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 3b2u_1_K DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.604 176.600 0.007 0.000 1.382 1 E CA 0.000 56.404 56.400 0.007 0.000 0.976 1 E CB 0.000 29.708 29.700 0.013 0.000 0.812 2 I N 2.029 122.598 120.570 -0.002 0.000 2.396 2 I HA 0.215 4.385 4.170 0.000 0.000 0.289 2 I C -0.345 175.776 176.117 0.006 0.000 1.056 2 I CA -0.865 60.435 61.300 -0.001 0.000 1.365 2 I CB 1.253 39.243 38.000 -0.017 0.000 1.407 2 I HN 0.322 nan 8.210 nan 0.000 0.509 3 V N 7.656 127.583 119.914 0.021 0.000 2.407 3 V HA 0.323 4.444 4.120 0.000 0.000 0.278 3 V C 0.330 176.449 176.094 0.041 0.000 1.037 3 V CA -0.527 61.794 62.300 0.035 0.000 0.900 3 V CB 1.328 33.175 31.823 0.041 0.000 0.983 3 V HN 0.559 nan 8.190 nan 0.000 0.459 4 M N 4.021 123.651 119.600 0.050 0.000 2.180 4 M HA 0.419 4.899 4.480 0.000 0.000 0.350 4 M C -0.161 176.189 176.300 0.085 0.000 1.125 4 M CA -0.126 55.205 55.300 0.053 0.000 1.031 4 M CB 1.164 33.783 32.600 0.032 0.000 1.623 4 M HN 0.530 nan 8.290 nan 0.000 0.451 5 T N 3.703 118.310 114.554 0.089 0.000 2.791 5 T HA 0.457 4.807 4.350 0.000 0.000 0.288 5 T C -0.183 174.591 174.700 0.123 0.000 0.999 5 T CA -0.599 61.562 62.100 0.101 0.000 0.952 5 T CB 1.186 70.105 68.868 0.085 0.000 0.938 5 T HN 0.485 nan 8.240 nan 0.000 0.444 6 Q N 2.380 122.262 119.800 0.137 0.000 2.347 6 Q HA 0.616 4.956 4.340 0.000 0.000 0.262 6 Q C -0.523 175.555 176.000 0.131 0.000 0.980 6 Q CA -0.674 55.226 55.803 0.162 0.000 0.867 6 Q CB 1.365 30.217 28.738 0.191 0.000 1.242 6 Q HN 0.808 nan 8.270 nan 0.000 0.453 7 S N 1.658 117.432 115.700 0.124 0.000 2.536 7 S HA 0.703 5.173 4.470 0.000 0.000 0.271 7 S C -2.740 171.915 174.600 0.092 0.000 1.134 7 S CA -1.437 56.822 58.200 0.098 0.000 0.897 7 S CB 1.299 64.546 63.200 0.078 0.000 1.094 7 S HN 0.274 nan 8.310 nan 0.000 0.473 8 P HA 0.421 nan 4.420 nan 0.000 0.270 8 P C 0.683 178.034 177.300 0.085 0.000 1.223 8 P CA -0.526 62.619 63.100 0.074 0.000 0.785 8 P CB 0.365 32.105 31.700 0.066 0.000 0.923 9 A N 0.404 123.269 122.820 0.076 0.000 2.119 9 A HA 0.116 4.436 4.320 0.000 0.000 0.217 9 A C 0.934 178.566 177.584 0.080 0.000 1.153 9 A CA 1.469 53.552 52.037 0.076 0.000 0.692 9 A CB -0.465 18.574 19.000 0.066 0.000 0.799 9 A HN 0.594 nan 8.150 nan 0.000 0.458 10 T N -0.688 113.916 114.554 0.083 0.000 3.395 10 T HA 0.526 4.876 4.350 0.000 0.000 0.330 10 T C -1.227 173.535 174.700 0.104 0.000 1.076 10 T CA -0.521 61.638 62.100 0.099 0.000 1.070 10 T CB 0.302 69.225 68.868 0.091 0.000 1.119 10 T HN 0.127 nan 8.240 nan 0.000 0.462 11 L N 3.134 124.433 121.223 0.127 0.000 2.334 11 L HA 0.741 5.081 4.340 0.000 0.000 0.272 11 L C 0.038 177.009 176.870 0.168 0.000 1.020 11 L CA -1.003 53.913 54.840 0.126 0.000 0.812 11 L CB 2.274 44.397 42.059 0.106 0.000 1.264 11 L HN 0.631 nan 8.230 nan 0.000 0.439 12 S N 3.078 118.874 115.700 0.160 0.000 2.669 12 S HA 0.671 5.141 4.470 0.000 0.000 0.315 12 S C -0.554 174.155 174.600 0.182 0.000 1.106 12 S CA -0.523 57.794 58.200 0.194 0.000 1.107 12 S CB 0.789 64.111 63.200 0.203 0.000 0.990 12 S HN 0.296 nan 8.310 nan 0.000 0.471 13 L N 1.247 122.617 121.223 0.246 0.000 2.257 13 L HA 0.730 5.071 4.340 0.000 0.000 0.257 13 L C 0.007 177.041 176.870 0.273 0.000 1.033 13 L CA -0.797 54.186 54.840 0.238 0.000 0.835 13 L CB 1.797 43.994 42.059 0.230 0.000 1.398 13 L HN 0.382 nan 8.230 nan 0.000 0.429 14 S N -0.452 115.377 115.700 0.215 0.000 2.532 14 S HA 0.562 5.032 4.470 0.000 0.000 0.301 14 S C -2.668 172.066 174.600 0.223 0.000 1.083 14 S CA -1.209 57.110 58.200 0.198 0.000 1.025 14 S CB 1.734 64.986 63.200 0.087 0.000 1.056 14 S HN 0.301 nan 8.310 nan 0.000 0.494 15 P HA 0.314 nan 4.420 nan 0.000 0.265 15 P C 0.793 178.120 177.300 0.045 0.000 1.222 15 P CA 0.656 63.843 63.100 0.144 0.000 0.767 15 P CB 0.160 31.970 31.700 0.182 0.000 0.801 16 G N 1.951 110.744 108.800 -0.011 0.000 2.260 16 G HA2 -0.165 3.795 3.960 0.000 0.000 0.179 16 G HA3 -0.165 3.795 3.960 0.000 0.000 0.179 16 G C 0.025 174.901 174.900 -0.040 0.000 1.002 16 G CA -0.407 44.677 45.100 -0.028 0.000 0.677 16 G HN 0.575 nan 8.290 nan 0.000 0.486 17 E N 0.491 120.668 120.200 -0.038 0.000 2.283 17 E HA 0.623 4.973 4.350 0.000 0.000 0.271 17 E C 0.510 177.062 176.600 -0.081 0.000 1.031 17 E CA -0.933 55.443 56.400 -0.040 0.000 0.868 17 E CB 0.801 30.498 29.700 -0.005 0.000 1.094 17 E HN 0.272 nan 8.360 nan 0.000 0.401 18 R N 1.148 121.602 120.500 -0.076 0.000 2.594 18 R HA 0.406 4.746 4.340 0.000 0.000 0.272 18 R C -1.266 174.975 176.300 -0.099 0.000 1.074 18 R CA 0.065 56.105 56.100 -0.101 0.000 1.105 18 R CB 0.840 31.090 30.300 -0.083 0.000 1.008 18 R HN 0.470 nan 8.270 nan 0.000 0.472 19 A N 2.435 125.173 122.820 -0.138 0.000 2.356 19 A HA 0.454 4.774 4.320 0.000 0.000 0.310 19 A C -1.071 176.423 177.584 -0.150 0.000 1.075 19 A CA -0.559 51.398 52.037 -0.134 0.000 0.746 19 A CB 1.996 20.890 19.000 -0.175 0.000 1.221 19 A HN 0.649 nan 8.150 nan 0.000 0.443 20 T N 3.338 117.826 114.554 -0.110 0.000 2.815 20 T HA 0.538 4.888 4.350 0.000 0.000 0.289 20 T C -0.561 174.084 174.700 -0.091 0.000 1.000 20 T CA -0.089 61.947 62.100 -0.107 0.000 0.958 20 T CB 0.253 69.084 68.868 -0.062 0.000 0.944 20 T HN 0.472 nan 8.240 nan 0.000 0.442 21 L N 2.649 123.783 121.223 -0.148 0.000 2.329 21 L HA 0.727 5.067 4.340 0.000 0.000 0.279 21 L C 0.356 177.256 176.870 0.050 0.000 1.014 21 L CA -0.766 54.025 54.840 -0.082 0.000 0.814 21 L CB 1.893 43.823 42.059 -0.215 0.000 1.257 21 L HN 0.559 nan 8.230 nan 0.000 0.424 22 S N 1.909 117.727 115.700 0.197 0.000 2.568 22 S HA 0.669 5.139 4.470 0.000 0.000 0.302 22 S C -1.082 173.750 174.600 0.387 0.000 1.082 22 S CA -0.536 57.827 58.200 0.272 0.000 1.009 22 S CB 1.834 65.128 63.200 0.157 0.000 1.069 22 S HN 0.770 nan 8.310 nan 0.000 0.500 23 c N 3.158 121.987 118.600 0.382 0.000 2.727 23 c HA 0.844 5.414 4.570 0.000 0.000 0.369 23 c C -0.012 174.240 174.090 0.269 0.000 1.067 23 c CA -0.039 56.468 56.329 0.297 0.000 1.273 23 c CB -0.145 42.481 42.510 0.194 0.000 1.778 23 c HN 1.261 nan 8.230 nan 0.000 0.467 24 R N 3.094 123.701 120.500 0.178 0.000 2.540 24 R HA 0.939 5.279 4.340 0.000 0.000 0.287 24 R C -0.043 176.336 176.300 0.131 0.000 0.980 24 R CA 0.162 56.346 56.100 0.140 0.000 0.966 24 R CB 1.247 31.599 30.300 0.087 0.000 1.106 24 R HN 2.110 nan 8.270 nan 0.000 0.480 25 A N 0.646 123.542 122.820 0.127 0.000 2.355 25 A HA 0.535 4.855 4.320 0.000 0.000 0.317 25 A C 1.079 178.698 177.584 0.059 0.000 1.094 25 A CA 0.088 52.183 52.037 0.097 0.000 0.764 25 A CB 1.578 20.664 19.000 0.143 0.000 1.230 25 A HN 1.562 nan 8.150 nan 0.000 0.448 26 S N 1.195 116.920 115.700 0.042 0.000 2.555 26 S HA 0.089 4.559 4.470 0.000 0.000 0.230 26 S C 0.475 175.089 174.600 0.022 0.000 0.978 26 S CA 0.747 58.965 58.200 0.030 0.000 0.934 26 S CB -0.228 62.988 63.200 0.027 0.000 0.766 26 S HN 0.726 nan 8.310 nan 0.000 0.533 27 Q N 0.412 120.226 119.800 0.024 0.000 2.391 27 Q HA 0.430 4.770 4.340 0.000 0.000 0.279 27 Q C -1.189 174.827 176.000 0.025 0.000 1.028 27 Q CA -0.511 55.303 55.803 0.018 0.000 0.836 27 Q CB 1.974 30.720 28.738 0.012 0.000 1.414 27 Q HN 0.198 nan 8.270 nan 0.000 0.397 28 S N 0.084 115.795 115.700 0.018 0.000 2.558 28 S HA 0.091 4.561 4.470 0.000 0.000 0.291 28 S C 0.552 175.173 174.600 0.035 0.000 1.306 28 S CA 0.336 58.550 58.200 0.024 0.000 1.056 28 S CB 0.265 63.468 63.200 0.004 0.000 0.836 28 S HN 0.612 nan 8.310 nan 0.000 0.504 29 V N 2.104 122.053 119.914 0.059 0.000 3.252 29 V HA 0.390 4.510 4.120 0.000 0.000 0.320 29 V C 0.744 176.799 176.094 -0.065 0.000 1.459 29 V CA 0.472 62.784 62.300 0.019 0.000 1.095 29 V CB -0.959 30.834 31.823 -0.049 0.000 0.997 29 V HN 1.045 nan 8.190 nan 0.000 0.469 30 S N 1.712 117.370 115.700 -0.070 0.000 4.138 30 S HA -0.358 4.112 4.470 0.000 0.000 0.574 30 S C 1.336 175.799 174.600 -0.228 0.000 1.895 30 S CA 2.301 60.361 58.200 -0.232 0.000 4.239 30 S CB -1.634 61.274 63.200 -0.487 0.000 0.264 30 S HN 1.048 nan 8.310 nan 0.000 0.489 31 S N 0.348 115.680 115.700 -0.613 0.000 2.539 31 S HA 0.308 4.778 4.470 0.000 0.000 0.221 31 S C -0.020 174.313 174.600 -0.446 0.000 0.987 31 S CA -0.085 57.883 58.200 -0.387 0.000 0.929 31 S CB 0.075 63.079 63.200 -0.326 0.000 0.832 31 S HN 0.560 nan 8.310 nan 0.000 0.492 32 Y N 2.121 122.219 120.300 -0.336 0.000 2.724 32 Y HA 0.489 5.039 4.550 0.000 0.000 0.354 32 Y C -0.145 175.121 175.900 -1.056 0.000 1.270 32 Y CA -0.548 57.035 58.100 -0.862 0.000 1.902 32 Y CB -0.336 37.625 38.460 -0.833 0.000 1.981 32 Y HN 0.134 nan 8.280 nan 0.000 0.428 33 L N 1.653 122.534 121.223 -0.570 0.000 2.455 33 L HA 0.921 5.261 4.340 0.000 0.000 0.264 33 L C -1.183 175.604 176.870 -0.139 0.000 0.968 33 L CA -0.543 53.982 54.840 -0.525 0.000 0.827 33 L CB 1.695 43.129 42.059 -1.042 0.000 1.317 33 L HN 0.271 nan 8.230 nan 0.000 0.407 34 A N 3.240 126.010 122.820 -0.085 0.000 2.435 34 A HA 0.805 5.125 4.320 0.000 0.000 0.304 34 A C -2.230 175.241 177.584 -0.188 0.000 1.064 34 A CA -0.434 51.608 52.037 0.008 0.000 0.727 34 A CB 0.965 20.059 19.000 0.156 0.000 1.284 34 A HN 0.692 nan 8.150 nan 0.000 0.415 35 W N 0.156 121.393 121.300 -0.105 0.000 2.666 35 W HA 0.693 5.353 4.660 0.000 0.000 0.334 35 W C -1.017 175.391 176.519 -0.186 0.000 1.051 35 W CA 0.047 57.385 57.345 -0.013 0.000 1.224 35 W CB 1.490 30.980 29.460 0.051 0.000 1.405 35 W HN 0.618 nan 8.180 nan 0.000 0.513 36 Y N 0.972 121.563 120.300 0.485 0.000 2.512 36 Y HA 0.361 4.911 4.550 0.000 0.000 0.348 36 Y C -0.085 175.969 175.900 0.256 0.000 0.990 36 Y CA -1.326 56.958 58.100 0.307 0.000 1.033 36 Y CB 2.264 40.865 38.460 0.235 0.000 1.259 36 Y HN 0.280 nan 8.280 nan 0.000 0.461 37 Q N 2.442 122.382 119.800 0.234 0.000 2.312 37 Q HA 0.414 4.754 4.340 0.000 0.000 0.263 37 Q C -1.579 174.397 176.000 -0.040 0.000 0.995 37 Q CA -0.844 54.898 55.803 -0.101 0.000 0.853 37 Q CB 1.976 30.602 28.738 -0.187 0.000 1.300 37 Q HN 0.784 nan 8.270 nan 0.000 0.448 38 Q N 3.292 123.025 119.800 -0.111 0.000 2.275 38 Q HA 0.324 4.664 4.340 0.000 0.000 0.266 38 Q C -1.366 174.607 176.000 -0.046 0.000 1.002 38 Q CA -0.641 55.149 55.803 -0.022 0.000 0.761 38 Q CB 1.429 30.220 28.738 0.089 0.000 1.255 38 Q HN 0.481 nan 8.270 nan 0.000 0.446 39 K N 3.459 123.844 120.400 -0.025 0.000 2.098 39 K HA 0.436 4.756 4.320 0.000 0.000 0.261 39 K C -2.492 174.112 176.600 0.006 0.000 0.987 39 K CA -1.927 54.357 56.287 -0.004 0.000 0.916 39 K CB 0.675 33.178 32.500 0.005 0.000 1.039 39 K HN 0.417 nan 8.250 nan 0.000 0.455 40 P HA -0.082 nan 4.420 nan 0.000 0.260 40 P C 0.402 177.705 177.300 0.006 0.000 1.172 40 P CA 0.982 64.091 63.100 0.015 0.000 0.760 40 P CB 0.103 31.815 31.700 0.019 0.000 0.773 41 G N 1.774 110.574 108.800 0.000 0.000 2.221 41 G HA2 -0.251 3.709 3.960 0.000 0.000 0.265 41 G HA3 -0.251 3.709 3.960 0.000 0.000 0.265 41 G C -0.182 174.710 174.900 -0.014 0.000 1.041 41 G CA -0.202 44.894 45.100 -0.008 0.000 0.807 41 G HN 0.601 nan 8.290 nan 0.000 0.502 42 Q N -1.376 118.413 119.800 -0.018 0.000 2.462 42 Q HA 0.694 5.034 4.340 0.000 0.000 0.285 42 Q C 0.058 176.033 176.000 -0.042 0.000 1.035 42 Q CA -0.480 55.309 55.803 -0.024 0.000 0.799 42 Q CB 2.028 30.758 28.738 -0.014 0.000 1.452 42 Q HN 0.884 nan 8.270 nan 0.000 0.404 43 A N 1.839 124.628 122.820 -0.051 0.000 2.407 43 A HA 0.496 4.816 4.320 0.000 0.000 0.248 43 A C -2.262 175.277 177.584 -0.075 0.000 1.082 43 A CA -0.920 51.067 52.037 -0.083 0.000 0.785 43 A CB -0.454 18.497 19.000 -0.082 0.000 1.020 43 A HN 0.344 nan 8.150 nan 0.000 0.489 44 P HA 0.136 nan 4.420 nan 0.000 0.264 44 P C -0.401 176.914 177.300 0.026 0.000 1.183 44 P CA 0.362 63.407 63.100 -0.091 0.000 0.763 44 P CB 0.320 31.810 31.700 -0.350 0.000 0.807 45 R N 3.568 124.167 120.500 0.164 0.000 2.437 45 R HA 0.411 4.751 4.340 0.000 0.000 0.310 45 R C -0.834 175.661 176.300 0.325 0.000 0.955 45 R CA -1.055 55.160 56.100 0.192 0.000 0.851 45 R CB 0.490 30.834 30.300 0.074 0.000 1.161 45 R HN 0.290 nan 8.270 nan 0.000 0.446 46 L N 5.836 127.256 121.223 0.329 0.000 2.534 46 L HA 0.064 4.404 4.340 0.000 0.000 0.271 46 L C -0.036 176.824 176.870 -0.017 0.000 1.178 46 L CA 0.673 55.547 54.840 0.055 0.000 0.907 46 L CB 0.533 42.633 42.059 0.069 0.000 1.164 46 L HN 0.894 nan 8.230 nan 0.000 0.482 47 L N 5.316 126.491 121.223 -0.079 0.000 2.262 47 L HA 0.298 4.638 4.340 0.000 0.000 0.197 47 L C 0.329 177.212 176.870 0.021 0.000 1.073 47 L CA 0.366 55.166 54.840 -0.067 0.000 0.800 47 L CB 0.015 42.007 42.059 -0.112 0.000 0.987 47 L HN 0.489 nan 8.230 nan 0.000 0.470 48 I N -1.079 119.532 120.570 0.069 0.000 2.722 48 I HA 0.263 4.433 4.170 0.000 0.000 0.295 48 I C -1.296 174.926 176.117 0.175 0.000 1.161 48 I CA -0.842 60.532 61.300 0.123 0.000 1.032 48 I CB 2.481 40.589 38.000 0.180 0.000 1.244 48 I HN -0.043 nan 8.210 nan 0.000 0.421 49 Y N 1.128 121.473 120.300 0.074 0.000 2.602 49 Y HA 0.612 5.162 4.550 0.000 0.000 0.342 49 Y C -0.142 175.851 175.900 0.155 0.000 1.029 49 Y CA -1.699 56.467 58.100 0.110 0.000 1.080 49 Y CB 0.662 39.160 38.460 0.065 0.000 1.284 49 Y HN 0.579 nan 8.280 nan 0.000 0.485 50 D N 1.158 121.758 120.400 0.333 0.000 2.686 50 D HA -0.167 4.473 4.640 0.000 0.000 0.235 50 D C 1.058 177.377 176.300 0.031 0.000 1.160 50 D CA 2.108 56.217 54.000 0.181 0.000 0.645 50 D CB -1.092 39.815 40.800 0.178 0.000 1.039 50 D HN 1.412 nan 8.370 nan 0.000 0.423 51 A N -1.252 121.591 122.820 0.038 0.000 2.617 51 A HA -0.378 3.942 4.320 0.000 0.000 0.236 51 A C 1.780 179.437 177.584 0.122 0.000 0.514 51 A CA 2.971 55.067 52.037 0.097 0.000 1.126 51 A CB -1.808 17.291 19.000 0.165 0.000 1.393 51 A HN 1.390 nan 8.150 nan 0.000 0.693 52 S N -1.392 114.317 115.700 0.014 0.000 2.817 52 S HA 0.291 4.761 4.470 0.000 0.000 0.262 52 S C -0.144 174.392 174.600 -0.107 0.000 1.051 52 S CA 0.392 58.585 58.200 -0.012 0.000 1.185 52 S CB -0.259 62.946 63.200 0.009 0.000 1.152 52 S HN 0.644 nan 8.310 nan 0.000 0.653 53 N N 2.414 120.951 118.700 -0.273 0.000 2.444 53 N HA 0.237 4.977 4.740 0.000 0.000 0.271 53 N C -0.584 174.733 175.510 -0.322 0.000 1.069 53 N CA -0.207 52.574 53.050 -0.448 0.000 0.965 53 N CB 1.138 38.956 38.487 -1.115 0.000 1.092 53 N HN 0.359 nan 8.380 nan 0.000 0.476 54 R N 1.764 122.191 120.500 -0.121 0.000 2.308 54 R HA 0.341 4.681 4.340 0.000 0.000 0.305 54 R C -0.268 176.098 176.300 0.110 0.000 1.053 54 R CA -0.468 55.637 56.100 0.008 0.000 0.957 54 R CB 0.638 30.960 30.300 0.037 0.000 1.022 54 R HN 0.546 nan 8.270 nan 0.000 0.461 55 A N 2.727 125.652 122.820 0.175 0.000 2.386 55 A HA 0.180 4.500 4.320 0.000 0.000 0.248 55 A C -0.016 177.648 177.584 0.133 0.000 1.082 55 A CA -0.178 51.995 52.037 0.226 0.000 0.789 55 A CB 0.318 19.420 19.000 0.170 0.000 1.025 55 A HN 0.847 nan 8.150 nan 0.000 0.490 56 T N -0.610 114.012 114.554 0.113 0.000 2.870 56 T HA 0.465 4.815 4.350 0.000 0.000 0.300 56 T C 1.174 175.911 174.700 0.060 0.000 0.989 56 T CA 0.460 62.607 62.100 0.078 0.000 1.139 56 T CB 0.752 69.657 68.868 0.062 0.000 0.920 56 T HN 2.422 nan 8.240 nan 0.000 0.537 57 G N 2.885 111.720 108.800 0.058 0.000 2.217 57 G HA2 -0.239 3.721 3.960 0.000 0.000 0.246 57 G HA3 -0.239 3.721 3.960 0.000 0.000 0.246 57 G C 0.107 175.043 174.900 0.060 0.000 0.990 57 G CA -0.049 45.082 45.100 0.052 0.000 0.627 57 G HN 1.432 nan 8.290 nan 0.000 0.522 58 I N 0.445 121.055 120.570 0.066 0.000 2.428 58 I HA 0.729 4.899 4.170 0.000 0.000 0.289 58 I C -1.937 174.259 176.117 0.132 0.000 1.019 58 I CA -2.494 58.853 61.300 0.080 0.000 1.351 58 I CB 0.979 38.991 38.000 0.020 0.000 1.412 58 I HN -0.095 nan 8.210 nan 0.000 0.513 59 P HA 0.143 nan 4.420 nan 0.000 0.269 59 P C 0.390 177.790 177.300 0.166 0.000 1.209 59 P CA -0.254 62.949 63.100 0.172 0.000 0.776 59 P CB 1.024 32.834 31.700 0.182 0.000 0.876 60 A N 3.599 126.466 122.820 0.078 0.000 2.076 60 A HA -0.223 4.097 4.320 0.000 0.000 0.220 60 A C 1.944 179.530 177.584 0.003 0.000 1.160 60 A CA 1.484 53.547 52.037 0.044 0.000 0.653 60 A CB -0.898 18.113 19.000 0.017 0.000 0.801 60 A HN 0.699 nan 8.150 nan 0.000 0.455 61 R N -1.754 118.710 120.500 -0.060 0.000 2.237 61 R HA 0.028 4.368 4.340 0.000 0.000 0.219 61 R C -0.436 175.692 176.300 -0.286 0.000 1.080 61 R CA 0.438 56.418 56.100 -0.200 0.000 0.995 61 R CB -0.477 29.641 30.300 -0.303 0.000 0.875 61 R HN 0.359 nan 8.270 nan 0.000 0.462 62 F N 2.079 121.989 119.950 -0.065 0.000 2.411 62 F HA 0.267 4.794 4.527 0.000 0.000 0.350 62 F C 0.358 176.103 175.800 -0.092 0.000 1.114 62 F CA -0.224 57.720 58.000 -0.093 0.000 1.135 62 F CB 1.620 40.586 39.000 -0.057 0.000 1.120 62 F HN 0.108 nan 8.300 nan 0.000 0.495 63 S N 1.888 117.615 115.700 0.045 0.000 2.550 63 S HA 0.864 5.334 4.470 0.000 0.000 0.270 63 S C -0.741 173.822 174.600 -0.063 0.000 1.145 63 S CA -0.860 57.338 58.200 -0.003 0.000 0.852 63 S CB 1.600 64.789 63.200 -0.017 0.000 1.119 63 S HN 0.868 nan 8.310 nan 0.000 0.465 64 G N 0.010 108.798 108.800 -0.020 0.000 2.454 64 G HA2 0.738 4.698 3.960 0.000 0.000 0.329 64 G HA3 0.738 4.698 3.960 0.000 0.000 0.329 64 G C -1.019 173.929 174.900 0.080 0.000 1.177 64 G CA -0.789 44.326 45.100 0.026 0.000 0.951 64 G HN 1.039 nan 8.290 nan 0.000 0.485 65 S N -1.251 114.544 115.700 0.158 0.000 2.547 65 S HA 0.848 5.318 4.470 0.000 0.000 0.270 65 S C -0.189 174.540 174.600 0.215 0.000 1.150 65 S CA 0.650 58.930 58.200 0.133 0.000 0.850 65 S CB 1.325 64.558 63.200 0.055 0.000 1.118 65 S HN 2.523 nan 8.310 nan 0.000 0.461 66 G N 1.359 110.222 108.800 0.105 0.000 2.440 66 G HA2 0.413 4.373 3.960 0.000 0.000 0.684 66 G HA3 0.413 4.373 3.960 0.000 0.000 0.684 66 G C -0.698 174.147 174.900 -0.093 0.000 1.309 66 G CA 0.144 45.205 45.100 -0.064 0.000 0.931 66 G HN 2.024 nan 8.290 nan 0.000 0.612 67 S N -1.185 114.239 115.700 -0.459 0.000 2.611 67 S HA 0.938 5.408 4.470 0.000 0.000 0.268 67 S C 1.204 175.537 174.600 -0.446 0.000 1.156 67 S CA 0.715 58.753 58.200 -0.270 0.000 0.817 67 S CB 1.254 64.382 63.200 -0.121 0.000 1.122 67 S HN 3.073 nan 8.310 nan 0.000 0.466 68 G N 1.591 110.291 108.800 -0.166 0.000 3.181 68 G HA2 -0.371 3.589 3.960 0.000 0.000 0.322 68 G HA3 -0.371 3.589 3.960 0.000 0.000 0.322 68 G C 0.865 175.714 174.900 -0.085 0.000 1.246 68 G CA 1.782 46.813 45.100 -0.115 0.000 0.989 68 G HN 2.288 nan 8.290 nan 0.000 0.607 69 T N -2.646 111.779 114.554 -0.214 0.000 3.058 69 T HA 0.516 4.866 4.350 0.000 0.000 0.278 69 T C -0.116 174.471 174.700 -0.188 0.000 0.974 69 T CA 1.010 63.057 62.100 -0.089 0.000 0.893 69 T CB 1.020 69.864 68.868 -0.040 0.000 1.138 69 T HN 0.479 nan 8.240 nan 0.000 0.529 70 D N 0.423 120.470 120.400 -0.587 0.000 2.620 70 D HA 0.635 5.275 4.640 0.000 0.000 0.252 70 D C -1.491 174.356 176.300 -0.754 0.000 1.207 70 D CA -0.397 53.342 54.000 -0.435 0.000 0.884 70 D CB 1.248 41.904 40.800 -0.239 0.000 1.262 70 D HN 0.159 nan 8.370 nan 0.000 0.552 71 F N 0.458 120.468 119.950 0.100 0.000 2.603 71 F HA 0.649 5.176 4.527 -0.000 0.000 0.317 71 F C 0.264 176.230 175.800 0.276 0.000 1.066 71 F CA -0.729 57.382 58.000 0.184 0.000 0.941 71 F CB 2.510 41.636 39.000 0.211 0.000 1.291 71 F HN -0.059 nan 8.300 nan 0.000 0.472 72 T N 2.659 117.478 114.554 0.442 0.000 2.928 72 T HA 0.445 4.795 4.350 0.000 0.000 0.296 72 T C -1.474 173.204 174.700 -0.037 0.000 1.000 72 T CA -0.420 61.803 62.100 0.206 0.000 0.989 72 T CB 1.514 70.422 68.868 0.068 0.000 1.005 72 T HN 0.489 nan 8.240 nan 0.000 0.442 73 L N 3.969 124.872 121.223 -0.533 0.000 2.264 73 L HA 0.644 4.984 4.340 0.000 0.000 0.289 73 L C -0.319 176.266 176.870 -0.476 0.000 1.044 73 L CA 0.348 54.640 54.840 -0.912 0.000 0.807 73 L CB 0.837 41.774 42.059 -1.870 0.000 1.192 73 L HN 0.618 nan 8.230 nan 0.000 0.425 74 T N 6.354 120.725 114.554 -0.306 0.000 2.807 74 T HA 0.587 4.937 4.350 0.000 0.000 0.279 74 T C -0.205 174.358 174.700 -0.228 0.000 0.993 74 T CA -0.188 61.779 62.100 -0.223 0.000 0.970 74 T CB 0.995 69.774 68.868 -0.148 0.000 0.950 74 T HN 0.414 nan 8.240 nan 0.000 0.441 75 I N 2.144 122.548 120.570 -0.276 0.000 2.355 75 I HA 0.249 4.419 4.170 0.000 0.000 0.288 75 I C 1.313 177.253 176.117 -0.296 0.000 0.999 75 I CA -0.501 60.566 61.300 -0.388 0.000 1.163 75 I CB 1.796 39.509 38.000 -0.478 0.000 1.316 75 I HN 0.599 nan 8.210 nan 0.000 0.454 76 S N 3.284 118.815 115.700 -0.281 0.000 2.359 76 S HA -0.101 4.369 4.470 0.000 0.000 0.224 76 S C 0.672 175.168 174.600 -0.172 0.000 1.035 76 S CA 1.526 59.611 58.200 -0.192 0.000 1.018 76 S CB -0.008 63.095 63.200 -0.163 0.000 0.876 76 S HN 0.851 nan 8.310 nan 0.000 0.448 77 S N -0.179 115.399 115.700 -0.204 0.000 2.603 77 S HA 0.503 4.973 4.470 0.000 0.000 0.274 77 S C -0.867 173.607 174.600 -0.212 0.000 1.168 77 S CA -0.955 57.144 58.200 -0.168 0.000 0.963 77 S CB 0.665 63.797 63.200 -0.114 0.000 1.078 77 S HN 0.221 nan 8.310 nan 0.000 0.477 78 L N 3.278 124.372 121.223 -0.214 0.000 2.490 78 L HA 0.249 4.589 4.340 0.000 0.000 0.274 78 L C 0.618 177.374 176.870 -0.190 0.000 1.201 78 L CA 0.218 54.892 54.840 -0.276 0.000 0.869 78 L CB 0.238 42.072 42.059 -0.375 0.000 1.123 78 L HN 0.689 nan 8.230 nan 0.000 0.484 79 E N 4.346 124.436 120.200 -0.182 0.000 2.222 79 E HA 0.227 4.577 4.350 0.000 0.000 0.272 79 E C -1.749 174.820 176.600 -0.051 0.000 0.982 79 E CA -1.931 54.421 56.400 -0.080 0.000 0.842 79 E CB 1.072 30.744 29.700 -0.047 0.000 1.144 79 E HN 0.300 nan 8.360 nan 0.000 0.397 80 P HA -0.212 nan 4.420 nan 0.000 0.216 80 P C 0.436 177.848 177.300 0.186 0.000 1.154 80 P CA 1.505 64.720 63.100 0.192 0.000 0.865 80 P CB 0.230 32.017 31.700 0.144 0.000 0.789 81 E N -0.960 119.303 120.200 0.106 0.000 2.510 81 E HA -0.134 4.216 4.350 0.000 0.000 0.202 81 E C 1.106 177.777 176.600 0.119 0.000 1.072 81 E CA 0.819 57.286 56.400 0.111 0.000 0.883 81 E CB -0.846 28.909 29.700 0.093 0.000 0.818 81 E HN 0.370 nan 8.360 nan 0.000 0.548 82 D N -0.355 120.072 120.400 0.044 0.000 2.346 82 D HA 0.007 4.647 4.640 0.000 0.000 0.206 82 D C -0.274 176.037 176.300 0.018 0.000 1.001 82 D CA 0.114 54.139 54.000 0.041 0.000 0.871 82 D CB 0.021 40.758 40.800 -0.105 0.000 0.943 82 D HN 0.176 nan 8.370 nan 0.000 0.518 83 F N 1.256 121.299 119.950 0.155 0.000 2.502 83 F HA 0.381 4.908 4.527 -0.000 0.000 0.371 83 F C 0.972 176.837 175.800 0.109 0.000 1.083 83 F CA -0.115 57.970 58.000 0.141 0.000 1.174 83 F CB 0.493 39.545 39.000 0.087 0.000 1.096 83 F HN -0.146 nan 8.300 nan 0.000 0.545 84 A N 2.069 125.050 122.820 0.269 0.000 2.410 84 A HA 0.683 5.003 4.320 0.000 0.000 0.300 84 A C -1.769 175.799 177.584 -0.026 0.000 1.077 84 A CA -0.861 51.204 52.037 0.047 0.000 0.610 84 A CB 0.456 19.382 19.000 -0.123 0.000 1.371 84 A HN 0.274 nan 8.150 nan 0.000 0.510 85 V N 0.201 119.994 119.914 -0.201 0.000 2.547 85 V HA 0.650 4.770 4.120 0.000 0.000 0.299 85 V C -1.269 174.573 176.094 -0.420 0.000 1.040 85 V CA -0.285 61.899 62.300 -0.193 0.000 0.913 85 V CB 1.205 32.937 31.823 -0.153 0.000 0.992 85 V HN 0.706 nan 8.190 nan 0.000 0.449 86 Y N 2.936 123.183 120.300 -0.088 0.000 2.391 86 Y HA 0.681 5.231 4.550 -0.000 0.000 0.341 86 Y C -0.716 175.209 175.900 0.042 0.000 0.965 86 Y CA -0.660 57.494 58.100 0.091 0.000 1.067 86 Y CB 1.893 40.466 38.460 0.188 0.000 1.199 86 Y HN 0.531 nan 8.280 nan 0.000 0.450 87 Y N 1.538 122.140 120.300 0.503 0.000 2.485 87 Y HA 0.577 5.127 4.550 0.000 0.000 0.345 87 Y C 0.166 176.247 175.900 0.302 0.000 0.998 87 Y CA -1.315 57.014 58.100 0.383 0.000 1.059 87 Y CB 1.474 40.113 38.460 0.300 0.000 1.234 87 Y HN 0.763 nan 8.280 nan 0.000 0.461 88 c N 0.431 119.105 118.600 0.123 0.000 2.335 88 c HA 0.826 5.396 4.570 0.000 0.000 0.363 88 c C -0.552 173.586 174.090 0.080 0.000 1.198 88 c CA -0.611 55.517 56.329 -0.335 0.000 2.279 88 c CB 0.691 42.599 42.510 -1.003 0.000 2.334 88 c HN 0.982 nan 8.230 nan 0.000 0.559 89 H N 0.900 119.856 119.070 -0.191 0.000 2.966 89 H HA 0.541 5.097 4.556 -0.000 0.000 0.347 89 H C -0.911 174.268 175.328 -0.247 0.000 1.048 89 H CA 0.039 55.943 56.048 -0.240 0.000 1.295 89 H CB 1.276 30.999 29.762 -0.066 0.000 1.744 89 H HN 0.913 nan 8.280 nan 0.000 0.513 90 Q N 3.508 122.906 119.800 -0.669 0.000 2.245 90 Q HA 0.312 4.652 4.340 0.000 0.000 0.256 90 Q C -1.169 174.426 176.000 -0.676 0.000 0.942 90 Q CA -0.656 54.773 55.803 -0.623 0.000 0.896 90 Q CB 1.181 29.690 28.738 -0.382 0.000 1.272 90 Q HN 0.733 nan 8.270 nan 0.000 0.442 91 Y N 0.478 120.490 120.300 -0.482 0.000 2.706 91 Y HA 0.595 5.145 4.550 -0.000 0.000 0.255 91 Y C 1.119 176.908 175.900 -0.184 0.000 1.163 91 Y CA -0.631 57.278 58.100 -0.319 0.000 1.174 91 Y CB 0.091 38.414 38.460 -0.228 0.000 1.200 91 Y HN 0.667 nan 8.280 nan 0.000 0.544 92 G N 0.627 109.285 108.800 -0.236 0.000 2.394 92 G HA2 0.067 4.027 3.960 0.000 0.000 0.214 92 G HA3 0.067 4.027 3.960 0.000 0.000 0.214 92 G C 0.340 175.190 174.900 -0.083 0.000 1.176 92 G CA 0.687 45.725 45.100 -0.103 0.000 0.786 92 G HN 0.315 nan 8.290 nan 0.000 0.533 93 S N -1.687 113.973 115.700 -0.066 0.000 2.568 93 S HA 0.565 5.035 4.470 0.000 0.000 0.293 93 S C -0.587 173.989 174.600 -0.041 0.000 1.089 93 S CA -0.478 57.697 58.200 -0.043 0.000 0.945 93 S CB 2.042 65.228 63.200 -0.024 0.000 1.077 93 S HN 0.178 nan 8.310 nan 0.000 0.485 94 T N 3.537 118.075 114.554 -0.027 0.000 2.845 94 T HA 0.526 4.876 4.350 0.000 0.000 0.288 94 T C -2.339 172.354 174.700 -0.010 0.000 0.980 94 T CA -1.533 60.558 62.100 -0.016 0.000 1.071 94 T CB 0.130 68.992 68.868 -0.011 0.000 0.941 94 T HN 0.397 nan 8.240 nan 0.000 0.487 95 P HA 0.325 nan 4.420 nan 0.000 0.278 95 P C -0.498 176.795 177.300 -0.012 0.000 1.238 95 P CA -0.593 62.507 63.100 0.001 0.000 0.794 95 P CB 0.606 32.313 31.700 0.013 0.000 0.955 96 L N 1.914 123.134 121.223 -0.004 0.000 2.453 96 L HA 0.280 4.620 4.340 0.000 0.000 0.272 96 L C 1.007 177.850 176.870 -0.045 0.000 1.182 96 L CA 0.139 54.958 54.840 -0.034 0.000 0.858 96 L CB -0.008 42.085 42.059 0.056 0.000 1.120 96 L HN 0.559 nan 8.230 nan 0.000 0.474 97 T N -1.006 113.466 114.554 -0.137 0.000 2.906 97 T HA 0.709 5.059 4.350 0.000 0.000 0.295 97 T C -0.738 173.864 174.700 -0.164 0.000 1.075 97 T CA -0.730 61.331 62.100 -0.065 0.000 1.005 97 T CB 1.765 70.627 68.868 -0.010 0.000 1.136 97 T HN 0.183 nan 8.240 nan 0.000 0.498 98 F N -0.038 119.984 119.950 0.119 0.000 2.546 98 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 98 F C 1.078 176.944 175.800 0.109 0.000 1.076 98 F CA -0.698 57.375 58.000 0.122 0.000 0.928 98 F CB 2.061 41.072 39.000 0.018 0.000 1.189 98 F HN 1.015 nan 8.300 nan 0.000 0.465 99 G N 0.125 109.130 108.800 0.342 0.000 2.616 99 G HA2 0.393 4.353 3.960 0.000 0.000 0.268 99 G HA3 0.393 4.353 3.960 0.000 0.000 0.268 99 G C 0.906 176.027 174.900 0.369 0.000 1.213 99 G CA -0.232 45.031 45.100 0.271 0.000 0.926 99 G HN 0.920 nan 8.290 nan 0.000 0.523 100 G N -1.547 107.414 108.800 0.269 0.000 2.712 100 G HA2 0.478 4.438 3.960 0.000 0.000 0.212 100 G HA3 0.478 4.438 3.960 0.000 0.000 0.212 100 G C 0.916 175.960 174.900 0.240 0.000 1.142 100 G CA 0.933 46.191 45.100 0.263 0.000 0.789 100 G HN 1.955 nan 8.290 nan 0.000 0.535 101 G N -1.691 107.184 108.800 0.126 0.000 2.697 101 G HA2 0.208 4.168 3.960 0.000 0.000 0.686 101 G HA3 0.208 4.168 3.960 0.000 0.000 0.686 101 G C -0.642 174.238 174.900 -0.034 0.000 1.179 101 G CA -0.439 44.531 45.100 -0.217 0.000 0.765 101 G HN 0.574 nan 8.290 nan 0.000 0.649 102 T N 1.571 116.131 114.554 0.011 0.000 2.812 102 T HA 0.590 4.940 4.350 0.000 0.000 0.282 102 T C 0.163 174.939 174.700 0.126 0.000 0.990 102 T CA -0.595 61.565 62.100 0.100 0.000 0.960 102 T CB 1.822 70.786 68.868 0.159 0.000 0.948 102 T HN 0.740 nan 8.240 nan 0.000 0.438 103 K N 2.286 122.757 120.400 0.118 0.000 2.240 103 K HA 0.678 4.998 4.320 0.000 0.000 0.271 103 K C -0.376 176.354 176.600 0.217 0.000 1.018 103 K CA -0.701 55.677 56.287 0.151 0.000 0.874 103 K CB 0.786 33.354 32.500 0.114 0.000 1.098 103 K HN 0.686 nan 8.250 nan 0.000 0.458 104 A N 4.421 127.422 122.820 0.301 0.000 2.309 104 A HA 0.188 4.508 4.320 0.000 0.000 0.290 104 A C -0.592 177.280 177.584 0.479 0.000 1.206 104 A CA -0.342 51.922 52.037 0.379 0.000 0.850 104 A CB 0.423 19.657 19.000 0.390 0.000 1.118 104 A HN 0.829 nan 8.150 nan 0.000 0.523 105 E N 3.222 123.659 120.200 0.394 0.000 2.248 105 E HA 0.398 4.748 4.350 0.000 0.000 0.267 105 E C -1.153 175.450 176.600 0.005 0.000 0.877 105 E CA -0.671 55.850 56.400 0.201 0.000 0.759 105 E CB 1.202 31.038 29.700 0.226 0.000 1.182 105 E HN 0.602 nan 8.360 nan 0.000 0.418 106 I N 4.087 124.412 120.570 -0.409 0.000 2.581 106 I HA -0.016 4.154 4.170 0.000 0.000 0.285 106 I C 0.797 176.787 176.117 -0.213 0.000 1.129 106 I CA 0.357 61.305 61.300 -0.586 0.000 1.397 106 I CB 0.102 37.685 38.000 -0.694 0.000 1.399 106 I HN 0.253 nan 8.210 nan 0.000 0.537 107 K N 7.915 128.255 120.400 -0.100 0.000 2.298 107 K HA 0.493 4.813 4.320 0.000 0.000 0.280 107 K C -0.236 176.208 176.600 -0.259 0.000 1.032 107 K CA -0.416 55.833 56.287 -0.063 0.000 0.958 107 K CB 0.735 33.278 32.500 0.071 0.000 0.978 107 K HN 0.696 nan 8.250 nan 0.000 0.472 108 R N 0.463 120.659 120.500 -0.508 0.000 2.906 108 R HA 0.369 4.709 4.340 0.000 0.000 0.258 108 R C -0.832 175.323 176.300 -0.243 0.000 1.156 108 R CA -0.825 55.030 56.100 -0.408 0.000 0.996 108 R CB -0.187 29.818 30.300 -0.493 0.000 1.259 108 R HN 0.648 nan 8.270 nan 0.000 0.462 109 T N -1.334 113.152 114.554 -0.115 0.000 2.813 109 T HA 0.321 4.671 4.350 0.000 0.000 0.297 109 T C 0.480 175.256 174.700 0.127 0.000 1.036 109 T CA -0.799 61.312 62.100 0.019 0.000 1.044 109 T CB 0.652 69.530 68.868 0.017 0.000 0.993 109 T HN 0.327 nan 8.240 nan 0.000 0.535 110 V N 1.592 121.612 119.914 0.176 0.000 2.585 110 V HA 0.492 4.612 4.120 0.000 0.000 0.296 110 V C 0.720 176.942 176.094 0.214 0.000 1.035 110 V CA -0.131 62.314 62.300 0.242 0.000 1.084 110 V CB -0.202 31.714 31.823 0.155 0.000 0.953 110 V HN 1.230 nan 8.190 nan 0.000 0.483 111 A N 4.443 127.442 122.820 0.298 0.000 2.353 111 A HA 0.834 5.154 4.320 0.000 0.000 0.299 111 A C -0.027 177.735 177.584 0.297 0.000 1.089 111 A CA -0.282 51.900 52.037 0.241 0.000 0.736 111 A CB 1.274 20.392 19.000 0.196 0.000 1.195 111 A HN 1.293 nan 8.150 nan 0.000 0.447 112 A N 4.285 127.236 122.820 0.218 0.000 2.388 112 A HA 0.718 5.038 4.320 0.000 0.000 0.257 112 A C -2.176 175.460 177.584 0.087 0.000 1.095 112 A CA -1.261 50.888 52.037 0.186 0.000 0.791 112 A CB -0.337 18.743 19.000 0.133 0.000 1.029 112 A HN 0.608 nan 8.150 nan 0.000 0.489 113 P HA 0.225 nan 4.420 nan 0.000 0.272 113 P C -0.555 176.734 177.300 -0.018 0.000 1.230 113 P CA -0.156 62.959 63.100 0.026 0.000 0.788 113 P CB 0.756 32.350 31.700 -0.177 0.000 0.949 114 S N 0.204 115.909 115.700 0.010 0.000 2.451 114 S HA 0.437 4.907 4.470 0.000 0.000 0.301 114 S C -0.014 174.407 174.600 -0.298 0.000 1.116 114 S CA -0.667 57.443 58.200 -0.150 0.000 1.093 114 S CB 0.947 64.102 63.200 -0.076 0.000 1.017 114 S HN 0.186 nan 8.310 nan 0.000 0.482 115 V N 3.493 123.089 119.914 -0.530 0.000 2.612 115 V HA 0.673 4.793 4.120 0.000 0.000 0.301 115 V C -0.916 174.696 176.094 -0.804 0.000 1.046 115 V CA -0.597 61.438 62.300 -0.440 0.000 0.946 115 V CB 0.717 32.371 31.823 -0.280 0.000 1.003 115 V HN 0.826 nan 8.190 nan 0.000 0.459 116 F N 3.127 123.019 119.950 -0.098 0.000 2.596 116 F HA 0.609 5.136 4.527 -0.000 0.000 0.311 116 F C -0.421 175.201 175.800 -0.296 0.000 1.116 116 F CA -0.423 57.440 58.000 -0.229 0.000 0.957 116 F CB 1.860 40.679 39.000 -0.301 0.000 1.250 116 F HN 0.334 nan 8.300 nan 0.000 0.444 117 I N 2.721 123.197 120.570 -0.158 0.000 2.493 117 I HA 0.614 4.784 4.170 0.000 0.000 0.298 117 I C -1.600 174.319 176.117 -0.330 0.000 0.998 117 I CA -0.718 60.541 61.300 -0.068 0.000 1.137 117 I CB 1.404 39.511 38.000 0.179 0.000 1.310 117 I HN 0.496 nan 8.210 nan 0.000 0.445 118 F N 7.302 127.378 119.950 0.211 0.000 2.518 118 F HA 0.533 5.060 4.527 0.000 0.000 0.323 118 F C -2.166 173.618 175.800 -0.027 0.000 1.129 118 F CA -2.020 56.013 58.000 0.055 0.000 0.920 118 F CB 1.513 40.536 39.000 0.037 0.000 1.160 118 F HN 0.270 nan 8.300 nan 0.000 0.440 119 P HA 0.212 nan 4.420 nan 0.000 0.276 119 P C -2.672 174.519 177.300 -0.182 0.000 1.252 119 P CA -1.622 61.216 63.100 -0.437 0.000 0.802 119 P CB 0.174 31.288 31.700 -0.977 0.000 1.035 120 P HA 0.055 nan 4.420 nan 0.000 0.275 120 P C -0.111 177.076 177.300 -0.188 0.000 1.227 120 P CA 0.074 63.028 63.100 -0.243 0.000 0.781 120 P CB 0.392 31.812 31.700 -0.467 0.000 0.906 121 S N 1.102 116.719 115.700 -0.138 0.000 2.586 121 S HA 0.160 4.630 4.470 0.000 0.000 0.274 121 S C 0.879 175.429 174.600 -0.083 0.000 1.281 121 S CA -0.612 57.531 58.200 -0.096 0.000 1.035 121 S CB 0.677 63.829 63.200 -0.080 0.000 0.962 121 S HN 0.357 nan 8.310 nan 0.000 0.512 122 D N 1.819 122.189 120.400 -0.050 0.000 2.221 122 D HA -0.129 4.511 4.640 0.000 0.000 0.204 122 D C 1.484 177.763 176.300 -0.034 0.000 0.982 122 D CA 1.457 55.439 54.000 -0.029 0.000 0.857 122 D CB -0.166 40.629 40.800 -0.009 0.000 0.934 122 D HN 0.725 nan 8.370 nan 0.000 0.475 123 E N 1.035 121.211 120.200 -0.041 0.000 2.049 123 E HA -0.217 4.133 4.350 0.000 0.000 0.198 123 E C 2.044 178.616 176.600 -0.046 0.000 1.007 123 E CA 0.986 57.363 56.400 -0.040 0.000 0.809 123 E CB -0.357 29.317 29.700 -0.043 0.000 0.749 123 E HN 0.349 nan 8.360 nan 0.000 0.450 124 Q N 0.199 119.961 119.800 -0.064 0.000 2.084 124 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 124 Q C 2.184 178.141 176.000 -0.072 0.000 0.978 124 Q CA 1.006 56.765 55.803 -0.074 0.000 0.844 124 Q CB -0.102 28.577 28.738 -0.099 0.000 0.898 124 Q HN 0.301 nan 8.270 nan 0.000 0.426 125 L N 0.836 122.014 121.223 -0.075 0.000 2.042 125 L HA -0.226 4.114 4.340 0.000 0.000 0.210 125 L C 2.812 179.667 176.870 -0.026 0.000 1.076 125 L CA 1.882 56.687 54.840 -0.057 0.000 0.749 125 L CB -0.757 41.283 42.059 -0.032 0.000 0.893 125 L HN 0.217 nan 8.230 nan 0.000 0.432 126 K N -0.153 120.235 120.400 -0.020 0.000 2.589 126 K HA -0.145 4.175 4.320 0.000 0.000 0.195 126 K C 1.961 178.552 176.600 -0.014 0.000 1.040 126 K CA 1.535 57.815 56.287 -0.012 0.000 0.950 126 K CB -1.004 31.489 32.500 -0.012 0.000 0.781 126 K HN 0.625 nan 8.250 nan 0.000 0.486 127 S N -2.868 112.818 115.700 -0.022 0.000 2.502 127 S HA 0.387 4.857 4.470 0.000 0.000 0.215 127 S C 1.775 176.365 174.600 -0.018 0.000 1.009 127 S CA 1.057 59.244 58.200 -0.022 0.000 0.908 127 S CB 0.332 63.515 63.200 -0.029 0.000 0.801 127 S HN 1.508 nan 8.310 nan 0.000 0.505 128 G N 0.031 108.821 108.800 -0.017 0.000 2.184 128 G HA2 -0.139 3.821 3.960 0.000 0.000 0.206 128 G HA3 -0.139 3.821 3.960 0.000 0.000 0.206 128 G C 0.077 174.968 174.900 -0.016 0.000 0.995 128 G CA 0.058 45.153 45.100 -0.008 0.000 0.651 128 G HN 0.691 nan 8.290 nan 0.000 0.511 129 T N 0.625 115.155 114.554 -0.039 0.000 2.841 129 T HA 0.756 5.106 4.350 0.000 0.000 0.283 129 T C -0.123 174.508 174.700 -0.114 0.000 1.000 129 T CA 0.393 62.459 62.100 -0.057 0.000 0.977 129 T CB 1.982 70.819 68.868 -0.051 0.000 0.979 129 T HN 1.398 nan 8.240 nan 0.000 0.446 130 A N 2.025 124.753 122.820 -0.153 0.000 2.287 130 A HA 0.751 5.071 4.320 0.000 0.000 0.317 130 A C -0.044 177.398 177.584 -0.236 0.000 1.220 130 A CA -0.657 51.197 52.037 -0.305 0.000 0.835 130 A CB 1.086 19.730 19.000 -0.593 0.000 1.180 130 A HN 0.629 nan 8.150 nan 0.000 0.500 131 S N 1.737 117.305 115.700 -0.221 0.000 2.498 131 S HA 0.567 5.037 4.470 0.000 0.000 0.317 131 S C -0.674 173.846 174.600 -0.134 0.000 1.090 131 S CA -0.368 57.739 58.200 -0.156 0.000 1.089 131 S CB 0.622 63.758 63.200 -0.107 0.000 0.997 131 S HN 0.660 nan 8.310 nan 0.000 0.470 132 V N 5.670 125.503 119.914 -0.136 0.000 2.398 132 V HA 0.556 4.676 4.120 0.000 0.000 0.286 132 V C -0.266 175.873 176.094 0.074 0.000 1.026 132 V CA -0.652 61.635 62.300 -0.021 0.000 0.868 132 V CB 1.573 33.375 31.823 -0.035 0.000 0.982 132 V HN 0.648 nan 8.190 nan 0.000 0.443 133 V N 3.888 123.995 119.914 0.322 0.000 2.495 133 V HA 0.451 4.571 4.120 0.000 0.000 0.298 133 V C -0.284 176.174 176.094 0.607 0.000 1.031 133 V CA -0.469 62.095 62.300 0.440 0.000 0.871 133 V CB 1.843 33.875 31.823 0.349 0.000 0.988 133 V HN 1.012 nan 8.190 nan 0.000 0.432 134 c N 6.766 125.714 118.600 0.581 0.000 2.369 134 c HA 0.710 5.280 4.570 0.000 0.000 0.322 134 c C -0.547 173.715 174.090 0.287 0.000 1.258 134 c CA -0.588 55.951 56.329 0.350 0.000 1.487 134 c CB 0.195 42.762 42.510 0.095 0.000 2.165 134 c HN 0.952 nan 8.230 nan 0.000 0.483 135 L N 6.375 127.762 121.223 0.274 0.000 2.313 135 L HA 0.694 5.034 4.340 0.000 0.000 0.283 135 L C -1.458 175.562 176.870 0.250 0.000 1.013 135 L CA -0.606 54.422 54.840 0.312 0.000 0.816 135 L CB 1.287 43.611 42.059 0.442 0.000 1.236 135 L HN 0.578 nan 8.230 nan 0.000 0.419 136 L N 4.862 126.222 121.223 0.229 0.000 2.287 136 L HA 0.454 4.795 4.340 0.000 0.000 0.287 136 L C -0.405 176.697 176.870 0.387 0.000 1.022 136 L CA -0.095 54.876 54.840 0.219 0.000 0.814 136 L CB 1.260 43.369 42.059 0.082 0.000 1.217 136 L HN 0.510 nan 8.230 nan 0.000 0.420 137 N N 2.576 121.486 118.700 0.350 0.000 2.407 137 N HA 0.438 5.178 4.740 0.000 0.000 0.277 137 N C -0.911 174.738 175.510 0.231 0.000 0.995 137 N CA -0.341 52.883 53.050 0.290 0.000 0.903 137 N CB 0.679 39.363 38.487 0.328 0.000 1.218 137 N HN 0.457 nan 8.380 nan 0.000 0.487 138 N N 1.673 120.422 118.700 0.081 0.000 2.699 138 N HA -0.205 4.535 4.740 0.000 0.000 0.257 138 N C -1.515 174.041 175.510 0.078 0.000 1.077 138 N CA 0.975 54.029 53.050 0.008 0.000 0.702 138 N CB -1.655 36.861 38.487 0.047 0.000 0.886 138 N HN 0.488 nan 8.380 nan 0.000 0.549 139 F N -1.815 118.190 119.950 0.091 0.000 2.575 139 F HA 0.853 5.380 4.527 -0.000 0.000 0.330 139 F C -0.287 175.679 175.800 0.277 0.000 1.056 139 F CA -1.376 56.665 58.000 0.068 0.000 0.964 139 F CB 1.419 40.282 39.000 -0.229 0.000 1.258 139 F HN 0.033 nan 8.300 nan 0.000 0.484 140 Y N 1.886 122.452 120.300 0.443 0.000 2.482 140 Y HA 0.502 5.052 4.550 0.000 0.000 0.334 140 Y C -2.878 173.288 175.900 0.444 0.000 1.091 140 Y CA -2.162 56.184 58.100 0.411 0.000 1.027 140 Y CB 2.446 41.046 38.460 0.233 0.000 1.306 140 Y HN 0.505 nan 8.280 nan 0.000 0.446 141 P HA 0.245 nan 4.420 nan 0.000 0.297 141 P C 0.102 177.336 177.300 -0.110 0.000 1.303 141 P CA 0.141 62.801 63.100 -0.734 0.000 0.753 141 P CB 0.546 31.858 31.700 -0.647 0.000 1.281 142 R N -1.010 119.269 120.500 -0.368 0.000 2.316 142 R HA 0.002 4.342 4.340 0.000 0.000 0.202 142 R C 0.725 176.994 176.300 -0.051 0.000 1.029 142 R CA 1.015 56.901 56.100 -0.358 0.000 1.018 142 R CB -1.361 28.418 30.300 -0.869 0.000 0.888 142 R HN 0.545 nan 8.270 nan 0.000 0.471 143 E N -0.045 120.136 120.200 -0.032 0.000 2.259 143 E HA 0.680 5.030 4.350 0.000 0.000 0.281 143 E C -0.615 175.996 176.600 0.018 0.000 1.027 143 E CA 0.405 56.789 56.400 -0.027 0.000 0.838 143 E CB 1.750 31.412 29.700 -0.063 0.000 1.066 143 E HN 0.538 nan 8.360 nan 0.000 0.401 144 A N 1.304 124.101 122.820 -0.038 0.000 2.582 144 A HA 0.690 5.010 4.320 0.000 0.000 0.297 144 A C -1.077 176.453 177.584 -0.091 0.000 1.059 144 A CA -0.646 51.340 52.037 -0.085 0.000 0.705 144 A CB 0.882 19.689 19.000 -0.322 0.000 1.279 144 A HN 0.461 nan 8.150 nan 0.000 0.404 145 K N 0.484 120.829 120.400 -0.091 0.000 2.182 145 K HA 0.809 5.129 4.320 0.000 0.000 0.262 145 K C -0.914 175.620 176.600 -0.111 0.000 0.957 145 K CA -0.452 55.787 56.287 -0.081 0.000 0.842 145 K CB 1.700 34.160 32.500 -0.066 0.000 1.099 145 K HN 1.546 nan 8.250 nan 0.000 0.438 146 V N 3.332 123.186 119.914 -0.100 0.000 2.588 146 V HA 0.470 4.590 4.120 0.000 0.000 0.304 146 V C -0.633 175.375 176.094 -0.142 0.000 1.042 146 V CA -0.742 61.466 62.300 -0.153 0.000 0.877 146 V CB 1.572 33.315 31.823 -0.134 0.000 0.996 146 V HN 0.947 nan 8.190 nan 0.000 0.425 147 Q N 2.936 122.602 119.800 -0.225 0.000 2.347 147 Q HA 0.446 4.786 4.340 0.000 0.000 0.271 147 Q C -1.735 174.110 176.000 -0.259 0.000 1.064 147 Q CA -0.565 55.150 55.803 -0.146 0.000 0.800 147 Q CB 3.035 31.724 28.738 -0.083 0.000 1.304 147 Q HN 0.709 nan 8.270 nan 0.000 0.438 148 W N 1.817 123.115 121.300 -0.002 0.000 2.417 148 W HA 0.452 5.112 4.660 0.000 0.000 0.317 148 W C -0.133 176.364 176.519 -0.036 0.000 1.121 148 W CA -0.324 57.022 57.345 0.001 0.000 1.208 148 W CB 1.256 30.734 29.460 0.031 0.000 1.253 148 W HN 0.266 nan 8.180 nan 0.000 0.533 149 K N 1.863 122.369 120.400 0.176 0.000 2.443 149 K HA 0.607 4.927 4.320 0.000 0.000 0.252 149 K C -1.489 175.073 176.600 -0.064 0.000 0.933 149 K CA -0.774 55.528 56.287 0.024 0.000 0.792 149 K CB 2.268 34.746 32.500 -0.035 0.000 1.185 149 K HN 0.173 nan 8.250 nan 0.000 0.425 150 V N 3.250 123.050 119.914 -0.190 0.000 2.380 150 V HA 0.189 4.309 4.120 0.000 0.000 0.286 150 V C -0.620 175.220 176.094 -0.424 0.000 1.015 150 V CA -0.827 61.209 62.300 -0.441 0.000 0.834 150 V CB 1.343 32.850 31.823 -0.527 0.000 1.009 150 V HN 0.886 nan 8.190 nan 0.000 0.428 151 D N 4.037 124.220 120.400 -0.361 0.000 2.708 151 D HA -0.246 4.394 4.640 0.000 0.000 0.236 151 D C 0.938 177.147 176.300 -0.151 0.000 1.146 151 D CA 1.506 55.379 54.000 -0.212 0.000 0.662 151 D CB -1.000 39.710 40.800 -0.150 0.000 1.059 151 D HN 1.063 nan 8.370 nan 0.000 0.428 152 N N -3.148 115.469 118.700 -0.139 0.000 2.946 152 N HA -0.254 4.486 4.740 0.000 0.000 0.207 152 N C 0.340 175.796 175.510 -0.090 0.000 0.906 152 N CA 1.008 54.000 53.050 -0.096 0.000 1.035 152 N CB -1.002 37.443 38.487 -0.071 0.000 0.998 152 N HN 0.460 nan 8.380 nan 0.000 0.595 153 A N 0.928 123.677 122.820 -0.119 0.000 2.454 153 A HA 0.481 4.801 4.320 0.000 0.000 0.260 153 A C 0.234 177.776 177.584 -0.069 0.000 1.106 153 A CA -0.145 51.833 52.037 -0.098 0.000 0.780 153 A CB 0.363 19.282 19.000 -0.135 0.000 1.044 153 A HN 0.294 nan 8.150 nan 0.000 0.498 154 L N 2.342 123.544 121.223 -0.034 0.000 2.397 154 L HA 0.294 4.634 4.340 0.000 0.000 0.271 154 L C -0.035 176.846 176.870 0.018 0.000 1.148 154 L CA 0.453 55.293 54.840 0.001 0.000 0.825 154 L CB 0.744 42.803 42.059 0.001 0.000 1.117 154 L HN 0.686 nan 8.230 nan 0.000 0.456 155 Q N 3.215 123.056 119.800 0.068 0.000 2.274 155 Q HA 0.497 4.837 4.340 0.000 0.000 0.260 155 Q C -0.932 175.111 176.000 0.073 0.000 0.974 155 Q CA -0.390 55.455 55.803 0.069 0.000 0.876 155 Q CB 1.831 30.633 28.738 0.107 0.000 1.297 155 Q HN 0.739 nan 8.270 nan 0.000 0.446 156 S N -0.531 115.196 115.700 0.045 0.000 2.542 156 S HA 0.623 5.093 4.470 0.000 0.000 0.293 156 S C 0.626 175.246 174.600 0.034 0.000 1.089 156 S CA 0.120 58.346 58.200 0.043 0.000 0.961 156 S CB 1.621 64.838 63.200 0.030 0.000 1.062 156 S HN 0.870 nan 8.310 nan 0.000 0.483 157 G N 2.524 111.346 108.800 0.038 0.000 2.205 157 G HA2 -0.317 3.643 3.960 0.000 0.000 0.269 157 G HA3 -0.317 3.643 3.960 0.000 0.000 0.269 157 G C 0.194 175.105 174.900 0.018 0.000 0.977 157 G CA 0.899 46.016 45.100 0.028 0.000 0.652 157 G HN 0.911 nan 8.290 nan 0.000 0.539 158 N N -0.954 117.752 118.700 0.010 0.000 2.282 158 N HA 0.384 5.124 4.740 0.000 0.000 0.240 158 N C 0.277 175.755 175.510 -0.053 0.000 1.182 158 N CA 0.244 53.282 53.050 -0.019 0.000 0.874 158 N CB 0.710 39.181 38.487 -0.027 0.000 1.126 158 N HN 0.565 nan 8.380 nan 0.000 0.516 159 S N -0.512 115.181 115.700 -0.012 0.000 2.595 159 S HA 0.443 4.913 4.470 0.000 0.000 0.281 159 S C -1.081 173.553 174.600 0.057 0.000 1.117 159 S CA -0.755 57.441 58.200 -0.006 0.000 0.873 159 S CB 2.482 65.700 63.200 0.030 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.119 119.962 119.800 0.072 0.000 2.394 160 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 160 Q C -1.336 174.735 176.000 0.118 0.000 1.089 160 Q CA -0.638 55.214 55.803 0.082 0.000 0.812 160 Q CB 2.615 31.385 28.738 0.053 0.000 1.353 160 Q HN 0.740 nan 8.270 nan 0.000 0.438 161 E N 0.699 120.964 120.200 0.107 0.000 2.187 161 E HA 0.460 4.810 4.350 0.000 0.000 0.268 161 E C -1.458 175.202 176.600 0.099 0.000 0.896 161 E CA -0.368 56.102 56.400 0.117 0.000 0.766 161 E CB 2.146 31.910 29.700 0.108 0.000 1.142 161 E HN 0.331 nan 8.360 nan 0.000 0.408 162 S N 2.428 118.194 115.700 0.110 0.000 2.532 162 S HA 0.591 5.061 4.470 0.000 0.000 0.299 162 S C -1.017 173.652 174.600 0.114 0.000 1.105 162 S CA -0.680 57.578 58.200 0.097 0.000 1.018 162 S CB 1.170 64.421 63.200 0.085 0.000 1.021 162 S HN 0.371 nan 8.310 nan 0.000 0.483 163 V N 2.386 122.364 119.914 0.107 0.000 2.914 163 V HA 0.914 5.034 4.120 0.000 0.000 0.314 163 V C -0.010 176.150 176.094 0.111 0.000 1.084 163 V CA -0.578 61.798 62.300 0.127 0.000 0.963 163 V CB 1.364 33.271 31.823 0.139 0.000 1.025 163 V HN 0.947 nan 8.190 nan 0.000 0.432 164 T N 0.704 115.326 114.554 0.113 0.000 2.902 164 T HA 0.589 4.939 4.350 0.000 0.000 0.280 164 T C 0.004 174.776 174.700 0.121 0.000 0.992 164 T CA -0.588 61.560 62.100 0.080 0.000 1.015 164 T CB 1.345 70.230 68.868 0.028 0.000 1.044 164 T HN 0.846 nan 8.240 nan 0.000 0.520 165 E N 0.775 121.011 120.200 0.060 0.000 2.405 165 E HA 0.132 4.482 4.350 0.000 0.000 0.253 165 E C 0.284 176.774 176.600 -0.184 0.000 1.257 165 E CA -0.402 56.016 56.400 0.030 0.000 0.960 165 E CB 0.329 30.041 29.700 0.020 0.000 1.077 165 E HN 0.643 nan 8.360 nan 0.000 0.512 166 Q N 0.993 120.592 119.800 -0.336 0.000 2.300 166 Q HA -0.025 4.315 4.340 0.000 0.000 0.280 166 Q C -0.499 175.322 176.000 -0.299 0.000 1.033 166 Q CA 0.274 55.756 55.803 -0.536 0.000 0.903 166 Q CB 0.299 28.764 28.738 -0.455 0.000 1.195 166 Q HN 0.321 nan 8.270 nan 0.000 0.386 167 D N 0.650 120.879 120.400 -0.286 0.000 2.450 167 D HA -0.066 4.574 4.640 0.000 0.000 0.247 167 D C 1.004 177.212 176.300 -0.153 0.000 1.162 167 D CA 0.331 54.226 54.000 -0.175 0.000 0.879 167 D CB 0.798 41.509 40.800 -0.148 0.000 1.163 167 D HN 0.510 nan 8.370 nan 0.000 0.472 168 S N 2.276 117.912 115.700 -0.107 0.000 2.442 168 S HA -0.196 4.274 4.470 0.000 0.000 0.236 168 S C 1.894 176.446 174.600 -0.081 0.000 1.007 168 S CA 1.210 59.358 58.200 -0.087 0.000 0.965 168 S CB -0.344 62.824 63.200 -0.053 0.000 0.773 168 S HN 0.537 nan 8.310 nan 0.000 0.504 169 K N 1.125 121.478 120.400 -0.078 0.000 2.354 169 K HA 0.175 4.495 4.320 0.000 0.000 0.194 169 K C 1.287 177.841 176.600 -0.076 0.000 1.045 169 K CA 0.820 57.069 56.287 -0.065 0.000 1.026 169 K CB -0.263 32.209 32.500 -0.047 0.000 0.866 169 K HN 0.771 nan 8.250 nan 0.000 0.530 170 D N -1.810 118.529 120.400 -0.101 0.000 2.480 170 D HA -0.054 4.586 4.640 0.000 0.000 0.276 170 D C 0.167 176.372 176.300 -0.160 0.000 1.294 170 D CA 1.050 54.985 54.000 -0.109 0.000 0.829 170 D CB -0.530 40.224 40.800 -0.077 0.000 1.242 170 D HN 0.517 nan 8.370 nan 0.000 0.513 171 S N -0.136 115.446 115.700 -0.196 0.000 3.631 171 S HA -0.204 4.266 4.470 0.000 0.000 0.366 171 S C 0.282 174.708 174.600 -0.289 0.000 0.993 171 S CA 1.190 59.226 58.200 -0.272 0.000 1.167 171 S CB -3.078 59.943 63.200 -0.299 0.000 0.909 171 S HN 0.870 nan 8.310 nan 0.000 0.478 172 T N -1.923 112.475 114.554 -0.260 0.000 2.927 172 T HA 0.794 5.144 4.350 0.000 0.000 0.286 172 T C -0.363 174.073 174.700 -0.439 0.000 1.040 172 T CA -0.924 61.051 62.100 -0.208 0.000 1.010 172 T CB 0.933 69.759 68.868 -0.069 0.000 1.177 172 T HN 0.392 nan 8.240 nan 0.000 0.546 173 Y N -0.572 119.502 120.300 -0.375 0.000 2.528 173 Y HA 0.698 5.248 4.550 -0.000 0.000 0.335 173 Y C 0.512 175.944 175.900 -0.780 0.000 1.093 173 Y CA -0.838 56.932 58.100 -0.551 0.000 1.134 173 Y CB 2.440 40.526 38.460 -0.623 0.000 1.253 173 Y HN 0.750 nan 8.280 nan 0.000 0.478 174 S N 1.750 117.307 115.700 -0.239 0.000 2.570 174 S HA 0.741 5.211 4.470 0.000 0.000 0.286 174 S C -1.737 172.952 174.600 0.148 0.000 1.099 174 S CA -0.773 57.397 58.200 -0.050 0.000 0.913 174 S CB 1.920 65.139 63.200 0.032 0.000 1.085 174 S HN 0.573 nan 8.310 nan 0.000 0.480 175 L N 2.283 123.699 121.223 0.322 0.000 2.455 175 L HA 0.777 5.117 4.340 0.000 0.000 0.264 175 L C -1.040 175.973 176.870 0.238 0.000 0.968 175 L CA -0.200 54.815 54.840 0.292 0.000 0.827 175 L CB 1.988 44.273 42.059 0.376 0.000 1.317 175 L HN 0.776 nan 8.230 nan 0.000 0.407 176 S N 2.165 117.982 115.700 0.195 0.000 2.502 176 S HA 0.685 5.155 4.470 0.000 0.000 0.304 176 S C -0.778 173.947 174.600 0.208 0.000 1.097 176 S CA -0.595 57.727 58.200 0.203 0.000 1.045 176 S CB 1.821 65.132 63.200 0.185 0.000 1.019 176 S HN 0.627 nan 8.310 nan 0.000 0.481 177 S N 1.847 117.707 115.700 0.268 0.000 2.454 177 S HA 0.707 5.177 4.470 0.000 0.000 0.306 177 S C -0.780 174.074 174.600 0.423 0.000 1.100 177 S CA -0.393 58.017 58.200 0.349 0.000 1.087 177 S CB 0.957 64.409 63.200 0.421 0.000 1.019 177 S HN 0.817 nan 8.310 nan 0.000 0.480 178 T N 5.037 119.747 114.554 0.261 0.000 2.815 178 T HA 0.413 4.763 4.350 0.000 0.000 0.289 178 T C -0.808 173.819 174.700 -0.121 0.000 1.000 178 T CA -0.395 61.766 62.100 0.101 0.000 0.958 178 T CB 0.941 69.844 68.868 0.058 0.000 0.944 178 T HN 0.533 nan 8.240 nan 0.000 0.442 179 L N 3.965 124.911 121.223 -0.462 0.000 2.289 179 L HA 0.651 4.991 4.340 0.000 0.000 0.285 179 L C -0.272 176.398 176.870 -0.332 0.000 1.049 179 L CA 0.297 54.742 54.840 -0.658 0.000 0.804 179 L CB 1.146 42.361 42.059 -1.407 0.000 1.195 179 L HN 0.552 nan 8.230 nan 0.000 0.428 180 T N 6.517 120.946 114.554 -0.207 0.000 2.792 180 T HA 0.675 5.025 4.350 0.000 0.000 0.280 180 T C -0.552 174.107 174.700 -0.067 0.000 0.990 180 T CA -0.342 61.688 62.100 -0.116 0.000 0.960 180 T CB 0.873 69.695 68.868 -0.077 0.000 0.939 180 T HN 0.475 nan 8.240 nan 0.000 0.439 181 L N 2.127 123.325 121.223 -0.042 0.000 2.409 181 L HA 0.575 4.915 4.340 0.000 0.000 0.262 181 L C 0.451 177.335 176.870 0.024 0.000 0.992 181 L CA -1.187 53.668 54.840 0.025 0.000 0.817 181 L CB 2.419 44.546 42.059 0.113 0.000 1.350 181 L HN 0.723 nan 8.230 nan 0.000 0.411 182 S N 0.429 116.160 115.700 0.053 0.000 2.572 182 S HA 0.093 4.563 4.470 0.000 0.000 0.279 182 S C 0.889 175.541 174.600 0.088 0.000 1.341 182 S CA -0.388 57.842 58.200 0.049 0.000 1.043 182 S CB 1.238 64.468 63.200 0.050 0.000 0.887 182 S HN 0.781 nan 8.310 nan 0.000 0.516 183 K N 1.833 122.271 120.400 0.063 0.000 2.173 183 K HA -0.212 4.108 4.320 0.000 0.000 0.207 183 K C 2.086 178.775 176.600 0.149 0.000 1.046 183 K CA 1.520 57.870 56.287 0.105 0.000 0.929 183 K CB -0.780 31.755 32.500 0.058 0.000 0.720 183 K HN 0.831 nan 8.250 nan 0.000 0.453 184 A N 1.416 124.296 122.820 0.100 0.000 1.873 184 A HA -0.162 4.158 4.320 0.000 0.000 0.215 184 A C 1.706 179.345 177.584 0.092 0.000 1.186 184 A CA 1.776 53.861 52.037 0.079 0.000 0.616 184 A CB -0.428 18.602 19.000 0.049 0.000 0.823 184 A HN 0.333 nan 8.150 nan 0.000 0.442 185 D N -1.543 118.932 120.400 0.125 0.000 2.117 185 D HA -0.159 4.481 4.640 0.000 0.000 0.197 185 D C 1.667 178.124 176.300 0.262 0.000 0.987 185 D CA 1.490 55.590 54.000 0.166 0.000 0.829 185 D CB -0.457 40.453 40.800 0.184 0.000 0.961 185 D HN 0.563 nan 8.370 nan 0.000 0.460 186 Y N 2.110 122.510 120.300 0.167 0.000 2.114 186 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 186 Y C 2.012 178.045 175.900 0.222 0.000 1.165 186 Y CA 1.585 59.822 58.100 0.230 0.000 1.148 186 Y CB 0.046 38.567 38.460 0.101 0.000 0.972 186 Y HN -0.119 nan 8.280 nan 0.000 0.504 187 E N 0.230 120.471 120.200 0.068 0.000 2.274 187 E HA -0.131 4.219 4.350 0.000 0.000 0.194 187 E C 1.813 178.358 176.600 -0.091 0.000 0.996 187 E CA 0.883 57.258 56.400 -0.041 0.000 0.840 187 E CB -0.153 29.569 29.700 0.037 0.000 0.772 187 E HN 0.564 nan 8.360 nan 0.000 0.491 188 K N -0.145 120.169 120.400 -0.145 0.000 2.439 188 K HA -0.007 4.313 4.320 0.000 0.000 0.197 188 K C 0.271 176.573 176.600 -0.498 0.000 1.041 188 K CA 0.520 56.602 56.287 -0.342 0.000 0.970 188 K CB 0.121 32.314 32.500 -0.511 0.000 0.773 188 K HN 0.207 nan 8.250 nan 0.000 0.479 189 H N -1.995 117.050 119.070 -0.042 0.000 2.894 189 H HA 0.206 4.762 4.556 -0.000 0.000 0.368 189 H C 0.360 175.645 175.328 -0.073 0.000 1.181 189 H CA -0.815 55.175 56.048 -0.096 0.000 1.146 189 H CB 2.094 31.746 29.762 -0.184 0.000 1.839 189 H HN -0.282 nan 8.280 nan 0.000 0.557 190 K N 0.119 120.528 120.400 0.015 0.000 2.362 190 K HA 0.271 4.591 4.320 0.000 0.000 0.203 190 K C -0.741 175.856 176.600 -0.004 0.000 1.198 190 K CA 0.380 56.683 56.287 0.027 0.000 0.908 190 K CB 0.892 33.395 32.500 0.006 0.000 1.236 190 K HN 0.313 nan 8.250 nan 0.000 0.487 191 V N 2.948 122.743 119.914 -0.197 0.000 2.334 191 V HA 0.361 4.481 4.120 0.000 0.000 0.281 191 V C -1.335 174.514 176.094 -0.408 0.000 1.016 191 V CA -0.785 61.391 62.300 -0.207 0.000 0.832 191 V CB 0.712 32.453 31.823 -0.136 0.000 0.999 191 V HN 0.088 nan 8.190 nan 0.000 0.439 192 Y N 3.078 123.118 120.300 -0.432 0.000 2.331 192 Y HA 0.762 5.312 4.550 -0.000 0.000 0.338 192 Y C 0.404 176.186 175.900 -0.197 0.000 0.976 192 Y CA -0.531 57.359 58.100 -0.349 0.000 1.137 192 Y CB 1.925 40.015 38.460 -0.616 0.000 1.172 192 Y HN 0.710 nan 8.280 nan 0.000 0.478 193 A N 2.157 125.024 122.820 0.078 0.000 2.455 193 A HA 0.741 5.061 4.320 0.000 0.000 0.300 193 A C -1.045 176.482 177.584 -0.096 0.000 1.040 193 A CA -0.815 51.223 52.037 0.001 0.000 0.697 193 A CB 0.396 19.361 19.000 -0.058 0.000 1.265 193 A HN 0.910 nan 8.150 nan 0.000 0.407 194 c N 1.259 119.680 118.600 -0.298 0.000 2.322 194 c HA 0.827 5.397 4.570 0.000 0.000 0.324 194 c C -0.161 173.722 174.090 -0.345 0.000 1.284 194 c CA -0.708 55.275 56.329 -0.576 0.000 1.606 194 c CB 0.205 42.057 42.510 -1.097 0.000 2.251 194 c HN 0.995 nan 8.230 nan 0.000 0.502 195 E N 2.354 122.375 120.200 -0.298 0.000 2.156 195 E HA 0.641 4.991 4.350 0.000 0.000 0.279 195 E C -1.306 175.169 176.600 -0.208 0.000 0.965 195 E CA -0.507 55.771 56.400 -0.203 0.000 0.789 195 E CB 1.464 31.076 29.700 -0.146 0.000 1.098 195 E HN 0.666 nan 8.360 nan 0.000 0.397 196 V N 4.257 124.064 119.914 -0.178 0.000 2.417 196 V HA 0.332 4.452 4.120 0.000 0.000 0.291 196 V C -0.268 175.753 176.094 -0.122 0.000 1.024 196 V CA -0.668 61.531 62.300 -0.170 0.000 0.861 196 V CB 1.793 33.501 31.823 -0.193 0.000 0.985 196 V HN 0.813 nan 8.190 nan 0.000 0.436 197 T N 4.159 118.650 114.554 -0.104 0.000 2.794 197 T HA 0.645 4.995 4.350 0.000 0.000 0.280 197 T C -0.912 173.774 174.700 -0.024 0.000 0.987 197 T CA -0.361 61.699 62.100 -0.066 0.000 0.993 197 T CB 0.879 69.707 68.868 -0.066 0.000 0.939 197 T HN 0.834 nan 8.240 nan 0.000 0.449 198 H N 1.047 120.035 119.070 -0.136 0.000 3.085 198 H HA 0.249 4.805 4.556 -0.000 0.000 0.356 198 H C 0.786 176.064 175.328 -0.083 0.000 1.178 198 H CA -0.720 55.245 56.048 -0.138 0.000 1.214 198 H CB 1.598 31.247 29.762 -0.189 0.000 1.881 198 H HN 0.595 nan 8.280 nan 0.000 0.538 199 Q N 2.099 121.558 119.800 -0.568 0.000 2.439 199 Q HA 0.006 4.346 4.340 0.000 0.000 0.211 199 Q C 1.157 177.054 176.000 -0.172 0.000 0.978 199 Q CA 1.435 57.044 55.803 -0.324 0.000 0.897 199 Q CB 0.152 28.705 28.738 -0.308 0.000 0.956 199 Q HN 0.667 nan 8.270 nan 0.000 0.483 200 G N 0.749 109.501 108.800 -0.080 0.000 2.813 200 G HA2 0.196 4.156 3.960 0.000 0.000 0.209 200 G HA3 0.196 4.156 3.960 0.000 0.000 0.209 200 G C 0.091 175.030 174.900 0.064 0.000 1.150 200 G CA -0.215 44.935 45.100 0.084 0.000 0.785 200 G HN 0.208 nan 8.290 nan 0.000 0.535 201 L N 0.456 121.702 121.223 0.039 0.000 2.316 201 L HA 0.373 4.713 4.340 0.000 0.000 0.280 201 L C 1.289 178.151 176.870 -0.014 0.000 1.006 201 L CA -0.557 54.290 54.840 0.011 0.000 0.836 201 L CB 2.014 44.076 42.059 0.006 0.000 1.221 201 L HN -0.107 nan 8.230 nan 0.000 0.418 202 S N 0.623 116.314 115.700 -0.016 0.000 2.365 202 S HA -0.094 4.376 4.470 0.000 0.000 0.225 202 S C 0.838 175.422 174.600 -0.028 0.000 1.039 202 S CA 1.239 59.425 58.200 -0.023 0.000 1.033 202 S CB 0.062 63.252 63.200 -0.018 0.000 0.887 202 S HN 0.681 nan 8.310 nan 0.000 0.447 203 S N 1.683 117.366 115.700 -0.028 0.000 2.475 203 S HA 0.495 4.965 4.470 0.000 0.000 0.298 203 S C -2.648 171.927 174.600 -0.042 0.000 1.119 203 S CA -1.222 56.958 58.200 -0.034 0.000 1.085 203 S CB 1.491 64.672 63.200 -0.032 0.000 1.028 203 S HN 0.080 nan 8.310 nan 0.000 0.489 204 P HA 0.141 nan 4.420 nan 0.000 0.265 204 P C -0.907 176.351 177.300 -0.071 0.000 1.193 204 P CA -0.215 62.847 63.100 -0.063 0.000 0.765 204 P CB 0.362 32.021 31.700 -0.068 0.000 0.823 205 V N 3.758 123.621 119.914 -0.086 0.000 2.644 205 V HA 0.388 4.508 4.120 0.000 0.000 0.295 205 V C 0.453 176.479 176.094 -0.114 0.000 1.053 205 V CA 0.199 62.441 62.300 -0.097 0.000 0.987 205 V CB 1.566 33.322 31.823 -0.111 0.000 1.006 205 V HN 0.545 nan 8.190 nan 0.000 0.472 206 T N 4.796 119.288 114.554 -0.104 0.000 2.881 206 T HA 0.478 4.828 4.350 0.000 0.000 0.290 206 T C -0.798 173.844 174.700 -0.096 0.000 1.000 206 T CA -0.870 61.164 62.100 -0.110 0.000 0.978 206 T CB 1.299 70.111 68.868 -0.094 0.000 0.997 206 T HN 0.506 nan 8.240 nan 0.000 0.443 207 K N 2.163 122.502 120.400 -0.102 0.000 2.259 207 K HA 0.825 5.145 4.320 0.000 0.000 0.252 207 K C -0.412 176.183 176.600 -0.008 0.000 0.936 207 K CA -0.827 55.424 56.287 -0.060 0.000 0.810 207 K CB 2.170 34.620 32.500 -0.085 0.000 1.143 207 K HN 0.789 nan 8.250 nan 0.000 0.427 208 S N 0.863 116.592 115.700 0.049 0.000 2.607 208 S HA 0.822 5.292 4.470 0.000 0.000 0.273 208 S C -0.938 173.781 174.600 0.200 0.000 1.148 208 S CA -0.958 57.288 58.200 0.078 0.000 0.833 208 S CB 1.154 64.355 63.200 0.001 0.000 1.130 208 S HN 0.543 nan 8.310 nan 0.000 0.470 209 F N -0.630 119.405 119.950 0.142 0.000 2.626 209 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 209 F C -1.219 174.686 175.800 0.175 0.000 1.088 209 F CA -1.071 57.009 58.000 0.133 0.000 0.949 209 F CB 1.020 40.097 39.000 0.128 0.000 1.322 209 F HN 0.483 nan 8.300 nan 0.000 0.461 210 N N 1.728 120.609 118.700 0.303 0.000 2.456 210 N HA 0.267 5.007 4.740 0.000 0.000 0.288 210 N C -0.940 174.814 175.510 0.408 0.000 1.059 210 N CA -0.685 52.498 53.050 0.221 0.000 0.946 210 N CB 1.845 40.415 38.487 0.138 0.000 1.150 210 N HN 0.728 nan 8.380 nan 0.000 0.479 211 R N 1.049 121.743 120.500 0.324 0.000 2.421 211 R HA 0.300 4.640 4.340 0.000 0.000 0.305 211 R C 0.085 176.492 176.300 0.179 0.000 1.039 211 R CA 0.378 56.659 56.100 0.300 0.000 1.003 211 R CB -0.345 29.991 30.300 0.060 0.000 0.959 211 R HN 0.794 nan 8.270 nan 0.000 0.427 212 G N 2.899 111.802 108.800 0.171 0.000 3.030 212 G HA2 0.210 4.170 3.960 0.000 0.000 0.233 212 G HA3 0.210 4.170 3.960 0.000 0.000 0.233 212 G C -0.025 174.930 174.900 0.092 0.000 1.091 212 G CA -0.274 44.890 45.100 0.107 0.000 1.113 212 G HN 1.391 nan 8.290 nan 0.000 0.556 213 A N 0.000 122.872 122.820 0.086 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.079 52.037 0.070 0.000 0.836 213 A CB 0.000 19.031 19.000 0.052 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486