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 2ntk_1_A DATA FIRST_RESID -3 DATA SEQUENCE RGSHMYLGRI LAVGRNSNGS FVAYRVSSRS FPNRTTSIQE ERVAVVPVEG DATA SEQUENCE HERDVFRNPY IAYNCIRIVG DTAVVSNGSH TDTIADKVAL GMNLRDAIGL DATA SEQUENCE SLLAMDYEKD ELNTPRIAAA INGSEAFIGI VTADGLMVSR VPEETPVYIS DATA SEQUENCE TYEQTEPAAT EFKAGSPEEA AEFILKGGEF AAFTHPVTAA AAFNDGEGWN DATA SEQUENCE LATREM 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.411 176.300 0.185 0.000 0.893 -3 R CA 0.000 56.193 56.100 0.154 0.000 0.921 -3 R CB 0.000 30.359 30.300 0.098 0.000 0.687 -2 G N 0.818 109.691 108.800 0.122 0.000 2.597 -2 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.222 -2 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.222 -2 G C 1.202 176.153 174.900 0.086 0.000 1.135 -2 G CA 1.934 47.093 45.100 0.100 0.000 0.759 -2 G HN 0.584 nan 8.290 nan 0.000 0.595 -1 S N -0.681 115.048 115.700 0.048 0.000 2.515 -1 S HA 0.004 4.473 4.470 -0.002 0.000 0.231 -1 S C 0.855 175.373 174.600 -0.137 0.000 0.987 -1 S CA 0.134 58.298 58.200 -0.059 0.000 0.936 -1 S CB -0.214 62.906 63.200 -0.133 0.000 0.766 -1 S HN 0.510 nan 8.310 nan 0.000 0.528 0 H N 1.390 120.513 119.070 0.089 0.000 2.746 0 H HA 0.338 4.892 4.556 -0.002 0.000 0.269 0 H C 0.151 175.576 175.328 0.161 0.000 1.248 0 H CA -0.333 55.787 56.048 0.120 0.000 1.258 0 H CB 0.623 30.444 29.762 0.099 0.000 1.441 0 H HN 0.309 nan 8.280 nan 0.000 0.508 1 M N 1.853 121.609 119.600 0.260 0.000 2.494 1 M HA -0.019 4.460 4.480 -0.002 0.000 0.232 1 M C -0.103 176.429 176.300 0.387 0.000 1.137 1 M CA -0.128 55.356 55.300 0.307 0.000 1.012 1 M CB -0.702 32.042 32.600 0.241 0.000 1.567 1 M HN 0.346 nan 8.290 nan 0.000 0.486 2 Y N 1.042 121.490 120.300 0.246 0.000 2.425 2 Y HA 0.301 4.850 4.550 -0.002 0.000 0.347 2 Y C 0.331 176.365 175.900 0.223 0.000 0.976 2 Y CA -0.492 57.766 58.100 0.262 0.000 1.190 2 Y CB 0.622 39.237 38.460 0.259 0.000 1.136 2 Y HN 0.013 nan 8.280 nan 0.000 0.517 3 L N 5.666 126.735 121.223 -0.257 0.000 2.585 3 L HA 0.351 4.690 4.340 -0.002 0.000 0.226 3 L C 1.464 178.072 176.870 -0.437 0.000 1.113 3 L CA 0.892 55.549 54.840 -0.306 0.000 0.876 3 L CB -0.547 41.271 42.059 -0.402 0.000 1.072 3 L HN 1.053 nan 8.230 nan 0.000 0.468 4 G N -0.014 108.280 108.800 -0.843 0.000 2.527 4 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.268 4 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.268 4 G C -0.029 174.696 174.900 -0.292 0.000 1.175 4 G CA -0.252 44.512 45.100 -0.561 0.000 0.962 4 G HN 0.201 nan 8.290 nan 0.000 0.560 5 R N 0.274 120.614 120.500 -0.266 0.000 2.390 5 R HA 0.719 5.058 4.340 -0.002 0.000 0.291 5 R C 0.334 176.509 176.300 -0.207 0.000 1.070 5 R CA 0.006 55.983 56.100 -0.206 0.000 1.014 5 R CB 0.355 30.619 30.300 -0.061 0.000 1.007 5 R HN 0.539 nan 8.270 nan 0.000 0.466 6 I N 4.171 124.586 120.570 -0.258 0.000 2.608 6 I HA 0.483 4.652 4.170 -0.002 0.000 0.295 6 I C -0.980 175.107 176.117 -0.050 0.000 1.049 6 I CA -1.398 59.852 61.300 -0.083 0.000 1.063 6 I CB 1.675 39.686 38.000 0.019 0.000 1.248 6 I HN 0.346 nan 8.210 nan 0.000 0.424 7 L N 3.284 124.597 121.223 0.149 0.000 2.409 7 L HA 1.078 5.417 4.340 -0.002 0.000 0.262 7 L C -0.917 176.095 176.870 0.237 0.000 0.992 7 L CA -0.572 54.399 54.840 0.218 0.000 0.817 7 L CB 1.914 44.139 42.059 0.276 0.000 1.350 7 L HN 0.652 nan 8.230 nan 0.000 0.411 8 A N 1.579 124.507 122.820 0.179 0.000 2.435 8 A HA 0.955 5.274 4.320 -0.002 0.000 0.304 8 A C -1.353 176.217 177.584 -0.025 0.000 1.064 8 A CA -0.474 51.665 52.037 0.171 0.000 0.727 8 A CB 2.112 21.206 19.000 0.156 0.000 1.284 8 A HN 1.641 nan 8.150 nan 0.000 0.415 9 V N 0.523 120.335 119.914 -0.170 0.000 3.048 9 V HA 0.912 5.031 4.120 -0.002 0.000 0.303 9 V C -0.027 175.697 176.094 -0.617 0.000 1.214 9 V CA 0.919 62.927 62.300 -0.486 0.000 0.984 9 V CB 1.914 33.594 31.823 -0.239 0.000 1.054 9 V HN 2.582 nan 8.190 nan 0.000 0.430 10 G N 5.287 113.517 108.800 -0.950 0.000 2.350 10 G HA2 0.379 4.338 3.960 -0.002 0.000 0.276 10 G HA3 0.379 4.338 3.960 -0.002 0.000 0.276 10 G C -1.701 172.893 174.900 -0.509 0.000 1.313 10 G CA -0.684 44.082 45.100 -0.556 0.000 0.903 10 G HN 0.896 nan 8.290 nan 0.000 0.490 11 R N 0.067 120.501 120.500 -0.110 0.000 2.771 11 R HA 0.675 5.013 4.340 -0.002 0.000 0.274 11 R C -0.600 175.815 176.300 0.192 0.000 0.987 11 R CA -0.909 55.215 56.100 0.039 0.000 0.908 11 R CB 2.130 32.416 30.300 -0.025 0.000 1.213 11 R HN 0.851 nan 8.270 nan 0.000 0.468 12 N N -1.441 117.399 118.700 0.233 0.000 3.102 12 N HA 0.108 4.847 4.740 -0.002 0.000 0.299 12 N C 0.327 175.924 175.510 0.143 0.000 1.482 12 N CA -0.798 52.377 53.050 0.207 0.000 0.785 12 N CB 0.383 39.024 38.487 0.257 0.000 1.680 12 N HN 0.409 nan 8.380 nan 0.000 0.594 13 S N -1.140 114.627 115.700 0.112 0.000 2.440 13 S HA -0.122 4.347 4.470 -0.002 0.000 0.238 13 S C 0.686 175.347 174.600 0.100 0.000 1.010 13 S CA 0.763 59.012 58.200 0.081 0.000 0.972 13 S CB -0.670 62.564 63.200 0.056 0.000 0.774 13 S HN 0.576 nan 8.310 nan 0.000 0.501 14 N N 1.634 120.436 118.700 0.170 0.000 2.405 14 N HA 0.324 5.063 4.740 -0.002 0.000 0.175 14 N C 0.976 176.677 175.510 0.318 0.000 1.051 14 N CA 0.915 54.107 53.050 0.238 0.000 0.899 14 N CB 0.682 39.322 38.487 0.255 0.000 1.000 14 N HN 0.646 nan 8.380 nan 0.000 0.451 15 G N -0.141 108.778 108.800 0.199 0.000 2.350 15 G HA2 0.125 4.084 3.960 -0.002 0.000 0.276 15 G HA3 0.125 4.084 3.960 -0.002 0.000 0.276 15 G C -1.520 173.208 174.900 -0.288 0.000 1.313 15 G CA -0.288 44.734 45.100 -0.129 0.000 0.903 15 G HN 0.189 nan 8.290 nan 0.000 0.490 16 S N -0.874 114.499 115.700 -0.545 0.000 2.638 16 S HA 0.959 5.428 4.470 -0.002 0.000 0.298 16 S C -0.529 173.869 174.600 -0.338 0.000 1.111 16 S CA 0.036 58.028 58.200 -0.347 0.000 1.027 16 S CB 1.806 64.861 63.200 -0.241 0.000 1.064 16 S HN 2.107 nan 8.310 nan 0.000 0.525 17 F N -1.236 118.670 119.950 -0.073 0.000 2.817 17 F HA 0.774 5.300 4.527 -0.001 0.000 0.317 17 F C -1.635 174.208 175.800 0.071 0.000 1.168 17 F CA -1.305 56.768 58.000 0.122 0.000 0.911 17 F CB 0.981 40.040 39.000 0.097 0.000 1.337 17 F HN 0.696 nan 8.300 nan 0.000 0.464 18 V N -0.783 119.262 119.914 0.219 0.000 2.841 18 V HA 1.023 5.142 4.120 -0.002 0.000 0.310 18 V C -0.979 175.279 176.094 0.272 0.000 1.090 18 V CA -0.566 61.768 62.300 0.056 0.000 0.930 18 V CB 0.813 32.583 31.823 -0.088 0.000 1.014 18 V HN 1.841 nan 8.190 nan 0.000 0.425 19 A N 3.217 126.169 122.820 0.220 0.000 2.475 19 A HA 0.927 5.246 4.320 -0.002 0.000 0.301 19 A C -1.808 175.919 177.584 0.238 0.000 1.059 19 A CA -0.698 51.476 52.037 0.229 0.000 0.710 19 A CB 2.008 21.127 19.000 0.199 0.000 1.288 19 A HN 1.624 nan 8.150 nan 0.000 0.408 20 Y N 0.877 121.224 120.300 0.077 0.000 2.492 20 Y HA 0.724 5.272 4.550 -0.002 0.000 0.346 20 Y C -0.358 175.578 175.900 0.061 0.000 0.997 20 Y CA -0.658 57.481 58.100 0.064 0.000 1.025 20 Y CB 1.757 40.255 38.460 0.063 0.000 1.263 20 Y HN 0.844 nan 8.280 nan 0.000 0.454 21 R N 4.788 124.922 120.500 -0.610 0.000 2.564 21 R HA 0.695 5.034 4.340 -0.002 0.000 0.284 21 R C -2.295 173.704 176.300 -0.503 0.000 1.031 21 R CA -0.695 55.179 56.100 -0.376 0.000 0.904 21 R CB 1.669 31.863 30.300 -0.176 0.000 1.199 21 R HN 0.567 nan 8.270 nan 0.000 0.443 22 V N 3.397 123.183 119.914 -0.214 0.000 2.383 22 V HA 0.355 4.474 4.120 -0.002 0.000 0.275 22 V C -0.299 175.821 176.094 0.044 0.000 1.036 22 V CA -0.227 62.038 62.300 -0.060 0.000 0.889 22 V CB 1.537 33.417 31.823 0.095 0.000 0.985 22 V HN 0.772 nan 8.190 nan 0.000 0.459 23 S N 3.393 119.147 115.700 0.090 0.000 2.482 23 S HA 0.772 5.241 4.470 -0.002 0.000 0.303 23 S C -0.386 174.427 174.600 0.355 0.000 1.091 23 S CA -0.534 57.808 58.200 0.237 0.000 1.057 23 S CB 1.771 65.098 63.200 0.212 0.000 1.031 23 S HN 0.784 nan 8.310 nan 0.000 0.485 24 S N 1.153 117.098 115.700 0.407 0.000 2.535 24 S HA 0.478 4.947 4.470 -0.002 0.000 0.272 24 S C 0.023 174.695 174.600 0.119 0.000 1.149 24 S CA -0.685 57.724 58.200 0.349 0.000 0.888 24 S CB 1.181 64.557 63.200 0.292 0.000 1.110 24 S HN 0.709 nan 8.310 nan 0.000 0.463 25 R N 1.087 121.548 120.500 -0.066 0.000 2.121 25 R HA 0.129 4.468 4.340 -0.002 0.000 0.206 25 R C 2.023 178.227 176.300 -0.160 0.000 1.094 25 R CA 1.119 57.031 56.100 -0.314 0.000 1.055 25 R CB -0.330 29.613 30.300 -0.596 0.000 0.964 25 R HN 0.699 nan 8.270 nan 0.000 0.473 26 S N -0.341 115.295 115.700 -0.106 0.000 2.528 26 S HA 0.113 4.582 4.470 -0.002 0.000 0.219 26 S C 0.448 174.720 174.600 -0.548 0.000 0.985 26 S CA 0.215 58.243 58.200 -0.285 0.000 0.914 26 S CB 0.209 63.246 63.200 -0.271 0.000 0.776 26 S HN 0.134 nan 8.310 nan 0.000 0.526 27 F N 2.022 121.994 119.950 0.037 0.000 2.593 27 F HA 0.423 4.949 4.527 -0.002 0.000 0.336 27 F C -2.120 173.694 175.800 0.023 0.000 1.491 27 F CA -1.839 56.180 58.000 0.031 0.000 1.114 27 F CB 1.835 40.878 39.000 0.072 0.000 1.468 27 F HN 0.038 nan 8.300 nan 0.000 0.579 28 P HA -0.035 nan 4.420 nan 0.000 0.236 28 P C -0.280 177.033 177.300 0.022 0.000 1.177 28 P CA 0.745 63.887 63.100 0.070 0.000 0.773 28 P CB 0.119 31.843 31.700 0.041 0.000 0.878 29 N N 0.763 119.431 118.700 -0.053 0.000 3.259 29 N HA 0.156 4.895 4.740 -0.002 0.000 0.308 29 N C 0.074 175.562 175.510 -0.036 0.000 1.334 29 N CA -0.167 52.793 53.050 -0.151 0.000 1.202 29 N CB -0.047 38.068 38.487 -0.621 0.000 1.485 29 N HN 0.107 nan 8.380 nan 0.000 0.549 30 R N -0.404 120.112 120.500 0.026 0.000 2.808 30 R HA 0.560 4.899 4.340 -0.002 0.000 0.272 30 R C -0.707 175.614 176.300 0.037 0.000 0.995 30 R CA -0.695 55.428 56.100 0.038 0.000 0.917 30 R CB 2.243 32.573 30.300 0.051 0.000 1.217 30 R HN 0.045 nan 8.270 nan 0.000 0.471 31 T N -0.296 114.271 114.554 0.022 0.000 2.812 31 T HA 0.471 4.820 4.350 -0.002 0.000 0.294 31 T C -1.140 173.563 174.700 0.006 0.000 1.159 31 T CA -0.515 61.599 62.100 0.024 0.000 1.008 31 T CB 1.728 70.612 68.868 0.027 0.000 1.289 31 T HN 0.662 nan 8.240 nan 0.000 0.514 32 T N 0.170 114.734 114.554 0.017 0.000 2.859 32 T HA 0.714 5.062 4.350 -0.002 0.000 0.281 32 T C -0.413 174.288 174.700 0.002 0.000 1.005 32 T CA -0.784 61.321 62.100 0.007 0.000 1.025 32 T CB 1.442 70.335 68.868 0.042 0.000 0.977 32 T HN 0.529 nan 8.240 nan 0.000 0.458 33 S N 1.972 117.663 115.700 -0.015 0.000 2.594 33 S HA 0.590 5.059 4.470 -0.002 0.000 0.296 33 S C -0.595 173.999 174.600 -0.009 0.000 1.124 33 S CA -0.946 57.248 58.200 -0.010 0.000 1.011 33 S CB 0.281 63.470 63.200 -0.019 0.000 1.016 33 S HN 0.690 nan 8.310 nan 0.000 0.485 34 I N 4.807 125.379 120.570 0.004 0.000 2.342 34 I HA 0.385 4.554 4.170 -0.002 0.000 0.291 34 I C 0.303 176.422 176.117 0.004 0.000 1.010 34 I CA -0.385 60.920 61.300 0.008 0.000 1.308 34 I CB 1.074 39.088 38.000 0.023 0.000 1.400 34 I HN 0.563 nan 8.210 nan 0.000 0.488 35 Q N 3.924 123.723 119.800 -0.002 0.000 2.892 35 Q HA 0.312 4.651 4.340 -0.002 0.000 0.307 35 Q C -0.761 175.239 176.000 0.001 0.000 1.039 35 Q CA -0.944 54.858 55.803 -0.003 0.000 0.792 35 Q CB 0.996 29.726 28.738 -0.012 0.000 1.504 35 Q HN 0.502 nan 8.270 nan 0.000 0.487 36 E N 1.758 121.959 120.200 0.001 0.000 2.491 36 E HA -0.102 4.247 4.350 -0.002 0.000 0.250 36 E C -0.453 176.147 176.600 -0.000 0.000 1.061 36 E CA 0.391 56.794 56.400 0.005 0.000 0.942 36 E CB 0.119 29.821 29.700 0.004 0.000 0.957 36 E HN 0.333 nan 8.360 nan 0.000 0.480 37 E N 1.613 121.818 120.200 0.009 0.000 2.722 37 E HA -0.270 4.079 4.350 -0.002 0.000 0.265 37 E C -0.449 176.135 176.600 -0.027 0.000 1.081 37 E CA 1.423 57.822 56.400 -0.000 0.000 0.781 37 E CB -1.583 28.114 29.700 -0.004 0.000 1.372 37 E HN 0.793 nan 8.360 nan 0.000 0.423 38 R N -2.616 117.870 120.500 -0.023 0.000 2.690 38 R HA 0.661 5.000 4.340 -0.002 0.000 0.269 38 R C -1.149 175.131 176.300 -0.033 0.000 1.037 38 R CA -0.955 55.119 56.100 -0.043 0.000 0.877 38 R CB 1.414 31.683 30.300 -0.051 0.000 1.255 38 R HN -0.097 nan 8.270 nan 0.000 0.467 39 V N 0.823 120.708 119.914 -0.048 0.000 2.531 39 V HA 0.774 4.893 4.120 -0.002 0.000 0.301 39 V C -0.412 175.636 176.094 -0.076 0.000 1.034 39 V CA -0.558 61.718 62.300 -0.040 0.000 0.865 39 V CB 1.478 33.292 31.823 -0.014 0.000 0.995 39 V HN 0.973 nan 8.190 nan 0.000 0.424 40 A N 4.149 126.919 122.820 -0.084 0.000 2.340 40 A HA 0.878 5.197 4.320 -0.002 0.000 0.331 40 A C -0.724 176.749 177.584 -0.185 0.000 1.140 40 A CA -0.623 51.327 52.037 -0.145 0.000 0.801 40 A CB 1.714 20.643 19.000 -0.119 0.000 1.234 40 A HN 0.656 nan 8.150 nan 0.000 0.469 41 V N 2.722 122.417 119.914 -0.365 0.000 2.364 41 V HA 0.519 4.638 4.120 -0.002 0.000 0.272 41 V C 0.004 175.905 176.094 -0.321 0.000 1.036 41 V CA -0.056 62.021 62.300 -0.372 0.000 0.880 41 V CB 0.731 32.138 31.823 -0.693 0.000 0.991 41 V HN 1.017 nan 8.190 nan 0.000 0.460 42 V N 3.878 123.695 119.914 -0.161 0.000 3.130 42 V HA 0.765 4.884 4.120 -0.002 0.000 0.310 42 V C -2.984 173.086 176.094 -0.039 0.000 1.158 42 V CA -2.929 59.307 62.300 -0.107 0.000 1.029 42 V CB 2.245 34.024 31.823 -0.074 0.000 1.057 42 V HN 0.582 nan 8.190 nan 0.000 0.436 43 P HA 0.327 nan 4.420 nan 0.000 0.272 43 P C -0.118 177.228 177.300 0.076 0.000 1.223 43 P CA -0.082 63.052 63.100 0.057 0.000 0.784 43 P CB 0.767 32.525 31.700 0.097 0.000 0.923 44 V N -0.518 119.463 119.914 0.112 0.000 3.133 44 V HA 0.239 4.358 4.120 -0.002 0.000 0.305 44 V C 0.499 176.686 176.094 0.154 0.000 1.084 44 V CA -0.792 61.580 62.300 0.120 0.000 1.089 44 V CB 0.135 32.036 31.823 0.130 0.000 1.073 44 V HN 0.565 nan 8.190 nan 0.000 0.477 45 E N 1.420 121.681 120.200 0.101 0.000 2.608 45 E HA 0.263 4.612 4.350 -0.002 0.000 0.259 45 E C 1.188 177.817 176.600 0.049 0.000 0.951 45 E CA 1.031 57.471 56.400 0.068 0.000 0.945 45 E CB -0.141 29.585 29.700 0.043 0.000 0.916 45 E HN 1.650 nan 8.360 nan 0.000 0.477 46 G N 4.443 113.234 108.800 -0.014 0.000 2.175 46 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.244 46 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.244 46 G C 0.447 175.142 174.900 -0.341 0.000 0.982 46 G CA 0.286 45.289 45.100 -0.160 0.000 0.641 46 G HN 0.745 nan 8.290 nan 0.000 0.527 47 H N -0.231 118.877 119.070 0.063 0.000 2.767 47 H HA 0.232 4.787 4.556 -0.002 0.000 0.260 47 H C 1.775 177.158 175.328 0.091 0.000 1.172 47 H CA 0.504 56.602 56.048 0.082 0.000 1.048 47 H CB 0.644 30.459 29.762 0.088 0.000 1.697 47 H HN 0.443 nan 8.280 nan 0.000 0.606 48 E N 1.231 121.522 120.200 0.151 0.000 2.147 48 E HA -0.155 4.194 4.350 -0.002 0.000 0.199 48 E C 1.890 178.597 176.600 0.179 0.000 1.005 48 E CA 0.939 57.418 56.400 0.131 0.000 0.810 48 E CB -0.051 29.718 29.700 0.115 0.000 0.736 48 E HN 0.299 nan 8.360 nan 0.000 0.460 49 R N 0.763 121.404 120.500 0.235 0.000 2.328 49 R HA -0.091 4.247 4.340 -0.002 0.000 0.207 49 R C 0.884 177.378 176.300 0.323 0.000 1.056 49 R CA 0.819 57.140 56.100 0.368 0.000 1.016 49 R CB -0.106 30.342 30.300 0.248 0.000 0.872 49 R HN 0.246 nan 8.270 nan 0.000 0.471 50 D N 0.376 120.915 120.400 0.232 0.000 2.218 50 D HA -0.123 4.516 4.640 -0.002 0.000 0.204 50 D C 1.952 178.293 176.300 0.069 0.000 0.976 50 D CA 1.195 55.331 54.000 0.227 0.000 0.853 50 D CB -0.043 40.930 40.800 0.289 0.000 0.939 50 D HN 0.194 nan 8.370 nan 0.000 0.481 51 V N -1.584 118.283 119.914 -0.079 0.000 2.720 51 V HA -0.167 3.952 4.120 -0.002 0.000 0.256 51 V C 1.815 177.690 176.094 -0.365 0.000 1.082 51 V CA 1.233 63.357 62.300 -0.293 0.000 1.101 51 V CB -1.178 30.375 31.823 -0.450 0.000 0.693 51 V HN -0.015 nan 8.190 nan 0.000 0.479 52 F N 0.323 120.277 119.950 0.006 0.000 2.789 52 F HA 0.338 4.864 4.527 -0.002 0.000 0.300 52 F C 2.498 178.306 175.800 0.013 0.000 1.132 52 F CA 0.392 58.393 58.000 0.001 0.000 1.404 52 F CB -0.120 38.887 39.000 0.013 0.000 1.114 52 F HN 0.021 nan 8.300 nan 0.000 0.584 53 R N -0.606 119.997 120.500 0.172 0.000 2.156 53 R HA 0.095 4.433 4.340 -0.002 0.000 0.207 53 R C 0.297 176.656 176.300 0.098 0.000 1.040 53 R CA 0.465 56.667 56.100 0.169 0.000 1.013 53 R CB 0.132 30.588 30.300 0.259 0.000 0.931 53 R HN -0.001 nan 8.270 nan 0.000 0.465 54 N N 0.119 118.798 118.700 -0.034 0.000 2.454 54 N HA 0.116 4.855 4.740 -0.002 0.000 0.291 54 N C -2.455 172.886 175.510 -0.281 0.000 1.079 54 N CA -1.589 51.363 53.050 -0.164 0.000 0.893 54 N CB 2.294 40.597 38.487 -0.307 0.000 1.512 54 N HN -0.190 nan 8.380 nan 0.000 0.497 55 P HA 0.050 nan 4.420 nan 0.000 0.245 55 P C 0.005 177.053 177.300 -0.420 0.000 1.212 55 P CA 0.662 63.486 63.100 -0.459 0.000 0.774 55 P CB -0.105 31.258 31.700 -0.561 0.000 0.999 56 Y N -0.218 120.042 120.300 -0.067 0.000 2.531 56 Y HA 0.286 4.835 4.550 -0.002 0.000 0.249 56 Y C 2.166 178.099 175.900 0.055 0.000 1.168 56 Y CA -0.580 57.508 58.100 -0.021 0.000 1.226 56 Y CB -0.083 38.359 38.460 -0.029 0.000 1.177 56 Y HN -0.111 nan 8.280 nan 0.000 0.527 57 I N -2.517 118.089 120.570 0.060 0.000 3.783 57 I HA 0.478 4.647 4.170 -0.002 0.000 0.310 57 I C 0.731 176.874 176.117 0.042 0.000 1.274 57 I CA -0.137 61.188 61.300 0.042 0.000 1.294 57 I CB 0.337 38.144 38.000 -0.322 0.000 1.051 57 I HN -0.031 nan 8.210 nan 0.000 0.435 58 A N 1.433 124.272 122.820 0.032 0.000 2.330 58 A HA 0.795 5.113 4.320 -0.002 0.000 0.313 58 A C -1.058 176.497 177.584 -0.048 0.000 1.124 58 A CA -0.368 51.573 52.037 -0.160 0.000 0.774 58 A CB 0.667 19.581 19.000 -0.143 0.000 1.198 58 A HN 0.500 nan 8.150 nan 0.000 0.465 59 Y N -0.441 119.820 120.300 -0.064 0.000 2.810 59 Y HA 0.453 5.002 4.550 -0.002 0.000 0.355 59 Y C -1.096 174.737 175.900 -0.111 0.000 1.211 59 Y CA -1.681 56.367 58.100 -0.086 0.000 1.112 59 Y CB 0.403 38.810 38.460 -0.087 0.000 1.383 59 Y HN 0.428 nan 8.280 nan 0.000 0.458 60 N N 0.966 119.689 118.700 0.038 0.000 2.458 60 N HA 0.256 4.995 4.740 -0.002 0.000 0.270 60 N C 0.481 175.993 175.510 0.004 0.000 1.102 60 N CA 0.187 53.209 53.050 -0.046 0.000 0.967 60 N CB 1.486 39.937 38.487 -0.060 0.000 1.078 60 N HN 0.952 nan 8.380 nan 0.000 0.471 61 C N 1.368 120.599 119.300 -0.114 0.000 2.735 61 C HA 0.490 4.949 4.460 -0.002 0.000 0.271 61 C C 0.737 175.540 174.990 -0.313 0.000 1.281 61 C CA -0.426 58.409 59.018 -0.305 0.000 1.719 61 C CB -0.838 26.540 27.740 -0.602 0.000 2.024 61 C HN 0.566 nan 8.230 nan 0.000 0.566 62 I N 1.103 121.561 120.570 -0.187 0.000 2.656 62 I HA 0.522 4.691 4.170 -0.002 0.000 0.292 62 I C -0.938 175.094 176.117 -0.141 0.000 1.144 62 I CA -0.452 60.751 61.300 -0.162 0.000 1.038 62 I CB 1.676 39.613 38.000 -0.106 0.000 1.244 62 I HN 0.034 nan 8.210 nan 0.000 0.420 63 R N 5.808 126.207 120.500 -0.168 0.000 2.574 63 R HA 0.591 4.930 4.340 -0.002 0.000 0.288 63 R C -1.404 174.777 176.300 -0.199 0.000 1.004 63 R CA -0.865 55.147 56.100 -0.148 0.000 0.895 63 R CB 2.758 32.981 30.300 -0.129 0.000 1.191 63 R HN 0.422 nan 8.270 nan 0.000 0.444 64 I N 4.229 124.700 120.570 -0.166 0.000 2.362 64 I HA 0.283 4.452 4.170 -0.002 0.000 0.289 64 I C 0.256 176.305 176.117 -0.114 0.000 0.994 64 I CA -0.856 60.319 61.300 -0.209 0.000 1.158 64 I CB 1.620 39.537 38.000 -0.138 0.000 1.315 64 I HN 0.243 nan 8.210 nan 0.000 0.451 65 V N 3.518 123.363 119.914 -0.114 0.000 2.325 65 V HA 0.878 4.996 4.120 -0.002 0.000 0.280 65 V C 0.642 176.733 176.094 -0.005 0.000 1.016 65 V CA -0.038 62.233 62.300 -0.049 0.000 0.818 65 V CB 0.430 32.220 31.823 -0.055 0.000 1.019 65 V HN 1.058 nan 8.190 nan 0.000 0.434 66 G N 5.158 113.979 108.800 0.035 0.000 2.629 66 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.313 66 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.313 66 G C 0.615 175.611 174.900 0.159 0.000 1.217 66 G CA 0.910 46.055 45.100 0.076 0.000 0.994 66 G HN 1.278 nan 8.290 nan 0.000 0.549 67 D N 0.758 121.255 120.400 0.162 0.000 2.340 67 D HA 0.150 4.788 4.640 -0.002 0.000 0.220 67 D C 0.880 177.410 176.300 0.383 0.000 1.039 67 D CA 1.272 55.438 54.000 0.277 0.000 0.866 67 D CB -0.277 40.617 40.800 0.156 0.000 0.913 67 D HN 0.417 nan 8.370 nan 0.000 0.523 68 T N 0.652 115.288 114.554 0.137 0.000 2.824 68 T HA 0.624 4.973 4.350 -0.002 0.000 0.280 68 T C -0.353 174.119 174.700 -0.381 0.000 0.995 68 T CA -0.617 61.468 62.100 -0.025 0.000 1.009 68 T CB 1.817 70.662 68.868 -0.039 0.000 0.955 68 T HN 0.230 nan 8.240 nan 0.000 0.452 69 A N 2.918 125.357 122.820 -0.634 0.000 2.318 69 A HA 0.750 5.069 4.320 -0.002 0.000 0.324 69 A C -0.527 176.786 177.584 -0.451 0.000 1.170 69 A CA -0.608 50.894 52.037 -0.891 0.000 0.810 69 A CB 0.731 18.709 19.000 -1.703 0.000 1.198 69 A HN 0.676 nan 8.150 nan 0.000 0.484 70 V N 2.598 122.309 119.914 -0.339 0.000 2.555 70 V HA 0.671 4.790 4.120 -0.002 0.000 0.302 70 V C -0.394 175.574 176.094 -0.210 0.000 1.038 70 V CA -0.576 61.592 62.300 -0.220 0.000 0.887 70 V CB 1.500 33.220 31.823 -0.171 0.000 0.991 70 V HN 0.836 nan 8.190 nan 0.000 0.434 71 V N 4.190 124.003 119.914 -0.169 0.000 2.841 71 V HA 0.976 5.095 4.120 -0.002 0.000 0.310 71 V C -0.489 175.503 176.094 -0.170 0.000 1.090 71 V CA 0.435 62.635 62.300 -0.168 0.000 0.930 71 V CB 2.303 34.078 31.823 -0.081 0.000 1.014 71 V HN 1.244 nan 8.190 nan 0.000 0.425 72 S N 4.012 119.529 115.700 -0.305 0.000 2.615 72 S HA 0.376 4.844 4.470 -0.002 0.000 0.268 72 S C -0.280 174.030 174.600 -0.484 0.000 1.146 72 S CA -0.149 57.865 58.200 -0.311 0.000 0.818 72 S CB 1.611 64.512 63.200 -0.498 0.000 1.111 72 S HN 1.119 nan 8.310 nan 0.000 0.465 73 N N 0.788 119.332 118.700 -0.260 0.000 2.313 73 N HA 0.329 5.068 4.740 -0.002 0.000 0.207 73 N C 0.461 175.436 175.510 -0.891 0.000 1.141 73 N CA 0.433 53.321 53.050 -0.271 0.000 0.830 73 N CB 0.380 38.900 38.487 0.055 0.000 1.008 73 N HN 0.992 nan 8.380 nan 0.000 0.481 74 G N -0.636 107.557 108.800 -1.011 0.000 2.634 74 G HA2 0.267 4.226 3.960 -0.002 0.000 0.309 74 G HA3 0.267 4.226 3.960 -0.002 0.000 0.309 74 G C 0.077 174.661 174.900 -0.527 0.000 1.299 74 G CA -0.062 44.522 45.100 -0.861 0.000 0.798 74 G HN 0.098 nan 8.290 nan 0.000 0.490 75 S N -0.205 115.420 115.700 -0.124 0.000 2.547 75 S HA -0.116 4.352 4.470 -0.002 0.000 0.235 75 S C 1.701 176.263 174.600 -0.063 0.000 0.980 75 S CA 1.614 59.794 58.200 -0.033 0.000 0.941 75 S CB -0.623 62.604 63.200 0.045 0.000 0.763 75 S HN 0.806 nan 8.310 nan 0.000 0.532 76 H N 0.343 119.359 119.070 -0.089 0.000 2.561 76 H HA 0.083 4.638 4.556 -0.002 0.000 0.278 76 H C 1.335 176.612 175.328 -0.084 0.000 1.014 76 H CA 1.139 57.138 56.048 -0.083 0.000 1.211 76 H CB -1.364 28.342 29.762 -0.093 0.000 1.365 76 H HN 0.342 nan 8.280 nan 0.000 0.594 77 T N 1.380 115.717 114.554 -0.362 0.000 2.746 77 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 77 T C 1.430 176.048 174.700 -0.137 0.000 1.039 77 T CA 1.576 63.519 62.100 -0.261 0.000 1.142 77 T CB -0.058 68.656 68.868 -0.257 0.000 0.866 77 T HN 0.454 nan 8.240 nan 0.000 0.444 78 D N 0.793 121.133 120.400 -0.101 0.000 2.149 78 D HA -0.030 4.609 4.640 -0.002 0.000 0.201 78 D C 2.312 178.585 176.300 -0.045 0.000 0.972 78 D CA 1.078 55.039 54.000 -0.064 0.000 0.835 78 D CB -0.454 40.319 40.800 -0.046 0.000 0.966 78 D HN 0.333 nan 8.370 nan 0.000 0.476 79 T N 1.561 116.098 114.554 -0.028 0.000 2.684 79 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 79 T C 2.279 176.965 174.700 -0.024 0.000 1.036 79 T CA 0.742 62.834 62.100 -0.014 0.000 1.148 79 T CB -0.141 68.734 68.868 0.013 0.000 0.863 79 T HN 0.155 nan 8.240 nan 0.000 0.436 80 I N 1.256 121.810 120.570 -0.027 0.000 2.193 80 I HA -0.098 4.070 4.170 -0.002 0.000 0.240 80 I C 3.002 179.087 176.117 -0.054 0.000 1.084 80 I CA 1.014 62.292 61.300 -0.038 0.000 1.365 80 I CB -0.558 37.421 38.000 -0.035 0.000 1.064 80 I HN 0.179 nan 8.210 nan 0.000 0.410 81 A N 0.668 123.448 122.820 -0.067 0.000 1.908 81 A HA -0.262 4.057 4.320 -0.002 0.000 0.218 81 A C 1.931 179.483 177.584 -0.054 0.000 1.181 81 A CA 2.232 54.226 52.037 -0.072 0.000 0.627 81 A CB -0.666 18.282 19.000 -0.087 0.000 0.818 81 A HN 0.356 nan 8.150 nan 0.000 0.445 82 D N -0.200 120.172 120.400 -0.046 0.000 2.117 82 D HA -0.117 4.522 4.640 -0.002 0.000 0.197 82 D C 1.917 178.197 176.300 -0.033 0.000 0.987 82 D CA 1.121 55.099 54.000 -0.036 0.000 0.829 82 D CB -0.149 40.633 40.800 -0.030 0.000 0.961 82 D HN 0.221 nan 8.370 nan 0.000 0.460 83 K N 0.505 120.883 120.400 -0.036 0.000 2.057 83 K HA -0.030 4.289 4.320 -0.002 0.000 0.206 83 K C 2.246 178.823 176.600 -0.038 0.000 1.050 83 K CA 0.253 56.518 56.287 -0.037 0.000 0.935 83 K CB -0.678 31.798 32.500 -0.041 0.000 0.715 83 K HN 0.111 nan 8.250 nan 0.000 0.439 84 V N 1.595 121.484 119.914 -0.042 0.000 2.343 84 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 84 V C 2.462 178.539 176.094 -0.029 0.000 1.051 84 V CA 1.943 64.220 62.300 -0.039 0.000 1.036 84 V CB -0.801 30.995 31.823 -0.045 0.000 0.654 84 V HN 0.274 nan 8.190 nan 0.000 0.451 85 A N -0.354 122.448 122.820 -0.030 0.000 1.933 85 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 85 A C 2.042 179.616 177.584 -0.018 0.000 1.175 85 A CA 1.570 53.594 52.037 -0.022 0.000 0.628 85 A CB -0.474 18.511 19.000 -0.024 0.000 0.814 85 A HN 0.537 nan 8.150 nan 0.000 0.444 86 L N -0.839 120.372 121.223 -0.021 0.000 2.612 86 L HA 0.270 4.609 4.340 -0.002 0.000 0.230 86 L C 0.963 177.821 176.870 -0.019 0.000 1.140 86 L CA 0.363 55.193 54.840 -0.018 0.000 0.896 86 L CB -0.457 41.590 42.059 -0.020 0.000 1.065 86 L HN 0.560 nan 8.230 nan 0.000 0.447 87 G N 1.477 110.264 108.800 -0.020 0.000 2.897 87 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.436 87 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.436 87 G C -0.849 174.034 174.900 -0.028 0.000 1.079 87 G CA -0.271 44.816 45.100 -0.020 0.000 1.090 87 G HN 0.145 nan 8.290 nan 0.000 0.480 88 M N 1.832 121.411 119.600 -0.035 0.000 2.323 88 M HA 0.335 4.814 4.480 -0.002 0.000 0.278 88 M C -0.049 176.216 176.300 -0.059 0.000 1.069 88 M CA -0.779 54.492 55.300 -0.048 0.000 0.950 88 M CB 1.114 33.682 32.600 -0.053 0.000 1.879 88 M HN 0.871 nan 8.290 nan 0.000 0.491 89 N N 3.836 122.492 118.700 -0.073 0.000 2.344 89 N HA 0.127 4.866 4.740 -0.002 0.000 0.236 89 N C 0.487 175.911 175.510 -0.143 0.000 1.279 89 N CA -0.373 52.621 53.050 -0.093 0.000 0.882 89 N CB 0.604 39.026 38.487 -0.109 0.000 1.110 89 N HN 0.774 nan 8.380 nan 0.000 0.436 90 L N -0.603 120.531 121.223 -0.149 0.000 2.012 90 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 90 L C 2.794 179.446 176.870 -0.363 0.000 1.073 90 L CA 1.441 56.180 54.840 -0.169 0.000 0.748 90 L CB -0.548 41.516 42.059 0.008 0.000 0.891 90 L HN 0.702 nan 8.230 nan 0.000 0.431 91 R N 0.317 120.351 120.500 -0.777 0.000 2.083 91 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 91 R C 1.884 177.961 176.300 -0.370 0.000 1.137 91 R CA 2.094 57.684 56.100 -0.849 0.000 0.951 91 R CB -0.151 29.496 30.300 -1.088 0.000 0.851 91 R HN 0.346 nan 8.270 nan 0.000 0.434 92 D N -0.033 120.201 120.400 -0.276 0.000 2.183 92 D HA -0.067 4.572 4.640 -0.002 0.000 0.203 92 D C 1.685 177.911 176.300 -0.124 0.000 0.969 92 D CA 1.247 55.149 54.000 -0.164 0.000 0.842 92 D CB -0.183 40.540 40.800 -0.128 0.000 0.957 92 D HN 0.352 nan 8.370 nan 0.000 0.484 93 A N 0.730 123.474 122.820 -0.126 0.000 1.877 93 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 93 A C 2.341 179.882 177.584 -0.073 0.000 1.186 93 A CA 0.970 52.955 52.037 -0.087 0.000 0.620 93 A CB -0.675 18.278 19.000 -0.080 0.000 0.822 93 A HN 0.184 nan 8.150 nan 0.000 0.443 94 I N -0.543 119.977 120.570 -0.084 0.000 2.233 94 I HA -0.141 4.028 4.170 -0.002 0.000 0.243 94 I C 2.744 178.827 176.117 -0.057 0.000 1.093 94 I CA 1.017 62.286 61.300 -0.052 0.000 1.380 94 I CB -0.689 37.290 38.000 -0.035 0.000 1.067 94 I HN 0.390 nan 8.210 nan 0.000 0.413 95 G N 1.233 109.984 108.800 -0.081 0.000 2.446 95 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.217 95 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.217 95 G C 1.653 176.516 174.900 -0.061 0.000 1.168 95 G CA 0.835 45.892 45.100 -0.070 0.000 0.771 95 G HN 0.257 nan 8.290 nan 0.000 0.551 96 L N 1.119 122.304 121.223 -0.063 0.000 2.046 96 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 96 L C 2.904 179.744 176.870 -0.050 0.000 1.077 96 L CA 2.457 57.265 54.840 -0.054 0.000 0.747 96 L CB -0.696 41.332 42.059 -0.052 0.000 0.896 96 L HN 0.178 nan 8.230 nan 0.000 0.432 97 S N -0.384 115.289 115.700 -0.045 0.000 2.368 97 S HA -0.121 4.348 4.470 -0.002 0.000 0.225 97 S C 1.932 176.493 174.600 -0.064 0.000 1.030 97 S CA 1.670 59.848 58.200 -0.037 0.000 0.999 97 S CB -0.435 62.760 63.200 -0.008 0.000 0.844 97 S HN 0.458 nan 8.310 nan 0.000 0.459 98 L N 0.621 121.797 121.223 -0.078 0.000 2.109 98 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 98 L C 2.377 179.188 176.870 -0.099 0.000 1.086 98 L CA 0.575 55.342 54.840 -0.121 0.000 0.760 98 L CB -0.504 41.492 42.059 -0.105 0.000 0.910 98 L HN 0.276 nan 8.230 nan 0.000 0.437 99 L N 0.385 121.566 121.223 -0.071 0.000 2.046 99 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 99 L C 2.582 179.412 176.870 -0.066 0.000 1.077 99 L CA 2.096 56.901 54.840 -0.058 0.000 0.747 99 L CB -0.637 41.394 42.059 -0.047 0.000 0.896 99 L HN 0.133 nan 8.230 nan 0.000 0.432 100 A N -0.703 122.078 122.820 -0.066 0.000 1.854 100 A HA -0.157 4.162 4.320 -0.002 0.000 0.214 100 A C 2.245 179.780 177.584 -0.082 0.000 1.192 100 A CA 1.956 53.955 52.037 -0.063 0.000 0.611 100 A CB -0.509 18.461 19.000 -0.049 0.000 0.832 100 A HN 0.514 nan 8.150 nan 0.000 0.442 101 M N -1.657 117.886 119.600 -0.095 0.000 2.254 101 M HA 0.015 4.494 4.480 -0.002 0.000 0.265 101 M C 0.298 176.495 176.300 -0.173 0.000 1.066 101 M CA 0.808 56.039 55.300 -0.115 0.000 1.123 101 M CB -0.387 32.148 32.600 -0.109 0.000 1.388 101 M HN 0.447 nan 8.290 nan 0.000 0.425 102 D N -0.693 119.597 120.400 -0.183 0.000 5.703 102 D HA -0.192 4.447 4.640 -0.002 0.000 0.317 102 D C -0.668 175.484 176.300 -0.246 0.000 2.508 102 D CA 0.942 54.813 54.000 -0.215 0.000 1.333 102 D CB -0.263 40.353 40.800 -0.307 0.000 1.145 102 D HN 0.327 nan 8.370 nan 0.000 1.293 103 Y N -0.098 120.120 120.300 -0.137 0.000 2.385 103 Y HA 0.431 4.980 4.550 -0.002 0.000 0.346 103 Y C 0.989 176.777 175.900 -0.187 0.000 1.270 103 Y CA -0.485 57.516 58.100 -0.166 0.000 1.472 103 Y CB 0.165 38.554 38.460 -0.118 0.000 1.354 103 Y HN 0.151 nan 8.280 nan 0.000 0.611 104 E N 1.636 121.755 120.200 -0.134 0.000 2.354 104 E HA 0.112 4.460 4.350 -0.002 0.000 0.269 104 E C -0.575 175.973 176.600 -0.087 0.000 1.036 104 E CA -0.786 55.362 56.400 -0.419 0.000 0.876 104 E CB 0.573 29.680 29.700 -0.988 0.000 1.009 104 E HN 0.405 nan 8.360 nan 0.000 0.416 105 K N 3.818 124.233 120.400 0.025 0.000 2.502 105 K HA 0.087 4.406 4.320 -0.002 0.000 0.244 105 K C -0.578 176.170 176.600 0.247 0.000 1.249 105 K CA -0.062 56.327 56.287 0.171 0.000 1.193 105 K CB -0.694 31.886 32.500 0.134 0.000 1.674 105 K HN 0.502 nan 8.250 nan 0.000 0.302 106 D N -1.749 118.773 120.400 0.204 0.000 2.666 106 D HA 0.132 4.771 4.640 -0.002 0.000 0.252 106 D C 0.692 177.084 176.300 0.153 0.000 1.143 106 D CA -0.715 53.415 54.000 0.217 0.000 1.096 106 D CB 0.373 41.317 40.800 0.240 0.000 1.260 106 D HN -0.015 nan 8.370 nan 0.000 0.633 107 E N -1.051 119.231 120.200 0.136 0.000 2.338 107 E HA 0.006 4.354 4.350 -0.002 0.000 0.197 107 E C 1.120 177.757 176.600 0.063 0.000 1.007 107 E CA 0.679 57.133 56.400 0.090 0.000 0.849 107 E CB -0.078 29.668 29.700 0.077 0.000 0.774 107 E HN 0.346 nan 8.360 nan 0.000 0.506 108 L N 0.265 121.536 121.223 0.079 0.000 2.906 108 L HA 0.187 4.525 4.340 -0.002 0.000 0.255 108 L C -0.131 176.772 176.870 0.054 0.000 1.166 108 L CA -0.383 54.488 54.840 0.052 0.000 0.977 108 L CB 0.104 42.194 42.059 0.052 0.000 1.313 108 L HN -0.032 nan 8.230 nan 0.000 0.549 109 N N 0.552 119.291 118.700 0.065 0.000 2.721 109 N HA -0.150 4.589 4.740 -0.002 0.000 0.249 109 N C 0.041 175.577 175.510 0.043 0.000 1.072 109 N CA 1.049 54.120 53.050 0.034 0.000 0.710 109 N CB -1.600 36.712 38.487 -0.291 0.000 0.993 109 N HN 0.250 nan 8.380 nan 0.000 0.547 110 T N 1.640 116.250 114.554 0.093 0.000 2.800 110 T HA 0.079 4.428 4.350 -0.002 0.000 0.283 110 T C -1.924 172.753 174.700 -0.039 0.000 0.999 110 T CA -0.186 61.952 62.100 0.062 0.000 1.176 110 T CB 0.583 69.474 68.868 0.039 0.000 0.973 110 T HN 0.129 nan 8.240 nan 0.000 0.519 111 P HA 0.205 nan 4.420 nan 0.000 0.270 111 P C -0.012 177.203 177.300 -0.141 0.000 1.223 111 P CA -0.348 62.703 63.100 -0.082 0.000 0.785 111 P CB 0.592 32.233 31.700 -0.099 0.000 0.923 112 R N 1.832 122.231 120.500 -0.168 0.000 2.338 112 R HA 0.561 4.900 4.340 -0.002 0.000 0.317 112 R C -0.020 176.192 176.300 -0.147 0.000 0.968 112 R CA -0.662 55.275 56.100 -0.272 0.000 0.849 112 R CB 0.645 30.556 30.300 -0.649 0.000 1.128 112 R HN 0.521 nan 8.270 nan 0.000 0.448 113 I N -0.951 119.631 120.570 0.019 0.000 2.797 113 I HA 0.954 5.123 4.170 -0.002 0.000 0.307 113 I C -0.599 175.613 176.117 0.157 0.000 1.033 113 I CA -1.002 60.329 61.300 0.052 0.000 1.071 113 I CB 2.386 40.406 38.000 0.033 0.000 1.255 113 I HN 0.631 nan 8.210 nan 0.000 0.445 114 A N 2.623 125.497 122.820 0.090 0.000 2.586 114 A HA 0.963 5.281 4.320 -0.002 0.000 0.291 114 A C -1.507 176.099 177.584 0.037 0.000 1.062 114 A CA -0.170 51.909 52.037 0.069 0.000 0.666 114 A CB 1.341 20.409 19.000 0.114 0.000 1.281 114 A HN 1.706 nan 8.150 nan 0.000 0.421 115 A N -0.736 122.087 122.820 0.005 0.000 2.612 115 A HA 1.057 5.376 4.320 -0.002 0.000 0.293 115 A C -0.635 176.926 177.584 -0.037 0.000 1.075 115 A CA 0.068 52.104 52.037 -0.001 0.000 0.680 115 A CB 1.026 20.016 19.000 -0.017 0.000 1.279 115 A HN 2.700 nan 8.150 nan 0.000 0.411 116 A N 0.413 123.221 122.820 -0.019 0.000 2.547 116 A HA 0.821 5.139 4.320 -0.002 0.000 0.297 116 A C -1.276 176.296 177.584 -0.020 0.000 1.056 116 A CA -0.148 51.859 52.037 -0.050 0.000 0.688 116 A CB 1.078 20.063 19.000 -0.024 0.000 1.282 116 A HN 2.065 nan 8.150 nan 0.000 0.400 117 I N 2.132 122.668 120.570 -0.058 0.000 2.692 117 I HA 0.528 4.697 4.170 -0.002 0.000 0.293 117 I C -1.314 174.862 176.117 0.099 0.000 1.200 117 I CA -0.559 60.748 61.300 0.011 0.000 1.036 117 I CB 2.118 40.107 38.000 -0.018 0.000 1.258 117 I HN 1.009 nan 8.210 nan 0.000 0.421 118 N N 4.222 122.997 118.700 0.125 0.000 3.201 118 N HA 0.486 5.224 4.740 -0.002 0.000 0.344 118 N C 0.753 176.339 175.510 0.127 0.000 1.465 118 N CA -0.104 53.049 53.050 0.172 0.000 0.731 118 N CB 0.352 38.907 38.487 0.112 0.000 1.677 118 N HN 0.471 nan 8.380 nan 0.000 0.631 119 G N -1.343 107.510 108.800 0.088 0.000 2.448 119 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 119 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 119 G C 0.902 175.808 174.900 0.009 0.000 1.127 119 G CA 1.396 46.510 45.100 0.024 0.000 0.766 119 G HN 0.724 nan 8.290 nan 0.000 0.552 120 S N -0.911 114.804 115.700 0.025 0.000 2.524 120 S HA 0.261 4.730 4.470 -0.002 0.000 0.222 120 S C 0.539 175.145 174.600 0.009 0.000 1.040 120 S CA 0.272 58.480 58.200 0.014 0.000 0.915 120 S CB 0.387 63.600 63.200 0.021 0.000 0.831 120 S HN 0.653 nan 8.310 nan 0.000 0.492 121 E N -0.053 120.163 120.200 0.026 0.000 2.445 121 E HA 0.761 5.110 4.350 -0.002 0.000 0.279 121 E C -1.593 175.009 176.600 0.003 0.000 1.018 121 E CA -1.451 54.948 56.400 -0.002 0.000 0.816 121 E CB 1.383 31.119 29.700 0.059 0.000 1.356 121 E HN 0.258 nan 8.360 nan 0.000 0.462 122 A N 0.736 123.484 122.820 -0.120 0.000 2.549 122 A HA 0.759 5.078 4.320 -0.002 0.000 0.297 122 A C -1.892 175.512 177.584 -0.301 0.000 1.061 122 A CA -0.677 51.305 52.037 -0.091 0.000 0.690 122 A CB 1.086 20.010 19.000 -0.126 0.000 1.287 122 A HN 0.437 nan 8.150 nan 0.000 0.402 123 F N 0.173 120.092 119.950 -0.051 0.000 2.599 123 F HA 0.753 5.279 4.527 -0.002 0.000 0.311 123 F C -0.234 175.538 175.800 -0.046 0.000 1.076 123 F CA -0.573 57.401 58.000 -0.043 0.000 0.937 123 F CB 2.319 41.297 39.000 -0.036 0.000 1.282 123 F HN 0.596 nan 8.300 nan 0.000 0.460 124 I N 0.891 121.542 120.570 0.134 0.000 2.647 124 I HA 0.879 5.048 4.170 -0.002 0.000 0.295 124 I C -0.838 175.322 176.117 0.072 0.000 1.078 124 I CA -0.209 61.131 61.300 0.066 0.000 1.048 124 I CB 1.980 39.987 38.000 0.012 0.000 1.239 124 I HN 0.655 nan 8.210 nan 0.000 0.421 125 G N 6.665 115.492 108.800 0.045 0.000 2.690 125 G HA2 0.712 4.671 3.960 -0.002 0.000 0.291 125 G HA3 0.712 4.671 3.960 -0.002 0.000 0.291 125 G C -2.142 172.758 174.900 0.000 0.000 1.403 125 G CA -0.556 44.559 45.100 0.025 0.000 0.864 125 G HN 0.728 nan 8.290 nan 0.000 0.480 126 I N -0.127 120.432 120.570 -0.019 0.000 2.841 126 I HA 0.671 4.840 4.170 -0.002 0.000 0.298 126 I C -1.675 174.415 176.117 -0.045 0.000 1.304 126 I CA -1.092 60.184 61.300 -0.040 0.000 1.019 126 I CB 2.287 40.262 38.000 -0.042 0.000 1.282 126 I HN 0.550 nan 8.210 nan 0.000 0.432 127 V N 6.652 126.530 119.914 -0.059 0.000 2.577 127 V HA 0.768 4.887 4.120 -0.002 0.000 0.303 127 V C -0.310 175.784 176.094 -0.000 0.000 1.042 127 V CA 0.387 62.668 62.300 -0.031 0.000 0.872 127 V CB 2.033 33.827 31.823 -0.048 0.000 0.998 127 V HN 0.950 nan 8.190 nan 0.000 0.423 128 T N 3.343 117.901 114.554 0.008 0.000 2.724 128 T HA 0.708 5.057 4.350 -0.002 0.000 0.274 128 T C 1.018 175.662 174.700 -0.093 0.000 0.984 128 T CA -0.041 62.032 62.100 -0.044 0.000 1.024 128 T CB 1.677 70.491 68.868 -0.090 0.000 1.320 128 T HN 1.137 nan 8.240 nan 0.000 0.555 129 A N -0.307 122.269 122.820 -0.408 0.000 2.168 129 A HA 0.130 4.449 4.320 -0.002 0.000 0.215 129 A C 1.403 178.883 177.584 -0.174 0.000 1.152 129 A CA 0.986 52.710 52.037 -0.521 0.000 0.716 129 A CB -0.718 17.851 19.000 -0.718 0.000 0.794 129 A HN 0.776 nan 8.150 nan 0.000 0.465 130 D N -1.312 119.017 120.400 -0.120 0.000 2.398 130 D HA 0.370 5.009 4.640 -0.002 0.000 0.210 130 D C 0.882 177.162 176.300 -0.034 0.000 1.094 130 D CA 1.235 55.195 54.000 -0.066 0.000 0.839 130 D CB 0.887 41.647 40.800 -0.066 0.000 0.963 130 D HN 0.472 nan 8.370 nan 0.000 0.506 131 G N 0.158 108.946 108.800 -0.021 0.000 2.333 131 G HA2 0.354 4.312 3.960 -0.002 0.000 0.288 131 G HA3 0.354 4.312 3.960 -0.002 0.000 0.288 131 G C -2.354 172.543 174.900 -0.004 0.000 1.286 131 G CA -0.845 44.250 45.100 -0.008 0.000 0.865 131 G HN 0.062 nan 8.290 nan 0.000 0.506 132 L N 0.053 121.271 121.223 -0.009 0.000 2.436 132 L HA 0.949 5.288 4.340 -0.002 0.000 0.268 132 L C -0.693 176.169 176.870 -0.013 0.000 0.974 132 L CA -0.664 54.168 54.840 -0.013 0.000 0.826 132 L CB 1.988 44.038 42.059 -0.015 0.000 1.291 132 L HN 0.918 nan 8.230 nan 0.000 0.406 133 M N 5.772 125.364 119.600 -0.013 0.000 2.271 133 M HA 0.644 5.123 4.480 -0.002 0.000 0.285 133 M C -2.153 174.152 176.300 0.009 0.000 1.059 133 M CA -0.509 54.789 55.300 -0.003 0.000 0.940 133 M CB 1.991 34.587 32.600 -0.008 0.000 1.636 133 M HN 0.434 nan 8.290 nan 0.000 0.460 134 V N 3.685 123.616 119.914 0.029 0.000 2.525 134 V HA 0.691 4.810 4.120 -0.002 0.000 0.299 134 V C -0.588 175.588 176.094 0.136 0.000 1.034 134 V CA -0.499 61.842 62.300 0.069 0.000 0.863 134 V CB 1.904 33.744 31.823 0.029 0.000 0.999 134 V HN 0.941 nan 8.190 nan 0.000 0.423 135 S N 3.985 119.793 115.700 0.179 0.000 2.569 135 S HA 0.698 5.167 4.470 -0.002 0.000 0.280 135 S C -0.650 173.989 174.600 0.065 0.000 1.111 135 S CA -0.991 57.305 58.200 0.161 0.000 0.887 135 S CB 2.090 65.316 63.200 0.044 0.000 1.095 135 S HN 0.756 nan 8.310 nan 0.000 0.476 136 R N 1.359 121.761 120.500 -0.164 0.000 2.537 136 R HA 0.340 4.679 4.340 -0.002 0.000 0.280 136 R C -0.768 175.290 176.300 -0.405 0.000 1.058 136 R CA -0.277 55.365 56.100 -0.764 0.000 1.057 136 R CB 0.185 30.125 30.300 -0.601 0.000 0.973 136 R HN 0.622 nan 8.270 nan 0.000 0.438 137 V N 7.811 127.469 119.914 -0.427 0.000 2.508 137 V HA 0.140 4.259 4.120 -0.002 0.000 0.281 137 V C -1.849 174.133 176.094 -0.187 0.000 1.041 137 V CA -1.481 60.683 62.300 -0.227 0.000 1.016 137 V CB 1.096 32.803 31.823 -0.194 0.000 0.984 137 V HN 0.839 nan 8.190 nan 0.000 0.478 138 P HA 0.005 nan 4.420 nan 0.000 0.261 138 P C 0.810 178.069 177.300 -0.068 0.000 1.183 138 P CA 0.275 63.328 63.100 -0.078 0.000 0.761 138 P CB 0.524 32.201 31.700 -0.037 0.000 0.785 139 E N 3.203 123.363 120.200 -0.066 0.000 2.204 139 E HA -0.214 4.135 4.350 -0.002 0.000 0.194 139 E C 1.315 177.903 176.600 -0.019 0.000 0.989 139 E CA 0.843 57.213 56.400 -0.051 0.000 0.824 139 E CB 0.205 29.878 29.700 -0.046 0.000 0.756 139 E HN 0.474 nan 8.360 nan 0.000 0.477 140 E N 0.033 120.229 120.200 -0.008 0.000 2.427 140 E HA -0.044 4.305 4.350 -0.002 0.000 0.196 140 E C 0.471 177.094 176.600 0.038 0.000 1.028 140 E CA 0.545 56.954 56.400 0.015 0.000 0.864 140 E CB 0.437 30.145 29.700 0.014 0.000 0.813 140 E HN 0.023 nan 8.360 nan 0.000 0.514 141 T N 0.616 115.194 114.554 0.039 0.000 3.047 141 T HA 0.393 4.741 4.350 -0.002 0.000 0.340 141 T C -3.046 171.709 174.700 0.091 0.000 1.421 141 T CA -1.583 60.567 62.100 0.083 0.000 1.090 141 T CB 1.983 70.906 68.868 0.093 0.000 1.292 141 T HN -0.248 nan 8.240 nan 0.000 0.480 142 P HA 0.481 nan 4.420 nan 0.000 0.274 142 P C -0.879 176.553 177.300 0.220 0.000 1.237 142 P CA -0.421 62.785 63.100 0.176 0.000 0.793 142 P CB 0.723 32.664 31.700 0.400 0.000 0.977 143 V N -0.665 119.359 119.914 0.183 0.000 3.160 143 V HA 0.851 4.969 4.120 -0.002 0.000 0.310 143 V C -1.384 174.904 176.094 0.322 0.000 1.181 143 V CA -1.062 61.366 62.300 0.214 0.000 1.047 143 V CB 1.809 33.666 31.823 0.056 0.000 1.068 143 V HN 0.654 nan 8.190 nan 0.000 0.441 144 Y N 0.603 121.022 120.300 0.197 0.000 2.615 144 Y HA 0.914 5.463 4.550 -0.001 0.000 0.341 144 Y C -1.156 174.820 175.900 0.126 0.000 1.089 144 Y CA -1.379 56.854 58.100 0.222 0.000 1.049 144 Y CB 2.027 40.760 38.460 0.456 0.000 1.296 144 Y HN 0.949 nan 8.280 nan 0.000 0.470 145 I N 1.873 122.545 120.570 0.169 0.000 3.004 145 I HA 0.653 4.821 4.170 -0.002 0.000 0.305 145 I C -1.358 174.803 176.117 0.074 0.000 1.312 145 I CA -0.557 60.741 61.300 -0.004 0.000 0.992 145 I CB 2.421 40.405 38.000 -0.027 0.000 1.282 145 I HN 1.044 nan 8.210 nan 0.000 0.449 146 S N 1.341 117.024 115.700 -0.029 0.000 2.697 146 S HA 0.424 4.893 4.470 -0.002 0.000 0.289 146 S C 0.414 174.905 174.600 -0.181 0.000 1.149 146 S CA 0.169 58.313 58.200 -0.093 0.000 0.850 146 S CB 1.564 64.682 63.200 -0.137 0.000 1.151 146 S HN 0.767 nan 8.310 nan 0.000 0.491 147 T N -2.003 112.351 114.554 -0.333 0.000 2.985 147 T HA 0.201 4.549 4.350 -0.002 0.000 0.266 147 T C 0.007 174.382 174.700 -0.542 0.000 1.076 147 T CA 0.563 62.363 62.100 -0.500 0.000 1.135 147 T CB -0.737 67.682 68.868 -0.750 0.000 0.890 147 T HN 0.655 nan 8.240 nan 0.000 0.480 148 Y N 0.825 121.046 120.300 -0.132 0.000 2.462 148 Y HA 0.531 5.080 4.550 -0.002 0.000 0.346 148 Y C 0.800 176.625 175.900 -0.124 0.000 0.976 148 Y CA -1.376 56.651 58.100 -0.122 0.000 1.044 148 Y CB 1.628 40.012 38.460 -0.127 0.000 1.230 148 Y HN -0.136 nan 8.280 nan 0.000 0.455 149 E N -0.111 120.132 120.200 0.071 0.000 4.234 149 E HA -0.338 4.011 4.350 -0.002 0.000 0.187 149 E C 0.548 177.128 176.600 -0.033 0.000 1.237 149 E CA 1.604 58.010 56.400 0.010 0.000 2.362 149 E CB -0.850 28.867 29.700 0.027 0.000 1.813 149 E HN 0.677 nan 8.360 nan 0.000 0.402 150 Q N 2.319 122.075 119.800 -0.074 0.000 3.247 150 Q HA 0.187 4.525 4.340 -0.002 0.000 0.326 150 Q C 0.132 176.064 176.000 -0.113 0.000 1.402 150 Q CA 0.884 56.623 55.803 -0.107 0.000 0.994 150 Q CB -0.520 28.134 28.738 -0.141 0.000 1.647 150 Q HN 0.404 nan 8.270 nan 0.000 0.523 151 T N -1.955 112.548 114.554 -0.085 0.000 3.434 151 T HA 0.201 4.550 4.350 -0.002 0.000 0.249 151 T C 0.165 174.818 174.700 -0.079 0.000 1.050 151 T CA -0.271 61.781 62.100 -0.080 0.000 0.952 151 T CB -0.118 68.713 68.868 -0.062 0.000 1.046 151 T HN 0.448 nan 8.240 nan 0.000 0.590 152 E N 0.908 121.048 120.200 -0.101 0.000 2.343 152 E HA 0.417 4.766 4.350 -0.002 0.000 0.278 152 E C -3.141 173.374 176.600 -0.143 0.000 0.910 152 E CA -2.759 53.583 56.400 -0.096 0.000 0.757 152 E CB 1.969 31.622 29.700 -0.079 0.000 1.218 152 E HN -0.002 nan 8.360 nan 0.000 0.435 153 P HA 0.109 nan 4.420 nan 0.000 0.265 153 P C -1.506 175.675 177.300 -0.198 0.000 1.193 153 P CA 0.190 63.202 63.100 -0.148 0.000 0.765 153 P CB 0.838 32.490 31.700 -0.079 0.000 0.823 154 A N 2.724 125.348 122.820 -0.326 0.000 2.393 154 A HA 0.710 5.029 4.320 -0.002 0.000 0.306 154 A C -0.384 177.143 177.584 -0.095 0.000 1.050 154 A CA -0.726 51.134 52.037 -0.295 0.000 0.724 154 A CB 1.339 20.011 19.000 -0.547 0.000 1.248 154 A HN 0.530 nan 8.150 nan 0.000 0.424 155 A N 1.123 123.970 122.820 0.046 0.000 2.483 155 A HA 0.607 4.926 4.320 -0.002 0.000 0.238 155 A C 0.469 178.239 177.584 0.309 0.000 1.070 155 A CA 0.811 52.943 52.037 0.158 0.000 0.770 155 A CB 0.120 19.187 19.000 0.113 0.000 1.008 155 A HN 1.771 nan 8.150 nan 0.000 0.497 156 T N 0.696 115.481 114.554 0.385 0.000 3.105 156 T HA 0.328 4.677 4.350 -0.002 0.000 0.321 156 T C -0.843 174.114 174.700 0.429 0.000 1.135 156 T CA -0.495 61.888 62.100 0.471 0.000 1.053 156 T CB 1.108 70.417 68.868 0.736 0.000 1.133 156 T HN 0.738 nan 8.240 nan 0.000 0.463 157 E N 4.694 125.095 120.200 0.335 0.000 1.814 157 E HA 0.218 4.567 4.350 -0.002 0.000 0.264 157 E C -1.025 175.724 176.600 0.249 0.000 1.179 157 E CA -0.472 56.079 56.400 0.251 0.000 0.972 157 E CB -0.061 29.732 29.700 0.156 0.000 1.077 157 E HN 0.503 nan 8.360 nan 0.000 0.417 158 F N 5.159 125.202 119.950 0.155 0.000 2.404 158 F HA 0.133 4.659 4.527 -0.002 0.000 0.359 158 F C 0.218 175.777 175.800 -0.401 0.000 1.134 158 F CA -0.468 57.485 58.000 -0.077 0.000 1.160 158 F CB 0.375 39.491 39.000 0.194 0.000 1.186 158 F HN 0.224 nan 8.300 nan 0.000 0.526 159 K N 4.987 124.813 120.400 -0.957 0.000 2.183 159 K HA 0.881 5.200 4.320 -0.002 0.000 0.274 159 K C -1.237 174.979 176.600 -0.640 0.000 1.009 159 K CA -0.752 55.169 56.287 -0.610 0.000 0.888 159 K CB 1.721 33.904 32.500 -0.527 0.000 1.078 159 K HN 0.598 nan 8.250 nan 0.000 0.459 160 A N 1.588 124.227 122.820 -0.302 0.000 2.594 160 A HA 0.520 4.839 4.320 -0.002 0.000 0.301 160 A C -0.238 177.155 177.584 -0.318 0.000 1.022 160 A CA -0.484 51.377 52.037 -0.293 0.000 0.738 160 A CB 1.097 19.957 19.000 -0.234 0.000 1.263 160 A HN 0.808 nan 8.150 nan 0.000 0.409 161 G N 0.082 108.580 108.800 -0.503 0.000 3.441 161 G HA2 0.559 4.518 3.960 -0.002 0.000 0.263 161 G HA3 0.559 4.518 3.960 -0.002 0.000 0.263 161 G C 0.224 174.511 174.900 -1.022 0.000 1.014 161 G CA 0.950 45.681 45.100 -0.615 0.000 0.833 161 G HN 1.998 nan 8.290 nan 0.000 0.514 162 S N -1.177 113.843 115.700 -1.133 0.000 2.588 162 S HA 0.578 5.047 4.470 -0.002 0.000 0.269 162 S C -2.558 171.794 174.600 -0.413 0.000 1.157 162 S CA -0.848 56.914 58.200 -0.731 0.000 0.824 162 S CB 2.257 65.275 63.200 -0.303 0.000 1.126 162 S HN -0.139 nan 8.310 nan 0.000 0.464 163 P HA -0.026 nan 4.420 nan 0.000 0.219 163 P C 0.844 178.187 177.300 0.072 0.000 1.150 163 P CA 1.303 64.493 63.100 0.150 0.000 0.814 163 P CB 0.038 31.868 31.700 0.218 0.000 0.787 164 E N 0.774 120.979 120.200 0.008 0.000 2.051 164 E HA -0.174 4.175 4.350 -0.002 0.000 0.192 164 E C 2.139 178.734 176.600 -0.009 0.000 0.991 164 E CA 1.356 57.760 56.400 0.005 0.000 0.799 164 E CB -0.733 28.958 29.700 -0.015 0.000 0.748 164 E HN 0.423 nan 8.360 nan 0.000 0.449 165 E N 0.123 120.283 120.200 -0.067 0.000 2.106 165 E HA -0.140 4.208 4.350 -0.002 0.000 0.192 165 E C 2.018 178.603 176.600 -0.025 0.000 0.984 165 E CA 0.898 57.251 56.400 -0.078 0.000 0.806 165 E CB -0.142 29.455 29.700 -0.171 0.000 0.750 165 E HN 0.273 nan 8.360 nan 0.000 0.458 166 A N 1.471 124.304 122.820 0.023 0.000 1.902 166 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 166 A C 2.392 180.132 177.584 0.260 0.000 1.181 166 A CA 1.651 53.824 52.037 0.226 0.000 0.623 166 A CB -0.651 18.512 19.000 0.273 0.000 0.818 166 A HN 0.293 nan 8.150 nan 0.000 0.443 167 A N -0.758 122.161 122.820 0.164 0.000 1.902 167 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 167 A C 2.026 179.654 177.584 0.073 0.000 1.181 167 A CA 1.708 53.823 52.037 0.129 0.000 0.623 167 A CB -0.420 18.642 19.000 0.103 0.000 0.818 167 A HN 0.446 nan 8.150 nan 0.000 0.443 168 E N -1.020 119.212 120.200 0.053 0.000 2.077 168 E HA -0.154 4.194 4.350 -0.002 0.000 0.193 168 E C 1.755 178.353 176.600 -0.003 0.000 0.989 168 E CA 0.957 57.369 56.400 0.019 0.000 0.800 168 E CB -0.405 29.305 29.700 0.016 0.000 0.746 168 E HN 0.622 nan 8.360 nan 0.000 0.452 169 F N 1.291 121.130 119.950 -0.185 0.000 2.102 169 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 169 F C 2.366 177.959 175.800 -0.345 0.000 1.105 169 F CA 1.195 59.002 58.000 -0.322 0.000 1.239 169 F CB -0.307 38.298 39.000 -0.659 0.000 0.991 169 F HN -0.030 nan 8.300 nan 0.000 0.474 170 I N -0.640 119.762 120.570 -0.278 0.000 2.614 170 I HA -0.214 3.955 4.170 -0.002 0.000 0.258 170 I C 1.945 177.862 176.117 -0.334 0.000 1.189 170 I CA 0.753 61.677 61.300 -0.627 0.000 1.462 170 I CB -0.076 37.752 38.000 -0.286 0.000 1.092 170 I HN 0.272 nan 8.210 nan 0.000 0.442 171 L N 0.644 121.772 121.223 -0.160 0.000 2.102 171 L HA -0.039 4.300 4.340 -0.002 0.000 0.202 171 L C 1.740 178.567 176.870 -0.071 0.000 1.076 171 L CA 1.817 56.614 54.840 -0.072 0.000 0.761 171 L CB -0.242 41.798 42.059 -0.031 0.000 0.921 171 L HN 0.044 nan 8.230 nan 0.000 0.444 172 K N -1.399 118.928 120.400 -0.121 0.000 2.517 172 K HA 0.343 4.662 4.320 -0.002 0.000 0.210 172 K C 0.581 177.049 176.600 -0.220 0.000 1.166 172 K CA 0.272 56.482 56.287 -0.128 0.000 1.030 172 K CB 0.906 33.357 32.500 -0.082 0.000 0.974 172 K HN 0.289 nan 8.250 nan 0.000 0.585 173 G N 0.493 109.055 108.800 -0.396 0.000 2.528 173 G HA2 0.475 4.434 3.960 -0.002 0.000 0.289 173 G HA3 0.475 4.434 3.960 -0.002 0.000 0.289 173 G C 0.684 175.046 174.900 -0.895 0.000 1.192 173 G CA 0.109 44.814 45.100 -0.657 0.000 0.921 173 G HN 0.173 nan 8.290 nan 0.000 0.512 174 G N 0.689 109.100 108.800 -0.648 0.000 2.660 174 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.338 174 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.338 174 G C 1.309 175.950 174.900 -0.432 0.000 1.336 174 G CA 1.095 45.963 45.100 -0.387 0.000 0.990 174 G HN 1.096 nan 8.290 nan 0.000 0.537 175 E N 0.792 120.677 120.200 -0.526 0.000 2.347 175 E HA -0.003 4.346 4.350 -0.002 0.000 0.196 175 E C 2.272 178.190 176.600 -1.137 0.000 1.008 175 E CA 1.624 57.608 56.400 -0.694 0.000 0.852 175 E CB -0.324 29.027 29.700 -0.581 0.000 0.783 175 E HN 0.611 nan 8.360 nan 0.000 0.505 176 F N 1.796 121.317 119.950 -0.715 0.000 2.502 176 F HA 0.135 4.661 4.527 -0.002 0.000 0.298 176 F C 2.610 178.066 175.800 -0.573 0.000 1.111 176 F CA 0.667 58.277 58.000 -0.650 0.000 1.445 176 F CB -0.314 38.481 39.000 -0.341 0.000 1.081 176 F HN 0.092 nan 8.300 nan 0.000 0.558 177 A N 0.293 122.883 122.820 -0.385 0.000 2.019 177 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 177 A C 2.350 179.770 177.584 -0.274 0.000 1.164 177 A CA 1.605 53.484 52.037 -0.263 0.000 0.644 177 A CB -0.966 17.893 19.000 -0.234 0.000 0.805 177 A HN 0.303 nan 8.150 nan 0.000 0.449 178 A N -1.169 121.369 122.820 -0.470 0.000 2.123 178 A HA 0.361 4.679 4.320 -0.002 0.000 0.214 178 A C 0.199 177.676 177.584 -0.179 0.000 1.152 178 A CA -0.051 51.775 52.037 -0.352 0.000 0.728 178 A CB -0.320 18.446 19.000 -0.390 0.000 0.814 178 A HN 0.311 nan 8.150 nan 0.000 0.464 179 F N 1.891 121.847 119.950 0.009 0.000 2.445 179 F HA 0.350 4.876 4.527 -0.002 0.000 0.359 179 F C 1.346 177.204 175.800 0.096 0.000 1.101 179 F CA -0.809 57.232 58.000 0.069 0.000 1.177 179 F CB -0.021 39.025 39.000 0.077 0.000 1.110 179 F HN 0.086 nan 8.300 nan 0.000 0.522 180 T N 0.030 114.785 114.554 0.335 0.000 2.828 180 T HA 0.157 4.506 4.350 -0.002 0.000 0.290 180 T C 0.206 175.122 174.700 0.360 0.000 1.019 180 T CA -0.332 61.898 62.100 0.217 0.000 1.031 180 T CB 0.358 69.290 68.868 0.106 0.000 1.001 180 T HN 0.743 nan 8.240 nan 0.000 0.531 181 H N -2.029 117.163 119.070 0.203 0.000 2.826 181 H HA -0.092 4.463 4.556 -0.002 0.000 0.306 181 H C -2.556 172.883 175.328 0.185 0.000 1.235 181 H CA 0.323 56.481 56.048 0.183 0.000 1.150 181 H CB -2.388 27.503 29.762 0.215 0.000 1.409 181 H HN 0.547 nan 8.280 nan 0.000 0.420 182 P HA 0.073 nan 4.420 nan 0.000 0.268 182 P C 0.894 178.266 177.300 0.120 0.000 1.205 182 P CA -0.044 63.141 63.100 0.141 0.000 0.771 182 P CB 1.341 33.092 31.700 0.084 0.000 0.858 183 V N 0.639 120.616 119.914 0.105 0.000 3.134 183 V HA 0.247 4.365 4.120 -0.002 0.000 0.222 183 V C 0.718 176.850 176.094 0.064 0.000 1.247 183 V CA 0.991 63.345 62.300 0.090 0.000 1.281 183 V CB 0.513 32.402 31.823 0.110 0.000 1.169 183 V HN 0.617 nan 8.190 nan 0.000 0.512 184 T N -0.908 113.682 114.554 0.060 0.000 2.853 184 T HA 0.774 5.123 4.350 -0.002 0.000 0.311 184 T C -1.820 172.909 174.700 0.048 0.000 1.307 184 T CA 0.283 62.414 62.100 0.052 0.000 1.019 184 T CB 1.802 70.705 68.868 0.058 0.000 1.264 184 T HN 0.639 nan 8.240 nan 0.000 0.497 185 A N 1.237 124.091 122.820 0.057 0.000 2.566 185 A HA 1.048 5.367 4.320 -0.002 0.000 0.292 185 A C -0.938 176.711 177.584 0.108 0.000 1.112 185 A CA -0.221 51.858 52.037 0.070 0.000 0.707 185 A CB 1.491 20.512 19.000 0.035 0.000 1.302 185 A HN 1.643 nan 8.150 nan 0.000 0.409 186 A N -0.674 122.239 122.820 0.156 0.000 2.609 186 A HA 1.063 5.382 4.320 -0.002 0.000 0.291 186 A C -0.538 177.155 177.584 0.182 0.000 1.096 186 A CA -0.035 52.094 52.037 0.153 0.000 0.684 186 A CB 1.191 20.279 19.000 0.146 0.000 1.282 186 A HN 2.730 nan 8.150 nan 0.000 0.412 187 A N -0.772 122.151 122.820 0.173 0.000 2.608 187 A HA 0.943 5.261 4.320 -0.002 0.000 0.292 187 A C -0.729 176.995 177.584 0.234 0.000 1.066 187 A CA 0.079 52.249 52.037 0.221 0.000 0.676 187 A CB 0.825 19.982 19.000 0.263 0.000 1.277 187 A HN 2.592 nan 8.150 nan 0.000 0.413 188 A N 0.325 123.322 122.820 0.295 0.000 2.356 188 A HA 0.845 5.163 4.320 -0.002 0.000 0.310 188 A C -1.377 176.613 177.584 0.676 0.000 1.075 188 A CA -0.348 51.917 52.037 0.379 0.000 0.746 188 A CB 0.802 19.879 19.000 0.129 0.000 1.221 188 A HN 1.652 nan 8.150 nan 0.000 0.443 189 F N 2.317 122.579 119.950 0.520 0.000 2.565 189 F HA 0.613 5.139 4.527 -0.001 0.000 0.313 189 F C -0.555 175.267 175.800 0.037 0.000 1.091 189 F CA -0.535 57.680 58.000 0.358 0.000 0.915 189 F CB 2.115 41.232 39.000 0.195 0.000 1.208 189 F HN 0.535 nan 8.300 nan 0.000 0.453 190 N N 3.528 121.745 118.700 -0.806 0.000 2.540 190 N HA 0.176 4.915 4.740 -0.002 0.000 0.275 190 N C -0.593 174.579 175.510 -0.563 0.000 1.053 190 N CA -0.514 52.021 53.050 -0.857 0.000 0.876 190 N CB 1.098 38.492 38.487 -1.821 0.000 1.284 190 N HN 0.687 nan 8.380 nan 0.000 0.518 191 D N 2.005 122.336 120.400 -0.115 0.000 2.328 191 D HA 0.219 4.858 4.640 -0.002 0.000 0.226 191 D C 1.196 177.451 176.300 -0.074 0.000 1.066 191 D CA 0.509 54.530 54.000 0.035 0.000 0.861 191 D CB 0.019 40.931 40.800 0.188 0.000 0.912 191 D HN 0.698 nan 8.370 nan 0.000 0.521 192 G N 0.122 108.815 108.800 -0.178 0.000 2.284 192 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.201 192 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.201 192 G C 0.680 175.507 174.900 -0.121 0.000 0.998 192 G CA -0.102 44.910 45.100 -0.147 0.000 0.651 192 G HN 0.376 nan 8.290 nan 0.000 0.489 193 E N 0.558 120.697 120.200 -0.103 0.000 2.501 193 E HA 0.477 4.826 4.350 -0.002 0.000 0.200 193 E C 0.861 177.417 176.600 -0.073 0.000 1.016 193 E CA 0.305 56.665 56.400 -0.067 0.000 0.921 193 E CB 0.984 30.667 29.700 -0.028 0.000 1.034 193 E HN 1.348 nan 8.360 nan 0.000 0.468 194 G N 0.916 109.621 108.800 -0.157 0.000 2.406 194 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.680 194 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.680 194 G C -1.606 173.196 174.900 -0.165 0.000 1.338 194 G CA -1.225 43.795 45.100 -0.133 0.000 0.941 194 G HN 0.121 nan 8.290 nan 0.000 0.633 195 W N 1.386 122.703 121.300 0.029 0.000 2.304 195 W HA 0.557 5.216 4.660 -0.002 0.000 0.313 195 W C 0.409 176.968 176.519 0.065 0.000 1.323 195 W CA -0.374 56.997 57.345 0.043 0.000 1.223 195 W CB 1.000 30.473 29.460 0.022 0.000 1.237 195 W HN 0.447 nan 8.180 nan 0.000 0.535 196 N N 3.661 122.568 118.700 0.345 0.000 2.314 196 N HA 0.558 5.297 4.740 -0.002 0.000 0.304 196 N C -0.981 174.687 175.510 0.265 0.000 1.073 196 N CA -0.719 52.478 53.050 0.245 0.000 0.822 196 N CB 1.842 40.441 38.487 0.186 0.000 1.280 196 N HN 0.202 nan 8.380 nan 0.000 0.489 197 L N 0.765 122.096 121.223 0.181 0.000 2.322 197 L HA 0.937 5.276 4.340 -0.002 0.000 0.269 197 L C 0.043 176.984 176.870 0.119 0.000 1.012 197 L CA -0.854 54.077 54.840 0.152 0.000 0.815 197 L CB 1.683 43.804 42.059 0.104 0.000 1.295 197 L HN 0.554 nan 8.230 nan 0.000 0.438 198 A N 0.382 123.269 122.820 0.113 0.000 2.608 198 A HA 0.781 5.100 4.320 -0.002 0.000 0.292 198 A C -0.798 176.837 177.584 0.084 0.000 1.066 198 A CA -0.359 51.730 52.037 0.087 0.000 0.676 198 A CB 1.975 21.024 19.000 0.082 0.000 1.277 198 A HN 0.678 nan 8.150 nan 0.000 0.413 199 T N -0.532 114.061 114.554 0.065 0.000 2.906 199 T HA 0.912 5.261 4.350 -0.002 0.000 0.295 199 T C -0.912 173.818 174.700 0.051 0.000 1.075 199 T CA -0.901 61.237 62.100 0.063 0.000 1.005 199 T CB 1.744 70.644 68.868 0.052 0.000 1.136 199 T HN 0.728 nan 8.240 nan 0.000 0.498 200 R N 1.235 121.764 120.500 0.049 0.000 2.651 200 R HA 0.574 4.913 4.340 -0.002 0.000 0.278 200 R C -0.980 175.340 176.300 0.033 0.000 1.010 200 R CA -0.678 55.444 56.100 0.036 0.000 0.896 200 R CB 2.222 32.541 30.300 0.032 0.000 1.211 200 R HN 0.767 nan 8.270 nan 0.000 0.456 201 E N 1.759 121.975 120.200 0.027 0.000 2.281 201 E HA 0.430 4.779 4.350 -0.002 0.000 0.262 201 E C 0.502 177.114 176.600 0.020 0.000 0.933 201 E CA -1.028 55.388 56.400 0.027 0.000 0.809 201 E CB 1.384 31.100 29.700 0.027 0.000 1.242 201 E HN 0.237 nan 8.360 nan 0.000 0.418 202 M N 0.000 119.613 119.600 0.022 0.000 2.572 202 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 202 M CA 0.000 55.309 55.300 0.015 0.000 0.988 202 M CB 0.000 32.612 32.600 0.020 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411