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_S 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 cISLTR 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 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.844 174.900 -0.094 0.000 0.946 2 G CA 0.000 45.059 45.100 -0.069 0.000 0.502 3 T N 1.272 115.751 114.554 -0.126 0.000 3.859 3 T HA 0.295 4.642 4.350 -0.005 0.000 0.251 3 T C 0.148 174.764 174.700 -0.141 0.000 1.079 3 T CA 0.719 62.706 62.100 -0.188 0.000 1.151 3 T CB 0.236 68.917 68.868 -0.311 0.000 1.173 3 T HN 0.322 nan 8.240 nan 0.000 0.885 4 E N 2.783 122.921 120.200 -0.104 0.000 3.935 4 E HA 0.320 4.668 4.350 -0.005 0.000 0.226 4 E C -0.501 176.061 176.600 -0.064 0.000 1.220 4 E CA -0.282 56.075 56.400 -0.072 0.000 1.226 4 E CB -0.149 29.521 29.700 -0.050 0.000 1.237 4 E HN 0.499 nan 8.360 nan 0.000 0.417 5 L N 2.411 123.587 121.223 -0.078 0.000 2.452 5 L HA 0.402 4.739 4.340 -0.005 0.000 0.267 5 L C -1.704 175.140 176.870 -0.044 0.000 1.188 5 L CA -1.649 53.151 54.840 -0.066 0.000 0.821 5 L CB 0.493 42.497 42.059 -0.091 0.000 1.102 5 L HN 0.283 nan 8.230 nan 0.000 0.470 6 P HA 0.071 nan 4.420 nan 0.000 0.271 6 P C -1.015 176.291 177.300 0.010 0.000 1.218 6 P CA -0.439 62.662 63.100 0.002 0.000 0.780 6 P CB 1.007 32.719 31.700 0.020 0.000 0.901 7 S N 1.967 117.677 115.700 0.018 0.000 2.646 7 S HA 0.487 4.954 4.470 -0.005 0.000 0.276 7 S C -2.558 172.091 174.600 0.081 0.000 1.222 7 S CA -1.802 56.413 58.200 0.024 0.000 1.014 7 S CB -0.174 63.030 63.200 0.007 0.000 0.991 7 S HN 0.250 nan 8.310 nan 0.000 0.533 8 P HA 0.157 nan 4.420 nan 0.000 0.261 8 P C -1.940 175.446 177.300 0.143 0.000 1.183 8 P CA -0.865 62.329 63.100 0.158 0.000 0.761 8 P CB -0.072 31.692 31.700 0.108 0.000 0.785 9 P HA -0.165 nan 4.420 nan 0.000 0.216 9 P C -0.016 177.380 177.300 0.160 0.000 1.150 9 P CA 1.629 64.810 63.100 0.136 0.000 0.843 9 P CB 0.130 31.907 31.700 0.129 0.000 0.787 10 S N -3.534 112.308 115.700 0.237 0.000 2.565 10 S HA 0.561 5.028 4.470 -0.005 0.000 0.269 10 S C -1.317 173.541 174.600 0.430 0.000 1.153 10 S CA -0.858 57.523 58.200 0.301 0.000 0.835 10 S CB 1.680 65.049 63.200 0.281 0.000 1.122 10 S HN -0.232 nan 8.310 nan 0.000 0.462 11 V N 2.001 122.163 119.914 0.413 0.000 2.623 11 V HA 0.867 4.984 4.120 -0.005 0.000 0.304 11 V C -1.123 175.227 176.094 0.427 0.000 1.054 11 V CA -0.368 62.128 62.300 0.327 0.000 0.882 11 V CB 1.279 33.182 31.823 0.133 0.000 1.002 11 V HN 1.144 nan 8.190 nan 0.000 0.424 12 W N 4.093 125.453 121.300 0.100 0.000 3.074 12 W HA 0.845 5.502 4.660 -0.005 0.000 0.332 12 W C -2.190 174.360 176.519 0.051 0.000 1.253 12 W CA -1.225 56.195 57.345 0.125 0.000 1.180 12 W CB 0.888 30.437 29.460 0.149 0.000 1.445 12 W HN 0.348 nan 8.180 nan 0.000 0.573 13 F N 1.612 121.646 119.950 0.139 0.000 2.440 13 F HA 0.515 5.040 4.527 -0.005 0.000 0.328 13 F C 0.258 176.191 175.800 0.223 0.000 1.070 13 F CA -0.768 57.186 58.000 -0.076 0.000 1.011 13 F CB 2.070 40.830 39.000 -0.401 0.000 1.226 13 F HN 0.408 nan 8.300 nan 0.000 0.491 14 E N 1.670 122.112 120.200 0.404 0.000 2.621 14 E HA 0.559 4.906 4.350 -0.005 0.000 0.263 14 E C -1.435 175.398 176.600 0.387 0.000 1.033 14 E CA -0.391 56.282 56.400 0.455 0.000 0.778 14 E CB 1.337 31.366 29.700 0.548 0.000 1.426 14 E HN 0.621 nan 8.360 nan 0.000 0.394 15 A N 3.033 126.104 122.820 0.417 0.000 2.384 15 A HA 0.772 5.089 4.320 -0.005 0.000 0.312 15 A C -0.503 177.353 177.584 0.453 0.000 1.113 15 A CA -0.593 51.727 52.037 0.472 0.000 0.779 15 A CB 1.458 20.837 19.000 0.632 0.000 1.307 15 A HN 0.457 nan 8.150 nan 0.000 0.436 16 E N -0.363 120.126 120.200 0.481 0.000 2.423 16 E HA 0.368 4.716 4.350 -0.005 0.000 0.269 16 E C -1.378 175.547 176.600 0.542 0.000 0.948 16 E CA -0.947 55.712 56.400 0.432 0.000 0.802 16 E CB 1.495 31.378 29.700 0.306 0.000 1.339 16 E HN 0.485 nan 8.360 nan 0.000 0.445 17 F N 1.641 121.808 119.950 0.361 0.000 2.477 17 F HA -0.042 4.482 4.527 -0.005 0.000 0.392 17 F C 0.012 176.058 175.800 0.409 0.000 1.028 17 F CA 0.351 58.584 58.000 0.389 0.000 1.069 17 F CB -1.035 38.204 39.000 0.398 0.000 0.970 17 F HN 0.533 nan 8.300 nan 0.000 0.540 18 F N 3.638 123.568 119.950 -0.034 0.000 3.074 18 F HA -0.295 4.229 4.527 -0.005 0.000 0.287 18 F C 0.491 176.123 175.800 -0.280 0.000 0.932 18 F CA 1.099 58.881 58.000 -0.363 0.000 0.995 18 F CB -1.576 37.185 39.000 -0.399 0.000 0.966 18 F HN 0.650 nan 8.300 nan 0.000 0.721 19 H N 0.454 119.356 119.070 -0.279 0.000 2.661 19 H HA 0.207 4.760 4.556 -0.005 0.000 0.243 19 H C -0.709 174.646 175.328 0.045 0.000 1.410 19 H CA -0.528 55.476 56.048 -0.073 0.000 1.509 19 H CB 0.190 30.000 29.762 0.080 0.000 1.761 19 H HN 0.129 nan 8.280 nan 0.000 0.576 20 H N 4.528 123.640 119.070 0.071 0.000 2.746 20 H HA 0.200 4.753 4.556 -0.004 0.000 0.269 20 H C -0.010 175.323 175.328 0.008 0.000 1.248 20 H CA -0.661 55.454 56.048 0.111 0.000 1.258 20 H CB 0.299 30.150 29.762 0.150 0.000 1.441 20 H HN 0.352 nan 8.280 nan 0.000 0.508 21 I N 3.411 124.013 120.570 0.052 0.000 2.359 21 I HA 0.060 4.227 4.170 -0.005 0.000 0.294 21 I C -0.022 175.852 176.117 -0.404 0.000 0.987 21 I CA -0.594 60.580 61.300 -0.210 0.000 1.225 21 I CB 1.357 39.178 38.000 -0.297 0.000 1.366 21 I HN 0.288 nan 8.210 nan 0.000 0.466 22 L N 7.592 128.463 121.223 -0.586 0.000 2.289 22 L HA 0.457 4.794 4.340 -0.005 0.000 0.285 22 L C -0.642 175.737 176.870 -0.818 0.000 1.049 22 L CA 0.195 54.553 54.840 -0.803 0.000 0.804 22 L CB 0.148 41.829 42.059 -0.631 0.000 1.195 22 L HN 0.465 nan 8.230 nan 0.000 0.428 23 H N 3.501 122.071 119.070 -0.832 0.000 2.679 23 H HA 0.577 5.130 4.556 -0.005 0.000 0.367 23 H C -1.452 173.192 175.328 -1.141 0.000 1.162 23 H CA -0.216 55.111 56.048 -1.201 0.000 1.181 23 H CB 1.727 30.491 29.762 -1.663 0.000 1.693 23 H HN 0.761 nan 8.280 nan 0.000 0.538 24 W N 0.057 120.902 121.300 -0.758 0.000 3.363 24 W HA 0.407 5.064 4.660 -0.005 0.000 0.306 24 W C -0.866 175.572 176.519 -0.134 0.000 1.253 24 W CA -1.078 56.040 57.345 -0.379 0.000 1.195 24 W CB -0.188 29.090 29.460 -0.303 0.000 1.366 24 W HN 0.591 nan 8.180 nan 0.000 0.551 25 T N 0.574 115.317 114.554 0.316 0.000 2.828 25 T HA 0.623 4.970 4.350 -0.005 0.000 0.290 25 T C -2.100 172.702 174.700 0.171 0.000 1.019 25 T CA -1.447 60.778 62.100 0.208 0.000 1.031 25 T CB 1.195 70.209 68.868 0.244 0.000 1.001 25 T HN 0.478 nan 8.240 nan 0.000 0.531 26 P HA 0.349 nan 4.420 nan 0.000 0.281 26 P C -0.050 177.387 177.300 0.229 0.000 1.249 26 P CA -0.826 62.387 63.100 0.189 0.000 0.810 26 P CB 0.601 32.389 31.700 0.146 0.000 1.008 27 I N 0.232 120.994 120.570 0.320 0.000 2.441 27 I HA 0.353 4.520 4.170 -0.005 0.000 0.287 27 I C -2.179 174.020 176.117 0.138 0.000 1.049 27 I CA -2.785 58.641 61.300 0.210 0.000 1.381 27 I CB 0.225 38.340 38.000 0.193 0.000 1.409 27 I HN 0.126 nan 8.210 nan 0.000 0.523 28 P HA -0.049 nan 4.420 nan 0.000 0.264 28 P C -0.515 176.817 177.300 0.053 0.000 1.183 28 P CA 0.288 63.429 63.100 0.068 0.000 0.763 28 P CB 0.789 32.520 31.700 0.052 0.000 0.807 29 Q N -1.862 117.965 119.800 0.045 0.000 2.506 29 Q HA -0.224 4.113 4.340 -0.005 0.000 0.268 29 Q C 0.215 176.232 176.000 0.029 0.000 1.002 29 Q CA 1.132 56.953 55.803 0.030 0.000 1.052 29 Q CB -2.346 26.402 28.738 0.017 0.000 1.383 29 Q HN 0.698 nan 8.270 nan 0.000 0.537 30 Q N 0.510 120.342 119.800 0.052 0.000 2.286 30 Q HA 0.284 4.621 4.340 -0.005 0.000 0.290 30 Q C 0.309 176.324 176.000 0.026 0.000 1.049 30 Q CA 0.650 56.483 55.803 0.049 0.000 0.923 30 Q CB 0.608 29.416 28.738 0.116 0.000 1.183 30 Q HN 0.420 nan 8.270 nan 0.000 0.383 31 S N 2.131 117.830 115.700 -0.001 0.000 2.690 31 S HA 0.145 4.612 4.470 -0.005 0.000 0.285 31 S C 0.665 175.265 174.600 0.000 0.000 1.135 31 S CA -0.158 58.039 58.200 -0.005 0.000 1.020 31 S CB 1.226 64.413 63.200 -0.022 0.000 1.159 31 S HN 0.873 nan 8.310 nan 0.000 0.534 32 E N -0.321 119.877 120.200 -0.002 0.000 2.400 32 E HA 0.028 4.375 4.350 -0.005 0.000 0.195 32 E C 1.131 177.726 176.600 -0.007 0.000 1.012 32 E CA 0.662 57.065 56.400 0.004 0.000 0.875 32 E CB 0.041 29.744 29.700 0.006 0.000 0.859 32 E HN 0.733 nan 8.360 nan 0.000 0.498 33 S N -0.705 114.981 115.700 -0.023 0.000 2.572 33 S HA 0.147 4.614 4.470 -0.005 0.000 0.228 33 S C 0.328 174.890 174.600 -0.063 0.000 0.963 33 S CA -0.546 57.633 58.200 -0.035 0.000 0.939 33 S CB 0.663 63.842 63.200 -0.035 0.000 0.804 33 S HN -0.094 nan 8.310 nan 0.000 0.480 34 T N 2.973 117.480 114.554 -0.079 0.000 2.767 34 T HA 0.593 4.940 4.350 -0.005 0.000 0.288 34 T C 0.297 174.870 174.700 -0.211 0.000 0.963 34 T CA -0.535 61.470 62.100 -0.159 0.000 1.019 34 T CB 0.629 69.395 68.868 -0.169 0.000 0.923 34 T HN 0.665 nan 8.240 nan 0.000 0.468 35 c N 2.238 120.656 118.600 -0.303 0.000 3.235 35 c HA 0.871 5.438 4.570 -0.005 0.000 0.351 35 c C -1.425 172.322 174.090 -0.570 0.000 1.520 35 c CA -1.380 54.782 56.329 -0.279 0.000 1.474 35 c CB 0.293 42.763 42.510 -0.068 0.000 2.019 35 c HN 0.761 nan 8.230 nan 0.000 0.446 36 Y N -0.351 119.933 120.300 -0.026 0.000 2.425 36 Y HA 0.609 5.156 4.550 -0.005 0.000 0.344 36 Y C -0.017 175.739 175.900 -0.240 0.000 0.969 36 Y CA -0.420 57.574 58.100 -0.178 0.000 1.052 36 Y CB 1.296 39.618 38.460 -0.230 0.000 1.215 36 Y HN 0.782 nan 8.280 nan 0.000 0.451 37 E N 2.497 122.592 120.200 -0.175 0.000 2.113 37 E HA 0.551 4.899 4.350 -0.005 0.000 0.273 37 E C -1.659 174.848 176.600 -0.155 0.000 0.924 37 E CA -0.596 55.708 56.400 -0.161 0.000 0.764 37 E CB 1.067 30.661 29.700 -0.176 0.000 1.104 37 E HN 0.476 nan 8.360 nan 0.000 0.406 38 V N 3.658 123.431 119.914 -0.235 0.000 2.350 38 V HA 0.585 4.702 4.120 -0.005 0.000 0.276 38 V C 0.096 176.101 176.094 -0.148 0.000 1.028 38 V CA -0.531 61.600 62.300 -0.282 0.000 0.860 38 V CB 0.940 32.485 31.823 -0.464 0.000 0.990 38 V HN 0.758 nan 8.190 nan 0.000 0.453 39 A N 5.223 127.990 122.820 -0.088 0.000 2.337 39 A HA 0.954 5.271 4.320 -0.005 0.000 0.331 39 A C -1.179 176.489 177.584 0.140 0.000 1.137 39 A CA -0.624 51.386 52.037 -0.045 0.000 0.807 39 A CB 1.580 20.388 19.000 -0.321 0.000 1.250 39 A HN 0.784 nan 8.150 nan 0.000 0.468 40 L N 1.597 122.962 121.223 0.236 0.000 2.410 40 L HA 0.740 5.078 4.340 -0.005 0.000 0.270 40 L C -1.271 175.673 176.870 0.122 0.000 0.983 40 L CA -0.408 54.586 54.840 0.257 0.000 0.822 40 L CB 1.655 43.810 42.059 0.160 0.000 1.285 40 L HN 0.738 nan 8.230 nan 0.000 0.409 41 L N 4.890 126.030 121.223 -0.138 0.000 2.362 41 L HA 0.660 4.997 4.340 -0.005 0.000 0.275 41 L C -0.840 175.899 176.870 -0.219 0.000 0.998 41 L CA -0.659 53.848 54.840 -0.556 0.000 0.820 41 L CB 1.366 42.394 42.059 -1.718 0.000 1.270 41 L HN 0.820 nan 8.230 nan 0.000 0.415 42 R N 3.681 124.065 120.500 -0.193 0.000 2.294 42 R HA 0.312 4.649 4.340 -0.005 0.000 0.319 42 R C -1.337 174.778 176.300 -0.309 0.000 0.984 42 R CA -0.512 55.428 56.100 -0.266 0.000 0.861 42 R CB 0.730 30.878 30.300 -0.255 0.000 1.104 42 R HN 0.581 nan 8.270 nan 0.000 0.451 43 Y N 2.839 122.904 120.300 -0.391 0.000 2.811 43 Y HA 0.045 4.591 4.550 -0.006 0.000 0.334 43 Y C 1.696 177.449 175.900 -0.246 0.000 1.247 43 Y CA 2.314 60.244 58.100 -0.283 0.000 1.526 43 Y CB 0.987 39.299 38.460 -0.247 0.000 1.284 43 Y HN 1.007 nan 8.280 nan 0.000 0.586 44 G N 2.480 111.227 108.800 -0.088 0.000 2.201 44 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.212 44 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.212 44 G C -0.166 174.664 174.900 -0.116 0.000 0.994 44 G CA -0.071 44.978 45.100 -0.084 0.000 0.644 44 G HN 0.559 nan 8.290 nan 0.000 0.508 45 I N 1.139 121.608 120.570 -0.170 0.000 2.595 45 I HA 0.286 4.453 4.170 -0.005 0.000 0.276 45 I C -0.568 175.412 176.117 -0.229 0.000 1.109 45 I CA -0.885 60.318 61.300 -0.162 0.000 1.084 45 I CB 1.707 39.625 38.000 -0.136 0.000 1.206 45 I HN -0.098 nan 8.210 nan 0.000 0.486 46 E N 4.368 124.445 120.200 -0.206 0.000 1.855 46 E HA 0.117 4.464 4.350 -0.005 0.000 0.259 46 E C -0.402 176.065 176.600 -0.223 0.000 1.229 46 E CA 0.231 56.486 56.400 -0.242 0.000 1.042 46 E CB -0.008 29.598 29.700 -0.156 0.000 1.079 46 E HN 0.595 nan 8.360 nan 0.000 0.434 47 S N 1.047 116.548 115.700 -0.330 0.000 2.582 47 S HA 0.418 4.885 4.470 -0.005 0.000 0.287 47 S C -1.139 173.278 174.600 -0.305 0.000 1.146 47 S CA -1.196 56.869 58.200 -0.224 0.000 0.941 47 S CB -0.028 63.106 63.200 -0.111 0.000 1.115 47 S HN 0.293 nan 8.310 nan 0.000 0.458 48 W N 1.912 123.129 121.300 -0.139 0.000 2.376 48 W HA 0.655 5.313 4.660 -0.003 0.000 0.322 48 W C -0.043 176.400 176.519 -0.127 0.000 1.160 48 W CA -0.102 57.137 57.345 -0.176 0.000 1.218 48 W CB 1.213 30.485 29.460 -0.314 0.000 1.205 48 W HN 0.712 nan 8.180 nan 0.000 0.559 49 N N 1.243 120.038 118.700 0.159 0.000 2.461 49 N HA 0.256 4.993 4.740 -0.005 0.000 0.284 49 N C -1.182 174.371 175.510 0.071 0.000 1.049 49 N CA -0.598 52.505 53.050 0.087 0.000 0.889 49 N CB 1.616 40.138 38.487 0.058 0.000 1.365 49 N HN 0.116 nan 8.380 nan 0.000 0.499 50 S N 2.299 118.029 115.700 0.049 0.000 2.516 50 S HA 0.124 4.591 4.470 -0.005 0.000 0.282 50 S C 1.388 175.982 174.600 -0.010 0.000 1.286 50 S CA -0.345 57.868 58.200 0.023 0.000 1.066 50 S CB 0.389 63.617 63.200 0.048 0.000 0.884 50 S HN 0.414 nan 8.310 nan 0.000 0.491 51 I N 1.667 122.192 120.570 -0.074 0.000 2.731 51 I HA 0.122 4.289 4.170 -0.005 0.000 0.260 51 I C 1.180 177.199 176.117 -0.164 0.000 1.138 51 I CA 0.839 62.078 61.300 -0.101 0.000 1.461 51 I CB -0.523 37.383 38.000 -0.156 0.000 1.128 51 I HN 0.485 nan 8.210 nan 0.000 0.438 52 S N -0.160 115.380 115.700 -0.268 0.000 2.672 52 S HA 0.302 4.769 4.470 -0.005 0.000 0.291 52 S C 0.417 174.945 174.600 -0.119 0.000 1.145 52 S CA -0.475 57.597 58.200 -0.212 0.000 1.013 52 S CB 1.934 64.886 63.200 -0.412 0.000 1.017 52 S HN 0.139 nan 8.310 nan 0.000 0.487 53 Q N 2.801 122.571 119.800 -0.051 0.000 2.083 53 Q HA 0.153 4.490 4.340 -0.005 0.000 0.198 53 Q C 0.495 176.466 176.000 -0.047 0.000 0.969 53 Q CA 1.292 57.071 55.803 -0.040 0.000 0.838 53 Q CB 0.248 28.976 28.738 -0.017 0.000 0.900 53 Q HN 0.647 nan 8.270 nan 0.000 0.436 54 c N 0.691 119.281 118.600 -0.017 0.000 2.949 54 c HA 0.670 5.237 4.570 -0.005 0.000 0.306 54 c C -0.908 173.218 174.090 0.059 0.000 1.045 54 c CA -0.636 55.692 56.329 -0.002 0.000 1.414 54 c CB 0.110 42.614 42.510 -0.010 0.000 1.854 54 c HN 0.349 nan 8.230 nan 0.000 0.487 55 S N 4.183 119.951 115.700 0.114 0.000 2.438 55 S HA 0.424 4.891 4.470 -0.005 0.000 0.316 55 S C 0.019 174.799 174.600 0.300 0.000 1.084 55 S CA -0.208 58.126 58.200 0.223 0.000 1.107 55 S CB 0.789 64.179 63.200 0.316 0.000 0.981 55 S HN 0.844 nan 8.310 nan 0.000 0.466 56 Q N 3.764 123.699 119.800 0.224 0.000 3.207 56 Q HA 0.220 4.557 4.340 -0.005 0.000 0.335 56 Q C 0.237 176.369 176.000 0.221 0.000 1.374 56 Q CA -0.276 55.661 55.803 0.224 0.000 1.023 56 Q CB 0.043 28.857 28.738 0.127 0.000 1.576 56 Q HN 0.830 nan 8.270 nan 0.000 0.515 57 T N -3.958 110.776 114.554 0.300 0.000 2.681 57 T HA 0.490 4.837 4.350 -0.005 0.000 0.296 57 T C 0.157 174.818 174.700 -0.064 0.000 1.157 57 T CA -0.819 61.346 62.100 0.109 0.000 1.025 57 T CB 0.731 69.634 68.868 0.058 0.000 1.441 57 T HN 0.237 nan 8.240 nan 0.000 0.504 58 L N 1.044 121.975 121.223 -0.487 0.000 2.959 58 L HA 0.429 4.766 4.340 -0.005 0.000 0.259 58 L C 0.392 176.182 176.870 -1.800 0.000 1.185 58 L CA -0.305 53.823 54.840 -1.187 0.000 0.998 58 L CB 0.260 41.928 42.059 -0.651 0.000 1.337 58 L HN 0.947 nan 8.230 nan 0.000 0.555 59 S N -1.771 113.144 115.700 -1.308 0.000 2.588 59 S HA 0.613 5.080 4.470 -0.005 0.000 0.269 59 S C -1.510 172.901 174.600 -0.316 0.000 1.157 59 S CA -0.676 56.923 58.200 -1.001 0.000 0.824 59 S CB 2.502 65.313 63.200 -0.648 0.000 1.126 59 S HN 0.058 nan 8.310 nan 0.000 0.464 60 Y N 0.682 120.811 120.300 -0.286 0.000 2.442 60 Y HA 0.438 4.985 4.550 -0.005 0.000 0.330 60 Y C -1.667 174.134 175.900 -0.166 0.000 1.100 60 Y CA -0.472 57.578 58.100 -0.083 0.000 1.034 60 Y CB 1.703 40.238 38.460 0.124 0.000 1.285 60 Y HN 0.899 nan 8.280 nan 0.000 0.440 61 D N 5.672 125.770 120.400 -0.503 0.000 2.352 61 D HA 0.181 4.818 4.640 -0.005 0.000 0.245 61 D C 0.133 176.355 176.300 -0.131 0.000 1.224 61 D CA 0.370 54.171 54.000 -0.331 0.000 0.879 61 D CB 0.789 41.363 40.800 -0.378 0.000 1.057 61 D HN 0.759 nan 8.370 nan 0.000 0.491 62 L N 3.135 124.396 121.223 0.063 0.000 2.611 62 L HA 0.033 4.370 4.340 -0.005 0.000 0.229 62 L C 2.010 178.959 176.870 0.131 0.000 1.137 62 L CA -0.013 54.932 54.840 0.175 0.000 0.901 62 L CB -0.012 42.185 42.059 0.230 0.000 1.098 62 L HN 0.348 nan 8.230 nan 0.000 0.456 63 T N 0.559 115.147 114.554 0.055 0.000 2.684 63 T HA -0.256 4.091 4.350 -0.005 0.000 0.267 63 T C 2.104 176.856 174.700 0.086 0.000 1.036 63 T CA 1.678 63.803 62.100 0.041 0.000 1.148 63 T CB -0.096 68.711 68.868 -0.101 0.000 0.863 63 T HN 0.506 nan 8.240 nan 0.000 0.436 64 A N 1.066 123.917 122.820 0.052 0.000 2.076 64 A HA -0.041 4.276 4.320 -0.005 0.000 0.220 64 A C 2.252 179.886 177.584 0.083 0.000 1.160 64 A CA 1.706 53.780 52.037 0.062 0.000 0.653 64 A CB -0.678 18.349 19.000 0.044 0.000 0.801 64 A HN 0.578 nan 8.150 nan 0.000 0.455 65 V N -3.795 116.170 119.914 0.084 0.000 3.319 65 V HA 0.259 4.376 4.120 -0.005 0.000 0.317 65 V C 0.710 176.798 176.094 -0.010 0.000 1.411 65 V CA 0.864 63.203 62.300 0.065 0.000 1.112 65 V CB -0.655 31.213 31.823 0.075 0.000 1.031 65 V HN 0.512 nan 8.190 nan 0.000 0.448 66 T N -2.903 111.650 114.554 -0.002 0.000 3.516 66 T HA 0.382 4.729 4.350 -0.005 0.000 0.300 66 T C 1.000 175.755 174.700 0.091 0.000 0.995 66 T CA -0.284 61.711 62.100 -0.176 0.000 0.982 66 T CB 0.354 69.001 68.868 -0.368 0.000 1.199 66 T HN 0.087 nan 8.240 nan 0.000 0.481 67 L N 2.675 124.019 121.223 0.202 0.000 2.129 67 L HA -0.029 4.308 4.340 -0.005 0.000 0.212 67 L C 1.735 178.807 176.870 0.337 0.000 1.087 67 L CA 1.834 56.881 54.840 0.345 0.000 0.757 67 L CB -0.990 41.237 42.059 0.279 0.000 0.896 67 L HN 0.624 nan 8.230 nan 0.000 0.434 68 D N -0.743 119.808 120.400 0.253 0.000 2.561 68 D HA -0.037 4.600 4.640 -0.005 0.000 0.232 68 D C 1.911 178.272 176.300 0.101 0.000 1.198 68 D CA -0.237 53.907 54.000 0.240 0.000 0.826 68 D CB -0.002 40.932 40.800 0.223 0.000 0.992 68 D HN 0.151 nan 8.370 nan 0.000 0.490 69 L N 0.030 121.191 121.223 -0.104 0.000 2.046 69 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 69 L C 1.264 177.768 176.870 -0.610 0.000 1.077 69 L CA 1.629 56.223 54.840 -0.409 0.000 0.747 69 L CB -0.744 40.742 42.059 -0.955 0.000 0.896 69 L HN 0.020 nan 8.230 nan 0.000 0.432 70 Y N -1.505 118.623 120.300 -0.288 0.000 2.477 70 Y HA 0.096 4.643 4.550 -0.005 0.000 0.303 70 Y C 0.949 176.497 175.900 -0.587 0.000 1.202 70 Y CA 0.125 57.953 58.100 -0.453 0.000 1.282 70 Y CB -0.213 37.938 38.460 -0.514 0.000 1.071 70 Y HN 0.280 nan 8.280 nan 0.000 0.510 71 H N -1.609 117.453 119.070 -0.013 0.000 2.904 71 H HA 0.287 4.840 4.556 -0.005 0.000 0.242 71 H C 0.213 175.503 175.328 -0.063 0.000 1.193 71 H CA 0.055 56.095 56.048 -0.013 0.000 0.946 71 H CB 0.299 30.083 29.762 0.036 0.000 2.135 71 H HN 0.253 nan 8.280 nan 0.000 0.652 72 S N -0.481 115.187 115.700 -0.053 0.000 2.874 72 S HA 0.364 4.831 4.470 -0.005 0.000 0.318 72 S C 0.456 174.936 174.600 -0.200 0.000 1.109 72 S CA -0.843 57.275 58.200 -0.136 0.000 0.878 72 S CB 1.852 64.918 63.200 -0.224 0.000 1.307 72 S HN 0.097 nan 8.310 nan 0.000 0.592 73 N N 0.635 119.180 118.700 -0.258 0.000 2.282 73 N HA 0.367 5.104 4.740 -0.005 0.000 0.240 73 N C 0.536 175.793 175.510 -0.421 0.000 1.182 73 N CA 0.645 53.527 53.050 -0.280 0.000 0.874 73 N CB 0.625 38.994 38.487 -0.196 0.000 1.126 73 N HN 1.112 nan 8.380 nan 0.000 0.516 74 G N 0.722 109.267 108.800 -0.425 0.000 2.730 74 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.686 74 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.686 74 G C -1.463 173.308 174.900 -0.215 0.000 1.343 74 G CA -0.761 44.115 45.100 -0.373 0.000 0.826 74 G HN 0.162 nan 8.290 nan 0.000 0.582 75 Y N -0.522 119.831 120.300 0.088 0.000 2.659 75 Y HA 0.907 5.455 4.550 -0.003 0.000 0.333 75 Y C 0.692 176.798 175.900 0.343 0.000 1.064 75 Y CA -0.994 57.244 58.100 0.230 0.000 1.141 75 Y CB 1.849 40.402 38.460 0.155 0.000 1.316 75 Y HN 0.837 nan 8.280 nan 0.000 0.509 76 R N 0.481 121.210 120.500 0.381 0.000 2.807 76 R HA 0.913 5.251 4.340 -0.005 0.000 0.276 76 R C -1.771 174.803 176.300 0.458 0.000 0.979 76 R CA -0.710 55.608 56.100 0.363 0.000 0.928 76 R CB 1.870 32.225 30.300 0.091 0.000 1.191 76 R HN 0.859 nan 8.270 nan 0.000 0.471 77 A N 2.452 125.593 122.820 0.534 0.000 2.539 77 A HA 0.841 5.158 4.320 -0.005 0.000 0.296 77 A C -1.451 176.266 177.584 0.221 0.000 1.073 77 A CA -0.882 51.413 52.037 0.430 0.000 0.700 77 A CB 1.448 20.599 19.000 0.252 0.000 1.296 77 A HN 0.821 nan 8.150 nan 0.000 0.405 78 R N 0.053 120.552 120.500 -0.002 0.000 2.668 78 R HA 0.814 5.151 4.340 -0.005 0.000 0.272 78 R C -2.118 174.112 176.300 -0.117 0.000 1.019 78 R CA -0.704 55.298 56.100 -0.164 0.000 0.894 78 R CB 1.734 31.696 30.300 -0.564 0.000 1.228 78 R HN 0.465 nan 8.270 nan 0.000 0.460 79 V N 2.107 121.974 119.914 -0.078 0.000 2.789 79 V HA 0.654 4.771 4.120 -0.005 0.000 0.311 79 V C -0.725 175.306 176.094 -0.105 0.000 1.073 79 V CA -0.840 61.320 62.300 -0.234 0.000 0.921 79 V CB 2.114 33.465 31.823 -0.787 0.000 1.009 79 V HN 0.917 nan 8.190 nan 0.000 0.426 80 R N 3.125 123.494 120.500 -0.218 0.000 2.725 80 R HA 0.913 5.250 4.340 -0.005 0.000 0.277 80 R C -0.792 175.343 176.300 -0.275 0.000 0.987 80 R CA -0.640 55.251 56.100 -0.349 0.000 0.901 80 R CB 2.126 31.874 30.300 -0.921 0.000 1.207 80 R HN 0.749 nan 8.270 nan 0.000 0.463 81 A N 1.993 124.687 122.820 -0.210 0.000 2.354 81 A HA 0.568 4.885 4.320 -0.005 0.000 0.269 81 A C 0.054 177.461 177.584 -0.295 0.000 1.109 81 A CA -0.441 51.403 52.037 -0.323 0.000 0.800 81 A CB 0.910 19.765 19.000 -0.241 0.000 1.045 81 A HN 0.855 nan 8.150 nan 0.000 0.489 82 V N -0.363 119.358 119.914 -0.321 0.000 2.760 82 V HA 0.762 4.879 4.120 -0.005 0.000 0.309 82 V C -1.369 174.612 176.094 -0.190 0.000 1.077 82 V CA -0.733 61.452 62.300 -0.192 0.000 0.910 82 V CB 2.125 33.858 31.823 -0.151 0.000 1.008 82 V HN 0.759 nan 8.190 nan 0.000 0.424 83 D N 2.687 123.000 120.400 -0.145 0.000 2.363 83 D HA 0.591 5.228 4.640 -0.005 0.000 0.258 83 D C 0.788 177.025 176.300 -0.105 0.000 1.259 83 D CA 1.152 55.077 54.000 -0.125 0.000 0.921 83 D CB 1.148 41.875 40.800 -0.122 0.000 1.201 83 D HN 1.409 nan 8.370 nan 0.000 0.524 84 G N 2.864 111.613 108.800 -0.085 0.000 2.846 84 G HA2 -0.349 3.608 3.960 -0.005 0.000 0.317 84 G HA3 -0.349 3.608 3.960 -0.005 0.000 0.317 84 G C 1.012 175.864 174.900 -0.079 0.000 1.210 84 G CA 0.627 45.684 45.100 -0.071 0.000 0.972 84 G HN 0.706 nan 8.290 nan 0.000 0.567 85 S N 0.938 116.574 115.700 -0.107 0.000 2.540 85 S HA 0.400 4.867 4.470 -0.005 0.000 0.218 85 S C 0.996 175.427 174.600 -0.281 0.000 0.977 85 S CA 0.632 58.747 58.200 -0.143 0.000 0.918 85 S CB 0.027 63.159 63.200 -0.114 0.000 0.806 85 S HN 0.603 nan 8.310 nan 0.000 0.496 86 R N 1.385 121.724 120.500 -0.268 0.000 2.604 86 R HA 0.599 4.936 4.340 -0.005 0.000 0.287 86 R C -1.123 174.973 176.300 -0.339 0.000 0.970 86 R CA -0.617 55.265 56.100 -0.364 0.000 0.946 86 R CB 1.103 31.274 30.300 -0.215 0.000 1.127 86 R HN 0.497 nan 8.270 nan 0.000 0.473 87 H N -1.906 117.056 119.070 -0.181 0.000 3.086 87 H HA 0.314 4.867 4.556 -0.005 0.000 0.353 87 H C -0.872 174.304 175.328 -0.255 0.000 1.134 87 H CA -1.245 54.653 56.048 -0.250 0.000 1.248 87 H CB 0.457 30.027 29.762 -0.321 0.000 1.878 87 H HN 0.611 nan 8.280 nan 0.000 0.527 88 S N 1.872 117.513 115.700 -0.099 0.000 2.641 88 S HA 0.220 4.687 4.470 -0.005 0.000 0.261 88 S C 0.158 174.632 174.600 -0.210 0.000 1.257 88 S CA -0.922 57.206 58.200 -0.119 0.000 0.983 88 S CB 0.608 63.747 63.200 -0.101 0.000 0.990 88 S HN 0.774 nan 8.310 nan 0.000 0.572 89 Q N -0.542 119.173 119.800 -0.141 0.000 2.471 89 Q HA 0.197 4.534 4.340 -0.005 0.000 0.223 89 Q C -0.863 175.037 176.000 -0.167 0.000 1.045 89 Q CA -0.097 55.624 55.803 -0.136 0.000 0.956 89 Q CB 0.322 29.050 28.738 -0.017 0.000 1.249 89 Q HN 0.696 nan 8.270 nan 0.000 0.549 90 W N 0.187 121.396 121.300 -0.152 0.000 2.215 90 W HA 0.259 4.917 4.660 -0.003 0.000 0.342 90 W C -0.081 176.352 176.519 -0.144 0.000 1.237 90 W CA -0.279 56.943 57.345 -0.205 0.000 1.283 90 W CB 0.826 30.085 29.460 -0.335 0.000 1.131 90 W HN 0.272 nan 8.180 nan 0.000 0.606 91 T N 2.282 116.920 114.554 0.139 0.000 2.815 91 T HA 0.436 4.783 4.350 -0.005 0.000 0.289 91 T C -0.567 174.172 174.700 0.064 0.000 1.000 91 T CA -0.693 61.460 62.100 0.087 0.000 0.958 91 T CB 0.539 69.454 68.868 0.079 0.000 0.944 91 T HN 0.357 nan 8.240 nan 0.000 0.442 92 V N 1.548 121.504 119.914 0.070 0.000 2.769 92 V HA 0.829 4.946 4.120 -0.005 0.000 0.312 92 V C 0.503 176.698 176.094 0.169 0.000 1.058 92 V CA -1.064 61.289 62.300 0.088 0.000 0.952 92 V CB 1.249 33.125 31.823 0.088 0.000 1.019 92 V HN 0.931 nan 8.190 nan 0.000 0.445 93 T N 1.659 116.349 114.554 0.227 0.000 2.946 93 T HA 0.053 4.400 4.350 -0.005 0.000 0.312 93 T C 0.837 175.692 174.700 0.258 0.000 1.066 93 T CA 0.546 62.816 62.100 0.283 0.000 1.138 93 T CB -0.074 69.025 68.868 0.386 0.000 1.014 93 T HN 1.136 nan 8.240 nan 0.000 0.544 94 N N 0.393 119.238 118.700 0.240 0.000 2.398 94 N HA 0.083 4.820 4.740 -0.005 0.000 0.188 94 N C 0.267 175.891 175.510 0.189 0.000 1.122 94 N CA 0.025 53.190 53.050 0.192 0.000 0.866 94 N CB -0.081 38.499 38.487 0.156 0.000 0.970 94 N HN 0.938 nan 8.380 nan 0.000 0.462 95 T N -3.920 110.771 114.554 0.229 0.000 2.868 95 T HA 0.322 4.669 4.350 -0.005 0.000 0.306 95 T C -0.805 174.039 174.700 0.239 0.000 1.224 95 T CA -1.141 61.078 62.100 0.199 0.000 1.012 95 T CB 2.257 71.223 68.868 0.163 0.000 1.221 95 T HN 0.111 nan 8.240 nan 0.000 0.499 96 R N 1.465 122.056 120.500 0.153 0.000 2.449 96 R HA 0.242 4.579 4.340 -0.005 0.000 0.296 96 R C -1.076 175.264 176.300 0.067 0.000 1.047 96 R CA -0.485 55.664 56.100 0.080 0.000 1.018 96 R CB -0.067 30.037 30.300 -0.327 0.000 0.962 96 R HN 0.668 nan 8.270 nan 0.000 0.428 97 F N 5.013 124.937 119.950 -0.044 0.000 2.421 97 F HA 0.245 4.769 4.527 -0.005 0.000 0.358 97 F C -0.448 175.203 175.800 -0.248 0.000 1.115 97 F CA 0.033 57.900 58.000 -0.223 0.000 1.160 97 F CB 0.631 39.269 39.000 -0.602 0.000 1.123 97 F HN 0.640 nan 8.300 nan 0.000 0.508 98 S N 4.073 119.249 115.700 -0.872 0.000 2.819 98 S HA 0.324 4.791 4.470 -0.005 0.000 0.299 98 S C 0.300 174.461 174.600 -0.731 0.000 1.192 98 S CA -0.164 57.560 58.200 -0.794 0.000 0.847 98 S CB 0.919 63.858 63.200 -0.436 0.000 1.224 98 S HN 0.668 nan 8.310 nan 0.000 0.537 99 V N 1.518 121.146 119.914 -0.476 0.000 2.453 99 V HA -0.179 3.938 4.120 -0.005 0.000 0.252 99 V C 1.656 177.748 176.094 -0.004 0.000 1.068 99 V CA 2.834 65.036 62.300 -0.163 0.000 1.070 99 V CB -1.296 30.509 31.823 -0.030 0.000 0.664 99 V HN 0.845 nan 8.190 nan 0.000 0.461 100 D N 0.136 120.490 120.400 -0.076 0.000 2.149 100 D HA -0.178 4.459 4.640 -0.005 0.000 0.198 100 D C 1.946 178.261 176.300 0.025 0.000 0.990 100 D CA 1.680 55.674 54.000 -0.009 0.000 0.839 100 D CB -0.232 40.541 40.800 -0.045 0.000 0.948 100 D HN 0.656 nan 8.370 nan 0.000 0.460 101 E N 0.058 120.258 120.200 0.001 0.000 2.445 101 E HA 0.090 4.437 4.350 -0.005 0.000 0.189 101 E C -0.241 176.487 176.600 0.213 0.000 1.069 101 E CA -0.174 56.300 56.400 0.122 0.000 0.871 101 E CB 0.822 30.649 29.700 0.212 0.000 0.991 101 E HN 0.012 nan 8.360 nan 0.000 0.481 102 V N 1.660 121.690 119.914 0.193 0.000 2.498 102 V HA 0.076 4.193 4.120 -0.005 0.000 0.279 102 V C 0.538 176.770 176.094 0.229 0.000 1.048 102 V CA -0.309 62.173 62.300 0.304 0.000 0.967 102 V CB 1.596 33.678 31.823 0.432 0.000 0.988 102 V HN 0.060 nan 8.190 nan 0.000 0.473 103 T N 6.666 121.361 114.554 0.235 0.000 2.869 103 T HA 0.457 4.804 4.350 -0.005 0.000 0.295 103 T C -0.020 174.751 174.700 0.119 0.000 0.987 103 T CA -0.195 61.989 62.100 0.140 0.000 1.109 103 T CB 0.346 69.300 68.868 0.144 0.000 0.932 103 T HN 0.350 nan 8.240 nan 0.000 0.518 104 L N 4.040 125.267 121.223 0.006 0.000 2.326 104 L HA 0.563 4.900 4.340 -0.005 0.000 0.278 104 L C 0.925 177.779 176.870 -0.026 0.000 1.092 104 L CA -0.631 54.198 54.840 -0.018 0.000 0.810 104 L CB 0.645 42.613 42.059 -0.152 0.000 1.153 104 L HN 0.754 nan 8.230 nan 0.000 0.439 105 T N -0.355 114.184 114.554 -0.024 0.000 2.883 105 T HA 0.669 5.016 4.350 -0.005 0.000 0.301 105 T C -0.541 174.080 174.700 -0.132 0.000 1.158 105 T CA -0.825 61.247 62.100 -0.046 0.000 1.007 105 T CB 1.983 70.864 68.868 0.022 0.000 1.186 105 T HN 0.444 nan 8.240 nan 0.000 0.499 106 V N -0.320 119.541 119.914 -0.088 0.000 2.715 106 V HA 0.890 5.007 4.120 -0.005 0.000 0.310 106 V C 1.175 177.236 176.094 -0.055 0.000 1.054 106 V CA 0.038 62.273 62.300 -0.109 0.000 0.928 106 V CB 1.238 33.034 31.823 -0.045 0.000 1.007 106 V HN 1.137 nan 8.190 nan 0.000 0.437 107 G N 2.702 111.466 108.800 -0.061 0.000 2.394 107 G HA2 0.310 4.267 3.960 -0.005 0.000 0.214 107 G HA3 0.310 4.267 3.960 -0.005 0.000 0.214 107 G C 0.547 175.447 174.900 0.001 0.000 1.176 107 G CA 0.981 46.071 45.100 -0.017 0.000 0.786 107 G HN 1.809 nan 8.290 nan 0.000 0.533 108 S N -2.590 113.108 115.700 -0.002 0.000 2.622 108 S HA 0.451 4.918 4.470 -0.005 0.000 0.275 108 S C -1.647 172.966 174.600 0.022 0.000 1.112 108 S CA -0.857 57.354 58.200 0.019 0.000 0.837 108 S CB 1.890 65.102 63.200 0.019 0.000 1.082 108 S HN 0.413 nan 8.310 nan 0.000 0.456 109 V N 2.442 122.387 119.914 0.052 0.000 2.448 109 V HA 0.537 4.654 4.120 -0.005 0.000 0.295 109 V C -0.840 175.289 176.094 0.058 0.000 1.025 109 V CA -0.733 61.612 62.300 0.076 0.000 0.859 109 V CB 1.665 33.578 31.823 0.150 0.000 0.988 109 V HN 0.887 nan 8.190 nan 0.000 0.431 110 N N 5.793 124.505 118.700 0.019 0.000 2.444 110 N HA 0.538 5.275 4.740 -0.005 0.000 0.262 110 N C -0.916 174.574 175.510 -0.034 0.000 0.974 110 N CA -0.322 52.724 53.050 -0.005 0.000 0.933 110 N CB 2.312 40.783 38.487 -0.027 0.000 1.137 110 N HN 0.483 nan 8.380 nan 0.000 0.498 111 L N 1.055 122.277 121.223 -0.002 0.000 2.344 111 L HA 0.539 4.876 4.340 -0.005 0.000 0.272 111 L C 0.464 177.325 176.870 -0.014 0.000 1.035 111 L CA -0.511 54.321 54.840 -0.015 0.000 0.807 111 L CB 1.522 43.612 42.059 0.052 0.000 1.237 111 L HN 0.533 nan 8.230 nan 0.000 0.442 112 E N 1.917 122.103 120.200 -0.023 0.000 2.412 112 E HA 0.539 4.886 4.350 -0.005 0.000 0.279 112 E C -1.868 174.754 176.600 0.037 0.000 0.984 112 E CA -0.657 55.745 56.400 0.003 0.000 0.788 112 E CB 2.553 32.237 29.700 -0.026 0.000 1.277 112 E HN 0.488 nan 8.360 nan 0.000 0.455 113 I N 2.374 122.988 120.570 0.074 0.000 2.509 113 I HA 0.411 4.578 4.170 -0.005 0.000 0.293 113 I C -0.748 175.481 176.117 0.187 0.000 1.020 113 I CA -0.768 60.598 61.300 0.110 0.000 1.088 113 I CB 1.922 39.975 38.000 0.089 0.000 1.267 113 I HN 0.461 nan 8.210 nan 0.000 0.430 114 H N 6.886 126.003 119.070 0.079 0.000 3.128 114 H HA 0.178 4.732 4.556 -0.005 0.000 0.336 114 H C -0.817 174.606 175.328 0.159 0.000 1.026 114 H CA -0.559 55.541 56.048 0.086 0.000 1.376 114 H CB 1.370 31.163 29.762 0.051 0.000 1.882 114 H HN 0.695 nan 8.280 nan 0.000 0.479 115 N N 3.217 121.777 118.700 -0.234 0.000 2.678 115 N HA -0.196 4.541 4.740 -0.005 0.000 0.268 115 N C 1.028 176.540 175.510 0.004 0.000 1.010 115 N CA 1.576 54.557 53.050 -0.115 0.000 0.784 115 N CB -1.189 37.219 38.487 -0.131 0.000 0.905 115 N HN 1.042 nan 8.380 nan 0.000 0.552 116 G N -1.345 107.422 108.800 -0.054 0.000 2.179 116 G HA2 -0.324 3.633 3.960 -0.005 0.000 0.257 116 G HA3 -0.324 3.633 3.960 -0.005 0.000 0.257 116 G C -0.183 174.514 174.900 -0.338 0.000 1.010 116 G CA 0.436 45.428 45.100 -0.179 0.000 0.736 116 G HN 0.496 nan 8.290 nan 0.000 0.513 117 F N -0.839 119.098 119.950 -0.022 0.000 2.563 117 F HA 0.696 5.220 4.527 -0.005 0.000 0.316 117 F C 0.501 176.284 175.800 -0.030 0.000 1.076 117 F CA -1.140 56.846 58.000 -0.024 0.000 0.921 117 F CB 1.767 40.769 39.000 0.003 0.000 1.209 117 F HN -0.070 nan 8.300 nan 0.000 0.462 118 I N 4.564 125.224 120.570 0.150 0.000 2.354 118 I HA 0.301 4.468 4.170 -0.005 0.000 0.286 118 I C -1.046 175.067 176.117 -0.006 0.000 1.007 118 I CA -0.399 60.927 61.300 0.044 0.000 1.167 118 I CB 0.985 38.970 38.000 -0.024 0.000 1.320 118 I HN 0.295 nan 8.210 nan 0.000 0.458 119 L N 6.418 127.599 121.223 -0.070 0.000 2.272 119 L HA 0.610 4.947 4.340 -0.005 0.000 0.289 119 L C 0.560 177.194 176.870 -0.393 0.000 1.032 119 L CA -0.466 54.244 54.840 -0.217 0.000 0.810 119 L CB 1.304 43.272 42.059 -0.153 0.000 1.205 119 L HN 0.593 nan 8.230 nan 0.000 0.422 120 G N 2.375 110.663 108.800 -0.855 0.000 2.416 120 G HA2 0.552 4.509 3.960 -0.005 0.000 0.329 120 G HA3 0.552 4.509 3.960 -0.005 0.000 0.329 120 G C -1.195 173.266 174.900 -0.732 0.000 1.173 120 G CA -0.473 43.969 45.100 -1.098 0.000 0.929 120 G HN 0.505 nan 8.290 nan 0.000 0.475 121 K N 2.510 122.730 120.400 -0.299 0.000 2.535 121 K HA 0.427 4.744 4.320 -0.005 0.000 0.253 121 K C -0.501 176.073 176.600 -0.043 0.000 0.953 121 K CA -0.651 55.553 56.287 -0.138 0.000 0.863 121 K CB 1.132 33.563 32.500 -0.115 0.000 1.111 121 K HN 0.402 nan 8.250 nan 0.000 0.431 122 I N 4.407 124.954 120.570 -0.039 0.000 2.337 122 I HA 0.075 4.242 4.170 -0.005 0.000 0.291 122 I C 0.225 176.276 176.117 -0.109 0.000 1.046 122 I CA -0.375 60.864 61.300 -0.100 0.000 1.324 122 I CB 1.141 38.933 38.000 -0.346 0.000 1.409 122 I HN 0.381 nan 8.210 nan 0.000 0.494 123 Q N 7.400 127.159 119.800 -0.070 0.000 2.456 123 Q HA 0.389 4.726 4.340 -0.005 0.000 0.234 123 Q C -0.235 175.718 176.000 -0.078 0.000 1.061 123 Q CA -0.475 55.295 55.803 -0.054 0.000 0.896 123 Q CB 1.336 30.059 28.738 -0.026 0.000 1.233 123 Q HN 0.602 nan 8.270 nan 0.000 0.506 124 L N 4.343 125.499 121.223 -0.110 0.000 2.483 124 L HA 0.070 4.408 4.340 -0.005 0.000 0.277 124 L C -1.644 175.159 176.870 -0.113 0.000 1.248 124 L CA -1.182 53.526 54.840 -0.220 0.000 0.825 124 L CB -0.249 41.624 42.059 -0.310 0.000 1.096 124 L HN 0.295 nan 8.230 nan 0.000 0.512 125 P HA 0.074 nan 4.420 nan 0.000 0.271 125 P C -1.128 176.299 177.300 0.213 0.000 1.216 125 P CA -0.037 63.107 63.100 0.074 0.000 0.771 125 P CB 0.454 32.242 31.700 0.147 0.000 0.864 126 R N 3.493 124.090 120.500 0.161 0.000 2.724 126 R HA 0.305 4.642 4.340 -0.005 0.000 0.284 126 R C -1.894 174.467 176.300 0.102 0.000 1.481 126 R CA -1.505 54.688 56.100 0.155 0.000 1.652 126 R CB 0.469 30.820 30.300 0.085 0.000 1.175 126 R HN 0.475 nan 8.270 nan 0.000 0.613 127 P HA 0.056 nan 4.420 nan 0.000 0.267 127 P C -0.017 177.243 177.300 -0.068 0.000 1.205 127 P CA -0.139 62.985 63.100 0.039 0.000 0.765 127 P CB 1.237 32.985 31.700 0.079 0.000 0.828 128 K N 1.754 122.126 120.400 -0.046 0.000 2.074 128 K HA -0.120 4.197 4.320 -0.005 0.000 0.209 128 K C 1.993 178.510 176.600 -0.139 0.000 1.048 128 K CA 1.350 57.594 56.287 -0.072 0.000 0.926 128 K CB -0.226 32.252 32.500 -0.035 0.000 0.713 128 K HN 0.413 nan 8.250 nan 0.000 0.444 129 M N 0.710 120.222 119.600 -0.148 0.000 2.346 129 M HA -0.051 4.426 4.480 -0.005 0.000 0.263 129 M C 0.862 176.877 176.300 -0.474 0.000 1.064 129 M CA 0.629 55.812 55.300 -0.195 0.000 1.083 129 M CB -1.008 31.539 32.600 -0.088 0.000 1.399 129 M HN -0.009 nan 8.290 nan 0.000 0.435 130 A N 3.419 125.768 122.820 -0.785 0.000 2.484 130 A HA 0.283 4.601 4.320 -0.005 0.000 0.268 130 A C -1.874 175.337 177.584 -0.622 0.000 1.114 130 A CA -1.064 50.130 52.037 -1.406 0.000 0.780 130 A CB -0.834 17.431 19.000 -1.226 0.000 1.061 130 A HN 0.177 nan 8.150 nan 0.000 0.505 131 P HA 0.113 nan 4.420 nan 0.000 0.264 131 P C 1.119 178.374 177.300 -0.075 0.000 1.193 131 P CA 0.663 63.675 63.100 -0.146 0.000 0.763 131 P CB 0.902 32.594 31.700 -0.013 0.000 0.810 132 A N 5.149 127.942 122.820 -0.045 0.000 1.865 132 A HA -0.307 4.010 4.320 -0.005 0.000 0.244 132 A C 1.856 179.457 177.584 0.028 0.000 1.984 132 A CA 2.867 54.898 52.037 -0.010 0.000 0.785 132 A CB -1.885 17.114 19.000 -0.002 0.000 0.849 132 A HN 0.748 nan 8.150 nan 0.000 0.501 133 Q N -1.116 118.713 119.800 0.049 0.000 2.431 133 Q HA 0.073 4.410 4.340 -0.005 0.000 0.210 133 Q C -0.797 175.286 176.000 0.138 0.000 0.958 133 Q CA 0.737 56.586 55.803 0.077 0.000 0.957 133 Q CB -0.183 28.590 28.738 0.059 0.000 1.007 133 Q HN 0.501 nan 8.270 nan 0.000 0.511 134 D N 2.791 123.294 120.400 0.170 0.000 2.772 134 D HA 0.091 4.728 4.640 -0.005 0.000 0.273 134 D C -0.421 176.087 176.300 0.347 0.000 1.233 134 D CA 0.016 54.185 54.000 0.283 0.000 0.984 134 D CB 0.727 41.782 40.800 0.426 0.000 1.000 134 D HN 0.283 nan 8.370 nan 0.000 0.514 135 T N -2.543 112.165 114.554 0.256 0.000 2.899 135 T HA 0.105 4.452 4.350 -0.005 0.000 0.284 135 T C 1.426 176.261 174.700 0.225 0.000 1.004 135 T CA -0.640 61.640 62.100 0.299 0.000 1.043 135 T CB 1.249 70.219 68.868 0.170 0.000 1.013 135 T HN 0.157 nan 8.240 nan 0.000 0.518 136 Y N 1.406 121.685 120.300 -0.036 0.000 2.114 136 Y HA -0.209 4.338 4.550 -0.004 0.000 0.282 136 Y C 2.398 178.216 175.900 -0.136 0.000 1.165 136 Y CA 2.295 60.141 58.100 -0.424 0.000 1.148 136 Y CB -0.385 37.858 38.460 -0.361 0.000 0.972 136 Y HN 0.852 nan 8.280 nan 0.000 0.504 137 E N -0.666 119.602 120.200 0.114 0.000 2.058 137 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 137 E C 2.531 179.080 176.600 -0.085 0.000 0.997 137 E CA 1.565 57.982 56.400 0.029 0.000 0.801 137 E CB -0.521 29.210 29.700 0.052 0.000 0.746 137 E HN 0.377 nan 8.360 nan 0.000 0.450 138 S N -0.152 115.516 115.700 -0.054 0.000 2.359 138 S HA -0.145 4.322 4.470 -0.005 0.000 0.224 138 S C 1.836 176.335 174.600 -0.169 0.000 1.035 138 S CA 1.102 59.262 58.200 -0.066 0.000 1.018 138 S CB -0.150 63.066 63.200 0.027 0.000 0.876 138 S HN 0.129 nan 8.310 nan 0.000 0.448 139 I N 0.241 120.626 120.570 -0.307 0.000 2.233 139 I HA 0.053 4.220 4.170 -0.005 0.000 0.243 139 I C 0.457 176.116 176.117 -0.763 0.000 1.093 139 I CA 1.023 61.959 61.300 -0.606 0.000 1.380 139 I CB -1.298 36.120 38.000 -0.971 0.000 1.067 139 I HN 0.264 nan 8.210 nan 0.000 0.413 140 F N 1.599 121.280 119.950 -0.449 0.000 2.387 140 F HA 0.166 4.691 4.527 -0.004 0.000 0.332 140 F C 1.810 177.403 175.800 -0.345 0.000 1.174 140 F CA -0.464 57.282 58.000 -0.425 0.000 1.257 140 F CB 0.017 38.610 39.000 -0.677 0.000 1.569 140 F HN -0.053 nan 8.300 nan 0.000 0.554 141 S N -0.904 114.651 115.700 -0.242 0.000 2.442 141 S HA -0.103 4.364 4.470 -0.005 0.000 0.236 141 S C 0.186 174.278 174.600 -0.847 0.000 1.007 141 S CA 0.898 58.800 58.200 -0.497 0.000 0.965 141 S CB -0.562 62.300 63.200 -0.562 0.000 0.773 141 S HN 0.536 nan 8.310 nan 0.000 0.504 142 H N -1.714 117.197 119.070 -0.264 0.000 2.980 142 H HA 0.545 5.098 4.556 -0.005 0.000 0.367 142 H C -0.712 174.355 175.328 -0.435 0.000 1.206 142 H CA -1.261 54.461 56.048 -0.544 0.000 1.126 142 H CB 0.561 29.690 29.762 -1.054 0.000 1.838 142 H HN -0.014 nan 8.280 nan 0.000 0.552 143 F N -1.436 118.552 119.950 0.065 0.000 3.074 143 F HA -0.250 4.274 4.527 -0.005 0.000 0.289 143 F C 0.072 175.820 175.800 -0.087 0.000 0.863 143 F CA -0.175 57.814 58.000 -0.018 0.000 1.121 143 F CB -2.011 36.981 39.000 -0.013 0.000 1.169 143 F HN 0.442 nan 8.300 nan 0.000 0.570 144 R N 1.405 121.915 120.500 0.018 0.000 2.401 144 R HA 0.447 4.784 4.340 -0.005 0.000 0.299 144 R C 0.412 176.604 176.300 -0.180 0.000 1.064 144 R CA 0.073 56.115 56.100 -0.097 0.000 1.000 144 R CB 0.814 31.120 30.300 0.010 0.000 0.973 144 R HN 0.437 nan 8.270 nan 0.000 0.438 145 E N 2.184 122.125 120.200 -0.432 0.000 2.343 145 E HA 0.358 4.705 4.350 -0.005 0.000 0.270 145 E C -1.399 174.751 176.600 -0.750 0.000 0.895 145 E CA -0.855 55.323 56.400 -0.371 0.000 0.767 145 E CB 2.120 31.711 29.700 -0.183 0.000 1.248 145 E HN 0.357 nan 8.360 nan 0.000 0.440 146 Y N 0.195 120.429 120.300 -0.110 0.000 2.406 146 Y HA 0.233 4.780 4.550 -0.005 0.000 0.340 146 Y C -0.051 175.727 175.900 -0.204 0.000 0.975 146 Y CA -0.943 57.053 58.100 -0.173 0.000 1.056 146 Y CB 1.709 40.074 38.460 -0.158 0.000 1.210 146 Y HN 0.262 nan 8.280 nan 0.000 0.448 147 E N 4.090 124.193 120.200 -0.161 0.000 2.229 147 E HA 0.378 4.725 4.350 -0.005 0.000 0.283 147 E C -0.778 175.787 176.600 -0.058 0.000 1.030 147 E CA -0.264 56.029 56.400 -0.178 0.000 0.836 147 E CB 1.558 31.058 29.700 -0.334 0.000 1.068 147 E HN 0.574 nan 8.360 nan 0.000 0.401 148 I N 2.167 122.728 120.570 -0.015 0.000 2.339 148 I HA 0.303 4.470 4.170 -0.005 0.000 0.290 148 I C -0.073 176.174 176.117 0.216 0.000 0.994 148 I CA -0.666 60.657 61.300 0.038 0.000 1.191 148 I CB 1.580 39.447 38.000 -0.222 0.000 1.343 148 I HN 0.378 nan 8.210 nan 0.000 0.458 149 A N 8.019 131.050 122.820 0.350 0.000 2.256 149 A HA 0.779 5.096 4.320 -0.005 0.000 0.317 149 A C -0.632 177.184 177.584 0.387 0.000 1.318 149 A CA -0.383 51.887 52.037 0.388 0.000 0.894 149 A CB 0.192 19.264 19.000 0.119 0.000 1.165 149 A HN 0.591 nan 8.150 nan 0.000 0.525 150 I N 2.221 122.982 120.570 0.318 0.000 2.460 150 I HA 0.667 4.834 4.170 -0.005 0.000 0.298 150 I C 0.509 176.669 176.117 0.072 0.000 0.989 150 I CA -0.395 61.038 61.300 0.220 0.000 1.173 150 I CB 1.765 39.879 38.000 0.190 0.000 1.338 150 I HN 0.795 nan 8.210 nan 0.000 0.456 151 R N 3.141 123.629 120.500 -0.020 0.000 2.651 151 R HA 0.593 4.930 4.340 -0.005 0.000 0.278 151 R C -1.291 174.939 176.300 -0.117 0.000 1.010 151 R CA -1.043 54.904 56.100 -0.255 0.000 0.896 151 R CB 1.619 31.467 30.300 -0.753 0.000 1.211 151 R HN 0.475 nan 8.270 nan 0.000 0.456 152 K N 2.418 122.709 120.400 -0.181 0.000 2.227 152 K HA 0.165 4.482 4.320 -0.005 0.000 0.280 152 K C 0.789 177.216 176.600 -0.289 0.000 1.041 152 K CA -0.544 55.554 56.287 -0.314 0.000 0.905 152 K CB 1.649 33.956 32.500 -0.322 0.000 1.068 152 K HN 0.546 nan 8.250 nan 0.000 0.470 153 V N 5.778 125.525 119.914 -0.278 0.000 2.231 153 V HA -0.180 3.938 4.120 -0.005 0.000 0.248 153 V C -0.986 174.971 176.094 -0.229 0.000 1.054 153 V CA 1.702 63.871 62.300 -0.219 0.000 1.015 153 V CB -0.990 30.733 31.823 -0.167 0.000 0.638 153 V HN 0.887 nan 8.190 nan 0.000 0.444 154 P HA 0.024 nan 4.420 nan 0.000 0.259 154 P C 0.871 178.056 177.300 -0.192 0.000 1.307 154 P CA 1.308 64.296 63.100 -0.187 0.000 0.768 154 P CB -0.281 31.319 31.700 -0.167 0.000 1.199 155 G N -0.738 107.927 108.800 -0.226 0.000 2.543 155 G HA2 0.294 4.252 3.960 -0.005 0.000 0.221 155 G HA3 0.294 4.252 3.960 -0.005 0.000 0.221 155 G C 0.198 174.948 174.900 -0.249 0.000 1.902 155 G CA 0.556 45.530 45.100 -0.210 0.000 0.838 155 G HN 0.330 nan 8.290 nan 0.000 0.650 156 Q N -3.141 116.470 119.800 -0.315 0.000 2.725 156 Q HA 0.328 4.665 4.340 -0.005 0.000 0.340 156 Q C -1.593 174.141 176.000 -0.442 0.000 0.715 156 Q CA -0.658 54.894 55.803 -0.418 0.000 0.951 156 Q CB -0.465 28.129 28.738 -0.240 0.000 1.256 156 Q HN 0.136 nan 8.270 nan 0.000 0.495 157 F N 1.244 121.139 119.950 -0.091 0.000 2.898 157 F HA 0.355 4.879 4.527 -0.005 0.000 0.290 157 F C 0.185 176.020 175.800 0.058 0.000 1.195 157 F CA 0.157 58.142 58.000 -0.024 0.000 1.387 157 F CB -0.002 39.040 39.000 0.070 0.000 0.976 157 F HN 0.273 nan 8.300 nan 0.000 0.510 158 T N -2.682 111.888 114.554 0.026 0.000 2.855 158 T HA 0.724 5.071 4.350 -0.005 0.000 0.281 158 T C -0.694 173.967 174.700 -0.066 0.000 1.007 158 T CA -0.546 61.613 62.100 0.099 0.000 1.009 158 T CB 1.880 70.760 68.868 0.021 0.000 0.983 158 T HN -0.110 nan 8.240 nan 0.000 0.455 159 F N 0.902 120.835 119.950 -0.028 0.000 2.577 159 F HA 0.665 5.189 4.527 -0.005 0.000 0.318 159 F C 0.698 176.467 175.800 -0.052 0.000 1.065 159 F CA -0.887 57.098 58.000 -0.024 0.000 0.929 159 F CB 2.418 41.389 39.000 -0.048 0.000 1.237 159 F HN 0.840 nan 8.300 nan 0.000 0.468 160 T N -1.993 112.677 114.554 0.193 0.000 2.807 160 T HA 0.533 4.880 4.350 -0.005 0.000 0.279 160 T C -0.758 174.105 174.700 0.273 0.000 0.993 160 T CA -0.691 61.488 62.100 0.132 0.000 0.970 160 T CB 0.737 69.668 68.868 0.105 0.000 0.950 160 T HN 0.620 nan 8.240 nan 0.000 0.441 161 H N 1.180 120.327 119.070 0.127 0.000 2.508 161 H HA 0.671 5.225 4.556 -0.005 0.000 0.358 161 H C -0.125 175.261 175.328 0.096 0.000 1.212 161 H CA -1.097 55.028 56.048 0.129 0.000 1.356 161 H CB 1.271 31.107 29.762 0.124 0.000 1.525 161 H HN 0.609 nan 8.280 nan 0.000 0.578 162 K N 1.607 122.113 120.400 0.178 0.000 2.579 162 K HA 0.143 4.460 4.320 -0.005 0.000 0.283 162 K C -1.908 174.708 176.600 0.027 0.000 1.069 162 K CA -0.531 55.811 56.287 0.093 0.000 0.977 162 K CB 0.979 33.526 32.500 0.078 0.000 1.334 162 K HN 0.474 nan 8.250 nan 0.000 0.462 163 K N 3.536 123.954 120.400 0.030 0.000 2.156 163 K HA 0.637 4.955 4.320 -0.005 0.000 0.271 163 K C -0.623 176.002 176.600 0.041 0.000 0.995 163 K CA -0.725 55.567 56.287 0.007 0.000 0.890 163 K CB 1.125 33.626 32.500 0.002 0.000 1.073 163 K HN 0.486 nan 8.250 nan 0.000 0.454 164 V N 0.359 120.308 119.914 0.059 0.000 3.040 164 V HA 0.493 4.610 4.120 -0.005 0.000 0.312 164 V C -0.405 175.797 176.094 0.180 0.000 1.115 164 V CA -0.867 61.515 62.300 0.137 0.000 0.998 164 V CB 1.905 33.816 31.823 0.147 0.000 1.042 164 V HN 0.818 nan 8.190 nan 0.000 0.433 165 K N 0.264 120.791 120.400 0.212 0.000 2.455 165 K HA 0.429 4.746 4.320 -0.005 0.000 0.206 165 K C -0.742 175.778 176.600 -0.132 0.000 1.027 165 K CA -0.162 56.161 56.287 0.061 0.000 1.113 165 K CB 0.150 32.642 32.500 -0.014 0.000 0.850 165 K HN 0.897 nan 8.250 nan 0.000 0.503 166 H N -1.004 118.192 119.070 0.210 0.000 2.894 166 H HA 0.187 4.741 4.556 -0.005 0.000 0.368 166 H C -0.057 175.333 175.328 0.103 0.000 1.181 166 H CA -0.763 55.382 56.048 0.162 0.000 1.146 166 H CB 1.577 31.402 29.762 0.104 0.000 1.839 166 H HN -0.148 nan 8.280 nan 0.000 0.557 167 E N 0.073 120.359 120.200 0.143 0.000 2.511 167 E HA 0.019 4.366 4.350 -0.005 0.000 0.196 167 E C -0.289 176.315 176.600 0.006 0.000 1.066 167 E CA 0.410 56.762 56.400 -0.080 0.000 0.871 167 E CB 0.345 30.015 29.700 -0.051 0.000 0.863 167 E HN 0.344 nan 8.360 nan 0.000 0.520 168 Q N -0.378 119.487 119.800 0.108 0.000 2.377 168 Q HA 0.560 4.897 4.340 -0.005 0.000 0.271 168 Q C -1.210 174.891 176.000 0.169 0.000 1.077 168 Q CA -0.959 54.868 55.803 0.040 0.000 0.820 168 Q CB 1.468 30.184 28.738 -0.036 0.000 1.347 168 Q HN 0.086 nan 8.270 nan 0.000 0.444 169 F N -1.233 118.701 119.950 -0.027 0.000 2.668 169 F HA 0.793 5.317 4.527 -0.005 0.000 0.309 169 F C -1.131 174.672 175.800 0.005 0.000 1.117 169 F CA -1.013 56.987 58.000 -0.001 0.000 0.951 169 F CB 1.176 40.191 39.000 0.024 0.000 1.323 169 F HN 0.392 nan 8.300 nan 0.000 0.451 170 S N 1.862 117.664 115.700 0.170 0.000 2.548 170 S HA 0.902 5.369 4.470 -0.005 0.000 0.286 170 S C -1.662 173.093 174.600 0.258 0.000 1.098 170 S CA -0.742 57.534 58.200 0.126 0.000 0.930 170 S CB 1.825 65.075 63.200 0.084 0.000 1.070 170 S HN 0.896 nan 8.310 nan 0.000 0.480 171 L N 2.767 124.121 121.223 0.219 0.000 2.438 171 L HA 0.534 4.871 4.340 -0.005 0.000 0.270 171 L C -0.715 176.167 176.870 0.020 0.000 0.972 171 L CA -0.998 53.913 54.840 0.118 0.000 0.831 171 L CB 1.937 44.032 42.059 0.060 0.000 1.273 171 L HN 0.818 nan 8.230 nan 0.000 0.405 172 L N -0.332 120.844 121.223 -0.077 0.000 2.305 172 L HA 0.541 4.878 4.340 -0.005 0.000 0.281 172 L C 0.176 176.869 176.870 -0.294 0.000 1.085 172 L CA -0.234 54.416 54.840 -0.316 0.000 0.813 172 L CB 1.035 42.843 42.059 -0.420 0.000 1.157 172 L HN 0.472 nan 8.230 nan 0.000 0.436 173 T N 1.194 115.558 114.554 -0.316 0.000 3.591 173 T HA 0.084 4.431 4.350 -0.005 0.000 0.232 173 T C 0.795 175.406 174.700 -0.148 0.000 1.116 173 T CA -0.111 61.862 62.100 -0.212 0.000 1.063 173 T CB -0.739 68.051 68.868 -0.129 0.000 1.227 173 T HN 0.823 nan 8.240 nan 0.000 0.685 174 S N 1.445 117.055 115.700 -0.150 0.000 2.945 174 S HA 0.195 4.662 4.470 -0.005 0.000 0.344 174 S C 1.569 176.139 174.600 -0.051 0.000 1.066 174 S CA -0.157 57.977 58.200 -0.109 0.000 1.721 174 S CB -1.062 62.087 63.200 -0.085 0.000 1.330 174 S HN 0.876 nan 8.310 nan 0.000 0.623 175 G N 2.200 110.969 108.800 -0.051 0.000 2.390 175 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.299 175 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.299 175 G C -0.211 174.696 174.900 0.013 0.000 1.002 175 G CA 0.407 45.495 45.100 -0.020 0.000 0.979 175 G HN 0.791 nan 8.290 nan 0.000 0.513 176 E N -1.395 118.835 120.200 0.050 0.000 2.227 176 E HA 0.674 5.021 4.350 -0.005 0.000 0.268 176 E C 0.447 177.105 176.600 0.097 0.000 0.990 176 E CA -0.640 55.821 56.400 0.101 0.000 0.856 176 E CB 2.333 32.176 29.700 0.237 0.000 1.159 176 E HN 0.616 nan 8.360 nan 0.000 0.401 177 V N -1.854 118.085 119.914 0.041 0.000 3.046 177 V HA 0.981 5.098 4.120 -0.005 0.000 0.316 177 V C 0.301 176.343 176.094 -0.087 0.000 1.104 177 V CA 0.134 62.434 62.300 -0.000 0.000 1.006 177 V CB 1.070 32.881 31.823 -0.020 0.000 1.058 177 V HN 0.958 nan 8.190 nan 0.000 0.440 178 G N 1.503 110.240 108.800 -0.105 0.000 2.342 178 G HA2 0.101 4.058 3.960 -0.005 0.000 0.220 178 G HA3 0.101 4.058 3.960 -0.005 0.000 0.220 178 G C -0.939 173.825 174.900 -0.227 0.000 1.243 178 G CA 0.010 44.989 45.100 -0.202 0.000 1.083 178 G HN 1.377 nan 8.290 nan 0.000 0.500 179 E N -0.719 119.284 120.200 -0.328 0.000 2.210 179 E HA 0.679 5.026 4.350 -0.005 0.000 0.266 179 E C -1.365 174.997 176.600 -0.397 0.000 0.883 179 E CA -0.790 55.471 56.400 -0.232 0.000 0.761 179 E CB 1.128 30.754 29.700 -0.123 0.000 1.156 179 E HN 0.358 nan 8.360 nan 0.000 0.412 180 F N 3.001 122.952 119.950 0.001 0.000 2.458 180 F HA 0.434 4.958 4.527 -0.005 0.000 0.336 180 F C -0.406 175.413 175.800 0.032 0.000 1.114 180 F CA -0.605 57.401 58.000 0.010 0.000 0.987 180 F CB 1.364 40.383 39.000 0.031 0.000 1.130 180 F HN 0.408 nan 8.300 nan 0.000 0.458 181 c N 3.534 122.253 118.600 0.198 0.000 2.417 181 c HA 0.846 5.413 4.570 -0.005 0.000 0.324 181 c C -0.236 173.976 174.090 0.204 0.000 1.240 181 c CA -1.009 55.418 56.329 0.163 0.000 1.632 181 c CB 1.036 43.605 42.510 0.097 0.000 2.241 181 c HN 0.680 nan 8.230 nan 0.000 0.499 182 V N 1.923 121.971 119.914 0.224 0.000 2.876 182 V HA 0.718 4.835 4.120 -0.005 0.000 0.312 182 V C -1.169 175.079 176.094 0.257 0.000 1.085 182 V CA -0.421 62.031 62.300 0.253 0.000 0.945 182 V CB 1.843 33.825 31.823 0.265 0.000 1.017 182 V HN 0.926 nan 8.190 nan 0.000 0.428 183 Q N 1.776 121.752 119.800 0.294 0.000 2.387 183 Q HA 0.831 5.169 4.340 -0.005 0.000 0.273 183 Q C -1.574 174.698 176.000 0.453 0.000 1.089 183 Q CA -0.901 55.111 55.803 0.349 0.000 0.824 183 Q CB 2.855 31.767 28.738 0.289 0.000 1.367 183 Q HN 0.776 nan 8.270 nan 0.000 0.443 184 V N 1.918 122.064 119.914 0.387 0.000 2.588 184 V HA 0.424 4.541 4.120 -0.005 0.000 0.304 184 V C -0.860 175.193 176.094 -0.068 0.000 1.042 184 V CA -0.720 61.683 62.300 0.172 0.000 0.877 184 V CB 1.952 33.819 31.823 0.073 0.000 0.996 184 V HN 0.586 nan 8.190 nan 0.000 0.425 185 K N 7.021 127.142 120.400 -0.464 0.000 2.483 185 K HA 0.544 4.861 4.320 -0.005 0.000 0.256 185 K C -2.766 173.574 176.600 -0.434 0.000 0.961 185 K CA -1.839 53.978 56.287 -0.783 0.000 0.873 185 K CB 2.357 33.804 32.500 -1.756 0.000 1.107 185 K HN 0.417 nan 8.250 nan 0.000 0.432 186 P HA 0.161 nan 4.420 nan 0.000 0.281 186 P C -1.162 175.890 177.300 -0.414 0.000 1.249 186 P CA -0.281 62.580 63.100 -0.398 0.000 0.810 186 P CB 1.546 33.105 31.700 -0.234 0.000 1.008 187 S N 0.168 115.576 115.700 -0.487 0.000 2.615 187 S HA 0.463 4.930 4.470 -0.005 0.000 0.268 187 S C -1.344 173.054 174.600 -0.336 0.000 1.146 187 S CA -0.739 57.249 58.200 -0.354 0.000 0.818 187 S CB 0.887 63.916 63.200 -0.285 0.000 1.111 187 S HN 0.158 nan 8.310 nan 0.000 0.465 188 V N 2.261 122.032 119.914 -0.239 0.000 2.357 188 V HA 0.646 4.763 4.120 -0.005 0.000 0.281 188 V C 1.472 177.526 176.094 -0.066 0.000 1.015 188 V CA -0.181 62.041 62.300 -0.130 0.000 0.827 188 V CB 0.516 32.268 31.823 -0.119 0.000 1.018 188 V HN 1.354 nan 8.190 nan 0.000 0.432 189 A N 4.022 126.810 122.820 -0.053 0.000 2.001 189 A HA -0.252 4.065 4.320 -0.005 0.000 0.224 189 A C 2.158 179.628 177.584 -0.190 0.000 1.203 189 A CA 2.860 54.819 52.037 -0.131 0.000 0.667 189 A CB -0.342 18.554 19.000 -0.172 0.000 0.823 189 A HN 1.129 nan 8.150 nan 0.000 0.473 190 S N -1.883 113.728 115.700 -0.149 0.000 2.535 190 S HA 0.271 4.738 4.470 -0.005 0.000 0.214 190 S C 0.885 175.461 174.600 -0.040 0.000 0.980 190 S CA -0.384 57.732 58.200 -0.139 0.000 0.907 190 S CB 0.161 63.319 63.200 -0.070 0.000 0.790 190 S HN 0.579 nan 8.310 nan 0.000 0.510 191 R N 0.930 121.416 120.500 -0.024 0.000 2.700 191 R HA 0.530 4.867 4.340 -0.005 0.000 0.253 191 R C 0.575 176.847 176.300 -0.047 0.000 1.091 191 R CA 0.192 56.282 56.100 -0.018 0.000 1.104 191 R CB 0.896 31.197 30.300 0.002 0.000 1.202 191 R HN 0.377 nan 8.270 nan 0.000 0.532 192 S N -0.953 114.726 115.700 -0.035 0.000 2.603 192 S HA 0.093 4.560 4.470 -0.005 0.000 0.232 192 S C -0.094 174.483 174.600 -0.039 0.000 1.016 192 S CA -0.592 57.585 58.200 -0.038 0.000 0.976 192 S CB -0.094 63.093 63.200 -0.023 0.000 0.921 192 S HN 0.467 nan 8.310 nan 0.000 0.516 193 N N 4.414 123.085 118.700 -0.047 0.000 2.357 193 N HA 0.080 4.817 4.740 -0.005 0.000 0.257 193 N C 0.021 175.487 175.510 -0.073 0.000 1.250 193 N CA 0.274 53.295 53.050 -0.048 0.000 0.862 193 N CB 0.410 38.840 38.487 -0.095 0.000 1.066 193 N HN 0.564 nan 8.380 nan 0.000 0.468 194 K N 0.432 120.809 120.400 -0.040 0.000 2.126 194 K HA 0.624 4.941 4.320 -0.005 0.000 0.257 194 K C 0.173 176.723 176.600 -0.082 0.000 1.007 194 K CA -0.857 55.395 56.287 -0.058 0.000 0.928 194 K CB 0.950 33.440 32.500 -0.018 0.000 1.013 194 K HN 0.464 nan 8.250 nan 0.000 0.473 195 G N 1.351 110.071 108.800 -0.133 0.000 2.605 195 G HA2 0.604 4.561 3.960 -0.005 0.000 0.296 195 G HA3 0.604 4.561 3.960 -0.005 0.000 0.296 195 G C -1.144 173.643 174.900 -0.187 0.000 1.304 195 G CA -1.152 43.849 45.100 -0.166 0.000 0.941 195 G HN 0.542 nan 8.290 nan 0.000 0.475 196 M N 0.143 119.647 119.600 -0.160 0.000 2.465 196 M HA 0.356 4.833 4.480 -0.005 0.000 0.316 196 M C -1.088 175.123 176.300 -0.147 0.000 1.121 196 M CA -0.498 54.731 55.300 -0.119 0.000 0.934 196 M CB 2.624 35.225 32.600 0.002 0.000 1.692 196 M HN 0.539 nan 8.290 nan 0.000 0.444 197 W N 1.812 123.100 121.300 -0.021 0.000 2.193 197 W HA 0.178 4.836 4.660 -0.004 0.000 0.338 197 W C 0.845 177.363 176.519 -0.001 0.000 1.310 197 W CA 0.123 57.456 57.345 -0.020 0.000 1.243 197 W CB 0.277 29.712 29.460 -0.042 0.000 1.165 197 W HN 0.583 nan 8.180 nan 0.000 0.566 198 S N 2.618 118.479 115.700 0.268 0.000 2.652 198 S HA 0.409 4.876 4.470 -0.005 0.000 0.270 198 S C -0.198 174.513 174.600 0.184 0.000 1.243 198 S CA -1.231 57.072 58.200 0.170 0.000 0.999 198 S CB 0.990 64.269 63.200 0.131 0.000 0.973 198 S HN 0.460 nan 8.310 nan 0.000 0.544 199 K N 0.514 120.991 120.400 0.127 0.000 2.448 199 K HA 0.094 4.411 4.320 -0.005 0.000 0.278 199 K C 0.082 176.762 176.600 0.133 0.000 1.009 199 K CA -0.314 56.041 56.287 0.113 0.000 0.995 199 K CB 0.339 32.889 32.500 0.083 0.000 0.917 199 K HN 0.770 nan 8.250 nan 0.000 0.481 200 E N 1.880 122.162 120.200 0.136 0.000 2.413 200 E HA -0.114 4.233 4.350 -0.005 0.000 0.263 200 E C -1.022 175.659 176.600 0.135 0.000 1.015 200 E CA -0.059 56.436 56.400 0.158 0.000 0.916 200 E CB 0.692 30.493 29.700 0.168 0.000 0.947 200 E HN 0.647 nan 8.360 nan 0.000 0.440 201 E N 2.727 123.016 120.200 0.148 0.000 2.248 201 E HA 0.370 4.717 4.350 -0.005 0.000 0.267 201 E C -1.711 174.969 176.600 0.133 0.000 0.877 201 E CA -0.698 55.777 56.400 0.126 0.000 0.759 201 E CB 1.206 30.982 29.700 0.127 0.000 1.182 201 E HN 0.599 nan 8.360 nan 0.000 0.418 202 c N 3.395 122.060 118.600 0.108 0.000 2.771 202 c HA 0.792 5.359 4.570 -0.005 0.000 0.333 202 c C -0.593 173.557 174.090 0.100 0.000 1.267 202 c CA -0.838 55.556 56.329 0.108 0.000 1.721 202 c CB 0.814 43.369 42.510 0.075 0.000 2.222 202 c HN 0.855 nan 8.230 nan 0.000 0.485 203 I N 0.354 120.991 120.570 0.112 0.000 2.787 203 I HA 0.403 4.570 4.170 -0.005 0.000 0.294 203 I C -0.897 175.282 176.117 0.103 0.000 1.365 203 I CA 0.333 61.693 61.300 0.101 0.000 1.029 203 I CB 1.998 40.066 38.000 0.112 0.000 1.313 203 I HN 0.685 nan 8.210 nan 0.000 0.431 204 S N 6.023 121.765 115.700 0.071 0.000 2.541 204 S HA 0.525 4.992 4.470 -0.005 0.000 0.283 204 S C 0.795 175.439 174.600 0.073 0.000 1.196 204 S CA -0.733 57.498 58.200 0.052 0.000 1.062 204 S CB 1.710 64.923 63.200 0.022 0.000 1.009 204 S HN 0.513 nan 8.310 nan 0.000 0.502 205 L N 1.706 122.976 121.223 0.078 0.000 1.932 205 L HA 0.047 4.384 4.340 -0.005 0.000 0.213 205 L C 1.615 178.513 176.870 0.047 0.000 1.108 205 L CA 0.762 55.654 54.840 0.087 0.000 0.778 205 L CB -0.947 41.178 42.059 0.112 0.000 0.891 205 L HN 0.683 nan 8.230 nan 0.000 0.436 206 T N -2.316 112.255 114.554 0.028 0.000 2.864 206 T HA 0.815 5.162 4.350 -0.005 0.000 0.276 206 T C -0.192 174.513 174.700 0.008 0.000 1.006 206 T CA -0.539 61.571 62.100 0.016 0.000 0.970 206 T CB 1.575 70.449 68.868 0.010 0.000 1.420 206 T HN 0.428 nan 8.240 nan 0.000 0.601 207 R N 0.000 120.503 120.500 0.004 0.000 2.786 207 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 207 R CA 0.000 56.100 56.100 0.001 0.000 0.921 207 R CB 0.000 30.302 30.300 0.004 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535