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 1lqs_1_R DATA FIRST_RESID 2 DATA SEQUENCE GTELPSPPSV WFEAEFFHHI LHWTPIPQQS ESTcYEVALL RYGIESWNSI DATA SEQUENCE SQcSQTLSYD LTAVTLDLYH SNGYRARVRA VDGSRHSQWT VTNTRFSVDE DATA SEQUENCE VTLTVGSVNL EIHNGFILGK IQLPRPKMAP AQDTYESIFS HFREYEIAIR DATA SEQUENCE KVPGQFTFTH KKVKHEQFSL LTSGEVGEFc VQVKPSVASR SNKGMWSKEE DATA SEQUENCE cISLTRQ 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.838 174.900 -0.103 0.000 0.946 2 G CA 0.000 45.057 45.100 -0.072 0.000 0.502 3 T N -0.533 113.942 114.554 -0.131 0.000 3.316 3 T HA -0.087 4.263 4.350 -0.000 0.000 0.428 3 T C -0.447 174.163 174.700 -0.151 0.000 0.768 3 T CA 1.570 63.551 62.100 -0.198 0.000 2.252 3 T CB -0.838 67.835 68.868 -0.325 0.000 1.703 3 T HN 1.040 nan 8.240 nan 0.000 0.702 4 E N 2.182 122.315 120.200 -0.112 0.000 3.352 4 E HA 0.519 4.869 4.350 -0.000 0.000 0.254 4 E C -0.196 176.361 176.600 -0.072 0.000 1.229 4 E CA -0.352 56.000 56.400 -0.080 0.000 0.949 4 E CB 0.276 29.942 29.700 -0.056 0.000 1.373 4 E HN 0.668 nan 8.360 nan 0.000 0.392 5 L N 2.799 123.970 121.223 -0.086 0.000 2.418 5 L HA 0.504 4.844 4.340 -0.000 0.000 0.265 5 L C -1.742 175.097 176.870 -0.053 0.000 1.143 5 L CA -1.837 52.959 54.840 -0.074 0.000 0.809 5 L CB 0.739 42.739 42.059 -0.099 0.000 1.124 5 L HN 0.317 nan 8.230 nan 0.000 0.456 6 P HA 0.077 nan 4.420 nan 0.000 0.271 6 P C -1.039 176.261 177.300 -0.001 0.000 1.218 6 P CA -0.423 62.673 63.100 -0.006 0.000 0.780 6 P CB 1.033 32.741 31.700 0.013 0.000 0.901 7 S N 2.175 117.879 115.700 0.007 0.000 2.646 7 S HA 0.475 4.945 4.470 -0.000 0.000 0.276 7 S C -2.544 172.099 174.600 0.071 0.000 1.222 7 S CA -1.796 56.411 58.200 0.012 0.000 1.014 7 S CB -0.229 62.968 63.200 -0.006 0.000 0.991 7 S HN 0.258 nan 8.310 nan 0.000 0.533 8 P HA 0.153 nan 4.420 nan 0.000 0.261 8 P C -1.938 175.446 177.300 0.140 0.000 1.183 8 P CA -0.863 62.332 63.100 0.158 0.000 0.761 8 P CB -0.074 31.692 31.700 0.110 0.000 0.785 9 P HA -0.158 nan 4.420 nan 0.000 0.216 9 P C -0.078 177.316 177.300 0.157 0.000 1.150 9 P CA 1.590 64.769 63.100 0.133 0.000 0.843 9 P CB 0.135 31.910 31.700 0.125 0.000 0.787 10 S N -3.557 112.283 115.700 0.233 0.000 2.567 10 S HA 0.552 5.022 4.470 -0.000 0.000 0.270 10 S C -1.298 173.558 174.600 0.426 0.000 1.152 10 S CA -0.869 57.508 58.200 0.296 0.000 0.835 10 S CB 1.641 65.007 63.200 0.276 0.000 1.115 10 S HN -0.233 nan 8.310 nan 0.000 0.459 11 V N 1.903 122.057 119.914 0.400 0.000 2.686 11 V HA 0.891 5.011 4.120 -0.000 0.000 0.306 11 V C -1.191 175.145 176.094 0.404 0.000 1.065 11 V CA -0.373 62.110 62.300 0.305 0.000 0.894 11 V CB 1.336 33.226 31.823 0.112 0.000 1.004 11 V HN 1.160 nan 8.190 nan 0.000 0.424 12 W N 3.945 125.281 121.300 0.061 0.000 3.146 12 W HA 0.815 5.475 4.660 -0.000 0.000 0.319 12 W C -2.151 174.361 176.519 -0.012 0.000 1.258 12 W CA -1.230 56.158 57.345 0.073 0.000 1.189 12 W CB 0.791 30.323 29.460 0.121 0.000 1.412 12 W HN 0.362 nan 8.180 nan 0.000 0.567 13 F N 1.969 121.990 119.950 0.118 0.000 2.377 13 F HA 0.477 5.005 4.527 0.001 0.000 0.328 13 F C 0.469 176.389 175.800 0.200 0.000 1.094 13 F CA -0.508 57.438 58.000 -0.090 0.000 1.093 13 F CB 1.789 40.537 39.000 -0.419 0.000 1.214 13 F HN 0.412 nan 8.300 nan 0.000 0.518 14 E N 1.752 122.183 120.200 0.385 0.000 2.621 14 E HA 0.559 4.909 4.350 -0.000 0.000 0.263 14 E C -1.414 175.415 176.600 0.382 0.000 1.033 14 E CA -0.423 56.243 56.400 0.444 0.000 0.778 14 E CB 1.314 31.332 29.700 0.531 0.000 1.426 14 E HN 0.619 nan 8.360 nan 0.000 0.394 15 A N 3.236 126.303 122.820 0.412 0.000 2.380 15 A HA 0.741 5.061 4.320 -0.000 0.000 0.315 15 A C -0.507 177.343 177.584 0.442 0.000 1.101 15 A CA -0.610 51.704 52.037 0.462 0.000 0.771 15 A CB 1.393 20.767 19.000 0.622 0.000 1.287 15 A HN 0.482 nan 8.150 nan 0.000 0.436 16 E N -0.177 120.302 120.200 0.464 0.000 2.393 16 E HA 0.379 4.729 4.350 -0.000 0.000 0.265 16 E C -1.330 175.583 176.600 0.521 0.000 0.941 16 E CA -0.957 55.697 56.400 0.423 0.000 0.801 16 E CB 1.476 31.362 29.700 0.310 0.000 1.313 16 E HN 0.496 nan 8.360 nan 0.000 0.435 17 F N 1.600 121.770 119.950 0.368 0.000 2.477 17 F HA -0.055 4.472 4.527 0.000 0.000 0.392 17 F C 0.002 176.059 175.800 0.428 0.000 1.028 17 F CA 0.396 58.643 58.000 0.411 0.000 1.069 17 F CB -0.925 38.339 39.000 0.439 0.000 0.970 17 F HN 0.525 nan 8.300 nan 0.000 0.540 18 F N 3.714 123.608 119.950 -0.093 0.000 3.074 18 F HA -0.298 4.229 4.527 -0.000 0.000 0.287 18 F C 0.529 176.173 175.800 -0.260 0.000 0.932 18 F CA 1.149 58.933 58.000 -0.360 0.000 0.995 18 F CB -1.602 37.175 39.000 -0.371 0.000 0.966 18 F HN 0.651 nan 8.300 nan 0.000 0.721 19 H N 0.347 119.244 119.070 -0.288 0.000 2.661 19 H HA 0.189 4.745 4.556 -0.000 0.000 0.243 19 H C -0.581 174.758 175.328 0.018 0.000 1.410 19 H CA -0.541 55.457 56.048 -0.083 0.000 1.509 19 H CB 0.158 29.967 29.762 0.077 0.000 1.761 19 H HN 0.124 nan 8.280 nan 0.000 0.576 20 H N 4.088 123.192 119.070 0.057 0.000 2.872 20 H HA 0.183 4.739 4.556 -0.000 0.000 0.273 20 H C -0.006 175.320 175.328 -0.003 0.000 1.205 20 H CA -0.590 55.507 56.048 0.081 0.000 1.342 20 H CB 0.250 30.067 29.762 0.091 0.000 1.469 20 H HN 0.346 nan 8.280 nan 0.000 0.487 21 I N 3.645 124.250 120.570 0.059 0.000 2.336 21 I HA 0.057 4.227 4.170 -0.000 0.000 0.292 21 I C -0.062 175.832 176.117 -0.372 0.000 0.991 21 I CA -0.588 60.597 61.300 -0.192 0.000 1.227 21 I CB 1.431 39.258 38.000 -0.289 0.000 1.366 21 I HN 0.297 nan 8.210 nan 0.000 0.466 22 L N 7.712 128.614 121.223 -0.534 0.000 2.276 22 L HA 0.434 4.774 4.340 -0.000 0.000 0.286 22 L C -0.585 175.794 176.870 -0.817 0.000 1.061 22 L CA 0.250 54.633 54.840 -0.761 0.000 0.807 22 L CB 0.016 41.729 42.059 -0.577 0.000 1.177 22 L HN 0.465 nan 8.230 nan 0.000 0.429 23 H N 3.562 122.133 119.070 -0.831 0.000 2.621 23 H HA 0.575 5.130 4.556 -0.000 0.000 0.360 23 H C -1.400 173.257 175.328 -1.119 0.000 1.163 23 H CA -0.210 55.124 56.048 -1.189 0.000 1.194 23 H CB 1.686 30.463 29.762 -1.642 0.000 1.649 23 H HN 0.763 nan 8.280 nan 0.000 0.532 24 W N -0.087 120.760 121.300 -0.754 0.000 3.363 24 W HA 0.404 5.064 4.660 -0.000 0.000 0.306 24 W C -0.892 175.554 176.519 -0.121 0.000 1.253 24 W CA -1.085 56.034 57.345 -0.376 0.000 1.195 24 W CB -0.186 29.094 29.460 -0.301 0.000 1.366 24 W HN 0.581 nan 8.180 nan 0.000 0.551 25 T N 0.731 115.486 114.554 0.335 0.000 2.868 25 T HA 0.614 4.964 4.350 -0.000 0.000 0.292 25 T C -2.062 172.747 174.700 0.183 0.000 1.028 25 T CA -1.404 60.830 62.100 0.223 0.000 1.059 25 T CB 1.186 70.205 68.868 0.251 0.000 0.991 25 T HN 0.467 nan 8.240 nan 0.000 0.531 26 P HA 0.355 nan 4.420 nan 0.000 0.279 26 P C -0.104 177.334 177.300 0.231 0.000 1.252 26 P CA -0.840 62.374 63.100 0.191 0.000 0.811 26 P CB 0.591 32.380 31.700 0.147 0.000 1.035 27 I N -0.791 119.967 120.570 0.314 0.000 2.395 27 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 27 I C -2.230 173.966 176.117 0.133 0.000 1.023 27 I CA -2.942 58.480 61.300 0.203 0.000 1.350 27 I CB 0.500 38.608 38.000 0.180 0.000 1.409 27 I HN 0.110 nan 8.210 nan 0.000 0.507 28 P HA -0.048 nan 4.420 nan 0.000 0.264 28 P C -0.548 176.782 177.300 0.050 0.000 1.183 28 P CA 0.300 63.438 63.100 0.064 0.000 0.763 28 P CB 0.763 32.492 31.700 0.049 0.000 0.807 29 Q N -1.831 117.995 119.800 0.043 0.000 2.506 29 Q HA -0.223 4.117 4.340 -0.000 0.000 0.268 29 Q C 0.193 176.210 176.000 0.028 0.000 1.002 29 Q CA 1.112 56.932 55.803 0.029 0.000 1.052 29 Q CB -2.350 26.397 28.738 0.015 0.000 1.383 29 Q HN 0.699 nan 8.270 nan 0.000 0.537 30 Q N 0.446 120.277 119.800 0.052 0.000 2.315 30 Q HA 0.311 4.651 4.340 -0.000 0.000 0.289 30 Q C 0.318 176.335 176.000 0.029 0.000 1.044 30 Q CA 0.633 56.467 55.803 0.052 0.000 0.920 30 Q CB 0.630 29.439 28.738 0.119 0.000 1.214 30 Q HN 0.419 nan 8.270 nan 0.000 0.392 31 S N 2.089 117.791 115.700 0.003 0.000 2.647 31 S HA 0.152 4.622 4.470 -0.000 0.000 0.284 31 S C 0.657 175.260 174.600 0.005 0.000 1.134 31 S CA -0.154 58.046 58.200 -0.001 0.000 1.027 31 S CB 1.231 64.419 63.200 -0.019 0.000 1.180 31 S HN 0.874 nan 8.310 nan 0.000 0.521 32 E N -0.356 119.846 120.200 0.002 0.000 2.400 32 E HA 0.036 4.386 4.350 -0.000 0.000 0.195 32 E C 1.156 177.755 176.600 -0.002 0.000 1.012 32 E CA 0.666 57.071 56.400 0.008 0.000 0.875 32 E CB 0.045 29.750 29.700 0.009 0.000 0.859 32 E HN 0.730 nan 8.360 nan 0.000 0.498 33 S N -0.804 114.885 115.700 -0.018 0.000 2.557 33 S HA 0.142 4.612 4.470 -0.000 0.000 0.223 33 S C 0.408 174.974 174.600 -0.056 0.000 0.969 33 S CA -0.531 57.651 58.200 -0.029 0.000 0.927 33 S CB 0.651 63.832 63.200 -0.031 0.000 0.806 33 S HN -0.089 nan 8.310 nan 0.000 0.489 34 T N 3.117 117.630 114.554 -0.069 0.000 2.806 34 T HA 0.575 4.925 4.350 -0.000 0.000 0.290 34 T C 0.313 174.901 174.700 -0.186 0.000 0.966 34 T CA -0.493 61.520 62.100 -0.146 0.000 1.060 34 T CB 0.514 69.289 68.868 -0.155 0.000 0.927 34 T HN 0.664 nan 8.240 nan 0.000 0.485 35 c N 2.322 120.752 118.600 -0.284 0.000 3.235 35 c HA 0.860 5.430 4.570 -0.000 0.000 0.351 35 c C -1.404 172.362 174.090 -0.539 0.000 1.520 35 c CA -1.425 54.753 56.329 -0.251 0.000 1.474 35 c CB 0.318 42.794 42.510 -0.057 0.000 2.019 35 c HN 0.766 nan 8.230 nan 0.000 0.446 36 Y N -0.296 119.990 120.300 -0.024 0.000 2.462 36 Y HA 0.622 5.172 4.550 0.000 0.000 0.346 36 Y C 0.003 175.764 175.900 -0.231 0.000 0.976 36 Y CA -0.415 57.581 58.100 -0.173 0.000 1.044 36 Y CB 1.309 39.633 38.460 -0.228 0.000 1.230 36 Y HN 0.793 nan 8.280 nan 0.000 0.455 37 E N 2.324 122.421 120.200 -0.173 0.000 2.133 37 E HA 0.580 4.930 4.350 -0.000 0.000 0.274 37 E C -1.734 174.777 176.600 -0.148 0.000 0.930 37 E CA -0.634 55.674 56.400 -0.154 0.000 0.770 37 E CB 1.149 30.750 29.700 -0.164 0.000 1.104 37 E HN 0.475 nan 8.360 nan 0.000 0.403 38 V N 3.629 123.411 119.914 -0.219 0.000 2.347 38 V HA 0.613 4.733 4.120 -0.000 0.000 0.280 38 V C 0.030 176.044 176.094 -0.134 0.000 1.021 38 V CA -0.543 61.600 62.300 -0.263 0.000 0.847 38 V CB 0.955 32.514 31.823 -0.441 0.000 0.990 38 V HN 0.769 nan 8.190 nan 0.000 0.444 39 A N 5.162 127.939 122.820 -0.071 0.000 2.337 39 A HA 0.963 5.283 4.320 -0.000 0.000 0.331 39 A C -1.202 176.471 177.584 0.149 0.000 1.137 39 A CA -0.626 51.392 52.037 -0.032 0.000 0.807 39 A CB 1.608 20.423 19.000 -0.309 0.000 1.250 39 A HN 0.788 nan 8.150 nan 0.000 0.468 40 L N 1.489 122.850 121.223 0.230 0.000 2.410 40 L HA 0.756 5.096 4.340 -0.000 0.000 0.270 40 L C -1.278 175.637 176.870 0.076 0.000 0.983 40 L CA -0.415 54.566 54.840 0.235 0.000 0.822 40 L CB 1.703 43.852 42.059 0.150 0.000 1.285 40 L HN 0.747 nan 8.230 nan 0.000 0.409 41 L N 4.738 125.849 121.223 -0.186 0.000 2.365 41 L HA 0.664 5.004 4.340 -0.000 0.000 0.273 41 L C -0.901 175.830 176.870 -0.233 0.000 1.000 41 L CA -0.637 53.853 54.840 -0.583 0.000 0.819 41 L CB 1.419 42.447 42.059 -1.719 0.000 1.284 41 L HN 0.812 nan 8.230 nan 0.000 0.418 42 R N 3.577 123.952 120.500 -0.207 0.000 2.294 42 R HA 0.317 4.657 4.340 -0.000 0.000 0.319 42 R C -1.347 174.770 176.300 -0.307 0.000 0.984 42 R CA -0.528 55.414 56.100 -0.263 0.000 0.861 42 R CB 0.753 30.913 30.300 -0.233 0.000 1.104 42 R HN 0.595 nan 8.270 nan 0.000 0.451 43 Y N 2.707 122.772 120.300 -0.392 0.000 2.811 43 Y HA 0.051 4.601 4.550 0.000 0.000 0.334 43 Y C 1.685 177.437 175.900 -0.246 0.000 1.247 43 Y CA 2.321 60.251 58.100 -0.283 0.000 1.526 43 Y CB 1.015 39.326 38.460 -0.248 0.000 1.284 43 Y HN 1.004 nan 8.280 nan 0.000 0.586 44 G N 2.448 111.193 108.800 -0.092 0.000 2.218 44 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 44 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 44 G C -0.155 174.674 174.900 -0.117 0.000 0.994 44 G CA -0.062 44.987 45.100 -0.085 0.000 0.637 44 G HN 0.557 nan 8.290 nan 0.000 0.505 45 I N 1.185 121.654 120.570 -0.169 0.000 2.595 45 I HA 0.300 4.470 4.170 -0.000 0.000 0.276 45 I C -0.535 175.446 176.117 -0.228 0.000 1.109 45 I CA -0.899 60.304 61.300 -0.161 0.000 1.084 45 I CB 1.699 39.617 38.000 -0.137 0.000 1.206 45 I HN -0.102 nan 8.210 nan 0.000 0.486 46 E N 4.325 124.401 120.200 -0.205 0.000 1.943 46 E HA 0.096 4.446 4.350 -0.000 0.000 0.254 46 E C -0.365 176.100 176.600 -0.224 0.000 1.239 46 E CA 0.228 56.484 56.400 -0.239 0.000 1.027 46 E CB -0.064 29.545 29.700 -0.153 0.000 1.087 46 E HN 0.599 nan 8.360 nan 0.000 0.437 47 S N 0.869 116.369 115.700 -0.334 0.000 2.570 47 S HA 0.426 4.896 4.470 -0.000 0.000 0.286 47 S C -1.127 173.273 174.600 -0.334 0.000 1.143 47 S CA -1.201 56.858 58.200 -0.234 0.000 0.921 47 S CB 0.008 63.137 63.200 -0.118 0.000 1.108 47 S HN 0.286 nan 8.310 nan 0.000 0.456 48 W N 1.942 123.157 121.300 -0.143 0.000 2.376 48 W HA 0.655 5.315 4.660 0.000 0.000 0.322 48 W C 0.006 176.444 176.519 -0.134 0.000 1.160 48 W CA -0.070 57.165 57.345 -0.182 0.000 1.218 48 W CB 1.162 30.429 29.460 -0.322 0.000 1.205 48 W HN 0.720 nan 8.180 nan 0.000 0.559 49 N N 1.128 119.911 118.700 0.139 0.000 2.410 49 N HA 0.268 5.008 4.740 -0.000 0.000 0.287 49 N C -1.212 174.336 175.510 0.063 0.000 1.044 49 N CA -0.617 52.478 53.050 0.075 0.000 0.881 49 N CB 1.656 40.172 38.487 0.047 0.000 1.405 49 N HN 0.114 nan 8.380 nan 0.000 0.490 50 S N 2.392 118.117 115.700 0.043 0.000 2.516 50 S HA 0.141 4.611 4.470 -0.000 0.000 0.282 50 S C 1.403 175.997 174.600 -0.010 0.000 1.286 50 S CA -0.401 57.812 58.200 0.020 0.000 1.066 50 S CB 0.342 63.568 63.200 0.044 0.000 0.884 50 S HN 0.413 nan 8.310 nan 0.000 0.491 51 I N 1.788 122.316 120.570 -0.069 0.000 2.494 51 I HA 0.104 4.274 4.170 -0.000 0.000 0.250 51 I C 1.242 177.266 176.117 -0.154 0.000 1.112 51 I CA 0.879 62.122 61.300 -0.095 0.000 1.438 51 I CB -0.652 37.262 38.000 -0.143 0.000 1.111 51 I HN 0.481 nan 8.210 nan 0.000 0.431 52 S N -0.275 115.263 115.700 -0.270 0.000 2.594 52 S HA 0.311 4.781 4.470 -0.000 0.000 0.296 52 S C 0.403 174.933 174.600 -0.118 0.000 1.124 52 S CA -0.489 57.584 58.200 -0.211 0.000 1.011 52 S CB 2.021 64.976 63.200 -0.409 0.000 1.016 52 S HN 0.154 nan 8.310 nan 0.000 0.485 53 Q N 2.770 122.541 119.800 -0.048 0.000 2.096 53 Q HA 0.188 4.528 4.340 -0.000 0.000 0.197 53 Q C 0.448 176.422 176.000 -0.044 0.000 0.964 53 Q CA 1.157 56.937 55.803 -0.037 0.000 0.838 53 Q CB 0.302 29.031 28.738 -0.015 0.000 0.906 53 Q HN 0.643 nan 8.270 nan 0.000 0.444 54 c N 0.730 119.322 118.600 -0.013 0.000 2.949 54 c HA 0.655 5.225 4.570 -0.000 0.000 0.306 54 c C -0.909 173.220 174.090 0.065 0.000 1.045 54 c CA -0.644 55.687 56.329 0.003 0.000 1.414 54 c CB 0.079 42.586 42.510 -0.005 0.000 1.854 54 c HN 0.347 nan 8.230 nan 0.000 0.487 55 S N 4.104 119.877 115.700 0.121 0.000 2.438 55 S HA 0.416 4.886 4.470 -0.000 0.000 0.316 55 S C 0.072 174.853 174.600 0.301 0.000 1.084 55 S CA -0.195 58.141 58.200 0.227 0.000 1.107 55 S CB 0.770 64.158 63.200 0.315 0.000 0.981 55 S HN 0.840 nan 8.310 nan 0.000 0.466 56 Q N 3.828 123.764 119.800 0.226 0.000 3.247 56 Q HA 0.213 4.553 4.340 -0.000 0.000 0.326 56 Q C 0.266 176.397 176.000 0.219 0.000 1.402 56 Q CA -0.257 55.682 55.803 0.226 0.000 0.994 56 Q CB -0.015 28.801 28.738 0.131 0.000 1.647 56 Q HN 0.840 nan 8.270 nan 0.000 0.523 57 T N -3.992 110.737 114.554 0.292 0.000 2.681 57 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 57 T C 0.167 174.811 174.700 -0.093 0.000 1.157 57 T CA -0.812 61.346 62.100 0.096 0.000 1.025 57 T CB 0.714 69.610 68.868 0.046 0.000 1.441 57 T HN 0.233 nan 8.240 nan 0.000 0.504 58 L N 0.989 121.906 121.223 -0.509 0.000 2.959 58 L HA 0.429 4.769 4.340 -0.000 0.000 0.259 58 L C 0.362 176.168 176.870 -1.774 0.000 1.185 58 L CA -0.308 53.801 54.840 -1.217 0.000 0.998 58 L CB 0.340 41.999 42.059 -0.667 0.000 1.337 58 L HN 0.942 nan 8.230 nan 0.000 0.555 59 S N -1.724 113.206 115.700 -1.283 0.000 2.565 59 S HA 0.617 5.087 4.470 -0.000 0.000 0.269 59 S C -1.505 172.896 174.600 -0.332 0.000 1.153 59 S CA -0.667 56.945 58.200 -0.981 0.000 0.835 59 S CB 2.535 65.349 63.200 -0.643 0.000 1.122 59 S HN 0.063 nan 8.310 nan 0.000 0.462 60 Y N 0.697 120.821 120.300 -0.293 0.000 2.442 60 Y HA 0.443 4.992 4.550 -0.000 0.000 0.330 60 Y C -1.609 174.200 175.900 -0.152 0.000 1.100 60 Y CA -0.484 57.569 58.100 -0.079 0.000 1.034 60 Y CB 1.714 40.253 38.460 0.133 0.000 1.285 60 Y HN 0.889 nan 8.280 nan 0.000 0.440 61 D N 5.643 125.739 120.400 -0.506 0.000 2.352 61 D HA 0.181 4.821 4.640 -0.000 0.000 0.245 61 D C 0.098 176.330 176.300 -0.115 0.000 1.224 61 D CA 0.407 54.212 54.000 -0.324 0.000 0.879 61 D CB 0.827 41.404 40.800 -0.371 0.000 1.057 61 D HN 0.762 nan 8.370 nan 0.000 0.491 62 L N 3.224 124.492 121.223 0.074 0.000 2.653 62 L HA 0.047 4.387 4.340 -0.000 0.000 0.231 62 L C 1.951 178.897 176.870 0.127 0.000 1.153 62 L CA -0.047 54.901 54.840 0.181 0.000 0.933 62 L CB 0.071 42.282 42.059 0.252 0.000 1.175 62 L HN 0.342 nan 8.230 nan 0.000 0.473 63 T N 0.518 115.104 114.554 0.053 0.000 2.652 63 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 63 T C 2.116 176.864 174.700 0.081 0.000 1.039 63 T CA 1.623 63.744 62.100 0.035 0.000 1.153 63 T CB -0.076 68.737 68.868 -0.093 0.000 0.863 63 T HN 0.487 nan 8.240 nan 0.000 0.428 64 A N 1.164 124.015 122.820 0.052 0.000 2.084 64 A HA -0.057 4.263 4.320 -0.000 0.000 0.221 64 A C 2.289 179.920 177.584 0.078 0.000 1.161 64 A CA 1.768 53.843 52.037 0.063 0.000 0.653 64 A CB -0.751 18.277 19.000 0.047 0.000 0.802 64 A HN 0.577 nan 8.150 nan 0.000 0.457 65 V N -3.811 116.148 119.914 0.075 0.000 3.376 65 V HA 0.246 4.366 4.120 -0.000 0.000 0.313 65 V C 0.754 176.828 176.094 -0.035 0.000 1.393 65 V CA 0.927 63.258 62.300 0.052 0.000 1.125 65 V CB -0.631 31.231 31.823 0.065 0.000 1.037 65 V HN 0.524 nan 8.190 nan 0.000 0.440 66 T N -2.801 111.732 114.554 -0.035 0.000 3.442 66 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 66 T C 0.989 175.711 174.700 0.037 0.000 1.007 66 T CA -0.292 61.671 62.100 -0.228 0.000 0.962 66 T CB 0.371 68.979 68.868 -0.433 0.000 1.187 66 T HN 0.091 nan 8.240 nan 0.000 0.490 67 L N 2.650 123.971 121.223 0.163 0.000 2.127 67 L HA -0.019 4.321 4.340 -0.000 0.000 0.211 67 L C 1.762 178.813 176.870 0.302 0.000 1.089 67 L CA 1.814 56.840 54.840 0.310 0.000 0.757 67 L CB -0.971 41.251 42.059 0.270 0.000 0.899 67 L HN 0.621 nan 8.230 nan 0.000 0.434 68 D N -0.770 119.765 120.400 0.225 0.000 2.561 68 D HA -0.043 4.597 4.640 -0.000 0.000 0.232 68 D C 1.928 178.281 176.300 0.089 0.000 1.198 68 D CA -0.238 53.897 54.000 0.225 0.000 0.826 68 D CB -0.044 40.885 40.800 0.215 0.000 0.992 68 D HN 0.145 nan 8.370 nan 0.000 0.490 69 L N 0.128 121.276 121.223 -0.125 0.000 2.046 69 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 69 L C 1.280 177.794 176.870 -0.593 0.000 1.077 69 L CA 1.671 56.256 54.840 -0.426 0.000 0.747 69 L CB -0.825 40.632 42.059 -1.003 0.000 0.896 69 L HN 0.020 nan 8.230 nan 0.000 0.432 70 Y N -1.452 118.663 120.300 -0.309 0.000 2.477 70 Y HA 0.080 4.630 4.550 -0.000 0.000 0.303 70 Y C 1.045 176.578 175.900 -0.611 0.000 1.202 70 Y CA 0.174 57.995 58.100 -0.465 0.000 1.282 70 Y CB -0.253 37.895 38.460 -0.519 0.000 1.071 70 Y HN 0.297 nan 8.280 nan 0.000 0.510 71 H N -1.750 117.313 119.070 -0.011 0.000 2.985 71 H HA 0.277 4.832 4.556 -0.000 0.000 0.246 71 H C 0.323 175.613 175.328 -0.064 0.000 1.181 71 H CA 0.124 56.164 56.048 -0.013 0.000 0.972 71 H CB 0.353 30.135 29.762 0.033 0.000 2.016 71 H HN 0.257 nan 8.280 nan 0.000 0.672 72 S N -0.468 115.197 115.700 -0.058 0.000 2.874 72 S HA 0.349 4.819 4.470 -0.000 0.000 0.318 72 S C 0.539 175.017 174.600 -0.204 0.000 1.109 72 S CA -0.836 57.280 58.200 -0.139 0.000 0.878 72 S CB 1.820 64.884 63.200 -0.228 0.000 1.307 72 S HN 0.097 nan 8.310 nan 0.000 0.592 73 N N 0.617 119.160 118.700 -0.261 0.000 2.234 73 N HA 0.356 5.096 4.740 -0.000 0.000 0.227 73 N C 0.564 175.820 175.510 -0.424 0.000 1.151 73 N CA 0.659 53.539 53.050 -0.283 0.000 0.865 73 N CB 0.615 38.981 38.487 -0.200 0.000 1.066 73 N HN 1.085 nan 8.380 nan 0.000 0.515 74 G N 0.707 109.242 108.800 -0.442 0.000 2.730 74 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.686 74 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.686 74 G C -1.509 173.229 174.900 -0.270 0.000 1.343 74 G CA -0.791 44.070 45.100 -0.397 0.000 0.826 74 G HN 0.157 nan 8.290 nan 0.000 0.582 75 Y N -0.566 119.787 120.300 0.087 0.000 2.659 75 Y HA 0.910 5.460 4.550 0.000 0.000 0.333 75 Y C 0.661 176.771 175.900 0.349 0.000 1.064 75 Y CA -1.011 57.226 58.100 0.229 0.000 1.141 75 Y CB 1.900 40.447 38.460 0.146 0.000 1.316 75 Y HN 0.823 nan 8.280 nan 0.000 0.509 76 R N 0.518 121.249 120.500 0.384 0.000 2.807 76 R HA 0.910 5.250 4.340 -0.000 0.000 0.276 76 R C -1.738 174.829 176.300 0.446 0.000 0.979 76 R CA -0.712 55.612 56.100 0.372 0.000 0.928 76 R CB 1.845 32.216 30.300 0.119 0.000 1.191 76 R HN 0.860 nan 8.270 nan 0.000 0.471 77 A N 2.573 125.702 122.820 0.515 0.000 2.515 77 A HA 0.874 5.194 4.320 -0.000 0.000 0.296 77 A C -1.399 176.316 177.584 0.219 0.000 1.094 77 A CA -0.868 51.414 52.037 0.410 0.000 0.718 77 A CB 1.452 20.573 19.000 0.203 0.000 1.307 77 A HN 0.822 nan 8.150 nan 0.000 0.408 78 R N -0.138 120.370 120.500 0.014 0.000 2.707 78 R HA 0.813 5.153 4.340 -0.000 0.000 0.272 78 R C -2.136 174.108 176.300 -0.093 0.000 1.011 78 R CA -0.710 55.305 56.100 -0.142 0.000 0.893 78 R CB 1.680 31.660 30.300 -0.533 0.000 1.233 78 R HN 0.482 nan 8.270 nan 0.000 0.464 79 V N 1.821 121.701 119.914 -0.056 0.000 2.841 79 V HA 0.656 4.776 4.120 -0.000 0.000 0.310 79 V C -0.773 175.253 176.094 -0.112 0.000 1.090 79 V CA -0.843 61.326 62.300 -0.217 0.000 0.930 79 V CB 2.146 33.511 31.823 -0.763 0.000 1.014 79 V HN 0.918 nan 8.190 nan 0.000 0.425 80 R N 3.063 123.415 120.500 -0.246 0.000 2.725 80 R HA 0.916 5.256 4.340 -0.000 0.000 0.277 80 R C -0.803 175.308 176.300 -0.314 0.000 0.987 80 R CA -0.630 55.234 56.100 -0.393 0.000 0.901 80 R CB 2.142 31.842 30.300 -1.000 0.000 1.207 80 R HN 0.765 nan 8.270 nan 0.000 0.463 81 A N 1.955 124.620 122.820 -0.257 0.000 2.327 81 A HA 0.580 4.900 4.320 -0.000 0.000 0.283 81 A C 0.039 177.433 177.584 -0.316 0.000 1.127 81 A CA -0.423 51.389 52.037 -0.375 0.000 0.810 81 A CB 0.938 19.759 19.000 -0.299 0.000 1.066 81 A HN 0.864 nan 8.150 nan 0.000 0.492 82 V N -0.455 119.261 119.914 -0.330 0.000 2.760 82 V HA 0.787 4.907 4.120 -0.000 0.000 0.309 82 V C -1.409 174.574 176.094 -0.186 0.000 1.077 82 V CA -0.736 61.450 62.300 -0.191 0.000 0.910 82 V CB 2.160 33.893 31.823 -0.151 0.000 1.008 82 V HN 0.776 nan 8.190 nan 0.000 0.424 83 D N 2.513 122.830 120.400 -0.139 0.000 2.330 83 D HA 0.587 5.227 4.640 -0.000 0.000 0.249 83 D C 0.706 176.947 176.300 -0.099 0.000 1.306 83 D CA 1.165 55.093 54.000 -0.120 0.000 0.956 83 D CB 1.188 41.915 40.800 -0.120 0.000 1.261 83 D HN 1.455 nan 8.370 nan 0.000 0.544 84 G N 2.868 111.622 108.800 -0.078 0.000 2.675 84 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.312 84 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.312 84 G C 0.990 175.847 174.900 -0.072 0.000 1.186 84 G CA 0.580 45.641 45.100 -0.065 0.000 0.965 84 G HN 0.755 nan 8.290 nan 0.000 0.548 85 S N 0.952 116.592 115.700 -0.099 0.000 2.540 85 S HA 0.389 4.859 4.470 -0.000 0.000 0.218 85 S C 1.020 175.458 174.600 -0.271 0.000 0.977 85 S CA 0.648 58.769 58.200 -0.132 0.000 0.918 85 S CB -0.030 63.105 63.200 -0.107 0.000 0.806 85 S HN 0.593 nan 8.310 nan 0.000 0.496 86 R N 1.293 121.636 120.500 -0.261 0.000 2.604 86 R HA 0.601 4.941 4.340 -0.000 0.000 0.287 86 R C -1.087 175.007 176.300 -0.343 0.000 0.970 86 R CA -0.616 55.267 56.100 -0.362 0.000 0.946 86 R CB 1.094 31.266 30.300 -0.214 0.000 1.127 86 R HN 0.515 nan 8.270 nan 0.000 0.473 87 H N -2.012 116.950 119.070 -0.180 0.000 3.112 87 H HA 0.295 4.851 4.556 0.000 0.000 0.347 87 H C -0.883 174.291 175.328 -0.256 0.000 1.188 87 H CA -1.204 54.694 56.048 -0.250 0.000 1.240 87 H CB 0.370 29.942 29.762 -0.316 0.000 1.920 87 H HN 0.612 nan 8.280 nan 0.000 0.535 88 S N 1.769 117.403 115.700 -0.111 0.000 2.640 88 S HA 0.239 4.709 4.470 -0.000 0.000 0.262 88 S C 0.145 174.613 174.600 -0.220 0.000 1.232 88 S CA -0.913 57.208 58.200 -0.133 0.000 0.988 88 S CB 0.573 63.701 63.200 -0.119 0.000 1.034 88 S HN 0.775 nan 8.310 nan 0.000 0.569 89 Q N -0.599 119.107 119.800 -0.157 0.000 2.382 89 Q HA 0.229 4.569 4.340 -0.000 0.000 0.229 89 Q C -0.928 174.953 176.000 -0.199 0.000 1.006 89 Q CA -0.204 55.506 55.803 -0.153 0.000 0.916 89 Q CB 0.367 29.087 28.738 -0.030 0.000 1.235 89 Q HN 0.688 nan 8.270 nan 0.000 0.512 90 W N 0.250 121.456 121.300 -0.156 0.000 2.215 90 W HA 0.256 4.916 4.660 0.000 0.000 0.342 90 W C -0.079 176.349 176.519 -0.151 0.000 1.237 90 W CA -0.259 56.960 57.345 -0.210 0.000 1.283 90 W CB 0.825 30.081 29.460 -0.341 0.000 1.131 90 W HN 0.275 nan 8.180 nan 0.000 0.606 91 T N 2.329 116.959 114.554 0.128 0.000 2.786 91 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 91 T C -0.546 174.190 174.700 0.059 0.000 0.992 91 T CA -0.696 61.452 62.100 0.080 0.000 0.954 91 T CB 0.613 69.524 68.868 0.070 0.000 0.934 91 T HN 0.362 nan 8.240 nan 0.000 0.440 92 V N 1.597 121.550 119.914 0.065 0.000 2.769 92 V HA 0.837 4.957 4.120 -0.000 0.000 0.312 92 V C 0.494 176.681 176.094 0.156 0.000 1.058 92 V CA -1.035 61.312 62.300 0.079 0.000 0.952 92 V CB 1.304 33.171 31.823 0.074 0.000 1.019 92 V HN 0.943 nan 8.190 nan 0.000 0.445 93 T N 1.650 116.329 114.554 0.207 0.000 2.937 93 T HA 0.069 4.419 4.350 -0.000 0.000 0.316 93 T C 0.820 175.667 174.700 0.246 0.000 1.079 93 T CA 0.534 62.789 62.100 0.259 0.000 1.131 93 T CB -0.003 69.076 68.868 0.352 0.000 1.000 93 T HN 1.145 nan 8.240 nan 0.000 0.549 94 N N 0.301 119.140 118.700 0.231 0.000 2.336 94 N HA 0.089 4.829 4.740 -0.000 0.000 0.189 94 N C 0.265 175.889 175.510 0.189 0.000 1.113 94 N CA 0.005 53.168 53.050 0.188 0.000 0.858 94 N CB -0.048 38.529 38.487 0.151 0.000 0.970 94 N HN 0.923 nan 8.380 nan 0.000 0.471 95 T N -3.782 110.910 114.554 0.231 0.000 2.864 95 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 95 T C -0.774 174.078 174.700 0.253 0.000 1.166 95 T CA -1.136 61.087 62.100 0.205 0.000 1.007 95 T CB 2.295 71.266 68.868 0.171 0.000 1.219 95 T HN 0.088 nan 8.240 nan 0.000 0.506 96 R N 1.422 122.022 120.500 0.165 0.000 2.316 96 R HA 0.249 4.589 4.340 -0.000 0.000 0.314 96 R C -1.048 175.305 176.300 0.088 0.000 1.069 96 R CA -0.543 55.615 56.100 0.096 0.000 0.959 96 R CB -0.112 29.994 30.300 -0.324 0.000 0.987 96 R HN 0.667 nan 8.270 nan 0.000 0.446 97 F N 4.938 124.883 119.950 -0.009 0.000 2.472 97 F HA 0.205 4.732 4.527 0.001 0.000 0.364 97 F C -0.319 175.343 175.800 -0.230 0.000 1.090 97 F CA 0.154 58.045 58.000 -0.181 0.000 1.188 97 F CB 0.565 39.255 39.000 -0.516 0.000 1.105 97 F HN 0.643 nan 8.300 nan 0.000 0.536 98 S N 4.167 119.374 115.700 -0.822 0.000 2.819 98 S HA 0.322 4.792 4.470 -0.000 0.000 0.299 98 S C 0.261 174.426 174.600 -0.725 0.000 1.192 98 S CA -0.156 57.582 58.200 -0.770 0.000 0.847 98 S CB 0.884 63.831 63.200 -0.422 0.000 1.224 98 S HN 0.714 nan 8.310 nan 0.000 0.537 99 V N 1.509 121.141 119.914 -0.471 0.000 2.469 99 V HA -0.149 3.971 4.120 -0.000 0.000 0.251 99 V C 1.651 177.739 176.094 -0.010 0.000 1.064 99 V CA 2.806 65.004 62.300 -0.169 0.000 1.066 99 V CB -1.314 30.506 31.823 -0.005 0.000 0.667 99 V HN 0.837 nan 8.190 nan 0.000 0.461 100 D N 0.256 120.612 120.400 -0.074 0.000 2.123 100 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 100 D C 1.941 178.258 176.300 0.028 0.000 0.992 100 D CA 1.743 55.739 54.000 -0.007 0.000 0.833 100 D CB -0.255 40.522 40.800 -0.038 0.000 0.954 100 D HN 0.659 nan 8.370 nan 0.000 0.455 101 E N 0.126 120.330 120.200 0.005 0.000 2.445 101 E HA 0.084 4.434 4.350 -0.000 0.000 0.189 101 E C -0.213 176.511 176.600 0.206 0.000 1.069 101 E CA -0.168 56.307 56.400 0.126 0.000 0.871 101 E CB 0.764 30.597 29.700 0.223 0.000 0.991 101 E HN 0.020 nan 8.360 nan 0.000 0.481 102 V N 1.633 121.655 119.914 0.180 0.000 2.465 102 V HA 0.075 4.195 4.120 -0.000 0.000 0.279 102 V C 0.519 176.752 176.094 0.230 0.000 1.045 102 V CA -0.301 62.174 62.300 0.292 0.000 0.938 102 V CB 1.614 33.686 31.823 0.415 0.000 0.986 102 V HN 0.052 nan 8.190 nan 0.000 0.467 103 T N 6.648 121.346 114.554 0.239 0.000 2.817 103 T HA 0.456 4.806 4.350 -0.000 0.000 0.293 103 T C -0.011 174.768 174.700 0.132 0.000 0.964 103 T CA -0.223 61.967 62.100 0.149 0.000 1.085 103 T CB 0.355 69.314 68.868 0.152 0.000 0.921 103 T HN 0.352 nan 8.240 nan 0.000 0.502 104 L N 4.307 125.542 121.223 0.020 0.000 2.331 104 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 104 L C 1.023 177.884 176.870 -0.015 0.000 1.106 104 L CA -0.539 54.298 54.840 -0.004 0.000 0.824 104 L CB 0.396 42.368 42.059 -0.144 0.000 1.142 104 L HN 0.746 nan 8.230 nan 0.000 0.443 105 T N -0.100 114.454 114.554 0.000 0.000 2.896 105 T HA 0.687 5.037 4.350 -0.000 0.000 0.297 105 T C -0.519 174.111 174.700 -0.117 0.000 1.108 105 T CA -0.826 61.256 62.100 -0.030 0.000 1.004 105 T CB 2.070 70.960 68.868 0.036 0.000 1.159 105 T HN 0.413 nan 8.240 nan 0.000 0.499 106 V N -0.142 119.724 119.914 -0.081 0.000 2.555 106 V HA 0.849 4.969 4.120 -0.000 0.000 0.302 106 V C 1.228 177.291 176.094 -0.051 0.000 1.038 106 V CA 0.007 62.245 62.300 -0.104 0.000 0.887 106 V CB 1.069 32.864 31.823 -0.047 0.000 0.991 106 V HN 1.135 nan 8.190 nan 0.000 0.434 107 G N 3.593 112.357 108.800 -0.060 0.000 2.446 107 G HA2 0.209 4.169 3.960 -0.000 0.000 0.217 107 G HA3 0.209 4.169 3.960 -0.000 0.000 0.217 107 G C 0.583 175.483 174.900 -0.000 0.000 1.168 107 G CA 1.135 46.224 45.100 -0.017 0.000 0.771 107 G HN 1.818 nan 8.290 nan 0.000 0.551 108 S N -2.886 112.812 115.700 -0.003 0.000 2.622 108 S HA 0.452 4.922 4.470 -0.000 0.000 0.275 108 S C -1.616 172.998 174.600 0.023 0.000 1.112 108 S CA -0.882 57.330 58.200 0.019 0.000 0.837 108 S CB 1.928 65.139 63.200 0.020 0.000 1.082 108 S HN 0.438 nan 8.310 nan 0.000 0.456 109 V N 2.388 122.334 119.914 0.053 0.000 2.448 109 V HA 0.523 4.643 4.120 -0.000 0.000 0.295 109 V C -0.855 175.279 176.094 0.067 0.000 1.025 109 V CA -0.742 61.607 62.300 0.081 0.000 0.859 109 V CB 1.644 33.556 31.823 0.148 0.000 0.988 109 V HN 0.880 nan 8.190 nan 0.000 0.431 110 N N 5.889 124.609 118.700 0.033 0.000 2.437 110 N HA 0.522 5.262 4.740 -0.000 0.000 0.259 110 N C -0.868 174.629 175.510 -0.023 0.000 0.983 110 N CA -0.278 52.775 53.050 0.004 0.000 0.937 110 N CB 2.160 40.634 38.487 -0.022 0.000 1.122 110 N HN 0.492 nan 8.380 nan 0.000 0.499 111 L N 1.091 122.315 121.223 0.002 0.000 2.344 111 L HA 0.540 4.880 4.340 -0.000 0.000 0.272 111 L C 0.465 177.325 176.870 -0.018 0.000 1.035 111 L CA -0.531 54.300 54.840 -0.016 0.000 0.807 111 L CB 1.505 43.592 42.059 0.047 0.000 1.237 111 L HN 0.515 nan 8.230 nan 0.000 0.442 112 E N 2.075 122.256 120.200 -0.032 0.000 2.392 112 E HA 0.522 4.872 4.350 -0.000 0.000 0.279 112 E C -1.856 174.759 176.600 0.025 0.000 0.964 112 E CA -0.655 55.741 56.400 -0.006 0.000 0.777 112 E CB 2.487 32.167 29.700 -0.034 0.000 1.249 112 E HN 0.491 nan 8.360 nan 0.000 0.449 113 I N 2.566 123.174 120.570 0.064 0.000 2.530 113 I HA 0.420 4.590 4.170 -0.000 0.000 0.297 113 I C -0.624 175.602 176.117 0.182 0.000 1.011 113 I CA -0.793 60.566 61.300 0.100 0.000 1.107 113 I CB 1.839 39.886 38.000 0.078 0.000 1.285 113 I HN 0.472 nan 8.210 nan 0.000 0.436 114 H N 6.724 125.835 119.070 0.068 0.000 3.128 114 H HA 0.157 4.713 4.556 -0.000 0.000 0.336 114 H C -0.840 174.577 175.328 0.147 0.000 1.026 114 H CA -0.566 55.529 56.048 0.079 0.000 1.376 114 H CB 1.313 31.106 29.762 0.052 0.000 1.882 114 H HN 0.694 nan 8.280 nan 0.000 0.479 115 N N 3.169 121.750 118.700 -0.198 0.000 2.678 115 N HA -0.194 4.546 4.740 -0.000 0.000 0.268 115 N C 1.032 176.533 175.510 -0.017 0.000 1.010 115 N CA 1.596 54.585 53.050 -0.102 0.000 0.784 115 N CB -1.197 37.227 38.487 -0.106 0.000 0.905 115 N HN 1.040 nan 8.380 nan 0.000 0.552 116 G N -1.304 107.450 108.800 -0.078 0.000 2.179 116 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.257 116 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.257 116 G C -0.198 174.460 174.900 -0.403 0.000 1.010 116 G CA 0.421 45.392 45.100 -0.215 0.000 0.736 116 G HN 0.498 nan 8.290 nan 0.000 0.513 117 F N -0.818 119.117 119.950 -0.025 0.000 2.551 117 F HA 0.676 5.203 4.527 0.000 0.000 0.316 117 F C 0.488 176.262 175.800 -0.045 0.000 1.089 117 F CA -1.138 56.843 58.000 -0.033 0.000 0.915 117 F CB 1.758 40.755 39.000 -0.005 0.000 1.186 117 F HN -0.067 nan 8.300 nan 0.000 0.456 118 I N 4.697 125.338 120.570 0.120 0.000 2.328 118 I HA 0.306 4.476 4.170 -0.000 0.000 0.287 118 I C -1.004 175.087 176.117 -0.044 0.000 1.012 118 I CA -0.432 60.875 61.300 0.012 0.000 1.195 118 I CB 1.032 38.995 38.000 -0.061 0.000 1.350 118 I HN 0.311 nan 8.210 nan 0.000 0.464 119 L N 6.562 127.723 121.223 -0.103 0.000 2.265 119 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 119 L C 0.541 177.158 176.870 -0.422 0.000 1.033 119 L CA -0.471 54.220 54.840 -0.249 0.000 0.814 119 L CB 1.307 43.264 42.059 -0.171 0.000 1.203 119 L HN 0.602 nan 8.230 nan 0.000 0.423 120 G N 2.391 110.652 108.800 -0.899 0.000 2.388 120 G HA2 0.551 4.511 3.960 -0.000 0.000 0.330 120 G HA3 0.551 4.511 3.960 -0.000 0.000 0.330 120 G C -1.164 173.339 174.900 -0.661 0.000 1.142 120 G CA -0.466 43.973 45.100 -1.101 0.000 0.908 120 G HN 0.504 nan 8.290 nan 0.000 0.473 121 K N 2.447 122.703 120.400 -0.240 0.000 2.535 121 K HA 0.431 4.751 4.320 -0.000 0.000 0.253 121 K C -0.562 176.034 176.600 -0.008 0.000 0.953 121 K CA -0.665 55.564 56.287 -0.097 0.000 0.863 121 K CB 1.196 33.637 32.500 -0.097 0.000 1.111 121 K HN 0.397 nan 8.250 nan 0.000 0.431 122 I N 4.402 124.964 120.570 -0.014 0.000 2.337 122 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 122 I C 0.203 176.257 176.117 -0.105 0.000 1.046 122 I CA -0.364 60.879 61.300 -0.095 0.000 1.324 122 I CB 1.172 38.955 38.000 -0.361 0.000 1.409 122 I HN 0.388 nan 8.210 nan 0.000 0.494 123 Q N 7.407 127.165 119.800 -0.069 0.000 2.421 123 Q HA 0.390 4.730 4.340 -0.000 0.000 0.242 123 Q C -0.311 175.638 176.000 -0.084 0.000 1.024 123 Q CA -0.507 55.262 55.803 -0.057 0.000 0.891 123 Q CB 1.412 30.133 28.738 -0.028 0.000 1.222 123 Q HN 0.595 nan 8.270 nan 0.000 0.483 124 L N 4.597 125.748 121.223 -0.121 0.000 2.482 124 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 124 L C -1.644 175.154 176.870 -0.120 0.000 1.228 124 L CA -1.228 53.472 54.840 -0.233 0.000 0.827 124 L CB -0.188 41.670 42.059 -0.334 0.000 1.099 124 L HN 0.294 nan 8.230 nan 0.000 0.494 125 P HA 0.048 nan 4.420 nan 0.000 0.268 125 P C -1.077 176.341 177.300 0.198 0.000 1.204 125 P CA 0.010 63.152 63.100 0.070 0.000 0.768 125 P CB 0.433 32.220 31.700 0.145 0.000 0.842 126 R N 3.496 124.088 120.500 0.153 0.000 2.724 126 R HA 0.301 4.641 4.340 -0.000 0.000 0.284 126 R C -1.856 174.509 176.300 0.108 0.000 1.481 126 R CA -1.499 54.690 56.100 0.149 0.000 1.652 126 R CB 0.456 30.803 30.300 0.079 0.000 1.175 126 R HN 0.484 nan 8.270 nan 0.000 0.613 127 P HA 0.043 nan 4.420 nan 0.000 0.268 127 P C -0.014 177.268 177.300 -0.030 0.000 1.204 127 P CA -0.108 63.033 63.100 0.069 0.000 0.768 127 P CB 1.229 33.005 31.700 0.128 0.000 0.842 128 K N 1.694 122.084 120.400 -0.016 0.000 2.063 128 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 128 K C 1.998 178.540 176.600 -0.098 0.000 1.048 128 K CA 1.326 57.586 56.287 -0.044 0.000 0.928 128 K CB -0.223 32.268 32.500 -0.015 0.000 0.713 128 K HN 0.411 nan 8.250 nan 0.000 0.442 129 M N 0.734 120.279 119.600 -0.093 0.000 2.358 129 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 129 M C 0.854 176.942 176.300 -0.354 0.000 1.064 129 M CA 0.596 55.823 55.300 -0.121 0.000 1.093 129 M CB -0.985 31.607 32.600 -0.015 0.000 1.401 129 M HN -0.015 nan 8.290 nan 0.000 0.440 130 A N 3.494 125.919 122.820 -0.659 0.000 2.484 130 A HA 0.284 4.604 4.320 -0.000 0.000 0.268 130 A C -1.870 175.346 177.584 -0.614 0.000 1.114 130 A CA -1.061 50.176 52.037 -1.334 0.000 0.780 130 A CB -0.842 17.415 19.000 -1.239 0.000 1.061 130 A HN 0.176 nan 8.150 nan 0.000 0.505 131 P HA 0.118 nan 4.420 nan 0.000 0.264 131 P C 1.129 178.369 177.300 -0.099 0.000 1.193 131 P CA 0.682 63.687 63.100 -0.158 0.000 0.763 131 P CB 0.902 32.586 31.700 -0.027 0.000 0.810 132 A N 5.242 128.026 122.820 -0.060 0.000 1.827 132 A HA -0.314 4.006 4.320 -0.000 0.000 0.262 132 A C 1.867 179.456 177.584 0.008 0.000 2.408 132 A CA 2.918 54.940 52.037 -0.024 0.000 0.827 132 A CB -1.915 17.078 19.000 -0.011 0.000 0.840 132 A HN 0.745 nan 8.150 nan 0.000 0.513 133 Q N -1.198 118.618 119.800 0.028 0.000 2.466 133 Q HA 0.068 4.408 4.340 -0.000 0.000 0.210 133 Q C -0.725 175.340 176.000 0.108 0.000 0.961 133 Q CA 0.778 56.614 55.803 0.055 0.000 0.953 133 Q CB -0.181 28.583 28.738 0.044 0.000 1.011 133 Q HN 0.515 nan 8.270 nan 0.000 0.516 134 D N 2.868 123.344 120.400 0.126 0.000 2.772 134 D HA 0.086 4.726 4.640 -0.000 0.000 0.273 134 D C -0.391 176.085 176.300 0.293 0.000 1.233 134 D CA 0.022 54.161 54.000 0.233 0.000 0.984 134 D CB 0.640 41.652 40.800 0.353 0.000 1.000 134 D HN 0.283 nan 8.370 nan 0.000 0.514 135 T N -2.560 112.129 114.554 0.225 0.000 2.882 135 T HA 0.083 4.433 4.350 -0.000 0.000 0.287 135 T C 1.435 176.263 174.700 0.214 0.000 1.014 135 T CA -0.623 61.638 62.100 0.267 0.000 1.049 135 T CB 1.175 70.129 68.868 0.144 0.000 1.001 135 T HN 0.174 nan 8.240 nan 0.000 0.525 136 Y N 1.371 121.627 120.300 -0.074 0.000 2.114 136 Y HA -0.197 4.353 4.550 0.000 0.000 0.282 136 Y C 2.414 178.223 175.900 -0.152 0.000 1.165 136 Y CA 2.237 60.043 58.100 -0.489 0.000 1.148 136 Y CB -0.344 37.856 38.460 -0.434 0.000 0.972 136 Y HN 0.841 nan 8.280 nan 0.000 0.504 137 E N -0.687 119.582 120.200 0.115 0.000 2.077 137 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 137 E C 2.512 179.072 176.600 -0.067 0.000 0.989 137 E CA 1.456 57.881 56.400 0.042 0.000 0.800 137 E CB -0.467 29.265 29.700 0.054 0.000 0.746 137 E HN 0.367 nan 8.360 nan 0.000 0.452 138 S N -0.125 115.550 115.700 -0.042 0.000 2.356 138 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 138 S C 1.830 176.342 174.600 -0.147 0.000 1.032 138 S CA 1.030 59.198 58.200 -0.054 0.000 1.005 138 S CB -0.133 63.083 63.200 0.027 0.000 0.867 138 S HN 0.116 nan 8.310 nan 0.000 0.449 139 I N 0.385 120.791 120.570 -0.272 0.000 2.233 139 I HA 0.043 4.213 4.170 -0.000 0.000 0.243 139 I C 0.480 176.148 176.117 -0.748 0.000 1.093 139 I CA 1.051 62.006 61.300 -0.574 0.000 1.380 139 I CB -1.350 36.115 38.000 -0.892 0.000 1.067 139 I HN 0.266 nan 8.210 nan 0.000 0.413 140 F N 1.521 121.220 119.950 -0.420 0.000 2.387 140 F HA 0.165 4.692 4.527 -0.001 0.000 0.332 140 F C 1.800 177.419 175.800 -0.303 0.000 1.174 140 F CA -0.447 57.321 58.000 -0.387 0.000 1.257 140 F CB -0.019 38.607 39.000 -0.623 0.000 1.569 140 F HN -0.049 nan 8.300 nan 0.000 0.554 141 S N -0.953 114.632 115.700 -0.191 0.000 2.442 141 S HA -0.087 4.383 4.470 -0.000 0.000 0.236 141 S C 0.191 174.340 174.600 -0.753 0.000 1.007 141 S CA 0.830 58.782 58.200 -0.413 0.000 0.965 141 S CB -0.560 62.370 63.200 -0.449 0.000 0.773 141 S HN 0.524 nan 8.310 nan 0.000 0.504 142 H N -1.651 117.257 119.070 -0.269 0.000 2.928 142 H HA 0.545 5.102 4.556 0.001 0.000 0.371 142 H C -0.609 174.449 175.328 -0.450 0.000 1.186 142 H CA -1.259 54.446 56.048 -0.572 0.000 1.134 142 H CB 0.536 29.616 29.762 -1.137 0.000 1.824 142 H HN -0.015 nan 8.280 nan 0.000 0.554 143 F N -1.563 118.430 119.950 0.072 0.000 3.057 143 F HA -0.263 4.263 4.527 -0.002 0.000 0.287 143 F C 0.184 175.937 175.800 -0.077 0.000 0.834 143 F CA -0.135 57.859 58.000 -0.010 0.000 1.147 143 F CB -2.074 36.923 39.000 -0.005 0.000 1.245 143 F HN 0.441 nan 8.300 nan 0.000 0.509 144 R N 1.468 121.982 120.500 0.024 0.000 2.489 144 R HA 0.390 4.730 4.340 -0.000 0.000 0.287 144 R C 0.463 176.659 176.300 -0.174 0.000 1.053 144 R CA 0.268 56.314 56.100 -0.089 0.000 1.036 144 R CB 0.672 30.982 30.300 0.016 0.000 0.966 144 R HN 0.457 nan 8.270 nan 0.000 0.432 145 E N 1.993 121.935 120.200 -0.429 0.000 2.393 145 E HA 0.386 4.736 4.350 -0.000 0.000 0.273 145 E C -1.411 174.743 176.600 -0.744 0.000 0.918 145 E CA -0.871 55.314 56.400 -0.360 0.000 0.773 145 E CB 2.075 31.668 29.700 -0.178 0.000 1.275 145 E HN 0.347 nan 8.360 nan 0.000 0.451 146 Y N 0.027 120.251 120.300 -0.127 0.000 2.470 146 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 146 Y C -0.186 175.586 175.900 -0.214 0.000 1.021 146 Y CA -0.950 57.034 58.100 -0.192 0.000 1.025 146 Y CB 1.761 40.107 38.460 -0.190 0.000 1.266 146 Y HN 0.255 nan 8.280 nan 0.000 0.448 147 E N 3.951 124.054 120.200 -0.163 0.000 2.200 147 E HA 0.416 4.766 4.350 -0.000 0.000 0.283 147 E C -0.831 175.731 176.600 -0.063 0.000 1.015 147 E CA -0.309 55.982 56.400 -0.181 0.000 0.819 147 E CB 1.686 31.180 29.700 -0.344 0.000 1.081 147 E HN 0.566 nan 8.360 nan 0.000 0.397 148 I N 2.112 122.677 120.570 -0.009 0.000 2.362 148 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 148 I C -0.144 176.108 176.117 0.225 0.000 0.994 148 I CA -0.691 60.637 61.300 0.047 0.000 1.158 148 I CB 1.647 39.534 38.000 -0.187 0.000 1.315 148 I HN 0.381 nan 8.210 nan 0.000 0.451 149 A N 7.913 130.945 122.820 0.354 0.000 2.273 149 A HA 0.799 5.119 4.320 -0.000 0.000 0.315 149 A C -0.686 177.130 177.584 0.387 0.000 1.256 149 A CA -0.382 51.899 52.037 0.407 0.000 0.851 149 A CB 0.304 19.413 19.000 0.183 0.000 1.172 149 A HN 0.583 nan 8.150 nan 0.000 0.508 150 I N 2.166 122.927 120.570 0.318 0.000 2.460 150 I HA 0.665 4.835 4.170 -0.000 0.000 0.298 150 I C 0.485 176.645 176.117 0.071 0.000 0.989 150 I CA -0.396 61.037 61.300 0.221 0.000 1.173 150 I CB 1.827 39.949 38.000 0.202 0.000 1.338 150 I HN 0.794 nan 8.210 nan 0.000 0.456 151 R N 3.165 123.644 120.500 -0.035 0.000 2.604 151 R HA 0.586 4.926 4.340 -0.000 0.000 0.281 151 R C -1.262 174.954 176.300 -0.141 0.000 1.020 151 R CA -1.027 54.909 56.100 -0.273 0.000 0.899 151 R CB 1.618 31.450 30.300 -0.780 0.000 1.205 151 R HN 0.464 nan 8.270 nan 0.000 0.450 152 K N 2.513 122.792 120.400 -0.202 0.000 2.227 152 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 152 K C 0.826 177.246 176.600 -0.300 0.000 1.041 152 K CA -0.508 55.580 56.287 -0.332 0.000 0.905 152 K CB 1.612 33.904 32.500 -0.347 0.000 1.068 152 K HN 0.549 nan 8.250 nan 0.000 0.470 153 V N 5.798 125.542 119.914 -0.284 0.000 2.219 153 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 153 V C -0.987 174.966 176.094 -0.233 0.000 1.053 153 V CA 1.686 63.850 62.300 -0.226 0.000 1.009 153 V CB -0.995 30.726 31.823 -0.171 0.000 0.636 153 V HN 0.883 nan 8.190 nan 0.000 0.445 154 P HA 0.029 nan 4.420 nan 0.000 0.259 154 P C 0.835 178.019 177.300 -0.194 0.000 1.307 154 P CA 1.289 64.277 63.100 -0.188 0.000 0.768 154 P CB -0.287 31.313 31.700 -0.167 0.000 1.199 155 G N -0.743 107.920 108.800 -0.228 0.000 2.543 155 G HA2 0.300 4.260 3.960 -0.000 0.000 0.221 155 G HA3 0.300 4.260 3.960 -0.000 0.000 0.221 155 G C 0.164 174.918 174.900 -0.242 0.000 1.902 155 G CA 0.541 45.515 45.100 -0.210 0.000 0.838 155 G HN 0.326 nan 8.290 nan 0.000 0.650 156 Q N -3.095 116.522 119.800 -0.305 0.000 2.816 156 Q HA 0.325 4.665 4.340 -0.000 0.000 0.335 156 Q C -1.604 174.146 176.000 -0.417 0.000 0.752 156 Q CA -0.676 54.893 55.803 -0.391 0.000 0.915 156 Q CB -0.450 28.157 28.738 -0.218 0.000 1.316 156 Q HN 0.134 nan 8.270 nan 0.000 0.495 157 F N 1.241 121.141 119.950 -0.083 0.000 2.898 157 F HA 0.340 4.867 4.527 -0.000 0.000 0.290 157 F C 0.224 176.069 175.800 0.075 0.000 1.195 157 F CA 0.195 58.186 58.000 -0.015 0.000 1.387 157 F CB -0.073 38.973 39.000 0.076 0.000 0.976 157 F HN 0.267 nan 8.300 nan 0.000 0.510 158 T N -2.653 111.929 114.554 0.046 0.000 2.855 158 T HA 0.716 5.066 4.350 -0.000 0.000 0.281 158 T C -0.686 174.000 174.700 -0.023 0.000 1.007 158 T CA -0.552 61.620 62.100 0.120 0.000 1.009 158 T CB 1.835 70.722 68.868 0.032 0.000 0.983 158 T HN -0.111 nan 8.240 nan 0.000 0.455 159 F N 0.945 120.880 119.950 -0.025 0.000 2.577 159 F HA 0.667 5.194 4.527 -0.000 0.000 0.318 159 F C 0.709 176.479 175.800 -0.050 0.000 1.065 159 F CA -0.906 57.081 58.000 -0.022 0.000 0.929 159 F CB 2.397 41.371 39.000 -0.043 0.000 1.237 159 F HN 0.834 nan 8.300 nan 0.000 0.468 160 T N -1.995 112.679 114.554 0.199 0.000 2.807 160 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 160 T C -0.775 174.088 174.700 0.272 0.000 0.993 160 T CA -0.690 61.491 62.100 0.135 0.000 0.970 160 T CB 0.711 69.646 68.868 0.113 0.000 0.950 160 T HN 0.620 nan 8.240 nan 0.000 0.441 161 H N 1.214 120.365 119.070 0.134 0.000 2.508 161 H HA 0.661 5.217 4.556 -0.000 0.000 0.358 161 H C -0.121 175.270 175.328 0.105 0.000 1.212 161 H CA -1.078 55.051 56.048 0.136 0.000 1.356 161 H CB 1.278 31.117 29.762 0.129 0.000 1.525 161 H HN 0.598 nan 8.280 nan 0.000 0.578 162 K N 1.758 122.276 120.400 0.195 0.000 2.610 162 K HA 0.153 4.473 4.320 -0.000 0.000 0.274 162 K C -1.883 174.741 176.600 0.040 0.000 1.049 162 K CA -0.550 55.802 56.287 0.108 0.000 0.945 162 K CB 1.000 33.559 32.500 0.099 0.000 1.313 162 K HN 0.471 nan 8.250 nan 0.000 0.463 163 K N 3.538 123.961 120.400 0.038 0.000 2.156 163 K HA 0.633 4.953 4.320 -0.000 0.000 0.271 163 K C -0.637 175.989 176.600 0.044 0.000 0.995 163 K CA -0.744 55.550 56.287 0.012 0.000 0.890 163 K CB 1.140 33.642 32.500 0.004 0.000 1.073 163 K HN 0.488 nan 8.250 nan 0.000 0.454 164 V N 0.377 120.325 119.914 0.058 0.000 3.040 164 V HA 0.491 4.611 4.120 -0.000 0.000 0.312 164 V C -0.394 175.800 176.094 0.168 0.000 1.115 164 V CA -0.860 61.518 62.300 0.130 0.000 0.998 164 V CB 1.897 33.802 31.823 0.136 0.000 1.042 164 V HN 0.814 nan 8.190 nan 0.000 0.433 165 K N 0.393 120.901 120.400 0.180 0.000 2.455 165 K HA 0.431 4.751 4.320 -0.000 0.000 0.206 165 K C -0.752 175.732 176.600 -0.194 0.000 1.027 165 K CA -0.141 56.157 56.287 0.020 0.000 1.113 165 K CB 0.109 32.574 32.500 -0.060 0.000 0.850 165 K HN 0.902 nan 8.250 nan 0.000 0.503 166 H N -1.163 118.024 119.070 0.196 0.000 2.946 166 H HA 0.178 4.734 4.556 -0.000 0.000 0.365 166 H C -0.070 175.303 175.328 0.074 0.000 1.197 166 H CA -0.769 55.367 56.048 0.146 0.000 1.131 166 H CB 1.537 31.353 29.762 0.091 0.000 1.849 166 H HN -0.156 nan 8.280 nan 0.000 0.555 167 E N 0.078 120.352 120.200 0.122 0.000 2.482 167 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 167 E C -0.279 176.325 176.600 0.008 0.000 1.047 167 E CA 0.467 56.806 56.400 -0.101 0.000 0.869 167 E CB 0.332 29.996 29.700 -0.059 0.000 0.836 167 E HN 0.340 nan 8.360 nan 0.000 0.520 168 Q N -0.403 119.463 119.800 0.111 0.000 2.342 168 Q HA 0.549 4.889 4.340 -0.000 0.000 0.267 168 Q C -1.172 174.937 176.000 0.182 0.000 1.038 168 Q CA -0.941 54.896 55.803 0.058 0.000 0.832 168 Q CB 1.427 30.145 28.738 -0.034 0.000 1.323 168 Q HN 0.076 nan 8.270 nan 0.000 0.448 169 F N -1.200 118.726 119.950 -0.040 0.000 2.686 169 F HA 0.803 5.330 4.527 -0.000 0.000 0.311 169 F C -1.155 174.640 175.800 -0.007 0.000 1.128 169 F CA -1.040 56.953 58.000 -0.012 0.000 0.946 169 F CB 1.164 40.171 39.000 0.012 0.000 1.336 169 F HN 0.387 nan 8.300 nan 0.000 0.457 170 S N 1.523 117.290 115.700 0.112 0.000 2.549 170 S HA 0.887 5.357 4.470 -0.000 0.000 0.280 170 S C -1.726 173.003 174.600 0.215 0.000 1.109 170 S CA -0.740 57.500 58.200 0.066 0.000 0.905 170 S CB 1.777 64.998 63.200 0.035 0.000 1.081 170 S HN 0.899 nan 8.310 nan 0.000 0.477 171 L N 2.847 124.177 121.223 0.179 0.000 2.409 171 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 171 L C -0.698 176.185 176.870 0.022 0.000 0.980 171 L CA -1.024 53.877 54.840 0.103 0.000 0.826 171 L CB 1.911 43.994 42.059 0.040 0.000 1.268 171 L HN 0.815 nan 8.230 nan 0.000 0.407 172 L N -0.268 120.923 121.223 -0.053 0.000 2.312 172 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 172 L C 0.157 176.859 176.870 -0.281 0.000 1.070 172 L CA -0.253 54.421 54.840 -0.277 0.000 0.805 172 L CB 1.048 42.892 42.059 -0.357 0.000 1.174 172 L HN 0.458 nan 8.230 nan 0.000 0.434 173 T N 1.133 115.497 114.554 -0.316 0.000 3.540 173 T HA 0.097 4.447 4.350 -0.000 0.000 0.269 173 T C 0.753 175.363 174.700 -0.149 0.000 1.481 173 T CA -0.176 61.801 62.100 -0.206 0.000 1.224 173 T CB -0.695 68.092 68.868 -0.135 0.000 1.192 173 T HN 0.813 nan 8.240 nan 0.000 0.756 174 S N 1.426 117.041 115.700 -0.143 0.000 2.870 174 S HA 0.227 4.697 4.470 -0.000 0.000 0.334 174 S C 1.591 176.161 174.600 -0.050 0.000 1.115 174 S CA -0.187 57.949 58.200 -0.106 0.000 1.570 174 S CB -1.001 62.152 63.200 -0.079 0.000 1.405 174 S HN 0.886 nan 8.310 nan 0.000 0.605 175 G N 2.133 110.901 108.800 -0.053 0.000 2.341 175 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.292 175 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.292 175 G C -0.199 174.706 174.900 0.009 0.000 1.021 175 G CA 0.404 45.491 45.100 -0.023 0.000 0.905 175 G HN 0.779 nan 8.290 nan 0.000 0.508 176 E N -1.324 118.903 120.200 0.046 0.000 2.227 176 E HA 0.662 5.012 4.350 -0.000 0.000 0.268 176 E C 0.476 177.128 176.600 0.086 0.000 0.990 176 E CA -0.572 55.884 56.400 0.093 0.000 0.856 176 E CB 2.254 32.090 29.700 0.227 0.000 1.159 176 E HN 0.620 nan 8.360 nan 0.000 0.401 177 V N -1.885 118.047 119.914 0.031 0.000 3.001 177 V HA 0.978 5.098 4.120 -0.000 0.000 0.314 177 V C 0.286 176.325 176.094 -0.091 0.000 1.099 177 V CA 0.100 62.396 62.300 -0.006 0.000 0.989 177 V CB 1.092 32.900 31.823 -0.024 0.000 1.040 177 V HN 0.956 nan 8.190 nan 0.000 0.434 178 G N 1.484 110.223 108.800 -0.101 0.000 2.352 178 G HA2 0.109 4.069 3.960 -0.000 0.000 0.324 178 G HA3 0.109 4.069 3.960 -0.000 0.000 0.324 178 G C -0.963 173.815 174.900 -0.202 0.000 1.249 178 G CA -0.011 44.974 45.100 -0.192 0.000 1.053 178 G HN 1.387 nan 8.290 nan 0.000 0.492 179 E N -0.702 119.324 120.200 -0.290 0.000 2.187 179 E HA 0.675 5.025 4.350 -0.000 0.000 0.268 179 E C -1.330 175.075 176.600 -0.324 0.000 0.896 179 E CA -0.791 55.495 56.400 -0.191 0.000 0.766 179 E CB 1.060 30.696 29.700 -0.107 0.000 1.142 179 E HN 0.354 nan 8.360 nan 0.000 0.408 180 F N 3.106 123.054 119.950 -0.004 0.000 2.444 180 F HA 0.415 4.942 4.527 0.000 0.000 0.342 180 F C -0.383 175.432 175.800 0.026 0.000 1.121 180 F CA -0.605 57.398 58.000 0.005 0.000 0.997 180 F CB 1.326 40.342 39.000 0.027 0.000 1.130 180 F HN 0.409 nan 8.300 nan 0.000 0.454 181 c N 3.709 122.422 118.600 0.189 0.000 2.379 181 c HA 0.828 5.398 4.570 -0.000 0.000 0.323 181 c C -0.195 174.011 174.090 0.193 0.000 1.262 181 c CA -1.015 55.406 56.329 0.153 0.000 1.581 181 c CB 0.898 43.460 42.510 0.086 0.000 2.221 181 c HN 0.670 nan 8.230 nan 0.000 0.497 182 V N 2.131 122.175 119.914 0.217 0.000 2.876 182 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 182 V C -1.131 175.115 176.094 0.253 0.000 1.085 182 V CA -0.422 62.026 62.300 0.247 0.000 0.945 182 V CB 1.831 33.810 31.823 0.259 0.000 1.017 182 V HN 0.919 nan 8.190 nan 0.000 0.428 183 Q N 2.058 122.034 119.800 0.293 0.000 2.365 183 Q HA 0.801 5.140 4.340 -0.000 0.000 0.269 183 Q C -1.495 174.779 176.000 0.457 0.000 1.061 183 Q CA -0.865 55.147 55.803 0.347 0.000 0.816 183 Q CB 2.858 31.771 28.738 0.291 0.000 1.325 183 Q HN 0.781 nan 8.270 nan 0.000 0.446 184 V N 2.181 122.313 119.914 0.363 0.000 2.495 184 V HA 0.426 4.546 4.120 -0.000 0.000 0.298 184 V C -0.688 175.367 176.094 -0.066 0.000 1.031 184 V CA -0.703 61.690 62.300 0.154 0.000 0.871 184 V CB 1.847 33.693 31.823 0.038 0.000 0.988 184 V HN 0.587 nan 8.190 nan 0.000 0.432 185 K N 6.934 127.063 120.400 -0.452 0.000 2.483 185 K HA 0.514 4.834 4.320 -0.000 0.000 0.256 185 K C -2.758 173.577 176.600 -0.443 0.000 0.961 185 K CA -1.844 53.976 56.287 -0.778 0.000 0.873 185 K CB 2.264 33.713 32.500 -1.752 0.000 1.107 185 K HN 0.423 nan 8.250 nan 0.000 0.432 186 P HA 0.144 nan 4.420 nan 0.000 0.282 186 P C -1.077 175.966 177.300 -0.428 0.000 1.249 186 P CA -0.222 62.620 63.100 -0.430 0.000 0.806 186 P CB 1.591 33.129 31.700 -0.270 0.000 0.984 187 S N 0.637 116.040 115.700 -0.495 0.000 2.636 187 S HA 0.538 5.008 4.470 -0.000 0.000 0.268 187 S C -1.379 173.022 174.600 -0.332 0.000 1.159 187 S CA -0.707 57.280 58.200 -0.354 0.000 0.815 187 S CB 1.019 64.049 63.200 -0.284 0.000 1.130 187 S HN 0.170 nan 8.310 nan 0.000 0.471 188 V N 1.983 121.762 119.914 -0.226 0.000 2.398 188 V HA 0.650 4.770 4.120 -0.000 0.000 0.282 188 V C 1.329 177.393 176.094 -0.049 0.000 1.014 188 V CA -0.205 62.026 62.300 -0.114 0.000 0.838 188 V CB 0.673 32.434 31.823 -0.105 0.000 1.018 188 V HN 1.343 nan 8.190 nan 0.000 0.432 189 A N 3.707 126.507 122.820 -0.034 0.000 2.067 189 A HA -0.213 4.107 4.320 -0.000 0.000 0.224 189 A C 2.111 179.603 177.584 -0.154 0.000 1.172 189 A CA 2.671 54.644 52.037 -0.107 0.000 0.662 189 A CB -0.207 18.705 19.000 -0.147 0.000 0.814 189 A HN 1.141 nan 8.150 nan 0.000 0.468 190 S N -2.049 113.601 115.700 -0.083 0.000 2.524 190 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 190 S C 0.847 175.439 174.600 -0.013 0.000 0.986 190 S CA -0.493 57.655 58.200 -0.085 0.000 0.911 190 S CB 0.218 63.424 63.200 0.011 0.000 0.805 190 S HN 0.565 nan 8.310 nan 0.000 0.501 191 R N 0.920 121.420 120.500 -0.001 0.000 2.797 191 R HA 0.540 4.880 4.340 -0.000 0.000 0.251 191 R C 0.586 176.865 176.300 -0.035 0.000 1.107 191 R CA 0.188 56.287 56.100 -0.002 0.000 1.084 191 R CB 0.982 31.295 30.300 0.021 0.000 1.205 191 R HN 0.369 nan 8.270 nan 0.000 0.515 192 S N -0.897 114.788 115.700 -0.025 0.000 2.559 192 S HA 0.081 4.551 4.470 -0.000 0.000 0.226 192 S C -0.063 174.517 174.600 -0.033 0.000 1.000 192 S CA -0.567 57.615 58.200 -0.031 0.000 0.948 192 S CB -0.107 63.082 63.200 -0.017 0.000 0.870 192 S HN 0.478 nan 8.310 nan 0.000 0.497 193 N N 4.424 123.102 118.700 -0.038 0.000 2.357 193 N HA 0.070 4.810 4.740 -0.000 0.000 0.257 193 N C 0.028 175.498 175.510 -0.067 0.000 1.250 193 N CA 0.300 53.327 53.050 -0.039 0.000 0.862 193 N CB 0.391 38.833 38.487 -0.075 0.000 1.066 193 N HN 0.565 nan 8.380 nan 0.000 0.468 194 K N 0.455 120.835 120.400 -0.034 0.000 2.126 194 K HA 0.629 4.949 4.320 -0.000 0.000 0.257 194 K C 0.198 176.753 176.600 -0.076 0.000 1.007 194 K CA -0.851 55.404 56.287 -0.053 0.000 0.928 194 K CB 0.956 33.448 32.500 -0.014 0.000 1.013 194 K HN 0.466 nan 8.250 nan 0.000 0.473 195 G N 1.174 109.897 108.800 -0.128 0.000 2.605 195 G HA2 0.608 4.568 3.960 -0.000 0.000 0.296 195 G HA3 0.608 4.568 3.960 -0.000 0.000 0.296 195 G C -1.172 173.623 174.900 -0.174 0.000 1.304 195 G CA -1.149 43.856 45.100 -0.158 0.000 0.941 195 G HN 0.535 nan 8.290 nan 0.000 0.475 196 M N 0.172 119.685 119.600 -0.145 0.000 2.393 196 M HA 0.329 4.809 4.480 -0.000 0.000 0.316 196 M C -1.119 175.110 176.300 -0.119 0.000 1.087 196 M CA -0.470 54.770 55.300 -0.100 0.000 0.937 196 M CB 2.598 35.208 32.600 0.017 0.000 1.668 196 M HN 0.546 nan 8.290 nan 0.000 0.438 197 W N 2.087 123.377 121.300 -0.018 0.000 2.257 197 W HA 0.119 4.780 4.660 0.000 0.000 0.337 197 W C 0.914 177.434 176.519 0.001 0.000 1.321 197 W CA 0.157 57.491 57.345 -0.018 0.000 1.267 197 W CB 0.227 29.665 29.460 -0.037 0.000 1.187 197 W HN 0.583 nan 8.180 nan 0.000 0.565 198 S N 2.720 118.584 115.700 0.273 0.000 2.645 198 S HA 0.366 4.836 4.470 -0.000 0.000 0.266 198 S C -0.167 174.544 174.600 0.185 0.000 1.258 198 S CA -1.192 57.112 58.200 0.174 0.000 0.990 198 S CB 0.903 64.181 63.200 0.130 0.000 0.967 198 S HN 0.456 nan 8.310 nan 0.000 0.556 199 K N 0.425 120.902 120.400 0.129 0.000 2.448 199 K HA 0.109 4.429 4.320 -0.000 0.000 0.278 199 K C 0.070 176.749 176.600 0.133 0.000 1.009 199 K CA -0.328 56.028 56.287 0.115 0.000 0.995 199 K CB 0.341 32.892 32.500 0.085 0.000 0.917 199 K HN 0.756 nan 8.250 nan 0.000 0.481 200 E N 2.027 122.310 120.200 0.138 0.000 2.442 200 E HA -0.142 4.208 4.350 -0.000 0.000 0.262 200 E C -0.998 175.682 176.600 0.134 0.000 1.004 200 E CA 0.090 56.585 56.400 0.158 0.000 0.928 200 E CB 0.629 30.429 29.700 0.168 0.000 0.937 200 E HN 0.650 nan 8.360 nan 0.000 0.446 201 E N 2.889 123.176 120.200 0.145 0.000 2.248 201 E HA 0.369 4.719 4.350 -0.000 0.000 0.267 201 E C -1.681 174.996 176.600 0.130 0.000 0.877 201 E CA -0.712 55.762 56.400 0.124 0.000 0.759 201 E CB 1.156 30.931 29.700 0.126 0.000 1.182 201 E HN 0.597 nan 8.360 nan 0.000 0.418 202 c N 3.462 122.125 118.600 0.105 0.000 2.771 202 c HA 0.789 5.359 4.570 -0.000 0.000 0.333 202 c C -0.554 173.594 174.090 0.097 0.000 1.267 202 c CA -0.850 55.542 56.329 0.105 0.000 1.721 202 c CB 0.776 43.330 42.510 0.073 0.000 2.222 202 c HN 0.855 nan 8.230 nan 0.000 0.485 203 I N 0.301 120.937 120.570 0.110 0.000 2.842 203 I HA 0.407 4.577 4.170 -0.000 0.000 0.297 203 I C -0.964 175.215 176.117 0.103 0.000 1.380 203 I CA 0.297 61.657 61.300 0.099 0.000 1.018 203 I CB 2.074 40.137 38.000 0.106 0.000 1.311 203 I HN 0.697 nan 8.210 nan 0.000 0.439 204 S N 5.976 121.719 115.700 0.072 0.000 2.489 204 S HA 0.513 4.983 4.470 -0.000 0.000 0.291 204 S C 0.806 175.450 174.600 0.075 0.000 1.151 204 S CA -0.736 57.498 58.200 0.055 0.000 1.082 204 S CB 1.768 64.982 63.200 0.024 0.000 1.019 204 S HN 0.523 nan 8.310 nan 0.000 0.492 205 L N 1.691 122.965 121.223 0.085 0.000 2.013 205 L HA 0.025 4.365 4.340 -0.000 0.000 0.204 205 L C 1.707 178.604 176.870 0.045 0.000 1.081 205 L CA 0.575 55.468 54.840 0.088 0.000 0.751 205 L CB -1.251 40.878 42.059 0.117 0.000 0.901 205 L HN 0.669 nan 8.230 nan 0.000 0.440 206 T N -1.546 113.023 114.554 0.026 0.000 2.640 206 T HA 0.055 4.405 4.350 -0.000 0.000 0.316 206 T C 1.442 176.148 174.700 0.010 0.000 1.036 206 T CA 0.159 62.265 62.100 0.011 0.000 1.009 206 T CB 0.277 69.143 68.868 -0.002 0.000 1.017 206 T HN 0.338 nan 8.240 nan 0.000 0.530 207 R N -0.269 120.234 120.500 0.004 0.000 2.350 207 R HA 0.076 4.416 4.340 -0.000 0.000 0.246 207 R C 1.852 178.154 176.300 0.004 0.000 1.182 207 R CA 2.492 58.595 56.100 0.004 0.000 1.030 207 R CB -2.307 27.994 30.300 0.001 0.000 0.861 207 R HN 1.193 nan 8.270 nan 0.000 0.483 208 Q N 0.000 119.801 119.800 0.001 0.000 2.315 208 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 208 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 208 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 208 Q HN 0.000 nan 8.270 nan 0.000 0.481