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 4pro_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 AGQAQGVASG 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 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 N N 1.506 120.195 118.700 -0.017 0.000 2.439 2 N HA 0.359 5.097 4.740 -0.004 0.000 0.243 2 N C -0.567 174.914 175.510 -0.049 0.000 1.088 2 N CA -0.181 52.854 53.050 -0.024 0.000 0.940 2 N CB 0.335 38.808 38.487 -0.024 0.000 1.180 2 N HN 0.477 nan 8.380 nan 0.000 0.505 3 I N 3.292 123.834 120.570 -0.048 0.000 2.406 3 I HA 0.131 4.299 4.170 -0.004 0.000 0.293 3 I C 0.295 176.353 176.117 -0.098 0.000 1.101 3 I CA -0.153 61.088 61.300 -0.099 0.000 1.334 3 I CB -0.425 37.547 38.000 -0.047 0.000 1.421 3 I HN 0.007 nan 8.210 nan 0.000 0.513 4 V N 5.203 125.031 119.914 -0.143 0.000 2.709 4 V HA 0.594 4.711 4.120 -0.004 0.000 0.308 4 V C 0.664 176.654 176.094 -0.173 0.000 1.062 4 V CA -0.891 61.342 62.300 -0.112 0.000 0.901 4 V CB 2.223 34.000 31.823 -0.076 0.000 1.003 4 V HN 0.868 nan 8.190 nan 0.000 0.425 5 G N 1.823 110.529 108.800 -0.157 0.000 2.380 5 G HA2 0.460 4.418 3.960 -0.004 0.000 0.242 5 G HA3 0.460 4.418 3.960 -0.004 0.000 0.242 5 G C 1.061 175.838 174.900 -0.204 0.000 1.298 5 G CA 0.820 45.766 45.100 -0.257 0.000 0.878 5 G HN 1.890 nan 8.290 nan 0.000 0.542 6 G N 1.378 110.047 108.800 -0.219 0.000 2.232 6 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.226 6 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.226 6 G C 0.686 175.528 174.900 -0.097 0.000 0.996 6 G CA 0.239 45.254 45.100 -0.142 0.000 0.626 6 G HN 1.526 nan 8.290 nan 0.000 0.509 7 I N -0.301 120.202 120.570 -0.111 0.000 2.764 7 I HA 0.710 4.878 4.170 -0.004 0.000 0.294 7 I C 0.439 176.541 176.117 -0.024 0.000 1.045 7 I CA -0.745 60.512 61.300 -0.072 0.000 1.340 7 I CB 1.108 39.055 38.000 -0.088 0.000 1.436 7 I HN 0.238 nan 8.210 nan 0.000 0.567 8 E N 3.774 123.973 120.200 -0.001 0.000 2.343 8 E HA 0.294 4.642 4.350 -0.004 0.000 0.269 8 E C -1.744 174.920 176.600 0.107 0.000 1.047 8 E CA -0.505 55.912 56.400 0.029 0.000 0.874 8 E CB 1.083 30.776 29.700 -0.013 0.000 1.033 8 E HN 0.667 nan 8.360 nan 0.000 0.409 9 Y N 0.139 120.421 120.300 -0.031 0.000 2.571 9 Y HA 0.485 5.032 4.550 -0.005 0.000 0.341 9 Y C -1.140 174.790 175.900 0.049 0.000 1.076 9 Y CA -1.037 57.068 58.100 0.007 0.000 1.029 9 Y CB 0.974 39.447 38.460 0.021 0.000 1.308 9 Y HN 0.445 nan 8.280 nan 0.000 0.461 10 S N 3.566 119.280 115.700 0.023 0.000 2.621 10 S HA 0.805 5.273 4.470 -0.004 0.000 0.302 10 S C -1.029 173.595 174.600 0.040 0.000 1.093 10 S CA -0.639 57.516 58.200 -0.074 0.000 1.017 10 S CB 1.761 64.953 63.200 -0.013 0.000 1.077 10 S HN 1.240 nan 8.310 nan 0.000 0.517 11 I N 1.067 121.625 120.570 -0.020 0.000 2.447 11 I HA 0.502 4.669 4.170 -0.004 0.000 0.287 11 I C -0.754 175.357 176.117 -0.010 0.000 1.023 11 I CA -0.284 61.047 61.300 0.051 0.000 1.083 11 I CB 1.059 39.068 38.000 0.015 0.000 1.245 11 I HN 0.798 nan 8.210 nan 0.000 0.434 12 N N 5.459 124.167 118.700 0.013 0.000 2.721 12 N HA -0.253 4.484 4.740 -0.004 0.000 0.249 12 N C 0.065 175.568 175.510 -0.011 0.000 1.072 12 N CA 1.219 54.263 53.050 -0.009 0.000 0.710 12 N CB -1.373 37.090 38.487 -0.041 0.000 0.993 12 N HN 0.882 nan 8.380 nan 0.000 0.547 13 N N -2.838 115.863 118.700 0.002 0.000 2.644 13 N HA -0.295 4.442 4.740 -0.004 0.000 0.248 13 N C 0.827 176.326 175.510 -0.018 0.000 1.150 13 N CA 1.324 54.371 53.050 -0.004 0.000 0.727 13 N CB -0.839 37.648 38.487 0.000 0.000 1.091 13 N HN 0.745 nan 8.380 nan 0.000 0.556 14 A N -1.381 121.420 122.820 -0.031 0.000 2.009 14 A HA 0.297 4.614 4.320 -0.004 0.000 0.197 14 A C 0.856 178.410 177.584 -0.050 0.000 1.471 14 A CA 1.093 53.108 52.037 -0.038 0.000 0.973 14 A CB 0.421 19.398 19.000 -0.039 0.000 1.020 14 A HN 0.338 nan 8.150 nan 0.000 0.476 15 S N -0.950 114.708 115.700 -0.071 0.000 2.634 15 S HA 0.826 5.293 4.470 -0.004 0.000 0.296 15 S C -0.873 173.646 174.600 -0.136 0.000 1.104 15 S CA -0.695 57.452 58.200 -0.090 0.000 0.920 15 S CB 1.378 64.522 63.200 -0.093 0.000 1.111 15 S HN 0.234 nan 8.310 nan 0.000 0.493 16 L N 0.359 121.496 121.223 -0.143 0.000 2.342 16 L HA 0.793 5.131 4.340 -0.004 0.000 0.271 16 L C -0.675 176.047 176.870 -0.248 0.000 1.008 16 L CA -0.575 54.142 54.840 -0.203 0.000 0.818 16 L CB 1.790 43.774 42.059 -0.125 0.000 1.296 16 L HN 0.809 nan 8.230 nan 0.000 0.427 17 c N -0.215 118.141 118.600 -0.408 0.000 3.314 17 c HA 0.607 5.174 4.570 -0.004 0.000 0.344 17 c C -0.464 173.527 174.090 -0.164 0.000 1.461 17 c CA -0.519 55.630 56.329 -0.299 0.000 1.249 17 c CB 2.651 44.966 42.510 -0.326 0.000 1.632 17 c HN 0.833 nan 8.230 nan 0.000 0.452 18 S N 0.190 115.960 115.700 0.117 0.000 2.532 18 S HA 0.640 5.107 4.470 -0.004 0.000 0.301 18 S C -0.657 174.099 174.600 0.260 0.000 1.083 18 S CA -0.486 57.821 58.200 0.179 0.000 1.025 18 S CB 1.581 64.804 63.200 0.038 0.000 1.056 18 S HN 0.537 nan 8.310 nan 0.000 0.494 19 V N 2.643 122.557 119.914 -0.000 0.000 2.715 19 V HA 0.285 4.402 4.120 -0.004 0.000 0.299 19 V C 1.411 177.355 176.094 -0.250 0.000 1.054 19 V CA 0.656 62.740 62.300 -0.359 0.000 1.077 19 V CB 0.990 32.387 31.823 -0.709 0.000 0.972 19 V HN 1.120 nan 8.190 nan 0.000 0.484 20 G N 3.465 112.170 108.800 -0.158 0.000 2.655 20 G HA2 0.206 4.163 3.960 -0.004 0.000 0.217 20 G HA3 0.206 4.163 3.960 -0.004 0.000 0.217 20 G C -0.297 174.149 174.900 -0.757 0.000 1.279 20 G CA 0.298 45.204 45.100 -0.324 0.000 0.870 20 G HN 0.466 nan 8.290 nan 0.000 0.560 21 F N -0.418 119.584 119.950 0.087 0.000 2.619 21 F HA 0.499 5.024 4.527 -0.005 0.000 0.308 21 F C -0.121 175.732 175.800 0.089 0.000 1.097 21 F CA -0.957 57.077 58.000 0.056 0.000 0.953 21 F CB 2.038 41.070 39.000 0.053 0.000 1.287 21 F HN -0.045 nan 8.300 nan 0.000 0.446 22 S N 1.808 117.649 115.700 0.235 0.000 2.549 22 S HA 0.644 5.111 4.470 -0.004 0.000 0.279 22 S C -0.301 174.391 174.600 0.153 0.000 1.321 22 S CA -0.589 57.715 58.200 0.174 0.000 1.054 22 S CB 0.923 64.186 63.200 0.104 0.000 0.899 22 S HN 0.598 nan 8.310 nan 0.000 0.497 23 V N 0.038 120.026 119.914 0.125 0.000 3.182 23 V HA 0.979 5.097 4.120 -0.004 0.000 0.308 23 V C -0.490 175.611 176.094 0.012 0.000 1.240 23 V CA -1.029 61.298 62.300 0.044 0.000 1.063 23 V CB 1.804 33.625 31.823 -0.004 0.000 1.076 23 V HN 0.874 nan 8.190 nan 0.000 0.446 24 T N -0.777 113.749 114.554 -0.047 0.000 2.912 24 T HA 0.691 5.038 4.350 -0.004 0.000 0.299 24 T C -0.720 173.906 174.700 -0.123 0.000 1.052 24 T CA -0.637 61.435 62.100 -0.048 0.000 0.996 24 T CB 2.120 70.978 68.868 -0.016 0.000 1.070 24 T HN 1.113 nan 8.240 nan 0.000 0.465 25 R N 1.711 122.139 120.500 -0.120 0.000 2.477 25 R HA 0.527 4.864 4.340 -0.004 0.000 0.285 25 R C 1.023 177.301 176.300 -0.038 0.000 1.415 25 R CA 0.609 56.622 56.100 -0.146 0.000 1.446 25 R CB -0.203 29.938 30.300 -0.264 0.000 1.110 25 R HN 1.317 nan 8.270 nan 0.000 0.590 26 G N 1.878 110.660 108.800 -0.031 0.000 2.536 26 G HA2 -0.429 3.528 3.960 -0.004 0.000 0.277 26 G HA3 -0.429 3.528 3.960 -0.004 0.000 0.277 26 G C 0.573 175.476 174.900 0.005 0.000 1.155 26 G CA 0.195 45.291 45.100 -0.006 0.000 0.960 26 G HN 0.620 nan 8.290 nan 0.000 0.544 27 A N -0.430 122.401 122.820 0.019 0.000 2.147 27 A HA 0.538 4.855 4.320 -0.004 0.000 0.211 27 A C 1.379 178.986 177.584 0.038 0.000 1.160 27 A CA 1.943 53.995 52.037 0.024 0.000 0.781 27 A CB -0.261 18.753 19.000 0.023 0.000 0.842 27 A HN 1.316 nan 8.150 nan 0.000 0.475 28 T N 1.968 116.555 114.554 0.055 0.000 2.901 28 T HA 0.305 4.652 4.350 -0.004 0.000 0.301 28 T C 0.051 174.810 174.700 0.098 0.000 1.012 28 T CA 0.155 62.312 62.100 0.094 0.000 1.135 28 T CB 0.777 69.746 68.868 0.168 0.000 0.936 28 T HN 0.337 nan 8.240 nan 0.000 0.539 29 K N 1.197 121.660 120.400 0.105 0.000 2.095 29 K HA 0.746 5.063 4.320 -0.004 0.000 0.252 29 K C 0.455 177.158 176.600 0.172 0.000 0.977 29 K CA -0.814 55.536 56.287 0.106 0.000 0.900 29 K CB 1.617 34.164 32.500 0.078 0.000 1.060 29 K HN 0.816 nan 8.250 nan 0.000 0.449 30 G N 0.609 109.515 108.800 0.176 0.000 2.342 30 G HA2 0.464 4.421 3.960 -0.004 0.000 0.297 30 G HA3 0.464 4.421 3.960 -0.004 0.000 0.297 30 G C -2.034 173.010 174.900 0.241 0.000 1.313 30 G CA -0.917 44.310 45.100 0.213 0.000 0.830 30 G HN 0.509 nan 8.290 nan 0.000 0.506 31 F N -0.723 119.275 119.950 0.081 0.000 2.619 31 F HA 0.772 5.297 4.527 -0.005 0.000 0.308 31 F C -0.308 175.508 175.800 0.027 0.000 1.097 31 F CA -1.441 56.566 58.000 0.013 0.000 0.953 31 F CB 1.289 40.231 39.000 -0.097 0.000 1.287 31 F HN 0.784 nan 8.300 nan 0.000 0.446 32 V N 0.116 120.220 119.914 0.316 0.000 2.743 32 V HA 0.910 5.027 4.120 -0.004 0.000 0.301 32 V C -0.229 176.035 176.094 0.284 0.000 1.057 32 V CA 0.201 62.648 62.300 0.244 0.000 1.006 32 V CB 0.944 32.936 31.823 0.282 0.000 1.024 32 V HN 1.247 nan 8.190 nan 0.000 0.473 33 T N 1.404 116.073 114.554 0.193 0.000 2.665 33 T HA 0.687 5.035 4.350 -0.004 0.000 0.303 33 T C -0.578 174.236 174.700 0.190 0.000 1.334 33 T CA 0.029 62.258 62.100 0.213 0.000 1.011 33 T CB 1.423 70.451 68.868 0.266 0.000 1.573 33 T HN 1.615 nan 8.240 nan 0.000 0.492 34 A N 0.202 123.112 122.820 0.150 0.000 2.388 34 A HA 0.584 4.901 4.320 -0.004 0.000 0.257 34 A C 1.515 179.113 177.584 0.023 0.000 1.095 34 A CA 0.386 52.451 52.037 0.048 0.000 0.791 34 A CB 0.047 18.952 19.000 -0.159 0.000 1.029 34 A HN 1.076 nan 8.150 nan 0.000 0.489 35 G N 0.528 109.381 108.800 0.088 0.000 2.422 35 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.218 35 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.218 35 G C 1.188 176.055 174.900 -0.055 0.000 1.140 35 G CA 1.140 46.330 45.100 0.151 0.000 0.775 35 G HN 1.045 nan 8.290 nan 0.000 0.545 36 H N -0.908 117.905 119.070 -0.429 0.000 2.559 36 H HA 0.058 4.612 4.556 -0.004 0.000 0.273 36 H C 1.828 176.946 175.328 -0.351 0.000 1.000 36 H CA 0.829 56.378 56.048 -0.831 0.000 1.195 36 H CB -0.714 28.038 29.762 -1.683 0.000 1.368 36 H HN 0.269 nan 8.280 nan 0.000 0.592 37 c N 1.040 119.351 118.600 -0.482 0.000 2.446 37 c HA 0.318 4.885 4.570 -0.004 0.000 0.279 37 c C 1.646 175.579 174.090 -0.261 0.000 1.366 37 c CA 0.772 56.951 56.329 -0.251 0.000 1.763 37 c CB -0.675 41.840 42.510 0.009 0.000 1.929 37 c HN 0.867 nan 8.230 nan 0.000 0.509 38 G N -0.983 107.557 108.800 -0.434 0.000 2.506 38 G HA2 0.527 4.485 3.960 -0.004 0.000 0.292 38 G HA3 0.527 4.485 3.960 -0.004 0.000 0.292 38 G C -1.009 173.512 174.900 -0.633 0.000 1.425 38 G CA 0.144 44.743 45.100 -0.836 0.000 0.788 38 G HN 0.164 nan 8.290 nan 0.000 0.490 39 T N -1.832 112.409 114.554 -0.522 0.000 2.948 39 T HA 0.672 5.019 4.350 -0.004 0.000 0.285 39 T C 0.378 174.959 174.700 -0.197 0.000 1.019 39 T CA -0.698 61.262 62.100 -0.233 0.000 1.013 39 T CB 1.673 70.465 68.868 -0.128 0.000 1.117 39 T HN 0.713 nan 8.240 nan 0.000 0.533 40 V N 2.997 122.877 119.914 -0.055 0.000 2.814 40 V HA 0.027 4.144 4.120 -0.004 0.000 0.307 40 V C 1.071 177.143 176.094 -0.037 0.000 1.089 40 V CA 0.502 62.791 62.300 -0.018 0.000 1.212 40 V CB -0.544 31.269 31.823 -0.017 0.000 0.912 40 V HN 1.072 nan 8.190 nan 0.000 0.497 41 N N -0.192 118.497 118.700 -0.018 0.000 2.951 41 N HA -0.192 4.546 4.740 -0.004 0.000 0.213 41 N C 0.552 176.058 175.510 -0.007 0.000 0.877 41 N CA 1.424 54.459 53.050 -0.024 0.000 1.042 41 N CB -1.215 37.251 38.487 -0.034 0.000 1.005 41 N HN 1.104 nan 8.380 nan 0.000 0.604 42 A N 0.735 123.531 122.820 -0.040 0.000 2.555 42 A HA 0.329 4.646 4.320 -0.004 0.000 0.233 42 A C 0.616 178.249 177.584 0.081 0.000 1.060 42 A CA 0.989 52.985 52.037 -0.068 0.000 0.759 42 A CB 0.171 18.981 19.000 -0.316 0.000 0.995 42 A HN 0.199 nan 8.150 nan 0.000 0.506 43 T N 1.686 116.281 114.554 0.067 0.000 2.799 43 T HA 0.553 4.900 4.350 -0.004 0.000 0.286 43 T C 0.231 175.043 174.700 0.187 0.000 0.973 43 T CA 0.486 62.650 62.100 0.108 0.000 1.035 43 T CB 1.200 70.102 68.868 0.056 0.000 0.932 43 T HN 1.055 nan 8.240 nan 0.000 0.469 44 A N 4.376 127.328 122.820 0.221 0.000 2.304 44 A HA 0.769 5.086 4.320 -0.004 0.000 0.323 44 A C -0.037 177.681 177.584 0.223 0.000 1.195 44 A CA -0.818 51.411 52.037 0.320 0.000 0.826 44 A CB 0.696 19.884 19.000 0.314 0.000 1.184 44 A HN 0.835 nan 8.150 nan 0.000 0.496 45 R N 1.611 122.256 120.500 0.240 0.000 2.628 45 R HA 0.595 4.933 4.340 -0.004 0.000 0.288 45 R C -1.492 174.904 176.300 0.160 0.000 0.980 45 R CA -0.444 55.748 56.100 0.154 0.000 0.891 45 R CB 2.252 32.611 30.300 0.098 0.000 1.188 45 R HN 0.672 nan 8.270 nan 0.000 0.450 46 I N 1.465 122.098 120.570 0.107 0.000 2.362 46 I HA 0.259 4.426 4.170 -0.004 0.000 0.289 46 I C 0.847 176.989 176.117 0.043 0.000 0.994 46 I CA -0.005 61.340 61.300 0.075 0.000 1.158 46 I CB 1.997 40.016 38.000 0.033 0.000 1.315 46 I HN 0.979 nan 8.210 nan 0.000 0.451 47 G N 4.390 113.209 108.800 0.033 0.000 2.321 47 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.287 47 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.287 47 G C 0.975 175.887 174.900 0.020 0.000 1.018 47 G CA 0.704 45.816 45.100 0.019 0.000 0.855 47 G HN 1.415 nan 8.290 nan 0.000 0.507 48 G N -1.740 107.076 108.800 0.028 0.000 2.317 48 G HA2 0.185 4.142 3.960 -0.004 0.000 0.227 48 G HA3 0.185 4.142 3.960 -0.004 0.000 0.227 48 G C 0.869 175.786 174.900 0.029 0.000 1.042 48 G CA 1.152 46.266 45.100 0.024 0.000 0.623 48 G HN 2.281 nan 8.290 nan 0.000 0.509 49 A N 0.563 123.402 122.820 0.031 0.000 2.327 49 A HA 0.719 5.036 4.320 -0.004 0.000 0.283 49 A C 0.518 178.129 177.584 0.044 0.000 1.127 49 A CA 0.157 52.213 52.037 0.031 0.000 0.810 49 A CB 1.276 20.291 19.000 0.024 0.000 1.066 49 A HN 1.154 nan 8.150 nan 0.000 0.492 50 V N 3.427 123.365 119.914 0.040 0.000 2.479 50 V HA 0.136 4.253 4.120 -0.004 0.000 0.281 50 V C 1.306 177.427 176.094 0.044 0.000 1.031 50 V CA 0.806 63.134 62.300 0.047 0.000 1.038 50 V CB 0.923 32.766 31.823 0.033 0.000 0.981 50 V HN 0.921 nan 8.190 nan 0.000 0.478 51 V N 2.222 122.172 119.914 0.060 0.000 3.523 51 V HA 0.783 4.900 4.120 -0.004 0.000 0.255 51 V C 0.754 176.867 176.094 0.031 0.000 1.226 51 V CA 0.851 63.184 62.300 0.055 0.000 1.092 51 V CB -0.073 31.800 31.823 0.084 0.000 0.817 51 V HN 1.053 nan 8.190 nan 0.000 0.458 52 G N 0.236 109.046 108.800 0.017 0.000 2.317 52 G HA2 0.489 4.447 3.960 -0.004 0.000 0.293 52 G HA3 0.489 4.447 3.960 -0.004 0.000 0.293 52 G C -0.758 174.109 174.900 -0.055 0.000 1.287 52 G CA 0.156 45.228 45.100 -0.046 0.000 0.850 52 G HN 0.798 nan 8.290 nan 0.000 0.515 53 T N -2.158 112.319 114.554 -0.129 0.000 2.906 53 T HA 0.680 5.027 4.350 -0.004 0.000 0.295 53 T C -0.796 173.782 174.700 -0.204 0.000 1.075 53 T CA -0.723 61.333 62.100 -0.073 0.000 1.005 53 T CB 1.818 70.653 68.868 -0.055 0.000 1.136 53 T HN 0.534 nan 8.240 nan 0.000 0.498 54 F N 1.599 121.381 119.950 -0.280 0.000 2.533 54 F HA 0.453 4.977 4.527 -0.005 0.000 0.378 54 F C 1.548 177.070 175.800 -0.464 0.000 1.070 54 F CA -0.380 57.399 58.000 -0.368 0.000 1.172 54 F CB 0.338 39.205 39.000 -0.222 0.000 1.085 54 F HN 0.911 nan 8.300 nan 0.000 0.552 55 A N 3.326 125.717 122.820 -0.714 0.000 2.030 55 A HA 0.604 4.921 4.320 -0.004 0.000 0.215 55 A C 0.887 178.141 177.584 -0.551 0.000 1.164 55 A CA 1.013 52.572 52.037 -0.797 0.000 0.697 55 A CB -0.116 17.951 19.000 -1.556 0.000 0.827 55 A HN 0.816 nan 8.150 nan 0.000 0.457 56 A N -1.193 121.301 122.820 -0.543 0.000 2.586 56 A HA 0.720 5.037 4.320 -0.004 0.000 0.291 56 A C -1.101 176.448 177.584 -0.059 0.000 1.062 56 A CA -0.335 51.559 52.037 -0.240 0.000 0.666 56 A CB 0.901 19.732 19.000 -0.282 0.000 1.281 56 A HN 1.150 nan 8.150 nan 0.000 0.421 57 R N -1.511 119.087 120.500 0.163 0.000 2.739 57 R HA 0.655 4.992 4.340 -0.004 0.000 0.266 57 R C -2.224 174.258 176.300 0.303 0.000 1.044 57 R CA -0.619 55.650 56.100 0.281 0.000 0.885 57 R CB 0.646 31.100 30.300 0.257 0.000 1.260 57 R HN 1.066 nan 8.270 nan 0.000 0.477 58 V N 1.915 122.029 119.914 0.333 0.000 2.623 58 V HA 0.851 4.968 4.120 -0.004 0.000 0.304 58 V C -1.455 174.860 176.094 0.368 0.000 1.054 58 V CA -0.501 61.969 62.300 0.283 0.000 0.882 58 V CB 1.483 33.444 31.823 0.231 0.000 1.002 58 V HN 0.793 nan 8.190 nan 0.000 0.424 59 F N 6.570 126.600 119.950 0.134 0.000 2.637 59 F HA 0.647 5.172 4.527 -0.004 0.000 0.316 59 F C -2.827 173.034 175.800 0.103 0.000 1.023 59 F CA -0.813 57.268 58.000 0.135 0.000 1.071 59 F CB 1.306 40.402 39.000 0.160 0.000 1.319 59 F HN 0.476 nan 8.300 nan 0.000 0.541 60 P HA 0.725 nan 4.420 nan 0.000 0.329 60 P C 0.642 177.844 177.300 -0.163 0.000 1.319 60 P CA 1.082 63.734 63.100 -0.746 0.000 0.742 60 P CB 0.598 31.887 31.700 -0.684 0.000 1.564 61 G N -1.464 107.292 108.800 -0.073 0.000 3.757 61 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.215 61 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.215 61 G C 0.368 175.306 174.900 0.063 0.000 1.411 61 G CA 0.184 45.282 45.100 -0.003 0.000 0.896 61 G HN 0.651 nan 8.290 nan 0.000 0.581 62 N N 0.690 119.465 118.700 0.125 0.000 2.890 62 N HA 0.589 5.326 4.740 -0.004 0.000 0.317 62 N C -1.662 174.048 175.510 0.333 0.000 1.355 62 N CA -0.238 52.921 53.050 0.182 0.000 0.803 62 N CB 1.686 40.264 38.487 0.153 0.000 1.465 62 N HN 0.269 nan 8.380 nan 0.000 0.591 63 D N 0.384 120.992 120.400 0.348 0.000 2.714 63 D HA 0.180 4.817 4.640 -0.004 0.000 0.264 63 D C -1.045 175.442 176.300 0.312 0.000 1.231 63 D CA -0.300 53.961 54.000 0.435 0.000 0.802 63 D CB 0.389 41.475 40.800 0.477 0.000 1.319 63 D HN 0.544 nan 8.370 nan 0.000 0.528 64 R N 0.305 120.992 120.500 0.312 0.000 2.774 64 R HA 0.969 5.306 4.340 -0.004 0.000 0.272 64 R C -1.458 175.056 176.300 0.357 0.000 1.000 64 R CA -1.088 55.198 56.100 0.311 0.000 0.906 64 R CB 1.799 32.283 30.300 0.306 0.000 1.227 64 R HN 0.063 nan 8.270 nan 0.000 0.468 65 A N 1.151 124.178 122.820 0.345 0.000 2.544 65 A HA 0.583 4.901 4.320 -0.004 0.000 0.291 65 A C -2.273 175.403 177.584 0.153 0.000 1.055 65 A CA -0.691 51.499 52.037 0.255 0.000 0.651 65 A CB 1.354 20.503 19.000 0.249 0.000 1.296 65 A HN 0.872 nan 8.150 nan 0.000 0.431 66 W N 0.658 121.739 121.300 -0.365 0.000 3.138 66 W HA 0.661 5.318 4.660 -0.005 0.000 0.331 66 W C -2.301 173.787 176.519 -0.717 0.000 1.166 66 W CA -1.001 56.045 57.345 -0.499 0.000 1.212 66 W CB 0.812 30.057 29.460 -0.359 0.000 1.399 66 W HN 0.636 nan 8.180 nan 0.000 0.514 67 V N 3.667 123.041 119.914 -0.900 0.000 2.370 67 V HA 0.265 4.383 4.120 -0.004 0.000 0.283 67 V C 0.584 176.251 176.094 -0.712 0.000 1.023 67 V CA -0.540 61.082 62.300 -1.130 0.000 0.857 67 V CB 1.070 31.912 31.823 -1.635 0.000 0.985 67 V HN 0.529 nan 8.190 nan 0.000 0.443 68 S N 6.479 121.713 115.700 -0.777 0.000 2.489 68 S HA 0.734 5.201 4.470 -0.004 0.000 0.277 68 S C -0.511 173.961 174.600 -0.212 0.000 1.230 68 S CA -0.624 57.337 58.200 -0.398 0.000 1.053 68 S CB 0.581 63.471 63.200 -0.517 0.000 0.955 68 S HN 0.466 nan 8.310 nan 0.000 0.488 69 L N 2.463 123.651 121.223 -0.057 0.000 2.397 69 L HA 0.618 4.956 4.340 -0.004 0.000 0.266 69 L C 1.093 177.963 176.870 0.000 0.000 1.040 69 L CA -1.105 53.723 54.840 -0.020 0.000 0.800 69 L CB 0.818 42.905 42.059 0.047 0.000 1.324 69 L HN 0.831 nan 8.230 nan 0.000 0.469 70 T N -3.304 111.255 114.554 0.009 0.000 2.882 70 T HA 0.144 4.492 4.350 -0.004 0.000 0.287 70 T C 1.093 175.805 174.700 0.021 0.000 1.014 70 T CA -0.176 61.930 62.100 0.011 0.000 1.049 70 T CB 1.231 70.105 68.868 0.010 0.000 1.001 70 T HN 0.674 nan 8.240 nan 0.000 0.525 71 S N 1.387 117.098 115.700 0.019 0.000 2.419 71 S HA -0.113 4.354 4.470 -0.004 0.000 0.235 71 S C 2.214 176.826 174.600 0.020 0.000 1.019 71 S CA 0.631 58.844 58.200 0.021 0.000 0.982 71 S CB -1.000 62.210 63.200 0.017 0.000 0.789 71 S HN 1.050 nan 8.310 nan 0.000 0.490 72 A N 0.727 123.557 122.820 0.017 0.000 2.209 72 A HA 0.089 4.406 4.320 -0.004 0.000 0.212 72 A C 1.025 178.620 177.584 0.018 0.000 1.158 72 A CA 0.315 52.361 52.037 0.016 0.000 0.742 72 A CB -0.214 18.794 19.000 0.013 0.000 0.790 72 A HN 0.424 nan 8.150 nan 0.000 0.472 73 Q N 0.498 120.312 119.800 0.024 0.000 2.293 73 Q HA 0.313 4.650 4.340 -0.004 0.000 0.251 73 Q C -0.689 175.325 176.000 0.025 0.000 0.930 73 Q CA 0.356 56.176 55.803 0.028 0.000 0.893 73 Q CB 0.600 29.364 28.738 0.044 0.000 1.215 73 Q HN 0.199 nan 8.270 nan 0.000 0.425 74 T N 3.017 117.581 114.554 0.017 0.000 2.770 74 T HA 0.451 4.799 4.350 -0.004 0.000 0.297 74 T C 0.259 174.968 174.700 0.014 0.000 0.997 74 T CA -0.523 61.585 62.100 0.014 0.000 0.949 74 T CB 0.194 69.066 68.868 0.006 0.000 0.941 74 T HN 0.255 nan 8.240 nan 0.000 0.457 75 L N 4.757 125.994 121.223 0.024 0.000 2.278 75 L HA 0.473 4.810 4.340 -0.004 0.000 0.287 75 L C -0.205 176.678 176.870 0.022 0.000 1.072 75 L CA -0.542 54.316 54.840 0.030 0.000 0.819 75 L CB 0.431 42.518 42.059 0.045 0.000 1.176 75 L HN 0.393 nan 8.230 nan 0.000 0.435 76 L N 6.010 127.243 121.223 0.016 0.000 2.329 76 L HA 0.455 4.792 4.340 -0.004 0.000 0.279 76 L C -1.953 174.936 176.870 0.031 0.000 1.014 76 L CA -1.672 53.177 54.840 0.016 0.000 0.814 76 L CB 2.276 44.337 42.059 0.003 0.000 1.257 76 L HN 0.380 nan 8.230 nan 0.000 0.424 77 P HA 0.205 nan 4.420 nan 0.000 0.218 77 P C -0.924 176.412 177.300 0.061 0.000 1.793 77 P CA -0.099 63.033 63.100 0.055 0.000 0.941 77 P CB -0.086 31.636 31.700 0.037 0.000 1.919 78 R N -0.552 119.984 120.500 0.060 0.000 2.905 78 R HA 0.797 5.135 4.340 -0.004 0.000 0.260 78 R C -1.066 175.269 176.300 0.058 0.000 1.086 78 R CA -1.270 54.862 56.100 0.053 0.000 0.978 78 R CB 1.700 32.010 30.300 0.017 0.000 1.215 78 R HN -0.166 nan 8.270 nan 0.000 0.480 79 V N 1.031 120.976 119.914 0.051 0.000 2.569 79 V HA 0.398 4.516 4.120 -0.004 0.000 0.301 79 V C -0.239 175.867 176.094 0.020 0.000 1.044 79 V CA -0.995 61.322 62.300 0.030 0.000 0.874 79 V CB 1.716 33.598 31.823 0.100 0.000 1.002 79 V HN 0.973 nan 8.190 nan 0.000 0.424 80 A N 3.623 126.435 122.820 -0.013 0.000 2.546 80 A HA 0.369 4.686 4.320 -0.004 0.000 0.243 80 A C 0.389 177.995 177.584 0.037 0.000 1.063 80 A CA 0.453 52.483 52.037 -0.012 0.000 0.757 80 A CB -0.233 18.749 19.000 -0.030 0.000 0.991 80 A HN 0.903 nan 8.150 nan 0.000 0.503 81 N N 1.580 120.257 118.700 -0.039 0.000 2.752 81 N HA 0.443 5.180 4.740 -0.004 0.000 0.260 81 N C 0.612 176.038 175.510 -0.140 0.000 1.562 81 N CA 1.014 53.973 53.050 -0.151 0.000 0.788 81 N CB 0.096 38.275 38.487 -0.513 0.000 1.192 81 N HN 1.402 nan 8.380 nan 0.000 0.503 82 G N 1.571 110.347 108.800 -0.041 0.000 2.609 82 G HA2 -0.364 3.593 3.960 -0.004 0.000 0.288 82 G HA3 -0.364 3.593 3.960 -0.004 0.000 0.288 82 G C 0.888 175.760 174.900 -0.046 0.000 1.211 82 G CA 0.819 45.895 45.100 -0.040 0.000 0.963 82 G HN 1.132 nan 8.290 nan 0.000 0.541 83 S N -0.211 115.455 115.700 -0.057 0.000 2.497 83 S HA 0.515 4.983 4.470 -0.004 0.000 0.218 83 S C 1.528 176.093 174.600 -0.058 0.000 1.023 83 S CA 1.421 59.592 58.200 -0.048 0.000 0.913 83 S CB 0.142 63.317 63.200 -0.041 0.000 0.800 83 S HN 1.562 nan 8.310 nan 0.000 0.505 84 S N -0.150 115.501 115.700 -0.082 0.000 2.598 84 S HA 0.710 5.177 4.470 -0.004 0.000 0.267 84 S C -0.572 173.976 174.600 -0.087 0.000 1.189 84 S CA 0.078 58.225 58.200 -0.089 0.000 1.010 84 S CB 0.612 63.740 63.200 -0.120 0.000 1.084 84 S HN 1.119 nan 8.310 nan 0.000 0.541 85 F N -0.141 119.758 119.950 -0.084 0.000 2.622 85 F HA 0.659 5.183 4.527 -0.004 0.000 0.318 85 F C -0.963 174.806 175.800 -0.052 0.000 1.135 85 F CA -1.097 56.868 58.000 -0.059 0.000 1.015 85 F CB 0.326 39.305 39.000 -0.034 0.000 1.275 85 F HN 0.535 nan 8.300 nan 0.000 0.457 86 V N 2.223 122.121 119.914 -0.026 0.000 2.567 86 V HA 0.552 4.669 4.120 -0.004 0.000 0.289 86 V C 0.487 176.602 176.094 0.036 0.000 1.049 86 V CA -0.583 61.720 62.300 0.005 0.000 0.969 86 V CB 1.836 33.696 31.823 0.061 0.000 0.995 86 V HN 0.981 nan 8.190 nan 0.000 0.471 87 T N 4.057 118.629 114.554 0.030 0.000 2.771 87 T HA 0.345 4.692 4.350 -0.004 0.000 0.291 87 T C -0.093 174.636 174.700 0.049 0.000 0.954 87 T CA -0.248 61.873 62.100 0.035 0.000 1.045 87 T CB 1.172 70.050 68.868 0.018 0.000 0.917 87 T HN 0.380 nan 8.240 nan 0.000 0.484 88 V N 5.670 125.621 119.914 0.062 0.000 2.439 88 V HA 0.204 4.321 4.120 -0.004 0.000 0.271 88 V C 1.174 177.276 176.094 0.014 0.000 1.040 88 V CA 0.068 62.399 62.300 0.052 0.000 1.002 88 V CB 0.496 32.368 31.823 0.082 0.000 1.000 88 V HN 0.822 nan 8.190 nan 0.000 0.477 89 R N 2.962 123.461 120.500 -0.002 0.000 2.404 89 R HA 0.487 4.824 4.340 -0.004 0.000 0.237 89 R C 0.755 177.039 176.300 -0.027 0.000 0.907 89 R CA 0.406 56.500 56.100 -0.010 0.000 1.063 89 R CB 1.130 31.429 30.300 -0.001 0.000 1.134 89 R HN 0.861 nan 8.270 nan 0.000 0.529 90 G N -0.317 108.453 108.800 -0.051 0.000 2.321 90 G HA2 0.089 4.047 3.960 -0.004 0.000 0.296 90 G HA3 0.089 4.047 3.960 -0.004 0.000 0.296 90 G C -0.881 173.955 174.900 -0.107 0.000 1.287 90 G CA -0.271 44.790 45.100 -0.065 0.000 0.846 90 G HN -0.034 nan 8.290 nan 0.000 0.508 91 S N -0.976 114.666 115.700 -0.097 0.000 2.751 91 S HA 0.401 4.869 4.470 -0.004 0.000 0.247 91 S C 0.150 174.713 174.600 -0.062 0.000 1.103 91 S CA 0.134 58.264 58.200 -0.117 0.000 1.090 91 S CB 0.452 63.576 63.200 -0.128 0.000 0.928 91 S HN 0.689 nan 8.310 nan 0.000 0.502 92 T N 2.934 117.464 114.554 -0.040 0.000 2.799 92 T HA 0.160 4.508 4.350 -0.004 0.000 0.296 92 T C -0.013 174.688 174.700 0.002 0.000 0.947 92 T CA 0.122 62.212 62.100 -0.016 0.000 1.141 92 T CB 0.581 69.444 68.868 -0.008 0.000 0.891 92 T HN 0.500 nan 8.240 nan 0.000 0.533 93 E N 1.968 122.176 120.200 0.012 0.000 2.366 93 E HA 0.362 4.709 4.350 -0.004 0.000 0.266 93 E C 0.073 176.700 176.600 0.044 0.000 1.015 93 E CA -0.571 55.852 56.400 0.038 0.000 0.906 93 E CB 0.495 30.217 29.700 0.037 0.000 0.979 93 E HN 0.740 nan 8.360 nan 0.000 0.443 94 A N 3.248 126.109 122.820 0.068 0.000 2.304 94 A HA 0.605 4.923 4.320 -0.004 0.000 0.271 94 A C -0.119 177.503 177.584 0.064 0.000 1.091 94 A CA -0.085 51.992 52.037 0.067 0.000 0.812 94 A CB 1.020 20.073 19.000 0.087 0.000 1.056 94 A HN 0.718 nan 8.150 nan 0.000 0.489 95 A N 0.587 123.436 122.820 0.050 0.000 2.287 95 A HA 0.541 4.858 4.320 -0.004 0.000 0.273 95 A C 0.271 177.881 177.584 0.043 0.000 1.091 95 A CA -0.410 51.650 52.037 0.038 0.000 0.817 95 A CB 0.025 19.041 19.000 0.028 0.000 1.069 95 A HN 1.114 nan 8.150 nan 0.000 0.492 96 V N 1.066 120.996 119.914 0.027 0.000 2.694 96 V HA 0.366 4.484 4.120 -0.004 0.000 0.306 96 V C 1.617 177.730 176.094 0.033 0.000 1.054 96 V CA 2.034 64.349 62.300 0.024 0.000 1.161 96 V CB 0.168 31.994 31.823 0.005 0.000 0.916 96 V HN 1.953 nan 8.190 nan 0.000 0.490 97 G N 3.418 112.244 108.800 0.044 0.000 2.195 97 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.246 97 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.246 97 G C 0.414 175.348 174.900 0.058 0.000 0.984 97 G CA 0.185 45.312 45.100 0.046 0.000 0.633 97 G HN 1.517 nan 8.290 nan 0.000 0.525 98 A N 0.298 123.159 122.820 0.069 0.000 2.386 98 A HA 0.823 5.140 4.320 -0.004 0.000 0.248 98 A C 0.929 178.570 177.584 0.096 0.000 1.082 98 A CA 0.951 53.033 52.037 0.076 0.000 0.789 98 A CB 0.526 19.574 19.000 0.080 0.000 1.025 98 A HN 2.076 nan 8.150 nan 0.000 0.490 99 A N 0.912 123.784 122.820 0.085 0.000 2.409 99 A HA 0.532 4.849 4.320 -0.004 0.000 0.262 99 A C -0.177 177.472 177.584 0.110 0.000 1.113 99 A CA -0.161 51.931 52.037 0.091 0.000 0.790 99 A CB 0.188 19.230 19.000 0.071 0.000 1.046 99 A HN 1.702 nan 8.150 nan 0.000 0.496 100 V N 3.012 123.005 119.914 0.131 0.000 2.888 100 V HA 0.557 4.674 4.120 -0.004 0.000 0.309 100 V C -0.684 175.427 176.094 0.029 0.000 1.114 100 V CA -0.464 61.925 62.300 0.148 0.000 0.940 100 V CB 1.808 33.818 31.823 0.312 0.000 1.021 100 V HN 1.153 nan 8.190 nan 0.000 0.426 101 c N 5.072 123.601 118.600 -0.117 0.000 2.667 101 c HA 0.939 5.506 4.570 -0.004 0.000 0.323 101 c C -0.265 173.398 174.090 -0.712 0.000 1.214 101 c CA -0.934 55.119 56.329 -0.460 0.000 1.721 101 c CB 1.802 43.970 42.510 -0.571 0.000 2.275 101 c HN 1.058 nan 8.230 nan 0.000 0.491 102 R N 0.372 120.258 120.500 -1.023 0.000 2.808 102 R HA 0.855 5.193 4.340 -0.004 0.000 0.272 102 R C -1.092 174.750 176.300 -0.764 0.000 0.995 102 R CA -0.284 55.182 56.100 -1.057 0.000 0.917 102 R CB 1.531 30.739 30.300 -1.821 0.000 1.217 102 R HN 0.571 nan 8.270 nan 0.000 0.471 103 S N -0.265 115.141 115.700 -0.491 0.000 2.538 103 S HA 0.878 5.345 4.470 -0.004 0.000 0.288 103 S C -1.019 173.464 174.600 -0.195 0.000 1.108 103 S CA -0.263 57.786 58.200 -0.251 0.000 0.971 103 S CB 1.712 64.862 63.200 -0.084 0.000 1.041 103 S HN 0.945 nan 8.310 nan 0.000 0.483 104 G N 2.207 110.933 108.800 -0.124 0.000 2.673 104 G HA2 0.422 4.380 3.960 -0.004 0.000 0.292 104 G HA3 0.422 4.380 3.960 -0.004 0.000 0.292 104 G C -0.066 174.804 174.900 -0.051 0.000 1.450 104 G CA -0.814 44.238 45.100 -0.080 0.000 0.837 104 G HN 0.711 nan 8.290 nan 0.000 0.505 105 R N -0.683 119.796 120.500 -0.035 0.000 2.237 105 R HA 0.056 4.393 4.340 -0.004 0.000 0.219 105 R C 1.613 177.899 176.300 -0.024 0.000 1.080 105 R CA 2.247 58.330 56.100 -0.028 0.000 0.995 105 R CB -0.747 29.538 30.300 -0.026 0.000 0.875 105 R HN 0.366 nan 8.270 nan 0.000 0.462 106 T N -0.195 114.346 114.554 -0.022 0.000 2.837 106 T HA -0.047 4.301 4.350 -0.004 0.000 0.248 106 T C 1.639 176.329 174.700 -0.017 0.000 1.033 106 T CA 1.484 63.574 62.100 -0.016 0.000 1.150 106 T CB -0.127 68.736 68.868 -0.009 0.000 0.865 106 T HN 0.579 nan 8.240 nan 0.000 0.425 107 T N -1.122 113.417 114.554 -0.025 0.000 3.069 107 T HA 0.538 4.886 4.350 -0.004 0.000 0.252 107 T C 1.356 176.038 174.700 -0.030 0.000 1.053 107 T CA 0.519 62.603 62.100 -0.027 0.000 0.964 107 T CB 0.056 68.904 68.868 -0.032 0.000 1.005 107 T HN 0.617 nan 8.240 nan 0.000 0.532 108 G N 1.456 110.237 108.800 -0.032 0.000 2.498 108 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.251 108 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.251 108 G C -0.666 174.229 174.900 -0.008 0.000 1.170 108 G CA -0.167 44.929 45.100 -0.006 0.000 0.944 108 G HN 0.614 nan 8.290 nan 0.000 0.567 109 Y N 3.445 123.686 120.300 -0.097 0.000 2.491 109 Y HA 0.632 5.179 4.550 -0.004 0.000 0.334 109 Y C 0.167 175.999 175.900 -0.113 0.000 0.969 109 Y CA -0.518 57.512 58.100 -0.118 0.000 1.241 109 Y CB 0.696 39.101 38.460 -0.091 0.000 1.105 109 Y HN 0.493 nan 8.280 nan 0.000 0.503 110 Q N 4.882 124.463 119.800 -0.364 0.000 2.365 110 Q HA 0.520 4.857 4.340 -0.004 0.000 0.269 110 Q C -1.003 174.777 176.000 -0.366 0.000 1.061 110 Q CA -0.662 54.989 55.803 -0.253 0.000 0.816 110 Q CB 2.467 31.090 28.738 -0.193 0.000 1.325 110 Q HN 0.626 nan 8.270 nan 0.000 0.446 111 c N 0.287 118.785 118.600 -0.171 0.000 2.595 111 c HA 1.013 5.581 4.570 -0.004 0.000 0.338 111 c C 0.797 174.869 174.090 -0.031 0.000 1.219 111 c CA -0.202 56.054 56.329 -0.121 0.000 1.811 111 c CB 1.515 44.012 42.510 -0.021 0.000 2.313 111 c HN 1.056 nan 8.230 nan 0.000 0.499 112 G N 0.487 109.306 108.800 0.031 0.000 2.500 112 G HA2 0.726 4.684 3.960 -0.004 0.000 0.299 112 G HA3 0.726 4.684 3.960 -0.004 0.000 0.299 112 G C -1.009 173.970 174.900 0.132 0.000 1.242 112 G CA 0.301 45.456 45.100 0.092 0.000 0.859 112 G HN 0.902 nan 8.290 nan 0.000 0.481 113 T N -1.826 112.821 114.554 0.155 0.000 2.916 113 T HA 0.716 5.063 4.350 -0.004 0.000 0.292 113 T C -0.321 174.487 174.700 0.180 0.000 1.064 113 T CA -0.677 61.513 62.100 0.151 0.000 1.011 113 T CB 1.794 70.721 68.868 0.098 0.000 1.152 113 T HN 0.535 nan 8.240 nan 0.000 0.510 114 I N 2.635 123.300 120.570 0.159 0.000 2.396 114 I HA 0.198 4.365 4.170 -0.004 0.000 0.289 114 I C 1.561 177.712 176.117 0.057 0.000 1.056 114 I CA -0.373 61.000 61.300 0.122 0.000 1.365 114 I CB 1.423 39.496 38.000 0.121 0.000 1.407 114 I HN 1.044 nan 8.210 nan 0.000 0.509 115 T N 1.923 116.491 114.554 0.022 0.000 2.990 115 T HA 0.522 4.869 4.350 -0.004 0.000 0.250 115 T C 0.368 175.052 174.700 -0.026 0.000 1.041 115 T CA -0.043 62.061 62.100 0.006 0.000 1.010 115 T CB 0.545 69.421 68.868 0.014 0.000 1.003 115 T HN 0.649 nan 8.240 nan 0.000 0.499 116 A N 0.339 123.121 122.820 -0.063 0.000 2.597 116 A HA 0.699 5.016 4.320 -0.004 0.000 0.292 116 A C -1.567 175.939 177.584 -0.131 0.000 1.057 116 A CA -1.110 50.878 52.037 -0.081 0.000 0.674 116 A CB 1.357 20.311 19.000 -0.077 0.000 1.278 116 A HN 0.199 nan 8.150 nan 0.000 0.416 117 K N 0.264 120.596 120.400 -0.113 0.000 2.400 117 K HA 0.550 4.868 4.320 -0.004 0.000 0.246 117 K C -0.289 176.240 176.600 -0.117 0.000 0.995 117 K CA -0.888 55.317 56.287 -0.137 0.000 0.840 117 K CB 1.478 33.919 32.500 -0.097 0.000 1.293 117 K HN 0.850 nan 8.250 nan 0.000 0.445 118 N N 0.292 118.918 118.700 -0.123 0.000 2.727 118 N HA -0.159 4.579 4.740 -0.004 0.000 0.249 118 N C -1.232 174.219 175.510 -0.098 0.000 1.048 118 N CA 0.301 53.293 53.050 -0.096 0.000 0.714 118 N CB -0.991 37.455 38.487 -0.068 0.000 0.959 118 N HN 0.307 nan 8.380 nan 0.000 0.544 119 V N 0.527 120.365 119.914 -0.127 0.000 2.614 119 V HA 0.265 4.382 4.120 -0.004 0.000 0.291 119 V C 1.095 177.118 176.094 -0.118 0.000 1.049 119 V CA 0.005 62.231 62.300 -0.123 0.000 1.038 119 V CB 1.566 33.299 31.823 -0.149 0.000 0.980 119 V HN 0.307 nan 8.190 nan 0.000 0.481 120 T N 4.516 119.003 114.554 -0.112 0.000 2.767 120 T HA 0.629 4.976 4.350 -0.004 0.000 0.284 120 T C 0.044 174.644 174.700 -0.167 0.000 0.973 120 T CA -0.170 61.861 62.100 -0.117 0.000 0.996 120 T CB 1.228 70.043 68.868 -0.088 0.000 0.927 120 T HN 0.934 nan 8.240 nan 0.000 0.456 121 A N 3.404 126.077 122.820 -0.245 0.000 2.304 121 A HA 0.477 4.794 4.320 -0.004 0.000 0.323 121 A C 0.353 177.696 177.584 -0.400 0.000 1.195 121 A CA -0.794 50.991 52.037 -0.420 0.000 0.826 121 A CB 0.364 18.893 19.000 -0.785 0.000 1.184 121 A HN 0.890 nan 8.150 nan 0.000 0.496 122 N N 2.630 121.159 118.700 -0.286 0.000 3.245 122 N HA 0.157 4.894 4.740 -0.004 0.000 0.296 122 N C -1.113 174.356 175.510 -0.067 0.000 1.254 122 N CA -0.127 52.838 53.050 -0.143 0.000 1.190 122 N CB -0.023 38.416 38.487 -0.080 0.000 1.460 122 N HN 0.584 nan 8.380 nan 0.000 0.538 123 Y N 0.576 120.881 120.300 0.010 0.000 2.397 123 Y HA 0.110 4.659 4.550 -0.003 0.000 0.335 123 Y C 1.531 177.440 175.900 0.015 0.000 1.213 123 Y CA -0.648 57.470 58.100 0.030 0.000 1.391 123 Y CB 0.805 39.316 38.460 0.086 0.000 1.293 123 Y HN 0.357 nan 8.280 nan 0.000 0.557 124 A N 2.259 125.203 122.820 0.207 0.000 1.986 124 A HA -0.236 4.082 4.320 -0.004 0.000 0.220 124 A C 1.777 179.412 177.584 0.085 0.000 1.171 124 A CA 2.040 54.142 52.037 0.108 0.000 0.640 124 A CB -0.463 18.586 19.000 0.081 0.000 0.811 124 A HN 0.864 nan 8.150 nan 0.000 0.451 125 E N -1.447 118.822 120.200 0.114 0.000 2.435 125 E HA 0.381 4.728 4.350 -0.004 0.000 0.195 125 E C 0.838 177.406 176.600 -0.054 0.000 1.029 125 E CA 0.725 57.151 56.400 0.045 0.000 0.865 125 E CB 0.145 29.914 29.700 0.116 0.000 0.833 125 E HN 0.740 nan 8.360 nan 0.000 0.510 126 G N -0.478 108.319 108.800 -0.005 0.000 2.321 126 G HA2 0.335 4.292 3.960 -0.004 0.000 0.339 126 G HA3 0.335 4.292 3.960 -0.004 0.000 0.339 126 G C -1.058 173.832 174.900 -0.018 0.000 1.518 126 G CA -0.722 44.346 45.100 -0.055 0.000 0.994 126 G HN 0.239 nan 8.290 nan 0.000 0.668 127 A N -0.579 122.216 122.820 -0.042 0.000 2.407 127 A HA 0.703 5.021 4.320 -0.004 0.000 0.248 127 A C 0.269 177.833 177.584 -0.034 0.000 1.082 127 A CA 0.042 52.048 52.037 -0.053 0.000 0.785 127 A CB 0.924 19.887 19.000 -0.061 0.000 1.020 127 A HN 1.802 nan 8.150 nan 0.000 0.489 128 V N 3.603 123.497 119.914 -0.033 0.000 2.525 128 V HA 0.475 4.593 4.120 -0.004 0.000 0.299 128 V C 0.198 176.277 176.094 -0.024 0.000 1.034 128 V CA -0.692 61.632 62.300 0.040 0.000 0.863 128 V CB 1.460 33.417 31.823 0.225 0.000 0.999 128 V HN 1.130 nan 8.190 nan 0.000 0.423 129 R N 2.793 123.287 120.500 -0.010 0.000 2.797 129 R HA 0.807 5.145 4.340 -0.004 0.000 0.251 129 R C 0.824 177.108 176.300 -0.026 0.000 1.107 129 R CA -0.155 55.924 56.100 -0.035 0.000 1.084 129 R CB 0.919 31.198 30.300 -0.034 0.000 1.205 129 R HN 1.067 nan 8.270 nan 0.000 0.515 130 G N 0.065 108.836 108.800 -0.049 0.000 2.155 130 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.257 130 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.257 130 G C -0.022 174.827 174.900 -0.086 0.000 0.983 130 G CA 0.398 45.465 45.100 -0.055 0.000 0.676 130 G HN 0.368 nan 8.290 nan 0.000 0.528 131 L N 0.485 121.642 121.223 -0.111 0.000 2.436 131 L HA 0.497 4.835 4.340 -0.004 0.000 0.265 131 L C 0.867 177.542 176.870 -0.325 0.000 1.168 131 L CA -0.218 54.510 54.840 -0.187 0.000 0.815 131 L CB 0.999 42.973 42.059 -0.142 0.000 1.109 131 L HN 0.107 nan 8.230 nan 0.000 0.462 132 T N 1.509 115.694 114.554 -0.615 0.000 2.867 132 T HA 0.275 4.623 4.350 -0.004 0.000 0.282 132 T C -0.443 173.747 174.700 -0.851 0.000 1.000 132 T CA -0.437 61.186 62.100 -0.796 0.000 1.042 132 T CB 1.581 69.736 68.868 -1.189 0.000 0.973 132 T HN 0.499 nan 8.240 nan 0.000 0.465 133 Q N 1.365 120.869 119.800 -0.493 0.000 2.282 133 Q HA 0.667 5.005 4.340 -0.004 0.000 0.260 133 Q C -0.539 175.349 176.000 -0.188 0.000 0.964 133 Q CA -0.745 54.872 55.803 -0.311 0.000 0.880 133 Q CB 1.304 29.943 28.738 -0.165 0.000 1.286 133 Q HN 0.858 nan 8.270 nan 0.000 0.445 134 G N 1.627 110.383 108.800 -0.073 0.000 2.733 134 G HA2 0.304 4.261 3.960 -0.004 0.000 0.288 134 G HA3 0.304 4.261 3.960 -0.004 0.000 0.288 134 G C -0.610 174.423 174.900 0.221 0.000 1.373 134 G CA -0.828 44.360 45.100 0.147 0.000 0.895 134 G HN 0.798 nan 8.290 nan 0.000 0.479 135 N N -1.033 117.811 118.700 0.240 0.000 2.204 135 N HA 0.366 5.103 4.740 -0.004 0.000 0.219 135 N C 0.493 176.113 175.510 0.183 0.000 1.151 135 N CA 0.103 53.261 53.050 0.181 0.000 0.867 135 N CB 0.858 39.412 38.487 0.112 0.000 1.043 135 N HN 0.616 nan 8.380 nan 0.000 0.516 136 A N 0.599 123.574 122.820 0.259 0.000 2.425 136 A HA 0.452 4.769 4.320 -0.004 0.000 0.249 136 A C 0.917 178.570 177.584 0.115 0.000 1.084 136 A CA -0.597 51.501 52.037 0.101 0.000 0.781 136 A CB -0.158 18.787 19.000 -0.092 0.000 1.019 136 A HN 0.639 nan 8.150 nan 0.000 0.490 137 c N 2.391 121.015 118.600 0.039 0.000 2.500 137 c HA 0.871 5.439 4.570 -0.004 0.000 0.367 137 c C 0.109 174.215 174.090 0.025 0.000 1.283 137 c CA -0.420 55.941 56.329 0.054 0.000 2.456 137 c CB -0.423 42.106 42.510 0.032 0.000 2.457 137 c HN 1.096 nan 8.230 nan 0.000 0.632 138 M N 1.847 121.483 119.600 0.061 0.000 2.880 138 M HA 0.834 5.312 4.480 -0.004 0.000 0.269 138 M C -0.499 175.835 176.300 0.056 0.000 1.248 138 M CA -0.148 55.182 55.300 0.050 0.000 0.821 138 M CB 1.483 34.151 32.600 0.114 0.000 1.650 138 M HN 1.071 nan 8.290 nan 0.000 0.479 139 G N 0.111 108.939 108.800 0.046 0.000 2.727 139 G HA2 0.630 4.587 3.960 -0.004 0.000 0.289 139 G HA3 0.630 4.587 3.960 -0.004 0.000 0.289 139 G C -1.841 173.083 174.900 0.040 0.000 1.418 139 G CA -1.136 43.988 45.100 0.039 0.000 0.818 139 G HN 0.814 nan 8.290 nan 0.000 0.486 140 R N -0.681 119.836 120.500 0.028 0.000 2.570 140 R HA 0.403 4.740 4.340 -0.004 0.000 0.277 140 R C 1.384 177.692 176.300 0.014 0.000 1.039 140 R CA 1.903 58.016 56.100 0.022 0.000 1.065 140 R CB 0.473 30.778 30.300 0.008 0.000 0.964 140 R HN 1.463 nan 8.270 nan 0.000 0.428 141 G N 2.868 111.678 108.800 0.017 0.000 2.279 141 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.223 141 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.223 141 G C 0.593 175.497 174.900 0.008 0.000 1.015 141 G CA 0.175 45.272 45.100 -0.006 0.000 0.621 141 G HN 0.663 nan 8.290 nan 0.000 0.506 142 D N 1.328 121.746 120.400 0.030 0.000 2.310 142 D HA 0.135 4.773 4.640 -0.004 0.000 0.212 142 D C 1.515 177.867 176.300 0.087 0.000 0.965 142 D CA 0.949 54.972 54.000 0.038 0.000 0.879 142 D CB -0.029 40.794 40.800 0.038 0.000 0.921 142 D HN 0.390 nan 8.370 nan 0.000 0.510 143 S N -1.138 114.633 115.700 0.118 0.000 2.558 143 S HA 0.274 4.741 4.470 -0.004 0.000 0.287 143 S C 1.559 176.231 174.600 0.120 0.000 1.321 143 S CA 0.781 59.081 58.200 0.166 0.000 1.048 143 S CB 1.042 64.384 63.200 0.236 0.000 0.844 143 S HN 0.465 nan 8.310 nan 0.000 0.512 144 G N 1.996 110.885 108.800 0.148 0.000 2.284 144 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.247 144 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.247 144 G C 0.512 175.484 174.900 0.121 0.000 1.012 144 G CA 0.118 45.315 45.100 0.161 0.000 0.618 144 G HN 1.183 nan 8.290 nan 0.000 0.521 145 G N 0.530 109.384 108.800 0.091 0.000 2.630 145 G HA2 0.495 4.453 3.960 -0.004 0.000 0.236 145 G HA3 0.495 4.453 3.960 -0.004 0.000 0.236 145 G C 0.567 175.429 174.900 -0.062 0.000 1.248 145 G CA 0.939 46.026 45.100 -0.022 0.000 0.844 145 G HN 1.433 nan 8.290 nan 0.000 0.588 146 S N -0.496 115.036 115.700 -0.280 0.000 2.565 146 S HA 0.378 4.846 4.470 -0.004 0.000 0.274 146 S C -1.142 173.359 174.600 -0.164 0.000 1.309 146 S CA -0.405 57.572 58.200 -0.372 0.000 1.043 146 S CB 1.119 63.853 63.200 -0.778 0.000 0.939 146 S HN 0.531 nan 8.310 nan 0.000 0.504 147 W N 1.788 123.043 121.300 -0.075 0.000 2.600 147 W HA 0.742 5.400 4.660 -0.003 0.000 0.325 147 W C -0.328 176.166 176.519 -0.041 0.000 1.034 147 W CA -0.563 56.645 57.345 -0.230 0.000 1.226 147 W CB 1.186 30.201 29.460 -0.743 0.000 1.379 147 W HN 0.617 nan 8.180 nan 0.000 0.466 148 I N 2.628 123.262 120.570 0.108 0.000 2.913 148 I HA 0.465 4.633 4.170 -0.004 0.000 0.302 148 I C 0.153 176.321 176.117 0.084 0.000 1.246 148 I CA -0.716 60.662 61.300 0.130 0.000 1.010 148 I CB 2.110 40.228 38.000 0.196 0.000 1.259 148 I HN 0.385 nan 8.210 nan 0.000 0.434 149 T N 0.923 115.527 114.554 0.084 0.000 2.849 149 T HA 0.175 4.522 4.350 -0.004 0.000 0.284 149 T C 1.255 176.009 174.700 0.089 0.000 1.004 149 T CA 0.060 62.209 62.100 0.082 0.000 1.021 149 T CB 1.384 70.293 68.868 0.068 0.000 1.013 149 T HN 0.726 nan 8.240 nan 0.000 0.527 150 S N 0.361 116.113 115.700 0.087 0.000 2.440 150 S HA -0.061 4.406 4.470 -0.004 0.000 0.238 150 S C 1.780 176.420 174.600 0.067 0.000 1.010 150 S CA 0.462 58.716 58.200 0.090 0.000 0.972 150 S CB -0.814 62.431 63.200 0.075 0.000 0.774 150 S HN 1.088 nan 8.310 nan 0.000 0.501 151 A N 0.174 123.027 122.820 0.055 0.000 2.423 151 A HA 0.651 4.969 4.320 -0.004 0.000 0.246 151 A C 1.496 179.102 177.584 0.037 0.000 1.278 151 A CA 0.204 52.264 52.037 0.039 0.000 0.903 151 A CB -0.853 18.165 19.000 0.030 0.000 0.997 151 A HN 1.479 nan 8.150 nan 0.000 0.510 152 G N -0.975 107.856 108.800 0.052 0.000 2.143 152 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.249 152 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.249 152 G C -0.070 174.843 174.900 0.023 0.000 0.981 152 G CA 0.048 45.178 45.100 0.049 0.000 0.665 152 G HN 0.417 nan 8.290 nan 0.000 0.528 153 Q N 0.452 120.262 119.800 0.016 0.000 2.337 153 Q HA 0.611 4.948 4.340 -0.004 0.000 0.255 153 Q C 0.645 176.619 176.000 -0.045 0.000 0.997 153 Q CA 0.456 56.247 55.803 -0.019 0.000 0.925 153 Q CB 1.148 29.885 28.738 -0.002 0.000 1.212 153 Q HN 0.861 nan 8.270 nan 0.000 0.436 154 A N 3.543 126.267 122.820 -0.161 0.000 2.522 154 A HA 0.043 4.361 4.320 -0.004 0.000 0.256 154 A C 0.844 178.300 177.584 -0.214 0.000 1.086 154 A CA 0.025 51.848 52.037 -0.357 0.000 0.763 154 A CB 0.318 18.761 19.000 -0.929 0.000 1.024 154 A HN 0.598 nan 8.150 nan 0.000 0.502 155 Q N 1.668 121.424 119.800 -0.073 0.000 2.287 155 Q HA 0.308 4.645 4.340 -0.004 0.000 0.201 155 Q C 0.993 177.008 176.000 0.025 0.000 0.946 155 Q CA 1.362 57.155 55.803 -0.017 0.000 0.868 155 Q CB 0.319 29.021 28.738 -0.060 0.000 0.967 155 Q HN 1.103 nan 8.270 nan 0.000 0.516 156 G N -0.300 108.525 108.800 0.042 0.000 2.321 156 G HA2 0.394 4.351 3.960 -0.004 0.000 0.296 156 G HA3 0.394 4.351 3.960 -0.004 0.000 0.296 156 G C -1.633 173.478 174.900 0.353 0.000 1.287 156 G CA -0.190 45.044 45.100 0.223 0.000 0.846 156 G HN 0.147 nan 8.290 nan 0.000 0.508 157 V N -2.019 118.109 119.914 0.357 0.000 2.555 157 V HA 0.884 5.001 4.120 -0.004 0.000 0.302 157 V C 0.684 177.002 176.094 0.374 0.000 1.038 157 V CA -0.318 62.187 62.300 0.341 0.000 0.887 157 V CB 0.974 32.965 31.823 0.281 0.000 0.991 157 V HN 2.267 nan 8.190 nan 0.000 0.434 158 A N 3.111 126.206 122.820 0.458 0.000 2.546 158 A HA 0.458 4.776 4.320 -0.004 0.000 0.243 158 A C 1.196 178.997 177.584 0.362 0.000 1.063 158 A CA 0.777 53.115 52.037 0.501 0.000 0.757 158 A CB 0.501 19.804 19.000 0.504 0.000 0.991 158 A HN 1.472 nan 8.150 nan 0.000 0.503 159 S N 1.763 117.672 115.700 0.348 0.000 2.748 159 S HA 0.551 5.019 4.470 -0.004 0.000 0.241 159 S C 0.819 175.569 174.600 0.250 0.000 1.064 159 S CA 1.103 59.508 58.200 0.342 0.000 0.892 159 S CB 0.030 63.436 63.200 0.342 0.000 0.810 159 S HN 1.888 nan 8.310 nan 0.000 0.555 160 G N -1.376 107.590 108.800 0.278 0.000 2.489 160 G HA2 0.553 4.511 3.960 -0.004 0.000 0.305 160 G HA3 0.553 4.511 3.960 -0.004 0.000 0.305 160 G C -0.554 174.498 174.900 0.253 0.000 1.311 160 G CA -0.015 45.219 45.100 0.222 0.000 0.813 160 G HN 1.049 nan 8.290 nan 0.000 0.480 161 G N -0.927 108.006 108.800 0.221 0.000 2.349 161 G HA2 0.506 4.464 3.960 -0.004 0.000 0.294 161 G HA3 0.506 4.464 3.960 -0.004 0.000 0.294 161 G C -1.364 173.615 174.900 0.132 0.000 1.380 161 G CA -0.229 44.972 45.100 0.169 0.000 0.811 161 G HN 1.339 nan 8.290 nan 0.000 0.519 162 N N 0.421 119.180 118.700 0.098 0.000 2.807 162 N HA 0.292 5.029 4.740 -0.004 0.000 0.259 162 N C 0.452 176.001 175.510 0.066 0.000 1.149 162 N CA -0.045 53.049 53.050 0.074 0.000 1.042 162 N CB 0.817 39.337 38.487 0.054 0.000 1.367 162 N HN 0.906 nan 8.380 nan 0.000 0.516 163 V N -0.686 119.266 119.914 0.064 0.000 3.003 163 V HA 0.301 4.418 4.120 -0.004 0.000 0.305 163 V C 0.557 176.675 176.094 0.039 0.000 1.078 163 V CA -0.700 61.631 62.300 0.052 0.000 1.083 163 V CB 0.679 32.529 31.823 0.046 0.000 1.039 163 V HN 0.495 nan 8.190 nan 0.000 0.481 164 Q N 1.818 121.638 119.800 0.033 0.000 2.298 164 Q HA 0.519 4.857 4.340 -0.004 0.000 0.181 164 Q C 1.951 177.964 176.000 0.021 0.000 1.004 164 Q CA -0.090 55.728 55.803 0.026 0.000 1.050 164 Q CB 0.909 29.662 28.738 0.024 0.000 1.254 164 Q HN 1.006 nan 8.270 nan 0.000 0.531 165 S N 0.950 116.661 115.700 0.017 0.000 2.382 165 S HA -0.195 4.272 4.470 -0.004 0.000 0.228 165 S C 1.368 175.976 174.600 0.012 0.000 1.027 165 S CA 2.002 60.210 58.200 0.014 0.000 0.991 165 S CB -0.717 62.490 63.200 0.011 0.000 0.823 165 S HN 0.665 nan 8.310 nan 0.000 0.469 166 N N 0.655 119.363 118.700 0.013 0.000 2.609 166 N HA 0.200 4.938 4.740 -0.004 0.000 0.190 166 N C 1.115 176.632 175.510 0.012 0.000 1.157 166 N CA 1.213 54.270 53.050 0.011 0.000 0.918 166 N CB -0.728 37.766 38.487 0.011 0.000 0.978 166 N HN 0.854 nan 8.380 nan 0.000 0.448 167 G N -0.387 108.422 108.800 0.015 0.000 2.157 167 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.239 167 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.239 167 G C -0.281 174.633 174.900 0.023 0.000 0.982 167 G CA 0.256 45.366 45.100 0.016 0.000 0.650 167 G HN 0.910 nan 8.290 nan 0.000 0.527 168 N N -1.407 117.310 118.700 0.027 0.000 3.039 168 N HA 0.560 5.297 4.740 -0.004 0.000 0.257 168 N C -0.205 175.329 175.510 0.039 0.000 1.497 168 N CA -0.428 52.643 53.050 0.035 0.000 0.861 168 N CB 0.184 38.687 38.487 0.027 0.000 1.479 168 N HN 0.163 nan 8.380 nan 0.000 0.547 169 N N -1.471 117.258 118.700 0.048 0.000 2.338 169 N HA 0.175 4.912 4.740 -0.004 0.000 0.251 169 N C -0.381 175.154 175.510 0.043 0.000 1.199 169 N CA -0.490 52.590 53.050 0.049 0.000 0.879 169 N CB -0.651 37.875 38.487 0.065 0.000 1.159 169 N HN 0.566 nan 8.380 nan 0.000 0.514 170 c N -0.952 117.668 118.600 0.033 0.000 2.468 170 c HA 0.256 4.823 4.570 -0.004 0.000 0.277 170 c C 2.387 176.491 174.090 0.023 0.000 1.400 170 c CA 0.722 57.066 56.329 0.025 0.000 1.770 170 c CB -1.188 41.332 42.510 0.016 0.000 1.905 170 c HN 0.673 nan 8.230 nan 0.000 0.519 171 G N 0.618 109.432 108.800 0.023 0.000 2.813 171 G HA2 0.207 4.165 3.960 -0.004 0.000 0.209 171 G HA3 0.207 4.165 3.960 -0.004 0.000 0.209 171 G C 0.526 175.439 174.900 0.021 0.000 1.150 171 G CA 0.263 45.375 45.100 0.020 0.000 0.785 171 G HN 0.680 nan 8.290 nan 0.000 0.535 172 I N -2.076 118.510 120.570 0.026 0.000 2.607 172 I HA 0.583 4.750 4.170 -0.004 0.000 0.305 172 I C -2.469 173.665 176.117 0.028 0.000 0.995 172 I CA -3.272 58.044 61.300 0.026 0.000 1.148 172 I CB 2.057 40.074 38.000 0.028 0.000 1.323 172 I HN -0.273 nan 8.210 nan 0.000 0.461 173 P HA -0.003 nan 4.420 nan 0.000 0.266 173 P C 0.566 177.886 177.300 0.034 0.000 1.195 173 P CA 0.075 63.191 63.100 0.027 0.000 0.768 173 P CB 0.930 32.644 31.700 0.023 0.000 0.838 174 A N 3.605 126.447 122.820 0.037 0.000 1.927 174 A HA -0.251 4.067 4.320 -0.004 0.000 0.220 174 A C 2.254 179.865 177.584 0.045 0.000 1.185 174 A CA 2.632 54.697 52.037 0.046 0.000 0.639 174 A CB -1.800 17.228 19.000 0.046 0.000 0.820 174 A HN 0.675 nan 8.150 nan 0.000 0.451 175 S N -1.143 114.578 115.700 0.035 0.000 2.465 175 S HA -0.190 4.277 4.470 -0.004 0.000 0.241 175 S C 1.467 176.085 174.600 0.028 0.000 1.000 175 S CA 1.554 59.772 58.200 0.030 0.000 0.964 175 S CB -0.303 62.911 63.200 0.024 0.000 0.763 175 S HN 0.717 nan 8.310 nan 0.000 0.512 176 Q N -0.064 119.755 119.800 0.031 0.000 2.194 176 Q HA 0.292 4.630 4.340 -0.004 0.000 0.214 176 Q C -0.284 175.738 176.000 0.037 0.000 0.838 176 Q CA -0.283 55.537 55.803 0.029 0.000 0.972 176 Q CB 0.666 29.418 28.738 0.025 0.000 1.131 176 Q HN 0.482 nan 8.270 nan 0.000 0.498 177 R N 0.375 120.904 120.500 0.048 0.000 2.357 177 R HA 0.332 4.669 4.340 -0.004 0.000 0.296 177 R C -0.357 175.983 176.300 0.066 0.000 1.052 177 R CA -0.078 56.061 56.100 0.064 0.000 0.988 177 R CB 1.444 31.795 30.300 0.084 0.000 1.025 177 R HN -0.151 nan 8.270 nan 0.000 0.469 178 S N 1.495 117.236 115.700 0.067 0.000 2.532 178 S HA 0.247 4.714 4.470 -0.004 0.000 0.256 178 S C -1.015 173.639 174.600 0.089 0.000 1.298 178 S CA -0.506 57.725 58.200 0.053 0.000 1.166 178 S CB 0.567 63.782 63.200 0.026 0.000 1.022 178 S HN 0.518 nan 8.310 nan 0.000 0.480 179 S N 5.196 120.970 115.700 0.124 0.000 2.474 179 S HA 0.561 5.028 4.470 -0.004 0.000 0.321 179 S C -0.473 174.174 174.600 0.077 0.000 1.080 179 S CA -0.637 57.687 58.200 0.208 0.000 1.106 179 S CB 0.638 64.088 63.200 0.417 0.000 0.984 179 S HN 0.674 nan 8.310 nan 0.000 0.464 180 L N 4.141 125.405 121.223 0.067 0.000 2.331 180 L HA 0.781 5.119 4.340 -0.004 0.000 0.275 180 L C -0.671 176.183 176.870 -0.028 0.000 1.022 180 L CA -0.997 53.792 54.840 -0.086 0.000 0.812 180 L CB 0.981 43.026 42.059 -0.024 0.000 1.257 180 L HN 0.672 nan 8.230 nan 0.000 0.435 181 F N -0.876 118.898 119.950 -0.294 0.000 2.601 181 F HA 0.624 5.150 4.527 -0.003 0.000 0.309 181 F C -0.547 175.181 175.800 -0.119 0.000 1.089 181 F CA -1.320 56.518 58.000 -0.270 0.000 0.940 181 F CB 1.348 39.874 39.000 -0.790 0.000 1.273 181 F HN 0.405 nan 8.300 nan 0.000 0.450 182 E N 2.378 122.744 120.200 0.277 0.000 2.289 182 E HA 0.332 4.680 4.350 -0.004 0.000 0.278 182 E C -0.552 176.238 176.600 0.316 0.000 1.032 182 E CA -0.306 56.224 56.400 0.216 0.000 0.854 182 E CB 0.730 30.571 29.700 0.235 0.000 1.046 182 E HN 0.659 nan 8.360 nan 0.000 0.409 183 R N 3.625 124.243 120.500 0.196 0.000 2.537 183 R HA 0.021 4.358 4.340 -0.004 0.000 0.280 183 R C 0.979 177.384 176.300 0.176 0.000 1.058 183 R CA -0.394 55.837 56.100 0.218 0.000 1.057 183 R CB 0.390 30.751 30.300 0.102 0.000 0.973 183 R HN 0.626 nan 8.270 nan 0.000 0.438 184 L N 4.429 125.747 121.223 0.160 0.000 1.976 184 L HA -0.250 4.087 4.340 -0.004 0.000 0.209 184 L C 2.723 179.619 176.870 0.043 0.000 1.071 184 L CA 2.678 57.577 54.840 0.098 0.000 0.746 184 L CB -1.150 40.904 42.059 -0.008 0.000 0.890 184 L HN 0.806 nan 8.230 nan 0.000 0.432 185 Q N 0.215 120.024 119.800 0.014 0.000 2.118 185 Q HA -0.242 4.095 4.340 -0.004 0.000 0.211 185 Q C 0.190 176.180 176.000 -0.016 0.000 0.998 185 Q CA 2.728 58.525 55.803 -0.010 0.000 0.872 185 Q CB -2.949 25.782 28.738 -0.010 0.000 0.925 185 Q HN 0.587 nan 8.270 nan 0.000 0.414 186 P HA -0.005 nan 4.420 nan 0.000 0.223 186 P C 1.013 178.275 177.300 -0.063 0.000 1.151 186 P CA 0.848 63.929 63.100 -0.031 0.000 0.787 186 P CB -0.085 31.608 31.700 -0.012 0.000 0.788 187 I N -1.305 119.258 120.570 -0.012 0.000 2.235 187 I HA -0.169 3.999 4.170 -0.004 0.000 0.241 187 I C 2.271 178.370 176.117 -0.031 0.000 1.085 187 I CA 1.132 62.435 61.300 0.005 0.000 1.378 187 I CB -0.765 37.319 38.000 0.140 0.000 1.076 187 I HN -0.136 nan 8.210 nan 0.000 0.415 188 L N 0.038 121.248 121.223 -0.022 0.000 2.042 188 L HA -0.231 4.106 4.340 -0.004 0.000 0.210 188 L C 2.731 179.549 176.870 -0.087 0.000 1.076 188 L CA 1.481 56.286 54.840 -0.058 0.000 0.749 188 L CB -0.686 41.339 42.059 -0.056 0.000 0.893 188 L HN 0.232 nan 8.230 nan 0.000 0.432 189 S N -0.876 114.772 115.700 -0.086 0.000 2.406 189 S HA -0.227 4.240 4.470 -0.004 0.000 0.228 189 S C 1.976 176.500 174.600 -0.126 0.000 1.020 189 S CA 1.385 59.531 58.200 -0.089 0.000 0.965 189 S CB -0.034 63.124 63.200 -0.070 0.000 0.798 189 S HN 0.488 nan 8.310 nan 0.000 0.488 190 Q N -0.958 118.712 119.800 -0.217 0.000 2.083 190 Q HA -0.059 4.278 4.340 -0.004 0.000 0.198 190 Q C 0.597 176.407 176.000 -0.315 0.000 0.969 190 Q CA 1.361 56.962 55.803 -0.338 0.000 0.838 190 Q CB -0.145 28.242 28.738 -0.585 0.000 0.900 190 Q HN 0.684 nan 8.270 nan 0.000 0.436 191 Y N -0.247 120.006 120.300 -0.078 0.000 2.532 191 Y HA 0.367 4.915 4.550 -0.004 0.000 0.283 191 Y C 0.983 176.751 175.900 -0.220 0.000 1.181 191 Y CA -0.149 57.865 58.100 -0.143 0.000 1.256 191 Y CB 0.366 38.628 38.460 -0.331 0.000 1.112 191 Y HN 0.250 nan 8.280 nan 0.000 0.521 192 G N 1.362 110.129 108.800 -0.055 0.000 2.395 192 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.300 192 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.300 192 G C -0.091 174.724 174.900 -0.141 0.000 0.998 192 G CA 0.263 45.316 45.100 -0.078 0.000 1.046 192 G HN 0.360 nan 8.290 nan 0.000 0.513 193 L N -0.525 120.590 121.223 -0.181 0.000 2.387 193 L HA 0.808 5.145 4.340 -0.004 0.000 0.266 193 L C 0.694 177.482 176.870 -0.136 0.000 1.059 193 L CA -0.633 54.067 54.840 -0.233 0.000 0.801 193 L CB 2.009 43.878 42.059 -0.318 0.000 1.223 193 L HN 0.268 nan 8.230 nan 0.000 0.456 194 S N 1.301 116.930 115.700 -0.118 0.000 2.594 194 S HA 0.469 4.936 4.470 -0.004 0.000 0.296 194 S C -0.934 173.632 174.600 -0.057 0.000 1.124 194 S CA -0.683 57.472 58.200 -0.075 0.000 1.011 194 S CB 1.314 64.478 63.200 -0.060 0.000 1.016 194 S HN 0.443 nan 8.310 nan 0.000 0.485 195 L N 5.483 126.675 121.223 -0.051 0.000 2.456 195 L HA 0.454 4.791 4.340 -0.004 0.000 0.272 195 L C -0.518 176.342 176.870 -0.016 0.000 1.189 195 L CA 0.261 55.080 54.840 -0.035 0.000 0.846 195 L CB 0.949 42.962 42.059 -0.076 0.000 1.111 195 L HN 0.554 nan 8.230 nan 0.000 0.475 196 V N 4.918 124.840 119.914 0.013 0.000 2.372 196 V HA 0.296 4.413 4.120 -0.004 0.000 0.261 196 V C 0.565 176.669 176.094 0.017 0.000 1.055 196 V CA 0.008 62.320 62.300 0.020 0.000 0.930 196 V CB 0.199 32.047 31.823 0.041 0.000 1.031 196 V HN 0.975 nan 8.190 nan 0.000 0.479 197 T N 2.441 116.997 114.554 0.002 0.000 2.952 197 T HA 0.886 5.233 4.350 -0.004 0.000 0.286 197 T C 0.111 174.814 174.700 0.005 0.000 1.024 197 T CA -0.190 61.910 62.100 0.000 0.000 1.029 197 T CB 2.190 71.049 68.868 -0.015 0.000 1.094 197 T HN 0.760 nan 8.240 nan 0.000 0.515 198 G N 0.000 108.804 108.800 0.007 0.000 5.446 198 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 198 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 198 G CA 0.000 45.104 45.100 0.007 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925