600 0.026 0.000 1.365 104 M HN 0.284 nan 8.290 nan 0.000 0.406 105 E N 0.076 120.292 120.200 0.027 0.000 2.107 105 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 105 E C 2.391 179.002 176.600 0.018 0.000 0.982 105 E CA 0.901 57.306 56.400 0.008 0.000 0.809 105 E CB -0.437 29.259 29.700 -0.007 0.000 0.756 105 E HN 0.345 nan 8.360 nan 0.000 0.459 106 V N 1.583 121.518 119.914 0.035 0.000 2.358 106 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 106 V C 2.421 178.530 176.094 0.026 0.000 1.047 106 V CA 1.671 64.009 62.300 0.063 0.000 1.035 106 V CB -0.813 31.040 31.823 0.050 0.000 0.658 106 V HN 0.223 nan 8.190 nan 0.000 0.452 107 A N -0.023 122.785 122.820 -0.020 0.000 1.972 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 107 A C 2.386 179.922 177.584 -0.081 0.000 1.169 107 A CA 1.991 53.984 52.037 -0.072 0.000 0.635 107 A CB -0.509 18.461 19.000 -0.049 0.000 0.810 107 A HN 0.501 nan 8.150 nan 0.000 0.446 108 R N -0.374 120.102 120.500 -0.041 0.000 2.070 108 R HA -0.081 4.258 4.340 -0.000 0.000 0.232 108 R C 2.384 178.660 176.300 -0.041 0.000 1.138 108 R CA 1.522 57.599 56.100 -0.038 0.000 0.936 108 R CB -0.509 29.779 30.300 -0.019 0.000 0.839 108 R HN 0.395 nan 8.270 nan 0.000 0.429 109 A N 0.064 122.882 122.820 -0.003 0.000 1.917 109 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 109 A C 2.222 179.795 177.584 -0.019 0.000 1.182 109 A CA 2.188 54.251 52.037 0.043 0.000 0.633 109 A CB -0.982 18.101 19.000 0.139 0.000 0.819 109 A HN 0.519 nan 8.150 nan 0.000 0.448 110 S N -0.751 114.824 115.700 -0.208 0.000 2.368 110 S HA -0.169 4.300 4.470 -0.000 0.000 0.225 110 S C 2.029 176.432 174.600 -0.327 0.000 1.030 110 S CA 1.399 59.218 58.200 -0.635 0.000 0.999 110 S CB -0.327 62.380 63.200 -0.821 0.000 0.844 110 S HN 0.622 nan 8.310 nan 0.000 0.459 111 R N -0.014 120.369 120.500 -0.195 0.000 2.339 111 R HA 0.165 4.505 4.340 -0.000 0.000 0.199 111 R C 1.451 177.702 176.300 -0.080 0.000 1.018 111 R CA 0.540 56.566 56.100 -0.124 0.000 1.036 111 R CB 0.014 30.260 30.300 -0.090 0.000 0.899 111 R HN 0.308 nan 8.270 nan 0.000 0.473 112 R N -0.954 119.505 120.500 -0.067 0.000 2.543 112 R HA 0.134 4.474 4.340 -0.000 0.000 0.323 112 R C 0.749 177.044 176.300 -0.008 0.000 1.002 112 R CA 0.349 56.432 56.100 -0.028 0.000 1.106 112 R CB 1.160 31.453 30.300 -0.011 0.000 1.280 112 R HN 0.221 nan 8.270 nan 0.000 0.549 113 G N 1.709 110.494 108.800 -0.024 0.000 2.225 113 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.272 113 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.272 113 G C -0.162 174.791 174.900 0.088 0.000 0.996 113 G CA 0.650 45.763 45.100 0.021 0.000 0.710 113 G HN 0.423 nan 8.290 nan 0.000 0.522 114 E N 0.631 120.891 120.200 0.099 0.000 2.249 114 E HA 0.387 4.736 4.350 -0.000 0.000 0.280 114 E C 0.171 176.884 176.600 0.189 0.000 1.016 114 E CA -0.533 55.933 56.400 0.110 0.000 0.830 114 E CB 1.007 30.747 29.700 0.067 0.000 1.081 114 E HN 0.576 nan 8.360 nan 0.000 0.395 115 E N 1.178 121.451 120.200 0.122 0.000 2.383 115 E HA 0.199 4.548 4.350 -0.000 0.000 0.264 115 E C -0.671 175.948 176.600 0.032 0.000 1.050 115 E CA 0.104 56.549 56.400 0.074 0.000 0.896 115 E CB 1.025 30.807 29.700 0.137 0.000 0.982 115 E HN 0.222 nan 8.360 nan 0.000 0.424 116 S N 1.766 117.426 115.700 -0.066 0.000 2.542 116 S HA 0.504 4.974 4.470 -0.000 0.000 0.293 116 S C -0.787 173.825 174.600 0.019 0.000 1.089 116 S CA -0.756 57.434 58.200 -0.016 0.000 0.961 116 S CB 0.973 64.174 63.200 0.002 0.000 1.062 116 S HN 0.279 nan 8.310 nan 0.000 0.483 117 I N 2.611 123.228 120.570 0.079 0.000 2.406 117 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 117 I C -0.598 175.584 176.117 0.109 0.000 0.999 117 I CA -0.545 60.817 61.300 0.103 0.000 1.124 117 I CB 1.418 39.465 38.000 0.079 0.000 1.289 117 I HN 0.494 nan 8.210 nan 0.000 0.441 118 L N 6.813 128.073 121.223 0.061 0.000 2.296 118 L HA 0.523 4.863 4.340 -0.000 0.000 0.286 118 L C -0.939 175.942 176.870 0.017 0.000 1.023 118 L CA -0.827 54.043 54.840 0.050 0.000 0.812 118 L CB 1.727 43.793 42.059 0.013 0.000 1.223 118 L HN 0.371 nan 8.230 nan 0.000 0.421 119 I N 4.668 125.247 120.570 0.014 0.000 2.325 119 I HA 0.688 4.858 4.170 -0.000 0.000 0.291 119 I C 0.618 176.667 176.117 -0.114 0.000 1.019 119 I CA 0.135 61.398 61.300 -0.062 0.000 1.302 119 I CB 1.277 39.233 38.000 -0.072 0.000 1.401 119 I HN 0.654 nan 8.210 nan 0.000 0.485 120 G N 4.543 113.235 108.800 -0.181 0.000 2.441 120 G HA2 0.315 4.274 3.960 -0.000 0.000 0.294 120 G HA3 0.315 4.274 3.960 -0.000 0.000 0.294 120 G C -1.614 173.106 174.900 -0.300 0.000 1.393 120 G CA -0.780 44.147 45.100 -0.288 0.000 0.796 120 G HN 0.395 nan 8.290 nan 0.000 0.494 121 H N 0.351 119.416 119.070 -0.007 0.000 2.519 121 H HA 0.623 5.179 4.556 -0.000 0.000 0.316 121 H C 0.819 176.176 175.328 0.049 0.000 1.065 121 H CA 0.220 56.279 56.048 0.018 0.000 1.264 121 H CB 1.344 31.122 29.762 0.026 0.000 1.413 121 H HN 0.796 nan 8.280 nan 0.000 0.465 122 A N 1.955 124.863 122.820 0.147 0.000 2.540 122 A HA 0.390 4.710 4.320 -0.000 0.000 0.239 122 A C 1.484 179.128 177.584 0.099 0.000 1.061 122 A CA 0.868 52.961 52.037 0.094 0.000 0.758 122 A CB -0.368 18.668 19.000 0.061 0.000 0.991 122 A HN 1.029 nan 8.150 nan 0.000 0.502 123 G N 0.408 109.252 108.800 0.074 0.000 2.284 123 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.230 123 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.230 123 G C 0.457 175.388 174.900 0.051 0.000 1.021 123 G CA 0.394 45.522 45.100 0.047 0.000 0.619 123 G HN 1.310 nan 8.290 nan 0.000 0.510 124 H N 3.815 122.905 119.070 0.033 0.000 2.886 124 H HA 0.221 4.776 4.556 -0.001 0.000 0.329 124 H C -0.473 174.858 175.328 0.006 0.000 1.044 124 H CA -0.377 55.696 56.048 0.042 0.000 1.456 124 H CB 1.654 31.480 29.762 0.108 0.000 1.464 124 H HN 0.197 nan 8.280 nan 0.000 0.573 125 P HA -0.209 nan 4.420 nan 0.000 0.217 125 P C 1.228 178.603 177.300 0.126 0.000 1.148 125 P CA 1.368 64.391 63.100 -0.128 0.000 0.828 125 P CB 0.258 31.682 31.700 -0.458 0.000 0.783 126 E N -0.046 120.407 120.200 0.422 0.000 2.106 126 E HA -0.105 4.244 4.350 -0.000 0.000 0.192 126 E C 1.957 178.679 176.600 0.203 0.000 0.984 126 E CA 0.802 57.394 56.400 0.320 0.000 0.806 126 E CB -0.213 29.661 29.700 0.290 0.000 0.750 126 E HN -0.015 nan 8.360 nan 0.000 0.458 127 V N 1.457 121.482 119.914 0.185 0.000 2.358 127 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 127 V C 2.435 178.557 176.094 0.047 0.000 1.047 127 V CA 2.167 64.522 62.300 0.090 0.000 1.035 127 V CB -0.489 31.386 31.823 0.086 0.000 0.658 127 V HN 0.387 nan 8.190 nan 0.000 0.452 128 E N 0.361 120.585 120.200 0.041 0.000 2.051 128 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 128 E C 2.263 178.845 176.600 -0.031 0.000 0.991 128 E CA 1.511 57.906 56.400 -0.008 0.000 0.799 128 E CB -0.450 29.233 29.700 -0.027 0.000 0.748 128 E HN 0.554 nan 8.360 nan 0.000 0.449 129 G N -0.012 108.790 108.800 0.002 0.000 2.446 129 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 129 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 129 G C 1.632 176.404 174.900 -0.213 0.000 1.168 129 G CA 1.392 46.477 45.100 -0.024 0.000 0.771 129 G HN 0.288 nan 8.290 nan 0.000 0.551 130 T N 1.214 115.716 114.554 -0.087 0.000 2.701 130 T HA -0.045 4.304 4.350 -0.000 0.000 0.263 130 T C 2.528 177.137 174.700 -0.153 0.000 1.040 130 T CA 1.298 63.287 62.100 -0.185 0.000 1.147 130 T CB -0.227 68.673 68.868 0.053 0.000 0.865 130 T HN 0.156 nan 8.240 nan 0.000 0.426 131 M N 0.997 120.552 119.600 -0.075 0.000 2.279 131 M HA 0.001 4.481 4.480 -0.000 0.000 0.264 131 M C 2.440 178.703 176.300 -0.062 0.000 1.062 131 M CA 1.163 56.426 55.300 -0.062 0.000 1.099 131 M CB -0.431 32.134 32.600 -0.059 0.000 1.394 131 M HN 0.338 nan 8.290 nan 0.000 0.426 132 G N -0.493 108.244 108.800 -0.105 0.000 2.776 132 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.209 132 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.209 132 G C 1.324 176.145 174.900 -0.132 0.000 1.145 132 G CA 0.265 45.300 45.100 -0.107 0.000 0.791 132 G HN 0.364 nan 8.290 nan 0.000 0.530 133 Q N -0.850 118.853 119.800 -0.160 0.000 2.392 133 Q HA 0.135 4.475 4.340 -0.000 0.000 0.203 133 Q C -0.431 175.530 176.000 -0.066 0.000 0.917 133 Q CA -0.264 55.446 55.803 -0.154 0.000 0.939 133 Q CB 0.276 28.881 28.738 -0.223 0.000 1.063 133 Q HN 0.601 nan 8.270 nan 0.000 0.516 134 Y N 0.388 120.612 120.300 -0.128 0.000 2.326 134 Y HA 0.141 4.690 4.550 -0.000 0.000 0.337 134 Y C 0.923 176.764 175.900 -0.097 0.000 1.023 134 Y CA 0.114 58.150 58.100 -0.107 0.000 1.143 134 Y CB 1.141 39.529 38.460 -0.120 0.000 1.183 134 Y HN -0.115 nan 8.280 nan 0.000 0.485 135 S N 2.189 117.712 115.700 -0.295 0.000 3.039 135 S HA 0.025 4.495 4.470 -0.000 0.000 0.251 135 S C 0.181 174.700 174.600 -0.135 0.000 1.064 135 S CA -0.505 57.605 58.200 -0.150 0.000 0.822 135 S CB -0.249 62.860 63.200 -0.152 0.000 0.802 135 S HN 0.772 nan 8.310 nan 0.000 0.519 136 N N 3.630 122.157 118.700 -0.289 0.000 2.256 136 N HA -0.043 4.697 4.740 -0.000 0.000 0.277 136 N C -2.185 173.336 175.510 0.018 0.000 1.362 136 N CA -0.693 52.263 53.050 -0.157 0.000 0.861 136 N CB 0.828 39.174 38.487 -0.235 0.000 1.136 136 N HN 0.065 nan 8.380 nan 0.000 0.492 137 P HA -0.123 nan 4.420 nan 0.000 0.221 137 P C 0.214 177.547 177.300 0.054 0.000 1.150 137 P CA 1.054 64.178 63.100 0.039 0.000 0.800 137 P CB 0.224 31.932 31.700 0.013 0.000 0.787 138 E N -0.648 119.580 120.200 0.046 0.000 2.274 138 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 138 E C 1.556 178.208 176.600 0.086 0.000 0.996 138 E CA 0.716 57.146 56.400 0.050 0.000 0.840 138 E CB -0.287 29.431 29.700 0.029 0.000 0.772 138 E HN 0.276 nan 8.360 nan 0.000 0.491 139 G N 0.647 109.537 108.800 0.149 0.000 3.329 139 G HA2 0.540 4.500 3.960 -0.000 0.000 0.180 139 G HA3 0.540 4.500 3.960 -0.000 0.000 0.180 139 G C -0.022 174.956 174.900 0.130 0.000 1.640 139 G CA 0.164 45.395 45.100 0.218 0.000 1.018 139 G HN 0.296 nan 8.290 nan 0.000 0.581 140 G N -1.728 107.034 108.800 -0.063 0.000 2.473 140 G HA2 0.511 4.471 3.960 -0.000 0.000 0.298 140 G HA3 0.511 4.471 3.960 -0.000 0.000 0.298 140 G C -1.743 172.376 174.900 -1.301 0.000 1.575 140 G CA -0.518 44.224 45.100 -0.596 0.000 0.846 140 G HN 0.686 nan 8.290 nan 0.000 0.585 141 M N 1.649 120.422 119.600 -1.379 0.000 2.142 141 M HA 0.756 5.236 4.480 -0.000 0.000 0.299 141 M C -1.962 173.799 176.300 -0.897 0.000 0.960 141 M CA -1.086 53.577 55.300 -1.062 0.000 0.920 141 M CB 0.922 33.072 32.600 -0.749 0.000 1.541 141 M HN 0.480 nan 8.290 nan 0.000 0.429 142 Y N 4.035 124.209 120.300 -0.210 0.000 2.485 142 Y HA 0.757 5.306 4.550 -0.000 0.000 0.345 142 Y C -1.032 174.817 175.900 -0.085 0.000 0.998 142 Y CA -1.201 56.827 58.100 -0.121 0.000 1.059 142 Y CB 1.561 39.960 38.460 -0.101 0.000 1.234 142 Y HN 0.638 nan 8.280 nan 0.000 0.461 143 L N 3.982 125.257 121.223 0.087 0.000 2.329 143 L HA 0.866 5.206 4.340 -0.000 0.000 0.279 143 L C -1.005 175.884 176.870 0.030 0.000 1.014 143 L CA -0.832 54.029 54.840 0.035 0.000 0.814 143 L CB 1.562 43.629 42.059 0.013 0.000 1.257 143 L HN 0.511 nan 8.230 nan 0.000 0.424 144 V N 1.446 121.357 119.914 -0.005 0.000 2.638 144 V HA 0.628 4.748 4.120 -0.000 0.000 0.306 144 V C 0.030 176.083 176.094 -0.067 0.000 1.052 144 V CA -0.352 61.926 62.300 -0.037 0.000 0.885 144 V CB 1.613 33.400 31.823 -0.060 0.000 0.999 144 V HN 0.902 nan 8.190 nan 0.000 0.424 145 E N 2.642 122.807 120.200 -0.058 0.000 2.413 145 E HA 0.235 4.585 4.350 -0.000 0.000 0.203 145 E C 0.656 177.215 176.600 -0.068 0.000 0.957 145 E CA 0.808 57.177 56.400 -0.052 0.000 0.950 145 E CB 1.047 30.769 29.700 0.036 0.000 0.957 145 E HN 0.947 nan 8.360 nan 0.000 0.497 146 S N -0.787 114.848 115.700 -0.107 0.000 2.705 146 S HA 0.316 4.786 4.470 -0.000 0.000 0.280 146 S C -2.564 171.865 174.600 -0.284 0.000 1.174 146 S CA -1.247 56.864 58.200 -0.148 0.000 0.823 146 S CB 1.796 64.939 63.200 -0.095 0.000 1.162 146 S HN -0.325 nan 8.310 nan 0.000 0.487 147 P HA 0.008 nan 4.420 nan 0.000 0.218 147 P C 0.576 177.222 177.300 -1.090 0.000 1.149 147 P CA 1.078 63.699 63.100 -0.798 0.000 0.817 147 P CB -0.054 31.279 31.700 -0.611 0.000 0.785 148 D N -0.271 119.838 120.400 -0.486 0.000 2.092 148 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 148 D C 1.458 177.679 176.300 -0.132 0.000 0.994 148 D CA 1.213 55.112 54.000 -0.168 0.000 0.828 148 D CB -0.750 40.057 40.800 0.011 0.000 0.963 148 D HN 0.166 nan 8.370 nan 0.000 0.450 149 D N 0.516 120.831 120.400 -0.142 0.000 2.158 149 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 149 D C 2.314 178.558 176.300 -0.094 0.000 0.995 149 D CA 0.448 54.401 54.000 -0.079 0.000 0.846 149 D CB -0.250 40.508 40.800 -0.069 0.000 0.941 149 D HN 0.096 nan 8.370 nan 0.000 0.456 150 V N 0.051 119.819 119.914 -0.242 0.000 2.343 150 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 150 V C 2.210 178.270 176.094 -0.057 0.000 1.051 150 V CA 1.373 63.537 62.300 -0.227 0.000 1.036 150 V CB -0.770 30.754 31.823 -0.498 0.000 0.654 150 V HN 0.336 nan 8.190 nan 0.000 0.451 151 W N 0.271 121.525 121.300 -0.076 0.000 2.350 151 W HA -0.142 4.518 4.660 -0.000 0.000 0.289 151 W C 2.305 178.778 176.519 -0.075 0.000 1.215 151 W CA 0.524 57.812 57.345 -0.094 0.000 1.236 151 W CB -0.133 29.284 29.460 -0.071 0.000 1.130 151 W HN 0.174 nan 8.180 nan 0.000 0.541 152 K N -0.122 120.383 120.400 0.174 0.000 2.353 152 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 152 K C 0.679 177.314 176.600 0.059 0.000 1.031 152 K CA -0.210 56.134 56.287 0.095 0.000 1.079 152 K CB 0.212 32.758 32.500 0.075 0.000 0.857 152 K HN 0.053 nan 8.250 nan 0.000 0.535 153 L N 2.074 123.333 121.223 0.060 0.000 2.490 153 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 153 L C -0.614 176.288 176.870 0.053 0.000 1.201 153 L CA 0.774 55.638 54.840 0.040 0.000 0.869 153 L CB 0.740 42.850 42.059 0.085 0.000 1.123 153 L HN 0.012 nan 8.230 nan 0.000 0.484 154 T N 4.643 119.163 114.554 -0.056 0.000 2.840 154 T HA 0.498 4.847 4.350 -0.000 0.000 0.287 154 T C -0.369 174.195 174.700 -0.228 0.000 0.991 154 T CA -0.430 61.637 62.100 -0.054 0.000 0.964 154 T CB 1.542 70.400 68.868 -0.017 0.000 0.954 154 T HN 0.479 nan 8.240 nan 0.000 0.438 155 V N 1.940 121.738 119.914 -0.194 0.000 3.204 155 V HA 0.653 4.773 4.120 -0.000 0.000 0.316 155 V C 0.829 176.879 176.094 -0.073 0.000 1.160 155 V CA -0.860 61.268 62.300 -0.287 0.000 1.044 155 V CB 1.849 33.426 31.823 -0.411 0.000 1.136 155 V HN 0.690 nan 8.190 nan 0.000 0.455 156 K N 0.245 120.638 120.400 -0.012 0.000 2.128 156 K HA 0.196 4.516 4.320 -0.000 0.000 0.202 156 K C 0.397 177.007 176.600 0.017 0.000 1.050 156 K CA 1.055 57.358 56.287 0.027 0.000 0.966 156 K CB 0.079 32.617 32.500 0.064 0.000 0.759 156 K HN 0.702 nan 8.250 nan 0.000 0.454 157 N N 1.184 119.885 118.700 0.002 0.000 2.640 157 N HA -0.001 4.739 4.740 -0.000 0.000 0.262 157 N C -0.533 174.961 175.510 -0.026 0.000 1.174 157 N CA -0.044 53.009 53.050 0.005 0.000 0.791 157 N CB 0.991 39.488 38.487 0.018 0.000 1.279 157 N HN 0.128 nan 8.380 nan 0.000 0.535 158 E N 0.552 120.744 120.200 -0.014 0.000 2.516 158 E HA -0.100 4.250 4.350 -0.000 0.000 0.199 158 E C 0.710 177.321 176.600 0.018 0.000 1.069 158 E CA 0.403 56.781 56.400 -0.036 0.000 0.876 158 E CB 0.396 30.190 29.700 0.157 0.000 0.843 158 E HN 0.627 nan 8.360 nan 0.000 0.530 159 E N 1.813 122.027 120.200 0.023 0.000 2.250 159 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 159 E C 0.195 176.808 176.600 0.020 0.000 0.986 159 E CA 0.434 56.854 56.400 0.033 0.000 0.849 159 E CB 0.362 30.081 29.700 0.032 0.000 0.797 159 E HN 0.051 nan 8.360 nan 0.000 0.482 160 K N 1.337 121.740 120.400 0.006 0.000 2.606 160 K HA 0.356 4.676 4.320 -0.000 0.000 0.196 160 K C -1.028 175.568 176.600 -0.008 0.000 1.048 160 K CA -0.167 56.126 56.287 0.008 0.000 1.017 160 K CB 1.284 33.795 32.500 0.018 0.000 1.413 160 K HN 0.036 nan 8.250 nan 0.000 0.568 161 L N 1.144 122.354 121.223 -0.022 0.000 2.388 161 L HA 0.553 4.893 4.340 -0.000 0.000 0.264 161 L C -0.964 175.906 176.870 0.001 0.000 0.998 161 L CA -0.408 54.401 54.840 -0.052 0.000 0.817 161 L CB 2.174 44.117 42.059 -0.193 0.000 1.338 161 L HN 0.530 nan 8.230 nan 0.000 0.414 162 S N 1.863 117.575 115.700 0.020 0.000 2.618 162 S HA 0.772 5.242 4.470 -0.000 0.000 0.277 162 S C -0.948 173.717 174.600 0.109 0.000 1.138 162 S CA -0.701 57.520 58.200 0.035 0.000 0.844 162 S CB 2.073 65.261 63.200 -0.019 0.000 1.127 162 S HN 0.563 nan 8.310 nan 0.000 0.474 163 F N -0.656 119.290 119.950 -0.007 0.000 2.629 163 F HA 0.976 5.503 4.527 -0.001 0.000 0.316 163 F C -1.229 174.572 175.800 0.002 0.000 1.081 163 F CA -1.281 56.714 58.000 -0.007 0.000 0.954 163 F CB 1.271 40.267 39.000 -0.006 0.000 1.337 163 F HN 0.620 nan 8.300 nan 0.000 0.474 164 M N 0.986 120.706 119.600 0.199 0.000 2.755 164 M HA 0.713 5.193 4.480 -0.000 0.000 0.273 164 M C -0.666 175.751 176.300 0.194 0.000 1.278 164 M CA -0.344 55.006 55.300 0.084 0.000 0.819 164 M CB 2.570 35.188 32.600 0.030 0.000 1.694 164 M HN 0.888 nan 8.290 nan 0.000 0.460 165 T N -2.624 112.000 114.554 0.115 0.000 2.883 165 T HA 0.613 4.963 4.350 -0.000 0.000 0.301 165 T C -0.979 173.736 174.700 0.025 0.000 1.158 165 T CA -0.988 61.157 62.100 0.076 0.000 1.007 165 T CB 1.692 70.612 68.868 0.086 0.000 1.186 165 T HN 0.719 nan 8.240 nan 0.000 0.499 166 Q N 0.371 120.156 119.800 -0.026 0.000 2.421 166 Q HA 0.262 4.602 4.340 -0.000 0.000 0.255 166 Q C 1.362 177.342 176.000 -0.033 0.000 1.013 166 Q CA 0.420 56.193 55.803 -0.049 0.000 0.895 166 Q CB 0.851 29.509 28.738 -0.134 0.000 1.271 166 Q HN 0.962 nan 8.270 nan 0.000 0.460 167 T N -2.220 112.320 114.554 -0.024 0.000 3.067 167 T HA -0.052 4.298 4.350 -0.000 0.000 0.261 167 T C 1.208 175.894 174.700 -0.023 0.000 1.110 167 T CA 1.000 63.093 62.100 -0.011 0.000 1.113 167 T CB -0.124 68.744 68.868 0.000 0.000 0.917 167 T HN 0.702 nan 8.240 nan 0.000 0.499 168 T N -0.026 114.506 114.554 -0.037 0.000 3.215 168 T HA 0.502 4.852 4.350 -0.000 0.000 0.271 168 T C 0.442 175.142 174.700 -0.000 0.000 1.012 168 T CA -0.668 61.421 62.100 -0.018 0.000 0.899 168 T CB -0.498 68.368 68.868 -0.002 0.000 1.089 168 T HN 0.305 nan 8.240 nan 0.000 0.552 169 L N 1.714 122.927 121.223 -0.017 0.000 2.476 169 L HA 0.370 4.710 4.340 -0.000 0.000 0.255 169 L C 1.077 177.959 176.870 0.020 0.000 1.218 169 L CA -0.747 54.093 54.840 0.001 0.000 0.819 169 L CB 0.387 42.408 42.059 -0.064 0.000 1.119 169 L HN 0.251 nan 8.230 nan 0.000 0.485 170 S N -0.029 115.694 115.700 0.039 0.000 2.488 170 S HA 0.101 4.571 4.470 -0.000 0.000 0.278 170 S C 1.064 175.669 174.600 0.009 0.000 1.259 170 S CA -0.822 57.394 58.200 0.026 0.000 1.061 170 S CB 0.974 64.194 63.200 0.033 0.000 0.910 170 S HN 0.382 nan 8.310 nan 0.000 0.491 171 V N 4.916 124.834 119.914 0.008 0.000 2.287 171 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 171 V C 2.152 178.248 176.094 0.003 0.000 1.053 171 V CA 2.253 64.558 62.300 0.007 0.000 1.027 171 V CB -0.752 31.077 31.823 0.011 0.000 0.646 171 V HN 0.797 nan 8.190 nan 0.000 0.447 172 D N 0.015 120.416 120.400 0.002 0.000 2.084 172 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 172 D C 1.952 178.246 176.300 -0.010 0.000 0.990 172 D CA 1.560 55.558 54.000 -0.002 0.000 0.826 172 D CB -0.446 40.354 40.800 -0.001 0.000 0.971 172 D HN 0.420 nan 8.370 nan 0.000 0.453 173 D N -0.249 120.146 120.400 -0.009 0.000 2.117 173 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 173 D C 1.992 178.267 176.300 -0.041 0.000 0.987 173 D CA 1.094 55.083 54.000 -0.019 0.000 0.829 173 D CB -0.587 40.213 40.800 0.000 0.000 0.961 173 D HN 0.144 nan 8.370 nan 0.000 0.460 174 T N -0.312 114.220 114.554 -0.037 0.000 2.788 174 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 174 T C 2.006 176.668 174.700 -0.063 0.000 1.044 174 T CA 1.455 63.521 62.100 -0.056 0.000 1.139 174 T CB -0.321 68.528 68.868 -0.031 0.000 0.867 174 T HN 0.059 nan 8.240 nan 0.000 0.454 175 S N 0.791 116.468 115.700 -0.037 0.000 2.383 175 S HA -0.173 4.296 4.470 -0.000 0.000 0.229 175 S C 1.729 176.295 174.600 -0.057 0.000 1.030 175 S CA 1.395 59.575 58.200 -0.033 0.000 1.002 175 S CB -0.505 62.688 63.200 -0.011 0.000 0.829 175 S HN 0.390 nan 8.310 nan 0.000 0.467 176 D N 0.667 121.030 120.400 -0.061 0.000 2.117 176 D HA -0.049 4.591 4.640 -0.000 0.000 0.198 176 D C 2.119 178.336 176.300 -0.139 0.000 0.982 176 D CA 1.090 55.045 54.000 -0.074 0.000 0.828 176 D CB -0.652 40.112 40.800 -0.060 0.000 0.967 176 D HN 0.302 nan 8.370 nan 0.000 0.464 177 V N 1.746 121.560 119.914 -0.167 0.000 2.295 177 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 177 V C 2.480 178.407 176.094 -0.278 0.000 1.049 177 V CA 1.011 63.166 62.300 -0.243 0.000 1.024 177 V CB -0.315 31.380 31.823 -0.213 0.000 0.648 177 V HN 0.170 nan 8.190 nan 0.000 0.447 178 I N 0.367 120.782 120.570 -0.258 0.000 2.163 178 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 178 I C 2.349 178.340 176.117 -0.211 0.000 1.085 178 I CA 1.794 62.897 61.300 -0.329 0.000 1.347 178 I CB -1.482 36.384 38.000 -0.223 0.000 1.044 178 I HN 0.344 nan 8.210 nan 0.000 0.408 179 D N 1.124 121.449 120.400 -0.125 0.000 2.133 179 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 179 D C 2.268 178.537 176.300 -0.051 0.000 0.997 179 D CA 1.774 55.740 54.000 -0.057 0.000 0.840 179 D CB -0.148 40.640 40.800 -0.021 0.000 0.947 179 D HN 0.357 nan 8.370 nan 0.000 0.452 180 A N 0.532 123.268 122.820 -0.140 0.000 1.902 180 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 180 A C 2.431 179.917 177.584 -0.162 0.000 1.181 180 A CA 0.885 52.789 52.037 -0.222 0.000 0.623 180 A CB -0.789 17.743 19.000 -0.780 0.000 0.818 180 A HN 0.211 nan 8.150 nan 0.000 0.443 181 L N -1.199 119.909 121.223 -0.192 0.000 2.012 181 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 181 L C 2.888 179.777 176.870 0.032 0.000 1.073 181 L CA 1.663 56.460 54.840 -0.071 0.000 0.748 181 L CB -0.385 41.550 42.059 -0.207 0.000 0.891 181 L HN 0.354 nan 8.230 nan 0.000 0.431 182 R N -0.380 120.117 120.500 -0.006 0.000 2.148 182 R HA -0.117 4.223 4.340 -0.000 0.000 0.227 182 R C 2.240 178.571 176.300 0.053 0.000 1.103 182 R CA 0.946 57.079 56.100 0.055 0.000 0.983 182 R CB -0.028 30.299 30.300 0.045 0.000 0.874 182 R HN 0.304 nan 8.270 nan 0.000 0.451 183 K N -0.318 120.108 120.400 0.043 0.000 2.167 183 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 183 K C 2.063 178.663 176.600 -0.001 0.000 1.052 183 K CA 0.808 57.123 56.287 0.047 0.000 0.956 183 K CB 0.123 32.685 32.500 0.104 0.000 0.735 183 K HN -0.095 nan 8.250 nan 0.000 0.451 184 R N 0.272 120.735 120.500 -0.063 0.000 2.100 184 R HA 0.034 4.373 4.340 -0.000 0.000 0.220 184 R C -0.036 175.970 176.300 -0.490 0.000 1.091 184 R CA 1.161 57.062 56.100 -0.330 0.000 0.986 184 R CB 0.219 30.200 30.300 -0.531 0.000 0.888 184 R HN -0.036 nan 8.270 nan 0.000 0.444 185 F N 1.664 121.638 119.950 0.041 0.000 2.531 185 F HA 0.406 4.932 4.527 -0.001 0.000 0.333 185 F C -1.604 174.219 175.800 0.039 0.000 1.292 185 F CA -2.252 55.767 58.000 0.031 0.000 1.184 185 F CB 1.958 40.971 39.000 0.022 0.000 1.426 185 F HN 0.008 nan 8.300 nan 0.000 0.559 186 P HA -0.212 nan 4.420 nan 0.000 0.222 186 P C 0.945 178.318 177.300 0.122 0.000 1.142 186 P CA 1.315 64.485 63.100 0.117 0.000 0.788 186 P CB 0.356 32.101 31.700 0.074 0.000 0.767 187 K N -0.746 119.739 120.400 0.141 0.000 2.358 187 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 187 K C 1.043 177.710 176.600 0.112 0.000 1.025 187 K CA -0.849 55.503 56.287 0.108 0.000 1.104 187 K CB -0.210 32.342 32.500 0.087 0.000 0.855 187 K HN 0.294 nan 8.250 nan 0.000 0.531 188 I N 1.524 122.190 120.570 0.159 0.000 2.692 188 I HA -0.059 4.111 4.170 -0.000 0.000 0.284 188 I C -0.539 175.685 176.117 0.179 0.000 1.159 188 I CA -0.053 61.347 61.300 0.166 0.000 1.423 188 I CB 0.662 38.807 38.000 0.242 0.000 1.380 188 I HN -0.283 nan 8.210 nan 0.000 0.580 189 V N 6.697 126.689 119.914 0.130 0.000 2.680 189 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 189 V C 0.382 176.394 176.094 -0.136 0.000 1.052 189 V CA -0.065 62.262 62.300 0.045 0.000 0.908 189 V CB 1.369 33.192 31.823 -0.001 0.000 1.001 189 V HN 1.004 nan 8.190 nan 0.000 0.431 190 G N 3.537 112.159 108.800 -0.297 0.000 2.731 190 G HA2 0.697 4.657 3.960 -0.000 0.000 0.309 190 G HA3 0.697 4.657 3.960 -0.000 0.000 0.309 190 G C -3.056 171.592 174.900 -0.420 0.000 1.273 190 G CA -0.636 43.975 45.100 -0.816 0.000 0.798 190 G HN 0.573 nan 8.290 nan 0.000 0.509 191 P HA 0.243 nan 4.420 nan 0.000 0.282 191 P C 0.409 177.678 177.300 -0.052 0.000 1.286 191 P CA -0.427 62.580 63.100 -0.156 0.000 0.777 191 P CB 1.321 32.954 31.700 -0.113 0.000 1.184 192 R N -0.495 120.002 120.500 -0.005 0.000 2.120 192 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 192 R C 2.018 178.359 176.300 0.068 0.000 1.123 192 R CA 1.660 57.778 56.100 0.030 0.000 0.975 192 R CB -0.040 30.277 30.300 0.027 0.000 0.866 192 R HN 0.531 nan 8.270 nan 0.000 0.446 193 K N -0.749 119.700 120.400 0.080 0.000 2.797 193 K HA -0.003 4.317 4.320 -0.000 0.000 0.234 193 K C -0.849 175.859 176.600 0.180 0.000 1.805 193 K CA 0.579 56.939 56.287 0.120 0.000 1.052 193 K CB 0.745 33.293 32.500 0.080 0.000 2.129 193 K HN 0.063 nan 8.250 nan 0.000 0.412 194 D N -1.327 119.147 120.400 0.124 0.000 2.895 194 D HA 0.228 4.868 4.640 -0.000 0.000 0.320 194 D C -0.662 175.683 176.300 0.075 0.000 1.249 194 D CA -0.584 53.504 54.000 0.146 0.000 0.997 194 D CB 0.550 41.424 40.800 0.123 0.000 1.430 194 D HN -0.035 nan 8.370 nan 0.000 0.558 195 D N -0.442 120.000 120.400 0.071 0.000 2.462 195 D HA 0.182 4.822 4.640 -0.000 0.000 0.221 195 D C 0.067 176.392 176.300 0.042 0.000 1.173 195 D CA -0.097 53.931 54.000 0.045 0.000 0.831 195 D CB 0.392 41.214 40.800 0.037 0.000 1.001 195 D HN 0.278 nan 8.370 nan 0.000 0.499 196 I N 2.600 123.194 120.570 0.041 0.000 2.598 196 I HA -0.024 4.146 4.170 -0.000 0.000 0.284 196 I C 1.665 177.802 176.117 0.033 0.000 1.140 196 I CA -0.664 60.651 61.300 0.024 0.000 1.420 196 I CB -0.389 37.623 38.000 0.019 0.000 1.387 196 I HN 0.100 nan 8.210 nan 0.000 0.553 197 C N 6.647 125.956 119.300 0.015 0.000 2.649 197 C HA 0.162 4.622 4.460 -0.000 0.000 0.377 197 C C 1.936 176.915 174.990 -0.019 0.000 1.321 197 C CA -0.544 58.495 59.018 0.034 0.000 2.368 197 C CB -0.096 27.642 27.740 -0.005 0.000 2.597 197 C HN 0.862 nan 8.230 nan 0.000 0.678 198 Y N 1.036 121.354 120.300 0.029 0.000 2.165 198 Y HA 0.019 4.569 4.550 -0.001 0.000 0.286 198 Y C 2.163 178.072 175.900 0.015 0.000 1.155 198 Y CA 1.748 59.859 58.100 0.017 0.000 1.164 198 Y CB -1.391 37.072 38.460 0.004 0.000 0.978 198 Y HN 0.746 nan 8.280 nan 0.000 0.513 199 A N 0.884 122.873 122.820 -1.385 0.000 1.883 199 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 199 A C 2.230 179.617 177.584 -0.329 0.000 1.186 199 A CA 2.580 54.082 52.037 -0.893 0.000 0.624 199 A CB -1.493 17.008 19.000 -0.832 0.000 0.822 199 A HN 0.586 nan 8.150 nan 0.000 0.444 200 T N -0.325 114.085 114.554 -0.240 0.000 2.708 200 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 200 T C 2.035 176.697 174.700 -0.063 0.000 1.037 200 T CA 1.904 63.941 62.100 -0.105 0.000 1.146 200 T CB -0.638 68.189 68.868 -0.067 0.000 0.865 200 T HN 0.552 nan 8.240 nan 0.000 0.435 201 T N 2.658 117.180 114.554 -0.053 0.000 2.652 201 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 201 T C 2.073 176.770 174.700 -0.003 0.000 1.039 201 T CA 1.236 63.330 62.100 -0.010 0.000 1.153 201 T CB -0.456 68.424 68.868 0.020 0.000 0.863 201 T HN 0.293 nan 8.240 nan 0.000 0.428 202 N N 0.963 119.659 118.700 -0.008 0.000 2.084 202 N HA -0.033 4.707 4.740 -0.000 0.000 0.190 202 N C 2.017 177.529 175.510 0.004 0.000 1.030 202 N CA 1.061 54.120 53.050 0.015 0.000 0.849 202 N CB -0.292 38.220 38.487 0.042 0.000 1.012 202 N HN 0.357 nan 8.380 nan 0.000 0.423 203 R N 0.625 121.115 120.500 -0.017 0.000 2.115 203 R HA 0.001 4.341 4.340 -0.000 0.000 0.230 203 R C 2.180 178.482 176.300 0.003 0.000 1.111 203 R CA 0.958 57.055 56.100 -0.004 0.000 0.976 203 R CB -0.050 30.244 30.300 -0.011 0.000 0.870 203 R HN 0.404 nan 8.270 nan 0.000 0.445 204 Q N 0.132 119.931 119.800 -0.001 0.000 2.083 204 Q HA -0.135 4.205 4.340 -0.000 0.000 0.198 204 Q C 1.775 177.779 176.000 0.007 0.000 0.969 204 Q CA 1.301 57.106 55.803 0.004 0.000 0.838 204 Q CB 0.185 28.925 28.738 0.003 0.000 0.900 204 Q HN 0.408 nan 8.270 nan 0.000 0.436 205 E N 0.751 120.957 120.200 0.010 0.000 2.070 205 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 205 E C 1.974 178.582 176.600 0.013 0.000 1.004 205 E CA 1.162 57.570 56.400 0.013 0.000 0.805 205 E CB -0.241 29.470 29.700 0.019 0.000 0.744 205 E HN 0.343 nan 8.360 nan 0.000 0.451 206 A N 1.150 123.979 122.820 0.015 0.000 1.908 206 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 206 A C 2.460 180.053 177.584 0.014 0.000 1.181 206 A CA 1.392 53.439 52.037 0.016 0.000 0.627 206 A CB -0.768 18.243 19.000 0.019 0.000 0.818 206 A HN 0.215 nan 8.150 nan 0.000 0.445 207 V N -0.074 119.847 119.914 0.013 0.000 2.667 207 V HA -0.178 3.942 4.120 -0.000 0.000 0.252 207 V C 2.510 178.609 176.094 0.008 0.000 1.065 207 V CA 2.317 64.624 62.300 0.011 0.000 1.083 207 V CB -0.668 31.160 31.823 0.010 0.000 0.692 207 V HN 0.696 nan 8.190 nan 0.000 0.468 208 R N 0.040 120.545 120.500 0.007 0.000 2.066 208 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 208 R C 2.258 178.562 176.300 0.007 0.000 1.131 208 R CA 1.740 57.843 56.100 0.005 0.000 0.955 208 R CB -0.559 29.745 30.300 0.006 0.000 0.851 208 R HN 0.527 nan 8.270 nan 0.000 0.432 209 A N 1.103 123.929 122.820 0.009 0.000 1.933 209 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 209 A C 2.033 179.623 177.584 0.010 0.000 1.175 209 A CA 1.199 53.242 52.037 0.010 0.000 0.628 209 A CB -0.554 18.453 19.000 0.011 0.000 0.814 209 A HN 0.407 nan 8.150 nan 0.000 0.444 210 L N -0.204 121.026 121.223 0.012 0.000 1.994 210 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 210 L C 2.713 179.590 176.870 0.013 0.000 1.071 210 L CA 2.311 57.159 54.840 0.013 0.000 0.745 210 L CB -0.789 41.280 42.059 0.016 0.000 0.892 210 L HN 0.323 nan 8.230 nan 0.000 0.431 211 A N 0.082 122.908 122.820 0.010 0.000 1.908 211 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 211 A C 1.977 179.565 177.584 0.006 0.000 1.181 211 A CA 1.700 53.741 52.037 0.007 0.000 0.627 211 A CB -1.000 18.000 19.000 0.000 0.000 0.818 211 A HN 0.751 nan 8.150 nan 0.000 0.445 212 E N -0.707 119.497 120.200 0.006 0.000 2.533 212 E HA -0.189 4.161 4.350 -0.000 0.000 0.203 212 E C 1.501 178.105 176.600 0.007 0.000 1.101 212 E CA 1.215 57.618 56.400 0.005 0.000 0.894 212 E CB -0.161 29.542 29.700 0.005 0.000 0.843 212 E HN 0.819 nan 8.360 nan 0.000 0.552 213 Q N -0.072 119.734 119.800 0.010 0.000 2.279 213 Q HA 0.260 4.600 4.340 -0.000 0.000 0.261 213 Q C -0.062 175.947 176.000 0.014 0.000 0.796 213 Q CA 0.312 56.122 55.803 0.011 0.000 0.971 213 Q CB 0.964 29.708 28.738 0.011 0.000 1.179 213 Q HN 0.261 nan 8.270 nan 0.000 0.505 214 A N 0.525 123.355 122.820 0.017 0.000 2.312 214 A HA 0.348 4.668 4.320 -0.000 0.000 0.328 214 A C 0.089 177.687 177.584 0.024 0.000 1.158 214 A CA -0.427 51.623 52.037 0.023 0.000 0.821 214 A CB 0.869 19.886 19.000 0.028 0.000 1.170 214 A HN 0.366 nan 8.150 nan 0.000 0.490 215 E N 0.566 120.784 120.200 0.031 0.000 2.122 215 E HA 0.067 4.417 4.350 -0.000 0.000 0.190 215 E C -0.268 176.360 176.600 0.046 0.000 0.977 215 E CA 0.782 57.202 56.400 0.033 0.000 0.820 215 E CB 0.071 29.793 29.700 0.037 0.000 0.770 215 E HN 0.384 nan 8.360 nan 0.000 0.462 216 V N 1.687 121.641 119.914 0.066 0.000 2.604 216 V HA 0.293 4.413 4.120 -0.000 0.000 0.305 216 V C -0.517 175.634 176.094 0.096 0.000 1.043 216 V CA -0.853 61.511 62.300 0.106 0.000 0.888 216 V CB 2.268 34.178 31.823 0.145 0.000 0.995 216 V HN -0.119 nan 8.190 nan 0.000 0.429 217 V N 5.808 125.786 119.914 0.108 0.000 2.444 217 V HA 0.491 4.610 4.120 -0.000 0.000 0.294 217 V C -0.444 175.729 176.094 0.133 0.000 1.022 217 V CA -0.451 61.900 62.300 0.085 0.000 0.850 217 V CB 1.737 33.582 31.823 0.036 0.000 0.992 217 V HN 0.634 nan 8.190 nan 0.000 0.426 218 L N 5.406 126.703 121.223 0.123 0.000 2.282 218 L HA 0.632 4.971 4.340 -0.000 0.000 0.288 218 L C -0.609 176.320 176.870 0.098 0.000 1.033 218 L CA -0.762 54.164 54.840 0.144 0.000 0.807 218 L CB 1.866 44.005 42.059 0.133 0.000 1.209 218 L HN 0.341 nan 8.230 nan 0.000 0.423 219 V N 4.407 124.379 119.914 0.096 0.000 2.334 219 V HA 0.224 4.344 4.120 -0.000 0.000 0.281 219 V C 0.230 176.373 176.094 0.081 0.000 1.016 219 V CA -0.676 61.667 62.300 0.071 0.000 0.832 219 V CB 1.848 33.702 31.823 0.051 0.000 0.999 219 V HN 0.422 nan 8.190 nan 0.000 0.439 220 V N 5.060 125.016 119.914 0.071 0.000 2.439 220 V HA 0.735 4.855 4.120 -0.000 0.000 0.271 220 V C 0.870 177.013 176.094 0.082 0.000 1.040 220 V CA 0.800 63.142 62.300 0.070 0.000 1.002 220 V CB 0.461 32.311 31.823 0.045 0.000 1.000 220 V HN 1.098 nan 8.190 nan 0.000 0.477 221 G N 3.273 112.127 108.800 0.090 0.000 2.377 221 G HA2 0.420 4.380 3.960 -0.000 0.000 0.297 221 G HA3 0.420 4.380 3.960 -0.000 0.000 0.297 221 G C -1.020 173.937 174.900 0.096 0.000 1.547 221 G CA -0.669 44.492 45.100 0.103 0.000 0.833 221 G HN 0.548 nan 8.290 nan 0.000 0.583 222 S N -0.235 115.525 115.700 0.101 0.000 2.610 222 S HA 0.296 4.766 4.470 -0.000 0.000 0.273 222 S C 1.423 176.055 174.600 0.053 0.000 1.274 222 S CA -0.655 57.589 58.200 0.074 0.000 1.023 222 S CB 1.811 65.050 63.200 0.066 0.000 0.962 222 S HN 0.645 nan 8.310 nan 0.000 0.523 223 K N 1.774 122.190 120.400 0.027 0.000 2.160 223 K HA -0.149 4.170 4.320 -0.000 0.000 0.206 223 K C 1.176 177.768 176.600 -0.014 0.000 1.047 223 K CA 1.440 57.731 56.287 0.008 0.000 0.930 223 K CB -0.248 32.251 32.500 -0.002 0.000 0.720 223 K HN 0.611 nan 8.250 nan 0.000 0.450 224 N N 0.169 118.835 118.700 -0.056 0.000 2.370 224 N HA -0.058 4.682 4.740 -0.000 0.000 0.198 224 N C -0.306 175.168 175.510 -0.059 0.000 1.156 224 N CA 0.122 53.083 53.050 -0.149 0.000 0.839 224 N CB 0.530 38.810 38.487 -0.344 0.000 0.989 224 N HN -0.160 nan 8.380 nan 0.000 0.468 225 S N 0.044 115.809 115.700 0.109 0.000 2.399 225 S HA 0.195 4.665 4.470 -0.000 0.000 0.301 225 S C 1.123 175.859 174.600 0.227 0.000 1.093 225 S CA -0.551 57.812 58.200 0.270 0.000 1.077 225 S CB 0.670 64.000 63.200 0.215 0.000 0.980 225 S HN 0.324 nan 8.310 nan 0.000 0.494 226 S N 5.172 121.068 115.700 0.327 0.000 2.351 226 S HA -0.231 4.239 4.470 -0.000 0.000 0.220 226 S C 1.862 176.538 174.600 0.126 0.000 1.035 226 S CA 2.484 60.810 58.200 0.210 0.000 1.031 226 S CB -0.816 62.489 63.200 0.175 0.000 0.928 226 S HN 0.984 nan 8.310 nan 0.000 0.433 227 N N 0.689 119.463 118.700 0.123 0.000 2.166 227 N HA -0.068 4.671 4.740 -0.000 0.000 0.186 227 N C 1.678 177.228 175.510 0.068 0.000 1.019 227 N CA 1.983 55.078 53.050 0.075 0.000 0.856 227 N CB -0.761 37.760 38.487 0.057 0.000 0.993 227 N HN 0.332 nan 8.380 nan 0.000 0.426 228 S N 0.364 116.117 115.700 0.089 0.000 2.356 228 S HA -0.110 4.360 4.470 -0.000 0.000 0.223 228 S C 1.618 176.247 174.600 0.049 0.000 1.032 228 S CA 1.383 59.627 58.200 0.074 0.000 1.005 228 S CB -0.687 62.568 63.200 0.092 0.000 0.867 228 S HN 0.486 nan 8.310 nan 0.000 0.449 229 N N 0.801 119.529 118.700 0.046 0.000 2.104 229 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 229 N C 1.855 177.367 175.510 0.003 0.000 1.024 229 N CA 0.947 54.005 53.050 0.014 0.000 0.853 229 N CB -0.113 38.375 38.487 0.001 0.000 1.008 229 N HN 0.047 nan 8.380 nan 0.000 0.424 230 R N 0.507 121.018 120.500 0.019 0.000 2.096 230 R HA -0.053 4.286 4.340 -0.000 0.000 0.240 230 R C 1.708 178.012 176.300 0.006 0.000 1.139 230 R CA 0.912 57.022 56.100 0.016 0.000 0.952 230 R CB -0.976 29.344 30.300 0.032 0.000 0.854 230 R HN 0.178 nan 8.270 nan 0.000 0.436 231 L N -0.208 121.022 121.223 0.012 0.000 1.989 231 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 231 L C 2.258 179.125 176.870 -0.005 0.000 1.071 231 L CA 2.292 57.137 54.840 0.009 0.000 0.749 231 L CB -1.303 40.768 42.059 0.021 0.000 0.890 231 L HN 0.245 nan 8.230 nan 0.000 0.431 232 A N -0.207 122.607 122.820 -0.011 0.000 1.883 232 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 232 A C 2.214 179.761 177.584 -0.062 0.000 1.186 232 A CA 1.829 53.843 52.037 -0.039 0.000 0.624 232 A CB -0.681 18.291 19.000 -0.047 0.000 0.822 232 A HN 0.655 nan 8.150 nan 0.000 0.444 233 E N -0.130 120.039 120.200 -0.051 0.000 2.106 233 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 233 E C 2.017 178.590 176.600 -0.045 0.000 0.984 233 E CA 1.206 57.572 56.400 -0.057 0.000 0.806 233 E CB -0.533 29.140 29.700 -0.046 0.000 0.750 233 E HN 0.549 nan 8.360 nan 0.000 0.458 234 L N 0.664 121.869 121.223 -0.028 0.000 2.042 234 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 234 L C 2.610 179.464 176.870 -0.027 0.000 1.076 234 L CA 1.560 56.388 54.840 -0.021 0.000 0.749 234 L CB -0.384 41.669 42.059 -0.010 0.000 0.893 234 L HN 0.339 nan 8.230 nan 0.000 0.432 235 A N -0.722 122.079 122.820 -0.032 0.000 1.877 235 A HA -0.275 4.045 4.320 -0.000 0.000 0.216 235 A C 2.104 179.655 177.584 -0.054 0.000 1.186 235 A CA 1.775 53.791 52.037 -0.036 0.000 0.620 235 A CB -0.591 18.388 19.000 -0.035 0.000 0.822 235 A HN 0.607 nan 8.150 nan 0.000 0.443 236 Q N -1.330 118.422 119.800 -0.080 0.000 2.226 236 Q HA -0.152 4.188 4.340 -0.000 0.000 0.204 236 Q C 2.259 178.217 176.000 -0.070 0.000 0.975 236 Q CA 1.266 57.009 55.803 -0.100 0.000 0.866 236 Q CB -0.082 28.576 28.738 -0.134 0.000 0.915 236 Q HN 0.497 nan 8.270 nan 0.000 0.440 237 R N 0.283 120.751 120.500 -0.052 0.000 2.092 237 R HA 0.014 4.353 4.340 -0.000 0.000 0.231 237 R C 1.462 177.744 176.300 -0.031 0.000 1.119 237 R CA 1.205 57.282 56.100 -0.038 0.000 0.970 237 R CB 0.059 30.342 30.300 -0.028 0.000 0.864 237 R HN 0.219 nan 8.270 nan 0.000 0.440 238 M N -0.887 118.695 119.600 -0.029 0.000 2.633 238 M HA 0.183 4.663 4.480 -0.000 0.000 0.226 238 M C 0.738 177.025 176.300 -0.023 0.000 1.137 238 M CA 0.754 56.042 55.300 -0.021 0.000 1.020 238 M CB 0.693 33.283 32.600 -0.015 0.000 1.675 238 M HN 0.428 nan 8.290 nan 0.000 0.500 239 G N 0.367 109.147 108.800 -0.033 0.000 2.199 239 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.254 239 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.254 239 G C -0.001 174.877 174.900 -0.037 0.000 0.982 239 G CA -0.028 45.052 45.100 -0.033 0.000 0.632 239 G HN 0.357 nan 8.290 nan 0.000 0.529 240 K N 0.670 121.046 120.400 -0.040 0.000 2.174 240 K HA 0.633 4.953 4.320 -0.000 0.000 0.275 240 K C 0.752 177.305 176.600 -0.078 0.000 1.015 240 K CA -0.486 55.779 56.287 -0.037 0.000 0.933 240 K CB 0.541 33.029 32.500 -0.020 0.000 1.025 240 K HN 0.313 nan 8.250 nan 0.000 0.463 241 R N 1.321 121.779 120.500 -0.069 0.000 2.370 241 R HA 0.376 4.716 4.340 -0.000 0.000 0.309 241 R C -0.495 175.682 176.300 -0.205 0.000 1.059 241 R CA -0.133 55.865 56.100 -0.170 0.000 0.981 241 R CB 0.668 30.941 30.300 -0.046 0.000 0.972 241 R HN 0.635 nan 8.270 nan 0.000 0.437 242 A N 3.720 126.278 122.820 -0.436 0.000 2.355 242 A HA 0.768 5.088 4.320 -0.000 0.000 0.324 242 A C -1.197 175.963 177.584 -0.707 0.000 1.117 242 A CA -0.601 51.239 52.037 -0.328 0.000 0.785 242 A CB 0.884 19.770 19.000 -0.190 0.000 1.254 242 A HN 0.563 nan 8.150 nan 0.000 0.453 243 F N 0.677 120.492 119.950 -0.224 0.000 2.569 243 F HA 0.450 4.977 4.527 -0.000 0.000 0.312 243 F C -0.243 175.490 175.800 -0.111 0.000 1.109 243 F CA -0.526 57.301 58.000 -0.288 0.000 0.919 243 F CB 2.088 40.743 39.000 -0.575 0.000 1.211 243 F HN 0.442 nan 8.300 nan 0.000 0.446 244 L N 5.827 127.097 121.223 0.079 0.000 2.255 244 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 244 L C -0.757 176.202 176.870 0.148 0.000 1.046 244 L CA -0.548 54.345 54.840 0.088 0.000 0.816 244 L CB 0.490 42.575 42.059 0.043 0.000 1.197 244 L HN 0.658 nan 8.230 nan 0.000 0.427 245 I N 0.420 121.085 120.570 0.157 0.000 2.608 245 I HA 0.401 4.571 4.170 -0.000 0.000 0.295 245 I C 0.006 176.191 176.117 0.113 0.000 1.049 245 I CA -0.762 60.640 61.300 0.170 0.000 1.063 245 I CB 2.125 40.256 38.000 0.218 0.000 1.248 245 I HN 0.370 nan 8.210 nan 0.000 0.424 246 D N 2.956 123.414 120.400 0.098 0.000 2.194 246 D HA -0.017 4.623 4.640 -0.000 0.000 0.204 246 D C -0.250 176.080 176.300 0.049 0.000 0.964 246 D CA 1.499 55.545 54.000 0.078 0.000 0.846 246 D CB 0.359 41.205 40.800 0.077 0.000 0.962 246 D HN 0.885 nan 8.370 nan 0.000 0.490 247 D N -2.794 117.628 120.400 0.037 0.000 2.738 247 D HA 0.296 4.936 4.640 -0.000 0.000 0.308 247 D C 0.468 176.765 176.300 -0.006 0.000 1.311 247 D CA -0.363 53.633 54.000 -0.006 0.000 0.799 247 D CB 0.526 41.308 40.800 -0.029 0.000 1.332 247 D HN -0.174 nan 8.370 nan 0.000 0.441 248 A N -0.088 122.712 122.820 -0.033 0.000 1.948 248 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 248 A C 1.747 179.297 177.584 -0.056 0.000 1.177 248 A CA 1.772 53.785 52.037 -0.040 0.000 0.636 248 A CB -0.843 18.127 19.000 -0.051 0.000 0.815 248 A HN 0.517 nan 8.150 nan 0.000 0.449 249 K N -0.452 119.919 120.400 -0.049 0.000 2.360 249 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 249 K C 0.708 177.257 176.600 -0.085 0.000 1.046 249 K CA 1.260 57.511 56.287 -0.061 0.000 0.940 249 K CB -0.138 32.340 32.500 -0.036 0.000 0.748 249 K HN 0.497 nan 8.250 nan 0.000 0.465 250 D N 0.379 120.743 120.400 -0.060 0.000 2.333 250 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 250 D C 0.298 176.437 176.300 -0.268 0.000 0.984 250 D CA 0.347 54.307 54.000 -0.066 0.000 0.873 250 D CB 0.093 40.943 40.800 0.083 0.000 0.935 250 D HN 0.035 nan 8.370 nan 0.000 0.521 251 I N 2.148 122.562 120.570 -0.260 0.000 2.683 251 I HA -0.094 4.076 4.170 -0.000 0.000 0.286 251 I C 0.668 176.320 176.117 -0.774 0.000 1.175 251 I CA 0.327 61.351 61.300 -0.461 0.000 1.429 251 I CB 0.335 38.221 38.000 -0.190 0.000 1.371 251 I HN -0.253 nan 8.210 nan 0.000 0.569 252 Q N 5.851 124.811 119.800 -1.400 0.000 2.316 252 Q HA 0.270 4.609 4.340 -0.000 0.000 0.264 252 Q C 0.785 176.387 176.000 -0.662 0.000 0.987 252 Q CA -0.477 54.642 55.803 -1.139 0.000 0.852 252 Q CB 1.610 29.337 28.738 -1.685 0.000 1.287 252 Q HN 0.609 nan 8.270 nan 0.000 0.448 253 E N 1.684 121.665 120.200 -0.365 0.000 2.086 253 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 253 E C 1.357 177.884 176.600 -0.122 0.000 1.012 253 E CA 1.444 57.730 56.400 -0.191 0.000 0.812 253 E CB 0.214 29.835 29.700 -0.132 0.000 0.743 253 E HN 0.672 nan 8.360 nan 0.000 0.453 254 E N 0.247 120.373 120.200 -0.124 0.000 2.147 254 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 254 E C 1.653 178.349 176.600 0.159 0.000 1.005 254 E CA 1.411 57.822 56.400 0.018 0.000 0.810 254 E CB -0.061 29.671 29.700 0.053 0.000 0.736 254 E HN 0.348 nan 8.360 nan 0.000 0.460 255 W N 0.202 121.419 121.300 -0.138 0.000 2.358 255 W HA -0.120 4.538 4.660 -0.003 0.000 0.303 255 W C 2.226 178.672 176.519 -0.121 0.000 1.208 255 W CA 1.379 58.593 57.345 -0.218 0.000 1.274 255 W CB -0.984 28.105 29.460 -0.619 0.000 1.138 255 W HN 0.098 nan 8.180 nan 0.000 0.515 256 V N -1.503 118.483 119.914 0.119 0.000 3.376 256 V HA 0.248 4.368 4.120 -0.000 0.000 0.313 256 V C 0.615 176.737 176.094 0.047 0.000 1.393 256 V CA -0.583 61.760 62.300 0.070 0.000 1.125 256 V CB -0.826 31.020 31.823 0.038 0.000 1.037 256 V HN -0.049 nan 8.190 nan 0.000 0.440 257 K N 2.282 122.713 120.400 0.052 0.000 2.395 257 K HA 0.054 4.374 4.320 -0.000 0.000 0.283 257 K C 0.444 177.066 176.600 0.037 0.000 1.068 257 K CA 0.726 57.033 56.287 0.034 0.000 1.039 257 K CB -0.301 32.221 32.500 0.037 0.000 0.924 257 K HN 0.647 nan 8.250 nan 0.000 0.468 258 E N 0.312 120.527 120.200 0.026 0.000 3.181 258 E HA -0.178 4.172 4.350 -0.000 0.000 0.293 258 E C -0.727 175.890 176.600 0.029 0.000 0.936 258 E CA 0.340 56.755 56.400 0.024 0.000 0.975 258 E CB -1.416 28.299 29.700 0.025 0.000 1.496 258 E HN 0.297 nan 8.360 nan 0.000 0.429 259 V N 1.176 121.110 119.914 0.033 0.000 2.461 259 V HA 0.062 4.182 4.120 -0.000 0.000 0.275 259 V C 1.329 177.439 176.094 0.027 0.000 1.047 259 V CA 0.210 62.532 62.300 0.037 0.000 0.955 259 V CB 1.464 33.317 31.823 0.050 0.000 0.988 259 V HN 0.164 nan 8.190 nan 0.000 0.471 260 K N 2.344 122.759 120.400 0.024 0.000 2.400 260 K HA 0.172 4.492 4.320 -0.000 0.000 0.194 260 K C 0.329 176.940 176.600 0.019 0.000 1.033 260 K CA 0.426 56.724 56.287 0.019 0.000 1.021 260 K CB 0.323 32.833 32.500 0.016 0.000 0.808 260 K HN 0.618 nan 8.250 nan 0.000 0.505 261 C N 0.589 119.903 119.300 0.024 0.000 2.705 261 C HA 0.405 4.865 4.460 -0.000 0.000 0.369 261 C C -1.311 173.698 174.990 0.032 0.000 1.069 261 C CA -0.832 58.200 59.018 0.024 0.000 1.260 261 C CB 0.851 28.603 27.740 0.021 0.000 1.764 261 C HN 0.085 nan 8.230 nan 0.000 0.469 262 V N 6.262 126.196 119.914 0.033 0.000 2.495 262 V HA 0.927 5.046 4.120 -0.000 0.000 0.298 262 V C 0.365 176.482 176.094 0.039 0.000 1.031 262 V CA 0.617 62.943 62.300 0.044 0.000 0.871 262 V CB 1.730 33.581 31.823 0.046 0.000 0.988 262 V HN 1.181 nan 8.190 nan 0.000 0.432 263 G N 4.149 112.976 108.800 0.046 0.000 2.371 263 G HA2 0.614 4.573 3.960 -0.000 0.000 0.326 263 G HA3 0.614 4.573 3.960 -0.000 0.000 0.326 263 G C -1.247 173.680 174.900 0.045 0.000 1.127 263 G CA -0.442 44.681 45.100 0.038 0.000 0.885 263 G HN 1.174 nan 8.290 nan 0.000 0.477 264 V N 1.165 121.100 119.914 0.036 0.000 2.638 264 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 264 V C -0.375 175.738 176.094 0.031 0.000 1.052 264 V CA -0.160 62.163 62.300 0.038 0.000 0.885 264 V CB 1.898 33.739 31.823 0.030 0.000 0.999 264 V HN 1.019 nan 8.190 nan 0.000 0.424 265 T N 4.443 119.018 114.554 0.036 0.000 2.812 265 T HA 0.899 5.249 4.350 -0.000 0.000 0.294 265 T C -1.104 173.619 174.700 0.039 0.000 1.159 265 T CA 0.128 62.248 62.100 0.033 0.000 1.008 265 T CB 1.843 70.730 68.868 0.031 0.000 1.289 265 T HN 1.636 nan 8.240 nan 0.000 0.514 266 A N 0.521 123.367 122.820 0.043 0.000 2.486 266 A HA 0.824 5.143 4.320 -0.000 0.000 0.300 266 A C 0.316 177.944 177.584 0.073 0.000 1.048 266 A CA -0.245 51.827 52.037 0.058 0.000 0.696 266 A CB 1.297 20.327 19.000 0.051 0.000 1.278 266 A HN 1.164 nan 8.150 nan 0.000 0.405 267 G N -0.292 108.562 108.800 0.089 0.000 2.667 267 G HA2 0.502 4.462 3.960 -0.000 0.000 0.250 267 G HA3 0.502 4.462 3.960 -0.000 0.000 0.250 267 G C 1.086 176.059 174.900 0.122 0.000 1.212 267 G CA 0.214 45.371 45.100 0.094 0.000 0.874 267 G HN 1.729 nan 8.290 nan 0.000 0.561 268 A N -0.428 122.449 122.820 0.095 0.000 2.172 268 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 268 A C 2.215 179.871 177.584 0.120 0.000 1.154 268 A CA 1.905 53.996 52.037 0.091 0.000 0.701 268 A CB -0.262 18.744 19.000 0.009 0.000 0.789 268 A HN 1.139 nan 8.150 nan 0.000 0.465 269 S N -1.653 114.139 115.700 0.154 0.000 2.554 269 S HA 0.603 5.073 4.470 -0.000 0.000 0.226 269 S C 0.524 175.351 174.600 0.379 0.000 0.980 269 S CA 0.244 58.539 58.200 0.158 0.000 0.939 269 S CB 0.012 63.282 63.200 0.118 0.000 0.832 269 S HN 0.766 nan 8.310 nan 0.000 0.486 270 A N 2.843 125.895 122.820 0.387 0.000 2.249 270 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 270 A C -2.864 174.819 177.584 0.166 0.000 1.290 270 A CA -1.878 50.334 52.037 0.292 0.000 0.893 270 A CB 0.213 19.306 19.000 0.154 0.000 1.165 270 A HN 0.217 nan 8.150 nan 0.000 0.530 271 P HA 0.048 nan 4.420 nan 0.000 0.269 271 P C 0.327 177.444 177.300 -0.306 0.000 1.209 271 P CA 0.176 63.008 63.100 -0.447 0.000 0.776 271 P CB 0.743 32.364 31.700 -0.132 0.000 0.876 272 D N 2.498 122.680 120.400 -0.364 0.000 2.178 272 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 272 D C 1.550 177.752 176.300 -0.163 0.000 0.980 272 D CA 0.742 54.618 54.000 -0.207 0.000 0.842 272 D CB -0.314 40.378 40.800 -0.180 0.000 0.948 272 D HN 0.163 nan 8.370 nan 0.000 0.472 273 I N 0.568 121.029 120.570 -0.181 0.000 2.264 273 I HA -0.225 3.944 4.170 -0.000 0.000 0.248 273 I C 1.830 177.827 176.117 -0.200 0.000 1.111 273 I CA 1.105 62.306 61.300 -0.165 0.000 1.382 273 I CB -0.518 37.389 38.000 -0.156 0.000 1.060 273 I HN 0.242 nan 8.210 nan 0.000 0.418 274 L N -0.350 120.722 121.223 -0.252 0.000 2.083 274 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 274 L C 2.581 179.377 176.870 -0.124 0.000 1.083 274 L CA 0.878 55.582 54.840 -0.227 0.000 0.752 274 L CB -0.723 41.212 42.059 -0.207 0.000 0.899 274 L HN 0.061 nan 8.230 nan 0.000 0.433 275 V N -0.843 119.012 119.914 -0.099 0.000 2.307 275 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 275 V C 2.568 178.628 176.094 -0.057 0.000 1.045 275 V CA 1.370 63.635 62.300 -0.059 0.000 1.024 275 V CB -0.528 31.267 31.823 -0.048 0.000 0.651 275 V HN 0.441 nan 8.190 nan 0.000 0.449 276 Q N 0.385 120.142 119.800 -0.071 0.000 2.112 276 Q HA -0.239 4.101 4.340 -0.000 0.000 0.206 276 Q C 2.039 178.004 176.000 -0.057 0.000 0.987 276 Q CA 2.041 57.808 55.803 -0.060 0.000 0.858 276 Q CB -0.797 27.902 28.738 -0.065 0.000 0.905 276 Q HN 0.759 nan 8.270 nan 0.000 0.420 277 N N -0.475 118.181 118.700 -0.074 0.000 2.309 277 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 277 N C 1.817 177.296 175.510 -0.052 0.000 1.018 277 N CA 0.582 53.592 53.050 -0.067 0.000 0.876 277 N CB 0.192 38.626 38.487 -0.089 0.000 0.972 277 N HN -0.028 nan 8.380 nan 0.000 0.434 278 V N 0.715 120.601 119.914 -0.047 0.000 2.358 278 V HA -0.166 3.953 4.120 -0.000 0.000 0.246 278 V C 2.168 178.249 176.094 -0.021 0.000 1.047 278 V CA 1.255 63.539 62.300 -0.027 0.000 1.035 278 V CB -0.201 31.616 31.823 -0.011 0.000 0.658 278 V HN 0.134 nan 8.190 nan 0.000 0.452 279 V N 0.237 120.138 119.914 -0.023 0.000 2.427 279 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 279 V C 2.651 178.732 176.094 -0.021 0.000 1.051 279 V CA 1.823 64.113 62.300 -0.017 0.000 1.048 279 V CB -1.097 30.716 31.823 -0.018 0.000 0.666 279 V HN 0.556 nan 8.190 nan 0.000 0.456 280 A N 0.873 123.676 122.820 -0.028 0.000 1.877 280 A HA -0.260 4.059 4.320 -0.000 0.000 0.216 280 A C 2.332 179.897 177.584 -0.031 0.000 1.186 280 A CA 2.186 54.206 52.037 -0.029 0.000 0.620 280 A CB -0.521 18.459 19.000 -0.033 0.000 0.822 280 A HN 0.520 nan 8.150 nan 0.000 0.443 281 R N 0.025 120.504 120.500 -0.036 0.000 2.096 281 R HA 0.013 4.353 4.340 -0.000 0.000 0.235 281 R C 1.809 178.086 176.300 -0.039 0.000 1.127 281 R CA 1.617 57.691 56.100 -0.043 0.000 0.968 281 R CB -0.744 29.525 30.300 -0.052 0.000 0.861 281 R HN 0.473 nan 8.270 nan 0.000 0.440 282 L N 0.092 121.298 121.223 -0.029 0.000 2.141 282 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 282 L C 2.482 179.341 176.870 -0.018 0.000 1.094 282 L CA 1.522 56.350 54.840 -0.020 0.000 0.763 282 L CB -0.329 41.726 42.059 -0.007 0.000 0.908 282 L HN 0.383 nan 8.230 nan 0.000 0.437 283 Q N -0.370 119.419 119.800 -0.019 0.000 2.187 283 Q HA -0.201 4.139 4.340 -0.000 0.000 0.199 283 Q C 1.858 177.846 176.000 -0.020 0.000 0.957 283 Q CA 0.999 56.792 55.803 -0.016 0.000 0.857 283 Q CB 0.071 28.800 28.738 -0.015 0.000 0.929 283 Q HN 0.575 nan 8.270 nan 0.000 0.453 284 Q N -0.142 119.643 119.800 -0.025 0.000 2.373 284 Q HA -0.011 4.329 4.340 -0.000 0.000 0.206 284 Q C 0.702 176.683 176.000 -0.031 0.000 0.942 284 Q CA 0.340 56.127 55.803 -0.027 0.000 0.953 284 Q CB 0.393 29.113 28.738 -0.031 0.000 1.022 284 Q HN 0.172 nan 8.270 nan 0.000 0.502 285 L N -0.777 120.428 121.223 -0.030 0.000 3.184 285 L HA 0.473 4.812 4.340 -0.000 0.000 0.283 285 L C 0.817 177.674 176.870 -0.022 0.000 1.218 285 L CA 1.013 55.833 54.840 -0.033 0.000 1.028 285 L CB 1.174 43.207 42.059 -0.044 0.000 1.400 285 L HN 0.394 nan 8.230 nan 0.000 0.591 286 G N -1.537 107.252 108.800 -0.017 0.000 2.481 286 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.200 286 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.200 286 G C 0.840 175.736 174.900 -0.007 0.000 1.012 286 G CA -0.241 44.853 45.100 -0.011 0.000 0.676 286 G HN 0.646 nan 8.290 nan 0.000 0.488 287 G N 0.998 109.794 108.800 -0.007 0.000 2.562 287 G HA2 0.549 4.509 3.960 -0.000 0.000 0.233 287 G HA3 0.549 4.509 3.960 -0.000 0.000 0.233 287 G C 0.814 175.712 174.900 -0.004 0.000 1.266 287 G CA 0.875 45.974 45.100 -0.003 0.000 0.852 287 G HN 1.287 nan 8.290 nan 0.000 0.581 288 G N -0.700 108.099 108.800 -0.002 0.000 2.671 288 G HA2 0.497 4.457 3.960 -0.000 0.000 0.275 288 G HA3 0.497 4.457 3.960 -0.000 0.000 0.275 288 G C -0.026 174.873 174.900 -0.003 0.000 1.368 288 G CA -0.553 44.546 45.100 -0.002 0.000 1.044 288 G HN 0.742 nan 8.290 nan 0.000 0.543 289 E N -0.580 119.618 120.200 -0.003 0.000 2.467 289 E HA 0.300 4.650 4.350 -0.000 0.000 0.264 289 E C 0.356 176.954 176.600 -0.002 0.000 1.020 289 E CA -0.155 56.243 56.400 -0.004 0.000 0.945 289 E CB 0.439 30.137 29.700 -0.003 0.000 0.942 289 E HN 0.499 nan 8.360 nan 0.000 0.449 290 A N 4.353 127.171 122.820 -0.004 0.000 2.362 290 A HA 0.341 4.660 4.320 -0.000 0.000 0.276 290 A C -0.667 176.917 177.584 -0.000 0.000 1.153 290 A CA -0.389 51.647 52.037 -0.002 0.000 0.813 290 A CB 0.162 19.159 19.000 -0.005 0.000 1.081 290 A HN 0.451 nan 8.150 nan 0.000 0.507 291 I N 4.811 125.383 120.570 0.002 0.000 2.354 291 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 291 I C -2.335 173.785 176.117 0.005 0.000 1.007 291 I CA -2.001 59.301 61.300 0.003 0.000 1.167 291 I CB 1.770 39.772 38.000 0.004 0.000 1.320 291 I HN 0.347 nan 8.210 nan 0.000 0.458 292 P HA 0.295 nan 4.420 nan 0.000 0.282 292 P C -0.481 176.824 177.300 0.007 0.000 1.262 292 P CA -0.372 62.731 63.100 0.005 0.000 0.773 292 P CB 0.550 32.252 31.700 0.004 0.000 0.879 293 L N 2.415 123.644 121.223 0.009 0.000 2.452 293 L HA 0.171 4.510 4.340 -0.000 0.000 0.267 293 L C 1.204 178.080 176.870 0.011 0.000 1.188 293 L CA -0.252 54.594 54.840 0.010 0.000 0.821 293 L CB 0.216 42.282 42.059 0.012 0.000 1.102 293 L HN 0.328 nan 8.230 nan 0.000 0.470 294 E N 0.595 120.801 120.200 0.010 0.000 2.373 294 E HA 0.382 4.732 4.350 -0.000 0.000 0.267 294 E C -0.061 176.547 176.600 0.013 0.000 1.032 294 E CA -0.011 56.395 56.400 0.011 0.000 0.889 294 E CB 1.207 30.912 29.700 0.009 0.000 0.984 294 E HN 0.747 nan 8.360 nan 0.000 0.425 295 G N 1.377 110.186 108.800 0.015 0.000 2.682 295 G HA2 0.346 4.306 3.960 -0.000 0.000 0.290 295 G HA3 0.346 4.306 3.960 -0.000 0.000 0.290 295 G C -1.156 173.757 174.900 0.022 0.000 1.425 295 G CA -1.027 44.085 45.100 0.019 0.000 0.807 295 G HN 0.419 nan 8.290 nan 0.000 0.482 296 R N 0.631 121.147 120.500 0.027 0.000 2.585 296 R HA 0.151 4.491 4.340 -0.000 0.000 0.275 296 R C 0.389 176.711 176.300 0.036 0.000 1.018 296 R CA 0.141 56.261 56.100 0.032 0.000 1.072 296 R CB 0.350 30.676 30.300 0.043 0.000 0.953 296 R HN 0.548 nan 8.270 nan 0.000 0.419 297 E N 3.200 123.416 120.200 0.027 0.000 2.283 297 E HA 0.065 4.415 4.350 -0.000 0.000 0.278 297 E C -0.928 175.687 176.600 0.026 0.000 1.027 297 E CA -0.249 56.164 56.400 0.022 0.000 0.843 297 E CB 0.745 30.449 29.700 0.007 0.000 1.062 297 E HN 0.624 nan 8.360 nan 0.000 0.401 298 E N 2.847 123.065 120.200 0.030 0.000 2.187 298 E HA 0.172 4.522 4.350 -0.000 0.000 0.268 298 E C -0.429 176.149 176.600 -0.036 0.000 0.896 298 E CA -0.538 55.875 56.400 0.022 0.000 0.766 298 E CB 1.159 30.936 29.700 0.128 0.000 1.142 298 E HN 0.535 nan 8.360 nan 0.000 0.408 299 N N 1.905 120.538 118.700 -0.111 0.000 2.143 299 N HA 0.144 4.884 4.740 -0.000 0.000 0.229 299 N C -0.422 174.980 175.510 -0.179 0.000 1.294 299 N CA -0.246 52.738 53.050 -0.111 0.000 0.883 299 N CB 0.342 38.778 38.487 -0.085 0.000 1.148 299 N HN 0.324 nan 8.380 nan 0.000 0.511 300 I N 1.167 121.555 120.570 -0.304 0.000 2.441 300 I HA 0.262 4.431 4.170 -0.000 0.000 0.287 300 I C -0.450 175.433 176.117 -0.390 0.000 1.049 300 I CA -0.767 60.273 61.300 -0.433 0.000 1.381 300 I CB 1.165 38.701 38.000 -0.775 0.000 1.409 300 I HN -0.179 nan 8.210 nan 0.000 0.523 301 V N 7.301 127.009 119.914 -0.344 0.000 2.638 301 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 301 V C -0.597 175.404 176.094 -0.155 0.000 1.052 301 V CA -0.574 61.591 62.300 -0.226 0.000 0.885 301 V CB 2.022 33.799 31.823 -0.076 0.000 0.999 301 V HN 0.418 nan 8.190 nan 0.000 0.424 302 F N 2.482 122.437 119.950 0.007 0.000 2.402 302 F HA 0.463 4.991 4.527 0.001 0.000 0.355 302 F C 0.780 176.582 175.800 0.003 0.000 1.123 302 F CA -0.680 57.322 58.000 0.003 0.000 1.021 302 F CB 1.423 40.428 39.000 0.007 0.000 1.160 302 F HN 0.496 nan 8.300 nan 0.000 0.451 303 E N 1.910 122.228 120.200 0.198 0.000 2.366 303 E HA 0.237 4.586 4.350 -0.000 0.000 0.266 303 E C -0.471 176.172 176.600 0.072 0.000 1.051 303 E CA -0.589 55.872 56.400 0.103 0.000 0.884 303 E CB 1.640 31.381 29.700 0.070 0.000 1.006 303 E HN 0.272 nan 8.360 nan 0.000 0.417 304 V N 4.304 124.243 119.914 0.042 0.000 2.963 304 V HA 0.067 4.187 4.120 -0.000 0.000 0.306 304 V C -1.761 174.336 176.094 0.005 0.000 1.077 304 V CA -1.217 61.090 62.300 0.012 0.000 1.124 304 V CB 0.366 32.180 31.823 -0.014 0.000 0.987 304 V HN 0.701 nan 8.190 nan 0.000 0.487 305 P HA 0.027 nan 4.420 nan 0.000 0.266 305 P C 0.492 177.795 177.300 0.007 0.000 1.195 305 P CA -0.212 62.900 63.100 0.020 0.000 0.768 305 P CB 0.397 32.132 31.700 0.058 0.000 0.838 306 K N 2.404 122.818 120.400 0.023 0.000 2.127 306 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 306 K C 1.179 177.786 176.600 0.012 0.000 1.047 306 K CA 1.839 58.136 56.287 0.016 0.000 0.927 306 K CB -0.551 31.964 32.500 0.025 0.000 0.716 306 K HN 0.258 nan 8.250 nan 0.000 0.450 307 E N 1.089 121.314 120.200 0.042 0.000 2.209 307 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 307 E C 1.588 178.170 176.600 -0.030 0.000 0.993 307 E CA 1.026 57.465 56.400 0.065 0.000 0.819 307 E CB -0.080 29.747 29.700 0.212 0.000 0.745 307 E HN 0.352 nan 8.360 nan 0.000 0.477 308 L N 1.020 122.172 121.223 -0.118 0.000 2.653 308 L HA 0.214 4.554 4.340 -0.000 0.000 0.231 308 L C 0.896 177.691 176.870 -0.126 0.000 1.153 308 L CA -0.393 54.325 54.840 -0.202 0.000 0.933 308 L CB -0.135 41.717 42.059 -0.344 0.000 1.175 308 L HN 0.090 nan 8.230 nan 0.000 0.473 309 R N 0.000 120.454 120.500 -0.077 0.000 2.786 309 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 309 R CA 0.000 56.067 56.100 -0.056 0.000 0.921 309 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535