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 1qrx_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVMSG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.013 19.000 0.021 0.000 0.831 2 N N 1.062 119.761 118.700 -0.002 0.000 2.444 2 N HA 0.499 5.239 4.740 0.001 0.000 0.271 2 N C -0.546 174.951 175.510 -0.022 0.000 1.069 2 N CA -0.291 52.750 53.050 -0.014 0.000 0.965 2 N CB 0.767 39.240 38.487 -0.023 0.000 1.092 2 N HN 0.489 nan 8.380 nan 0.000 0.476 3 I N 3.090 123.646 120.570 -0.024 0.000 2.291 3 I HA 0.255 4.425 4.170 0.001 0.000 0.292 3 I C -0.140 175.943 176.117 -0.057 0.000 1.064 3 I CA -0.469 60.801 61.300 -0.050 0.000 1.269 3 I CB -0.091 37.912 38.000 0.006 0.000 1.418 3 I HN 0.057 nan 8.210 nan 0.000 0.485 4 V N 4.902 124.769 119.914 -0.079 0.000 2.656 4 V HA 0.586 4.707 4.120 0.001 0.000 0.307 4 V C 0.739 176.774 176.094 -0.098 0.000 1.051 4 V CA -0.914 61.364 62.300 -0.036 0.000 0.893 4 V CB 2.053 33.908 31.823 0.053 0.000 0.999 4 V HN 0.868 nan 8.190 nan 0.000 0.426 5 G N 1.756 110.500 108.800 -0.094 0.000 2.353 5 G HA2 0.444 4.404 3.960 0.001 0.000 0.239 5 G HA3 0.444 4.404 3.960 0.001 0.000 0.239 5 G C 1.105 175.918 174.900 -0.146 0.000 1.295 5 G CA 0.809 45.782 45.100 -0.211 0.000 0.884 5 G HN 1.920 nan 8.290 nan 0.000 0.537 6 G N 1.298 109.994 108.800 -0.173 0.000 2.234 6 G HA2 -0.256 3.705 3.960 0.001 0.000 0.235 6 G HA3 -0.256 3.705 3.960 0.001 0.000 0.235 6 G C 0.721 175.576 174.900 -0.074 0.000 0.997 6 G CA 0.383 45.422 45.100 -0.102 0.000 0.623 6 G HN 1.632 nan 8.290 nan 0.000 0.514 7 I N -0.295 120.224 120.570 -0.085 0.000 2.823 7 I HA 0.689 4.859 4.170 0.001 0.000 0.290 7 I C 0.490 176.593 176.117 -0.023 0.000 1.091 7 I CA -0.673 60.595 61.300 -0.053 0.000 1.365 7 I CB 0.923 38.892 38.000 -0.050 0.000 1.427 7 I HN 0.217 nan 8.210 nan 0.000 0.583 8 E N 3.865 124.061 120.200 -0.006 0.000 2.373 8 E HA 0.245 4.595 4.350 0.001 0.000 0.267 8 E C -1.612 175.045 176.600 0.095 0.000 1.032 8 E CA -0.421 55.982 56.400 0.004 0.000 0.889 8 E CB 0.778 30.465 29.700 -0.022 0.000 0.984 8 E HN 0.644 nan 8.360 nan 0.000 0.425 9 Y N 0.240 120.525 120.300 -0.025 0.000 2.571 9 Y HA 0.490 5.040 4.550 -0.000 0.000 0.341 9 Y C -1.032 174.904 175.900 0.061 0.000 1.076 9 Y CA -1.116 57.000 58.100 0.026 0.000 1.029 9 Y CB 0.927 39.427 38.460 0.067 0.000 1.308 9 Y HN 0.401 nan 8.280 nan 0.000 0.461 10 S N 2.172 117.925 115.700 0.089 0.000 2.638 10 S HA 0.819 5.290 4.470 0.001 0.000 0.298 10 S C -1.100 173.583 174.600 0.138 0.000 1.111 10 S CA -0.638 57.562 58.200 0.000 0.000 1.027 10 S CB 1.478 64.691 63.200 0.021 0.000 1.064 10 S HN 0.583 nan 8.310 nan 0.000 0.525 11 I N 2.294 122.900 120.570 0.060 0.000 2.382 11 I HA 0.412 4.582 4.170 0.001 0.000 0.286 11 I C -0.219 175.919 176.117 0.035 0.000 1.002 11 I CA -0.285 61.084 61.300 0.114 0.000 1.135 11 I CB 0.957 38.984 38.000 0.044 0.000 1.288 11 I HN 0.694 nan 8.210 nan 0.000 0.448 12 N N 5.319 124.050 118.700 0.051 0.000 2.716 12 N HA -0.256 4.484 4.740 0.001 0.000 0.250 12 N C 0.097 175.614 175.510 0.011 0.000 1.033 12 N CA 0.713 53.775 53.050 0.019 0.000 0.727 12 N CB -1.017 37.463 38.487 -0.012 0.000 0.950 12 N HN 0.757 nan 8.380 nan 0.000 0.541 13 N N -3.330 115.385 118.700 0.024 0.000 2.708 13 N HA -0.281 4.460 4.740 0.001 0.000 0.251 13 N C 0.651 176.160 175.510 -0.001 0.000 1.123 13 N CA 1.349 54.407 53.050 0.014 0.000 0.739 13 N CB -0.945 37.549 38.487 0.011 0.000 1.113 13 N HN 0.736 nan 8.380 nan 0.000 0.561 14 A N -1.101 121.712 122.820 -0.011 0.000 1.936 14 A HA 0.468 4.788 4.320 0.001 0.000 0.197 14 A C 0.720 178.280 177.584 -0.039 0.000 2.189 14 A CA 0.443 52.466 52.037 -0.023 0.000 1.491 14 A CB -0.116 18.868 19.000 -0.026 0.000 1.021 14 A HN 0.140 nan 8.150 nan 0.000 0.537 15 S N 0.112 115.779 115.700 -0.054 0.000 2.584 15 S HA 0.539 5.009 4.470 0.001 0.000 0.270 15 S C -0.431 174.098 174.600 -0.117 0.000 1.346 15 S CA 0.043 58.197 58.200 -0.077 0.000 1.018 15 S CB 0.299 63.447 63.200 -0.085 0.000 0.899 15 S HN 0.354 nan 8.310 nan 0.000 0.542 16 L N 1.286 122.425 121.223 -0.140 0.000 2.346 16 L HA 0.619 4.959 4.340 0.001 0.000 0.274 16 L C -0.465 176.239 176.870 -0.277 0.000 1.007 16 L CA -0.609 54.104 54.840 -0.212 0.000 0.818 16 L CB 1.602 43.580 42.059 -0.135 0.000 1.284 16 L HN 0.660 nan 8.230 nan 0.000 0.424 17 c N 0.023 118.316 118.600 -0.511 0.000 3.307 17 c HA 0.707 5.278 4.570 0.001 0.000 0.350 17 c C -0.212 173.682 174.090 -0.328 0.000 1.549 17 c CA -0.459 55.617 56.329 -0.422 0.000 1.396 17 c CB 2.634 44.892 42.510 -0.420 0.000 1.970 17 c HN 0.821 nan 8.230 nan 0.000 0.441 18 S N 0.157 115.840 115.700 -0.029 0.000 2.513 18 S HA 0.580 5.050 4.470 0.001 0.000 0.299 18 S C -0.766 173.942 174.600 0.180 0.000 1.087 18 S CA -0.455 57.788 58.200 0.072 0.000 1.012 18 S CB 1.525 64.723 63.200 -0.003 0.000 1.044 18 S HN 0.504 nan 8.310 nan 0.000 0.485 19 V N 3.042 122.927 119.914 -0.047 0.000 2.655 19 V HA 0.237 4.358 4.120 0.001 0.000 0.300 19 V C 1.469 177.390 176.094 -0.288 0.000 1.044 19 V CA 0.696 62.732 62.300 -0.441 0.000 1.095 19 V CB 0.745 32.111 31.823 -0.762 0.000 0.952 19 V HN 1.124 nan 8.190 nan 0.000 0.485 20 G N 3.815 112.493 108.800 -0.204 0.000 2.658 20 G HA2 0.179 4.139 3.960 0.001 0.000 0.217 20 G HA3 0.179 4.139 3.960 0.001 0.000 0.217 20 G C -0.233 174.198 174.900 -0.783 0.000 1.319 20 G CA 0.318 45.205 45.100 -0.355 0.000 0.885 20 G HN 0.477 nan 8.290 nan 0.000 0.553 21 F N -0.481 119.533 119.950 0.105 0.000 2.619 21 F HA 0.507 5.035 4.527 0.002 0.000 0.308 21 F C -0.024 175.844 175.800 0.113 0.000 1.097 21 F CA -0.935 57.113 58.000 0.081 0.000 0.953 21 F CB 2.069 41.116 39.000 0.079 0.000 1.287 21 F HN -0.056 nan 8.300 nan 0.000 0.446 22 S N 1.833 117.692 115.700 0.264 0.000 2.533 22 S HA 0.584 5.054 4.470 0.001 0.000 0.282 22 S C -0.316 174.387 174.600 0.171 0.000 1.304 22 S CA -0.530 57.786 58.200 0.193 0.000 1.063 22 S CB 0.646 63.916 63.200 0.117 0.000 0.881 22 S HN 0.567 nan 8.310 nan 0.000 0.493 23 V N 0.501 120.497 119.914 0.136 0.000 3.181 23 V HA 0.954 5.075 4.120 0.001 0.000 0.308 23 V C -0.352 175.753 176.094 0.018 0.000 1.214 23 V CA -1.084 61.251 62.300 0.058 0.000 1.053 23 V CB 1.805 33.642 31.823 0.023 0.000 1.069 23 V HN 0.826 nan 8.190 nan 0.000 0.441 24 T N -0.661 113.871 114.554 -0.038 0.000 2.907 24 T HA 0.759 5.110 4.350 0.001 0.000 0.292 24 T C -0.589 174.032 174.700 -0.132 0.000 1.043 24 T CA -0.716 61.355 62.100 -0.049 0.000 1.003 24 T CB 2.248 71.101 68.868 -0.025 0.000 1.084 24 T HN 1.086 nan 8.240 nan 0.000 0.483 25 R N 1.030 121.452 120.500 -0.130 0.000 2.607 25 R HA 0.507 4.847 4.340 0.001 0.000 0.278 25 R C 0.901 177.164 176.300 -0.060 0.000 1.637 25 R CA 0.531 56.528 56.100 -0.173 0.000 1.325 25 R CB 0.032 30.126 30.300 -0.344 0.000 1.211 25 R HN 1.330 nan 8.270 nan 0.000 0.565 26 G N 1.909 110.681 108.800 -0.046 0.000 2.556 26 G HA2 -0.446 3.514 3.960 0.001 0.000 0.283 26 G HA3 -0.446 3.514 3.960 0.001 0.000 0.283 26 G C 0.654 175.552 174.900 -0.005 0.000 1.177 26 G CA 0.265 45.354 45.100 -0.017 0.000 0.978 26 G HN 0.659 nan 8.290 nan 0.000 0.554 27 A N -0.552 122.273 122.820 0.010 0.000 2.167 27 A HA 0.478 4.799 4.320 0.001 0.000 0.214 27 A C 1.423 179.025 177.584 0.029 0.000 1.151 27 A CA 2.062 54.108 52.037 0.016 0.000 0.735 27 A CB -0.380 18.630 19.000 0.016 0.000 0.802 27 A HN 1.332 nan 8.150 nan 0.000 0.467 28 T N 1.920 116.502 114.554 0.046 0.000 2.832 28 T HA 0.315 4.665 4.350 0.001 0.000 0.296 28 T C -0.028 174.727 174.700 0.092 0.000 0.968 28 T CA -0.089 62.063 62.100 0.087 0.000 1.107 28 T CB 0.864 69.834 68.868 0.169 0.000 0.916 28 T HN 0.325 nan 8.240 nan 0.000 0.517 29 K N 1.619 122.075 120.400 0.092 0.000 2.144 29 K HA 0.678 4.999 4.320 0.001 0.000 0.270 29 K C 0.462 177.153 176.600 0.152 0.000 1.005 29 K CA -0.710 55.631 56.287 0.091 0.000 0.932 29 K CB 1.421 33.958 32.500 0.061 0.000 1.021 29 K HN 0.798 nan 8.250 nan 0.000 0.462 30 G N 1.197 110.093 108.800 0.160 0.000 2.550 30 G HA2 0.578 4.538 3.960 0.001 0.000 0.293 30 G HA3 0.578 4.538 3.960 0.001 0.000 0.293 30 G C -1.929 173.091 174.900 0.200 0.000 1.402 30 G CA -0.875 44.337 45.100 0.187 0.000 0.784 30 G HN 0.483 nan 8.290 nan 0.000 0.482 31 F N -0.385 119.610 119.950 0.074 0.000 2.591 31 F HA 0.758 5.285 4.527 -0.000 0.000 0.309 31 F C -0.231 175.596 175.800 0.044 0.000 1.098 31 F CA -1.653 56.359 58.000 0.021 0.000 0.937 31 F CB 1.274 40.221 39.000 -0.089 0.000 1.250 31 F HN 0.653 nan 8.300 nan 0.000 0.447 32 V N 0.329 120.474 119.914 0.385 0.000 2.785 32 V HA 0.891 5.012 4.120 0.001 0.000 0.300 32 V C -0.161 176.154 176.094 0.368 0.000 1.062 32 V CA 0.306 62.803 62.300 0.329 0.000 1.029 32 V CB 0.936 32.962 31.823 0.338 0.000 1.024 32 V HN 1.253 nan 8.190 nan 0.000 0.477 33 T N 1.449 116.177 114.554 0.289 0.000 2.648 33 T HA 0.694 5.044 4.350 0.001 0.000 0.304 33 T C -0.600 174.248 174.700 0.247 0.000 1.312 33 T CA 0.009 62.282 62.100 0.289 0.000 1.023 33 T CB 1.338 70.445 68.868 0.399 0.000 1.612 33 T HN 1.624 nan 8.240 nan 0.000 0.487 34 A N 0.112 123.041 122.820 0.182 0.000 2.354 34 A HA 0.608 4.929 4.320 0.001 0.000 0.269 34 A C 1.502 179.126 177.584 0.066 0.000 1.109 34 A CA 0.333 52.414 52.037 0.072 0.000 0.800 34 A CB 0.176 19.068 19.000 -0.180 0.000 1.045 34 A HN 1.079 nan 8.150 nan 0.000 0.489 35 G N 0.518 109.395 108.800 0.129 0.000 2.432 35 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 35 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 35 G C 1.219 176.086 174.900 -0.055 0.000 1.135 35 G CA 1.190 46.398 45.100 0.180 0.000 0.767 35 G HN 1.049 nan 8.290 nan 0.000 0.550 36 H N -0.803 117.974 119.070 -0.489 0.000 2.561 36 H HA 0.027 4.584 4.556 0.001 0.000 0.278 36 H C 1.810 176.903 175.328 -0.390 0.000 1.014 36 H CA 0.948 56.455 56.048 -0.902 0.000 1.211 36 H CB -0.690 28.046 29.762 -1.711 0.000 1.365 36 H HN 0.288 nan 8.280 nan 0.000 0.594 37 c N 1.054 119.393 118.600 -0.436 0.000 2.468 37 c HA 0.345 4.916 4.570 0.001 0.000 0.277 37 c C 1.599 175.505 174.090 -0.307 0.000 1.400 37 c CA 0.681 56.872 56.329 -0.231 0.000 1.770 37 c CB -0.639 41.901 42.510 0.049 0.000 1.905 37 c HN 0.850 nan 8.230 nan 0.000 0.519 38 G N -0.637 107.810 108.800 -0.587 0.000 2.547 38 G HA2 0.506 4.467 3.960 0.001 0.000 0.291 38 G HA3 0.506 4.467 3.960 0.001 0.000 0.291 38 G C -0.836 173.579 174.900 -0.808 0.000 1.471 38 G CA 0.090 44.541 45.100 -1.081 0.000 0.798 38 G HN 0.164 nan 8.290 nan 0.000 0.504 39 T N -1.840 112.383 114.554 -0.550 0.000 2.927 39 T HA 0.644 4.994 4.350 0.001 0.000 0.281 39 T C 0.436 175.024 174.700 -0.187 0.000 0.998 39 T CA -0.667 61.285 62.100 -0.245 0.000 1.019 39 T CB 1.637 70.427 68.868 -0.129 0.000 1.061 39 T HN 0.762 nan 8.240 nan 0.000 0.518 40 V N 2.960 122.844 119.914 -0.050 0.000 2.617 40 V HA 0.063 4.184 4.120 0.001 0.000 0.304 40 V C 1.043 177.123 176.094 -0.023 0.000 1.040 40 V CA 0.867 63.161 62.300 -0.009 0.000 1.149 40 V CB -0.879 30.941 31.823 -0.005 0.000 0.914 40 V HN 1.127 nan 8.190 nan 0.000 0.487 41 N N 0.576 119.270 118.700 -0.009 0.000 2.980 41 N HA -0.169 4.571 4.740 0.001 0.000 0.219 41 N C 0.441 175.955 175.510 0.007 0.000 0.883 41 N CA 0.575 53.615 53.050 -0.017 0.000 1.018 41 N CB -0.813 37.658 38.487 -0.026 0.000 1.041 41 N HN 0.988 nan 8.380 nan 0.000 0.592 42 A N 0.880 123.706 122.820 0.010 0.000 2.498 42 A HA 0.371 4.691 4.320 0.001 0.000 0.239 42 A C 0.591 178.261 177.584 0.144 0.000 1.068 42 A CA 0.732 52.773 52.037 0.005 0.000 0.766 42 A CB 0.280 19.163 19.000 -0.194 0.000 1.003 42 A HN 0.187 nan 8.150 nan 0.000 0.497 43 T N 2.237 116.849 114.554 0.098 0.000 2.780 43 T HA 0.501 4.852 4.350 0.001 0.000 0.294 43 T C 0.381 175.188 174.700 0.179 0.000 0.949 43 T CA 0.504 62.668 62.100 0.106 0.000 1.074 43 T CB 0.912 69.814 68.868 0.056 0.000 0.910 43 T HN 0.982 nan 8.240 nan 0.000 0.501 44 A N 4.693 127.618 122.820 0.176 0.000 2.301 44 A HA 0.731 5.051 4.320 0.001 0.000 0.312 44 A C 0.169 177.865 177.584 0.188 0.000 1.182 44 A CA -0.765 51.429 52.037 0.262 0.000 0.826 44 A CB 0.671 19.760 19.000 0.148 0.000 1.134 44 A HN 0.824 nan 8.150 nan 0.000 0.501 45 R N 1.163 121.802 120.500 0.231 0.000 2.686 45 R HA 0.703 5.044 4.340 0.001 0.000 0.286 45 R C -1.488 174.914 176.300 0.172 0.000 0.969 45 R CA -0.465 55.726 56.100 0.153 0.000 0.898 45 R CB 2.152 32.515 30.300 0.105 0.000 1.183 45 R HN 0.695 nan 8.270 nan 0.000 0.456 46 I N 0.609 121.250 120.570 0.117 0.000 2.533 46 I HA 0.279 4.450 4.170 0.001 0.000 0.290 46 I C 0.699 176.850 176.117 0.056 0.000 1.056 46 I CA -0.437 60.920 61.300 0.094 0.000 1.057 46 I CB 2.268 40.314 38.000 0.076 0.000 1.240 46 I HN 0.925 nan 8.210 nan 0.000 0.423 47 G N 3.986 112.812 108.800 0.043 0.000 2.283 47 G HA2 -0.140 3.821 3.960 0.001 0.000 0.280 47 G HA3 -0.140 3.821 3.960 0.001 0.000 0.280 47 G C 1.011 175.927 174.900 0.028 0.000 1.029 47 G CA 0.693 45.810 45.100 0.029 0.000 0.840 47 G HN 1.631 nan 8.290 nan 0.000 0.505 48 G N -2.271 106.549 108.800 0.033 0.000 2.205 48 G HA2 0.173 4.134 3.960 0.001 0.000 0.261 48 G HA3 0.173 4.134 3.960 0.001 0.000 0.261 48 G C 0.686 175.604 174.900 0.031 0.000 0.980 48 G CA 1.323 46.441 45.100 0.029 0.000 0.632 48 G HN 2.349 nan 8.290 nan 0.000 0.533 49 A N -0.224 122.617 122.820 0.036 0.000 2.325 49 A HA 0.811 5.132 4.320 0.001 0.000 0.333 49 A C 0.338 177.948 177.584 0.043 0.000 1.155 49 A CA -0.101 51.956 52.037 0.033 0.000 0.814 49 A CB 1.775 20.791 19.000 0.026 0.000 1.206 49 A HN 1.111 nan 8.150 nan 0.000 0.482 50 V N 2.551 122.486 119.914 0.035 0.000 2.529 50 V HA 0.155 4.276 4.120 0.001 0.000 0.292 50 V C 1.357 177.469 176.094 0.030 0.000 1.028 50 V CA 0.911 63.233 62.300 0.036 0.000 1.074 50 V CB 0.992 32.829 31.823 0.022 0.000 0.958 50 V HN 1.047 nan 8.190 nan 0.000 0.481 51 V N 1.878 121.814 119.914 0.037 0.000 3.635 51 V HA 0.807 4.927 4.120 0.001 0.000 0.266 51 V C 0.672 176.755 176.094 -0.019 0.000 1.316 51 V CA 0.922 63.238 62.300 0.026 0.000 1.060 51 V CB 0.077 31.939 31.823 0.066 0.000 0.820 51 V HN 1.110 nan 8.190 nan 0.000 0.447 52 G N 0.304 109.075 108.800 -0.047 0.000 2.323 52 G HA2 0.501 4.462 3.960 0.001 0.000 0.291 52 G HA3 0.501 4.462 3.960 0.001 0.000 0.291 52 G C -0.708 174.113 174.900 -0.133 0.000 1.278 52 G CA 0.283 45.310 45.100 -0.122 0.000 0.860 52 G HN 0.986 nan 8.290 nan 0.000 0.504 53 T N -2.316 112.108 114.554 -0.218 0.000 2.896 53 T HA 0.666 5.017 4.350 0.001 0.000 0.297 53 T C -1.017 173.498 174.700 -0.308 0.000 1.108 53 T CA -0.700 61.310 62.100 -0.150 0.000 1.004 53 T CB 1.800 70.609 68.868 -0.097 0.000 1.159 53 T HN 0.595 nan 8.240 nan 0.000 0.499 54 F N 1.707 121.470 119.950 -0.312 0.000 2.533 54 F HA 0.485 5.011 4.527 -0.000 0.000 0.378 54 F C 1.579 177.094 175.800 -0.476 0.000 1.070 54 F CA -0.195 57.569 58.000 -0.393 0.000 1.172 54 F CB 0.504 39.364 39.000 -0.234 0.000 1.085 54 F HN 0.929 nan 8.300 nan 0.000 0.552 55 A N 3.447 125.830 122.820 -0.728 0.000 1.935 55 A HA 0.589 4.910 4.320 0.001 0.000 0.214 55 A C 0.855 178.149 177.584 -0.484 0.000 1.178 55 A CA 1.042 52.610 52.037 -0.782 0.000 0.640 55 A CB -0.132 17.903 19.000 -1.609 0.000 0.825 55 A HN 0.800 nan 8.150 nan 0.000 0.447 56 A N -1.102 121.416 122.820 -0.503 0.000 2.608 56 A HA 0.695 5.016 4.320 0.001 0.000 0.292 56 A C -0.964 176.592 177.584 -0.047 0.000 1.066 56 A CA -0.423 51.493 52.037 -0.201 0.000 0.676 56 A CB 0.971 19.839 19.000 -0.221 0.000 1.277 56 A HN 0.971 nan 8.150 nan 0.000 0.413 57 R N -1.044 119.558 120.500 0.170 0.000 2.664 57 R HA 0.746 5.086 4.340 0.001 0.000 0.266 57 R C -2.140 174.350 176.300 0.316 0.000 1.046 57 R CA -0.698 55.572 56.100 0.283 0.000 0.885 57 R CB 1.217 31.665 30.300 0.246 0.000 1.254 57 R HN 0.814 nan 8.270 nan 0.000 0.465 58 V N 2.179 122.301 119.914 0.346 0.000 2.488 58 V HA 0.718 4.839 4.120 0.001 0.000 0.293 58 V C -1.517 174.791 176.094 0.357 0.000 1.027 58 V CA -0.434 62.037 62.300 0.286 0.000 0.862 58 V CB 1.186 33.148 31.823 0.232 0.000 1.008 58 V HN 0.755 nan 8.190 nan 0.000 0.428 59 F N 7.644 127.680 119.950 0.143 0.000 2.651 59 F HA 0.689 5.217 4.527 0.001 0.000 0.327 59 F C -2.528 173.340 175.800 0.114 0.000 1.133 59 F CA -0.749 57.339 58.000 0.147 0.000 1.076 59 F CB 2.045 41.145 39.000 0.168 0.000 1.315 59 F HN 0.461 nan 8.300 nan 0.000 0.499 60 P HA 0.638 nan 4.420 nan 0.000 0.344 60 P C 0.545 177.721 177.300 -0.208 0.000 1.321 60 P CA 0.901 63.502 63.100 -0.832 0.000 0.773 60 P CB 0.809 32.040 31.700 -0.781 0.000 1.723 61 G N -0.583 108.143 108.800 -0.123 0.000 5.045 61 G HA2 -0.200 3.761 3.960 0.001 0.000 0.229 61 G HA3 -0.200 3.761 3.960 0.001 0.000 0.229 61 G C 0.435 175.353 174.900 0.031 0.000 1.440 61 G CA 0.305 45.383 45.100 -0.036 0.000 0.936 61 G HN 0.698 nan 8.290 nan 0.000 0.690 62 N N 1.038 119.793 118.700 0.092 0.000 2.815 62 N HA 0.593 5.334 4.740 0.001 0.000 0.315 62 N C -1.527 174.175 175.510 0.320 0.000 1.320 62 N CA -0.191 52.958 53.050 0.164 0.000 0.846 62 N CB 1.515 40.091 38.487 0.149 0.000 1.344 62 N HN 0.338 nan 8.380 nan 0.000 0.593 63 D N 0.250 120.866 120.400 0.359 0.000 2.586 63 D HA 0.207 4.848 4.640 0.001 0.000 0.254 63 D C -1.110 175.396 176.300 0.344 0.000 1.248 63 D CA -0.350 53.939 54.000 0.483 0.000 0.843 63 D CB 0.368 41.499 40.800 0.550 0.000 1.332 63 D HN 0.556 nan 8.370 nan 0.000 0.523 64 R N 0.593 121.299 120.500 0.344 0.000 2.774 64 R HA 0.966 5.306 4.340 0.001 0.000 0.272 64 R C -1.559 174.968 176.300 0.378 0.000 1.000 64 R CA -1.167 55.138 56.100 0.341 0.000 0.906 64 R CB 1.691 32.199 30.300 0.348 0.000 1.227 64 R HN 0.090 nan 8.270 nan 0.000 0.468 65 A N 1.431 124.466 122.820 0.359 0.000 2.586 65 A HA 0.630 4.951 4.320 0.001 0.000 0.291 65 A C -2.219 175.470 177.584 0.175 0.000 1.062 65 A CA -0.784 51.417 52.037 0.272 0.000 0.666 65 A CB 1.564 20.767 19.000 0.338 0.000 1.281 65 A HN 0.831 nan 8.150 nan 0.000 0.421 66 W N 0.977 122.090 121.300 -0.312 0.000 3.022 66 W HA 0.669 5.331 4.660 0.002 0.000 0.335 66 W C -2.235 173.884 176.519 -0.667 0.000 1.133 66 W CA -1.088 55.998 57.345 -0.432 0.000 1.219 66 W CB 0.824 30.088 29.460 -0.326 0.000 1.409 66 W HN 0.534 nan 8.180 nan 0.000 0.507 67 V N 3.366 122.700 119.914 -0.968 0.000 2.370 67 V HA 0.189 4.309 4.120 0.001 0.000 0.279 67 V C 0.461 176.020 176.094 -0.891 0.000 1.029 67 V CA -0.295 61.237 62.300 -1.279 0.000 0.870 67 V CB 1.161 31.847 31.823 -1.895 0.000 0.984 67 V HN 0.591 nan 8.190 nan 0.000 0.451 68 S N 6.316 121.463 115.700 -0.922 0.000 2.448 68 S HA 0.575 5.046 4.470 0.001 0.000 0.279 68 S C -0.384 174.028 174.600 -0.313 0.000 1.195 68 S CA -0.513 57.340 58.200 -0.578 0.000 1.051 68 S CB -0.135 62.661 63.200 -0.673 0.000 0.948 68 S HN 0.509 nan 8.310 nan 0.000 0.493 69 L N 4.048 125.184 121.223 -0.145 0.000 2.375 69 L HA 0.484 4.824 4.340 0.001 0.000 0.268 69 L C 1.096 177.942 176.870 -0.039 0.000 1.058 69 L CA -0.998 53.791 54.840 -0.085 0.000 0.803 69 L CB 1.294 43.343 42.059 -0.016 0.000 1.212 69 L HN 0.645 nan 8.230 nan 0.000 0.451 70 T N -2.563 111.974 114.554 -0.028 0.000 2.860 70 T HA 0.073 4.424 4.350 0.001 0.000 0.299 70 T C 1.095 175.796 174.700 0.002 0.000 1.045 70 T CA -0.388 61.703 62.100 -0.014 0.000 1.071 70 T CB 1.010 69.871 68.868 -0.010 0.000 0.985 70 T HN 0.659 nan 8.240 nan 0.000 0.537 71 S N 1.074 116.777 115.700 0.005 0.000 2.500 71 S HA -0.008 4.462 4.470 0.001 0.000 0.239 71 S C 2.173 176.778 174.600 0.009 0.000 0.989 71 S CA 0.362 58.568 58.200 0.009 0.000 0.951 71 S CB -0.728 62.477 63.200 0.008 0.000 0.759 71 S HN 0.962 nan 8.310 nan 0.000 0.523 72 A N 0.775 123.599 122.820 0.007 0.000 2.168 72 A HA 0.055 4.375 4.320 0.001 0.000 0.215 72 A C 1.213 178.803 177.584 0.010 0.000 1.152 72 A CA 0.390 52.431 52.037 0.007 0.000 0.716 72 A CB -0.141 18.863 19.000 0.006 0.000 0.794 72 A HN 0.383 nan 8.150 nan 0.000 0.465 73 Q N 0.209 120.017 119.800 0.014 0.000 2.394 73 Q HA 0.286 4.627 4.340 0.001 0.000 0.248 73 Q C -0.724 175.286 176.000 0.017 0.000 0.992 73 Q CA 0.465 56.280 55.803 0.021 0.000 0.888 73 Q CB 0.295 29.054 28.738 0.035 0.000 1.257 73 Q HN 0.174 nan 8.270 nan 0.000 0.462 74 T N 2.336 116.898 114.554 0.012 0.000 2.821 74 T HA 0.435 4.786 4.350 0.001 0.000 0.307 74 T C 0.247 174.949 174.700 0.004 0.000 1.034 74 T CA -0.518 61.583 62.100 0.002 0.000 0.953 74 T CB 0.213 69.074 68.868 -0.012 0.000 0.968 74 T HN 0.244 nan 8.240 nan 0.000 0.462 75 L N 4.623 125.853 121.223 0.012 0.000 2.367 75 L HA 0.501 4.842 4.340 0.001 0.000 0.275 75 L C -0.262 176.606 176.870 -0.003 0.000 1.129 75 L CA -0.411 54.442 54.840 0.021 0.000 0.839 75 L CB 0.439 42.519 42.059 0.035 0.000 1.133 75 L HN 0.399 nan 8.230 nan 0.000 0.453 76 L N 5.276 126.495 121.223 -0.007 0.000 2.401 76 L HA 0.444 4.784 4.340 0.001 0.000 0.266 76 L C -2.147 174.721 176.870 -0.004 0.000 0.991 76 L CA -1.544 53.274 54.840 -0.036 0.000 0.818 76 L CB 2.699 44.702 42.059 -0.094 0.000 1.321 76 L HN 0.385 nan 8.230 nan 0.000 0.413 77 P HA 0.220 nan 4.420 nan 0.000 0.218 77 P C -0.882 176.441 177.300 0.037 0.000 1.793 77 P CA -0.093 63.023 63.100 0.027 0.000 0.941 77 P CB -0.031 31.672 31.700 0.005 0.000 1.919 78 R N -0.556 119.975 120.500 0.053 0.000 2.739 78 R HA 0.697 5.037 4.340 0.001 0.000 0.271 78 R C -1.198 175.180 176.300 0.129 0.000 1.010 78 R CA -1.109 55.038 56.100 0.078 0.000 0.897 78 R CB 2.304 32.588 30.300 -0.027 0.000 1.236 78 R HN -0.132 nan 8.270 nan 0.000 0.466 79 V N 1.118 121.129 119.914 0.162 0.000 2.656 79 V HA 0.514 4.635 4.120 0.001 0.000 0.307 79 V C -0.207 175.941 176.094 0.090 0.000 1.051 79 V CA -0.972 61.394 62.300 0.109 0.000 0.893 79 V CB 1.861 33.763 31.823 0.132 0.000 0.999 79 V HN 0.958 nan 8.190 nan 0.000 0.426 80 A N 3.373 126.211 122.820 0.030 0.000 2.488 80 A HA 0.520 4.840 4.320 0.001 0.000 0.249 80 A C 0.195 177.628 177.584 -0.252 0.000 1.083 80 A CA 0.178 52.156 52.037 -0.099 0.000 0.768 80 A CB -0.204 18.753 19.000 -0.073 0.000 1.017 80 A HN 0.871 nan 8.150 nan 0.000 0.496 81 N N 1.800 120.227 118.700 -0.455 0.000 2.690 81 N HA 0.465 5.205 4.740 0.001 0.000 0.255 81 N C 0.484 175.742 175.510 -0.421 0.000 1.195 81 N CA 0.875 53.527 53.050 -0.664 0.000 0.790 81 N CB 0.361 38.240 38.487 -1.013 0.000 1.216 81 N HN 1.465 nan 8.380 nan 0.000 0.528 82 G N 2.167 110.811 108.800 -0.259 0.000 2.556 82 G HA2 -0.346 3.614 3.960 0.001 0.000 0.283 82 G HA3 -0.346 3.614 3.960 0.001 0.000 0.283 82 G C 0.799 175.533 174.900 -0.277 0.000 1.177 82 G CA 0.635 45.614 45.100 -0.203 0.000 0.978 82 G HN 1.228 nan 8.290 nan 0.000 0.554 83 S N -0.316 115.220 115.700 -0.274 0.000 2.593 83 S HA 0.553 5.023 4.470 0.001 0.000 0.217 83 S C 1.195 175.466 174.600 -0.548 0.000 0.966 83 S CA 1.240 59.249 58.200 -0.317 0.000 0.914 83 S CB 0.244 63.334 63.200 -0.184 0.000 0.776 83 S HN 0.906 nan 8.310 nan 0.000 0.523 84 S N 0.489 115.832 115.700 -0.594 0.000 2.677 84 S HA 0.822 5.292 4.470 0.001 0.000 0.290 84 S C -0.875 173.060 174.600 -1.108 0.000 1.124 84 S CA -0.562 57.218 58.200 -0.701 0.000 1.017 84 S CB 0.370 63.369 63.200 -0.336 0.000 1.215 84 S HN 0.396 nan 8.310 nan 0.000 0.524 85 F N -0.032 119.840 119.950 -0.129 0.000 2.601 85 F HA 0.527 5.054 4.527 0.000 0.000 0.309 85 F C -0.716 175.011 175.800 -0.121 0.000 1.089 85 F CA -0.926 57.000 58.000 -0.123 0.000 0.940 85 F CB 1.293 40.250 39.000 -0.072 0.000 1.273 85 F HN 0.098 nan 8.300 nan 0.000 0.450 86 V N 1.509 121.468 119.914 0.076 0.000 2.398 86 V HA 0.406 4.526 4.120 0.001 0.000 0.286 86 V C -0.168 175.990 176.094 0.107 0.000 1.026 86 V CA -0.680 61.652 62.300 0.052 0.000 0.868 86 V CB 1.637 33.485 31.823 0.042 0.000 0.982 86 V HN 0.819 nan 8.190 nan 0.000 0.443 87 T N 4.564 119.167 114.554 0.082 0.000 2.851 87 T HA 0.292 4.643 4.350 0.001 0.000 0.298 87 T C 0.084 174.827 174.700 0.071 0.000 0.977 87 T CA -0.180 61.959 62.100 0.065 0.000 1.126 87 T CB 1.145 70.035 68.868 0.037 0.000 0.916 87 T HN 0.378 nan 8.240 nan 0.000 0.529 88 V N 5.598 125.557 119.914 0.075 0.000 2.427 88 V HA 0.210 4.331 4.120 0.001 0.000 0.268 88 V C 1.206 177.310 176.094 0.016 0.000 1.046 88 V CA -0.000 62.337 62.300 0.061 0.000 0.970 88 V CB 0.582 32.458 31.823 0.089 0.000 1.001 88 V HN 0.817 nan 8.190 nan 0.000 0.476 89 R N 2.954 123.455 120.500 0.002 0.000 2.307 89 R HA 0.472 4.813 4.340 0.001 0.000 0.200 89 R C 0.834 177.119 176.300 -0.024 0.000 0.893 89 R CA 0.498 56.594 56.100 -0.006 0.000 1.042 89 R CB 1.047 31.350 30.300 0.004 0.000 1.059 89 R HN 0.858 nan 8.270 nan 0.000 0.530 90 G N -0.452 108.320 108.800 -0.047 0.000 2.325 90 G HA2 0.085 4.045 3.960 0.001 0.000 0.295 90 G HA3 0.085 4.045 3.960 0.001 0.000 0.295 90 G C -0.932 173.908 174.900 -0.099 0.000 1.274 90 G CA -0.225 44.838 45.100 -0.061 0.000 0.857 90 G HN -0.016 nan 8.290 nan 0.000 0.499 91 S N -0.893 114.756 115.700 -0.085 0.000 2.835 91 S HA 0.381 4.851 4.470 0.001 0.000 0.248 91 S C 0.125 174.699 174.600 -0.043 0.000 1.070 91 S CA 0.129 58.270 58.200 -0.098 0.000 1.090 91 S CB 0.446 63.576 63.200 -0.116 0.000 0.978 91 S HN 0.715 nan 8.310 nan 0.000 0.510 92 T N 3.154 117.694 114.554 -0.023 0.000 2.829 92 T HA 0.097 4.448 4.350 0.001 0.000 0.293 92 T C 0.052 174.764 174.700 0.019 0.000 0.970 92 T CA 0.318 62.418 62.100 -0.000 0.000 1.168 92 T CB 0.410 69.281 68.868 0.006 0.000 0.911 92 T HN 0.576 nan 8.240 nan 0.000 0.535 93 E N 2.258 122.477 120.200 0.031 0.000 2.299 93 E HA 0.404 4.754 4.350 0.001 0.000 0.272 93 E C 0.076 176.716 176.600 0.067 0.000 1.043 93 E CA -0.714 55.723 56.400 0.062 0.000 0.895 93 E CB 0.451 30.188 29.700 0.061 0.000 1.011 93 E HN 0.729 nan 8.360 nan 0.000 0.432 94 A N 3.537 126.414 122.820 0.095 0.000 2.351 94 A HA 0.575 4.896 4.320 0.001 0.000 0.257 94 A C -0.030 177.608 177.584 0.089 0.000 1.087 94 A CA 0.052 52.143 52.037 0.091 0.000 0.798 94 A CB 0.899 19.967 19.000 0.113 0.000 1.033 94 A HN 0.765 nan 8.150 nan 0.000 0.488 95 A N 0.852 123.712 122.820 0.067 0.000 2.257 95 A HA 0.566 4.886 4.320 0.001 0.000 0.289 95 A C 0.229 177.849 177.584 0.059 0.000 1.095 95 A CA -0.457 51.611 52.037 0.052 0.000 0.836 95 A CB 0.107 19.129 19.000 0.037 0.000 1.111 95 A HN 1.101 nan 8.150 nan 0.000 0.497 96 V N 0.874 120.812 119.914 0.040 0.000 2.694 96 V HA 0.390 4.510 4.120 0.001 0.000 0.306 96 V C 1.569 177.690 176.094 0.044 0.000 1.054 96 V CA 2.069 64.392 62.300 0.038 0.000 1.161 96 V CB 0.185 32.018 31.823 0.017 0.000 0.916 96 V HN 1.899 nan 8.190 nan 0.000 0.490 97 G N 3.535 112.368 108.800 0.055 0.000 2.259 97 G HA2 -0.095 3.866 3.960 0.001 0.000 0.217 97 G HA3 -0.095 3.866 3.960 0.001 0.000 0.217 97 G C 0.458 175.395 174.900 0.061 0.000 1.001 97 G CA 0.129 45.259 45.100 0.051 0.000 0.627 97 G HN 1.486 nan 8.290 nan 0.000 0.501 98 A N 0.694 123.558 122.820 0.074 0.000 2.407 98 A HA 0.810 5.131 4.320 0.001 0.000 0.248 98 A C 0.966 178.607 177.584 0.096 0.000 1.082 98 A CA 1.121 53.206 52.037 0.080 0.000 0.785 98 A CB 0.425 19.478 19.000 0.088 0.000 1.020 98 A HN 2.106 nan 8.150 nan 0.000 0.489 99 A N 0.826 123.694 122.820 0.080 0.000 2.371 99 A HA 0.567 4.887 4.320 0.001 0.000 0.257 99 A C -0.027 177.612 177.584 0.093 0.000 1.089 99 A CA -0.030 52.053 52.037 0.076 0.000 0.794 99 A CB 0.453 19.485 19.000 0.053 0.000 1.029 99 A HN 2.042 nan 8.150 nan 0.000 0.488 100 V N 1.497 121.464 119.914 0.089 0.000 3.147 100 V HA 0.536 4.657 4.120 0.001 0.000 0.299 100 V C -0.878 175.182 176.094 -0.057 0.000 1.302 100 V CA -0.521 61.834 62.300 0.091 0.000 1.015 100 V CB 1.768 33.745 31.823 0.257 0.000 1.086 100 V HN 1.235 nan 8.190 nan 0.000 0.437 101 c N 4.167 122.656 118.600 -0.186 0.000 2.848 101 c HA 0.970 5.541 4.570 0.001 0.000 0.317 101 c C -0.316 173.347 174.090 -0.711 0.000 1.260 101 c CA -0.847 55.163 56.329 -0.532 0.000 1.656 101 c CB 1.932 44.005 42.510 -0.727 0.000 2.174 101 c HN 1.086 nan 8.230 nan 0.000 0.479 102 R N 0.237 120.146 120.500 -0.985 0.000 2.808 102 R HA 0.841 5.181 4.340 0.001 0.000 0.272 102 R C -1.170 174.781 176.300 -0.581 0.000 0.995 102 R CA -0.271 55.240 56.100 -0.983 0.000 0.917 102 R CB 1.568 30.810 30.300 -1.763 0.000 1.217 102 R HN 0.573 nan 8.270 nan 0.000 0.471 103 S N -0.087 115.426 115.700 -0.311 0.000 2.557 103 S HA 0.857 5.328 4.470 0.001 0.000 0.291 103 S C -1.007 173.531 174.600 -0.105 0.000 1.116 103 S CA -0.203 57.944 58.200 -0.088 0.000 0.992 103 S CB 1.629 64.865 63.200 0.060 0.000 1.028 103 S HN 0.966 nan 8.310 nan 0.000 0.484 104 G N 2.427 111.185 108.800 -0.069 0.000 2.646 104 G HA2 0.437 4.397 3.960 0.001 0.000 0.291 104 G HA3 0.437 4.397 3.960 0.001 0.000 0.291 104 G C -0.148 174.728 174.900 -0.040 0.000 1.445 104 G CA -0.835 44.233 45.100 -0.052 0.000 0.814 104 G HN 0.692 nan 8.290 nan 0.000 0.495 105 R N -0.957 119.521 120.500 -0.037 0.000 2.316 105 R HA 0.155 4.496 4.340 0.001 0.000 0.202 105 R C 1.381 177.662 176.300 -0.032 0.000 1.029 105 R CA 2.006 58.084 56.100 -0.036 0.000 1.018 105 R CB -0.647 29.629 30.300 -0.041 0.000 0.888 105 R HN 0.352 nan 8.270 nan 0.000 0.471 106 T N -0.487 114.050 114.554 -0.028 0.000 2.988 106 T HA -0.019 4.331 4.350 0.001 0.000 0.240 106 T C 1.411 176.097 174.700 -0.023 0.000 1.014 106 T CA 1.361 63.448 62.100 -0.023 0.000 1.155 106 T CB 0.055 68.913 68.868 -0.016 0.000 0.872 106 T HN 0.555 nan 8.240 nan 0.000 0.440 107 T N -0.781 113.757 114.554 -0.027 0.000 3.069 107 T HA 0.531 4.882 4.350 0.001 0.000 0.252 107 T C 1.331 176.009 174.700 -0.037 0.000 1.053 107 T CA 0.537 62.618 62.100 -0.032 0.000 0.964 107 T CB -0.022 68.823 68.868 -0.037 0.000 1.005 107 T HN 0.581 nan 8.240 nan 0.000 0.532 108 G N 1.483 110.263 108.800 -0.033 0.000 2.528 108 G HA2 -0.276 3.684 3.960 0.001 0.000 0.262 108 G HA3 -0.276 3.684 3.960 0.001 0.000 0.262 108 G C -0.543 174.358 174.900 0.003 0.000 1.200 108 G CA -0.132 44.961 45.100 -0.012 0.000 0.951 108 G HN 0.676 nan 8.290 nan 0.000 0.566 109 Y N 2.680 122.908 120.300 -0.121 0.000 2.367 109 Y HA 0.625 5.175 4.550 0.001 0.000 0.342 109 Y C 0.159 175.977 175.900 -0.136 0.000 0.979 109 Y CA -0.495 57.520 58.100 -0.142 0.000 1.161 109 Y CB 0.878 39.264 38.460 -0.125 0.000 1.155 109 Y HN 0.503 nan 8.280 nan 0.000 0.503 110 Q N 5.194 124.695 119.800 -0.499 0.000 2.375 110 Q HA 0.484 4.824 4.340 0.001 0.000 0.271 110 Q C -1.211 174.469 176.000 -0.534 0.000 1.074 110 Q CA -0.588 54.981 55.803 -0.390 0.000 0.808 110 Q CB 2.300 30.871 28.738 -0.278 0.000 1.327 110 Q HN 0.722 nan 8.270 nan 0.000 0.441 111 c N 0.127 118.528 118.600 -0.331 0.000 2.667 111 c HA 1.035 5.605 4.570 0.001 0.000 0.323 111 c C 0.816 174.830 174.090 -0.127 0.000 1.214 111 c CA -0.219 55.950 56.329 -0.266 0.000 1.721 111 c CB 1.702 44.104 42.510 -0.180 0.000 2.275 111 c HN 1.039 nan 8.230 nan 0.000 0.491 112 G N 0.619 109.381 108.800 -0.062 0.000 2.529 112 G HA2 0.657 4.617 3.960 0.001 0.000 0.238 112 G HA3 0.657 4.617 3.960 0.001 0.000 0.238 112 G C -1.398 173.544 174.900 0.070 0.000 1.207 112 G CA -0.122 44.990 45.100 0.019 0.000 0.928 112 G HN 0.665 nan 8.290 nan 0.000 0.495 113 T N 0.498 115.121 114.554 0.115 0.000 2.900 113 T HA 0.578 4.928 4.350 0.001 0.000 0.295 113 T C -0.356 174.451 174.700 0.179 0.000 1.044 113 T CA -0.305 61.872 62.100 0.128 0.000 0.995 113 T CB 1.852 70.772 68.868 0.086 0.000 1.072 113 T HN 0.466 nan 8.240 nan 0.000 0.473 114 I N 2.829 123.506 120.570 0.178 0.000 2.396 114 I HA 0.161 4.332 4.170 0.001 0.000 0.289 114 I C 1.678 177.850 176.117 0.093 0.000 1.056 114 I CA -0.109 61.294 61.300 0.171 0.000 1.365 114 I CB 1.158 39.264 38.000 0.177 0.000 1.407 114 I HN 0.904 nan 8.210 nan 0.000 0.509 115 T N 2.001 116.594 114.554 0.065 0.000 2.990 115 T HA 0.526 4.876 4.350 0.001 0.000 0.249 115 T C 0.417 175.118 174.700 0.002 0.000 1.039 115 T CA 0.078 62.200 62.100 0.035 0.000 1.036 115 T CB 0.545 69.437 68.868 0.040 0.000 0.994 115 T HN 0.647 nan 8.240 nan 0.000 0.489 116 A N 0.228 123.031 122.820 -0.028 0.000 2.608 116 A HA 0.717 5.038 4.320 0.001 0.000 0.292 116 A C -1.618 175.902 177.584 -0.108 0.000 1.066 116 A CA -1.114 50.890 52.037 -0.055 0.000 0.676 116 A CB 1.346 20.316 19.000 -0.051 0.000 1.277 116 A HN 0.212 nan 8.150 nan 0.000 0.413 117 K N 0.339 120.678 120.400 -0.102 0.000 2.400 117 K HA 0.558 4.879 4.320 0.001 0.000 0.246 117 K C -0.001 176.529 176.600 -0.116 0.000 0.995 117 K CA -0.767 55.438 56.287 -0.137 0.000 0.840 117 K CB 1.702 34.139 32.500 -0.105 0.000 1.293 117 K HN 0.900 nan 8.250 nan 0.000 0.445 118 N N 0.456 119.080 118.700 -0.128 0.000 2.740 118 N HA -0.169 4.572 4.740 0.001 0.000 0.248 118 N C -1.178 174.274 175.510 -0.097 0.000 1.062 118 N CA -0.219 52.772 53.050 -0.099 0.000 0.704 118 N CB -0.440 38.005 38.487 -0.070 0.000 0.968 118 N HN 0.165 nan 8.380 nan 0.000 0.547 119 V N 1.239 121.081 119.914 -0.121 0.000 2.546 119 V HA 0.253 4.373 4.120 0.001 0.000 0.284 119 V C 0.890 176.916 176.094 -0.114 0.000 1.050 119 V CA 0.023 62.256 62.300 -0.111 0.000 0.981 119 V CB 1.666 33.416 31.823 -0.122 0.000 0.990 119 V HN 0.135 nan 8.190 nan 0.000 0.474 120 T N 4.360 118.848 114.554 -0.109 0.000 2.799 120 T HA 0.630 4.981 4.350 0.001 0.000 0.286 120 T C 0.069 174.660 174.700 -0.181 0.000 0.973 120 T CA -0.187 61.834 62.100 -0.130 0.000 1.035 120 T CB 1.332 70.135 68.868 -0.107 0.000 0.932 120 T HN 0.923 nan 8.240 nan 0.000 0.469 121 A N 3.801 126.447 122.820 -0.289 0.000 2.304 121 A HA 0.602 4.922 4.320 0.001 0.000 0.323 121 A C -0.002 177.257 177.584 -0.540 0.000 1.195 121 A CA -0.917 50.822 52.037 -0.497 0.000 0.826 121 A CB 0.494 18.960 19.000 -0.891 0.000 1.184 121 A HN 0.757 nan 8.150 nan 0.000 0.496 122 N N 2.693 121.174 118.700 -0.366 0.000 2.678 122 N HA 0.251 4.991 4.740 0.001 0.000 0.231 122 N C -1.090 174.351 175.510 -0.115 0.000 1.038 122 N CA 0.273 53.198 53.050 -0.210 0.000 0.932 122 N CB 0.410 38.836 38.487 -0.103 0.000 1.176 122 N HN 0.682 nan 8.380 nan 0.000 0.511 123 Y N 0.027 120.339 120.300 0.019 0.000 2.334 123 Y HA 0.231 4.782 4.550 0.002 0.000 0.325 123 Y C 1.791 177.707 175.900 0.027 0.000 1.308 123 Y CA -1.025 57.101 58.100 0.044 0.000 1.389 123 Y CB 0.760 39.297 38.460 0.127 0.000 1.328 123 Y HN 0.413 nan 8.280 nan 0.000 0.532 124 A N 0.778 123.736 122.820 0.230 0.000 1.948 124 A HA -0.247 4.073 4.320 0.001 0.000 0.220 124 A C 1.621 179.264 177.584 0.099 0.000 1.177 124 A CA 2.183 54.295 52.037 0.124 0.000 0.636 124 A CB -0.590 18.466 19.000 0.094 0.000 0.815 124 A HN 0.878 nan 8.150 nan 0.000 0.449 125 E N -1.396 118.882 120.200 0.131 0.000 2.435 125 E HA 0.396 4.747 4.350 0.001 0.000 0.195 125 E C 0.911 177.480 176.600 -0.053 0.000 1.029 125 E CA 0.707 57.131 56.400 0.040 0.000 0.865 125 E CB 0.134 29.868 29.700 0.056 0.000 0.833 125 E HN 0.768 nan 8.360 nan 0.000 0.510 126 G N -0.512 108.272 108.800 -0.026 0.000 2.369 126 G HA2 0.340 4.301 3.960 0.001 0.000 0.307 126 G HA3 0.340 4.301 3.960 0.001 0.000 0.307 126 G C -1.222 173.633 174.900 -0.076 0.000 1.327 126 G CA -0.684 44.374 45.100 -0.070 0.000 0.963 126 G HN 0.249 nan 8.290 nan 0.000 0.590 127 A N -1.042 121.719 122.820 -0.098 0.000 2.371 127 A HA 0.718 5.038 4.320 0.001 0.000 0.257 127 A C 0.089 177.604 177.584 -0.116 0.000 1.089 127 A CA -0.125 51.837 52.037 -0.124 0.000 0.794 127 A CB 1.087 20.026 19.000 -0.102 0.000 1.029 127 A HN 1.736 nan 8.150 nan 0.000 0.488 128 V N 3.780 123.613 119.914 -0.135 0.000 2.444 128 V HA 0.402 4.523 4.120 0.001 0.000 0.294 128 V C 0.196 176.248 176.094 -0.069 0.000 1.022 128 V CA -0.497 61.783 62.300 -0.032 0.000 0.850 128 V CB 1.349 33.266 31.823 0.157 0.000 0.992 128 V HN 1.024 nan 8.190 nan 0.000 0.426 129 R N 2.437 122.914 120.500 -0.038 0.000 2.782 129 R HA 0.680 5.020 4.340 0.001 0.000 0.258 129 R C 1.060 177.336 176.300 -0.040 0.000 1.055 129 R CA -0.179 55.890 56.100 -0.052 0.000 1.065 129 R CB 1.328 31.599 30.300 -0.048 0.000 1.172 129 R HN 0.998 nan 8.270 nan 0.000 0.510 130 G N 0.760 109.524 108.800 -0.061 0.000 2.160 130 G HA2 -0.261 3.699 3.960 0.001 0.000 0.251 130 G HA3 -0.261 3.699 3.960 0.001 0.000 0.251 130 G C -0.015 174.822 174.900 -0.105 0.000 1.008 130 G CA 0.018 45.077 45.100 -0.069 0.000 0.724 130 G HN 0.303 nan 8.290 nan 0.000 0.514 131 L N 0.563 121.708 121.223 -0.129 0.000 2.395 131 L HA 0.488 4.829 4.340 0.001 0.000 0.269 131 L C 0.876 177.533 176.870 -0.355 0.000 1.133 131 L CA -0.360 54.353 54.840 -0.212 0.000 0.812 131 L CB 1.016 42.985 42.059 -0.149 0.000 1.125 131 L HN 0.098 nan 8.230 nan 0.000 0.452 132 T N 1.857 116.001 114.554 -0.682 0.000 2.837 132 T HA 0.226 4.576 4.350 0.001 0.000 0.285 132 T C -0.314 173.893 174.700 -0.822 0.000 0.984 132 T CA -0.403 61.181 62.100 -0.860 0.000 1.049 132 T CB 1.392 69.445 68.868 -1.358 0.000 0.947 132 T HN 0.493 nan 8.240 nan 0.000 0.472 133 Q N 1.556 121.102 119.800 -0.422 0.000 2.282 133 Q HA 0.631 4.972 4.340 0.001 0.000 0.260 133 Q C -0.425 175.538 176.000 -0.061 0.000 0.964 133 Q CA -0.712 54.961 55.803 -0.216 0.000 0.880 133 Q CB 1.160 29.834 28.738 -0.108 0.000 1.286 133 Q HN 0.867 nan 8.270 nan 0.000 0.445 134 G N 1.731 110.581 108.800 0.084 0.000 2.658 134 G HA2 0.287 4.247 3.960 0.001 0.000 0.292 134 G HA3 0.287 4.247 3.960 0.001 0.000 0.292 134 G C -0.482 174.596 174.900 0.296 0.000 1.320 134 G CA -0.807 44.476 45.100 0.304 0.000 0.933 134 G HN 0.800 nan 8.290 nan 0.000 0.476 135 N N -1.024 117.825 118.700 0.247 0.000 2.234 135 N HA 0.352 5.092 4.740 0.001 0.000 0.227 135 N C 0.512 176.101 175.510 0.133 0.000 1.151 135 N CA 0.097 53.247 53.050 0.167 0.000 0.865 135 N CB 0.793 39.342 38.487 0.103 0.000 1.066 135 N HN 0.604 nan 8.380 nan 0.000 0.515 136 A N 0.575 123.486 122.820 0.153 0.000 2.425 136 A HA 0.430 4.751 4.320 0.001 0.000 0.249 136 A C 0.986 178.584 177.584 0.023 0.000 1.084 136 A CA -0.528 51.502 52.037 -0.011 0.000 0.781 136 A CB -0.248 18.614 19.000 -0.230 0.000 1.019 136 A HN 0.658 nan 8.150 nan 0.000 0.490 137 c N 1.877 120.464 118.600 -0.022 0.000 2.563 137 c HA 0.899 5.469 4.570 0.001 0.000 0.358 137 c C -0.014 174.070 174.090 -0.009 0.000 1.336 137 c CA -0.309 56.027 56.329 0.012 0.000 2.454 137 c CB -0.146 42.366 42.510 0.003 0.000 2.448 137 c HN 1.193 nan 8.230 nan 0.000 0.670 138 M N 1.078 120.699 119.600 0.035 0.000 2.880 138 M HA 0.896 5.377 4.480 0.001 0.000 0.269 138 M C -0.564 175.763 176.300 0.044 0.000 1.248 138 M CA 0.052 55.375 55.300 0.037 0.000 0.821 138 M CB 1.083 33.751 32.600 0.113 0.000 1.650 138 M HN 1.353 nan 8.290 nan 0.000 0.479 139 G N -0.292 108.531 108.800 0.038 0.000 2.684 139 G HA2 0.691 4.651 3.960 0.001 0.000 0.290 139 G HA3 0.691 4.651 3.960 0.001 0.000 0.290 139 G C -1.636 173.283 174.900 0.032 0.000 1.425 139 G CA -1.310 43.808 45.100 0.031 0.000 0.822 139 G HN 0.838 nan 8.290 nan 0.000 0.482 140 R N -0.275 120.238 120.500 0.021 0.000 2.502 140 R HA 0.368 4.709 4.340 0.001 0.000 0.292 140 R C 1.351 177.654 176.300 0.005 0.000 0.998 140 R CA 1.667 57.776 56.100 0.014 0.000 1.056 140 R CB 0.492 30.793 30.300 0.000 0.000 0.939 140 R HN 1.456 nan 8.270 nan 0.000 0.411 141 G N 2.481 111.286 108.800 0.008 0.000 2.307 141 G HA2 -0.224 3.737 3.960 0.001 0.000 0.210 141 G HA3 -0.224 3.737 3.960 0.001 0.000 0.210 141 G C 0.542 175.435 174.900 -0.012 0.000 1.005 141 G CA 0.029 45.118 45.100 -0.019 0.000 0.634 141 G HN 0.603 nan 8.290 nan 0.000 0.496 142 D N 1.447 121.858 120.400 0.018 0.000 2.312 142 D HA 0.150 4.791 4.640 0.001 0.000 0.211 142 D C 1.494 177.837 176.300 0.071 0.000 0.964 142 D CA 0.929 54.946 54.000 0.029 0.000 0.877 142 D CB -0.103 40.719 40.800 0.037 0.000 0.924 142 D HN 0.388 nan 8.370 nan 0.000 0.515 143 S N -0.646 115.109 115.700 0.091 0.000 2.599 143 S HA 0.206 4.677 4.470 0.001 0.000 0.303 143 S C 1.616 176.253 174.600 0.060 0.000 1.267 143 S CA 0.889 59.156 58.200 0.112 0.000 1.055 143 S CB 0.659 63.925 63.200 0.109 0.000 0.790 143 S HN 0.495 nan 8.310 nan 0.000 0.500 144 G N 2.343 111.203 108.800 0.101 0.000 2.267 144 G HA2 -0.216 3.745 3.960 0.001 0.000 0.257 144 G HA3 -0.216 3.745 3.960 0.001 0.000 0.257 144 G C 0.461 175.434 174.900 0.123 0.000 0.998 144 G CA 0.076 45.259 45.100 0.139 0.000 0.620 144 G HN 1.180 nan 8.290 nan 0.000 0.529 145 G N 0.406 109.260 108.800 0.091 0.000 2.594 145 G HA2 0.506 4.467 3.960 0.001 0.000 0.243 145 G HA3 0.506 4.467 3.960 0.001 0.000 0.243 145 G C 0.546 175.432 174.900 -0.024 0.000 1.229 145 G CA 0.792 45.887 45.100 -0.008 0.000 0.843 145 G HN 1.127 nan 8.290 nan 0.000 0.578 146 S N -0.305 115.249 115.700 -0.243 0.000 2.549 146 S HA 0.142 4.612 4.470 0.001 0.000 0.286 146 S C -1.004 173.563 174.600 -0.055 0.000 1.314 146 S CA 0.157 58.148 58.200 -0.347 0.000 1.062 146 S CB 0.590 63.467 63.200 -0.538 0.000 0.865 146 S HN 0.477 nan 8.310 nan 0.000 0.498 147 W N 2.306 123.581 121.300 -0.042 0.000 2.471 147 W HA 0.743 5.403 4.660 0.001 0.000 0.318 147 W C -0.240 176.282 176.519 0.005 0.000 1.034 147 W CA -0.519 56.715 57.345 -0.185 0.000 1.224 147 W CB 0.998 30.049 29.460 -0.682 0.000 1.335 147 W HN 0.551 nan 8.180 nan 0.000 0.452 148 I N 2.923 123.587 120.570 0.157 0.000 2.841 148 I HA 0.425 4.595 4.170 0.001 0.000 0.298 148 I C 0.115 176.298 176.117 0.111 0.000 1.304 148 I CA -0.610 60.798 61.300 0.180 0.000 1.019 148 I CB 1.925 40.095 38.000 0.283 0.000 1.282 148 I HN 0.365 nan 8.210 nan 0.000 0.432 149 T N 1.496 116.112 114.554 0.102 0.000 2.849 149 T HA 0.202 4.553 4.350 0.001 0.000 0.284 149 T C 1.236 175.998 174.700 0.103 0.000 1.004 149 T CA 0.038 62.192 62.100 0.089 0.000 1.021 149 T CB 1.374 70.288 68.868 0.076 0.000 1.013 149 T HN 0.721 nan 8.240 nan 0.000 0.527 150 S N 0.646 116.405 115.700 0.098 0.000 2.419 150 S HA -0.044 4.426 4.470 0.001 0.000 0.233 150 S C 2.051 176.697 174.600 0.077 0.000 1.016 150 S CA 0.405 58.669 58.200 0.106 0.000 0.974 150 S CB -0.895 62.360 63.200 0.091 0.000 0.786 150 S HN 1.035 nan 8.310 nan 0.000 0.492 151 A N 0.825 123.683 122.820 0.063 0.000 2.252 151 A HA 0.548 4.868 4.320 0.001 0.000 0.207 151 A C 1.695 179.307 177.584 0.046 0.000 1.194 151 A CA 0.473 52.539 52.037 0.048 0.000 0.809 151 A CB -1.213 17.811 19.000 0.039 0.000 0.814 151 A HN 1.512 nan 8.150 nan 0.000 0.482 152 G N -1.390 107.447 108.800 0.062 0.000 2.141 152 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 152 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 152 G C -0.141 174.778 174.900 0.032 0.000 0.982 152 G CA 0.066 45.201 45.100 0.058 0.000 0.662 152 G HN 0.444 nan 8.290 nan 0.000 0.527 153 Q N 0.395 120.212 119.800 0.029 0.000 2.349 153 Q HA 0.623 4.963 4.340 0.001 0.000 0.254 153 Q C 0.573 176.559 176.000 -0.023 0.000 0.980 153 Q CA 0.371 56.171 55.803 -0.006 0.000 0.924 153 Q CB 1.269 30.014 28.738 0.010 0.000 1.209 153 Q HN 0.864 nan 8.270 nan 0.000 0.445 154 A N 3.349 126.083 122.820 -0.143 0.000 2.524 154 A HA 0.060 4.380 4.320 0.001 0.000 0.250 154 A C 0.854 178.341 177.584 -0.163 0.000 1.078 154 A CA 0.030 51.875 52.037 -0.320 0.000 0.761 154 A CB 0.335 18.722 19.000 -1.021 0.000 1.012 154 A HN 0.583 nan 8.150 nan 0.000 0.500 155 Q N 1.564 121.358 119.800 -0.011 0.000 2.390 155 Q HA 0.296 4.636 4.340 0.001 0.000 0.216 155 Q C 0.961 177.014 176.000 0.088 0.000 0.916 155 Q CA 1.242 57.056 55.803 0.018 0.000 0.911 155 Q CB 0.614 29.285 28.738 -0.111 0.000 1.035 155 Q HN 1.127 nan 8.270 nan 0.000 0.541 156 G N -0.138 108.735 108.800 0.122 0.000 2.323 156 G HA2 0.362 4.322 3.960 0.001 0.000 0.291 156 G HA3 0.362 4.322 3.960 0.001 0.000 0.291 156 G C -1.650 173.477 174.900 0.379 0.000 1.278 156 G CA -0.195 45.076 45.100 0.286 0.000 0.860 156 G HN 0.153 nan 8.290 nan 0.000 0.504 157 V N -2.674 117.451 119.914 0.353 0.000 2.680 157 V HA 0.833 4.953 4.120 0.001 0.000 0.309 157 V C 0.317 176.619 176.094 0.345 0.000 1.052 157 V CA -0.937 61.567 62.300 0.341 0.000 0.908 157 V CB 1.615 33.612 31.823 0.289 0.000 1.001 157 V HN 1.177 nan 8.190 nan 0.000 0.431 158 M N 3.911 123.778 119.600 0.444 0.000 2.327 158 M HA 0.211 4.691 4.480 0.001 0.000 0.353 158 M C 1.085 177.587 176.300 0.337 0.000 1.539 158 M CA 1.301 56.891 55.300 0.484 0.000 1.039 158 M CB 0.815 33.702 32.600 0.479 0.000 1.967 158 M HN 1.089 nan 8.290 nan 0.000 0.459 159 S N 2.746 118.640 115.700 0.324 0.000 2.517 159 S HA 0.636 5.107 4.470 0.001 0.000 0.228 159 S C 0.495 175.266 174.600 0.285 0.000 1.060 159 S CA 0.439 58.844 58.200 0.342 0.000 0.937 159 S CB 0.075 63.486 63.200 0.353 0.000 0.840 159 S HN 0.970 nan 8.310 nan 0.000 0.546 160 G N -1.524 107.454 108.800 0.297 0.000 2.489 160 G HA2 0.545 4.506 3.960 0.001 0.000 0.305 160 G HA3 0.545 4.506 3.960 0.001 0.000 0.305 160 G C -0.566 174.487 174.900 0.254 0.000 1.311 160 G CA -0.018 45.227 45.100 0.242 0.000 0.813 160 G HN 1.011 nan 8.290 nan 0.000 0.480 161 G N -1.000 107.933 108.800 0.220 0.000 2.349 161 G HA2 0.498 4.458 3.960 0.001 0.000 0.294 161 G HA3 0.498 4.458 3.960 0.001 0.000 0.294 161 G C -1.065 173.914 174.900 0.132 0.000 1.380 161 G CA -0.086 45.117 45.100 0.172 0.000 0.811 161 G HN 1.371 nan 8.290 nan 0.000 0.519 162 N N 0.391 119.152 118.700 0.102 0.000 3.178 162 N HA 0.210 4.951 4.740 0.001 0.000 0.300 162 N C 0.585 176.134 175.510 0.065 0.000 1.242 162 N CA 0.122 53.217 53.050 0.076 0.000 1.192 162 N CB 0.396 38.918 38.487 0.058 0.000 1.463 162 N HN 0.973 nan 8.380 nan 0.000 0.539 163 V N -1.194 118.759 119.914 0.065 0.000 2.740 163 V HA 0.156 4.277 4.120 0.001 0.000 0.303 163 V C 0.491 176.607 176.094 0.037 0.000 1.054 163 V CA -0.533 61.796 62.300 0.049 0.000 1.106 163 V CB 0.585 32.434 31.823 0.043 0.000 0.957 163 V HN 0.333 nan 8.190 nan 0.000 0.486 164 Q N 3.247 123.064 119.800 0.030 0.000 2.177 164 Q HA 0.303 4.644 4.340 0.001 0.000 0.183 164 Q C 1.850 177.860 176.000 0.018 0.000 1.040 164 Q CA 0.285 56.101 55.803 0.023 0.000 1.089 164 Q CB 0.639 29.390 28.738 0.021 0.000 1.130 164 Q HN 1.046 nan 8.270 nan 0.000 0.575 165 S N 0.434 116.143 115.700 0.014 0.000 2.419 165 S HA -0.167 4.303 4.470 0.001 0.000 0.233 165 S C 1.063 175.668 174.600 0.009 0.000 1.016 165 S CA 1.497 59.703 58.200 0.011 0.000 0.974 165 S CB -0.352 62.853 63.200 0.009 0.000 0.786 165 S HN 0.675 nan 8.310 nan 0.000 0.492 166 N N 1.536 120.242 118.700 0.009 0.000 2.461 166 N HA 0.172 4.913 4.740 0.001 0.000 0.188 166 N C 1.264 176.778 175.510 0.007 0.000 1.134 166 N CA 0.809 53.863 53.050 0.006 0.000 0.878 166 N CB -0.685 37.805 38.487 0.006 0.000 0.972 166 N HN 0.679 nan 8.380 nan 0.000 0.456 167 G N -0.153 108.653 108.800 0.010 0.000 2.176 167 G HA2 -0.320 3.641 3.960 0.001 0.000 0.253 167 G HA3 -0.320 3.641 3.960 0.001 0.000 0.253 167 G C -0.184 174.725 174.900 0.016 0.000 0.979 167 G CA 0.397 45.504 45.100 0.010 0.000 0.641 167 G HN 0.880 nan 8.290 nan 0.000 0.530 168 N N -1.191 117.520 118.700 0.018 0.000 2.902 168 N HA 0.583 5.324 4.740 0.001 0.000 0.268 168 N C -0.099 175.428 175.510 0.029 0.000 1.450 168 N CA -0.403 52.661 53.050 0.024 0.000 0.819 168 N CB 0.391 38.886 38.487 0.015 0.000 1.540 168 N HN 0.160 nan 8.380 nan 0.000 0.545 169 N N -1.326 117.396 118.700 0.036 0.000 2.338 169 N HA 0.154 4.895 4.740 0.001 0.000 0.251 169 N C -0.404 175.124 175.510 0.029 0.000 1.199 169 N CA -0.503 52.570 53.050 0.038 0.000 0.879 169 N CB -0.675 37.845 38.487 0.055 0.000 1.159 169 N HN 0.569 nan 8.380 nan 0.000 0.514 170 c N -0.970 117.641 118.600 0.018 0.000 2.481 170 c HA 0.272 4.843 4.570 0.001 0.000 0.275 170 c C 2.246 176.341 174.090 0.009 0.000 1.419 170 c CA 0.672 57.006 56.329 0.009 0.000 1.773 170 c CB -1.199 41.311 42.510 -0.001 0.000 1.862 170 c HN 0.669 nan 8.230 nan 0.000 0.530 171 G N 0.545 109.351 108.800 0.011 0.000 3.088 171 G HA2 0.311 4.272 3.960 0.001 0.000 0.212 171 G HA3 0.311 4.272 3.960 0.001 0.000 0.212 171 G C 0.445 175.352 174.900 0.012 0.000 1.173 171 G CA 0.135 45.240 45.100 0.010 0.000 0.779 171 G HN 0.674 nan 8.290 nan 0.000 0.540 172 I N -3.343 117.237 120.570 0.016 0.000 2.846 172 I HA 0.647 4.818 4.170 0.001 0.000 0.307 172 I C -2.868 173.260 176.117 0.019 0.000 1.053 172 I CA -3.236 58.074 61.300 0.017 0.000 1.050 172 I CB 2.132 40.144 38.000 0.021 0.000 1.239 172 I HN -0.293 nan 8.210 nan 0.000 0.439 173 P HA 0.131 nan 4.420 nan 0.000 0.269 173 P C 0.471 177.786 177.300 0.025 0.000 1.215 173 P CA -0.076 63.036 63.100 0.019 0.000 0.780 173 P CB 0.958 32.668 31.700 0.017 0.000 0.898 174 A N 2.442 125.277 122.820 0.026 0.000 1.948 174 A HA -0.237 4.083 4.320 0.001 0.000 0.220 174 A C 2.149 179.756 177.584 0.038 0.000 1.177 174 A CA 2.501 54.559 52.037 0.035 0.000 0.636 174 A CB -1.884 17.136 19.000 0.032 0.000 0.815 174 A HN 0.641 nan 8.150 nan 0.000 0.449 175 S N -0.707 115.011 115.700 0.030 0.000 2.440 175 S HA -0.224 4.247 4.470 0.001 0.000 0.238 175 S C 1.574 176.191 174.600 0.028 0.000 1.010 175 S CA 1.530 59.747 58.200 0.028 0.000 0.972 175 S CB -0.400 62.813 63.200 0.022 0.000 0.774 175 S HN 0.739 nan 8.310 nan 0.000 0.501 176 Q N 0.147 119.964 119.800 0.029 0.000 2.282 176 Q HA 0.260 4.600 4.340 0.001 0.000 0.206 176 Q C -0.000 176.022 176.000 0.038 0.000 0.878 176 Q CA -0.149 55.672 55.803 0.029 0.000 0.944 176 Q CB 0.429 29.181 28.738 0.024 0.000 1.100 176 Q HN 0.511 nan 8.270 nan 0.000 0.509 177 R N 0.588 121.116 120.500 0.048 0.000 2.357 177 R HA 0.357 4.697 4.340 0.001 0.000 0.296 177 R C -0.377 175.968 176.300 0.074 0.000 1.052 177 R CA -0.119 56.020 56.100 0.065 0.000 0.988 177 R CB 1.431 31.778 30.300 0.078 0.000 1.025 177 R HN -0.155 nan 8.270 nan 0.000 0.469 178 S N 1.421 117.170 115.700 0.081 0.000 2.653 178 S HA 0.278 4.749 4.470 0.001 0.000 0.272 178 S C -1.094 173.577 174.600 0.118 0.000 1.221 178 S CA -0.563 57.683 58.200 0.077 0.000 1.149 178 S CB 0.735 63.962 63.200 0.046 0.000 1.029 178 S HN 0.519 nan 8.310 nan 0.000 0.481 179 S N 5.353 121.156 115.700 0.171 0.000 2.474 179 S HA 0.550 5.020 4.470 0.001 0.000 0.321 179 S C -0.609 174.088 174.600 0.162 0.000 1.080 179 S CA -0.622 57.743 58.200 0.275 0.000 1.106 179 S CB 0.650 64.131 63.200 0.468 0.000 0.984 179 S HN 0.713 nan 8.310 nan 0.000 0.464 180 L N 4.710 125.999 121.223 0.110 0.000 2.307 180 L HA 0.701 5.042 4.340 0.001 0.000 0.284 180 L C -0.591 176.241 176.870 -0.063 0.000 1.023 180 L CA -0.896 53.907 54.840 -0.062 0.000 0.810 180 L CB 0.779 42.840 42.059 0.004 0.000 1.231 180 L HN 0.649 nan 8.230 nan 0.000 0.423 181 F N -0.268 119.420 119.950 -0.438 0.000 2.561 181 F HA 0.690 5.218 4.527 0.001 0.000 0.321 181 F C -0.228 175.464 175.800 -0.180 0.000 1.065 181 F CA -1.309 56.433 58.000 -0.429 0.000 0.934 181 F CB 1.300 39.654 39.000 -1.077 0.000 1.215 181 F HN 0.375 nan 8.300 nan 0.000 0.471 182 E N 2.493 122.823 120.200 0.218 0.000 2.194 182 E HA 0.280 4.631 4.350 0.001 0.000 0.284 182 E C -0.528 176.251 176.600 0.298 0.000 1.035 182 E CA -0.323 56.189 56.400 0.188 0.000 0.836 182 E CB 0.619 30.457 29.700 0.230 0.000 1.070 182 E HN 0.649 nan 8.360 nan 0.000 0.401 183 R N 3.597 124.210 120.500 0.188 0.000 2.585 183 R HA -0.023 4.318 4.340 0.001 0.000 0.275 183 R C 0.975 177.397 176.300 0.203 0.000 1.018 183 R CA -0.232 56.007 56.100 0.232 0.000 1.072 183 R CB 0.333 30.694 30.300 0.101 0.000 0.953 183 R HN 0.641 nan 8.270 nan 0.000 0.419 184 L N 3.483 124.824 121.223 0.197 0.000 2.072 184 L HA -0.165 4.175 4.340 0.001 0.000 0.205 184 L C 1.905 178.821 176.870 0.075 0.000 1.079 184 L CA 1.761 56.684 54.840 0.139 0.000 0.752 184 L CB -0.328 41.767 42.059 0.059 0.000 0.906 184 L HN 0.621 nan 8.230 nan 0.000 0.436 185 Q N 0.172 120.001 119.800 0.049 0.000 2.062 185 Q HA -0.191 4.150 4.340 0.001 0.000 0.209 185 Q C -0.490 175.514 176.000 0.006 0.000 0.996 185 Q CA 2.498 58.310 55.803 0.016 0.000 0.859 185 Q CB -1.391 27.353 28.738 0.010 0.000 0.920 185 Q HN 0.493 nan 8.270 nan 0.000 0.415 186 P HA -0.136 nan 4.420 nan 0.000 0.222 186 P C 1.070 178.348 177.300 -0.036 0.000 1.147 186 P CA 1.226 64.317 63.100 -0.014 0.000 0.790 186 P CB -0.086 31.613 31.700 -0.001 0.000 0.780 187 I N -0.633 119.953 120.570 0.027 0.000 2.233 187 I HA -0.188 3.982 4.170 0.001 0.000 0.243 187 I C 2.668 178.800 176.117 0.026 0.000 1.093 187 I CA 1.072 62.412 61.300 0.067 0.000 1.380 187 I CB -0.775 37.344 38.000 0.199 0.000 1.067 187 I HN -0.156 nan 8.210 nan 0.000 0.413 188 L N 0.758 121.991 121.223 0.017 0.000 2.012 188 L HA -0.224 4.116 4.340 0.001 0.000 0.210 188 L C 2.875 179.706 176.870 -0.066 0.000 1.073 188 L CA 1.999 56.824 54.840 -0.025 0.000 0.748 188 L CB -0.804 41.237 42.059 -0.031 0.000 0.891 188 L HN 0.384 nan 8.230 nan 0.000 0.431 189 S N -0.837 114.819 115.700 -0.072 0.000 2.387 189 S HA -0.259 4.212 4.470 0.001 0.000 0.226 189 S C 1.916 176.436 174.600 -0.134 0.000 1.026 189 S CA 1.060 59.209 58.200 -0.085 0.000 0.972 189 S CB -0.396 62.765 63.200 -0.065 0.000 0.814 189 S HN 0.455 nan 8.310 nan 0.000 0.477 190 Q N 0.610 120.276 119.800 -0.224 0.000 2.135 190 Q HA -0.112 4.229 4.340 0.001 0.000 0.204 190 Q C 0.936 176.678 176.000 -0.430 0.000 0.981 190 Q CA 1.652 57.217 55.803 -0.396 0.000 0.856 190 Q CB -0.306 28.044 28.738 -0.647 0.000 0.902 190 Q HN 0.844 nan 8.270 nan 0.000 0.425 191 Y N -1.340 118.916 120.300 -0.074 0.000 2.555 191 Y HA 0.349 4.900 4.550 0.002 0.000 0.259 191 Y C 1.041 176.789 175.900 -0.254 0.000 1.179 191 Y CA -0.307 57.694 58.100 -0.166 0.000 1.230 191 Y CB 1.027 39.278 38.460 -0.348 0.000 1.146 191 Y HN 0.248 nan 8.280 nan 0.000 0.526 192 G N 1.680 110.435 108.800 -0.075 0.000 2.273 192 G HA2 -0.298 3.663 3.960 0.001 0.000 0.280 192 G HA3 -0.298 3.663 3.960 0.001 0.000 0.280 192 G C -0.276 174.531 174.900 -0.153 0.000 1.047 192 G CA 0.048 45.091 45.100 -0.095 0.000 0.869 192 G HN 0.323 nan 8.290 nan 0.000 0.502 193 L N -0.062 121.056 121.223 -0.176 0.000 2.343 193 L HA 0.679 5.020 4.340 0.001 0.000 0.275 193 L C 0.532 177.332 176.870 -0.117 0.000 1.056 193 L CA -0.699 54.018 54.840 -0.205 0.000 0.804 193 L CB 1.903 43.815 42.059 -0.246 0.000 1.203 193 L HN 0.111 nan 8.230 nan 0.000 0.440 194 S N 2.214 117.853 115.700 -0.102 0.000 2.473 194 S HA 0.464 4.935 4.470 0.001 0.000 0.307 194 S C -0.553 174.019 174.600 -0.047 0.000 1.094 194 S CA -0.550 57.611 58.200 -0.065 0.000 1.070 194 S CB 1.664 64.832 63.200 -0.054 0.000 1.019 194 S HN 0.333 nan 8.310 nan 0.000 0.480 195 L N 4.459 125.655 121.223 -0.045 0.000 2.416 195 L HA 0.314 4.654 4.340 0.001 0.000 0.272 195 L C -0.521 176.340 176.870 -0.015 0.000 1.161 195 L CA 0.259 55.079 54.840 -0.034 0.000 0.845 195 L CB 0.570 42.578 42.059 -0.086 0.000 1.119 195 L HN 0.433 nan 8.230 nan 0.000 0.464 196 V N 4.757 124.681 119.914 0.016 0.000 2.455 196 V HA 0.399 4.520 4.120 0.001 0.000 0.273 196 V C 0.513 176.615 176.094 0.012 0.000 1.045 196 V CA 0.018 62.328 62.300 0.016 0.000 0.976 196 V CB 0.663 32.507 31.823 0.034 0.000 0.993 196 V HN 0.990 nan 8.190 nan 0.000 0.475 197 T N 2.165 116.717 114.554 -0.002 0.000 2.916 197 T HA 0.920 5.270 4.350 0.001 0.000 0.292 197 T C -0.081 174.615 174.700 -0.006 0.000 1.064 197 T CA -0.268 61.829 62.100 -0.005 0.000 1.011 197 T CB 2.261 71.119 68.868 -0.017 0.000 1.152 197 T HN 0.903 nan 8.240 nan 0.000 0.510 198 G N 0.000 108.798 108.800 -0.004 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 198 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925