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 3kjy_1_A DATA FIRST_RESID -8 DATA SEQUENCE LEVLFQXXXX XXTKLQLFVK ASEDGESVGH CPSCQRLFMV LLLKGVPFTL DATA SEQUENCE TTVDXXXXXX XXXXFAPGSQ LPILLYDSDA KTDTLQIEDF LEETLGPPDF DATA SEQUENCE PSLAPRYRES NTAGNDVFHK FSAFIKNPVP AQDEALYQQL LRALARLDSY DATA SEQUENCE LRAPLEHELA GEPQLRESRR RFLDGDRLTL ADCSLLPKLH IVDTVCAHFR DATA SEQUENCE QAPIPAELRG VRRYLDSAMQ EKEFKYTCPH SAEILAAYR 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 -8 L HA 0.000 nan 4.340 nan 0.000 0.249 -8 L C 0.000 176.849 176.870 -0.034 0.000 1.165 -8 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 -8 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 -7 E N 0.362 120.528 120.200 -0.057 0.000 2.366 -7 E HA 0.654 4.983 4.350 -0.035 0.000 0.278 -7 E C -1.815 174.708 176.600 -0.127 0.000 0.923 -7 E CA -0.665 55.678 56.400 -0.095 0.000 0.761 -7 E CB 3.514 33.158 29.700 -0.093 0.000 1.231 -7 E HN 0.233 nan 8.360 nan 0.000 0.443 -6 V N 2.657 122.471 119.914 -0.166 0.000 2.569 -6 V HA 0.337 4.436 4.120 -0.035 0.000 0.301 -6 V C -0.437 175.417 176.094 -0.401 0.000 1.044 -6 V CA -0.744 61.379 62.300 -0.295 0.000 0.874 -6 V CB 1.444 33.109 31.823 -0.262 0.000 1.002 -6 V HN 0.518 nan 8.190 nan 0.000 0.424 -5 L N 5.238 126.187 121.223 -0.455 0.000 2.257 -5 L HA 0.565 4.884 4.340 -0.035 0.000 0.290 -5 L C -0.834 175.697 176.870 -0.565 0.000 1.044 -5 L CA 0.007 54.616 54.840 -0.384 0.000 0.810 -5 L CB 0.728 42.652 42.059 -0.226 0.000 1.193 -5 L HN 0.477 nan 8.230 nan 0.000 0.425 -4 F N 2.602 122.306 119.950 -0.411 0.000 2.425 -4 F HA 0.553 5.062 4.527 -0.029 0.000 0.331 -4 F C 0.504 176.223 175.800 -0.135 0.000 1.085 -4 F CA -0.319 57.490 58.000 -0.319 0.000 1.028 -4 F CB 1.651 40.315 39.000 -0.560 0.000 1.177 -4 F HN 0.485 nan 8.300 nan 0.000 0.487 5 K N -0.110 120.348 120.400 0.095 0.000 2.007 5 K HA 0.253 4.551 4.320 -0.035 0.000 0.206 5 K C 0.496 177.219 176.600 0.206 0.000 1.047 5 K CA 0.923 57.252 56.287 0.069 0.000 0.937 5 K CB -0.362 32.235 32.500 0.163 0.000 0.718 5 K HN 0.336 nan 8.250 nan 0.000 0.438 6 L N 2.023 123.423 121.223 0.295 0.000 2.264 6 L HA 0.243 4.561 4.340 -0.035 0.000 0.289 6 L C -0.490 176.522 176.870 0.236 0.000 1.044 6 L CA -0.424 54.608 54.840 0.320 0.000 0.807 6 L CB 1.321 43.551 42.059 0.285 0.000 1.192 6 L HN 0.179 nan 8.230 nan 0.000 0.425 7 Q N 3.990 123.903 119.800 0.189 0.000 2.290 7 Q HA 0.422 4.740 4.340 -0.035 0.000 0.269 7 Q C -1.759 174.264 176.000 0.038 0.000 1.016 7 Q CA -0.794 55.051 55.803 0.071 0.000 0.754 7 Q CB 2.176 30.926 28.738 0.020 0.000 1.247 7 Q HN 0.516 nan 8.270 nan 0.000 0.451 8 L N 4.761 125.964 121.223 -0.033 0.000 2.272 8 L HA 0.548 4.867 4.340 -0.035 0.000 0.289 8 L C -1.671 175.087 176.870 -0.186 0.000 1.032 8 L CA 0.024 54.848 54.840 -0.028 0.000 0.810 8 L CB 0.644 42.682 42.059 -0.035 0.000 1.205 8 L HN 0.569 nan 8.230 nan 0.000 0.422 9 F N 5.460 125.395 119.950 -0.027 0.000 2.411 9 F HA 0.603 5.106 4.527 -0.039 0.000 0.350 9 F C 0.350 176.110 175.800 -0.067 0.000 1.114 9 F CA -0.354 57.622 58.000 -0.041 0.000 1.135 9 F CB 1.465 40.439 39.000 -0.043 0.000 1.120 9 F HN 0.396 nan 8.300 nan 0.000 0.495 10 V N -0.125 119.829 119.914 0.066 0.000 3.130 10 V HA 0.572 4.670 4.120 -0.035 0.000 0.310 10 V C -0.707 175.408 176.094 0.035 0.000 1.158 10 V CA -1.678 60.633 62.300 0.018 0.000 1.029 10 V CB 1.792 33.587 31.823 -0.047 0.000 1.057 10 V HN 0.611 nan 8.190 nan 0.000 0.436 11 K N 1.678 122.095 120.400 0.029 0.000 2.382 11 K HA 0.617 4.916 4.320 -0.035 0.000 0.275 11 K C 0.254 176.884 176.600 0.050 0.000 1.009 11 K CA 0.518 56.831 56.287 0.043 0.000 0.970 11 K CB 1.050 33.577 32.500 0.043 0.000 0.934 11 K HN 1.084 nan 8.250 nan 0.000 0.479 12 A N 1.852 124.707 122.820 0.058 0.000 2.279 12 A HA 0.338 4.636 4.320 -0.035 0.000 0.303 12 A C 0.112 177.743 177.584 0.079 0.000 1.108 12 A CA -0.639 51.436 52.037 0.062 0.000 0.830 12 A CB 0.595 19.629 19.000 0.058 0.000 1.106 12 A HN 0.784 nan 8.150 nan 0.000 0.493 13 S N 0.165 115.919 115.700 0.091 0.000 2.608 13 S HA 0.122 4.571 4.470 -0.035 0.000 0.261 13 S C 0.639 175.293 174.600 0.090 0.000 1.314 13 S CA 0.391 58.657 58.200 0.109 0.000 0.992 13 S CB 0.345 63.630 63.200 0.142 0.000 0.935 13 S HN 0.697 nan 8.310 nan 0.000 0.564 14 E N 0.917 121.170 120.200 0.089 0.000 2.110 14 E HA -0.184 4.145 4.350 -0.035 0.000 0.193 14 E C 1.252 177.886 176.600 0.058 0.000 0.988 14 E CA 1.502 57.943 56.400 0.068 0.000 0.804 14 E CB -0.238 29.500 29.700 0.063 0.000 0.745 14 E HN 0.901 nan 8.360 nan 0.000 0.458 15 D N -0.843 119.594 120.400 0.062 0.000 2.349 15 D HA 0.002 4.621 4.640 -0.035 0.000 0.224 15 D C 1.300 177.631 176.300 0.051 0.000 1.029 15 D CA 0.808 54.837 54.000 0.049 0.000 0.879 15 D CB 0.165 40.991 40.800 0.042 0.000 0.906 15 D HN 0.230 nan 8.370 nan 0.000 0.528 16 G N 0.532 109.369 108.800 0.061 0.000 2.184 16 G HA2 -0.363 3.576 3.960 -0.035 0.000 0.264 16 G HA3 -0.363 3.576 3.960 -0.035 0.000 0.264 16 G C 0.822 175.758 174.900 0.059 0.000 0.975 16 G CA 0.477 45.611 45.100 0.056 0.000 0.642 16 G HN 0.483 nan 8.290 nan 0.000 0.536 17 E N -0.171 120.074 120.200 0.075 0.000 2.415 17 E HA 0.267 4.596 4.350 -0.035 0.000 0.197 17 E C 1.350 178.015 176.600 0.109 0.000 1.007 17 E CA 0.742 57.191 56.400 0.080 0.000 0.890 17 E CB 0.375 30.120 29.700 0.076 0.000 0.891 17 E HN 0.680 nan 8.360 nan 0.000 0.496 18 S N -0.422 115.356 115.700 0.130 0.000 2.851 18 S HA 0.499 4.948 4.470 -0.035 0.000 0.313 18 S C -0.103 174.550 174.600 0.087 0.000 1.163 18 S CA -0.987 57.286 58.200 0.121 0.000 0.850 18 S CB 1.158 64.452 63.200 0.156 0.000 1.245 18 S HN 0.004 nan 8.310 nan 0.000 0.558 19 V N -0.178 119.778 119.914 0.070 0.000 2.775 19 V HA 0.767 4.866 4.120 -0.035 0.000 0.299 19 V C 0.753 176.895 176.094 0.082 0.000 1.062 19 V CA 0.084 62.428 62.300 0.075 0.000 1.063 19 V CB -0.076 31.816 31.823 0.116 0.000 0.994 19 V HN 1.198 nan 8.190 nan 0.000 0.483 20 G N 1.640 110.492 108.800 0.087 0.000 2.547 20 G HA2 0.369 4.308 3.960 -0.035 0.000 0.291 20 G HA3 0.369 4.308 3.960 -0.035 0.000 0.291 20 G C -0.480 174.504 174.900 0.140 0.000 1.211 20 G CA -0.600 44.571 45.100 0.119 0.000 0.950 20 G HN 1.301 nan 8.290 nan 0.000 0.504 21 H N -1.888 117.240 119.070 0.097 0.000 2.929 21 H HA 0.370 4.912 4.556 -0.024 0.000 0.317 21 H C -0.311 175.081 175.328 0.107 0.000 1.031 21 H CA 0.179 56.298 56.048 0.118 0.000 1.466 21 H CB 0.418 30.270 29.762 0.150 0.000 1.482 21 H HN 0.565 nan 8.280 nan 0.000 0.561 22 C N 8.675 127.700 119.300 -0.458 0.000 3.145 22 C HA 0.134 4.573 4.460 -0.035 0.000 0.390 22 C C -2.277 172.579 174.990 -0.224 0.000 1.061 22 C CA -0.914 57.880 59.018 -0.374 0.000 1.327 22 C CB 0.224 27.884 27.740 -0.134 0.000 1.697 22 C HN 0.780 nan 8.230 nan 0.000 0.505 23 P HA -0.029 nan 4.420 nan 0.000 0.221 23 P C 1.517 178.759 177.300 -0.095 0.000 1.150 23 P CA 1.411 64.423 63.100 -0.146 0.000 0.800 23 P CB 0.289 31.838 31.700 -0.252 0.000 0.787 24 S N -1.172 114.476 115.700 -0.086 0.000 2.387 24 S HA -0.113 4.336 4.470 -0.035 0.000 0.226 24 S C 2.016 176.600 174.600 -0.026 0.000 1.026 24 S CA 0.983 59.154 58.200 -0.049 0.000 0.972 24 S CB -1.241 61.935 63.200 -0.039 0.000 0.814 24 S HN 0.224 nan 8.310 nan 0.000 0.477 25 C N 1.457 120.742 119.300 -0.025 0.000 2.413 25 C HA -0.127 4.311 4.460 -0.035 0.000 0.276 25 C C 2.886 177.914 174.990 0.063 0.000 1.236 25 C CA 1.103 60.124 59.018 0.005 0.000 1.735 25 C CB -1.215 26.525 27.740 -0.000 0.000 2.031 25 C HN 0.666 nan 8.230 nan 0.000 0.474 26 Q N 0.743 120.578 119.800 0.057 0.000 2.119 26 Q HA -0.208 4.111 4.340 -0.035 0.000 0.201 26 Q C 2.476 178.515 176.000 0.064 0.000 0.972 26 Q CA 1.380 57.239 55.803 0.094 0.000 0.847 26 Q CB -0.301 28.447 28.738 0.017 0.000 0.903 26 Q HN 0.652 nan 8.270 nan 0.000 0.433 27 R N 0.181 120.694 120.500 0.022 0.000 2.112 27 R HA -0.194 4.125 4.340 -0.035 0.000 0.242 27 R C 2.175 178.473 176.300 -0.002 0.000 1.137 27 R CA 1.987 58.088 56.100 0.002 0.000 0.944 27 R CB -0.401 29.889 30.300 -0.016 0.000 0.857 27 R HN 0.373 nan 8.270 nan 0.000 0.435 28 L N -0.198 121.028 121.223 0.004 0.000 2.156 28 L HA -0.103 4.216 4.340 -0.035 0.000 0.208 28 L C 2.502 179.364 176.870 -0.013 0.000 1.095 28 L CA 0.382 55.206 54.840 -0.027 0.000 0.770 28 L CB -0.570 41.466 42.059 -0.038 0.000 0.914 28 L HN 0.202 nan 8.230 nan 0.000 0.439 29 F N 1.438 121.303 119.950 -0.141 0.000 2.069 29 F HA -0.263 4.235 4.527 -0.047 0.000 0.298 29 F C 2.465 178.147 175.800 -0.196 0.000 1.113 29 F CA 1.613 59.519 58.000 -0.156 0.000 1.214 29 F CB -0.529 38.429 39.000 -0.070 0.000 0.978 29 F HN 0.005 nan 8.300 nan 0.000 0.474 30 M N -0.818 118.767 119.600 -0.026 0.000 2.080 30 M HA -0.238 4.220 4.480 -0.035 0.000 0.260 30 M C 2.111 178.337 176.300 -0.124 0.000 1.068 30 M CA 1.779 57.000 55.300 -0.132 0.000 1.109 30 M CB -0.841 31.705 32.600 -0.090 0.000 1.342 30 M HN -0.043 nan 8.290 nan 0.000 0.405 31 V N 0.878 120.725 119.914 -0.111 0.000 2.282 31 V HA -0.285 3.813 4.120 -0.035 0.000 0.249 31 V C 2.314 178.289 176.094 -0.197 0.000 1.057 31 V CA 1.866 64.085 62.300 -0.134 0.000 1.032 31 V CB -0.686 31.065 31.823 -0.119 0.000 0.645 31 V HN 0.450 nan 8.190 nan 0.000 0.447 32 L N -1.069 119.969 121.223 -0.309 0.000 2.046 32 L HA -0.177 4.142 4.340 -0.035 0.000 0.208 32 L C 2.378 179.024 176.870 -0.374 0.000 1.077 32 L CA 1.416 55.931 54.840 -0.542 0.000 0.747 32 L CB -0.449 40.890 42.059 -1.199 0.000 0.896 32 L HN 0.291 nan 8.230 nan 0.000 0.432 33 L N -0.722 120.363 121.223 -0.231 0.000 2.017 33 L HA -0.241 4.078 4.340 -0.035 0.000 0.208 33 L C 2.440 179.291 176.870 -0.032 0.000 1.073 33 L CA 1.269 56.072 54.840 -0.060 0.000 0.745 33 L CB -0.423 41.564 42.059 -0.120 0.000 0.894 33 L HN 0.254 nan 8.230 nan 0.000 0.432 34 L N -0.608 120.572 121.223 -0.071 0.000 2.191 34 L HA -0.174 4.145 4.340 -0.035 0.000 0.212 34 L C 2.573 179.438 176.870 -0.008 0.000 1.103 34 L CA 0.761 55.576 54.840 -0.042 0.000 0.769 34 L CB -0.463 41.554 42.059 -0.069 0.000 0.908 34 L HN 0.185 nan 8.230 nan 0.000 0.438 35 K N 0.349 120.733 120.400 -0.026 0.000 2.217 35 K HA 0.006 4.305 4.320 -0.035 0.000 0.202 35 K C 1.421 178.132 176.600 0.184 0.000 1.051 35 K CA 0.959 57.268 56.287 0.038 0.000 0.952 35 K CB -0.434 32.002 32.500 -0.106 0.000 0.736 35 K HN 0.377 nan 8.250 nan 0.000 0.453 36 G N 1.643 110.528 108.800 0.142 0.000 2.221 36 G HA2 -0.233 3.706 3.960 -0.035 0.000 0.265 36 G HA3 -0.233 3.706 3.960 -0.035 0.000 0.265 36 G C -0.001 175.087 174.900 0.313 0.000 1.041 36 G CA 0.507 45.729 45.100 0.203 0.000 0.807 36 G HN 0.244 nan 8.290 nan 0.000 0.502 37 V N 0.511 120.601 119.914 0.293 0.000 2.539 37 V HA 0.706 4.805 4.120 -0.035 0.000 0.292 37 V C -1.691 174.632 176.094 0.381 0.000 1.045 37 V CA -2.081 60.420 62.300 0.335 0.000 0.945 37 V CB 1.446 33.249 31.823 -0.033 0.000 0.993 37 V HN 0.119 nan 8.190 nan 0.000 0.464 38 P HA 0.341 nan 4.420 nan 0.000 0.268 38 P C -1.191 176.369 177.300 0.432 0.000 1.205 38 P CA 0.409 63.704 63.100 0.325 0.000 0.771 38 P CB 0.127 31.958 31.700 0.218 0.000 0.858 39 F N -1.833 118.217 119.950 0.167 0.000 2.770 39 F HA 0.575 5.081 4.527 -0.035 0.000 0.313 39 F C -1.472 174.427 175.800 0.164 0.000 1.154 39 F CA -0.897 57.181 58.000 0.130 0.000 0.923 39 F CB 0.783 39.827 39.000 0.073 0.000 1.301 39 F HN 0.008 nan 8.300 nan 0.000 0.449 40 T N 2.994 117.607 114.554 0.098 0.000 2.771 40 T HA 0.582 4.911 4.350 -0.035 0.000 0.281 40 T C -1.146 173.548 174.700 -0.010 0.000 0.982 40 T CA -0.418 61.649 62.100 -0.055 0.000 0.978 40 T CB 1.497 70.327 68.868 -0.064 0.000 0.930 40 T HN 0.776 nan 8.240 nan 0.000 0.447 41 L N 3.629 124.800 121.223 -0.086 0.000 2.287 41 L HA 0.590 4.909 4.340 -0.035 0.000 0.287 41 L C -0.472 176.272 176.870 -0.211 0.000 1.022 41 L CA -0.012 54.746 54.840 -0.137 0.000 0.814 41 L CB 1.152 43.093 42.059 -0.196 0.000 1.217 41 L HN 0.593 nan 8.230 nan 0.000 0.420 42 T N 2.679 117.049 114.554 -0.307 0.000 2.833 42 T HA 0.359 4.687 4.350 -0.035 0.000 0.297 42 T C -0.059 174.557 174.700 -0.139 0.000 1.015 42 T CA -0.481 61.456 62.100 -0.272 0.000 0.963 42 T CB 1.002 69.576 68.868 -0.490 0.000 0.955 42 T HN 0.734 nan 8.240 nan 0.000 0.449 43 T N 0.586 115.105 114.554 -0.058 0.000 2.899 43 T HA 0.647 4.976 4.350 -0.035 0.000 0.295 43 T C -0.099 174.638 174.700 0.060 0.000 1.033 43 T CA -0.600 61.503 62.100 0.004 0.000 1.084 43 T CB 0.729 69.605 68.868 0.012 0.000 0.979 43 T HN 0.310 nan 8.240 nan 0.000 0.532 44 V N 3.158 123.121 119.914 0.080 0.000 2.686 44 V HA 0.422 4.521 4.120 -0.035 0.000 0.306 44 V C -0.438 175.697 176.094 0.068 0.000 1.065 44 V CA -1.053 61.305 62.300 0.096 0.000 0.894 44 V CB 1.818 33.718 31.823 0.129 0.000 1.004 44 V HN 1.176 nan 8.190 nan 0.000 0.424 57 A N 0.188 123.136 122.820 0.213 0.000 2.374 57 A HA 0.825 5.124 4.320 -0.035 0.000 0.317 57 A C -2.871 174.748 177.584 0.057 0.000 1.094 57 A CA -1.786 50.306 52.037 0.091 0.000 0.765 57 A CB 0.765 19.807 19.000 0.071 0.000 1.268 57 A HN 0.191 nan 8.150 nan 0.000 0.438 58 P HA 0.188 nan 4.420 nan 0.000 0.260 58 P C 1.015 178.322 177.300 0.011 0.000 1.172 58 P CA 2.258 65.370 63.100 0.020 0.000 0.760 58 P CB 0.328 32.036 31.700 0.012 0.000 0.773 59 G N 2.119 110.922 108.800 0.006 0.000 2.153 59 G HA2 -0.267 3.671 3.960 -0.035 0.000 0.252 59 G HA3 -0.267 3.671 3.960 -0.035 0.000 0.252 59 G C 0.444 175.334 174.900 -0.016 0.000 0.994 59 G CA 0.074 45.172 45.100 -0.003 0.000 0.698 59 G HN 0.578 nan 8.290 nan 0.000 0.521 60 S N 0.294 115.981 115.700 -0.022 0.000 2.568 60 S HA 0.497 4.945 4.470 -0.035 0.000 0.282 60 S C 0.447 174.995 174.600 -0.087 0.000 1.338 60 S CA 0.736 58.897 58.200 -0.065 0.000 1.045 60 S CB 0.959 64.104 63.200 -0.091 0.000 0.873 60 S HN 0.879 nan 8.310 nan 0.000 0.516 61 Q N 0.927 120.662 119.800 -0.108 0.000 2.501 61 Q HA 0.624 4.943 4.340 -0.035 0.000 0.288 61 Q C -1.357 174.571 176.000 -0.120 0.000 1.051 61 Q CA -1.070 54.676 55.803 -0.095 0.000 0.788 61 Q CB 0.847 29.556 28.738 -0.048 0.000 1.469 61 Q HN 0.439 nan 8.270 nan 0.000 0.416 62 L N 1.998 123.166 121.223 -0.092 0.000 2.439 62 L HA 0.405 4.723 4.340 -0.035 0.000 0.269 62 L C -1.890 174.951 176.870 -0.048 0.000 1.179 62 L CA -1.815 52.982 54.840 -0.072 0.000 0.828 62 L CB 0.033 42.075 42.059 -0.028 0.000 1.106 62 L HN 0.508 nan 8.230 nan 0.000 0.467 63 P HA 0.383 nan 4.420 nan 0.000 0.277 63 P C -0.884 176.379 177.300 -0.061 0.000 1.240 63 P CA -0.222 62.860 63.100 -0.029 0.000 0.798 63 P CB 1.487 33.176 31.700 -0.019 0.000 0.979 64 I N 1.360 121.909 120.570 -0.034 0.000 2.647 64 I HA 0.365 4.513 4.170 -0.035 0.000 0.295 64 I C -0.501 175.672 176.117 0.092 0.000 1.078 64 I CA -1.152 60.098 61.300 -0.083 0.000 1.048 64 I CB 2.339 40.125 38.000 -0.357 0.000 1.239 64 I HN 0.168 nan 8.210 nan 0.000 0.421 65 L N 6.633 127.894 121.223 0.062 0.000 2.325 65 L HA 0.544 4.863 4.340 -0.035 0.000 0.281 65 L C -1.272 175.697 176.870 0.165 0.000 1.004 65 L CA -0.167 54.746 54.840 0.122 0.000 0.823 65 L CB 1.304 43.384 42.059 0.035 0.000 1.236 65 L HN 0.444 nan 8.230 nan 0.000 0.415 66 L N 5.584 126.978 121.223 0.284 0.000 2.275 66 L HA 0.373 4.691 4.340 -0.035 0.000 0.288 66 L C -1.378 175.643 176.870 0.251 0.000 1.046 66 L CA -0.607 54.393 54.840 0.267 0.000 0.805 66 L CB 1.154 43.435 42.059 0.370 0.000 1.193 66 L HN 0.618 nan 8.230 nan 0.000 0.426 67 Y N 3.785 124.111 120.300 0.043 0.000 2.329 67 Y HA 0.290 4.820 4.550 -0.034 0.000 0.328 67 Y C 0.199 176.128 175.900 0.048 0.000 0.992 67 Y CA -0.550 57.581 58.100 0.053 0.000 1.151 67 Y CB 0.951 39.430 38.460 0.031 0.000 1.150 67 Y HN 0.787 nan 8.280 nan 0.000 0.450 68 D N 1.796 121.935 120.400 -0.435 0.000 4.230 68 D HA -0.288 4.331 4.640 -0.035 0.000 0.138 68 D C 0.685 176.928 176.300 -0.094 0.000 0.772 68 D CA 2.576 56.403 54.000 -0.288 0.000 1.136 68 D CB -1.120 39.502 40.800 -0.296 0.000 0.547 68 D HN 0.506 nan 8.370 nan 0.000 0.537 69 S N -0.136 115.527 115.700 -0.061 0.000 2.578 69 S HA 0.137 4.585 4.470 -0.035 0.000 0.228 69 S C -0.345 174.253 174.600 -0.003 0.000 1.022 69 S CA -0.332 57.855 58.200 -0.022 0.000 0.967 69 S CB 0.624 63.803 63.200 -0.034 0.000 0.914 69 S HN 0.286 nan 8.310 nan 0.000 0.515 70 D N 2.656 123.058 120.400 0.003 0.000 2.443 70 D HA 0.360 4.978 4.640 -0.035 0.000 0.239 70 D C -0.157 176.169 176.300 0.044 0.000 1.136 70 D CA 0.547 54.556 54.000 0.015 0.000 0.879 70 D CB 0.995 41.806 40.800 0.018 0.000 1.195 70 D HN 0.294 nan 8.370 nan 0.000 0.443 71 A N 2.768 125.617 122.820 0.049 0.000 2.343 71 A HA 0.436 4.735 4.320 -0.035 0.000 0.308 71 A C -0.408 177.195 177.584 0.031 0.000 1.092 71 A CA -0.731 51.375 52.037 0.116 0.000 0.751 71 A CB 1.235 20.425 19.000 0.318 0.000 1.203 71 A HN 0.408 nan 8.150 nan 0.000 0.452 72 K N 1.625 122.008 120.400 -0.029 0.000 2.323 72 K HA 0.451 4.750 4.320 -0.035 0.000 0.259 72 K C 0.446 177.003 176.600 -0.071 0.000 0.947 72 K CA -0.158 56.083 56.287 -0.076 0.000 0.819 72 K CB 1.738 34.139 32.500 -0.165 0.000 1.109 72 K HN 0.778 nan 8.250 nan 0.000 0.429 73 T N -2.407 112.103 114.554 -0.073 0.000 3.023 73 T HA 0.109 4.437 4.350 -0.035 0.000 0.253 73 T C 0.086 174.736 174.700 -0.083 0.000 1.038 73 T CA -0.139 61.891 62.100 -0.117 0.000 0.962 73 T CB 0.163 68.942 68.868 -0.148 0.000 1.018 73 T HN 0.302 nan 8.240 nan 0.000 0.521 74 D N 1.762 122.130 120.400 -0.053 0.000 2.193 74 D HA 0.356 4.974 4.640 -0.035 0.000 0.244 74 D C 0.744 177.027 176.300 -0.028 0.000 1.064 74 D CA -0.396 53.582 54.000 -0.036 0.000 0.845 74 D CB 2.009 42.795 40.800 -0.023 0.000 1.148 74 D HN -0.036 nan 8.370 nan 0.000 0.464 75 T N 1.284 115.824 114.554 -0.023 0.000 2.708 75 T HA -0.163 4.165 4.350 -0.035 0.000 0.266 75 T C 1.822 176.515 174.700 -0.011 0.000 1.037 75 T CA 0.681 62.770 62.100 -0.019 0.000 1.146 75 T CB -0.081 68.777 68.868 -0.018 0.000 0.865 75 T HN 0.203 nan 8.240 nan 0.000 0.435 76 L N 1.259 122.479 121.223 -0.005 0.000 2.017 76 L HA -0.077 4.241 4.340 -0.035 0.000 0.208 76 L C 2.627 179.502 176.870 0.008 0.000 1.073 76 L CA 1.842 56.683 54.840 0.001 0.000 0.745 76 L CB -0.920 41.142 42.059 0.004 0.000 0.894 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 Q N -0.438 119.365 119.800 0.006 0.000 2.030 77 Q HA -0.251 4.068 4.340 -0.035 0.000 0.204 77 Q C 2.284 178.306 176.000 0.036 0.000 0.986 77 Q CA 2.653 58.466 55.803 0.015 0.000 0.843 77 Q CB -0.305 28.430 28.738 -0.005 0.000 0.904 77 Q HN 0.638 nan 8.270 nan 0.000 0.420 78 I N 0.687 121.265 120.570 0.012 0.000 2.163 78 I HA -0.307 3.842 4.170 -0.035 0.000 0.243 78 I C 2.589 178.748 176.117 0.069 0.000 1.085 78 I CA 1.779 63.097 61.300 0.030 0.000 1.347 78 I CB -0.459 37.537 38.000 -0.007 0.000 1.044 78 I HN 0.433 nan 8.210 nan 0.000 0.408 79 E N 1.150 121.364 120.200 0.022 0.000 2.038 79 E HA -0.275 4.054 4.350 -0.035 0.000 0.195 79 E C 1.753 178.352 176.600 -0.002 0.000 1.000 79 E CA 1.837 58.235 56.400 -0.004 0.000 0.803 79 E CB 0.039 29.730 29.700 -0.015 0.000 0.750 79 E HN 0.395 nan 8.360 nan 0.000 0.448 80 D N 0.031 120.442 120.400 0.018 0.000 2.123 80 D HA -0.189 4.430 4.640 -0.035 0.000 0.196 80 D C 1.708 178.013 176.300 0.008 0.000 0.992 80 D CA 0.933 54.938 54.000 0.009 0.000 0.833 80 D CB -0.515 40.299 40.800 0.024 0.000 0.954 80 D HN 0.241 nan 8.370 nan 0.000 0.455 81 F N 1.382 121.281 119.950 -0.086 0.000 2.095 81 F HA -0.174 4.329 4.527 -0.040 0.000 0.298 81 F C 2.130 177.833 175.800 -0.163 0.000 1.104 81 F CA 1.264 59.195 58.000 -0.114 0.000 1.232 81 F CB -0.317 38.615 39.000 -0.114 0.000 0.987 81 F HN -0.108 nan 8.300 nan 0.000 0.475 82 L N -0.066 121.048 121.223 -0.181 0.000 2.056 82 L HA -0.161 4.158 4.340 -0.035 0.000 0.207 82 L C 2.442 179.116 176.870 -0.327 0.000 1.078 82 L CA 1.656 56.300 54.840 -0.327 0.000 0.749 82 L CB -0.805 41.151 42.059 -0.172 0.000 0.901 82 L HN 0.154 nan 8.230 nan 0.000 0.433 83 E N 0.351 120.427 120.200 -0.207 0.000 2.153 83 E HA -0.239 4.090 4.350 -0.035 0.000 0.194 83 E C 2.058 178.549 176.600 -0.182 0.000 0.988 83 E CA 1.301 57.603 56.400 -0.163 0.000 0.811 83 E CB 0.035 29.675 29.700 -0.100 0.000 0.746 83 E HN 0.307 nan 8.360 nan 0.000 0.466 84 E N -0.725 119.341 120.200 -0.224 0.000 2.033 84 E HA -0.089 4.240 4.350 -0.035 0.000 0.189 84 E C 1.920 178.350 176.600 -0.283 0.000 0.979 84 E CA 1.748 58.022 56.400 -0.210 0.000 0.802 84 E CB -0.070 29.528 29.700 -0.170 0.000 0.763 84 E HN 0.492 nan 8.360 nan 0.000 0.449 85 T N -1.414 112.835 114.554 -0.508 0.000 3.067 85 T HA 0.085 4.414 4.350 -0.035 0.000 0.261 85 T C 1.153 175.612 174.700 -0.402 0.000 1.110 85 T CA 0.121 61.908 62.100 -0.522 0.000 1.113 85 T CB -0.049 68.268 68.868 -0.919 0.000 0.917 85 T HN -0.062 nan 8.240 nan 0.000 0.499 86 L N 1.946 122.920 121.223 -0.416 0.000 2.335 86 L HA 0.710 5.028 4.340 -0.035 0.000 0.268 86 L C 0.551 177.367 176.870 -0.090 0.000 1.037 86 L CA -0.840 53.761 54.840 -0.399 0.000 0.895 86 L CB 1.053 42.661 42.059 -0.751 0.000 1.266 86 L HN 0.289 nan 8.230 nan 0.000 0.439 87 G N 1.986 110.838 108.800 0.086 0.000 2.816 87 G HA2 0.699 4.638 3.960 -0.035 0.000 0.288 87 G HA3 0.699 4.638 3.960 -0.035 0.000 0.288 87 G C -2.996 171.981 174.900 0.128 0.000 1.334 87 G CA -1.679 43.469 45.100 0.080 0.000 0.978 87 G HN 0.112 nan 8.290 nan 0.000 0.493 88 P HA 0.152 nan 4.420 nan 0.000 0.267 88 P C -1.776 175.529 177.300 0.009 0.000 1.201 88 P CA -0.612 62.499 63.100 0.019 0.000 0.775 88 P CB 0.582 32.282 31.700 -0.001 0.000 0.854 89 P HA 0.019 nan 4.420 nan 0.000 0.234 89 P C 0.582 177.805 177.300 -0.127 0.000 1.175 89 P CA 0.836 63.903 63.100 -0.056 0.000 0.801 89 P CB 0.151 31.818 31.700 -0.055 0.000 0.891 90 D N -0.550 119.729 120.400 -0.203 0.000 2.178 90 D HA -0.046 4.573 4.640 -0.035 0.000 0.201 90 D C 0.205 175.992 176.300 -0.855 0.000 0.980 90 D CA 1.208 54.872 54.000 -0.560 0.000 0.842 90 D CB -0.136 40.237 40.800 -0.711 0.000 0.948 90 D HN 0.244 nan 8.370 nan 0.000 0.472 91 F N -0.234 119.700 119.950 -0.027 0.000 2.578 91 F HA 0.351 4.857 4.527 -0.034 0.000 0.311 91 F C -2.226 173.549 175.800 -0.042 0.000 1.094 91 F CA -2.697 55.282 58.000 -0.034 0.000 0.923 91 F CB 1.930 40.902 39.000 -0.048 0.000 1.230 91 F HN -0.340 nan 8.300 nan 0.000 0.450 92 P HA 0.050 nan 4.420 nan 0.000 0.276 92 P C -0.364 176.957 177.300 0.035 0.000 1.230 92 P CA -0.120 63.012 63.100 0.053 0.000 0.776 92 P CB 1.610 33.330 31.700 0.033 0.000 0.888 93 S N 2.666 118.369 115.700 0.005 0.000 2.531 93 S HA 0.159 4.608 4.470 -0.035 0.000 0.279 93 S C 0.999 175.582 174.600 -0.028 0.000 1.305 93 S CA -0.487 57.702 58.200 -0.019 0.000 1.058 93 S CB -0.504 62.679 63.200 -0.028 0.000 0.899 93 S HN 0.359 nan 8.310 nan 0.000 0.493 94 L N 3.773 124.972 121.223 -0.039 0.000 2.693 94 L HA 0.371 4.689 4.340 -0.035 0.000 0.235 94 L C 1.218 178.065 176.870 -0.038 0.000 1.127 94 L CA -0.332 54.484 54.840 -0.040 0.000 0.914 94 L CB -0.424 41.604 42.059 -0.051 0.000 1.193 94 L HN 0.740 nan 8.230 nan 0.000 0.502 95 A N 1.589 124.385 122.820 -0.041 0.000 2.540 95 A HA 0.328 4.626 4.320 -0.035 0.000 0.239 95 A C -2.162 175.399 177.584 -0.037 0.000 1.061 95 A CA -0.721 51.294 52.037 -0.037 0.000 0.758 95 A CB -0.564 18.411 19.000 -0.041 0.000 0.991 95 A HN -0.028 nan 8.150 nan 0.000 0.502 96 P HA 0.245 nan 4.420 nan 0.000 0.272 96 P C 0.480 177.732 177.300 -0.080 0.000 1.223 96 P CA -0.341 62.750 63.100 -0.015 0.000 0.784 96 P CB 0.610 32.338 31.700 0.047 0.000 0.923 97 R N 0.717 121.099 120.500 -0.197 0.000 2.148 97 R HA 0.005 4.324 4.340 -0.035 0.000 0.223 97 R C 0.115 176.163 176.300 -0.420 0.000 1.088 97 R CA 1.128 56.975 56.100 -0.421 0.000 0.985 97 R CB -0.169 29.655 30.300 -0.793 0.000 0.880 97 R HN 0.563 nan 8.270 nan 0.000 0.451 98 Y N -0.499 119.846 120.300 0.075 0.000 2.341 98 Y HA 0.275 4.802 4.550 -0.039 0.000 0.338 98 Y C 1.079 177.006 175.900 0.045 0.000 0.965 98 Y CA -0.946 57.202 58.100 0.081 0.000 1.108 98 Y CB 1.424 39.970 38.460 0.144 0.000 1.180 98 Y HN -0.216 nan 8.280 nan 0.000 0.458 99 R N 1.591 122.188 120.500 0.162 0.000 2.140 99 R HA -0.275 4.044 4.340 -0.035 0.000 0.250 99 R C 1.714 178.019 176.300 0.010 0.000 1.150 99 R CA 2.395 58.534 56.100 0.065 0.000 0.966 99 R CB 0.045 30.372 30.300 0.045 0.000 0.869 99 R HN 0.913 nan 8.270 nan 0.000 0.445 100 E N -0.486 119.702 120.200 -0.020 0.000 2.268 100 E HA -0.105 4.223 4.350 -0.035 0.000 0.195 100 E C 1.543 177.905 176.600 -0.398 0.000 0.995 100 E CA 1.044 57.285 56.400 -0.266 0.000 0.836 100 E CB 0.134 29.585 29.700 -0.415 0.000 0.763 100 E HN 0.320 nan 8.360 nan 0.000 0.491 101 S N 0.620 116.275 115.700 -0.075 0.000 2.419 101 S HA -0.136 4.313 4.470 -0.035 0.000 0.233 101 S C 1.416 176.015 174.600 -0.002 0.000 1.016 101 S CA 1.232 59.474 58.200 0.071 0.000 0.974 101 S CB -0.276 63.071 63.200 0.246 0.000 0.786 101 S HN 0.377 nan 8.310 nan 0.000 0.492 102 N N 0.230 118.916 118.700 -0.022 0.000 2.416 102 N HA -0.035 4.684 4.740 -0.035 0.000 0.177 102 N C 1.800 177.290 175.510 -0.034 0.000 1.036 102 N CA 1.350 54.392 53.050 -0.012 0.000 0.901 102 N CB 0.119 38.605 38.487 -0.002 0.000 0.976 102 N HN 0.545 nan 8.380 nan 0.000 0.444 103 T N -2.780 111.721 114.554 -0.089 0.000 3.000 103 T HA 0.353 4.682 4.350 -0.035 0.000 0.248 103 T C 0.774 175.410 174.700 -0.106 0.000 1.034 103 T CA -0.388 61.664 62.100 -0.080 0.000 1.060 103 T CB 0.006 68.827 68.868 -0.078 0.000 0.983 103 T HN 0.051 nan 8.240 nan 0.000 0.482 104 A N 0.875 123.565 122.820 -0.216 0.000 2.546 104 A HA 0.505 4.804 4.320 -0.035 0.000 0.243 104 A C 1.736 179.293 177.584 -0.045 0.000 1.063 104 A CA 0.435 52.362 52.037 -0.183 0.000 0.757 104 A CB -1.220 17.595 19.000 -0.307 0.000 0.991 104 A HN 1.638 nan 8.150 nan 0.000 0.503 105 G N 2.256 111.051 108.800 -0.008 0.000 2.179 105 G HA2 -0.282 3.656 3.960 -0.035 0.000 0.260 105 G HA3 -0.282 3.656 3.960 -0.035 0.000 0.260 105 G C 0.821 175.758 174.900 0.062 0.000 0.977 105 G CA 0.625 45.745 45.100 0.035 0.000 0.641 105 G HN 0.739 nan 8.290 nan 0.000 0.533 106 N N 1.229 119.961 118.700 0.054 0.000 2.453 106 N HA -0.001 4.718 4.740 -0.035 0.000 0.183 106 N C 1.575 177.186 175.510 0.168 0.000 1.041 106 N CA 1.680 54.790 53.050 0.099 0.000 0.900 106 N CB -0.106 38.426 38.487 0.075 0.000 0.961 106 N HN 0.769 nan 8.380 nan 0.000 0.443 107 D N -1.640 118.821 120.400 0.102 0.000 2.398 107 D HA 0.051 4.670 4.640 -0.035 0.000 0.210 107 D C 1.622 177.796 176.300 -0.210 0.000 1.094 107 D CA -0.071 53.911 54.000 -0.030 0.000 0.839 107 D CB -0.338 40.440 40.800 -0.036 0.000 0.963 107 D HN -0.098 nan 8.370 nan 0.000 0.506 108 V N 0.341 120.254 119.914 -0.002 0.000 2.295 108 V HA -0.207 3.892 4.120 -0.035 0.000 0.246 108 V C 2.078 178.246 176.094 0.123 0.000 1.049 108 V CA 1.448 63.766 62.300 0.030 0.000 1.024 108 V CB -0.685 31.189 31.823 0.086 0.000 0.648 108 V HN 0.130 nan 8.190 nan 0.000 0.447 109 F N 1.122 121.125 119.950 0.088 0.000 2.186 109 F HA -0.180 4.441 4.527 0.156 0.000 0.299 109 F C 2.655 178.627 175.800 0.286 0.000 1.090 109 F CA 2.077 60.210 58.000 0.221 0.000 1.307 109 F CB -0.532 38.599 39.000 0.218 0.000 1.019 109 F HN 0.487 nan 8.300 nan 0.000 0.489 110 H N -0.907 118.286 119.070 0.205 0.000 2.470 110 H HA -0.003 4.529 4.556 -0.041 0.000 0.289 110 H C 1.754 177.103 175.328 0.035 0.000 1.033 110 H CA 1.197 57.290 56.048 0.075 0.000 1.331 110 H CB -0.420 29.411 29.762 0.115 0.000 1.414 110 H HN 0.258 nan 8.280 nan 0.000 0.545 111 K N 0.267 120.490 120.400 -0.295 0.000 2.228 111 K HA -0.031 4.268 4.320 -0.035 0.000 0.202 111 K C 1.933 178.557 176.600 0.040 0.000 1.051 111 K CA 0.900 57.112 56.287 -0.126 0.000 0.960 111 K CB -0.160 32.224 32.500 -0.192 0.000 0.743 111 K HN 0.177 nan 8.250 nan 0.000 0.458 112 F N 1.530 121.430 119.950 -0.084 0.000 2.102 112 F HA -0.210 4.307 4.527 -0.017 0.000 0.298 112 F C 1.902 177.697 175.800 -0.007 0.000 1.105 112 F CA 1.572 59.567 58.000 -0.007 0.000 1.239 112 F CB -0.467 38.479 39.000 -0.089 0.000 0.991 112 F HN -0.145 nan 8.300 nan 0.000 0.474 113 S N 0.951 116.354 115.700 -0.494 0.000 2.368 113 S HA -0.140 4.308 4.470 -0.035 0.000 0.225 113 S C 2.364 176.788 174.600 -0.293 0.000 1.030 113 S CA 1.072 58.938 58.200 -0.557 0.000 0.999 113 S CB -1.017 61.995 63.200 -0.313 0.000 0.844 113 S HN 0.588 nan 8.310 nan 0.000 0.459 114 A N 1.328 124.081 122.820 -0.112 0.000 1.877 114 A HA -0.084 4.215 4.320 -0.035 0.000 0.216 114 A C 1.919 179.488 177.584 -0.026 0.000 1.186 114 A CA 1.581 53.600 52.037 -0.031 0.000 0.620 114 A CB -0.878 18.153 19.000 0.051 0.000 0.822 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 F N 0.176 120.046 119.950 -0.132 0.000 2.075 115 F HA -0.126 4.376 4.527 -0.042 0.000 0.297 115 F C 1.790 177.507 175.800 -0.138 0.000 1.113 115 F CA 1.783 59.737 58.000 -0.077 0.000 1.218 115 F CB -0.387 38.625 39.000 0.019 0.000 0.984 115 F HN 0.181 nan 8.300 nan 0.000 0.472 116 I N 0.539 120.777 120.570 -0.553 0.000 2.676 116 I HA -0.145 4.004 4.170 -0.035 0.000 0.259 116 I C 1.757 177.594 176.117 -0.467 0.000 1.194 116 I CA 1.261 62.149 61.300 -0.687 0.000 1.473 116 I CB -0.569 36.993 38.000 -0.729 0.000 1.096 116 I HN -0.017 nan 8.210 nan 0.000 0.443 117 K N 0.310 120.503 120.400 -0.346 0.000 2.379 117 K HA 0.095 4.393 4.320 -0.035 0.000 0.194 117 K C 0.559 177.044 176.600 -0.192 0.000 1.031 117 K CA -0.034 56.116 56.287 -0.228 0.000 1.037 117 K CB -0.883 31.515 32.500 -0.169 0.000 0.824 117 K HN 0.309 nan 8.250 nan 0.000 0.516 118 N N 2.847 121.422 118.700 -0.208 0.000 2.411 118 N HA -0.048 4.671 4.740 -0.035 0.000 0.265 118 N C -1.829 173.605 175.510 -0.127 0.000 1.266 118 N CA -0.565 52.402 53.050 -0.137 0.000 0.889 118 N CB 0.911 39.333 38.487 -0.107 0.000 1.069 118 N HN -0.111 nan 8.380 nan 0.000 0.476 119 P HA 0.066 nan 4.420 nan 0.000 0.245 119 P C -0.664 176.605 177.300 -0.051 0.000 1.203 119 P CA 0.239 63.297 63.100 -0.070 0.000 0.792 119 P CB 0.447 32.114 31.700 -0.055 0.000 0.997 120 V N 2.552 122.442 119.914 -0.040 0.000 2.353 120 V HA 0.146 4.245 4.120 -0.035 0.000 0.264 120 V C -1.324 174.761 176.094 -0.014 0.000 1.049 120 V CA -1.278 61.009 62.300 -0.021 0.000 0.896 120 V CB 0.805 32.622 31.823 -0.009 0.000 1.025 120 V HN -0.036 nan 8.190 nan 0.000 0.475 121 P HA -0.233 nan 4.420 nan 0.000 0.216 121 P C 1.544 178.850 177.300 0.011 0.000 1.157 121 P CA 1.966 65.062 63.100 -0.006 0.000 0.880 121 P CB 0.260 31.956 31.700 -0.008 0.000 0.791 122 A N -0.976 121.850 122.820 0.011 0.000 2.172 122 A HA -0.148 4.150 4.320 -0.035 0.000 0.216 122 A C 1.942 179.545 177.584 0.032 0.000 1.154 122 A CA 1.228 53.277 52.037 0.019 0.000 0.701 122 A CB -0.646 18.362 19.000 0.014 0.000 0.789 122 A HN 0.164 nan 8.150 nan 0.000 0.465 123 Q N -1.043 118.779 119.800 0.036 0.000 2.281 123 Q HA 0.012 4.331 4.340 -0.035 0.000 0.215 123 Q C 0.817 176.875 176.000 0.096 0.000 0.867 123 Q CA 0.614 56.450 55.803 0.055 0.000 0.940 123 Q CB 0.102 28.866 28.738 0.043 0.000 1.111 123 Q HN 0.735 nan 8.270 nan 0.000 0.513 124 D N 1.667 122.124 120.400 0.095 0.000 2.087 124 D HA -0.204 4.415 4.640 -0.035 0.000 0.192 124 D C 1.757 178.212 176.300 0.259 0.000 0.993 124 D CA 1.282 55.384 54.000 0.170 0.000 0.828 124 D CB 0.413 41.274 40.800 0.102 0.000 0.968 124 D HN -0.003 nan 8.370 nan 0.000 0.448 125 E N -0.119 120.181 120.200 0.167 0.000 2.085 125 E HA -0.189 4.140 4.350 -0.035 0.000 0.194 125 E C 2.053 178.751 176.600 0.164 0.000 0.994 125 E CA 1.053 57.553 56.400 0.167 0.000 0.801 125 E CB -0.518 29.243 29.700 0.102 0.000 0.743 125 E HN 0.372 nan 8.360 nan 0.000 0.453 126 A N 1.058 123.950 122.820 0.120 0.000 1.865 126 A HA -0.174 4.125 4.320 -0.035 0.000 0.217 126 A C 2.432 180.071 177.584 0.091 0.000 1.191 126 A CA 1.430 53.518 52.037 0.086 0.000 0.623 126 A CB -0.855 18.184 19.000 0.066 0.000 0.826 126 A HN 0.239 nan 8.150 nan 0.000 0.444 127 L N -2.209 119.104 121.223 0.151 0.000 2.131 127 L HA -0.192 4.127 4.340 -0.035 0.000 0.210 127 L C 2.575 179.512 176.870 0.112 0.000 1.092 127 L CA 1.544 56.489 54.840 0.175 0.000 0.759 127 L CB -0.567 41.660 42.059 0.281 0.000 0.903 127 L HN 0.589 nan 8.230 nan 0.000 0.435 128 Y N 0.748 121.011 120.300 -0.063 0.000 2.200 128 Y HA -0.234 4.294 4.550 -0.038 0.000 0.290 128 Y C 2.742 178.485 175.900 -0.262 0.000 1.137 128 Y CA 1.402 59.222 58.100 -0.467 0.000 1.163 128 Y CB -0.085 38.112 38.460 -0.437 0.000 0.988 128 Y HN 0.151 nan 8.280 nan 0.000 0.518 129 Q N 0.297 120.002 119.800 -0.158 0.000 2.170 129 Q HA -0.217 4.102 4.340 -0.035 0.000 0.203 129 Q C 2.147 178.033 176.000 -0.190 0.000 0.976 129 Q CA 1.682 57.370 55.803 -0.191 0.000 0.858 129 Q CB -0.393 28.310 28.738 -0.057 0.000 0.907 129 Q HN 0.674 nan 8.270 nan 0.000 0.433 130 Q N 0.056 119.778 119.800 -0.129 0.000 2.079 130 Q HA -0.139 4.180 4.340 -0.035 0.000 0.200 130 Q C 2.155 178.064 176.000 -0.152 0.000 0.974 130 Q CA 0.953 56.696 55.803 -0.101 0.000 0.840 130 Q CB -0.158 28.557 28.738 -0.039 0.000 0.898 130 Q HN 0.223 nan 8.270 nan 0.000 0.430 131 L N 0.671 121.764 121.223 -0.216 0.000 2.017 131 L HA -0.183 4.135 4.340 -0.035 0.000 0.208 131 L C 1.931 178.630 176.870 -0.285 0.000 1.073 131 L CA 1.681 56.379 54.840 -0.237 0.000 0.745 131 L CB -0.490 41.395 42.059 -0.290 0.000 0.894 131 L HN 0.192 nan 8.230 nan 0.000 0.432 132 L N -0.802 120.157 121.223 -0.440 0.000 2.083 132 L HA -0.198 4.121 4.340 -0.035 0.000 0.209 132 L C 2.765 179.516 176.870 -0.199 0.000 1.083 132 L CA 1.316 55.939 54.840 -0.361 0.000 0.752 132 L CB -0.559 41.236 42.059 -0.440 0.000 0.899 132 L HN 0.297 nan 8.230 nan 0.000 0.433 133 R N 0.692 121.092 120.500 -0.168 0.000 2.092 133 R HA -0.103 4.216 4.340 -0.035 0.000 0.231 133 R C 2.216 178.468 176.300 -0.080 0.000 1.119 133 R CA 1.601 57.640 56.100 -0.103 0.000 0.970 133 R CB -0.536 29.715 30.300 -0.081 0.000 0.864 133 R HN 0.306 nan 8.270 nan 0.000 0.440 134 A N 0.163 122.930 122.820 -0.089 0.000 1.930 134 A HA -0.049 4.249 4.320 -0.035 0.000 0.217 134 A C 2.195 179.749 177.584 -0.049 0.000 1.175 134 A CA 1.215 53.214 52.037 -0.065 0.000 0.627 134 A CB -0.503 18.449 19.000 -0.079 0.000 0.815 134 A HN 0.348 nan 8.150 nan 0.000 0.443 135 L N -0.838 120.346 121.223 -0.066 0.000 2.093 135 L HA -0.172 4.147 4.340 -0.035 0.000 0.208 135 L C 3.075 179.924 176.870 -0.035 0.000 1.085 135 L CA 0.963 55.777 54.840 -0.043 0.000 0.755 135 L CB -0.453 41.568 42.059 -0.063 0.000 0.904 135 L HN 0.438 nan 8.230 nan 0.000 0.435 136 A N 0.081 122.871 122.820 -0.050 0.000 1.902 136 A HA -0.208 4.091 4.320 -0.035 0.000 0.217 136 A C 2.363 179.934 177.584 -0.022 0.000 1.181 136 A CA 1.467 53.481 52.037 -0.038 0.000 0.623 136 A CB -0.422 18.550 19.000 -0.047 0.000 0.818 136 A HN 0.304 nan 8.150 nan 0.000 0.443 137 R N -1.177 119.311 120.500 -0.021 0.000 2.081 137 R HA -0.091 4.228 4.340 -0.035 0.000 0.235 137 R C 2.120 178.429 176.300 0.015 0.000 1.131 137 R CA 1.364 57.460 56.100 -0.006 0.000 0.960 137 R CB -0.526 29.765 30.300 -0.015 0.000 0.856 137 R HN 0.494 nan 8.270 nan 0.000 0.436 138 L N 1.395 122.624 121.223 0.010 0.000 2.012 138 L HA -0.209 4.110 4.340 -0.035 0.000 0.210 138 L C 1.634 178.518 176.870 0.024 0.000 1.073 138 L CA 2.131 56.988 54.840 0.028 0.000 0.748 138 L CB -0.706 41.364 42.059 0.019 0.000 0.891 138 L HN 0.103 nan 8.230 nan 0.000 0.431 139 D N -1.393 119.008 120.400 0.001 0.000 2.123 139 D HA -0.195 4.423 4.640 -0.035 0.000 0.196 139 D C 2.108 178.395 176.300 -0.022 0.000 0.992 139 D CA 1.520 55.510 54.000 -0.017 0.000 0.833 139 D CB 0.036 40.826 40.800 -0.016 0.000 0.954 139 D HN 0.422 nan 8.370 nan 0.000 0.455 140 S N -1.110 114.589 115.700 -0.000 0.000 2.359 140 S HA -0.203 4.246 4.470 -0.035 0.000 0.224 140 S C 1.676 176.286 174.600 0.017 0.000 1.035 140 S CA 1.096 59.297 58.200 0.002 0.000 1.018 140 S CB -0.630 62.578 63.200 0.014 0.000 0.876 140 S HN 0.451 nan 8.310 nan 0.000 0.448 141 Y N 2.037 122.289 120.300 -0.080 0.000 2.181 141 Y HA -0.041 4.485 4.550 -0.041 0.000 0.288 141 Y C 1.835 177.667 175.900 -0.114 0.000 1.146 141 Y CA 1.111 59.155 58.100 -0.093 0.000 1.164 141 Y CB -0.504 37.904 38.460 -0.088 0.000 0.982 141 Y HN 0.157 nan 8.280 nan 0.000 0.515 142 L N -0.089 121.001 121.223 -0.222 0.000 2.201 142 L HA -0.167 4.152 4.340 -0.035 0.000 0.212 142 L C 2.144 178.855 176.870 -0.265 0.000 1.105 142 L CA 1.121 55.769 54.840 -0.319 0.000 0.775 142 L CB -0.320 41.601 42.059 -0.229 0.000 0.913 142 L HN 0.139 nan 8.230 nan 0.000 0.440 143 R N -0.094 120.294 120.500 -0.187 0.000 2.300 143 R HA 0.264 4.583 4.340 -0.035 0.000 0.199 143 R C 0.512 176.715 176.300 -0.161 0.000 0.920 143 R CA 0.207 56.219 56.100 -0.147 0.000 1.046 143 R CB 0.137 30.381 30.300 -0.093 0.000 0.984 143 R HN 0.126 nan 8.270 nan 0.000 0.493 144 A N 3.128 125.823 122.820 -0.209 0.000 2.274 144 A HA 0.457 4.755 4.320 -0.035 0.000 0.309 144 A C -2.351 175.084 177.584 -0.248 0.000 1.226 144 A CA -1.764 50.163 52.037 -0.185 0.000 0.853 144 A CB 0.477 19.400 19.000 -0.129 0.000 1.146 144 A HN -0.116 nan 8.150 nan 0.000 0.518 145 P HA 0.098 nan 4.420 nan 0.000 0.262 145 P C -0.377 176.742 177.300 -0.302 0.000 1.182 145 P CA 0.447 63.406 63.100 -0.236 0.000 0.761 145 P CB 0.333 31.927 31.700 -0.176 0.000 0.795 146 L N 2.191 123.166 121.223 -0.413 0.000 2.456 146 L HA 0.183 4.501 4.340 -0.035 0.000 0.257 146 L C 2.145 178.726 176.870 -0.482 0.000 1.162 146 L CA -0.265 54.248 54.840 -0.546 0.000 0.808 146 L CB 0.167 41.837 42.059 -0.648 0.000 1.136 146 L HN 0.460 nan 8.230 nan 0.000 0.466 147 E N 0.631 120.561 120.200 -0.449 0.000 2.055 147 E HA -0.322 4.007 4.350 -0.035 0.000 0.209 147 E C 1.917 178.487 176.600 -0.050 0.000 1.036 147 E CA 2.224 58.539 56.400 -0.142 0.000 0.849 147 E CB -0.121 29.620 29.700 0.068 0.000 0.767 147 E HN 0.796 nan 8.360 nan 0.000 0.461 148 H N -0.437 118.708 119.070 0.124 0.000 2.489 148 H HA -0.069 4.465 4.556 -0.037 0.000 0.295 148 H C 1.537 176.889 175.328 0.040 0.000 1.082 148 H CA 1.431 57.545 56.048 0.109 0.000 1.295 148 H CB -0.182 29.677 29.762 0.162 0.000 1.380 148 H HN 0.381 nan 8.280 nan 0.000 0.548 149 E N 0.746 120.650 120.200 -0.494 0.000 2.112 149 E HA 0.011 4.340 4.350 -0.035 0.000 0.190 149 E C 2.468 178.980 176.600 -0.146 0.000 0.979 149 E CA 0.500 56.718 56.400 -0.303 0.000 0.814 149 E CB 0.216 29.686 29.700 -0.383 0.000 0.762 149 E HN 0.444 nan 8.360 nan 0.000 0.460 150 L N 0.538 121.677 121.223 -0.140 0.000 2.217 150 L HA -0.047 4.271 4.340 -0.035 0.000 0.211 150 L C 2.528 179.376 176.870 -0.037 0.000 1.107 150 L CA 0.436 55.227 54.840 -0.081 0.000 0.783 150 L CB -0.388 41.622 42.059 -0.080 0.000 0.919 150 L HN 0.107 nan 8.230 nan 0.000 0.442 151 A N 0.806 123.618 122.820 -0.014 0.000 1.873 151 A HA -0.178 4.121 4.320 -0.035 0.000 0.218 151 A C 2.403 179.993 177.584 0.010 0.000 1.193 151 A CA 2.076 54.122 52.037 0.016 0.000 0.629 151 A CB -1.306 17.725 19.000 0.052 0.000 0.826 151 A HN 0.416 nan 8.150 nan 0.000 0.447 152 G N -0.821 107.986 108.800 0.012 0.000 2.414 152 G HA2 0.006 3.945 3.960 -0.035 0.000 0.215 152 G HA3 0.006 3.945 3.960 -0.035 0.000 0.215 152 G C 0.597 175.494 174.900 -0.006 0.000 1.188 152 G CA 0.673 45.778 45.100 0.009 0.000 0.783 152 G HN 0.611 nan 8.290 nan 0.000 0.537 153 E N 0.569 120.756 120.200 -0.021 0.000 2.255 153 E HA 0.207 4.536 4.350 -0.035 0.000 0.245 153 E C -2.092 174.486 176.600 -0.036 0.000 0.909 153 E CA -1.786 54.597 56.400 -0.027 0.000 0.747 153 E CB 2.487 32.168 29.700 -0.033 0.000 1.215 153 E HN 0.095 nan 8.360 nan 0.000 0.424 154 P HA -0.126 nan 4.420 nan 0.000 0.226 154 P C 0.967 178.247 177.300 -0.032 0.000 1.153 154 P CA 0.985 64.067 63.100 -0.029 0.000 0.777 154 P CB 0.351 32.039 31.700 -0.020 0.000 0.794 155 Q N -1.080 118.701 119.800 -0.031 0.000 2.245 155 Q HA -0.008 4.311 4.340 -0.035 0.000 0.201 155 Q C 0.562 176.539 176.000 -0.039 0.000 0.955 155 Q CA -0.087 55.698 55.803 -0.031 0.000 0.870 155 Q CB -0.407 28.316 28.738 -0.026 0.000 0.945 155 Q HN 0.170 nan 8.270 nan 0.000 0.461 156 L N 1.718 122.913 121.223 -0.047 0.000 2.640 156 L HA -0.164 4.155 4.340 -0.035 0.000 0.280 156 L C 0.920 177.754 176.870 -0.061 0.000 1.229 156 L CA 1.163 55.969 54.840 -0.057 0.000 0.919 156 L CB 0.374 42.389 42.059 -0.073 0.000 1.168 156 L HN 0.070 nan 8.230 nan 0.000 0.496 157 R N 2.114 122.580 120.500 -0.057 0.000 2.195 157 R HA 0.153 4.472 4.340 -0.035 0.000 0.197 157 R C -0.169 176.090 176.300 -0.069 0.000 0.990 157 R CA 0.189 56.254 56.100 -0.057 0.000 1.048 157 R CB 0.403 30.676 30.300 -0.045 0.000 0.997 157 R HN 0.645 nan 8.270 nan 0.000 0.502 158 E N 0.974 121.130 120.200 -0.073 0.000 2.224 158 E HA 0.177 4.506 4.350 -0.035 0.000 0.265 158 E C -1.157 175.383 176.600 -0.100 0.000 0.878 158 E CA -0.442 55.908 56.400 -0.083 0.000 0.759 158 E CB 1.821 31.480 29.700 -0.067 0.000 1.164 158 E HN -0.089 nan 8.360 nan 0.000 0.414 159 S N 3.228 118.851 115.700 -0.128 0.000 2.560 159 S HA 0.110 4.559 4.470 -0.035 0.000 0.284 159 S C 0.644 175.171 174.600 -0.121 0.000 1.327 159 S CA 0.044 58.154 58.200 -0.150 0.000 1.055 159 S CB 0.489 63.566 63.200 -0.205 0.000 0.868 159 S HN 0.664 nan 8.310 nan 0.000 0.506 160 R N 1.491 121.925 120.500 -0.109 0.000 2.290 160 R HA 0.125 4.444 4.340 -0.035 0.000 0.197 160 R C 0.946 177.191 176.300 -0.092 0.000 0.913 160 R CA -0.131 55.918 56.100 -0.086 0.000 1.040 160 R CB 0.071 30.334 30.300 -0.062 0.000 0.992 160 R HN 0.690 nan 8.270 nan 0.000 0.500 161 R N 0.986 121.426 120.500 -0.100 0.000 2.774 161 R HA 0.118 4.436 4.340 -0.035 0.000 0.269 161 R C 0.354 176.556 176.300 -0.164 0.000 1.068 161 R CA -0.102 55.946 56.100 -0.086 0.000 1.180 161 R CB 0.629 30.907 30.300 -0.036 0.000 1.077 161 R HN -0.042 nan 8.270 nan 0.000 0.513 162 R N -0.178 120.162 120.500 -0.266 0.000 2.090 162 R HA 0.154 4.473 4.340 -0.035 0.000 0.219 162 R C 0.091 176.046 176.300 -0.576 0.000 1.100 162 R CA 0.789 56.535 56.100 -0.590 0.000 0.991 162 R CB 0.057 29.718 30.300 -1.065 0.000 0.893 162 R HN 0.393 nan 8.270 nan 0.000 0.443 163 F N -0.931 119.086 119.950 0.113 0.000 2.746 163 F HA 0.263 4.772 4.527 -0.029 0.000 0.378 163 F C 1.509 177.308 175.800 -0.002 0.000 1.165 163 F CA -1.051 57.062 58.000 0.189 0.000 1.089 163 F CB -0.007 39.119 39.000 0.210 0.000 1.439 163 F HN -0.319 nan 8.300 nan 0.000 0.516 164 L N -0.005 121.349 121.223 0.218 0.000 2.012 164 L HA -0.201 4.118 4.340 -0.035 0.000 0.210 164 L C 1.218 178.191 176.870 0.172 0.000 1.073 164 L CA 2.050 56.943 54.840 0.089 0.000 0.748 164 L CB -0.245 41.913 42.059 0.166 0.000 0.891 164 L HN 0.629 nan 8.230 nan 0.000 0.431 165 D N -1.689 118.862 120.400 0.252 0.000 2.398 165 D HA 0.272 4.890 4.640 -0.035 0.000 0.210 165 D C 0.389 176.904 176.300 0.358 0.000 1.094 165 D CA 0.662 54.867 54.000 0.341 0.000 0.839 165 D CB 0.764 41.722 40.800 0.264 0.000 0.963 165 D HN 0.327 nan 8.370 nan 0.000 0.506 166 G N -0.443 108.523 108.800 0.277 0.000 2.356 166 G HA2 -0.090 3.849 3.960 -0.035 0.000 0.266 166 G HA3 -0.090 3.849 3.960 -0.035 0.000 0.266 166 G C -0.793 174.239 174.900 0.220 0.000 1.312 166 G CA -0.405 44.851 45.100 0.260 0.000 0.922 166 G HN -0.062 nan 8.290 nan 0.000 0.480 167 D N 0.670 121.171 120.400 0.169 0.000 2.340 167 D HA 0.183 4.801 4.640 -0.035 0.000 0.220 167 D C 0.976 177.484 176.300 0.346 0.000 1.039 167 D CA 0.545 54.639 54.000 0.157 0.000 0.866 167 D CB 0.249 41.089 40.800 0.067 0.000 0.913 167 D HN 0.287 nan 8.370 nan 0.000 0.523 168 R N 0.114 120.807 120.500 0.322 0.000 2.637 168 R HA 0.484 4.802 4.340 -0.035 0.000 0.291 168 R C -0.182 176.186 176.300 0.114 0.000 0.963 168 R CA -0.868 55.370 56.100 0.229 0.000 0.901 168 R CB 2.112 32.466 30.300 0.090 0.000 1.160 168 R HN -0.087 nan 8.270 nan 0.000 0.457 169 L N 2.302 123.420 121.223 -0.175 0.000 2.490 169 L HA 0.089 4.408 4.340 -0.035 0.000 0.274 169 L C 0.895 177.696 176.870 -0.115 0.000 1.201 169 L CA 0.492 55.136 54.840 -0.327 0.000 0.869 169 L CB 0.244 42.043 42.059 -0.433 0.000 1.123 169 L HN 0.805 nan 8.230 nan 0.000 0.484 170 T N -0.885 113.629 114.554 -0.067 0.000 2.883 170 T HA 0.430 4.758 4.350 -0.035 0.000 0.284 170 T C 1.182 175.861 174.700 -0.035 0.000 1.041 170 T CA -0.981 61.101 62.100 -0.029 0.000 1.007 170 T CB 0.964 69.840 68.868 0.014 0.000 1.220 170 T HN 0.407 nan 8.240 nan 0.000 0.552 171 L N 0.372 121.579 121.223 -0.027 0.000 2.081 171 L HA -0.096 4.223 4.340 -0.035 0.000 0.212 171 L C 3.170 180.037 176.870 -0.005 0.000 1.080 171 L CA 1.788 56.613 54.840 -0.025 0.000 0.754 171 L CB -0.992 41.052 42.059 -0.025 0.000 0.893 171 L HN 0.933 nan 8.230 nan 0.000 0.433 172 A N -0.240 122.590 122.820 0.017 0.000 1.933 172 A HA -0.213 4.086 4.320 -0.035 0.000 0.218 172 A C 1.955 179.573 177.584 0.057 0.000 1.175 172 A CA 1.824 53.886 52.037 0.041 0.000 0.628 172 A CB -0.423 18.616 19.000 0.065 0.000 0.814 172 A HN 0.416 nan 8.150 nan 0.000 0.444 173 D N -0.355 120.077 120.400 0.052 0.000 2.144 173 D HA -0.111 4.508 4.640 -0.035 0.000 0.200 173 D C 2.011 178.304 176.300 -0.011 0.000 0.978 173 D CA 1.400 55.433 54.000 0.055 0.000 0.833 173 D CB -0.378 40.401 40.800 -0.034 0.000 0.961 173 D HN 0.465 nan 8.370 nan 0.000 0.470 174 C N 0.523 119.805 119.300 -0.030 0.000 2.429 174 C HA -0.095 4.343 4.460 -0.035 0.000 0.277 174 C C 3.100 178.088 174.990 -0.004 0.000 1.262 174 C CA 0.757 59.760 59.018 -0.025 0.000 1.733 174 C CB -0.822 26.894 27.740 -0.039 0.000 2.010 174 C HN 0.335 nan 8.230 nan 0.000 0.483 175 S N 0.249 115.949 115.700 -0.000 0.000 2.345 175 S HA -0.125 4.324 4.470 -0.035 0.000 0.220 175 S C 1.756 176.358 174.600 0.002 0.000 1.031 175 S CA 1.495 59.694 58.200 -0.002 0.000 0.996 175 S CB -0.326 62.878 63.200 0.007 0.000 0.882 175 S HN 0.481 nan 8.310 nan 0.000 0.445 176 L N 1.417 122.664 121.223 0.040 0.000 2.095 176 L HA 0.239 4.558 4.340 -0.035 0.000 0.204 176 L C 2.148 179.053 176.870 0.058 0.000 1.080 176 L CA 1.445 56.328 54.840 0.072 0.000 0.759 176 L CB -0.665 41.480 42.059 0.144 0.000 0.914 176 L HN 0.356 nan 8.230 nan 0.000 0.439 177 L N -0.176 121.052 121.223 0.009 0.000 2.012 177 L HA -0.178 4.141 4.340 -0.035 0.000 0.210 177 L C -0.234 176.699 176.870 0.104 0.000 1.073 177 L CA 1.519 56.285 54.840 -0.124 0.000 0.748 177 L CB -1.819 39.951 42.059 -0.482 0.000 0.891 177 L HN 0.266 nan 8.230 nan 0.000 0.431 178 P HA -0.163 nan 4.420 nan 0.000 0.217 178 P C 1.294 178.654 177.300 0.100 0.000 1.150 178 P CA 1.373 64.596 63.100 0.205 0.000 0.832 178 P CB 0.046 31.788 31.700 0.071 0.000 0.787 179 K N -0.906 119.460 120.400 -0.057 0.000 2.025 179 K HA -0.111 4.188 4.320 -0.035 0.000 0.207 179 K C 1.999 178.641 176.600 0.070 0.000 1.049 179 K CA 1.015 57.185 56.287 -0.194 0.000 0.933 179 K CB -0.941 31.340 32.500 -0.364 0.000 0.714 179 K HN 0.025 nan 8.250 nan 0.000 0.438 180 L N 0.843 122.120 121.223 0.089 0.000 2.083 180 L HA -0.197 4.122 4.340 -0.035 0.000 0.209 180 L C 2.359 179.275 176.870 0.076 0.000 1.083 180 L CA 1.865 56.756 54.840 0.086 0.000 0.752 180 L CB -0.590 41.528 42.059 0.098 0.000 0.899 180 L HN 0.254 nan 8.230 nan 0.000 0.433 181 H N -0.557 118.541 119.070 0.046 0.000 2.319 181 H HA -0.171 4.338 4.556 -0.079 0.000 0.299 181 H C 2.130 177.491 175.328 0.056 0.000 1.092 181 H CA 2.406 58.514 56.048 0.101 0.000 1.302 181 H CB -0.232 29.702 29.762 0.286 0.000 1.373 181 H HN 0.404 nan 8.280 nan 0.000 0.497 182 I N -0.618 119.935 120.570 -0.028 0.000 2.163 182 I HA -0.291 3.858 4.170 -0.035 0.000 0.243 182 I C 2.380 178.268 176.117 -0.382 0.000 1.085 182 I CA 1.224 62.466 61.300 -0.096 0.000 1.347 182 I CB -0.365 37.771 38.000 0.227 0.000 1.044 182 I HN 0.170 nan 8.210 nan 0.000 0.408 183 V N 0.993 120.604 119.914 -0.504 0.000 2.231 183 V HA -0.375 3.724 4.120 -0.035 0.000 0.248 183 V C 2.271 178.158 176.094 -0.345 0.000 1.054 183 V CA 2.546 64.355 62.300 -0.818 0.000 1.015 183 V CB -0.682 30.879 31.823 -0.436 0.000 0.638 183 V HN 0.488 nan 8.190 nan 0.000 0.444 184 D N -0.419 119.879 120.400 -0.170 0.000 2.097 184 D HA -0.159 4.460 4.640 -0.035 0.000 0.195 184 D C 2.191 178.450 176.300 -0.067 0.000 0.989 184 D CA 1.991 55.953 54.000 -0.064 0.000 0.827 184 D CB -0.223 40.569 40.800 -0.013 0.000 0.966 184 D HN 0.430 nan 8.370 nan 0.000 0.456 185 T N -0.543 113.916 114.554 -0.159 0.000 2.652 185 T HA -0.135 4.194 4.350 -0.035 0.000 0.267 185 T C 2.091 176.784 174.700 -0.012 0.000 1.039 185 T CA 1.504 63.523 62.100 -0.133 0.000 1.153 185 T CB -0.491 68.206 68.868 -0.285 0.000 0.863 185 T HN -0.007 nan 8.240 nan 0.000 0.428 186 V N 0.682 120.592 119.914 -0.007 0.000 2.307 186 V HA -0.172 3.927 4.120 -0.035 0.000 0.245 186 V C 2.859 179.146 176.094 0.322 0.000 1.045 186 V CA 1.314 63.740 62.300 0.209 0.000 1.024 186 V CB -0.760 31.099 31.823 0.060 0.000 0.651 186 V HN 0.598 nan 8.190 nan 0.000 0.449 187 C N 0.207 119.654 119.300 0.245 0.000 2.429 187 C HA -0.052 4.387 4.460 -0.035 0.000 0.277 187 C C 3.097 178.210 174.990 0.205 0.000 1.262 187 C CA 0.774 59.976 59.018 0.307 0.000 1.733 187 C CB -1.260 26.665 27.740 0.308 0.000 2.010 187 C HN 0.633 nan 8.230 nan 0.000 0.483 188 A N -0.186 122.713 122.820 0.132 0.000 1.877 188 A HA -0.236 4.063 4.320 -0.035 0.000 0.216 188 A C 1.898 179.520 177.584 0.064 0.000 1.186 188 A CA 2.268 54.356 52.037 0.086 0.000 0.620 188 A CB -0.997 18.039 19.000 0.061 0.000 0.822 188 A HN 0.764 nan 8.150 nan 0.000 0.443 189 H N -2.066 116.977 119.070 -0.046 0.000 2.333 189 H HA -0.001 4.533 4.556 -0.036 0.000 0.302 189 H C 1.490 176.690 175.328 -0.214 0.000 1.075 189 H CA 1.964 57.898 56.048 -0.189 0.000 1.348 189 H CB -0.208 29.341 29.762 -0.355 0.000 1.393 189 H HN 0.412 nan 8.280 nan 0.000 0.509 190 F N -0.486 119.472 119.950 0.014 0.000 2.473 190 F HA 0.174 4.675 4.527 -0.043 0.000 0.294 190 F C 1.571 177.342 175.800 -0.049 0.000 1.103 190 F CA 0.527 58.503 58.000 -0.040 0.000 1.442 190 F CB 0.427 39.465 39.000 0.062 0.000 1.097 190 F HN 0.072 nan 8.300 nan 0.000 0.547 191 R N -0.269 120.326 120.500 0.159 0.000 2.572 191 R HA 0.174 4.493 4.340 -0.035 0.000 0.370 191 R C -0.097 176.226 176.300 0.039 0.000 1.005 191 R CA -0.084 56.075 56.100 0.099 0.000 1.146 191 R CB -0.124 30.278 30.300 0.170 0.000 1.390 191 R HN 0.070 nan 8.270 nan 0.000 0.553 192 Q N -0.048 119.761 119.800 0.015 0.000 2.434 192 Q HA -0.193 4.125 4.340 -0.035 0.000 0.299 192 Q C -0.555 175.459 176.000 0.023 0.000 1.286 192 Q CA 1.151 56.955 55.803 0.001 0.000 0.872 192 Q CB -1.767 26.959 28.738 -0.020 0.000 1.193 192 Q HN 0.422 nan 8.270 nan 0.000 0.466 193 A N -0.289 122.569 122.820 0.063 0.000 3.030 193 A HA 0.602 4.901 4.320 -0.035 0.000 0.335 193 A C -2.461 175.194 177.584 0.119 0.000 1.089 193 A CA -1.333 50.756 52.037 0.087 0.000 0.807 193 A CB 0.702 19.750 19.000 0.080 0.000 1.099 193 A HN 0.062 nan 8.150 nan 0.000 0.474 194 P HA 0.209 nan 4.420 nan 0.000 0.272 194 P C 0.140 177.488 177.300 0.080 0.000 1.240 194 P CA -0.232 62.913 63.100 0.074 0.000 0.791 194 P CB 0.508 32.239 31.700 0.052 0.000 0.978 195 I N 2.459 123.064 120.570 0.059 0.000 2.821 195 I HA -0.055 4.094 4.170 -0.035 0.000 0.294 195 I C -1.740 174.401 176.117 0.040 0.000 1.210 195 I CA -0.933 60.393 61.300 0.043 0.000 1.430 195 I CB -0.384 37.635 38.000 0.031 0.000 1.356 195 I HN 0.235 nan 8.210 nan 0.000 0.563 196 P HA 0.005 nan 4.420 nan 0.000 0.268 196 P C 0.239 177.550 177.300 0.019 0.000 1.204 196 P CA -0.074 63.044 63.100 0.031 0.000 0.768 196 P CB 0.930 32.642 31.700 0.021 0.000 0.842 197 A N 3.624 126.455 122.820 0.019 0.000 1.978 197 A HA -0.240 4.059 4.320 -0.035 0.000 0.220 197 A C 1.719 179.307 177.584 0.006 0.000 1.170 197 A CA 1.624 53.669 52.037 0.013 0.000 0.636 197 A CB -1.015 17.992 19.000 0.012 0.000 0.810 197 A HN 0.670 nan 8.150 nan 0.000 0.448 198 E N 0.044 120.246 120.200 0.004 0.000 2.209 198 E HA -0.114 4.215 4.350 -0.035 0.000 0.196 198 E C 0.164 176.760 176.600 -0.007 0.000 0.993 198 E CA 0.539 56.937 56.400 -0.003 0.000 0.819 198 E CB -0.387 29.311 29.700 -0.004 0.000 0.745 198 E HN 0.609 nan 8.360 nan 0.000 0.477 199 L N 2.096 123.316 121.223 -0.005 0.000 2.391 199 L HA 0.176 4.495 4.340 -0.035 0.000 0.249 199 L C 1.300 178.170 176.870 0.000 0.000 1.308 199 L CA -0.185 54.652 54.840 -0.006 0.000 1.209 199 L CB -0.049 42.007 42.059 -0.006 0.000 1.401 199 L HN 0.019 nan 8.230 nan 0.000 0.416 200 R N 1.121 121.617 120.500 -0.007 0.000 2.105 200 R HA -0.130 4.189 4.340 -0.035 0.000 0.239 200 R C 2.297 178.594 176.300 -0.006 0.000 1.135 200 R CA 1.455 57.551 56.100 -0.008 0.000 0.967 200 R CB -0.253 30.037 30.300 -0.016 0.000 0.861 200 R HN 0.715 nan 8.270 nan 0.000 0.442 201 G N 0.145 108.935 108.800 -0.016 0.000 2.402 201 G HA2 -0.196 3.743 3.960 -0.035 0.000 0.216 201 G HA3 -0.196 3.743 3.960 -0.035 0.000 0.216 201 G C 1.439 176.353 174.900 0.023 0.000 1.162 201 G CA 0.625 45.711 45.100 -0.024 0.000 0.777 201 G HN 0.131 nan 8.290 nan 0.000 0.539 202 V N 0.668 120.605 119.914 0.039 0.000 2.307 202 V HA -0.121 3.978 4.120 -0.035 0.000 0.245 202 V C 2.972 179.141 176.094 0.124 0.000 1.045 202 V CA 1.613 63.978 62.300 0.108 0.000 1.024 202 V CB -0.402 31.464 31.823 0.073 0.000 0.651 202 V HN 0.251 nan 8.190 nan 0.000 0.449 203 R N -0.129 120.409 120.500 0.064 0.000 2.073 203 R HA -0.177 4.142 4.340 -0.035 0.000 0.234 203 R C 2.453 178.777 176.300 0.040 0.000 1.134 203 R CA 1.881 58.008 56.100 0.045 0.000 0.952 203 R CB -0.536 29.780 30.300 0.026 0.000 0.850 203 R HN 0.448 nan 8.270 nan 0.000 0.433 204 R N -0.123 120.399 120.500 0.037 0.000 2.081 204 R HA -0.203 4.116 4.340 -0.035 0.000 0.235 204 R C 2.260 178.583 176.300 0.038 0.000 1.131 204 R CA 1.482 57.591 56.100 0.015 0.000 0.960 204 R CB -0.543 29.751 30.300 -0.010 0.000 0.856 204 R HN 0.169 nan 8.270 nan 0.000 0.436 205 Y N 1.163 121.424 120.300 -0.065 0.000 2.114 205 Y HA -0.256 4.270 4.550 -0.040 0.000 0.282 205 Y C 1.759 177.641 175.900 -0.029 0.000 1.165 205 Y CA 1.878 59.951 58.100 -0.045 0.000 1.148 205 Y CB -0.412 38.039 38.460 -0.014 0.000 0.972 205 Y HN 0.084 nan 8.280 nan 0.000 0.504 206 L N -0.423 120.729 121.223 -0.118 0.000 2.056 206 L HA -0.219 4.100 4.340 -0.035 0.000 0.207 206 L C 2.202 178.993 176.870 -0.131 0.000 1.078 206 L CA 1.529 56.243 54.840 -0.210 0.000 0.749 206 L CB -0.611 41.410 42.059 -0.063 0.000 0.901 206 L HN 0.163 nan 8.230 nan 0.000 0.433 207 D N -0.392 119.976 120.400 -0.052 0.000 2.104 207 D HA -0.158 4.461 4.640 -0.035 0.000 0.194 207 D C 2.365 178.645 176.300 -0.034 0.000 0.994 207 D CA 1.492 55.475 54.000 -0.028 0.000 0.830 207 D CB -0.130 40.661 40.800 -0.015 0.000 0.959 207 D HN 0.157 nan 8.370 nan 0.000 0.452 208 S N 0.551 116.218 115.700 -0.054 0.000 2.368 208 S HA -0.132 4.317 4.470 -0.035 0.000 0.225 208 S C 2.123 176.784 174.600 0.103 0.000 1.030 208 S CA 1.112 59.287 58.200 -0.042 0.000 0.999 208 S CB -0.246 62.812 63.200 -0.237 0.000 0.844 208 S HN 0.382 nan 8.310 nan 0.000 0.459 209 A N 1.086 123.918 122.820 0.020 0.000 1.933 209 A HA -0.076 4.222 4.320 -0.035 0.000 0.218 209 A C 2.075 179.655 177.584 -0.008 0.000 1.175 209 A CA 1.674 53.628 52.037 -0.139 0.000 0.628 209 A CB -0.555 17.939 19.000 -0.844 0.000 0.814 209 A HN 0.424 nan 8.150 nan 0.000 0.444 210 M N -0.524 119.092 119.600 0.027 0.000 2.296 210 M HA -0.069 4.390 4.480 -0.035 0.000 0.265 210 M C 1.500 177.835 176.300 0.058 0.000 1.064 210 M CA 1.281 56.652 55.300 0.118 0.000 1.109 210 M CB -0.343 32.296 32.600 0.064 0.000 1.396 210 M HN 0.330 nan 8.290 nan 0.000 0.430 211 Q N -0.105 119.730 119.800 0.058 0.000 2.444 211 Q HA 0.074 4.393 4.340 -0.035 0.000 0.206 211 Q C -0.175 175.876 176.000 0.085 0.000 0.948 211 Q CA 0.332 56.168 55.803 0.055 0.000 0.946 211 Q CB -0.131 28.635 28.738 0.046 0.000 1.027 211 Q HN 0.398 nan 8.270 nan 0.000 0.513 212 E N 0.581 120.845 120.200 0.107 0.000 2.113 212 E HA 0.147 4.476 4.350 -0.035 0.000 0.273 212 E C 0.277 176.926 176.600 0.081 0.000 0.924 212 E CA -0.115 56.351 56.400 0.110 0.000 0.764 212 E CB 0.831 30.599 29.700 0.113 0.000 1.104 212 E HN -0.115 nan 8.360 nan 0.000 0.406 213 K N 2.561 123.021 120.400 0.099 0.000 2.113 213 K HA -0.213 4.086 4.320 -0.035 0.000 0.208 213 K C 1.011 177.677 176.600 0.110 0.000 1.047 213 K CA 1.529 57.916 56.287 0.167 0.000 0.928 213 K CB 0.151 32.780 32.500 0.215 0.000 0.716 213 K HN 0.414 nan 8.250 nan 0.000 0.446 214 E N 0.025 120.241 120.200 0.027 0.000 2.153 214 E HA -0.154 4.175 4.350 -0.035 0.000 0.194 214 E C 1.535 178.068 176.600 -0.112 0.000 0.988 214 E CA 0.943 57.303 56.400 -0.066 0.000 0.811 214 E CB -0.124 29.527 29.700 -0.081 0.000 0.746 214 E HN 0.272 nan 8.360 nan 0.000 0.466 215 F N 1.097 120.926 119.950 -0.203 0.000 2.147 215 F HA 0.068 4.514 4.527 -0.135 0.000 0.291 215 F C 2.074 177.710 175.800 -0.274 0.000 1.093 215 F CA 1.153 59.004 58.000 -0.248 0.000 1.263 215 F CB -0.101 38.751 39.000 -0.247 0.000 1.036 215 F HN -0.209 nan 8.300 nan 0.000 0.481 216 K N -0.491 119.747 120.400 -0.271 0.000 2.034 216 K HA -0.286 4.013 4.320 -0.035 0.000 0.214 216 K C 1.798 178.019 176.600 -0.632 0.000 1.051 216 K CA 2.459 58.442 56.287 -0.507 0.000 0.931 216 K CB -0.668 31.517 32.500 -0.526 0.000 0.715 216 K HN 0.383 nan 8.250 nan 0.000 0.446 217 Y N 0.118 120.257 120.300 -0.269 0.000 2.490 217 Y HA -0.004 4.525 4.550 -0.034 0.000 0.281 217 Y C 2.027 177.714 175.900 -0.354 0.000 1.174 217 Y CA 1.056 59.015 58.100 -0.235 0.000 1.295 217 Y CB 0.234 38.621 38.460 -0.120 0.000 1.062 217 Y HN 0.315 nan 8.280 nan 0.000 0.522 218 T N -4.982 109.301 114.554 -0.450 0.000 3.044 218 T HA 0.072 4.401 4.350 -0.035 0.000 0.250 218 T C 0.698 175.188 174.700 -0.350 0.000 1.081 218 T CA -0.146 61.628 62.100 -0.543 0.000 1.040 218 T CB -0.935 67.490 68.868 -0.737 0.000 0.962 218 T HN 0.064 nan 8.240 nan 0.000 0.506 219 C N 4.151 123.136 119.300 -0.524 0.000 2.634 219 C HA 0.346 4.785 4.460 -0.035 0.000 0.418 219 C C -1.746 173.116 174.990 -0.214 0.000 1.373 219 C CA -1.211 57.536 59.018 -0.452 0.000 1.756 219 C CB -0.025 27.331 27.740 -0.640 0.000 2.589 219 C HN 0.447 nan 8.230 nan 0.000 0.602 220 P HA 0.113 nan 4.420 nan 0.000 0.272 220 P C -0.073 177.203 177.300 -0.041 0.000 1.230 220 P CA -0.000 63.079 63.100 -0.035 0.000 0.788 220 P CB 0.254 32.028 31.700 0.124 0.000 0.949 221 H N 0.127 119.245 119.070 0.080 0.000 3.016 221 H HA -0.045 4.493 4.556 -0.029 0.000 0.345 221 H C 1.588 176.965 175.328 0.081 0.000 1.066 221 H CA 0.562 56.648 56.048 0.065 0.000 1.390 221 H CB 0.287 30.080 29.762 0.051 0.000 1.344 221 H HN 0.402 nan 8.280 nan 0.000 0.605 222 S N 2.236 118.051 115.700 0.192 0.000 2.400 222 S HA -0.167 4.282 4.470 -0.035 0.000 0.232 222 S C 2.156 176.793 174.600 0.061 0.000 1.025 222 S CA 1.031 59.294 58.200 0.104 0.000 0.993 222 S CB -0.089 63.141 63.200 0.049 0.000 0.808 222 S HN 0.741 nan 8.310 nan 0.000 0.478 223 A N 1.438 124.300 122.820 0.070 0.000 1.933 223 A HA -0.101 4.198 4.320 -0.035 0.000 0.218 223 A C 2.083 179.710 177.584 0.073 0.000 1.175 223 A CA 1.539 53.594 52.037 0.029 0.000 0.628 223 A CB -0.533 18.479 19.000 0.019 0.000 0.814 223 A HN 0.522 nan 8.150 nan 0.000 0.444 224 E N 0.119 120.397 120.200 0.129 0.000 2.077 224 E HA -0.147 4.182 4.350 -0.035 0.000 0.193 224 E C 2.018 178.689 176.600 0.118 0.000 0.989 224 E CA 1.126 57.613 56.400 0.144 0.000 0.800 224 E CB -0.469 29.346 29.700 0.192 0.000 0.746 224 E HN 0.747 nan 8.360 nan 0.000 0.452 225 I N 1.033 121.677 120.570 0.124 0.000 2.163 225 I HA -0.288 3.861 4.170 -0.035 0.000 0.243 225 I C 2.536 178.721 176.117 0.113 0.000 1.085 225 I CA 1.017 62.344 61.300 0.045 0.000 1.347 225 I CB -0.411 37.663 38.000 0.124 0.000 1.044 225 I HN 0.049 nan 8.210 nan 0.000 0.408 226 L N 0.647 121.949 121.223 0.132 0.000 2.042 226 L HA -0.216 4.103 4.340 -0.035 0.000 0.210 226 L C 2.902 179.959 176.870 0.312 0.000 1.076 226 L CA 1.399 56.386 54.840 0.245 0.000 0.749 226 L CB -0.844 41.185 42.059 -0.050 0.000 0.893 226 L HN 0.258 nan 8.230 nan 0.000 0.432 227 A N 0.187 123.102 122.820 0.158 0.000 1.933 227 A HA -0.174 4.125 4.320 -0.035 0.000 0.218 227 A C 2.537 180.167 177.584 0.076 0.000 1.175 227 A CA 1.714 53.825 52.037 0.123 0.000 0.628 227 A CB -0.689 18.360 19.000 0.082 0.000 0.814 227 A HN 0.409 nan 8.150 nan 0.000 0.444 228 A N -1.928 120.899 122.820 0.012 0.000 2.019 228 A HA -0.065 4.234 4.320 -0.035 0.000 0.219 228 A C 1.699 179.097 177.584 -0.310 0.000 1.164 228 A CA 1.384 53.327 52.037 -0.157 0.000 0.644 228 A CB -0.618 18.169 19.000 -0.355 0.000 0.805 228 A HN 0.612 nan 8.150 nan 0.000 0.449 229 Y N -1.895 118.380 120.300 -0.043 0.000 2.524 229 Y HA 0.480 4.999 4.550 -0.051 0.000 0.266 229 Y C 0.616 176.317 175.900 -0.332 0.000 1.180 229 Y CA 0.181 58.179 58.100 -0.170 0.000 1.244 229 Y CB 0.372 38.737 38.460 -0.158 0.000 1.125 229 Y HN 0.300 nan 8.280 nan 0.000 0.524 230 R N 0.000 120.486 120.500 -0.023 0.000 2.786 230 R HA 0.000 4.319 4.340 -0.035 0.000 0.208 230 R CA 0.000 56.107 56.100 0.012 0.000 0.921 230 R CB 0.000 30.237 30.300 -0.104 0.000 0.687 230 R HN 0.000 nan 8.270 nan 0.000 0.535