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 1h5q_1_F DATA FIRST_RESID 3 DATA SEQUENCE PGFTISFVNK TIIVTGGNRG IGLAFTRAVA AAGANVAVIY RSAADAVEVT DATA SEQUENCE EKVGKEFGVK TKAYQCDVSN TDIVTKTIQQ IDADLGPISG LIANAGVSVV DATA SEQUENCE KPATELTHED FAFVYDVNVF GVFNTCRAVA KLWLQKQQKG SIVVTSSMSS DATA SEQUENCE QIINQSSLNG SLTQVFYNSS KAACSNLVKG LAAEWASAGI RVNALSPGYV DATA SEQUENCE NTDQTAHMDK KIRDHQASNI PLNRFAQPEE MTGQAILLLS DHATYMTGGE DATA SEQUENCE YFIDGGQLIW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.313 177.300 0.021 0.000 1.155 3 P CA 0.000 63.109 63.100 0.015 0.000 0.800 3 P CB 0.000 31.710 31.700 0.016 0.000 0.726 4 G N -0.569 108.253 108.800 0.036 0.000 2.337 4 G HA2 0.377 4.338 3.960 0.000 0.000 0.310 4 G HA3 0.377 4.338 3.960 0.000 0.000 0.310 4 G C -2.217 172.736 174.900 0.089 0.000 1.534 4 G CA -0.833 44.301 45.100 0.057 0.000 0.982 4 G HN 0.543 nan 8.290 nan 0.000 0.672 5 F N 1.967 121.885 119.950 -0.053 0.000 2.391 5 F HA 0.738 5.265 4.527 0.000 0.000 0.359 5 F C 0.119 175.870 175.800 -0.080 0.000 1.122 5 F CA -0.174 57.776 58.000 -0.083 0.000 1.120 5 F CB 1.574 40.500 39.000 -0.123 0.000 1.142 5 F HN 0.438 nan 8.300 nan 0.000 0.483 6 T N 7.658 121.906 114.554 -0.510 0.000 2.861 6 T HA 0.577 4.927 4.350 0.000 0.000 0.287 6 T C -0.574 173.822 174.700 -0.508 0.000 1.003 6 T CA -0.502 61.356 62.100 -0.403 0.000 0.977 6 T CB 1.396 70.143 68.868 -0.201 0.000 0.996 6 T HN 0.420 nan 8.240 nan 0.000 0.448 7 I N 2.371 122.676 120.570 -0.441 0.000 2.418 7 I HA 0.449 4.619 4.170 0.000 0.000 0.287 7 I C -0.075 175.751 176.117 -0.484 0.000 1.008 7 I CA -0.595 60.436 61.300 -0.448 0.000 1.104 7 I CB 1.818 39.536 38.000 -0.471 0.000 1.264 7 I HN 0.492 nan 8.210 nan 0.000 0.438 8 S N 5.628 121.084 115.700 -0.407 0.000 2.473 8 S HA 0.540 5.011 4.470 0.000 0.000 0.307 8 S C -0.359 174.108 174.600 -0.220 0.000 1.094 8 S CA -0.374 57.650 58.200 -0.293 0.000 1.070 8 S CB 0.650 63.768 63.200 -0.137 0.000 1.019 8 S HN 0.412 nan 8.310 nan 0.000 0.480 9 F N 3.659 123.587 119.950 -0.036 0.000 2.772 9 F HA 0.344 4.871 4.527 0.000 0.000 0.302 9 F C 0.378 176.166 175.800 -0.020 0.000 1.136 9 F CA -0.841 57.140 58.000 -0.031 0.000 1.322 9 F CB -0.044 38.939 39.000 -0.029 0.000 0.967 9 F HN 0.288 nan 8.300 nan 0.000 0.513 10 V N 1.985 121.975 119.914 0.126 0.000 2.673 10 V HA 0.005 4.125 4.120 0.000 0.000 0.303 10 V C 0.848 176.985 176.094 0.071 0.000 1.046 10 V CA 0.085 62.434 62.300 0.081 0.000 1.126 10 V CB 0.169 32.017 31.823 0.042 0.000 0.934 10 V HN 0.571 nan 8.190 nan 0.000 0.487 11 N N 2.024 120.759 118.700 0.057 0.000 2.782 11 N HA -0.171 4.570 4.740 0.000 0.000 0.251 11 N C -0.173 175.358 175.510 0.035 0.000 1.101 11 N CA 1.140 54.214 53.050 0.040 0.000 0.764 11 N CB -0.748 37.755 38.487 0.027 0.000 1.122 11 N HN 0.788 nan 8.380 nan 0.000 0.561 12 K N -0.056 120.371 120.400 0.045 0.000 2.328 12 K HA 0.547 4.867 4.320 0.000 0.000 0.246 12 K C -0.325 176.264 176.600 -0.017 0.000 0.955 12 K CA -0.438 55.853 56.287 0.007 0.000 0.817 12 K CB 1.833 34.337 32.500 0.006 0.000 1.208 12 K HN -0.161 nan 8.250 nan 0.000 0.432 13 T N 2.492 117.024 114.554 -0.038 0.000 2.807 13 T HA 0.467 4.817 4.350 0.000 0.000 0.279 13 T C -0.614 174.042 174.700 -0.075 0.000 0.993 13 T CA -0.637 61.443 62.100 -0.034 0.000 0.970 13 T CB 0.603 69.470 68.868 -0.002 0.000 0.950 13 T HN 0.242 nan 8.240 nan 0.000 0.441 14 I N 3.892 124.408 120.570 -0.090 0.000 2.433 14 I HA 0.467 4.637 4.170 0.000 0.000 0.292 14 I C 0.006 176.084 176.117 -0.065 0.000 1.001 14 I CA -1.016 60.216 61.300 -0.114 0.000 1.119 14 I CB 1.709 39.600 38.000 -0.182 0.000 1.289 14 I HN 0.590 nan 8.210 nan 0.000 0.438 15 I N 5.944 126.468 120.570 -0.077 0.000 2.353 15 I HA 0.371 4.541 4.170 0.000 0.000 0.293 15 I C -0.364 175.717 176.117 -0.060 0.000 0.992 15 I CA -0.711 60.544 61.300 -0.075 0.000 1.268 15 I CB 1.666 39.585 38.000 -0.135 0.000 1.387 15 I HN 0.135 nan 8.210 nan 0.000 0.478 16 V N 4.582 124.489 119.914 -0.011 0.000 2.409 16 V HA 0.230 4.350 4.120 0.000 0.000 0.290 16 V C 0.244 176.364 176.094 0.043 0.000 1.017 16 V CA -0.707 61.601 62.300 0.015 0.000 0.841 16 V CB 1.677 33.543 31.823 0.071 0.000 1.003 16 V HN 0.859 nan 8.190 nan 0.000 0.426 17 T N 0.762 115.327 114.554 0.018 0.000 2.897 17 T HA 0.523 4.873 4.350 0.000 0.000 0.294 17 T C 1.130 175.878 174.700 0.080 0.000 1.004 17 T CA 0.439 62.560 62.100 0.035 0.000 1.106 17 T CB 1.330 70.190 68.868 -0.013 0.000 0.949 17 T HN 1.927 nan 8.240 nan 0.000 0.520 18 G N 1.676 110.539 108.800 0.106 0.000 2.249 18 G HA2 -0.149 3.811 3.960 0.000 0.000 0.273 18 G HA3 -0.149 3.811 3.960 0.000 0.000 0.273 18 G C 0.751 175.732 174.900 0.136 0.000 1.036 18 G CA 0.028 45.202 45.100 0.125 0.000 0.824 18 G HN 1.479 nan 8.290 nan 0.000 0.504 19 G N -0.009 108.876 108.800 0.142 0.000 3.233 19 G HA2 0.228 4.188 3.960 0.000 0.000 0.227 19 G HA3 0.228 4.188 3.960 0.000 0.000 0.227 19 G C 1.189 176.154 174.900 0.109 0.000 1.175 19 G CA 0.756 45.939 45.100 0.138 0.000 0.781 19 G HN 0.746 nan 8.290 nan 0.000 0.542 20 N N 0.580 119.337 118.700 0.095 0.000 2.325 20 N HA 0.048 4.788 4.740 0.000 0.000 0.182 20 N C 0.787 176.319 175.510 0.037 0.000 1.088 20 N CA -0.185 52.892 53.050 0.044 0.000 0.879 20 N CB 0.497 38.975 38.487 -0.014 0.000 0.983 20 N HN 0.564 nan 8.380 nan 0.000 0.471 21 R N -2.193 118.341 120.500 0.055 0.000 2.747 21 R HA 0.516 4.856 4.340 0.000 0.000 0.272 21 R C 0.278 176.603 176.300 0.043 0.000 1.032 21 R CA -0.268 55.859 56.100 0.045 0.000 0.896 21 R CB 0.274 30.601 30.300 0.046 0.000 1.253 21 R HN -0.083 nan 8.270 nan 0.000 0.461 22 G N 0.988 109.807 108.800 0.031 0.000 2.582 22 G HA2 -0.347 3.614 3.960 0.000 0.000 0.288 22 G HA3 -0.347 3.614 3.960 0.000 0.000 0.288 22 G C 0.800 175.681 174.900 -0.032 0.000 1.247 22 G CA 0.467 45.577 45.100 0.017 0.000 0.972 22 G HN 0.646 nan 8.290 nan 0.000 0.557 23 I N 1.804 122.338 120.570 -0.060 0.000 2.361 23 I HA -0.053 4.117 4.170 0.000 0.000 0.251 23 I C 3.066 179.025 176.117 -0.264 0.000 1.133 23 I CA 1.658 62.825 61.300 -0.220 0.000 1.413 23 I CB -0.844 37.035 38.000 -0.202 0.000 1.073 23 I HN 0.635 nan 8.210 nan 0.000 0.424 24 G N 1.413 110.219 108.800 0.010 0.000 2.440 24 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 24 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 24 G C 1.656 176.628 174.900 0.120 0.000 1.154 24 G CA 0.583 45.790 45.100 0.180 0.000 0.767 24 G HN 0.271 nan 8.290 nan 0.000 0.552 25 L N 1.316 122.568 121.223 0.048 0.000 2.093 25 L HA 0.215 4.556 4.340 0.000 0.000 0.208 25 L C 3.000 179.883 176.870 0.022 0.000 1.085 25 L CA 1.932 56.801 54.840 0.049 0.000 0.755 25 L CB -0.680 41.402 42.059 0.039 0.000 0.904 25 L HN 0.227 nan 8.230 nan 0.000 0.435 26 A N -0.865 121.912 122.820 -0.071 0.000 1.902 26 A HA -0.201 4.119 4.320 0.000 0.000 0.217 26 A C 2.205 179.754 177.584 -0.057 0.000 1.181 26 A CA 1.894 53.863 52.037 -0.113 0.000 0.623 26 A CB -1.088 17.769 19.000 -0.238 0.000 0.818 26 A HN 0.499 nan 8.150 nan 0.000 0.443 27 F N 0.169 120.133 119.950 0.025 0.000 2.102 27 F HA -0.169 4.358 4.527 0.000 0.000 0.298 27 F C 2.849 178.650 175.800 0.002 0.000 1.105 27 F CA 1.393 59.403 58.000 0.016 0.000 1.239 27 F CB -0.630 38.381 39.000 0.017 0.000 0.991 27 F HN 0.139 nan 8.300 nan 0.000 0.474 28 T N -0.031 114.644 114.554 0.201 0.000 2.684 28 T HA -0.218 4.132 4.350 0.000 0.000 0.267 28 T C 1.928 176.650 174.700 0.037 0.000 1.036 28 T CA 1.502 63.668 62.100 0.111 0.000 1.148 28 T CB -0.306 68.626 68.868 0.108 0.000 0.863 28 T HN 0.201 nan 8.240 nan 0.000 0.436 29 R N 0.716 121.230 120.500 0.024 0.000 2.092 29 R HA 0.091 4.431 4.340 0.000 0.000 0.231 29 R C 2.793 178.920 176.300 -0.289 0.000 1.119 29 R CA 1.148 57.197 56.100 -0.086 0.000 0.970 29 R CB -0.392 29.951 30.300 0.072 0.000 0.864 29 R HN 0.352 nan 8.270 nan 0.000 0.440 30 A N 0.991 123.756 122.820 -0.092 0.000 1.873 30 A HA -0.128 4.193 4.320 0.000 0.000 0.215 30 A C 2.359 179.914 177.584 -0.048 0.000 1.186 30 A CA 1.714 53.715 52.037 -0.061 0.000 0.616 30 A CB -0.678 18.365 19.000 0.072 0.000 0.823 30 A HN 0.242 nan 8.150 nan 0.000 0.442 31 V N -2.433 117.502 119.914 0.035 0.000 2.548 31 V HA 0.015 4.135 4.120 0.000 0.000 0.249 31 V C 2.506 178.620 176.094 0.033 0.000 1.055 31 V CA 1.645 64.021 62.300 0.127 0.000 1.065 31 V CB -1.447 30.436 31.823 0.100 0.000 0.681 31 V HN 0.493 nan 8.190 nan 0.000 0.462 32 A N 1.010 123.752 122.820 -0.129 0.000 1.902 32 A HA 0.041 4.361 4.320 0.000 0.000 0.217 32 A C 2.500 179.882 177.584 -0.336 0.000 1.181 32 A CA 2.376 54.297 52.037 -0.193 0.000 0.623 32 A CB -1.118 17.751 19.000 -0.218 0.000 0.818 32 A HN 0.978 nan 8.150 nan 0.000 0.443 33 A N -0.357 122.053 122.820 -0.684 0.000 1.972 33 A HA 0.213 4.533 4.320 0.000 0.000 0.219 33 A C 2.256 179.764 177.584 -0.126 0.000 1.169 33 A CA 1.753 53.504 52.037 -0.477 0.000 0.635 33 A CB -0.731 17.991 19.000 -0.464 0.000 0.810 33 A HN 1.101 nan 8.150 nan 0.000 0.446 34 A N -1.972 120.796 122.820 -0.086 0.000 2.235 34 A HA 0.407 4.727 4.320 0.000 0.000 0.208 34 A C 1.751 179.339 177.584 0.007 0.000 1.172 34 A CA 1.237 53.234 52.037 -0.065 0.000 0.786 34 A CB -0.822 18.111 19.000 -0.112 0.000 0.804 34 A HN 1.828 nan 8.150 nan 0.000 0.479 35 G N -2.303 106.529 108.800 0.052 0.000 2.176 35 G HA2 0.118 4.079 3.960 0.000 0.000 0.232 35 G HA3 0.118 4.079 3.960 0.000 0.000 0.232 35 G C 0.423 175.399 174.900 0.127 0.000 0.986 35 G CA 0.148 45.300 45.100 0.087 0.000 0.643 35 G HN 1.536 nan 8.290 nan 0.000 0.522 36 A N 0.194 123.115 122.820 0.169 0.000 2.371 36 A HA 0.606 4.926 4.320 0.000 0.000 0.257 36 A C 0.506 178.129 177.584 0.066 0.000 1.089 36 A CA -0.170 51.937 52.037 0.118 0.000 0.794 36 A CB 0.272 19.305 19.000 0.056 0.000 1.029 36 A HN 0.348 nan 8.150 nan 0.000 0.488 37 N N 0.208 118.937 118.700 0.048 0.000 2.530 37 N HA 0.409 5.150 4.740 0.000 0.000 0.273 37 N C -0.840 174.694 175.510 0.040 0.000 1.173 37 N CA 0.003 53.084 53.050 0.051 0.000 0.967 37 N CB 1.473 39.989 38.487 0.048 0.000 1.109 37 N HN 0.322 nan 8.380 nan 0.000 0.453 38 V N 0.548 120.498 119.914 0.061 0.000 2.531 38 V HA 0.584 4.704 4.120 0.000 0.000 0.301 38 V C -0.151 176.005 176.094 0.104 0.000 1.034 38 V CA -1.124 61.212 62.300 0.061 0.000 0.865 38 V CB 1.521 33.383 31.823 0.064 0.000 0.995 38 V HN 0.742 nan 8.190 nan 0.000 0.424 39 A N 4.474 127.354 122.820 0.100 0.000 2.249 39 A HA 0.765 5.085 4.320 0.000 0.000 0.314 39 A C -0.533 177.152 177.584 0.170 0.000 1.290 39 A CA -0.451 51.700 52.037 0.189 0.000 0.893 39 A CB 0.868 19.901 19.000 0.055 0.000 1.165 39 A HN 0.703 nan 8.150 nan 0.000 0.530 40 V N 4.960 125.026 119.914 0.254 0.000 2.370 40 V HA 0.295 4.415 4.120 0.000 0.000 0.279 40 V C 0.034 176.319 176.094 0.318 0.000 1.029 40 V CA -0.091 62.342 62.300 0.223 0.000 0.870 40 V CB 0.996 32.924 31.823 0.175 0.000 0.984 40 V HN 0.765 nan 8.190 nan 0.000 0.451 41 I N 6.538 127.241 120.570 0.222 0.000 2.359 41 I HA 0.534 4.704 4.170 0.000 0.000 0.294 41 I C -0.455 175.806 176.117 0.239 0.000 0.987 41 I CA -0.463 60.952 61.300 0.193 0.000 1.225 41 I CB 1.220 39.246 38.000 0.043 0.000 1.366 41 I HN 0.771 nan 8.210 nan 0.000 0.466 42 Y N 4.121 124.466 120.300 0.075 0.000 2.677 42 Y HA 0.596 5.146 4.550 0.000 0.000 0.334 42 Y C 0.340 176.275 175.900 0.058 0.000 1.154 42 Y CA -1.128 57.008 58.100 0.061 0.000 1.070 42 Y CB 1.231 39.727 38.460 0.060 0.000 1.294 42 Y HN 0.383 nan 8.280 nan 0.000 0.475 43 R N 0.102 120.645 120.500 0.071 0.000 2.121 43 R HA 0.140 4.480 4.340 0.000 0.000 0.206 43 R C 0.597 176.921 176.300 0.041 0.000 1.094 43 R CA 1.374 57.463 56.100 -0.018 0.000 1.055 43 R CB 0.153 30.492 30.300 0.064 0.000 0.964 43 R HN 0.925 nan 8.270 nan 0.000 0.473 44 S N -1.651 114.202 115.700 0.254 0.000 2.702 44 S HA 0.316 4.786 4.470 0.000 0.000 0.257 44 S C -0.083 174.675 174.600 0.263 0.000 0.981 44 S CA -0.079 58.269 58.200 0.246 0.000 1.414 44 S CB 0.475 63.758 63.200 0.138 0.000 1.239 44 S HN 0.316 nan 8.310 nan 0.000 0.676 45 A N 1.902 124.885 122.820 0.271 0.000 2.561 45 A HA 0.643 4.963 4.320 0.000 0.000 0.251 45 A C 1.604 179.203 177.584 0.025 0.000 1.062 45 A CA 0.458 52.553 52.037 0.097 0.000 0.761 45 A CB -0.344 18.671 19.000 0.025 0.000 0.986 45 A HN 1.238 nan 8.150 nan 0.000 0.510 46 A N 2.481 125.316 122.820 0.026 0.000 2.019 46 A HA -0.102 4.218 4.320 0.000 0.000 0.219 46 A C 1.345 178.904 177.584 -0.041 0.000 1.164 46 A CA 1.771 53.813 52.037 0.009 0.000 0.644 46 A CB -0.248 18.762 19.000 0.017 0.000 0.805 46 A HN 0.897 nan 8.150 nan 0.000 0.449 47 D N -1.450 118.909 120.400 -0.068 0.000 2.440 47 D HA 0.419 5.059 4.640 0.000 0.000 0.216 47 D C 1.244 177.451 176.300 -0.155 0.000 1.150 47 D CA 0.574 54.523 54.000 -0.085 0.000 0.832 47 D CB -0.295 40.477 40.800 -0.046 0.000 0.992 47 D HN 0.232 nan 8.370 nan 0.000 0.502 48 A N 0.672 123.313 122.820 -0.298 0.000 1.908 48 A HA -0.112 4.208 4.320 0.000 0.000 0.218 48 A C 2.261 179.631 177.584 -0.356 0.000 1.181 48 A CA 1.512 53.267 52.037 -0.470 0.000 0.627 48 A CB -0.765 17.515 19.000 -1.201 0.000 0.818 48 A HN 0.173 nan 8.150 nan 0.000 0.445 49 V N 0.185 119.913 119.914 -0.309 0.000 2.295 49 V HA -0.296 3.824 4.120 0.000 0.000 0.246 49 V C 2.425 178.460 176.094 -0.098 0.000 1.049 49 V CA 2.397 64.601 62.300 -0.161 0.000 1.024 49 V CB -0.954 30.810 31.823 -0.098 0.000 0.648 49 V HN 0.684 nan 8.190 nan 0.000 0.447 50 E N -0.037 120.111 120.200 -0.085 0.000 2.038 50 E HA -0.203 4.147 4.350 0.000 0.000 0.195 50 E C 2.234 178.809 176.600 -0.041 0.000 1.000 50 E CA 1.680 58.049 56.400 -0.051 0.000 0.803 50 E CB -0.396 29.278 29.700 -0.043 0.000 0.750 50 E HN 0.436 nan 8.360 nan 0.000 0.448 51 V N 1.340 121.224 119.914 -0.051 0.000 2.287 51 V HA -0.287 3.834 4.120 0.000 0.000 0.248 51 V C 2.347 178.439 176.094 -0.004 0.000 1.053 51 V CA 2.294 64.579 62.300 -0.025 0.000 1.027 51 V CB -0.822 30.982 31.823 -0.032 0.000 0.646 51 V HN 0.359 nan 8.190 nan 0.000 0.447 52 T N -0.440 114.101 114.554 -0.022 0.000 2.746 52 T HA -0.188 4.162 4.350 0.000 0.000 0.267 52 T C 1.788 176.503 174.700 0.024 0.000 1.039 52 T CA 1.644 63.751 62.100 0.012 0.000 1.142 52 T CB -0.249 68.618 68.868 -0.001 0.000 0.866 52 T HN 0.623 nan 8.240 nan 0.000 0.444 53 E N 1.024 121.224 120.200 0.000 0.000 2.106 53 E HA -0.100 4.250 4.350 0.000 0.000 0.192 53 E C 2.276 178.886 176.600 0.015 0.000 0.984 53 E CA 0.863 57.266 56.400 0.005 0.000 0.806 53 E CB -0.097 29.597 29.700 -0.011 0.000 0.750 53 E HN 0.447 nan 8.360 nan 0.000 0.458 54 K N 0.547 120.953 120.400 0.011 0.000 2.209 54 K HA -0.090 4.230 4.320 0.000 0.000 0.204 54 K C 2.119 178.736 176.600 0.028 0.000 1.048 54 K CA 0.768 57.059 56.287 0.006 0.000 0.940 54 K CB 0.063 32.563 32.500 -0.001 0.000 0.729 54 K HN -0.025 nan 8.250 nan 0.000 0.451 55 V N 0.598 120.562 119.914 0.082 0.000 2.379 55 V HA -0.151 3.970 4.120 0.000 0.000 0.245 55 V C 2.349 178.572 176.094 0.214 0.000 1.044 55 V CA 2.163 64.577 62.300 0.191 0.000 1.036 55 V CB -0.800 31.148 31.823 0.208 0.000 0.664 55 V HN 0.473 nan 8.190 nan 0.000 0.453 56 G N -0.140 108.740 108.800 0.133 0.000 2.440 56 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 56 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 56 G C 1.667 176.616 174.900 0.082 0.000 1.154 56 G CA 0.863 46.033 45.100 0.117 0.000 0.767 56 G HN 0.480 nan 8.290 nan 0.000 0.552 57 K N 0.062 120.482 120.400 0.034 0.000 2.103 57 K HA -0.008 4.312 4.320 0.000 0.000 0.204 57 K C 2.337 178.900 176.600 -0.061 0.000 1.052 57 K CA 1.069 57.352 56.287 -0.007 0.000 0.945 57 K CB -0.101 32.387 32.500 -0.020 0.000 0.722 57 K HN 0.446 nan 8.250 nan 0.000 0.443 58 E N 0.273 120.394 120.200 -0.131 0.000 2.077 58 E HA -0.153 4.197 4.350 0.000 0.000 0.193 58 E C 0.923 177.219 176.600 -0.507 0.000 0.989 58 E CA 1.205 57.373 56.400 -0.385 0.000 0.800 58 E CB 0.076 29.412 29.700 -0.606 0.000 0.746 58 E HN 0.261 nan 8.360 nan 0.000 0.452 59 F N -0.653 119.312 119.950 0.024 0.000 2.664 59 F HA 0.345 4.872 4.527 0.000 0.000 0.303 59 F C 1.087 176.903 175.800 0.027 0.000 1.092 59 F CA 0.185 58.202 58.000 0.028 0.000 1.305 59 F CB 1.231 40.254 39.000 0.039 0.000 1.054 59 F HN 0.118 nan 8.300 nan 0.000 0.565 60 G N 1.972 110.849 108.800 0.128 0.000 2.314 60 G HA2 -0.138 3.822 3.960 0.000 0.000 0.292 60 G HA3 -0.138 3.822 3.960 0.000 0.000 0.292 60 G C -0.222 174.742 174.900 0.106 0.000 1.059 60 G CA 0.321 45.476 45.100 0.090 0.000 0.982 60 G HN 0.521 nan 8.290 nan 0.000 0.505 61 V N -4.403 115.585 119.914 0.123 0.000 3.141 61 V HA 0.869 4.989 4.120 0.000 0.000 0.312 61 V C 0.150 176.296 176.094 0.086 0.000 1.157 61 V CA -2.026 60.337 62.300 0.105 0.000 1.041 61 V CB 1.747 33.642 31.823 0.120 0.000 1.071 61 V HN 0.276 nan 8.190 nan 0.000 0.441 62 K N 1.971 122.414 120.400 0.072 0.000 2.258 62 K HA 0.631 4.952 4.320 0.000 0.000 0.284 62 K C -0.079 176.565 176.600 0.072 0.000 1.051 62 K CA 0.048 56.373 56.287 0.063 0.000 0.923 62 K CB 1.251 33.784 32.500 0.055 0.000 1.046 62 K HN 1.076 nan 8.250 nan 0.000 0.474 63 T N -0.089 114.506 114.554 0.068 0.000 2.896 63 T HA 0.587 4.937 4.350 0.000 0.000 0.297 63 T C -1.027 173.705 174.700 0.054 0.000 1.108 63 T CA -1.063 61.082 62.100 0.076 0.000 1.004 63 T CB 2.018 70.933 68.868 0.079 0.000 1.159 63 T HN 0.546 nan 8.240 nan 0.000 0.499 64 K N 0.189 120.631 120.400 0.070 0.000 2.557 64 K HA 0.658 4.979 4.320 0.000 0.000 0.261 64 K C -1.698 174.891 176.600 -0.019 0.000 0.932 64 K CA -0.802 55.465 56.287 -0.033 0.000 0.829 64 K CB 2.167 34.603 32.500 -0.107 0.000 1.358 64 K HN 1.039 nan 8.250 nan 0.000 0.430 65 A N 2.821 125.569 122.820 -0.121 0.000 2.312 65 A HA 0.675 4.995 4.320 0.000 0.000 0.326 65 A C -1.711 175.836 177.584 -0.062 0.000 1.172 65 A CA -0.397 51.676 52.037 0.059 0.000 0.821 65 A CB 0.332 19.365 19.000 0.056 0.000 1.166 65 A HN 0.564 nan 8.150 nan 0.000 0.493 66 Y N 0.455 120.904 120.300 0.248 0.000 2.338 66 Y HA 0.400 4.950 4.550 0.000 0.000 0.333 66 Y C 0.291 176.091 175.900 -0.167 0.000 0.968 66 Y CA -0.450 57.698 58.100 0.079 0.000 1.123 66 Y CB 1.930 40.395 38.460 0.008 0.000 1.165 66 Y HN 0.774 nan 8.280 nan 0.000 0.452 67 Q N 3.125 122.775 119.800 -0.250 0.000 2.296 67 Q HA 0.449 4.790 4.340 0.000 0.000 0.263 67 Q C -1.154 174.670 176.000 -0.295 0.000 1.026 67 Q CA 0.015 55.391 55.803 -0.712 0.000 0.912 67 Q CB 0.440 28.896 28.738 -0.469 0.000 1.198 67 Q HN 0.797 nan 8.270 nan 0.000 0.407 68 C N 5.278 124.410 119.300 -0.281 0.000 2.887 68 C HA 0.235 4.695 4.460 0.000 0.000 0.379 68 C C -1.100 173.830 174.990 -0.099 0.000 1.064 68 C CA -0.963 57.977 59.018 -0.129 0.000 1.282 68 C CB 0.916 28.605 27.740 -0.084 0.000 1.749 68 C HN 0.914 nan 8.230 nan 0.000 0.489 69 D N 3.509 123.872 120.400 -0.062 0.000 2.346 69 D HA 0.084 4.725 4.640 0.000 0.000 0.260 69 D C 1.488 177.785 176.300 -0.005 0.000 1.252 69 D CA 0.312 54.299 54.000 -0.020 0.000 0.895 69 D CB 1.493 42.297 40.800 0.007 0.000 1.097 69 D HN 0.739 nan 8.370 nan 0.000 0.489 70 V N 2.234 122.140 119.914 -0.013 0.000 3.078 70 V HA -0.142 3.978 4.120 0.000 0.000 0.265 70 V C 1.724 177.839 176.094 0.035 0.000 1.122 70 V CA 1.647 63.931 62.300 -0.026 0.000 1.141 70 V CB -0.911 30.879 31.823 -0.055 0.000 0.735 70 V HN 0.521 nan 8.190 nan 0.000 0.498 71 S N -0.324 115.440 115.700 0.108 0.000 2.603 71 S HA 0.055 4.525 4.470 0.000 0.000 0.220 71 S C 0.874 175.671 174.600 0.328 0.000 0.967 71 S CA 0.170 58.531 58.200 0.268 0.000 0.920 71 S CB -0.712 62.592 63.200 0.172 0.000 0.773 71 S HN 0.741 nan 8.310 nan 0.000 0.529 72 N N 0.918 119.736 118.700 0.197 0.000 2.424 72 N HA 0.209 4.950 4.740 0.000 0.000 0.271 72 N C 0.320 175.928 175.510 0.164 0.000 0.985 72 N CA 0.001 53.151 53.050 0.166 0.000 0.921 72 N CB 1.771 40.304 38.487 0.077 0.000 1.149 72 N HN 0.055 nan 8.380 nan 0.000 0.492 73 T N 2.356 117.044 114.554 0.223 0.000 2.622 73 T HA -0.137 4.213 4.350 0.000 0.000 0.266 73 T C 0.729 175.463 174.700 0.056 0.000 1.047 73 T CA 1.376 63.577 62.100 0.169 0.000 1.159 73 T CB -0.083 68.912 68.868 0.212 0.000 0.863 73 T HN 0.554 nan 8.240 nan 0.000 0.422 74 D N 0.775 121.203 120.400 0.047 0.000 2.144 74 D HA 0.027 4.667 4.640 0.000 0.000 0.200 74 D C 2.075 178.370 176.300 -0.008 0.000 0.978 74 D CA 0.654 54.662 54.000 0.013 0.000 0.833 74 D CB -0.352 40.456 40.800 0.015 0.000 0.961 74 D HN 0.388 nan 8.370 nan 0.000 0.470 75 I N 0.317 120.886 120.570 -0.002 0.000 2.394 75 I HA -0.184 3.986 4.170 0.000 0.000 0.251 75 I C 2.314 178.403 176.117 -0.047 0.000 1.136 75 I CA 0.441 61.729 61.300 -0.019 0.000 1.425 75 I CB -0.061 37.931 38.000 -0.012 0.000 1.079 75 I HN -0.120 nan 8.210 nan 0.000 0.425 76 V N 0.491 120.372 119.914 -0.055 0.000 2.358 76 V HA -0.244 3.876 4.120 0.000 0.000 0.246 76 V C 2.519 178.536 176.094 -0.130 0.000 1.047 76 V CA 2.316 64.553 62.300 -0.105 0.000 1.035 76 V CB -0.791 30.958 31.823 -0.123 0.000 0.658 76 V HN 0.442 nan 8.190 nan 0.000 0.452 77 T N -0.073 114.419 114.554 -0.104 0.000 2.684 77 T HA -0.241 4.109 4.350 0.000 0.000 0.267 77 T C 1.921 176.557 174.700 -0.106 0.000 1.036 77 T CA 1.746 63.779 62.100 -0.113 0.000 1.148 77 T CB -0.237 68.585 68.868 -0.076 0.000 0.863 77 T HN 0.480 nan 8.240 nan 0.000 0.436 78 K N 0.409 120.764 120.400 -0.075 0.000 2.097 78 K HA -0.049 4.271 4.320 0.000 0.000 0.206 78 K C 2.566 179.118 176.600 -0.079 0.000 1.049 78 K CA 1.374 57.625 56.287 -0.061 0.000 0.933 78 K CB -0.284 32.196 32.500 -0.032 0.000 0.717 78 K HN 0.230 nan 8.250 nan 0.000 0.442 79 T N 1.600 116.092 114.554 -0.103 0.000 2.777 79 T HA -0.050 4.301 4.350 0.000 0.000 0.266 79 T C 1.769 176.311 174.700 -0.263 0.000 1.040 79 T CA 0.786 62.792 62.100 -0.156 0.000 1.141 79 T CB -0.025 68.751 68.868 -0.154 0.000 0.868 79 T HN 0.032 nan 8.240 nan 0.000 0.444 80 I N 1.755 122.181 120.570 -0.240 0.000 2.226 80 I HA -0.124 4.047 4.170 0.000 0.000 0.245 80 I C 2.466 178.450 176.117 -0.222 0.000 1.100 80 I CA 1.335 62.472 61.300 -0.272 0.000 1.374 80 I CB -1.333 36.498 38.000 -0.282 0.000 1.057 80 I HN 0.377 nan 8.210 nan 0.000 0.413 81 Q N -0.096 119.605 119.800 -0.165 0.000 2.084 81 Q HA -0.275 4.065 4.340 0.000 0.000 0.202 81 Q C 2.245 178.191 176.000 -0.092 0.000 0.978 81 Q CA 1.594 57.327 55.803 -0.116 0.000 0.844 81 Q CB -0.208 28.479 28.738 -0.084 0.000 0.898 81 Q HN 0.384 nan 8.270 nan 0.000 0.426 82 Q N 0.958 120.707 119.800 -0.086 0.000 2.084 82 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 82 Q C 1.751 177.726 176.000 -0.041 0.000 0.978 82 Q CA 1.443 57.233 55.803 -0.021 0.000 0.844 82 Q CB -0.157 28.616 28.738 0.059 0.000 0.898 82 Q HN 0.419 nan 8.270 nan 0.000 0.426 83 I N 0.230 120.665 120.570 -0.225 0.000 2.226 83 I HA -0.245 3.926 4.170 0.000 0.000 0.245 83 I C 1.879 177.938 176.117 -0.096 0.000 1.100 83 I CA 1.565 62.719 61.300 -0.245 0.000 1.374 83 I CB -0.290 37.446 38.000 -0.440 0.000 1.057 83 I HN 0.289 nan 8.210 nan 0.000 0.413 84 D N 0.847 121.183 120.400 -0.106 0.000 2.144 84 D HA -0.157 4.484 4.640 0.000 0.000 0.199 84 D C 2.129 178.415 176.300 -0.023 0.000 0.984 84 D CA 1.369 55.333 54.000 -0.061 0.000 0.834 84 D CB 0.133 40.887 40.800 -0.076 0.000 0.955 84 D HN 0.305 nan 8.370 nan 0.000 0.465 85 A N 0.055 122.865 122.820 -0.016 0.000 1.929 85 A HA -0.095 4.225 4.320 0.000 0.000 0.216 85 A C 1.864 179.464 177.584 0.027 0.000 1.176 85 A CA 1.534 53.575 52.037 0.006 0.000 0.628 85 A CB -0.309 18.697 19.000 0.009 0.000 0.816 85 A HN 0.163 nan 8.150 nan 0.000 0.444 86 D N -0.390 120.041 120.400 0.051 0.000 2.120 86 D HA 0.040 4.680 4.640 0.000 0.000 0.202 86 D C 1.230 177.568 176.300 0.064 0.000 0.972 86 D CA 1.122 55.170 54.000 0.079 0.000 0.837 86 D CB -0.023 40.875 40.800 0.163 0.000 0.989 86 D HN 0.408 nan 8.370 nan 0.000 0.469 87 L N -0.228 121.028 121.223 0.055 0.000 3.184 87 L HA 0.363 4.703 4.340 0.000 0.000 0.283 87 L C 1.065 177.949 176.870 0.024 0.000 1.218 87 L CA -0.493 54.374 54.840 0.044 0.000 1.028 87 L CB 1.197 43.293 42.059 0.061 0.000 1.400 87 L HN -0.145 nan 8.230 nan 0.000 0.591 88 G N 1.494 110.303 108.800 0.014 0.000 2.664 88 G HA2 0.310 4.270 3.960 0.000 0.000 0.242 88 G HA3 0.310 4.270 3.960 0.000 0.000 0.242 88 G C -2.147 172.764 174.900 0.018 0.000 1.225 88 G CA -0.402 44.706 45.100 0.014 0.000 0.849 88 G HN -0.056 nan 8.290 nan 0.000 0.581 89 P HA 0.274 nan 4.420 nan 0.000 0.274 89 P C -0.233 177.107 177.300 0.067 0.000 1.231 89 P CA -0.350 62.778 63.100 0.046 0.000 0.790 89 P CB 1.195 32.916 31.700 0.036 0.000 0.951 90 I N 1.322 121.975 120.570 0.139 0.000 2.416 90 I HA 0.002 4.172 4.170 0.000 0.000 0.288 90 I C 1.333 177.630 176.117 0.300 0.000 1.051 90 I CA 0.265 61.668 61.300 0.173 0.000 1.375 90 I CB 0.526 38.588 38.000 0.103 0.000 1.407 90 I HN 0.313 nan 8.210 nan 0.000 0.516 91 S N 3.524 119.298 115.700 0.123 0.000 2.483 91 S HA 0.290 4.760 4.470 0.000 0.000 0.221 91 S C 0.620 175.232 174.600 0.020 0.000 1.030 91 S CA 0.123 58.317 58.200 -0.009 0.000 0.925 91 S CB 0.698 63.828 63.200 -0.118 0.000 0.795 91 S HN 0.872 nan 8.310 nan 0.000 0.511 92 G N 0.689 109.552 108.800 0.104 0.000 2.623 92 G HA2 0.596 4.556 3.960 0.000 0.000 0.290 92 G HA3 0.596 4.556 3.960 0.000 0.000 0.290 92 G C -2.361 172.570 174.900 0.052 0.000 1.437 92 G CA -0.616 44.543 45.100 0.099 0.000 0.798 92 G HN 0.175 nan 8.290 nan 0.000 0.488 93 L N -0.026 121.213 121.223 0.025 0.000 2.431 93 L HA 0.808 5.148 4.340 0.000 0.000 0.266 93 L C -1.293 175.514 176.870 -0.105 0.000 0.978 93 L CA -0.801 53.995 54.840 -0.073 0.000 0.822 93 L CB 1.904 43.887 42.059 -0.126 0.000 1.310 93 L HN 0.485 nan 8.230 nan 0.000 0.409 94 I N 5.075 125.562 120.570 -0.140 0.000 2.390 94 I HA 0.506 4.676 4.170 0.000 0.000 0.283 94 I C 0.048 176.086 176.117 -0.132 0.000 1.016 94 I CA -0.660 60.522 61.300 -0.197 0.000 1.151 94 I CB 1.806 39.613 38.000 -0.322 0.000 1.293 94 I HN 0.830 nan 8.210 nan 0.000 0.458 95 A N 5.560 128.311 122.820 -0.115 0.000 2.666 95 A HA 0.187 4.508 4.320 0.000 0.000 0.312 95 A C 0.850 178.403 177.584 -0.052 0.000 1.471 95 A CA -0.257 51.730 52.037 -0.084 0.000 1.134 95 A CB -0.317 18.629 19.000 -0.090 0.000 1.129 95 A HN 0.834 nan 8.150 nan 0.000 0.539 96 N N 2.363 121.058 118.700 -0.008 0.000 2.348 96 N HA 0.050 4.790 4.740 0.000 0.000 0.183 96 N C 0.723 176.273 175.510 0.068 0.000 1.094 96 N CA 0.619 53.708 53.050 0.065 0.000 0.885 96 N CB 0.226 38.818 38.487 0.174 0.000 1.065 96 N HN 0.586 nan 8.380 nan 0.000 0.472 97 A N 0.651 123.495 122.820 0.040 0.000 2.567 97 A HA 0.480 4.800 4.320 0.000 0.000 0.240 97 A C 0.524 178.117 177.584 0.014 0.000 1.053 97 A CA 0.737 52.796 52.037 0.036 0.000 0.755 97 A CB -0.226 18.784 19.000 0.017 0.000 0.978 97 A HN 0.416 nan 8.150 nan 0.000 0.507 98 G N -0.196 108.621 108.800 0.029 0.000 2.646 98 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 98 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 98 G C -0.858 174.065 174.900 0.038 0.000 1.445 98 G CA 0.166 45.278 45.100 0.021 0.000 0.814 98 G HN 2.066 nan 8.290 nan 0.000 0.495 99 V N -2.536 117.391 119.914 0.023 0.000 3.182 99 V HA 0.984 5.105 4.120 0.000 0.000 0.308 99 V C -0.368 175.819 176.094 0.155 0.000 1.240 99 V CA -0.548 61.771 62.300 0.031 0.000 1.063 99 V CB 1.359 33.055 31.823 -0.213 0.000 1.076 99 V HN 1.456 nan 8.190 nan 0.000 0.446 100 S N -0.323 115.485 115.700 0.180 0.000 2.618 100 S HA 0.889 5.359 4.470 0.000 0.000 0.277 100 S C -1.673 173.099 174.600 0.287 0.000 1.138 100 S CA -0.362 57.964 58.200 0.209 0.000 0.844 100 S CB 2.059 65.197 63.200 -0.102 0.000 1.127 100 S HN 1.361 nan 8.310 nan 0.000 0.474 101 V N 2.564 122.642 119.914 0.273 0.000 2.569 101 V HA 0.492 4.612 4.120 0.000 0.000 0.301 101 V C -0.885 175.289 176.094 0.133 0.000 1.044 101 V CA -0.625 61.815 62.300 0.234 0.000 0.874 101 V CB 1.703 33.713 31.823 0.311 0.000 1.002 101 V HN 0.694 nan 8.190 nan 0.000 0.424 102 V N 5.962 125.924 119.914 0.080 0.000 2.318 102 V HA 0.582 4.703 4.120 0.000 0.000 0.271 102 V C -0.022 176.089 176.094 0.029 0.000 1.030 102 V CA -0.384 61.942 62.300 0.044 0.000 0.844 102 V CB 0.834 32.677 31.823 0.033 0.000 1.015 102 V HN 0.886 nan 8.190 nan 0.000 0.460 103 K N 4.687 125.091 120.400 0.007 0.000 2.568 103 K HA 0.460 4.780 4.320 0.000 0.000 0.273 103 K C -3.052 173.530 176.600 -0.029 0.000 0.951 103 K CA -1.932 54.350 56.287 -0.007 0.000 0.854 103 K CB 2.739 35.235 32.500 -0.007 0.000 1.424 103 K HN 0.210 nan 8.250 nan 0.000 0.427 104 P HA -0.074 nan 4.420 nan 0.000 0.266 104 P C 0.105 177.371 177.300 -0.057 0.000 1.195 104 P CA 0.301 63.384 63.100 -0.028 0.000 0.768 104 P CB 0.655 32.346 31.700 -0.015 0.000 0.838 105 A N 3.384 126.164 122.820 -0.066 0.000 1.917 105 A HA -0.228 4.092 4.320 0.000 0.000 0.219 105 A C 2.007 179.546 177.584 -0.075 0.000 1.182 105 A CA 2.635 54.609 52.037 -0.104 0.000 0.633 105 A CB -2.058 16.902 19.000 -0.067 0.000 0.819 105 A HN 0.631 nan 8.150 nan 0.000 0.448 106 T N -2.348 112.184 114.554 -0.036 0.000 2.897 106 T HA -0.106 4.245 4.350 0.000 0.000 0.271 106 T C 1.197 175.891 174.700 -0.011 0.000 1.084 106 T CA 1.518 63.608 62.100 -0.017 0.000 1.123 106 T CB -0.202 68.661 68.868 -0.008 0.000 0.865 106 T HN 0.474 nan 8.240 nan 0.000 0.496 107 E N 0.640 120.829 120.200 -0.018 0.000 2.472 107 E HA 0.325 4.675 4.350 0.000 0.000 0.196 107 E C 0.634 177.241 176.600 0.011 0.000 1.033 107 E CA -0.148 56.251 56.400 -0.001 0.000 0.886 107 E CB -0.088 29.612 29.700 -0.001 0.000 0.944 107 E HN 0.565 nan 8.360 nan 0.000 0.492 108 L N 1.937 123.146 121.223 -0.024 0.000 2.456 108 L HA 0.059 4.399 4.340 0.000 0.000 0.272 108 L C 1.030 177.994 176.870 0.155 0.000 1.189 108 L CA 0.181 55.026 54.840 0.008 0.000 0.846 108 L CB 0.400 42.279 42.059 -0.300 0.000 1.111 108 L HN 0.018 nan 8.230 nan 0.000 0.475 109 T N -2.773 111.941 114.554 0.267 0.000 2.938 109 T HA 0.201 4.551 4.350 0.000 0.000 0.285 109 T C 0.893 175.826 174.700 0.389 0.000 1.028 109 T CA -0.640 61.620 62.100 0.267 0.000 1.005 109 T CB 1.288 70.273 68.868 0.196 0.000 1.157 109 T HN 0.517 nan 8.240 nan 0.000 0.550 110 H N 0.055 119.233 119.070 0.179 0.000 2.421 110 H HA -0.019 4.537 4.556 0.000 0.000 0.298 110 H C 2.003 177.455 175.328 0.206 0.000 1.087 110 H CA 2.227 58.358 56.048 0.137 0.000 1.330 110 H CB -0.051 29.735 29.762 0.041 0.000 1.388 110 H HN 0.943 nan 8.280 nan 0.000 0.526 111 E N 0.021 120.408 120.200 0.312 0.000 2.077 111 E HA -0.158 4.192 4.350 0.000 0.000 0.193 111 E C 1.433 178.220 176.600 0.312 0.000 0.989 111 E CA 1.378 57.916 56.400 0.230 0.000 0.800 111 E CB 0.131 29.916 29.700 0.141 0.000 0.746 111 E HN 0.401 nan 8.360 nan 0.000 0.452 112 D N 0.076 120.700 120.400 0.374 0.000 2.144 112 D HA -0.161 4.479 4.640 0.000 0.000 0.199 112 D C 1.689 178.330 176.300 0.567 0.000 0.984 112 D CA 0.805 55.093 54.000 0.480 0.000 0.834 112 D CB -0.455 40.655 40.800 0.516 0.000 0.955 112 D HN 0.248 nan 8.370 nan 0.000 0.465 113 F N 1.852 121.972 119.950 0.283 0.000 2.102 113 F HA -0.191 4.336 4.527 0.000 0.000 0.298 113 F C 2.283 178.118 175.800 0.058 0.000 1.105 113 F CA 1.766 59.627 58.000 -0.230 0.000 1.239 113 F CB -0.144 38.527 39.000 -0.549 0.000 0.991 113 F HN -0.060 nan 8.300 nan 0.000 0.474 114 A N 0.127 123.118 122.820 0.285 0.000 1.877 114 A HA -0.225 4.096 4.320 0.000 0.000 0.216 114 A C 2.121 179.793 177.584 0.147 0.000 1.186 114 A CA 1.631 53.773 52.037 0.175 0.000 0.620 114 A CB -1.638 17.473 19.000 0.186 0.000 0.822 114 A HN 0.558 nan 8.150 nan 0.000 0.443 115 F N 0.884 120.890 119.950 0.093 0.000 2.069 115 F HA -0.193 4.334 4.527 0.000 0.000 0.298 115 F C 2.249 178.094 175.800 0.076 0.000 1.113 115 F CA 2.160 60.215 58.000 0.091 0.000 1.214 115 F CB -0.523 38.549 39.000 0.121 0.000 0.978 115 F HN 0.035 nan 8.300 nan 0.000 0.474 116 V N -0.859 119.055 119.914 -0.000 0.000 2.270 116 V HA -0.298 3.822 4.120 0.000 0.000 0.245 116 V C 2.139 178.089 176.094 -0.241 0.000 1.043 116 V CA 2.022 64.239 62.300 -0.138 0.000 1.014 116 V CB -1.071 30.823 31.823 0.118 0.000 0.645 116 V HN 0.348 nan 8.190 nan 0.000 0.447 117 Y N 0.340 120.409 120.300 -0.385 0.000 2.314 117 Y HA -0.139 4.411 4.550 0.000 0.000 0.293 117 Y C 2.401 178.199 175.900 -0.169 0.000 1.129 117 Y CA 1.358 59.227 58.100 -0.384 0.000 1.201 117 Y CB -0.371 37.639 38.460 -0.751 0.000 0.999 117 Y HN 0.283 nan 8.280 nan 0.000 0.541 118 D N -0.933 119.468 120.400 0.002 0.000 2.218 118 D HA -0.124 4.516 4.640 0.000 0.000 0.204 118 D C 2.120 178.474 176.300 0.090 0.000 0.976 118 D CA 0.995 55.049 54.000 0.090 0.000 0.853 118 D CB 0.059 40.892 40.800 0.056 0.000 0.939 118 D HN 0.162 nan 8.370 nan 0.000 0.481 119 V N 0.536 120.411 119.914 -0.066 0.000 2.436 119 V HA -0.049 4.072 4.120 0.000 0.000 0.240 119 V C 1.728 177.762 176.094 -0.100 0.000 1.040 119 V CA 0.806 63.054 62.300 -0.087 0.000 1.052 119 V CB -0.285 31.429 31.823 -0.182 0.000 0.707 119 V HN 0.037 nan 8.190 nan 0.000 0.469 120 N N 0.085 118.680 118.700 -0.174 0.000 2.331 120 N HA -0.067 4.673 4.740 0.000 0.000 0.180 120 N C 1.313 176.707 175.510 -0.192 0.000 1.019 120 N CA 1.198 54.123 53.050 -0.208 0.000 0.881 120 N CB 0.157 38.449 38.487 -0.324 0.000 0.972 120 N HN 0.397 nan 8.380 nan 0.000 0.435 121 V N -1.173 118.654 119.914 -0.144 0.000 3.134 121 V HA 0.111 4.232 4.120 0.000 0.000 0.222 121 V C 1.497 177.635 176.094 0.074 0.000 1.247 121 V CA -0.057 62.210 62.300 -0.055 0.000 1.281 121 V CB -0.651 31.147 31.823 -0.042 0.000 1.169 121 V HN 0.011 nan 8.190 nan 0.000 0.512 122 F N 2.791 122.754 119.950 0.022 0.000 2.134 122 F HA 0.001 4.528 4.527 0.000 0.000 0.299 122 F C 2.136 178.011 175.800 0.125 0.000 1.097 122 F CA 1.967 60.031 58.000 0.107 0.000 1.264 122 F CB -0.785 38.260 39.000 0.075 0.000 1.001 122 F HN 0.147 nan 8.300 nan 0.000 0.479 123 G N -0.042 108.760 108.800 0.004 0.000 2.440 123 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 123 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 123 G C 1.779 176.576 174.900 -0.171 0.000 1.154 123 G CA 1.273 46.311 45.100 -0.103 0.000 0.767 123 G HN 0.351 nan 8.290 nan 0.000 0.552 124 V N 0.573 120.421 119.914 -0.111 0.000 2.261 124 V HA -0.144 3.976 4.120 0.000 0.000 0.246 124 V C 2.337 178.355 176.094 -0.126 0.000 1.047 124 V CA 1.970 64.208 62.300 -0.103 0.000 1.015 124 V CB -0.731 31.053 31.823 -0.066 0.000 0.642 124 V HN 0.418 nan 8.190 nan 0.000 0.446 125 F N 2.116 121.933 119.950 -0.223 0.000 2.091 125 F HA -0.269 4.258 4.527 0.000 0.000 0.299 125 F C 2.277 177.906 175.800 -0.285 0.000 1.103 125 F CA 2.396 60.266 58.000 -0.218 0.000 1.228 125 F CB -0.579 38.293 39.000 -0.213 0.000 0.984 125 F HN 0.244 nan 8.300 nan 0.000 0.477 126 N N -0.189 118.064 118.700 -0.744 0.000 2.084 126 N HA -0.169 4.572 4.740 0.000 0.000 0.190 126 N C 1.717 176.900 175.510 -0.546 0.000 1.030 126 N CA 2.366 54.935 53.050 -0.802 0.000 0.849 126 N CB -0.722 37.288 38.487 -0.795 0.000 1.012 126 N HN 0.386 nan 8.380 nan 0.000 0.423 127 T N -0.465 113.852 114.554 -0.395 0.000 2.708 127 T HA -0.103 4.247 4.350 0.000 0.000 0.266 127 T C 2.169 176.669 174.700 -0.333 0.000 1.037 127 T CA 1.297 63.211 62.100 -0.309 0.000 1.146 127 T CB -0.709 68.024 68.868 -0.224 0.000 0.865 127 T HN 0.360 nan 8.240 nan 0.000 0.435 128 C N 1.460 120.585 119.300 -0.292 0.000 2.432 128 C HA -0.005 4.456 4.460 0.000 0.000 0.277 128 C C 2.925 177.759 174.990 -0.260 0.000 1.249 128 C CA 0.354 59.262 59.018 -0.184 0.000 1.725 128 C CB -0.928 26.825 27.740 0.023 0.000 2.028 128 C HN 0.476 nan 8.230 nan 0.000 0.477 129 R N 1.595 121.861 120.500 -0.389 0.000 2.081 129 R HA -0.114 4.226 4.340 0.000 0.000 0.235 129 R C 2.202 178.244 176.300 -0.429 0.000 1.131 129 R CA 2.157 58.011 56.100 -0.410 0.000 0.960 129 R CB -0.762 29.083 30.300 -0.758 0.000 0.856 129 R HN 0.475 nan 8.270 nan 0.000 0.436 130 A N 0.390 122.957 122.820 -0.421 0.000 1.902 130 A HA -0.098 4.222 4.320 0.000 0.000 0.217 130 A C 2.464 179.770 177.584 -0.462 0.000 1.181 130 A CA 1.724 53.540 52.037 -0.369 0.000 0.623 130 A CB -0.603 18.207 19.000 -0.317 0.000 0.818 130 A HN 0.206 nan 8.150 nan 0.000 0.443 131 V N -0.223 119.341 119.914 -0.582 0.000 2.307 131 V HA -0.201 3.920 4.120 0.000 0.000 0.245 131 V C 3.053 178.515 176.094 -1.054 0.000 1.045 131 V CA 1.837 63.609 62.300 -0.880 0.000 1.024 131 V CB -1.241 29.975 31.823 -1.012 0.000 0.651 131 V HN 0.609 nan 8.190 nan 0.000 0.449 132 A N -0.340 121.950 122.820 -0.884 0.000 1.902 132 A HA -0.240 4.080 4.320 0.000 0.000 0.217 132 A C 2.303 179.535 177.584 -0.587 0.000 1.181 132 A CA 1.927 53.458 52.037 -0.844 0.000 0.623 132 A CB -0.442 17.573 19.000 -1.643 0.000 0.818 132 A HN 0.524 nan 8.150 nan 0.000 0.443 133 K N -0.996 119.107 120.400 -0.494 0.000 2.057 133 K HA -0.135 4.185 4.320 0.000 0.000 0.207 133 K C 1.934 178.394 176.600 -0.234 0.000 1.049 133 K CA 1.403 57.508 56.287 -0.304 0.000 0.931 133 K CB -0.384 31.977 32.500 -0.232 0.000 0.714 133 K HN 0.413 nan 8.250 nan 0.000 0.440 134 L N 0.387 121.433 121.223 -0.295 0.000 2.017 134 L HA -0.157 4.184 4.340 0.000 0.000 0.208 134 L C 1.890 178.717 176.870 -0.071 0.000 1.073 134 L CA 1.676 56.388 54.840 -0.213 0.000 0.745 134 L CB -0.556 41.320 42.059 -0.305 0.000 0.894 134 L HN 0.258 nan 8.230 nan 0.000 0.432 135 W N -0.120 121.055 121.300 -0.209 0.000 2.358 135 W HA -0.130 4.530 4.660 0.000 0.000 0.303 135 W C 2.539 178.953 176.519 -0.175 0.000 1.208 135 W CA 1.136 58.367 57.345 -0.190 0.000 1.274 135 W CB -1.101 28.224 29.460 -0.225 0.000 1.138 135 W HN 0.193 nan 8.180 nan 0.000 0.515 136 L N -0.227 121.007 121.223 0.018 0.000 2.083 136 L HA -0.234 4.106 4.340 0.000 0.000 0.209 136 L C 2.632 179.485 176.870 -0.027 0.000 1.083 136 L CA 1.656 56.472 54.840 -0.040 0.000 0.752 136 L CB -1.004 40.990 42.059 -0.109 0.000 0.899 136 L HN 0.038 nan 8.230 nan 0.000 0.433 137 Q N 0.734 120.512 119.800 -0.035 0.000 2.124 137 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 137 Q C 1.555 177.548 176.000 -0.013 0.000 0.977 137 Q CA 1.442 57.228 55.803 -0.029 0.000 0.850 137 Q CB 0.199 28.910 28.738 -0.044 0.000 0.901 137 Q HN 0.429 nan 8.270 nan 0.000 0.429 138 K N 0.082 120.485 120.400 0.005 0.000 2.387 138 K HA 0.071 4.391 4.320 0.000 0.000 0.198 138 K C -0.392 176.208 176.600 0.001 0.000 1.022 138 K CA 0.031 56.324 56.287 0.010 0.000 1.128 138 K CB 0.529 33.047 32.500 0.030 0.000 0.853 138 K HN 0.239 nan 8.250 nan 0.000 0.523 139 Q N 0.979 120.776 119.800 -0.004 0.000 2.451 139 Q HA -0.233 4.107 4.340 0.000 0.000 0.305 139 Q C -0.882 175.087 176.000 -0.052 0.000 1.345 139 Q CA 0.755 56.543 55.803 -0.025 0.000 0.854 139 Q CB -1.584 27.139 28.738 -0.025 0.000 1.162 139 Q HN 0.465 nan 8.270 nan 0.000 0.440 140 Q N 0.116 119.881 119.800 -0.059 0.000 2.257 140 Q HA 0.537 4.877 4.340 0.000 0.000 0.262 140 Q C -0.337 175.451 176.000 -0.353 0.000 0.997 140 Q CA -0.672 55.026 55.803 -0.174 0.000 0.873 140 Q CB 1.768 30.426 28.738 -0.132 0.000 1.312 140 Q HN 0.060 nan 8.270 nan 0.000 0.450 141 K N 0.026 120.148 120.400 -0.464 0.000 2.139 141 K HA 0.790 5.110 4.320 0.000 0.000 0.243 141 K C -0.374 175.604 176.600 -1.037 0.000 0.983 141 K CA -0.633 55.320 56.287 -0.556 0.000 0.890 141 K CB 1.593 33.895 32.500 -0.328 0.000 1.090 141 K HN 0.759 nan 8.250 nan 0.000 0.445 142 G N -0.488 107.669 108.800 -1.073 0.000 2.576 142 G HA2 0.370 4.330 3.960 0.000 0.000 0.290 142 G HA3 0.370 4.330 3.960 0.000 0.000 0.290 142 G C -1.724 172.838 174.900 -0.562 0.000 1.442 142 G CA -0.451 43.815 45.100 -1.391 0.000 0.792 142 G HN 0.356 nan 8.290 nan 0.000 0.491 143 S N -0.701 114.860 115.700 -0.232 0.000 2.557 143 S HA 0.752 5.222 4.470 0.000 0.000 0.291 143 S C -0.785 173.893 174.600 0.129 0.000 1.116 143 S CA -0.675 57.517 58.200 -0.012 0.000 0.992 143 S CB 0.783 63.952 63.200 -0.053 0.000 1.028 143 S HN 0.525 nan 8.310 nan 0.000 0.484 144 I N 4.255 124.908 120.570 0.140 0.000 2.406 144 I HA 0.495 4.666 4.170 0.000 0.000 0.290 144 I C -0.887 175.239 176.117 0.016 0.000 0.999 144 I CA -0.952 60.409 61.300 0.101 0.000 1.124 144 I CB 2.083 40.177 38.000 0.157 0.000 1.289 144 I HN 0.303 nan 8.210 nan 0.000 0.441 145 V N 6.995 126.877 119.914 -0.054 0.000 2.448 145 V HA 0.406 4.526 4.120 0.000 0.000 0.295 145 V C -0.131 175.894 176.094 -0.115 0.000 1.025 145 V CA -0.687 61.554 62.300 -0.099 0.000 0.859 145 V CB 2.155 33.867 31.823 -0.185 0.000 0.988 145 V HN 0.386 nan 8.190 nan 0.000 0.431 146 V N 3.498 123.362 119.914 -0.082 0.000 2.398 146 V HA 0.341 4.461 4.120 0.000 0.000 0.286 146 V C 0.413 176.467 176.094 -0.066 0.000 1.026 146 V CA -0.449 61.806 62.300 -0.076 0.000 0.868 146 V CB 2.051 33.838 31.823 -0.060 0.000 0.982 146 V HN 0.928 nan 8.190 nan 0.000 0.443 147 T N 4.029 118.559 114.554 -0.041 0.000 2.738 147 T HA 0.202 4.552 4.350 0.000 0.000 0.294 147 T C 0.623 175.320 174.700 -0.006 0.000 0.914 147 T CA 0.352 62.467 62.100 0.025 0.000 1.052 147 T CB 0.937 69.883 68.868 0.129 0.000 0.897 147 T HN 0.763 nan 8.240 nan 0.000 0.522 148 S N 2.791 118.473 115.700 -0.030 0.000 3.757 148 S HA 0.762 5.232 4.470 0.000 0.000 0.190 148 S C 0.277 174.857 174.600 -0.033 0.000 0.948 148 S CA -0.248 57.910 58.200 -0.070 0.000 1.592 148 S CB 0.679 63.817 63.200 -0.103 0.000 0.656 148 S HN 0.724 nan 8.310 nan 0.000 0.640 149 S N -1.199 114.486 115.700 -0.025 0.000 2.680 149 S HA 0.178 4.648 4.470 0.000 0.000 0.284 149 S C 0.378 175.043 174.600 0.108 0.000 1.055 149 S CA 0.090 58.313 58.200 0.038 0.000 0.849 149 S CB 0.190 63.417 63.200 0.045 0.000 1.068 149 S HN 0.745 nan 8.310 nan 0.000 0.453 150 M N 1.968 121.654 119.600 0.144 0.000 2.446 150 M HA 0.085 4.565 4.480 0.000 0.000 0.263 150 M C 1.254 177.599 176.300 0.075 0.000 1.066 150 M CA 1.926 57.337 55.300 0.186 0.000 1.087 150 M CB -0.702 31.913 32.600 0.024 0.000 1.406 150 M HN 0.377 nan 8.290 nan 0.000 0.459 151 S N 1.353 117.082 115.700 0.048 0.000 2.537 151 S HA -0.085 4.385 4.470 0.000 0.000 0.240 151 S C 2.023 176.637 174.600 0.024 0.000 0.981 151 S CA 1.326 59.555 58.200 0.048 0.000 0.948 151 S CB -0.548 62.728 63.200 0.128 0.000 0.759 151 S HN 0.829 nan 8.310 nan 0.000 0.531 152 S N 0.842 116.566 115.700 0.039 0.000 2.474 152 S HA -0.021 4.450 4.470 0.000 0.000 0.235 152 S C 1.606 176.243 174.600 0.061 0.000 0.997 152 S CA 0.505 58.726 58.200 0.034 0.000 0.949 152 S CB -0.071 63.162 63.200 0.054 0.000 0.766 152 S HN 0.373 nan 8.310 nan 0.000 0.517 153 Q N 0.514 120.351 119.800 0.062 0.000 2.431 153 Q HA 0.478 4.819 4.340 0.000 0.000 0.244 153 Q C 0.941 176.942 176.000 0.001 0.000 0.880 153 Q CA 0.424 56.237 55.803 0.016 0.000 0.954 153 Q CB 0.603 29.300 28.738 -0.067 0.000 1.105 153 Q HN 0.834 nan 8.270 nan 0.000 0.558 154 I N -3.018 117.556 120.570 0.006 0.000 3.145 154 I HA 0.514 4.684 4.170 0.000 0.000 0.313 154 I C -0.697 175.450 176.117 0.050 0.000 1.122 154 I CA -1.394 59.919 61.300 0.021 0.000 0.987 154 I CB 1.803 39.806 38.000 0.006 0.000 1.236 154 I HN -0.328 nan 8.210 nan 0.000 0.453 155 I N 2.676 123.286 120.570 0.068 0.000 2.359 155 I HA 0.346 4.517 4.170 0.000 0.000 0.294 155 I C -0.171 176.013 176.117 0.111 0.000 0.987 155 I CA -0.298 61.057 61.300 0.092 0.000 1.225 155 I CB 0.786 38.837 38.000 0.086 0.000 1.366 155 I HN 0.687 nan 8.210 nan 0.000 0.466 156 N N 4.754 123.536 118.700 0.136 0.000 2.467 156 N HA 0.279 5.019 4.740 0.000 0.000 0.262 156 N C -0.397 175.233 175.510 0.201 0.000 1.234 156 N CA -0.367 52.799 53.050 0.193 0.000 0.952 156 N CB 0.737 39.355 38.487 0.218 0.000 1.158 156 N HN 0.469 nan 8.380 nan 0.000 0.463 157 Q N -0.311 119.646 119.800 0.262 0.000 2.306 157 Q HA 0.360 4.700 4.340 0.000 0.000 0.265 157 Q C 0.043 176.188 176.000 0.241 0.000 1.022 157 Q CA -0.601 55.343 55.803 0.235 0.000 0.853 157 Q CB 1.795 30.730 28.738 0.328 0.000 1.327 157 Q HN 0.799 nan 8.270 nan 0.000 0.449 158 S N -0.731 115.048 115.700 0.132 0.000 2.497 158 S HA 0.133 4.603 4.470 0.000 0.000 0.221 158 S C 0.670 175.235 174.600 -0.059 0.000 1.037 158 S CA 0.255 58.505 58.200 0.084 0.000 0.920 158 S CB 0.341 63.566 63.200 0.041 0.000 0.800 158 S HN 0.589 nan 8.310 nan 0.000 0.505 159 S N 0.401 115.935 115.700 -0.278 0.000 2.688 159 S HA 0.641 5.112 4.470 0.000 0.000 0.275 159 S C -1.056 173.079 174.600 -0.775 0.000 1.175 159 S CA -0.996 56.780 58.200 -0.706 0.000 0.818 159 S CB 0.596 63.614 63.200 -0.304 0.000 1.157 159 S HN 0.361 nan 8.310 nan 0.000 0.482 160 L N 3.013 123.857 121.223 -0.630 0.000 2.584 160 L HA 0.302 4.642 4.340 0.000 0.000 0.272 160 L C 1.046 177.877 176.870 -0.066 0.000 1.195 160 L CA 1.429 56.172 54.840 -0.160 0.000 0.920 160 L CB -1.312 40.718 42.059 -0.049 0.000 1.173 160 L HN 0.991 nan 8.230 nan 0.000 0.489 161 N N 2.489 121.201 118.700 0.020 0.000 2.708 161 N HA -0.165 4.575 4.740 0.000 0.000 0.251 161 N C 0.028 175.542 175.510 0.006 0.000 1.123 161 N CA 0.625 53.688 53.050 0.022 0.000 0.739 161 N CB -0.705 37.786 38.487 0.007 0.000 1.113 161 N HN 0.911 nan 8.380 nan 0.000 0.561 162 G N 0.107 108.903 108.800 -0.007 0.000 2.626 162 G HA2 0.447 4.407 3.960 0.000 0.000 0.304 162 G HA3 0.447 4.407 3.960 0.000 0.000 0.304 162 G C -0.476 174.438 174.900 0.023 0.000 1.385 162 G CA -0.034 45.059 45.100 -0.011 0.000 0.957 162 G HN 0.198 nan 8.290 nan 0.000 0.504 163 S N 1.304 117.026 115.700 0.037 0.000 2.562 163 S HA 0.161 4.631 4.470 0.000 0.000 0.281 163 S C 0.372 175.009 174.600 0.061 0.000 1.333 163 S CA -0.505 57.731 58.200 0.060 0.000 1.052 163 S CB 0.604 63.835 63.200 0.052 0.000 0.884 163 S HN 0.711 nan 8.310 nan 0.000 0.506 164 L N 6.161 127.439 121.223 0.091 0.000 2.363 164 L HA 0.322 4.662 4.340 0.000 0.000 0.286 164 L C 0.570 177.483 176.870 0.072 0.000 1.106 164 L CA 0.102 54.994 54.840 0.087 0.000 0.859 164 L CB 0.151 42.285 42.059 0.125 0.000 1.223 164 L HN 0.786 nan 8.230 nan 0.000 0.446 165 T N 2.772 117.354 114.554 0.047 0.000 2.775 165 T HA 0.330 4.680 4.350 0.000 0.000 0.281 165 T C 0.158 174.876 174.700 0.030 0.000 0.908 165 T CA -0.208 61.910 62.100 0.031 0.000 1.123 165 T CB -0.143 68.731 68.868 0.009 0.000 0.879 165 T HN 0.782 nan 8.240 nan 0.000 0.547 166 Q N 1.775 121.607 119.800 0.053 0.000 3.311 166 Q HA 0.268 4.608 4.340 0.000 0.000 0.254 166 Q C 0.622 176.703 176.000 0.134 0.000 0.716 166 Q CA -0.652 55.201 55.803 0.084 0.000 0.965 166 Q CB -0.165 28.640 28.738 0.112 0.000 1.538 166 Q HN 0.484 nan 8.270 nan 0.000 0.372 167 V N -2.742 117.194 119.914 0.037 0.000 2.568 167 V HA -0.163 3.957 4.120 0.000 0.000 0.253 167 V C 1.613 177.898 176.094 0.317 0.000 1.072 167 V CA 1.397 63.766 62.300 0.115 0.000 1.084 167 V CB -1.075 30.779 31.823 0.052 0.000 0.676 167 V HN 0.547 nan 8.190 nan 0.000 0.469 168 F N -0.973 119.130 119.950 0.256 0.000 2.259 168 F HA -0.032 4.495 4.527 0.000 0.000 0.298 168 F C 2.430 178.337 175.800 0.178 0.000 1.088 168 F CA 1.536 59.733 58.000 0.329 0.000 1.358 168 F CB -0.319 38.903 39.000 0.370 0.000 1.040 168 F HN 0.248 nan 8.300 nan 0.000 0.505 169 Y N 1.738 122.178 120.300 0.233 0.000 2.089 169 Y HA -0.244 4.307 4.550 0.000 0.000 0.282 169 Y C 2.231 178.157 175.900 0.043 0.000 1.139 169 Y CA 1.778 59.927 58.100 0.081 0.000 1.123 169 Y CB -0.895 37.610 38.460 0.076 0.000 0.980 169 Y HN -0.043 nan 8.280 nan 0.000 0.493 170 N N -0.259 118.524 118.700 0.137 0.000 2.104 170 N HA -0.188 4.552 4.740 0.000 0.000 0.190 170 N C 1.953 177.446 175.510 -0.028 0.000 1.024 170 N CA 1.772 54.835 53.050 0.021 0.000 0.853 170 N CB -0.340 38.227 38.487 0.134 0.000 1.008 170 N HN 0.498 nan 8.380 nan 0.000 0.424 171 S N 0.869 116.621 115.700 0.087 0.000 2.406 171 S HA -0.101 4.369 4.470 0.000 0.000 0.228 171 S C 2.211 176.813 174.600 0.004 0.000 1.020 171 S CA 1.250 59.529 58.200 0.132 0.000 0.965 171 S CB -0.434 62.956 63.200 0.317 0.000 0.798 171 S HN 0.397 nan 8.310 nan 0.000 0.488 172 S N 2.066 117.616 115.700 -0.251 0.000 2.402 172 S HA 0.008 4.478 4.470 0.000 0.000 0.229 172 S C 1.814 176.172 174.600 -0.403 0.000 1.021 172 S CA 0.532 58.344 58.200 -0.646 0.000 0.974 172 S CB -0.354 62.240 63.200 -1.011 0.000 0.800 172 S HN 0.314 nan 8.310 nan 0.000 0.484 173 K N 1.771 121.943 120.400 -0.381 0.000 2.167 173 K HA 0.296 4.616 4.320 0.000 0.000 0.203 173 K C 2.452 178.957 176.600 -0.158 0.000 1.052 173 K CA 1.127 57.231 56.287 -0.305 0.000 0.956 173 K CB -1.079 31.191 32.500 -0.383 0.000 0.735 173 K HN 0.499 nan 8.250 nan 0.000 0.451 174 A N 1.519 124.279 122.820 -0.101 0.000 1.933 174 A HA -0.067 4.253 4.320 0.000 0.000 0.218 174 A C 2.397 179.960 177.584 -0.036 0.000 1.175 174 A CA 1.934 53.950 52.037 -0.036 0.000 0.628 174 A CB -0.532 18.472 19.000 0.007 0.000 0.814 174 A HN 0.267 nan 8.150 nan 0.000 0.444 175 A N -1.057 121.739 122.820 -0.040 0.000 1.902 175 A HA -0.218 4.102 4.320 0.000 0.000 0.217 175 A C 2.400 179.952 177.584 -0.054 0.000 1.181 175 A CA 1.675 53.700 52.037 -0.019 0.000 0.623 175 A CB -1.449 17.564 19.000 0.022 0.000 0.818 175 A HN 0.774 nan 8.150 nan 0.000 0.443 176 C N -0.478 118.762 119.300 -0.100 0.000 2.413 176 C HA -0.088 4.372 4.460 0.000 0.000 0.276 176 C C 3.101 178.042 174.990 -0.083 0.000 1.236 176 C CA 1.776 60.736 59.018 -0.098 0.000 1.735 176 C CB -1.297 26.363 27.740 -0.134 0.000 2.031 176 C HN 0.560 nan 8.230 nan 0.000 0.474 177 S N 0.215 115.864 115.700 -0.085 0.000 2.402 177 S HA -0.147 4.323 4.470 0.000 0.000 0.229 177 S C 1.594 176.151 174.600 -0.072 0.000 1.021 177 S CA 1.651 59.799 58.200 -0.086 0.000 0.974 177 S CB -0.617 62.531 63.200 -0.087 0.000 0.800 177 S HN 0.833 nan 8.310 nan 0.000 0.484 178 N N 1.042 119.708 118.700 -0.056 0.000 2.250 178 N HA -0.012 4.728 4.740 0.000 0.000 0.181 178 N C 1.702 177.174 175.510 -0.063 0.000 1.017 178 N CA 0.512 53.532 53.050 -0.051 0.000 0.866 178 N CB -0.254 38.214 38.487 -0.033 0.000 0.985 178 N HN 0.207 nan 8.380 nan 0.000 0.429 179 L N 0.367 121.554 121.223 -0.060 0.000 2.079 179 L HA -0.075 4.265 4.340 0.000 0.000 0.210 179 L C 1.847 178.661 176.870 -0.093 0.000 1.081 179 L CA 1.353 56.154 54.840 -0.065 0.000 0.752 179 L CB -0.648 41.390 42.059 -0.036 0.000 0.896 179 L HN 0.061 nan 8.230 nan 0.000 0.433 180 V N -0.070 119.794 119.914 -0.083 0.000 2.392 180 V HA -0.345 3.775 4.120 0.000 0.000 0.249 180 V C 2.583 178.613 176.094 -0.106 0.000 1.059 180 V CA 2.263 64.510 62.300 -0.087 0.000 1.051 180 V CB -0.708 31.076 31.823 -0.066 0.000 0.658 180 V HN 0.528 nan 8.190 nan 0.000 0.455 181 K N 0.065 120.407 120.400 -0.098 0.000 2.057 181 K HA -0.067 4.253 4.320 0.000 0.000 0.206 181 K C 2.294 178.815 176.600 -0.131 0.000 1.050 181 K CA 1.399 57.627 56.287 -0.099 0.000 0.935 181 K CB -0.634 31.818 32.500 -0.080 0.000 0.715 181 K HN 0.540 nan 8.250 nan 0.000 0.439 182 G N 1.639 110.354 108.800 -0.142 0.000 2.418 182 G HA2 -0.201 3.760 3.960 0.000 0.000 0.217 182 G HA3 -0.201 3.760 3.960 0.000 0.000 0.217 182 G C 1.520 176.239 174.900 -0.302 0.000 1.158 182 G CA 0.536 45.532 45.100 -0.175 0.000 0.771 182 G HN 0.065 nan 8.290 nan 0.000 0.545 183 L N 0.552 121.535 121.223 -0.399 0.000 2.072 183 L HA 0.034 4.374 4.340 0.000 0.000 0.205 183 L C 3.392 179.858 176.870 -0.674 0.000 1.079 183 L CA 0.871 55.210 54.840 -0.835 0.000 0.752 183 L CB -0.460 41.078 42.059 -0.869 0.000 0.906 183 L HN 0.286 nan 8.230 nan 0.000 0.436 184 A N 0.350 122.991 122.820 -0.299 0.000 1.940 184 A HA -0.183 4.137 4.320 0.000 0.000 0.219 184 A C 2.552 180.067 177.584 -0.115 0.000 1.176 184 A CA 1.775 53.737 52.037 -0.124 0.000 0.631 184 A CB -0.646 18.311 19.000 -0.071 0.000 0.814 184 A HN 0.400 nan 8.150 nan 0.000 0.446 185 A N -0.281 122.446 122.820 -0.156 0.000 1.902 185 A HA -0.178 4.142 4.320 0.000 0.000 0.217 185 A C 1.935 179.465 177.584 -0.091 0.000 1.181 185 A CA 1.675 53.647 52.037 -0.107 0.000 0.623 185 A CB -0.462 18.474 19.000 -0.106 0.000 0.818 185 A HN 0.639 nan 8.150 nan 0.000 0.443 186 E N -1.767 118.318 120.200 -0.190 0.000 2.216 186 E HA -0.117 4.233 4.350 0.000 0.000 0.192 186 E C 1.115 177.806 176.600 0.151 0.000 0.988 186 E CA 0.642 56.985 56.400 -0.096 0.000 0.834 186 E CB -0.040 29.532 29.700 -0.213 0.000 0.772 186 E HN 0.877 nan 8.360 nan 0.000 0.479 187 W N -0.283 121.028 121.300 0.018 0.000 3.220 187 W HA 0.422 5.082 4.660 0.000 0.000 0.328 187 W C 1.826 178.350 176.519 0.008 0.000 1.205 187 W CA -0.407 56.952 57.345 0.023 0.000 1.773 187 W CB -0.550 28.936 29.460 0.044 0.000 1.086 187 W HN 0.032 nan 8.180 nan 0.000 0.622 188 A N 1.249 124.171 122.820 0.170 0.000 1.892 188 A HA -0.263 4.057 4.320 0.000 0.000 0.218 188 A C 2.234 179.859 177.584 0.069 0.000 1.188 188 A CA 2.975 55.063 52.037 0.085 0.000 0.631 188 A CB -1.095 17.920 19.000 0.025 0.000 0.822 188 A HN 0.194 nan 8.150 nan 0.000 0.447 189 S N -0.301 115.443 115.700 0.074 0.000 2.442 189 S HA 0.157 4.627 4.470 0.000 0.000 0.236 189 S C 1.640 176.268 174.600 0.046 0.000 1.007 189 S CA 1.102 59.333 58.200 0.052 0.000 0.965 189 S CB -0.425 62.806 63.200 0.051 0.000 0.773 189 S HN 0.990 nan 8.310 nan 0.000 0.504 190 A N 0.572 123.432 122.820 0.067 0.000 2.307 190 A HA 0.602 4.923 4.320 0.000 0.000 0.218 190 A C 1.587 179.167 177.584 -0.007 0.000 1.228 190 A CA 0.300 52.355 52.037 0.031 0.000 0.857 190 A CB -1.066 17.956 19.000 0.036 0.000 0.897 190 A HN 1.505 nan 8.150 nan 0.000 0.495 191 G N -0.558 108.243 108.800 0.001 0.000 2.160 191 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 191 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 191 G C -0.056 174.800 174.900 -0.074 0.000 1.022 191 G CA 0.408 45.482 45.100 -0.043 0.000 0.741 191 G HN 0.496 nan 8.290 nan 0.000 0.508 192 I N 0.469 121.047 120.570 0.014 0.000 2.362 192 I HA 0.454 4.624 4.170 0.000 0.000 0.289 192 I C 0.712 176.909 176.117 0.132 0.000 0.994 192 I CA -0.805 60.527 61.300 0.055 0.000 1.158 192 I CB 1.248 39.363 38.000 0.192 0.000 1.315 192 I HN 0.022 nan 8.210 nan 0.000 0.451 193 R N 4.996 125.543 120.500 0.079 0.000 2.540 193 R HA 0.804 5.144 4.340 0.000 0.000 0.287 193 R C -1.245 175.129 176.300 0.124 0.000 0.980 193 R CA -0.868 55.279 56.100 0.079 0.000 0.966 193 R CB 2.406 32.718 30.300 0.021 0.000 1.106 193 R HN 0.313 nan 8.270 nan 0.000 0.480 194 V N 2.665 122.637 119.914 0.097 0.000 2.623 194 V HA 0.417 4.537 4.120 0.000 0.000 0.304 194 V C -0.661 175.460 176.094 0.044 0.000 1.054 194 V CA -0.972 61.380 62.300 0.086 0.000 0.882 194 V CB 1.916 33.788 31.823 0.083 0.000 1.002 194 V HN 0.798 nan 8.190 nan 0.000 0.424 195 N N 1.849 120.574 118.700 0.040 0.000 2.416 195 N HA 0.783 5.524 4.740 0.000 0.000 0.276 195 N C -0.802 174.728 175.510 0.034 0.000 1.261 195 N CA -0.454 52.639 53.050 0.072 0.000 0.790 195 N CB 2.810 41.376 38.487 0.132 0.000 1.554 195 N HN 0.808 nan 8.380 nan 0.000 0.481 196 A N 1.000 123.840 122.820 0.034 0.000 2.317 196 A HA 0.652 4.973 4.320 0.000 0.000 0.327 196 A C -0.733 176.847 177.584 -0.006 0.000 1.178 196 A CA -0.588 51.427 52.037 -0.036 0.000 0.817 196 A CB 0.660 19.590 19.000 -0.118 0.000 1.189 196 A HN 0.628 nan 8.150 nan 0.000 0.489 197 L N 2.119 123.325 121.223 -0.028 0.000 2.325 197 L HA 0.587 4.928 4.340 0.000 0.000 0.281 197 L C -0.587 176.267 176.870 -0.026 0.000 1.004 197 L CA -0.113 54.730 54.840 0.005 0.000 0.823 197 L CB 1.736 43.819 42.059 0.040 0.000 1.236 197 L HN 0.572 nan 8.230 nan 0.000 0.415 198 S N 6.182 121.828 115.700 -0.089 0.000 2.577 198 S HA 0.457 4.927 4.470 0.000 0.000 0.294 198 S C -2.501 172.147 174.600 0.080 0.000 1.161 198 S CA -1.071 57.100 58.200 -0.049 0.000 1.143 198 S CB 1.212 64.281 63.200 -0.220 0.000 0.991 198 S HN 0.461 nan 8.310 nan 0.000 0.475 199 P HA 0.291 nan 4.420 nan 0.000 0.274 199 P C 0.628 177.933 177.300 0.009 0.000 1.231 199 P CA -0.117 63.019 63.100 0.060 0.000 0.790 199 P CB 0.602 32.330 31.700 0.047 0.000 0.951 200 G N 0.302 109.079 108.800 -0.038 0.000 2.714 200 G HA2 0.223 4.184 3.960 0.000 0.000 0.197 200 G HA3 0.223 4.184 3.960 0.000 0.000 0.197 200 G C -0.884 173.845 174.900 -0.284 0.000 1.449 200 G CA -0.523 44.469 45.100 -0.181 0.000 1.065 200 G HN 0.383 nan 8.290 nan 0.000 0.575 201 Y N -0.464 119.679 120.300 -0.261 0.000 2.569 201 Y HA 0.353 4.903 4.550 0.000 0.000 0.332 201 Y C 0.462 176.075 175.900 -0.479 0.000 1.120 201 Y CA -0.091 57.645 58.100 -0.606 0.000 1.416 201 Y CB 0.869 38.535 38.460 -1.323 0.000 1.210 201 Y HN 0.001 nan 8.280 nan 0.000 0.528 202 V N 4.020 123.839 119.914 -0.159 0.000 2.628 202 V HA 0.237 4.357 4.120 0.000 0.000 0.306 202 V C -0.313 175.886 176.094 0.176 0.000 1.045 202 V CA -1.448 60.866 62.300 0.024 0.000 0.905 202 V CB 1.838 33.668 31.823 0.012 0.000 0.997 202 V HN 0.670 nan 8.190 nan 0.000 0.436 203 N N 3.232 122.081 118.700 0.249 0.000 2.411 203 N HA 0.409 5.149 4.740 0.000 0.000 0.259 203 N C 0.084 175.668 175.510 0.123 0.000 1.103 203 N CA 0.052 53.246 53.050 0.239 0.000 0.954 203 N CB 1.486 40.076 38.487 0.172 0.000 1.085 203 N HN 0.982 nan 8.380 nan 0.000 0.485 204 T N -2.003 112.619 114.554 0.113 0.000 2.858 204 T HA 0.322 4.673 4.350 0.000 0.000 0.285 204 T C 0.678 175.415 174.700 0.062 0.000 1.052 204 T CA -0.740 61.403 62.100 0.072 0.000 1.009 204 T CB 1.381 70.291 68.868 0.070 0.000 1.241 204 T HN 0.124 nan 8.240 nan 0.000 0.542 205 D N 0.294 120.730 120.400 0.060 0.000 2.149 205 D HA -0.121 4.519 4.640 0.000 0.000 0.198 205 D C 1.916 178.275 176.300 0.098 0.000 0.990 205 D CA 1.445 55.483 54.000 0.063 0.000 0.839 205 D CB -0.117 40.737 40.800 0.090 0.000 0.948 205 D HN 0.545 nan 8.370 nan 0.000 0.460 206 Q N -0.005 119.870 119.800 0.125 0.000 2.224 206 Q HA -0.058 4.282 4.340 0.000 0.000 0.203 206 Q C 2.150 178.222 176.000 0.120 0.000 0.970 206 Q CA 1.120 57.018 55.803 0.159 0.000 0.865 206 Q CB -0.433 28.380 28.738 0.124 0.000 0.922 206 Q HN 0.201 nan 8.270 nan 0.000 0.445 207 T N 0.401 115.008 114.554 0.089 0.000 2.759 207 T HA -0.152 4.198 4.350 0.000 0.000 0.269 207 T C 1.713 176.404 174.700 -0.015 0.000 1.042 207 T CA 1.233 63.383 62.100 0.084 0.000 1.140 207 T CB -0.309 68.637 68.868 0.130 0.000 0.864 207 T HN 0.417 nan 8.240 nan 0.000 0.455 208 A N 0.466 123.216 122.820 -0.116 0.000 2.239 208 A HA -0.046 4.274 4.320 0.000 0.000 0.209 208 A C 1.518 178.876 177.584 -0.377 0.000 1.171 208 A CA 0.761 52.639 52.037 -0.267 0.000 0.768 208 A CB -0.390 18.396 19.000 -0.357 0.000 0.790 208 A HN 0.558 nan 8.150 nan 0.000 0.478 209 H N -1.233 117.850 119.070 0.020 0.000 2.893 209 H HA 0.222 4.778 4.556 0.000 0.000 0.270 209 H C 0.765 176.105 175.328 0.020 0.000 1.095 209 H CA 0.267 56.326 56.048 0.018 0.000 1.186 209 H CB -0.116 29.660 29.762 0.022 0.000 1.562 209 H HN 0.727 nan 8.280 nan 0.000 0.536 210 M N -0.017 119.646 119.600 0.104 0.000 2.197 210 M HA 0.255 4.735 4.480 0.000 0.000 0.305 210 M C 0.089 176.417 176.300 0.047 0.000 1.162 210 M CA -0.589 54.758 55.300 0.080 0.000 1.099 210 M CB 0.913 33.563 32.600 0.083 0.000 1.430 210 M HN -0.246 nan 8.290 nan 0.000 0.481 211 D N 1.441 121.866 120.400 0.042 0.000 2.451 211 D HA 0.040 4.681 4.640 0.000 0.000 0.254 211 D C 0.468 176.773 176.300 0.008 0.000 1.204 211 D CA 0.469 54.483 54.000 0.024 0.000 0.896 211 D CB 0.795 41.610 40.800 0.024 0.000 1.136 211 D HN 0.669 nan 8.370 nan 0.000 0.499 212 K N 3.060 123.456 120.400 -0.008 0.000 2.103 212 K HA -0.172 4.148 4.320 0.000 0.000 0.207 212 K C 1.793 178.377 176.600 -0.026 0.000 1.048 212 K CA 1.069 57.337 56.287 -0.032 0.000 0.930 212 K CB 0.171 32.650 32.500 -0.035 0.000 0.716 212 K HN 0.425 nan 8.250 nan 0.000 0.444 213 K N 0.746 121.142 120.400 -0.008 0.000 2.063 213 K HA -0.115 4.205 4.320 0.000 0.000 0.208 213 K C 2.136 178.753 176.600 0.028 0.000 1.048 213 K CA 1.291 57.580 56.287 0.003 0.000 0.928 213 K CB -0.167 32.332 32.500 -0.001 0.000 0.713 213 K HN 0.149 nan 8.250 nan 0.000 0.442 214 I N 0.498 121.086 120.570 0.031 0.000 2.202 214 I HA -0.263 3.907 4.170 0.000 0.000 0.242 214 I C 2.735 178.890 176.117 0.064 0.000 1.091 214 I CA 1.018 62.357 61.300 0.066 0.000 1.368 214 I CB -0.266 37.770 38.000 0.061 0.000 1.058 214 I HN 0.167 nan 8.210 nan 0.000 0.410 215 R N 1.083 121.589 120.500 0.009 0.000 2.083 215 R HA -0.222 4.118 4.340 0.000 0.000 0.237 215 R C 1.877 178.074 176.300 -0.171 0.000 1.137 215 R CA 2.189 58.239 56.100 -0.083 0.000 0.951 215 R CB -0.190 30.006 30.300 -0.174 0.000 0.851 215 R HN 0.303 nan 8.270 nan 0.000 0.434 216 D N -0.907 119.426 120.400 -0.110 0.000 2.144 216 D HA -0.166 4.474 4.640 0.000 0.000 0.200 216 D C 1.735 178.014 176.300 -0.035 0.000 0.978 216 D CA 1.361 55.303 54.000 -0.096 0.000 0.833 216 D CB -0.363 40.404 40.800 -0.056 0.000 0.961 216 D HN 0.445 nan 8.370 nan 0.000 0.470 217 H N 1.118 120.156 119.070 -0.054 0.000 2.321 217 H HA -0.035 4.521 4.556 0.000 0.000 0.300 217 H C 1.951 177.265 175.328 -0.024 0.000 1.087 217 H CA 1.848 57.878 56.048 -0.029 0.000 1.319 217 H CB -0.019 29.733 29.762 -0.017 0.000 1.379 217 H HN 0.077 nan 8.280 nan 0.000 0.501 218 Q N -0.278 119.420 119.800 -0.170 0.000 2.096 218 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 218 Q C 2.476 178.389 176.000 -0.145 0.000 0.982 218 Q CA 1.344 56.967 55.803 -0.300 0.000 0.850 218 Q CB -0.149 28.297 28.738 -0.487 0.000 0.901 218 Q HN 0.634 nan 8.270 nan 0.000 0.422 219 A N 0.926 123.745 122.820 -0.002 0.000 2.066 219 A HA -0.132 4.189 4.320 0.000 0.000 0.218 219 A C 2.187 179.778 177.584 0.012 0.000 1.157 219 A CA 1.329 53.411 52.037 0.075 0.000 0.670 219 A CB -0.462 18.485 19.000 -0.089 0.000 0.804 219 A HN 0.429 nan 8.150 nan 0.000 0.453 220 S N -0.586 115.069 115.700 -0.075 0.000 2.447 220 S HA -0.102 4.368 4.470 0.000 0.000 0.233 220 S C 1.133 175.710 174.600 -0.039 0.000 1.006 220 S CA 1.347 59.509 58.200 -0.064 0.000 0.957 220 S CB -0.527 62.620 63.200 -0.089 0.000 0.773 220 S HN 0.679 nan 8.310 nan 0.000 0.507 221 N N -0.053 118.627 118.700 -0.033 0.000 2.282 221 N HA 0.353 5.093 4.740 0.000 0.000 0.240 221 N C -1.003 174.685 175.510 0.297 0.000 1.182 221 N CA -0.193 52.895 53.050 0.063 0.000 0.874 221 N CB 0.389 38.858 38.487 -0.030 0.000 1.126 221 N HN 0.386 nan 8.380 nan 0.000 0.516 222 I N 1.248 121.965 120.570 0.244 0.000 2.315 222 I HA 0.271 4.441 4.170 0.000 0.000 0.291 222 I C -1.619 174.641 176.117 0.239 0.000 1.006 222 I CA -2.225 59.226 61.300 0.252 0.000 1.265 222 I CB 1.762 39.895 38.000 0.222 0.000 1.387 222 I HN -0.136 nan 8.210 nan 0.000 0.475 223 P HA -0.193 nan 4.420 nan 0.000 0.217 223 P C 1.466 178.828 177.300 0.103 0.000 1.151 223 P CA 1.066 64.256 63.100 0.151 0.000 0.849 223 P CB 0.206 31.865 31.700 -0.068 0.000 0.787 224 L N -1.350 119.919 121.223 0.078 0.000 2.551 224 L HA 0.052 4.392 4.340 0.000 0.000 0.228 224 L C 0.530 177.452 176.870 0.085 0.000 1.153 224 L CA 1.160 56.042 54.840 0.071 0.000 0.851 224 L CB -1.492 40.604 42.059 0.062 0.000 0.959 224 L HN 0.082 nan 8.230 nan 0.000 0.451 225 N N 0.781 119.545 118.700 0.107 0.000 2.776 225 N HA -0.220 4.520 4.740 0.000 0.000 0.250 225 N C 0.062 175.624 175.510 0.086 0.000 1.112 225 N CA 1.076 54.181 53.050 0.090 0.000 0.733 225 N CB -0.678 37.846 38.487 0.063 0.000 1.097 225 N HN 0.632 nan 8.380 nan 0.000 0.558 226 R N -2.553 118.030 120.500 0.138 0.000 2.728 226 R HA 0.457 4.797 4.340 0.000 0.000 0.274 226 R C -1.161 175.345 176.300 0.345 0.000 1.032 226 R CA -0.847 55.350 56.100 0.163 0.000 0.866 226 R CB 0.278 30.637 30.300 0.099 0.000 1.263 226 R HN -0.221 nan 8.270 nan 0.000 0.475 227 F N 0.864 120.841 119.950 0.045 0.000 2.403 227 F HA 0.611 5.138 4.527 0.000 0.000 0.320 227 F C 1.081 176.920 175.800 0.066 0.000 1.176 227 F CA -0.444 57.606 58.000 0.082 0.000 1.206 227 F CB 1.098 40.137 39.000 0.066 0.000 1.235 227 F HN 0.797 nan 8.300 nan 0.000 0.565 228 A N 1.574 124.526 122.820 0.220 0.000 2.271 228 A HA 0.509 4.829 4.320 0.000 0.000 0.288 228 A C -0.245 177.407 177.584 0.114 0.000 1.094 228 A CA -0.628 51.485 52.037 0.127 0.000 0.828 228 A CB 0.429 19.472 19.000 0.073 0.000 1.091 228 A HN 0.602 nan 8.150 nan 0.000 0.493 229 Q N 0.658 120.501 119.800 0.071 0.000 2.230 229 Q HA 0.277 4.617 4.340 0.000 0.000 0.248 229 Q C -1.704 174.302 176.000 0.010 0.000 0.915 229 Q CA -2.195 53.636 55.803 0.047 0.000 0.900 229 Q CB 0.933 29.692 28.738 0.036 0.000 1.229 229 Q HN 0.501 nan 8.270 nan 0.000 0.439 230 P HA -0.189 nan 4.420 nan 0.000 0.217 230 P C 0.310 177.541 177.300 -0.115 0.000 1.148 230 P CA 1.292 64.339 63.100 -0.089 0.000 0.828 230 P CB 0.520 32.160 31.700 -0.099 0.000 0.783 231 E N 0.458 120.624 120.200 -0.057 0.000 2.209 231 E HA -0.173 4.177 4.350 0.000 0.000 0.196 231 E C 1.805 178.398 176.600 -0.012 0.000 0.993 231 E CA 0.988 57.367 56.400 -0.035 0.000 0.819 231 E CB -0.834 28.867 29.700 0.002 0.000 0.745 231 E HN 0.505 nan 8.360 nan 0.000 0.477 232 E N -0.543 119.655 120.200 -0.003 0.000 2.516 232 E HA -0.052 4.299 4.350 0.000 0.000 0.199 232 E C 1.016 177.636 176.600 0.034 0.000 1.069 232 E CA 0.346 56.759 56.400 0.022 0.000 0.876 232 E CB 0.095 29.814 29.700 0.031 0.000 0.843 232 E HN 0.251 nan 8.360 nan 0.000 0.530 233 M N -0.297 119.308 119.600 0.007 0.000 2.465 233 M HA 0.007 4.488 4.480 0.000 0.000 0.249 233 M C 2.191 178.613 176.300 0.203 0.000 1.130 233 M CA 0.920 56.262 55.300 0.070 0.000 1.067 233 M CB -0.552 32.028 32.600 -0.034 0.000 1.394 233 M HN 0.092 nan 8.290 nan 0.000 0.483 234 T N -2.057 112.579 114.554 0.137 0.000 2.942 234 T HA 0.036 4.387 4.350 0.000 0.000 0.265 234 T C 1.999 176.814 174.700 0.192 0.000 1.062 234 T CA 1.268 63.517 62.100 0.249 0.000 1.139 234 T CB -0.845 68.115 68.868 0.153 0.000 0.883 234 T HN 0.364 nan 8.240 nan 0.000 0.468 235 G N 1.302 110.174 108.800 0.120 0.000 2.476 235 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 235 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 235 G C 1.624 176.575 174.900 0.084 0.000 1.164 235 G CA 1.174 46.328 45.100 0.090 0.000 0.768 235 G HN 0.564 nan 8.290 nan 0.000 0.560 236 Q N 0.676 120.524 119.800 0.080 0.000 2.124 236 Q HA 0.106 4.446 4.340 0.000 0.000 0.202 236 Q C 2.641 178.651 176.000 0.016 0.000 0.977 236 Q CA 1.941 57.764 55.803 0.033 0.000 0.850 236 Q CB -0.586 28.180 28.738 0.045 0.000 0.901 236 Q HN 0.395 nan 8.270 nan 0.000 0.429 237 A N 0.152 123.017 122.820 0.075 0.000 1.877 237 A HA -0.134 4.186 4.320 0.000 0.000 0.216 237 A C 2.129 179.744 177.584 0.052 0.000 1.186 237 A CA 1.468 53.506 52.037 0.000 0.000 0.620 237 A CB -0.726 18.237 19.000 -0.062 0.000 0.822 237 A HN 0.478 nan 8.150 nan 0.000 0.443 238 I N -0.837 119.814 120.570 0.135 0.000 2.226 238 I HA -0.239 3.931 4.170 0.000 0.000 0.245 238 I C 2.456 178.688 176.117 0.192 0.000 1.100 238 I CA 1.254 62.686 61.300 0.221 0.000 1.374 238 I CB -0.274 37.825 38.000 0.164 0.000 1.057 238 I HN 0.403 nan 8.210 nan 0.000 0.413 239 L N 0.839 122.131 121.223 0.114 0.000 1.989 239 L HA -0.205 4.135 4.340 0.000 0.000 0.211 239 L C 2.313 179.226 176.870 0.072 0.000 1.071 239 L CA 1.899 56.803 54.840 0.107 0.000 0.749 239 L CB -0.515 41.568 42.059 0.040 0.000 0.890 239 L HN 0.125 nan 8.230 nan 0.000 0.431 240 L N -1.196 120.017 121.223 -0.016 0.000 2.131 240 L HA -0.227 4.114 4.340 0.000 0.000 0.210 240 L C 2.395 179.266 176.870 0.002 0.000 1.092 240 L CA 1.081 55.881 54.840 -0.066 0.000 0.759 240 L CB -0.476 41.495 42.059 -0.146 0.000 0.903 240 L HN 0.320 nan 8.230 nan 0.000 0.435 241 L N -0.820 120.437 121.223 0.056 0.000 2.395 241 L HA -0.015 4.325 4.340 0.000 0.000 0.218 241 L C 1.597 178.563 176.870 0.160 0.000 1.130 241 L CA -0.078 54.794 54.840 0.053 0.000 0.826 241 L CB -0.253 41.799 42.059 -0.013 0.000 0.941 241 L HN 0.299 nan 8.230 nan 0.000 0.451 242 S N -1.594 114.257 115.700 0.251 0.000 2.645 242 S HA 0.077 4.547 4.470 0.000 0.000 0.266 242 S C 0.679 175.332 174.600 0.089 0.000 1.258 242 S CA -0.729 57.617 58.200 0.243 0.000 0.990 242 S CB 1.064 64.401 63.200 0.228 0.000 0.967 242 S HN 0.070 nan 8.310 nan 0.000 0.556 243 D N 0.030 120.418 120.400 -0.021 0.000 2.378 243 D HA -0.028 4.612 4.640 0.000 0.000 0.227 243 D C 1.270 177.486 176.300 -0.140 0.000 1.012 243 D CA 0.752 54.687 54.000 -0.109 0.000 0.905 243 D CB -0.300 40.397 40.800 -0.172 0.000 0.895 243 D HN 0.625 nan 8.370 nan 0.000 0.532 244 H N 0.031 119.130 119.070 0.048 0.000 2.529 244 H HA 0.162 4.718 4.556 0.000 0.000 0.277 244 H C 1.268 176.640 175.328 0.073 0.000 0.999 244 H CA 0.676 56.774 56.048 0.084 0.000 1.256 244 H CB 0.420 30.286 29.762 0.173 0.000 1.402 244 H HN 0.056 nan 8.280 nan 0.000 0.566 245 A N 1.204 124.110 122.820 0.144 0.000 2.532 245 A HA 0.068 4.388 4.320 0.000 0.000 0.273 245 A C 1.976 179.603 177.584 0.072 0.000 1.342 245 A CA 0.169 52.258 52.037 0.087 0.000 0.929 245 A CB -0.645 18.372 19.000 0.030 0.000 1.051 245 A HN 0.375 nan 8.150 nan 0.000 0.521 246 T N -3.619 110.983 114.554 0.081 0.000 2.897 246 T HA -0.210 4.140 4.350 0.000 0.000 0.271 246 T C 1.203 175.991 174.700 0.146 0.000 1.084 246 T CA 1.510 63.658 62.100 0.080 0.000 1.123 246 T CB -0.446 68.462 68.868 0.066 0.000 0.865 246 T HN 0.447 nan 8.240 nan 0.000 0.496 247 Y N 1.230 121.543 120.300 0.023 0.000 2.555 247 Y HA 0.551 5.101 4.550 0.000 0.000 0.259 247 Y C 0.289 176.216 175.900 0.045 0.000 1.179 247 Y CA -1.393 56.725 58.100 0.030 0.000 1.230 247 Y CB 0.010 38.489 38.460 0.031 0.000 1.146 247 Y HN 0.179 nan 8.280 nan 0.000 0.526 248 M N 0.738 120.371 119.600 0.054 0.000 2.072 248 M HA 0.369 4.850 4.480 0.000 0.000 0.331 248 M C -0.445 175.868 176.300 0.021 0.000 1.004 248 M CA -0.088 55.241 55.300 0.048 0.000 0.952 248 M CB 1.624 34.247 32.600 0.038 0.000 1.511 248 M HN -0.035 nan 8.290 nan 0.000 0.422 249 T N 1.243 115.801 114.554 0.006 0.000 3.012 249 T HA 0.581 4.932 4.350 0.000 0.000 0.330 249 T C 0.537 175.235 174.700 -0.002 0.000 1.321 249 T CA 0.573 62.676 62.100 0.006 0.000 1.067 249 T CB 1.550 70.400 68.868 -0.029 0.000 1.235 249 T HN 0.949 nan 8.240 nan 0.000 0.479 250 G N 1.911 110.713 108.800 0.003 0.000 2.184 250 G HA2 -0.128 3.833 3.960 0.000 0.000 0.264 250 G HA3 -0.128 3.833 3.960 0.000 0.000 0.264 250 G C 0.612 175.487 174.900 -0.042 0.000 0.975 250 G CA 0.429 45.510 45.100 -0.032 0.000 0.642 250 G HN 1.207 nan 8.290 nan 0.000 0.536 251 G N -0.644 108.162 108.800 0.011 0.000 2.504 251 G HA2 0.575 4.535 3.960 0.000 0.000 0.288 251 G HA3 0.575 4.535 3.960 0.000 0.000 0.288 251 G C -0.437 174.299 174.900 -0.273 0.000 1.182 251 G CA 0.261 45.267 45.100 -0.158 0.000 0.894 251 G HN 0.523 nan 8.290 nan 0.000 0.521 252 E N -0.370 119.472 120.200 -0.598 0.000 2.191 252 E HA 0.431 4.781 4.350 0.000 0.000 0.263 252 E C -1.606 174.421 176.600 -0.956 0.000 0.881 252 E CA -0.697 55.339 56.400 -0.607 0.000 0.757 252 E CB 1.139 30.512 29.700 -0.546 0.000 1.147 252 E HN 0.418 nan 8.360 nan 0.000 0.414 253 Y N 3.952 124.011 120.300 -0.400 0.000 2.402 253 Y HA 0.342 4.893 4.550 0.000 0.000 0.332 253 Y C -0.629 175.092 175.900 -0.299 0.000 0.960 253 Y CA -0.723 57.225 58.100 -0.252 0.000 1.228 253 Y CB 0.686 39.082 38.460 -0.106 0.000 1.120 253 Y HN 0.427 nan 8.280 nan 0.000 0.491 254 F N 3.901 123.880 119.950 0.049 0.000 2.384 254 F HA 0.463 4.990 4.527 0.000 0.000 0.338 254 F C 0.432 176.257 175.800 0.041 0.000 1.103 254 F CA -0.520 57.493 58.000 0.022 0.000 1.157 254 F CB 0.811 39.796 39.000 -0.026 0.000 1.167 254 F HN 0.279 nan 8.300 nan 0.000 0.529 255 I N 3.193 123.891 120.570 0.213 0.000 2.862 255 I HA 0.118 4.289 4.170 0.000 0.000 0.285 255 I C -0.401 175.774 176.117 0.096 0.000 1.339 255 I CA -0.176 61.203 61.300 0.130 0.000 1.002 255 I CB 0.483 38.547 38.000 0.107 0.000 1.618 255 I HN 0.596 nan 8.210 nan 0.000 0.593 256 D N 1.959 122.408 120.400 0.082 0.000 2.398 256 D HA 0.081 4.721 4.640 0.000 0.000 0.210 256 D C 1.318 177.622 176.300 0.005 0.000 1.094 256 D CA 0.263 54.276 54.000 0.022 0.000 0.839 256 D CB 0.807 41.595 40.800 -0.020 0.000 0.963 256 D HN 0.530 nan 8.370 nan 0.000 0.506 257 G N 0.557 109.368 108.800 0.018 0.000 2.180 257 G HA2 -0.193 3.767 3.960 0.000 0.000 0.263 257 G HA3 -0.193 3.767 3.960 0.000 0.000 0.263 257 G C 1.209 176.097 174.900 -0.021 0.000 0.989 257 G CA 0.672 45.785 45.100 0.021 0.000 0.692 257 G HN 1.397 nan 8.290 nan 0.000 0.526 258 G N -1.372 107.383 108.800 -0.075 0.000 2.176 258 G HA2 -0.209 3.751 3.960 0.000 0.000 0.232 258 G HA3 -0.209 3.751 3.960 0.000 0.000 0.232 258 G C 0.926 175.677 174.900 -0.249 0.000 0.986 258 G CA 1.299 46.289 45.100 -0.182 0.000 0.643 258 G HN 1.440 nan 8.290 nan 0.000 0.522 259 Q N 0.393 120.123 119.800 -0.117 0.000 2.152 259 Q HA 0.082 4.422 4.340 0.000 0.000 0.206 259 Q C 2.419 178.350 176.000 -0.115 0.000 0.985 259 Q CA 2.083 57.855 55.803 -0.051 0.000 0.863 259 Q CB -0.396 28.354 28.738 0.019 0.000 0.904 259 Q HN 0.688 nan 8.270 nan 0.000 0.422 260 L N -0.125 120.984 121.223 -0.190 0.000 2.622 260 L HA -0.019 4.322 4.340 0.000 0.000 0.233 260 L C 1.831 178.571 176.870 -0.215 0.000 1.156 260 L CA 0.135 54.845 54.840 -0.217 0.000 0.866 260 L CB -0.276 41.568 42.059 -0.358 0.000 0.980 260 L HN 0.296 nan 8.230 nan 0.000 0.448 261 I N -1.480 118.894 120.570 -0.328 0.000 2.315 261 I HA -0.180 3.991 4.170 0.000 0.000 0.248 261 I C 1.120 177.104 176.117 -0.221 0.000 1.117 261 I CA 1.039 62.097 61.300 -0.402 0.000 1.404 261 I CB -0.042 37.510 38.000 -0.747 0.000 1.071 261 I HN 0.224 nan 8.210 nan 0.000 0.419 262 W N 0.000 121.285 121.300 -0.025 0.000 2.388 262 W HA 0.000 4.660 4.660 0.000 0.000 0.303 262 W CA 0.000 57.337 57.345 -0.013 0.000 1.226 262 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 262 W HN 0.000 nan 8.180 nan 0.000 0.535