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 1r52_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTFGKLFRV TTYGESHCKS VGCIVDGVPP GMSLTEADIQ PQLTRRRXXX DATA SEQUENCE XXXXXXXXXX XRVEIQSGTE FGKTLGTPIA MMIKXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXRETI GRVASGAIAE KFLAQNSNVE DATA SEQUENCE IVAFVTQIGE IKMNRDSFDP EFQHLLNTIT REKVDSMGPI RCPDASVAGL DATA SEQUENCE MVKEIEKYRG NKDSIGGVVT CVVRNLPTGL GEPCFDKLEA MLAHAMLSIP DATA SEQUENCE ASKGFEIGSG FQGVSVPGSK HNDPFYXXXX XXXXXTKTNN SGGVQGGISN DATA SEQUENCE GENIYFSVPF KSVXXXXXXX XXXXXXXXXX XXXXXXRHDP AVTPRAIPIV DATA SEQUENCE EAMTALVLAD ALLIQKARDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.340 55.300 0.066 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 S N 0.088 115.835 115.700 0.079 0.000 2.539 2 S HA 0.195 4.677 4.470 0.021 0.000 0.221 2 S C -0.055 174.613 174.600 0.114 0.000 0.987 2 S CA -0.084 58.170 58.200 0.090 0.000 0.929 2 S CB 0.320 63.568 63.200 0.079 0.000 0.832 2 S HN 0.717 nan 8.310 nan 0.000 0.492 3 T N 2.218 116.840 114.554 0.112 0.000 2.795 3 T HA 0.535 4.897 4.350 0.021 0.000 0.282 3 T C -1.200 173.611 174.700 0.186 0.000 0.980 3 T CA -0.205 61.965 62.100 0.118 0.000 1.012 3 T CB 0.767 69.668 68.868 0.055 0.000 0.936 3 T HN 0.206 nan 8.240 nan 0.000 0.457 4 F N 2.466 122.454 119.950 0.062 0.000 2.507 4 F HA 0.643 5.181 4.527 0.018 0.000 0.328 4 F C 0.348 176.196 175.800 0.080 0.000 1.136 4 F CA 0.234 58.284 58.000 0.083 0.000 0.930 4 F CB 0.887 39.946 39.000 0.099 0.000 1.166 4 F HN 0.923 nan 8.300 nan 0.000 0.436 5 G N 4.701 113.122 108.800 -0.632 0.000 2.497 5 G HA2 -0.124 3.848 3.960 0.021 0.000 0.686 5 G HA3 -0.124 3.848 3.960 0.021 0.000 0.686 5 G C -0.736 174.028 174.900 -0.226 0.000 1.288 5 G CA -0.245 44.579 45.100 -0.461 0.000 0.899 5 G HN 0.939 nan 8.290 nan 0.000 0.608 6 K N -0.693 119.613 120.400 -0.156 0.000 2.216 6 K HA 0.462 4.794 4.320 0.021 0.000 0.207 6 K C 2.177 178.747 176.600 -0.051 0.000 1.041 6 K CA 0.719 56.946 56.287 -0.101 0.000 0.966 6 K CB -0.083 32.358 32.500 -0.098 0.000 0.955 6 K HN 0.410 nan 8.250 nan 0.000 0.468 7 L N -0.725 120.488 121.223 -0.017 0.000 2.445 7 L HA 0.249 4.602 4.340 0.021 0.000 0.207 7 L C 0.360 177.232 176.870 0.003 0.000 1.053 7 L CA -0.201 54.634 54.840 -0.007 0.000 0.841 7 L CB 0.286 42.351 42.059 0.011 0.000 1.074 7 L HN 0.031 nan 8.230 nan 0.000 0.479 8 F N 2.366 122.261 119.950 -0.092 0.000 2.406 8 F HA 0.341 4.880 4.527 0.020 0.000 0.358 8 F C 0.563 176.338 175.800 -0.041 0.000 1.161 8 F CA -0.494 57.453 58.000 -0.090 0.000 1.185 8 F CB 0.075 39.018 39.000 -0.094 0.000 1.421 8 F HN -0.144 nan 8.300 nan 0.000 0.576 9 R N 3.293 123.742 120.500 -0.085 0.000 2.668 9 R HA 0.730 5.082 4.340 0.021 0.000 0.279 9 R C -1.402 174.919 176.300 0.034 0.000 0.976 9 R CA -1.069 55.038 56.100 0.013 0.000 0.978 9 R CB 2.381 32.660 30.300 -0.035 0.000 1.133 9 R HN 0.390 nan 8.270 nan 0.000 0.484 10 V N 1.505 121.504 119.914 0.142 0.000 2.686 10 V HA 0.515 4.648 4.120 0.021 0.000 0.306 10 V C -1.233 174.937 176.094 0.128 0.000 1.065 10 V CA -0.173 62.207 62.300 0.133 0.000 0.894 10 V CB 2.321 34.260 31.823 0.194 0.000 1.004 10 V HN 0.780 nan 8.190 nan 0.000 0.424 11 T N 5.037 119.646 114.554 0.092 0.000 2.841 11 T HA 0.739 5.101 4.350 0.021 0.000 0.283 11 T C -0.251 174.520 174.700 0.117 0.000 1.000 11 T CA -0.291 61.866 62.100 0.096 0.000 0.977 11 T CB 1.596 70.504 68.868 0.066 0.000 0.979 11 T HN 1.029 nan 8.240 nan 0.000 0.446 12 T N 0.203 114.831 114.554 0.122 0.000 2.916 12 T HA 0.837 5.199 4.350 0.021 0.000 0.292 12 T C -1.289 173.525 174.700 0.189 0.000 1.064 12 T CA -1.013 61.160 62.100 0.121 0.000 1.011 12 T CB 1.584 70.476 68.868 0.040 0.000 1.152 12 T HN 0.760 nan 8.240 nan 0.000 0.510 13 Y N -2.100 118.200 120.300 0.001 0.000 2.558 13 Y HA 0.744 5.307 4.550 0.020 0.000 0.333 13 Y C -0.636 175.253 175.900 -0.020 0.000 1.125 13 Y CA -0.925 57.170 58.100 -0.008 0.000 1.039 13 Y CB 1.249 39.703 38.460 -0.009 0.000 1.331 13 Y HN 1.287 nan 8.280 nan 0.000 0.456 14 G N 2.619 111.418 108.800 -0.001 0.000 2.046 14 G HA2 0.279 4.252 3.960 0.021 0.000 0.245 14 G HA3 0.279 4.252 3.960 0.021 0.000 0.245 14 G C -0.844 174.008 174.900 -0.080 0.000 1.723 14 G CA -0.690 44.341 45.100 -0.116 0.000 0.909 14 G HN 0.540 nan 8.290 nan 0.000 0.737 15 E N 0.818 120.947 120.200 -0.119 0.000 2.065 15 E HA 0.183 4.546 4.350 0.021 0.000 0.191 15 E C 2.008 178.498 176.600 -0.183 0.000 0.960 15 E CA 1.820 58.110 56.400 -0.184 0.000 0.824 15 E CB 0.195 29.663 29.700 -0.387 0.000 0.793 15 E HN 1.494 nan 8.360 nan 0.000 0.459 16 S N -0.491 115.070 115.700 -0.231 0.000 2.451 16 S HA -0.212 4.271 4.470 0.021 0.000 0.243 16 S C 1.558 176.092 174.600 -0.111 0.000 0.688 16 S CA 0.638 58.763 58.200 -0.126 0.000 0.907 16 S CB -1.634 61.538 63.200 -0.046 0.000 0.707 16 S HN 0.369 nan 8.310 nan 0.000 0.492 17 H N 1.692 120.767 119.070 0.009 0.000 2.489 17 H HA 0.430 4.999 4.556 0.020 0.000 0.295 17 H C 1.077 176.414 175.328 0.015 0.000 1.082 17 H CA 0.953 57.007 56.048 0.010 0.000 1.295 17 H CB -0.941 28.827 29.762 0.010 0.000 1.380 17 H HN 0.761 nan 8.280 nan 0.000 0.548 18 C N 1.508 120.619 119.300 -0.315 0.000 2.500 18 C HA 0.258 4.731 4.460 0.021 0.000 0.367 18 C C 0.444 175.412 174.990 -0.036 0.000 1.283 18 C CA -0.766 58.179 59.018 -0.123 0.000 2.456 18 C CB 0.680 28.306 27.740 -0.190 0.000 2.457 18 C HN 0.557 nan 8.230 nan 0.000 0.632 19 K N 2.473 122.880 120.400 0.012 0.000 2.292 19 K HA 0.376 4.708 4.320 0.021 0.000 0.290 19 K C 0.064 176.678 176.600 0.024 0.000 1.083 19 K CA 0.644 56.942 56.287 0.019 0.000 0.918 19 K CB 0.383 32.902 32.500 0.031 0.000 1.089 19 K HN 1.020 nan 8.250 nan 0.000 0.473 20 S N -0.217 115.484 115.700 0.002 0.000 3.162 20 S HA -0.104 4.379 4.470 0.021 0.000 0.837 20 S C -0.662 173.909 174.600 -0.048 0.000 1.008 20 S CA -0.564 57.637 58.200 0.001 0.000 1.262 20 S CB -1.072 62.163 63.200 0.057 0.000 0.884 20 S HN 0.847 nan 8.310 nan 0.000 0.257 21 V N -0.353 119.450 119.914 -0.184 0.000 3.087 21 V HA 1.083 5.216 4.120 0.021 0.000 0.306 21 V C 0.492 176.172 176.094 -0.689 0.000 1.187 21 V CA 0.470 62.445 62.300 -0.542 0.000 0.999 21 V CB 1.279 32.885 31.823 -0.362 0.000 1.049 21 V HN 2.663 nan 8.190 nan 0.000 0.431 22 G N 0.351 108.339 108.800 -1.352 0.000 2.677 22 G HA2 0.836 4.809 3.960 0.021 0.000 0.283 22 G HA3 0.836 4.809 3.960 0.021 0.000 0.283 22 G C -0.666 174.088 174.900 -0.244 0.000 1.221 22 G CA 0.117 44.895 45.100 -0.535 0.000 0.851 22 G HN 2.295 nan 8.290 nan 0.000 0.504 23 C N -1.497 117.862 119.300 0.099 0.000 3.303 23 C HA 0.764 5.237 4.460 0.021 0.000 0.340 23 C C -1.149 173.918 174.990 0.127 0.000 1.274 23 C CA -1.113 57.990 59.018 0.140 0.000 1.234 23 C CB 0.453 28.228 27.740 0.058 0.000 1.532 23 C HN 0.834 nan 8.230 nan 0.000 0.483 24 I N 2.189 122.816 120.570 0.094 0.000 2.382 24 I HA 0.500 4.683 4.170 0.021 0.000 0.286 24 I C -0.357 175.763 176.117 0.004 0.000 1.002 24 I CA -0.573 60.750 61.300 0.039 0.000 1.135 24 I CB 1.808 39.821 38.000 0.021 0.000 1.288 24 I HN 0.604 nan 8.210 nan 0.000 0.448 25 V N 4.942 124.837 119.914 -0.031 0.000 2.465 25 V HA 0.357 4.489 4.120 0.021 0.000 0.279 25 V C -0.373 175.608 176.094 -0.188 0.000 1.045 25 V CA -0.211 62.023 62.300 -0.110 0.000 0.938 25 V CB 1.606 33.358 31.823 -0.119 0.000 0.986 25 V HN 0.656 nan 8.190 nan 0.000 0.467 26 D N 2.302 122.550 120.400 -0.253 0.000 2.671 26 D HA 0.631 5.283 4.640 0.021 0.000 0.232 26 D C 0.672 176.759 176.300 -0.355 0.000 1.114 26 D CA 0.588 54.444 54.000 -0.239 0.000 0.858 26 D CB 2.023 42.739 40.800 -0.140 0.000 1.544 26 D HN 0.752 nan 8.370 nan 0.000 0.471 27 G N 1.023 109.641 108.800 -0.303 0.000 2.217 27 G HA2 -0.217 3.756 3.960 0.021 0.000 0.246 27 G HA3 -0.217 3.756 3.960 0.021 0.000 0.246 27 G C 0.193 174.840 174.900 -0.421 0.000 0.990 27 G CA 0.180 45.081 45.100 -0.332 0.000 0.627 27 G HN 0.673 nan 8.290 nan 0.000 0.522 28 V N 4.000 123.611 119.914 -0.505 0.000 2.529 28 V HA 0.341 4.473 4.120 0.021 0.000 0.292 28 V C -0.652 175.336 176.094 -0.177 0.000 1.028 28 V CA -0.569 61.507 62.300 -0.372 0.000 1.074 28 V CB 0.766 32.432 31.823 -0.261 0.000 0.958 28 V HN 0.369 nan 8.190 nan 0.000 0.481 29 P HA 0.236 nan 4.420 nan 0.000 0.272 29 P C -2.696 174.617 177.300 0.022 0.000 1.223 29 P CA -1.466 61.628 63.100 -0.009 0.000 0.784 29 P CB 0.307 32.065 31.700 0.097 0.000 0.923 30 P HA 0.237 nan 4.420 nan 0.000 0.278 30 P C 0.634 177.965 177.300 0.051 0.000 1.238 30 P CA 0.547 63.661 63.100 0.023 0.000 0.794 30 P CB 0.910 32.616 31.700 0.011 0.000 0.955 31 G N 2.267 111.099 108.800 0.053 0.000 1.819 31 G HA2 -0.192 3.780 3.960 0.021 0.000 0.217 31 G HA3 -0.192 3.780 3.960 0.021 0.000 0.217 31 G C 0.053 174.996 174.900 0.073 0.000 1.982 31 G CA -0.113 45.026 45.100 0.064 0.000 1.468 31 G HN 0.625 nan 8.290 nan 0.000 0.474 32 M N 2.283 121.939 119.600 0.094 0.000 2.151 32 M HA -0.009 4.483 4.480 0.021 0.000 0.546 32 M C 0.347 176.696 176.300 0.081 0.000 1.279 32 M CA 0.627 55.988 55.300 0.102 0.000 0.613 32 M CB -0.139 32.552 32.600 0.152 0.000 1.928 32 M HN 0.499 nan 8.290 nan 0.000 0.574 33 S N 5.511 121.254 115.700 0.072 0.000 2.537 33 S HA 0.432 4.915 4.470 0.021 0.000 0.286 33 S C -0.446 174.193 174.600 0.065 0.000 1.299 33 S CA -0.515 57.723 58.200 0.063 0.000 1.067 33 S CB 0.683 63.916 63.200 0.054 0.000 0.864 33 S HN 0.549 nan 8.310 nan 0.000 0.494 34 L N 3.943 125.201 121.223 0.058 0.000 2.639 34 L HA 0.499 4.851 4.340 0.021 0.000 0.264 34 L C -0.288 176.609 176.870 0.045 0.000 0.948 34 L CA 0.067 54.940 54.840 0.055 0.000 0.912 34 L CB 1.772 43.867 42.059 0.059 0.000 1.294 34 L HN 0.798 nan 8.230 nan 0.000 0.412 35 T N -0.586 113.994 114.554 0.043 0.000 2.888 35 T HA 0.507 4.870 4.350 0.021 0.000 0.288 35 T C 0.721 175.441 174.700 0.034 0.000 1.063 35 T CA -0.528 61.594 62.100 0.036 0.000 1.010 35 T CB 1.550 70.440 68.868 0.036 0.000 1.214 35 T HN 0.471 nan 8.240 nan 0.000 0.533 36 E N 0.488 120.705 120.200 0.028 0.000 2.233 36 E HA -0.072 4.290 4.350 0.021 0.000 0.199 36 E C 2.207 178.823 176.600 0.025 0.000 1.004 36 E CA 1.628 58.044 56.400 0.025 0.000 0.819 36 E CB -0.723 28.990 29.700 0.021 0.000 0.738 36 E HN 0.747 nan 8.360 nan 0.000 0.478 37 A N 1.191 124.027 122.820 0.026 0.000 1.933 37 A HA -0.230 4.103 4.320 0.021 0.000 0.218 37 A C 1.628 179.228 177.584 0.027 0.000 1.175 37 A CA 1.722 53.773 52.037 0.024 0.000 0.628 37 A CB -0.377 18.637 19.000 0.024 0.000 0.814 37 A HN 0.158 nan 8.150 nan 0.000 0.444 38 D N -0.705 119.715 120.400 0.033 0.000 2.263 38 D HA -0.077 4.575 4.640 0.021 0.000 0.208 38 D C 1.520 177.843 176.300 0.039 0.000 0.971 38 D CA 1.141 55.165 54.000 0.039 0.000 0.867 38 D CB -0.005 40.825 40.800 0.050 0.000 0.929 38 D HN 0.499 nan 8.370 nan 0.000 0.492 39 I N -0.014 120.577 120.570 0.035 0.000 2.947 39 I HA -0.123 4.059 4.170 0.021 0.000 0.263 39 I C 2.278 178.409 176.117 0.023 0.000 1.130 39 I CA 0.260 61.580 61.300 0.033 0.000 1.448 39 I CB -0.017 38.002 38.000 0.033 0.000 1.222 39 I HN -0.270 nan 8.210 nan 0.000 0.453 40 Q N 1.518 121.329 119.800 0.019 0.000 2.118 40 Q HA -0.203 4.149 4.340 0.021 0.000 0.211 40 Q C -0.811 175.196 176.000 0.011 0.000 0.998 40 Q CA 2.538 58.349 55.803 0.013 0.000 0.872 40 Q CB -1.479 27.266 28.738 0.012 0.000 0.925 40 Q HN 0.278 nan 8.270 nan 0.000 0.414 41 P HA -0.205 nan 4.420 nan 0.000 0.213 41 P C 1.050 178.356 177.300 0.011 0.000 1.170 41 P CA 1.485 64.592 63.100 0.012 0.000 0.902 41 P CB -0.139 31.569 31.700 0.014 0.000 0.789 42 Q N -0.514 119.295 119.800 0.015 0.000 2.181 42 Q HA -0.088 4.264 4.340 0.021 0.000 0.205 42 Q C 2.465 178.469 176.000 0.007 0.000 0.980 42 Q CA 1.129 56.940 55.803 0.013 0.000 0.862 42 Q CB -0.824 27.926 28.738 0.020 0.000 0.905 42 Q HN 0.376 nan 8.270 nan 0.000 0.429 43 L N -0.262 120.964 121.223 0.005 0.000 2.046 43 L HA -0.166 4.187 4.340 0.021 0.000 0.208 43 L C 2.342 179.210 176.870 -0.003 0.000 1.077 43 L CA 1.400 56.239 54.840 -0.001 0.000 0.747 43 L CB -0.786 41.272 42.059 -0.002 0.000 0.896 43 L HN 0.143 nan 8.230 nan 0.000 0.432 44 T N -0.698 113.856 114.554 -0.000 0.000 2.833 44 T HA -0.168 4.194 4.350 0.021 0.000 0.269 44 T C 1.939 176.637 174.700 -0.003 0.000 1.054 44 T CA 1.089 63.188 62.100 -0.001 0.000 1.135 44 T CB -0.195 68.673 68.868 0.001 0.000 0.869 44 T HN 0.269 nan 8.240 nan 0.000 0.466 45 R N 0.791 121.290 120.500 -0.002 0.000 2.316 45 R HA 0.020 4.373 4.340 0.021 0.000 0.202 45 R C 2.570 178.864 176.300 -0.010 0.000 1.029 45 R CA 0.609 56.707 56.100 -0.003 0.000 1.018 45 R CB -0.027 30.274 30.300 0.001 0.000 0.888 45 R HN 0.521 nan 8.270 nan 0.000 0.471 46 R N 0.315 120.808 120.500 -0.013 0.000 2.128 46 R HA 0.067 4.420 4.340 0.021 0.000 0.211 46 R C 0.610 176.897 176.300 -0.021 0.000 1.067 46 R CA -0.044 56.043 56.100 -0.022 0.000 1.010 46 R CB -0.068 30.217 30.300 -0.024 0.000 0.922 46 R HN -0.049 nan 8.270 nan 0.000 0.457 63 V N 1.796 121.713 119.914 0.004 0.000 2.735 63 V HA 0.492 4.625 4.120 0.021 0.000 0.310 63 V C -0.576 175.525 176.094 0.012 0.000 1.061 63 V CA -0.691 61.613 62.300 0.007 0.000 0.913 63 V CB 2.009 33.837 31.823 0.008 0.000 1.005 63 V HN 0.855 nan 8.190 nan 0.000 0.428 64 E N 4.135 124.345 120.200 0.016 0.000 2.246 64 E HA 0.590 4.953 4.350 0.021 0.000 0.266 64 E C -1.197 175.414 176.600 0.019 0.000 0.880 64 E CA -0.815 55.596 56.400 0.017 0.000 0.762 64 E CB 2.104 31.814 29.700 0.017 0.000 1.180 64 E HN 0.558 nan 8.360 nan 0.000 0.416 65 I N 3.148 123.728 120.570 0.017 0.000 2.598 65 I HA -0.095 4.088 4.170 0.021 0.000 0.284 65 I C 1.000 177.122 176.117 0.009 0.000 1.140 65 I CA 0.446 61.754 61.300 0.014 0.000 1.420 65 I CB 0.597 38.604 38.000 0.012 0.000 1.387 65 I HN 0.671 nan 8.210 nan 0.000 0.553 66 Q N 4.332 124.137 119.800 0.008 0.000 2.217 66 Q HA 0.160 4.512 4.340 0.021 0.000 0.217 66 Q C -0.042 175.951 176.000 -0.012 0.000 0.844 66 Q CA -0.053 55.751 55.803 0.002 0.000 0.957 66 Q CB 0.820 29.565 28.738 0.011 0.000 1.127 66 Q HN 0.880 nan 8.270 nan 0.000 0.503 67 S N -3.045 112.644 115.700 -0.017 0.000 2.655 67 S HA 0.569 5.051 4.470 0.021 0.000 0.266 67 S C 0.526 175.104 174.600 -0.037 0.000 1.149 67 S CA -0.216 57.965 58.200 -0.032 0.000 0.818 67 S CB 0.959 64.139 63.200 -0.032 0.000 1.130 67 S HN 0.280 nan 8.310 nan 0.000 0.476 68 G N 0.204 108.975 108.800 -0.049 0.000 2.184 68 G HA2 -0.132 3.840 3.960 0.021 0.000 0.264 68 G HA3 -0.132 3.840 3.960 0.021 0.000 0.264 68 G C 0.235 175.105 174.900 -0.050 0.000 0.975 68 G CA 1.061 46.130 45.100 -0.051 0.000 0.642 68 G HN 2.082 nan 8.290 nan 0.000 0.536 69 T N -2.665 111.854 114.554 -0.057 0.000 2.900 69 T HA 0.732 5.094 4.350 0.021 0.000 0.295 69 T C -0.938 173.687 174.700 -0.126 0.000 1.044 69 T CA -0.109 61.953 62.100 -0.062 0.000 0.995 69 T CB 3.115 71.966 68.868 -0.028 0.000 1.072 69 T HN 0.546 nan 8.240 nan 0.000 0.473 70 E N 1.411 121.505 120.200 -0.177 0.000 2.287 70 E HA 0.474 4.836 4.350 0.021 0.000 0.274 70 E C -1.092 175.320 176.600 -0.313 0.000 0.896 70 E CA -0.935 55.214 56.400 -0.418 0.000 0.788 70 E CB 0.641 29.956 29.700 -0.641 0.000 1.244 70 E HN 0.605 nan 8.360 nan 0.000 0.408 71 F N 2.717 122.673 119.950 0.010 0.000 3.018 71 F HA -0.181 4.358 4.527 0.021 0.000 0.287 71 F C 0.970 176.778 175.800 0.013 0.000 0.813 71 F CA 1.221 59.227 58.000 0.011 0.000 1.209 71 F CB -1.976 37.030 39.000 0.010 0.000 1.321 71 F HN 0.842 nan 8.300 nan 0.000 0.477 72 G N -0.489 108.389 108.800 0.129 0.000 2.143 72 G HA2 -0.295 3.678 3.960 0.021 0.000 0.248 72 G HA3 -0.295 3.678 3.960 0.021 0.000 0.248 72 G C 0.232 175.177 174.900 0.074 0.000 0.991 72 G CA 0.377 45.529 45.100 0.087 0.000 0.689 72 G HN 0.555 nan 8.290 nan 0.000 0.522 73 K N 0.133 120.572 120.400 0.064 0.000 2.443 73 K HA 0.583 4.915 4.320 0.021 0.000 0.251 73 K C 0.271 176.885 176.600 0.023 0.000 0.972 73 K CA -0.247 56.074 56.287 0.057 0.000 0.833 73 K CB 1.688 34.237 32.500 0.082 0.000 1.317 73 K HN 0.267 nan 8.250 nan 0.000 0.441 74 T N -0.478 114.093 114.554 0.029 0.000 2.884 74 T HA 0.234 4.597 4.350 0.021 0.000 0.298 74 T C 1.211 175.907 174.700 -0.006 0.000 0.998 74 T CA -0.502 61.603 62.100 0.008 0.000 1.124 74 T CB 0.367 69.248 68.868 0.021 0.000 0.931 74 T HN 0.442 nan 8.240 nan 0.000 0.531 75 L N 2.181 123.385 121.223 -0.031 0.000 2.554 75 L HA 0.274 4.626 4.340 0.021 0.000 0.226 75 L C 2.119 178.968 176.870 -0.035 0.000 1.137 75 L CA 0.378 55.194 54.840 -0.040 0.000 0.863 75 L CB -0.616 41.406 42.059 -0.062 0.000 0.985 75 L HN 1.171 nan 8.230 nan 0.000 0.451 76 G N 0.847 109.625 108.800 -0.038 0.000 2.176 76 G HA2 -0.285 3.687 3.960 0.021 0.000 0.252 76 G HA3 -0.285 3.687 3.960 0.021 0.000 0.252 76 G C 0.304 175.166 174.900 -0.064 0.000 1.024 76 G CA 0.512 45.582 45.100 -0.049 0.000 0.755 76 G HN 0.407 nan 8.290 nan 0.000 0.507 77 T N -2.649 111.866 114.554 -0.066 0.000 2.940 77 T HA 0.715 5.077 4.350 0.021 0.000 0.288 77 T C -2.827 171.825 174.700 -0.080 0.000 1.045 77 T CA -2.020 60.039 62.100 -0.068 0.000 1.018 77 T CB 2.416 71.251 68.868 -0.056 0.000 1.151 77 T HN -0.033 nan 8.240 nan 0.000 0.529 78 P HA 0.168 nan 4.420 nan 0.000 0.260 78 P C -0.797 176.466 177.300 -0.062 0.000 1.172 78 P CA 0.291 63.346 63.100 -0.075 0.000 0.760 78 P CB -0.006 31.659 31.700 -0.058 0.000 0.773 79 I N 2.653 123.185 120.570 -0.063 0.000 2.328 79 I HA 0.452 4.634 4.170 0.021 0.000 0.287 79 I C 0.403 176.511 176.117 -0.016 0.000 1.012 79 I CA -0.650 60.627 61.300 -0.039 0.000 1.195 79 I CB 1.335 39.310 38.000 -0.040 0.000 1.350 79 I HN 0.266 nan 8.210 nan 0.000 0.464 80 A N 8.161 130.980 122.820 -0.001 0.000 2.288 80 A HA 0.857 5.189 4.320 0.021 0.000 0.320 80 A C -0.430 177.177 177.584 0.040 0.000 1.217 80 A CA -0.525 51.529 52.037 0.027 0.000 0.840 80 A CB 0.829 19.844 19.000 0.025 0.000 1.179 80 A HN 0.745 nan 8.150 nan 0.000 0.504 81 M N 3.039 122.674 119.600 0.058 0.000 2.383 81 M HA 0.526 5.019 4.480 0.021 0.000 0.325 81 M C -0.435 175.902 176.300 0.061 0.000 1.092 81 M CA -0.069 55.259 55.300 0.046 0.000 0.961 81 M CB 2.164 34.782 32.600 0.031 0.000 1.672 81 M HN 0.809 nan 8.290 nan 0.000 0.438 82 M N 3.791 123.420 119.600 0.048 0.000 2.395 82 M HA 0.631 5.123 4.480 0.021 0.000 0.307 82 M C -2.157 174.147 176.300 0.006 0.000 1.091 82 M CA -0.645 54.684 55.300 0.049 0.000 0.919 82 M CB 1.669 34.326 32.600 0.094 0.000 1.662 82 M HN 0.709 nan 8.290 nan 0.000 0.440 83 I N 4.077 124.628 120.570 -0.031 0.000 2.474 83 I HA 0.432 4.614 4.170 0.021 0.000 0.294 83 I C -0.159 175.938 176.117 -0.032 0.000 1.005 83 I CA -0.409 60.870 61.300 -0.035 0.000 1.113 83 I CB 2.181 40.148 38.000 -0.055 0.000 1.289 83 I HN 0.694 nan 8.210 nan 0.000 0.436 128 E N -0.131 120.047 120.200 -0.037 0.000 2.388 128 E HA 0.279 4.642 4.350 0.021 0.000 0.282 128 E C -1.200 175.369 176.600 -0.051 0.000 1.026 128 E CA 0.186 56.555 56.400 -0.052 0.000 0.820 128 E CB 1.957 31.607 29.700 -0.083 0.000 1.226 128 E HN 0.451 nan 8.360 nan 0.000 0.432 129 T N -0.868 113.657 114.554 -0.049 0.000 3.058 129 T HA 0.181 4.543 4.350 0.021 0.000 0.278 129 T C 1.584 176.257 174.700 -0.045 0.000 0.974 129 T CA 0.372 62.446 62.100 -0.043 0.000 0.893 129 T CB -0.427 68.422 68.868 -0.031 0.000 1.138 129 T HN 0.488 nan 8.240 nan 0.000 0.529 130 I N 0.433 120.970 120.570 -0.055 0.000 2.454 130 I HA 0.162 4.344 4.170 0.021 0.000 0.254 130 I C 2.596 178.682 176.117 -0.052 0.000 1.156 130 I CA 1.126 62.395 61.300 -0.051 0.000 1.433 130 I CB -1.236 36.728 38.000 -0.059 0.000 1.082 130 I HN 0.281 nan 8.210 nan 0.000 0.432 131 G N 1.771 110.527 108.800 -0.073 0.000 2.469 131 G HA2 -0.249 3.723 3.960 0.021 0.000 0.219 131 G HA3 -0.249 3.723 3.960 0.021 0.000 0.219 131 G C 1.876 176.766 174.900 -0.016 0.000 1.150 131 G CA 0.789 45.857 45.100 -0.055 0.000 0.763 131 G HN 0.366 nan 8.290 nan 0.000 0.561 132 R N -0.357 120.127 120.500 -0.025 0.000 2.070 132 R HA -0.026 4.326 4.340 0.021 0.000 0.232 132 R C 2.741 179.039 176.300 -0.003 0.000 1.138 132 R CA 1.385 57.471 56.100 -0.023 0.000 0.936 132 R CB -0.898 29.373 30.300 -0.048 0.000 0.839 132 R HN 0.285 nan 8.270 nan 0.000 0.429 133 V N 1.324 121.234 119.914 -0.007 0.000 2.287 133 V HA -0.285 3.847 4.120 0.021 0.000 0.248 133 V C 2.513 178.619 176.094 0.021 0.000 1.053 133 V CA 2.050 64.353 62.300 0.005 0.000 1.027 133 V CB -0.831 30.991 31.823 -0.003 0.000 0.646 133 V HN 0.458 nan 8.190 nan 0.000 0.447 134 A N 0.731 123.561 122.820 0.016 0.000 1.851 134 A HA -0.245 4.088 4.320 0.021 0.000 0.216 134 A C 2.579 180.198 177.584 0.057 0.000 1.195 134 A CA 2.664 54.718 52.037 0.028 0.000 0.622 134 A CB -1.008 18.000 19.000 0.013 0.000 0.831 134 A HN 0.699 nan 8.150 nan 0.000 0.444 135 S N -0.443 115.298 115.700 0.067 0.000 2.419 135 S HA 0.033 4.516 4.470 0.021 0.000 0.233 135 S C 1.982 176.677 174.600 0.160 0.000 1.016 135 S CA 1.382 59.655 58.200 0.122 0.000 0.974 135 S CB -1.024 62.256 63.200 0.132 0.000 0.786 135 S HN 0.728 nan 8.310 nan 0.000 0.492 136 G N 1.414 110.275 108.800 0.102 0.000 2.422 136 G HA2 0.080 4.052 3.960 0.021 0.000 0.218 136 G HA3 0.080 4.052 3.960 0.021 0.000 0.218 136 G C 1.681 176.632 174.900 0.085 0.000 1.146 136 G CA 0.720 45.870 45.100 0.083 0.000 0.769 136 G HN 0.790 nan 8.290 nan 0.000 0.547 137 A N 0.709 123.577 122.820 0.080 0.000 1.933 137 A HA 0.045 4.378 4.320 0.021 0.000 0.218 137 A C 2.382 180.032 177.584 0.111 0.000 1.175 137 A CA 1.212 53.295 52.037 0.077 0.000 0.628 137 A CB -0.311 18.725 19.000 0.060 0.000 0.814 137 A HN 0.393 nan 8.150 nan 0.000 0.444 138 I N -0.387 120.272 120.570 0.149 0.000 2.202 138 I HA -0.260 3.923 4.170 0.021 0.000 0.242 138 I C 2.996 179.282 176.117 0.281 0.000 1.091 138 I CA 1.015 62.440 61.300 0.208 0.000 1.368 138 I CB -0.431 37.705 38.000 0.227 0.000 1.058 138 I HN 0.355 nan 8.210 nan 0.000 0.410 139 A N 0.223 123.198 122.820 0.259 0.000 1.940 139 A HA -0.282 4.051 4.320 0.021 0.000 0.219 139 A C 2.272 179.904 177.584 0.079 0.000 1.176 139 A CA 2.031 54.091 52.037 0.038 0.000 0.631 139 A CB -0.636 18.265 19.000 -0.166 0.000 0.814 139 A HN 0.479 nan 8.150 nan 0.000 0.446 140 E N -0.648 119.602 120.200 0.084 0.000 2.047 140 E HA -0.190 4.172 4.350 0.021 0.000 0.191 140 E C 2.117 178.758 176.600 0.068 0.000 0.987 140 E CA 1.360 57.796 56.400 0.060 0.000 0.799 140 E CB -0.086 29.645 29.700 0.052 0.000 0.752 140 E HN 0.637 nan 8.360 nan 0.000 0.449 141 K N -0.012 120.448 120.400 0.100 0.000 2.026 141 K HA -0.192 4.140 4.320 0.021 0.000 0.208 141 K C 2.017 178.681 176.600 0.107 0.000 1.048 141 K CA 1.299 57.641 56.287 0.091 0.000 0.929 141 K CB -0.340 32.221 32.500 0.102 0.000 0.713 141 K HN 0.079 nan 8.250 nan 0.000 0.439 142 F N 1.738 121.725 119.950 0.062 0.000 2.111 142 F HA -0.265 4.274 4.527 0.020 0.000 0.300 142 F C 1.562 177.375 175.800 0.023 0.000 1.088 142 F CA 1.692 59.733 58.000 0.067 0.000 1.243 142 F CB -0.297 38.776 39.000 0.123 0.000 0.996 142 F HN 0.023 nan 8.300 nan 0.000 0.483 143 L N -0.627 120.494 121.223 -0.171 0.000 2.179 143 L HA -0.063 4.290 4.340 0.021 0.000 0.208 143 L C 2.738 179.497 176.870 -0.185 0.000 1.096 143 L CA 0.862 55.557 54.840 -0.241 0.000 0.779 143 L CB -0.958 41.062 42.059 -0.065 0.000 0.922 143 L HN 0.240 nan 8.230 nan 0.000 0.443 144 A N -0.338 122.419 122.820 -0.105 0.000 1.902 144 A HA -0.218 4.114 4.320 0.021 0.000 0.217 144 A C 2.246 179.774 177.584 -0.093 0.000 1.181 144 A CA 1.384 53.379 52.037 -0.070 0.000 0.623 144 A CB -0.334 18.651 19.000 -0.025 0.000 0.818 144 A HN 0.445 nan 8.150 nan 0.000 0.443 145 Q N -0.351 119.376 119.800 -0.121 0.000 2.046 145 Q HA -0.064 4.289 4.340 0.021 0.000 0.200 145 Q C 0.545 176.445 176.000 -0.166 0.000 0.975 145 Q CA 1.080 56.813 55.803 -0.116 0.000 0.836 145 Q CB -0.310 28.374 28.738 -0.089 0.000 0.896 145 Q HN 0.608 nan 8.270 nan 0.000 0.428 146 N N -0.006 118.515 118.700 -0.298 0.000 2.320 146 N HA 0.058 4.811 4.740 0.021 0.000 0.237 146 N C 0.223 175.601 175.510 -0.219 0.000 1.129 146 N CA 0.492 53.360 53.050 -0.304 0.000 0.854 146 N CB 1.021 39.176 38.487 -0.553 0.000 1.083 146 N HN 0.236 nan 8.380 nan 0.000 0.504 147 S N -1.861 113.744 115.700 -0.158 0.000 1.936 147 S HA -0.039 4.443 4.470 0.021 0.000 0.184 147 S C 0.288 174.844 174.600 -0.073 0.000 0.757 147 S CA -0.186 57.950 58.200 -0.107 0.000 1.740 147 S CB -0.308 62.824 63.200 -0.113 0.000 1.156 147 S HN 0.185 nan 8.310 nan 0.000 0.474 148 N N 0.635 119.292 118.700 -0.073 0.000 2.754 148 N HA -0.140 4.613 4.740 0.021 0.000 0.248 148 N C -0.702 174.785 175.510 -0.037 0.000 1.093 148 N CA 0.806 53.826 53.050 -0.049 0.000 0.699 148 N CB -1.533 36.930 38.487 -0.039 0.000 1.016 148 N HN 0.595 nan 8.380 nan 0.000 0.552 149 V N 0.711 120.601 119.914 -0.040 0.000 2.546 149 V HA 0.290 4.422 4.120 0.021 0.000 0.284 149 V C 0.612 176.700 176.094 -0.010 0.000 1.050 149 V CA -0.053 62.234 62.300 -0.021 0.000 0.981 149 V CB 1.578 33.389 31.823 -0.019 0.000 0.990 149 V HN 0.205 nan 8.190 nan 0.000 0.474 150 E N 4.564 124.763 120.200 -0.001 0.000 2.158 150 E HA 0.575 4.938 4.350 0.021 0.000 0.271 150 E C -1.155 175.458 176.600 0.022 0.000 0.911 150 E CA -0.411 55.991 56.400 0.004 0.000 0.767 150 E CB 2.186 31.881 29.700 -0.009 0.000 1.120 150 E HN 0.532 nan 8.360 nan 0.000 0.405 151 I N 3.176 123.765 120.570 0.032 0.000 2.382 151 I HA 0.313 4.496 4.170 0.021 0.000 0.286 151 I C -0.911 175.237 176.117 0.051 0.000 1.002 151 I CA -0.927 60.404 61.300 0.053 0.000 1.135 151 I CB 1.428 39.469 38.000 0.068 0.000 1.288 151 I HN 0.182 nan 8.210 nan 0.000 0.448 152 V N 5.446 125.397 119.914 0.061 0.000 2.483 152 V HA 0.740 4.873 4.120 0.021 0.000 0.297 152 V C 0.080 176.263 176.094 0.150 0.000 1.027 152 V CA -0.536 61.819 62.300 0.092 0.000 0.855 152 V CB 1.593 33.459 31.823 0.072 0.000 0.995 152 V HN 0.804 nan 8.190 nan 0.000 0.424 153 A N 5.276 128.181 122.820 0.142 0.000 2.340 153 A HA 1.074 5.406 4.320 0.021 0.000 0.331 153 A C -0.887 176.855 177.584 0.264 0.000 1.140 153 A CA -0.500 51.592 52.037 0.093 0.000 0.801 153 A CB 1.260 20.274 19.000 0.024 0.000 1.234 153 A HN 1.172 nan 8.150 nan 0.000 0.469 154 F N -0.844 119.096 119.950 -0.016 0.000 2.693 154 F HA 0.633 5.174 4.527 0.023 0.000 0.309 154 F C -1.002 174.808 175.800 0.017 0.000 1.129 154 F CA -1.341 56.657 58.000 -0.004 0.000 0.948 154 F CB 1.053 40.048 39.000 -0.008 0.000 1.315 154 F HN 0.306 nan 8.300 nan 0.000 0.447 155 V N 1.432 121.460 119.914 0.191 0.000 2.488 155 V HA 0.315 4.447 4.120 0.021 0.000 0.277 155 V C 0.630 176.811 176.094 0.145 0.000 1.046 155 V CA 0.665 63.023 62.300 0.095 0.000 0.986 155 V CB 1.169 33.041 31.823 0.082 0.000 0.989 155 V HN 1.046 nan 8.190 nan 0.000 0.475 156 T N 1.048 115.644 114.554 0.070 0.000 3.111 156 T HA 0.325 4.687 4.350 0.021 0.000 0.284 156 T C 0.011 174.745 174.700 0.057 0.000 0.983 156 T CA -0.218 61.937 62.100 0.093 0.000 0.900 156 T CB 0.138 69.037 68.868 0.052 0.000 1.132 156 T HN 0.594 nan 8.240 nan 0.000 0.531 157 Q N 0.523 120.353 119.800 0.051 0.000 2.438 157 Q HA 0.533 4.885 4.340 0.021 0.000 0.272 157 Q C -2.378 173.651 176.000 0.049 0.000 0.994 157 Q CA -0.909 54.920 55.803 0.043 0.000 0.887 157 Q CB 1.780 30.536 28.738 0.029 0.000 1.432 157 Q HN 0.245 nan 8.270 nan 0.000 0.392 158 I N 3.979 124.579 120.570 0.049 0.000 2.531 158 I HA 0.443 4.626 4.170 0.021 0.000 0.283 158 I C 0.787 176.941 176.117 0.062 0.000 1.083 158 I CA 0.676 62.007 61.300 0.053 0.000 1.071 158 I CB 0.525 38.558 38.000 0.055 0.000 1.210 158 I HN 1.002 nan 8.210 nan 0.000 0.450 159 G N 6.991 115.821 108.800 0.049 0.000 2.561 159 G HA2 -0.285 3.687 3.960 0.021 0.000 0.289 159 G HA3 -0.285 3.687 3.960 0.021 0.000 0.289 159 G C 0.599 175.531 174.900 0.052 0.000 1.169 159 G CA 0.421 45.556 45.100 0.058 0.000 0.980 159 G HN 0.620 nan 8.290 nan 0.000 0.550 160 E N 0.369 120.612 120.200 0.071 0.000 2.489 160 E HA 0.133 4.496 4.350 0.021 0.000 0.193 160 E C 0.427 177.050 176.600 0.038 0.000 1.057 160 E CA -0.022 56.407 56.400 0.047 0.000 0.866 160 E CB 0.253 29.983 29.700 0.050 0.000 0.916 160 E HN 0.325 nan 8.360 nan 0.000 0.500 161 I N 2.541 123.138 120.570 0.044 0.000 2.308 161 I HA 0.088 4.270 4.170 0.021 0.000 0.293 161 I C 0.213 176.350 176.117 0.033 0.000 1.078 161 I CA -0.281 61.041 61.300 0.036 0.000 1.292 161 I CB 0.076 38.100 38.000 0.040 0.000 1.423 161 I HN -0.210 nan 8.210 nan 0.000 0.493 162 K N 6.848 127.263 120.400 0.025 0.000 2.263 162 K HA 0.406 4.739 4.320 0.021 0.000 0.272 162 K C 0.045 176.661 176.600 0.026 0.000 1.033 162 K CA -0.718 55.581 56.287 0.021 0.000 0.884 162 K CB 2.026 34.530 32.500 0.006 0.000 1.107 162 K HN 0.538 nan 8.250 nan 0.000 0.460 163 M N 3.197 122.822 119.600 0.042 0.000 2.252 163 M HA -0.050 4.443 4.480 0.021 0.000 0.329 163 M C 0.220 176.531 176.300 0.019 0.000 1.101 163 M CA 0.490 55.825 55.300 0.057 0.000 1.117 163 M CB 0.344 33.013 32.600 0.115 0.000 1.563 163 M HN 0.576 nan 8.290 nan 0.000 0.445 164 N N 4.642 123.354 118.700 0.020 0.000 2.430 164 N HA 0.116 4.869 4.740 0.021 0.000 0.265 164 N C -0.825 174.579 175.510 -0.177 0.000 1.100 164 N CA -0.234 52.792 53.050 -0.040 0.000 0.961 164 N CB 0.540 39.029 38.487 0.003 0.000 1.075 164 N HN 0.727 nan 8.380 nan 0.000 0.478 165 R N 2.180 122.443 120.500 -0.396 0.000 2.782 165 R HA 0.205 4.558 4.340 0.021 0.000 0.293 165 R C -1.240 174.542 176.300 -0.863 0.000 1.333 165 R CA -0.739 54.663 56.100 -1.162 0.000 1.479 165 R CB -0.271 29.443 30.300 -0.977 0.000 1.306 165 R HN 0.386 nan 8.270 nan 0.000 0.654 166 D N 1.019 121.163 120.400 -0.426 0.000 2.264 166 D HA 0.011 4.664 4.640 0.021 0.000 0.250 166 D C 1.306 177.613 176.300 0.011 0.000 1.113 166 D CA -0.268 53.673 54.000 -0.099 0.000 0.871 166 D CB 1.754 42.581 40.800 0.044 0.000 1.167 166 D HN 0.294 nan 8.370 nan 0.000 0.447 167 S N 2.716 118.474 115.700 0.097 0.000 2.474 167 S HA -0.109 4.374 4.470 0.021 0.000 0.235 167 S C 1.373 175.913 174.600 -0.100 0.000 0.997 167 S CA 0.434 58.650 58.200 0.027 0.000 0.949 167 S CB -0.445 62.742 63.200 -0.023 0.000 0.766 167 S HN 0.560 nan 8.310 nan 0.000 0.517 168 F N 1.536 121.480 119.950 -0.008 0.000 2.754 168 F HA 0.329 4.867 4.527 0.019 0.000 0.297 168 F C 0.910 176.759 175.800 0.083 0.000 1.122 168 F CA -0.330 57.667 58.000 -0.006 0.000 1.400 168 F CB 0.021 38.980 39.000 -0.068 0.000 1.117 168 F HN 0.181 nan 8.300 nan 0.000 0.587 169 D N 2.629 123.181 120.400 0.254 0.000 2.352 169 D HA 0.069 4.722 4.640 0.021 0.000 0.245 169 D C -1.476 174.926 176.300 0.170 0.000 1.224 169 D CA -2.625 51.495 54.000 0.200 0.000 0.879 169 D CB 1.000 41.903 40.800 0.171 0.000 1.057 169 D HN -0.037 nan 8.370 nan 0.000 0.491 170 P HA -0.168 nan 4.420 nan 0.000 0.221 170 P C 0.897 178.252 177.300 0.093 0.000 1.145 170 P CA 0.917 64.072 63.100 0.092 0.000 0.795 170 P CB 0.490 32.234 31.700 0.074 0.000 0.775 171 E N -1.171 119.096 120.200 0.111 0.000 2.072 171 E HA -0.162 4.200 4.350 0.021 0.000 0.191 171 E C 1.829 178.510 176.600 0.134 0.000 0.985 171 E CA 0.760 57.230 56.400 0.117 0.000 0.801 171 E CB -0.510 29.256 29.700 0.109 0.000 0.750 171 E HN 0.162 nan 8.360 nan 0.000 0.452 172 F N 1.995 121.952 119.950 0.011 0.000 2.134 172 F HA -0.197 4.342 4.527 0.021 0.000 0.299 172 F C 2.245 177.993 175.800 -0.086 0.000 1.097 172 F CA 1.369 59.350 58.000 -0.032 0.000 1.264 172 F CB -0.026 38.949 39.000 -0.041 0.000 1.001 172 F HN -0.067 nan 8.300 nan 0.000 0.479 173 Q N -0.872 118.834 119.800 -0.156 0.000 2.124 173 Q HA -0.266 4.087 4.340 0.021 0.000 0.202 173 Q C 2.120 178.001 176.000 -0.199 0.000 0.977 173 Q CA 1.811 57.462 55.803 -0.253 0.000 0.850 173 Q CB -0.881 27.796 28.738 -0.103 0.000 0.901 173 Q HN 0.567 nan 8.270 nan 0.000 0.429 174 H N 1.016 119.983 119.070 -0.172 0.000 2.353 174 H HA -0.043 4.526 4.556 0.021 0.000 0.300 174 H C 1.997 177.204 175.328 -0.201 0.000 1.090 174 H CA 1.335 57.295 56.048 -0.146 0.000 1.327 174 H CB -0.313 29.396 29.762 -0.087 0.000 1.383 174 H HN 0.129 nan 8.280 nan 0.000 0.508 175 L N -0.359 120.662 121.223 -0.338 0.000 2.012 175 L HA -0.199 4.154 4.340 0.021 0.000 0.210 175 L C 2.273 178.851 176.870 -0.486 0.000 1.073 175 L CA 1.397 55.982 54.840 -0.426 0.000 0.748 175 L CB -0.313 41.519 42.059 -0.377 0.000 0.891 175 L HN 0.340 nan 8.230 nan 0.000 0.431 176 L N -0.282 120.601 121.223 -0.565 0.000 2.079 176 L HA -0.271 4.081 4.340 0.021 0.000 0.210 176 L C 2.115 178.808 176.870 -0.296 0.000 1.081 176 L CA 1.181 55.753 54.840 -0.447 0.000 0.752 176 L CB -0.660 41.058 42.059 -0.569 0.000 0.896 176 L HN 0.400 nan 8.230 nan 0.000 0.433 177 N N -0.972 117.548 118.700 -0.299 0.000 2.457 177 N HA -0.083 4.669 4.740 0.021 0.000 0.180 177 N C 1.646 177.015 175.510 -0.236 0.000 1.050 177 N CA 1.663 54.583 53.050 -0.217 0.000 0.906 177 N CB 0.113 38.502 38.487 -0.162 0.000 0.968 177 N HN 0.496 nan 8.380 nan 0.000 0.445 178 T N -3.163 111.194 114.554 -0.329 0.000 2.966 178 T HA 0.226 4.588 4.350 0.021 0.000 0.254 178 T C 0.674 175.227 174.700 -0.245 0.000 0.961 178 T CA -0.424 61.502 62.100 -0.289 0.000 0.915 178 T CB 0.063 68.690 68.868 -0.402 0.000 1.186 178 T HN -0.072 nan 8.240 nan 0.000 0.505 179 I N 4.485 124.883 120.570 -0.287 0.000 2.815 179 I HA 0.387 4.569 4.170 0.021 0.000 0.291 179 I C 0.330 176.339 176.117 -0.180 0.000 1.209 179 I CA 0.864 61.997 61.300 -0.279 0.000 1.431 179 I CB 0.760 38.495 38.000 -0.442 0.000 1.351 179 I HN 0.581 nan 8.210 nan 0.000 0.585 180 T N 3.745 118.211 114.554 -0.146 0.000 2.883 180 T HA 0.504 4.867 4.350 0.021 0.000 0.296 180 T C 0.879 175.540 174.700 -0.064 0.000 1.117 180 T CA -0.830 61.219 62.100 -0.085 0.000 1.006 180 T CB 1.367 70.193 68.868 -0.070 0.000 1.191 180 T HN 0.621 nan 8.240 nan 0.000 0.508 181 R N 0.226 120.708 120.500 -0.030 0.000 2.092 181 R HA -0.032 4.321 4.340 0.021 0.000 0.231 181 R C 2.269 178.556 176.300 -0.021 0.000 1.119 181 R CA 1.623 57.715 56.100 -0.012 0.000 0.970 181 R CB -0.236 30.066 30.300 0.002 0.000 0.864 181 R HN 0.764 nan 8.270 nan 0.000 0.440 182 E N 0.857 121.041 120.200 -0.026 0.000 2.021 182 E HA -0.252 4.111 4.350 0.021 0.000 0.200 182 E C 1.922 178.501 176.600 -0.035 0.000 1.015 182 E CA 1.599 57.983 56.400 -0.026 0.000 0.824 182 E CB 0.000 29.683 29.700 -0.028 0.000 0.762 182 E HN 0.238 nan 8.360 nan 0.000 0.454 183 K N 0.225 120.593 120.400 -0.053 0.000 2.074 183 K HA -0.186 4.146 4.320 0.021 0.000 0.209 183 K C 2.170 178.731 176.600 -0.065 0.000 1.048 183 K CA 1.464 57.710 56.287 -0.068 0.000 0.926 183 K CB -0.205 32.233 32.500 -0.103 0.000 0.713 183 K HN -0.005 nan 8.250 nan 0.000 0.444 184 V N 1.872 121.748 119.914 -0.063 0.000 2.261 184 V HA -0.262 3.870 4.120 0.021 0.000 0.246 184 V C 1.658 177.745 176.094 -0.012 0.000 1.047 184 V CA 1.977 64.254 62.300 -0.037 0.000 1.015 184 V CB -0.396 31.427 31.823 -0.001 0.000 0.642 184 V HN 0.315 nan 8.190 nan 0.000 0.446 185 D N 0.183 120.578 120.400 -0.008 0.000 2.219 185 D HA -0.114 4.538 4.640 0.021 0.000 0.205 185 D C 2.413 178.708 176.300 -0.008 0.000 0.970 185 D CA 1.557 55.555 54.000 -0.003 0.000 0.851 185 D CB -0.191 40.607 40.800 -0.003 0.000 0.943 185 D HN 0.602 nan 8.370 nan 0.000 0.488 186 S N 0.446 116.137 115.700 -0.015 0.000 2.370 186 S HA -0.173 4.310 4.470 0.021 0.000 0.226 186 S C 1.880 176.473 174.600 -0.012 0.000 1.033 186 S CA 0.828 59.019 58.200 -0.015 0.000 1.011 186 S CB -0.357 62.830 63.200 -0.022 0.000 0.852 186 S HN 0.135 nan 8.310 nan 0.000 0.457 187 M N 1.874 121.467 119.600 -0.012 0.000 2.706 187 M HA 0.184 4.677 4.480 0.021 0.000 0.251 187 M C 1.466 177.766 176.300 -0.000 0.000 1.070 187 M CA 0.894 56.190 55.300 -0.007 0.000 1.073 187 M CB -2.072 30.524 32.600 -0.007 0.000 1.449 187 M HN 0.705 nan 8.290 nan 0.000 0.531 188 G N 0.648 109.448 108.800 -0.001 0.000 2.757 188 G HA2 -0.155 3.817 3.960 0.021 0.000 0.638 188 G HA3 -0.155 3.817 3.960 0.021 0.000 0.638 188 G C -2.245 172.658 174.900 0.005 0.000 1.344 188 G CA -0.828 44.273 45.100 0.001 0.000 0.855 188 G HN 0.095 nan 8.290 nan 0.000 0.537 189 P HA -0.150 nan 4.420 nan 0.000 0.219 189 P C 1.962 179.266 177.300 0.007 0.000 1.149 189 P CA 1.471 64.572 63.100 0.003 0.000 0.835 189 P CB 0.060 31.760 31.700 0.001 0.000 0.778 190 I N -0.785 119.792 120.570 0.012 0.000 2.614 190 I HA -0.089 4.094 4.170 0.021 0.000 0.258 190 I C 0.862 176.998 176.117 0.031 0.000 1.189 190 I CA 0.744 62.056 61.300 0.020 0.000 1.462 190 I CB -0.652 37.361 38.000 0.022 0.000 1.092 190 I HN -0.158 nan 8.210 nan 0.000 0.442 191 R N -0.619 119.899 120.500 0.031 0.000 3.502 191 R HA -0.246 4.107 4.340 0.021 0.000 0.266 191 R C -0.099 176.253 176.300 0.086 0.000 1.077 191 R CA 0.644 56.773 56.100 0.049 0.000 0.718 191 R CB -2.857 27.473 30.300 0.050 0.000 1.120 191 R HN 0.447 nan 8.270 nan 0.000 0.457 192 C N 0.970 120.312 119.300 0.069 0.000 2.303 192 C HA 0.471 4.943 4.460 0.021 0.000 0.326 192 C C -1.374 173.638 174.990 0.036 0.000 1.285 192 C CA -1.964 57.110 59.018 0.093 0.000 1.675 192 C CB 0.997 28.785 27.740 0.081 0.000 2.289 192 C HN 0.306 nan 8.230 nan 0.000 0.512 193 P HA 0.179 nan 4.420 nan 0.000 0.249 193 P C -0.739 176.532 177.300 -0.049 0.000 1.583 193 P CA 0.573 63.626 63.100 -0.078 0.000 0.988 193 P CB -0.028 31.534 31.700 -0.231 0.000 1.530 194 D N 0.156 120.558 120.400 0.004 0.000 2.469 194 D HA 0.383 5.035 4.640 0.021 0.000 0.251 194 D C 0.871 177.182 176.300 0.020 0.000 1.173 194 D CA -0.764 53.246 54.000 0.018 0.000 0.882 194 D CB 1.660 42.490 40.800 0.049 0.000 1.129 194 D HN -0.105 nan 8.370 nan 0.000 0.549 195 A N 2.622 125.448 122.820 0.010 0.000 2.066 195 A HA -0.071 4.261 4.320 0.021 0.000 0.218 195 A C 1.868 179.460 177.584 0.013 0.000 1.157 195 A CA 1.339 53.382 52.037 0.009 0.000 0.670 195 A CB -0.330 18.672 19.000 0.003 0.000 0.804 195 A HN 0.570 nan 8.150 nan 0.000 0.453 196 S N -0.552 115.158 115.700 0.017 0.000 2.603 196 S HA 0.043 4.525 4.470 0.021 0.000 0.229 196 S C 1.070 175.682 174.600 0.020 0.000 0.972 196 S CA 1.189 59.399 58.200 0.017 0.000 0.935 196 S CB -0.390 62.822 63.200 0.020 0.000 0.769 196 S HN 1.170 nan 8.310 nan 0.000 0.536 197 V N -4.380 115.549 119.914 0.025 0.000 3.400 197 V HA 0.634 4.767 4.120 0.021 0.000 0.281 197 V C 2.000 178.112 176.094 0.030 0.000 1.617 197 V CA 0.044 62.361 62.300 0.028 0.000 1.044 197 V CB -0.651 31.193 31.823 0.036 0.000 0.858 197 V HN 0.319 nan 8.190 nan 0.000 0.425 198 A N 2.197 125.034 122.820 0.028 0.000 1.865 198 A HA 0.064 4.396 4.320 0.021 0.000 0.217 198 A C 2.252 179.849 177.584 0.022 0.000 1.191 198 A CA 2.539 54.593 52.037 0.028 0.000 0.623 198 A CB -1.380 17.633 19.000 0.022 0.000 0.826 198 A HN 0.910 nan 8.150 nan 0.000 0.444 199 G N -0.620 108.190 108.800 0.016 0.000 2.443 199 G HA2 -0.050 3.923 3.960 0.021 0.000 0.219 199 G HA3 -0.050 3.923 3.960 0.021 0.000 0.219 199 G C 1.518 176.424 174.900 0.010 0.000 1.131 199 G CA 0.837 45.944 45.100 0.011 0.000 0.775 199 G HN 0.422 nan 8.290 nan 0.000 0.547 200 L N -0.244 120.987 121.223 0.013 0.000 2.012 200 L HA -0.111 4.241 4.340 0.021 0.000 0.210 200 L C 3.082 179.963 176.870 0.019 0.000 1.073 200 L CA 1.228 56.076 54.840 0.013 0.000 0.748 200 L CB -0.383 41.685 42.059 0.016 0.000 0.891 200 L HN 0.241 nan 8.230 nan 0.000 0.431 201 M N -0.937 118.680 119.600 0.028 0.000 2.080 201 M HA -0.206 4.286 4.480 0.021 0.000 0.260 201 M C 2.322 178.642 176.300 0.034 0.000 1.068 201 M CA 1.530 56.852 55.300 0.037 0.000 1.109 201 M CB -0.508 32.117 32.600 0.041 0.000 1.342 201 M HN 0.063 nan 8.290 nan 0.000 0.405 202 V N 0.592 120.520 119.914 0.024 0.000 2.287 202 V HA -0.321 3.812 4.120 0.021 0.000 0.248 202 V C 2.393 178.494 176.094 0.012 0.000 1.053 202 V CA 1.964 64.275 62.300 0.018 0.000 1.027 202 V CB -0.877 30.953 31.823 0.012 0.000 0.646 202 V HN 0.478 nan 8.190 nan 0.000 0.447 203 K N 0.032 120.434 120.400 0.004 0.000 2.020 203 K HA -0.314 4.019 4.320 0.021 0.000 0.212 203 K C 2.234 178.821 176.600 -0.022 0.000 1.050 203 K CA 2.354 58.634 56.287 -0.011 0.000 0.929 203 K CB -0.166 32.326 32.500 -0.014 0.000 0.714 203 K HN 0.489 nan 8.250 nan 0.000 0.443 204 E N 0.891 121.090 120.200 -0.001 0.000 2.058 204 E HA -0.173 4.189 4.350 0.021 0.000 0.194 204 E C 1.906 178.543 176.600 0.062 0.000 0.997 204 E CA 1.621 58.031 56.400 0.016 0.000 0.801 204 E CB -0.198 29.547 29.700 0.076 0.000 0.746 204 E HN 0.394 nan 8.360 nan 0.000 0.450 205 I N 0.637 121.249 120.570 0.070 0.000 2.361 205 I HA -0.229 3.954 4.170 0.021 0.000 0.251 205 I C 2.080 178.230 176.117 0.056 0.000 1.133 205 I CA 0.997 62.347 61.300 0.084 0.000 1.413 205 I CB -0.167 37.864 38.000 0.052 0.000 1.073 205 I HN 0.171 nan 8.210 nan 0.000 0.424 206 E N 0.595 120.803 120.200 0.013 0.000 2.051 206 E HA -0.189 4.174 4.350 0.021 0.000 0.189 206 E C 1.952 178.522 176.600 -0.049 0.000 0.979 206 E CA 0.686 57.080 56.400 -0.011 0.000 0.803 206 E CB -0.208 29.482 29.700 -0.017 0.000 0.761 206 E HN 0.385 nan 8.360 nan 0.000 0.451 207 K N 0.283 120.617 120.400 -0.109 0.000 2.015 207 K HA -0.238 4.095 4.320 0.021 0.000 0.220 207 K C 2.064 178.530 176.600 -0.223 0.000 1.055 207 K CA 1.895 58.049 56.287 -0.222 0.000 0.951 207 K CB -0.377 31.888 32.500 -0.392 0.000 0.725 207 K HN 0.059 nan 8.250 nan 0.000 0.449 208 Y N 0.388 120.664 120.300 -0.040 0.000 2.421 208 Y HA -0.059 4.504 4.550 0.022 0.000 0.292 208 Y C 2.516 178.369 175.900 -0.080 0.000 1.136 208 Y CA 1.378 59.440 58.100 -0.064 0.000 1.255 208 Y CB -0.271 38.146 38.460 -0.071 0.000 0.991 208 Y HN 0.208 nan 8.280 nan 0.000 0.552 209 R N 0.142 120.679 120.500 0.062 0.000 2.092 209 R HA -0.091 4.262 4.340 0.021 0.000 0.231 209 R C 2.480 178.782 176.300 0.003 0.000 1.119 209 R CA 1.379 57.491 56.100 0.020 0.000 0.970 209 R CB -0.696 29.613 30.300 0.014 0.000 0.864 209 R HN 0.358 nan 8.270 nan 0.000 0.440 210 G N 0.757 109.550 108.800 -0.012 0.000 2.421 210 G HA2 -0.251 3.722 3.960 0.021 0.000 0.216 210 G HA3 -0.251 3.722 3.960 0.021 0.000 0.216 210 G C 0.947 175.840 174.900 -0.011 0.000 1.171 210 G CA 0.760 45.848 45.100 -0.019 0.000 0.775 210 G HN 0.379 nan 8.290 nan 0.000 0.543 211 N N 1.024 119.719 118.700 -0.008 0.000 2.515 211 N HA 0.010 4.762 4.740 0.021 0.000 0.191 211 N C 0.230 175.747 175.510 0.011 0.000 1.182 211 N CA 0.458 53.514 53.050 0.010 0.000 0.879 211 N CB 0.066 38.569 38.487 0.027 0.000 0.984 211 N HN 0.410 nan 8.380 nan 0.000 0.453 212 K N 0.079 120.478 120.400 -0.002 0.000 3.071 212 K HA -0.174 4.158 4.320 0.021 0.000 0.265 212 K C -0.342 176.191 176.600 -0.112 0.000 1.060 212 K CA 0.699 56.980 56.287 -0.010 0.000 0.767 212 K CB -0.831 31.690 32.500 0.036 0.000 1.241 212 K HN 0.287 nan 8.250 nan 0.000 0.486 213 D N -0.054 120.228 120.400 -0.197 0.000 2.607 213 D HA 0.559 5.212 4.640 0.021 0.000 0.253 213 D C -0.124 175.814 176.300 -0.603 0.000 1.171 213 D CA 0.357 54.089 54.000 -0.446 0.000 1.084 213 D CB 1.547 42.306 40.800 -0.069 0.000 1.203 213 D HN 0.166 nan 8.370 nan 0.000 0.629 214 S N -0.825 114.597 115.700 -0.463 0.000 2.615 214 S HA 0.610 5.093 4.470 0.021 0.000 0.268 214 S C -1.532 172.870 174.600 -0.330 0.000 1.146 214 S CA -0.816 57.218 58.200 -0.278 0.000 0.818 214 S CB 1.211 64.337 63.200 -0.123 0.000 1.111 214 S HN 0.407 nan 8.310 nan 0.000 0.465 215 I N 0.665 121.106 120.570 -0.216 0.000 2.743 215 I HA 0.698 4.880 4.170 0.021 0.000 0.292 215 I C 0.296 176.367 176.117 -0.077 0.000 1.343 215 I CA 0.122 61.276 61.300 -0.244 0.000 1.038 215 I CB 1.838 39.613 38.000 -0.376 0.000 1.311 215 I HN 1.160 nan 8.210 nan 0.000 0.426 216 G N 3.269 112.041 108.800 -0.047 0.000 2.535 216 G HA2 0.750 4.723 3.960 0.021 0.000 0.282 216 G HA3 0.750 4.723 3.960 0.021 0.000 0.282 216 G C -0.259 174.666 174.900 0.042 0.000 1.350 216 G CA -0.003 45.112 45.100 0.025 0.000 1.039 216 G HN 1.062 nan 8.290 nan 0.000 0.509 217 G N -2.922 105.934 108.800 0.093 0.000 2.634 217 G HA2 0.526 4.498 3.960 0.021 0.000 0.309 217 G HA3 0.526 4.498 3.960 0.021 0.000 0.309 217 G C -2.014 172.970 174.900 0.141 0.000 1.299 217 G CA -0.293 44.861 45.100 0.090 0.000 0.798 217 G HN 1.002 nan 8.290 nan 0.000 0.490 218 V N 0.250 120.232 119.914 0.112 0.000 2.531 218 V HA 0.557 4.689 4.120 0.021 0.000 0.301 218 V C -0.182 175.971 176.094 0.098 0.000 1.034 218 V CA -0.645 61.725 62.300 0.118 0.000 0.865 218 V CB 1.466 33.314 31.823 0.042 0.000 0.995 218 V HN 0.627 nan 8.190 nan 0.000 0.424 219 V N 3.601 123.612 119.914 0.162 0.000 2.539 219 V HA 0.579 4.711 4.120 0.021 0.000 0.292 219 V C 0.369 176.395 176.094 -0.114 0.000 1.045 219 V CA -0.164 62.157 62.300 0.035 0.000 0.945 219 V CB 1.882 33.793 31.823 0.147 0.000 0.993 219 V HN 0.940 nan 8.190 nan 0.000 0.464 220 T N 2.792 117.101 114.554 -0.409 0.000 2.863 220 T HA 0.471 4.833 4.350 0.021 0.000 0.285 220 T C -0.914 173.310 174.700 -0.794 0.000 1.009 220 T CA -0.320 61.415 62.100 -0.608 0.000 0.989 220 T CB 1.495 69.951 68.868 -0.686 0.000 1.004 220 T HN 0.825 nan 8.240 nan 0.000 0.455 221 C N 3.362 122.228 119.300 -0.723 0.000 2.482 221 C HA 0.837 5.310 4.460 0.021 0.000 0.317 221 C C -0.374 174.346 174.990 -0.451 0.000 1.197 221 C CA -0.372 58.278 59.018 -0.612 0.000 1.432 221 C CB 0.295 27.523 27.740 -0.854 0.000 2.062 221 C HN 0.800 nan 8.230 nan 0.000 0.471 222 V N 6.869 126.723 119.914 -0.100 0.000 2.628 222 V HA 0.858 4.990 4.120 0.021 0.000 0.306 222 V C -0.874 175.249 176.094 0.048 0.000 1.045 222 V CA -0.174 62.141 62.300 0.025 0.000 0.905 222 V CB 2.176 34.045 31.823 0.076 0.000 0.997 222 V HN 0.767 nan 8.190 nan 0.000 0.436 223 V N 7.248 127.214 119.914 0.087 0.000 2.577 223 V HA 0.685 4.817 4.120 0.021 0.000 0.303 223 V C -0.213 175.919 176.094 0.065 0.000 1.042 223 V CA -0.762 61.590 62.300 0.087 0.000 0.872 223 V CB 1.681 33.583 31.823 0.130 0.000 0.998 223 V HN 1.036 nan 8.190 nan 0.000 0.423 224 R N 2.529 123.050 120.500 0.034 0.000 2.912 224 R HA 0.667 5.019 4.340 0.021 0.000 0.262 224 R C -0.211 176.094 176.300 0.008 0.000 1.057 224 R CA -0.852 55.259 56.100 0.018 0.000 0.981 224 R CB 0.905 31.203 30.300 -0.003 0.000 1.201 224 R HN 0.476 nan 8.270 nan 0.000 0.484 225 N N -0.907 117.794 118.700 0.002 0.000 2.741 225 N HA -0.176 4.577 4.740 0.021 0.000 0.251 225 N C -0.695 174.813 175.510 -0.004 0.000 1.112 225 N CA 0.768 53.815 53.050 -0.005 0.000 0.750 225 N CB -1.238 37.240 38.487 -0.014 0.000 1.119 225 N HN 0.571 nan 8.380 nan 0.000 0.561 226 L N 2.403 123.631 121.223 0.008 0.000 2.410 226 L HA 0.319 4.671 4.340 0.021 0.000 0.273 226 L C -1.484 175.390 176.870 0.005 0.000 1.152 226 L CA -1.001 53.845 54.840 0.011 0.000 0.855 226 L CB 0.232 42.309 42.059 0.030 0.000 1.129 226 L HN -0.003 nan 8.230 nan 0.000 0.463 227 P HA 0.154 nan 4.420 nan 0.000 0.272 227 P C -0.855 176.448 177.300 0.005 0.000 1.223 227 P CA -0.429 62.669 63.100 -0.002 0.000 0.784 227 P CB 0.219 31.914 31.700 -0.008 0.000 0.923 228 T N -2.655 111.901 114.554 0.004 0.000 2.868 228 T HA 0.453 4.816 4.350 0.021 0.000 0.292 228 T C 1.213 175.917 174.700 0.007 0.000 1.028 228 T CA 0.327 62.430 62.100 0.006 0.000 1.059 228 T CB 0.510 69.381 68.868 0.004 0.000 0.991 228 T HN 0.817 nan 8.240 nan 0.000 0.531 229 G N 0.359 109.164 108.800 0.008 0.000 2.232 229 G HA2 -0.189 3.783 3.960 0.021 0.000 0.226 229 G HA3 -0.189 3.783 3.960 0.021 0.000 0.226 229 G C -0.088 174.819 174.900 0.011 0.000 0.996 229 G CA -0.249 44.857 45.100 0.009 0.000 0.626 229 G HN 0.818 nan 8.290 nan 0.000 0.509 230 L N 1.821 123.052 121.223 0.014 0.000 2.513 230 L HA 0.526 4.878 4.340 0.021 0.000 0.272 230 L C 1.099 177.976 176.870 0.011 0.000 1.187 230 L CA 1.967 56.817 54.840 0.016 0.000 0.895 230 L CB 0.535 42.607 42.059 0.021 0.000 1.147 230 L HN 1.515 nan 8.230 nan 0.000 0.483 231 G N 3.061 111.866 108.800 0.008 0.000 2.453 231 G HA2 0.073 4.045 3.960 0.021 0.000 0.665 231 G HA3 0.073 4.045 3.960 0.021 0.000 0.665 231 G C -0.775 174.124 174.900 -0.002 0.000 1.411 231 G CA -0.872 44.228 45.100 0.000 0.000 0.889 231 G HN 0.346 nan 8.290 nan 0.000 0.651 232 E N 1.839 122.035 120.200 -0.007 0.000 3.588 232 E HA 0.263 4.626 4.350 0.021 0.000 0.213 232 E C -2.113 174.479 176.600 -0.015 0.000 1.168 232 E CA -1.357 55.040 56.400 -0.005 0.000 1.254 232 E CB 1.291 30.989 29.700 -0.002 0.000 1.302 232 E HN 0.485 nan 8.360 nan 0.000 0.429 233 P HA -0.161 nan 4.420 nan 0.000 0.271 233 P C 0.605 177.849 177.300 -0.093 0.000 1.197 233 P CA 0.218 63.286 63.100 -0.054 0.000 0.777 233 P CB 0.914 32.584 31.700 -0.050 0.000 0.827 234 C N -0.551 118.653 119.300 -0.160 0.000 5.877 234 C HA -0.248 4.225 4.460 0.021 0.000 0.328 234 C C 1.763 176.537 174.990 -0.359 0.000 2.430 234 C CA 0.551 59.364 59.018 -0.341 0.000 2.194 234 C CB -2.422 25.112 27.740 -0.344 0.000 3.236 234 C HN 0.566 nan 8.230 nan 0.000 0.266 235 F N 0.942 120.871 119.950 -0.035 0.000 2.622 235 F HA 0.246 4.779 4.527 0.010 0.000 0.288 235 F C 1.357 177.123 175.800 -0.057 0.000 1.120 235 F CA 1.367 59.341 58.000 -0.044 0.000 1.423 235 F CB -0.021 38.951 39.000 -0.045 0.000 1.127 235 F HN 0.322 nan 8.300 nan 0.000 0.588 236 D N 0.779 121.241 120.400 0.102 0.000 3.035 236 D HA 0.098 4.750 4.640 0.021 0.000 0.290 236 D C -0.116 176.182 176.300 -0.005 0.000 1.360 236 D CA 0.000 54.015 54.000 0.025 0.000 0.862 236 D CB 0.022 40.824 40.800 0.002 0.000 1.078 236 D HN 0.102 nan 8.370 nan 0.000 0.487 237 K N 0.593 120.989 120.400 -0.007 0.000 2.436 237 K HA -0.009 4.324 4.320 0.021 0.000 0.275 237 K C 1.335 177.920 176.600 -0.025 0.000 0.999 237 K CA -0.593 55.683 56.287 -0.019 0.000 0.980 237 K CB 1.345 33.833 32.500 -0.022 0.000 0.919 237 K HN -0.035 nan 8.250 nan 0.000 0.484 238 L N 3.864 125.076 121.223 -0.018 0.000 2.011 238 L HA -0.312 4.041 4.340 0.021 0.000 0.225 238 L C 2.386 179.230 176.870 -0.043 0.000 1.084 238 L CA 2.064 56.893 54.840 -0.018 0.000 0.791 238 L CB -0.656 41.404 42.059 0.002 0.000 0.898 238 L HN 0.842 nan 8.230 nan 0.000 0.440 239 E N -0.534 119.648 120.200 -0.030 0.000 2.267 239 E HA -0.209 4.153 4.350 0.021 0.000 0.197 239 E C 1.848 178.337 176.600 -0.184 0.000 0.998 239 E CA 1.360 57.731 56.400 -0.048 0.000 0.830 239 E CB -0.577 29.157 29.700 0.056 0.000 0.751 239 E HN 0.615 nan 8.360 nan 0.000 0.491 240 A N 0.938 123.687 122.820 -0.119 0.000 1.930 240 A HA 0.000 4.333 4.320 0.021 0.000 0.215 240 A C 2.190 179.695 177.584 -0.132 0.000 1.176 240 A CA 1.157 53.118 52.037 -0.128 0.000 0.632 240 A CB -0.193 18.778 19.000 -0.048 0.000 0.819 240 A HN 0.089 nan 8.150 nan 0.000 0.445 241 M N 0.035 119.576 119.600 -0.097 0.000 2.086 241 M HA -0.021 4.471 4.480 0.021 0.000 0.261 241 M C 2.077 178.343 176.300 -0.057 0.000 1.067 241 M CA 1.165 56.437 55.300 -0.047 0.000 1.116 241 M CB -1.569 31.011 32.600 -0.033 0.000 1.348 241 M HN 0.350 nan 8.290 nan 0.000 0.407 242 L N -0.569 120.534 121.223 -0.201 0.000 2.046 242 L HA -0.183 4.169 4.340 0.021 0.000 0.208 242 L C 2.584 179.016 176.870 -0.730 0.000 1.077 242 L CA 1.190 55.807 54.840 -0.372 0.000 0.747 242 L CB -0.890 40.923 42.059 -0.410 0.000 0.896 242 L HN 0.300 nan 8.230 nan 0.000 0.432 243 A N -0.983 121.193 122.820 -1.073 0.000 1.902 243 A HA -0.281 4.051 4.320 0.021 0.000 0.217 243 A C 2.286 179.607 177.584 -0.439 0.000 1.181 243 A CA 1.688 52.995 52.037 -1.217 0.000 0.623 243 A CB -0.934 17.498 19.000 -0.946 0.000 0.818 243 A HN 0.537 nan 8.150 nan 0.000 0.443 244 H N 0.113 119.008 119.070 -0.292 0.000 2.387 244 H HA -0.061 4.504 4.556 0.016 0.000 0.299 244 H C 2.175 177.469 175.328 -0.056 0.000 1.090 244 H CA 1.657 57.641 56.048 -0.106 0.000 1.332 244 H CB -0.154 29.596 29.762 -0.021 0.000 1.386 244 H HN 0.403 nan 8.280 nan 0.000 0.516 245 A N 1.142 123.933 122.820 -0.048 0.000 1.898 245 A HA -0.128 4.204 4.320 0.021 0.000 0.216 245 A C 2.464 179.932 177.584 -0.193 0.000 1.181 245 A CA 1.571 53.526 52.037 -0.136 0.000 0.620 245 A CB -0.368 18.594 19.000 -0.063 0.000 0.819 245 A HN 0.326 nan 8.150 nan 0.000 0.442 246 M N -1.070 118.434 119.600 -0.160 0.000 2.236 246 M HA 0.115 4.607 4.480 0.021 0.000 0.266 246 M C 1.988 178.236 176.300 -0.086 0.000 1.070 246 M CA 0.995 56.266 55.300 -0.049 0.000 1.137 246 M CB -1.320 31.336 32.600 0.093 0.000 1.378 246 M HN 0.329 nan 8.290 nan 0.000 0.426 247 L N 0.208 121.348 121.223 -0.138 0.000 2.291 247 L HA -0.113 4.240 4.340 0.021 0.000 0.214 247 L C 2.502 179.293 176.870 -0.133 0.000 1.120 247 L CA 1.085 55.851 54.840 -0.124 0.000 0.799 247 L CB -0.399 41.597 42.059 -0.105 0.000 0.925 247 L HN 0.383 nan 8.230 nan 0.000 0.446 248 S N -0.740 114.849 115.700 -0.185 0.000 2.481 248 S HA 0.025 4.507 4.470 0.021 0.000 0.231 248 S C 0.975 175.520 174.600 -0.092 0.000 0.996 248 S CA -0.131 57.969 58.200 -0.166 0.000 0.942 248 S CB -0.612 62.437 63.200 -0.251 0.000 0.768 248 S HN 0.238 nan 8.310 nan 0.000 0.520 249 I N 2.976 123.512 120.570 -0.057 0.000 2.648 249 I HA 0.185 4.367 4.170 0.021 0.000 0.284 249 I C -2.357 173.800 176.117 0.068 0.000 1.153 249 I CA -2.137 59.184 61.300 0.035 0.000 1.426 249 I CB 0.088 38.180 38.000 0.154 0.000 1.381 249 I HN 0.028 nan 8.210 nan 0.000 0.571 250 P HA 0.009 nan 4.420 nan 0.000 0.265 250 P C 0.385 177.785 177.300 0.167 0.000 1.193 250 P CA 0.637 63.786 63.100 0.081 0.000 0.765 250 P CB 0.877 32.611 31.700 0.058 0.000 0.823 251 A N 2.240 125.131 122.820 0.117 0.000 4.018 251 A HA -0.204 4.128 4.320 0.021 0.000 0.252 251 A C 0.870 178.509 177.584 0.091 0.000 0.872 251 A CA 1.192 53.326 52.037 0.161 0.000 1.417 251 A CB -2.891 16.274 19.000 0.274 0.000 1.002 251 A HN 0.676 nan 8.150 nan 0.000 0.777 252 S N 0.349 116.004 115.700 -0.075 0.000 2.533 252 S HA 0.534 5.017 4.470 0.021 0.000 0.282 252 S C 0.454 174.918 174.600 -0.228 0.000 1.304 252 S CA 0.317 58.233 58.200 -0.474 0.000 1.063 252 S CB 0.953 63.836 63.200 -0.529 0.000 0.881 252 S HN 0.382 nan 8.310 nan 0.000 0.493 253 K N 2.112 122.384 120.400 -0.214 0.000 2.478 253 K HA 0.381 4.714 4.320 0.021 0.000 0.205 253 K C 0.700 177.262 176.600 -0.064 0.000 1.033 253 K CA 0.166 56.391 56.287 -0.103 0.000 1.091 253 K CB 0.574 33.029 32.500 -0.074 0.000 0.844 253 K HN 0.918 nan 8.250 nan 0.000 0.507 254 G N 0.740 109.501 108.800 -0.064 0.000 2.323 254 G HA2 0.404 4.376 3.960 0.021 0.000 0.291 254 G HA3 0.404 4.376 3.960 0.021 0.000 0.291 254 G C -2.123 172.867 174.900 0.151 0.000 1.278 254 G CA -0.844 44.289 45.100 0.055 0.000 0.860 254 G HN 0.042 nan 8.290 nan 0.000 0.504 255 F N 0.672 120.649 119.950 0.045 0.000 2.669 255 F HA 0.622 5.159 4.527 0.017 0.000 0.315 255 F C -1.359 174.504 175.800 0.105 0.000 1.109 255 F CA -0.387 57.643 58.000 0.050 0.000 1.028 255 F CB 1.696 40.681 39.000 -0.025 0.000 1.287 255 F HN 0.917 nan 8.300 nan 0.000 0.452 256 E N 6.390 126.240 120.200 -0.583 0.000 2.383 256 E HA 0.651 5.014 4.350 0.021 0.000 0.275 256 E C -2.068 174.160 176.600 -0.620 0.000 0.918 256 E CA -1.062 55.101 56.400 -0.395 0.000 0.764 256 E CB 3.201 32.889 29.700 -0.020 0.000 1.252 256 E HN 0.759 nan 8.360 nan 0.000 0.449 257 I N 1.828 122.184 120.570 -0.356 0.000 2.608 257 I HA 0.555 4.738 4.170 0.021 0.000 0.295 257 I C 0.602 176.554 176.117 -0.275 0.000 1.049 257 I CA 0.291 61.420 61.300 -0.285 0.000 1.063 257 I CB 1.365 39.303 38.000 -0.102 0.000 1.248 257 I HN 0.991 nan 8.210 nan 0.000 0.424 258 G N 4.561 113.023 108.800 -0.563 0.000 2.561 258 G HA2 -0.393 3.580 3.960 0.021 0.000 0.289 258 G HA3 -0.393 3.580 3.960 0.021 0.000 0.289 258 G C 0.797 175.667 174.900 -0.050 0.000 1.169 258 G CA 0.652 45.431 45.100 -0.535 0.000 0.980 258 G HN 1.107 nan 8.290 nan 0.000 0.550 259 S N 1.139 116.843 115.700 0.007 0.000 2.423 259 S HA 0.287 4.769 4.470 0.021 0.000 0.231 259 S C 2.689 177.353 174.600 0.107 0.000 1.014 259 S CA 1.474 59.733 58.200 0.099 0.000 0.965 259 S CB -0.869 62.425 63.200 0.157 0.000 0.785 259 S HN 2.818 nan 8.310 nan 0.000 0.495 260 G N 1.628 110.438 108.800 0.017 0.000 2.614 260 G HA2 -0.345 3.627 3.960 0.021 0.000 0.303 260 G HA3 -0.345 3.627 3.960 0.021 0.000 0.303 260 G C 0.383 175.249 174.900 -0.056 0.000 1.270 260 G CA 0.555 45.625 45.100 -0.051 0.000 0.988 260 G HN 0.400 nan 8.290 nan 0.000 0.551 261 F N 2.006 121.976 119.950 0.034 0.000 2.128 261 F HA 0.015 4.549 4.527 0.011 0.000 0.295 261 F C 3.164 178.994 175.800 0.050 0.000 1.100 261 F CA 2.373 60.394 58.000 0.035 0.000 1.260 261 F CB -0.456 38.554 39.000 0.015 0.000 1.009 261 F HN 0.587 nan 8.300 nan 0.000 0.476 262 Q N -0.567 119.378 119.800 0.243 0.000 2.124 262 Q HA -0.091 4.262 4.340 0.021 0.000 0.202 262 Q C 2.246 178.347 176.000 0.169 0.000 0.977 262 Q CA 1.432 57.333 55.803 0.164 0.000 0.850 262 Q CB -1.137 27.673 28.738 0.119 0.000 0.901 262 Q HN 0.415 nan 8.270 nan 0.000 0.429 263 G N 0.860 109.792 108.800 0.220 0.000 2.776 263 G HA2 0.009 3.982 3.960 0.021 0.000 0.209 263 G HA3 0.009 3.982 3.960 0.021 0.000 0.209 263 G C 1.307 176.360 174.900 0.255 0.000 1.145 263 G CA 0.149 45.445 45.100 0.326 0.000 0.791 263 G HN 0.204 nan 8.290 nan 0.000 0.530 264 V N 1.465 121.466 119.914 0.145 0.000 2.548 264 V HA -0.154 3.978 4.120 0.021 0.000 0.249 264 V C 3.029 179.159 176.094 0.061 0.000 1.055 264 V CA 2.100 64.445 62.300 0.076 0.000 1.065 264 V CB -0.126 31.746 31.823 0.081 0.000 0.681 264 V HN 0.586 nan 8.190 nan 0.000 0.462 265 S N -0.853 114.891 115.700 0.072 0.000 2.522 265 S HA 0.068 4.550 4.470 0.021 0.000 0.227 265 S C 0.661 175.275 174.600 0.023 0.000 0.986 265 S CA 0.031 58.255 58.200 0.041 0.000 0.929 265 S CB -0.261 62.960 63.200 0.035 0.000 0.769 265 S HN 0.250 nan 8.310 nan 0.000 0.529 266 V N 3.776 123.715 119.914 0.041 0.000 2.481 266 V HA 0.433 4.565 4.120 0.021 0.000 0.286 266 V C -2.199 173.939 176.094 0.073 0.000 1.042 266 V CA -2.067 60.237 62.300 0.006 0.000 0.928 266 V CB 1.063 32.800 31.823 -0.142 0.000 0.986 266 V HN 0.248 nan 8.190 nan 0.000 0.462 267 P HA 0.193 nan 4.420 nan 0.000 0.272 267 P C 1.040 178.379 177.300 0.065 0.000 1.240 267 P CA -0.035 63.092 63.100 0.044 0.000 0.791 267 P CB 0.678 32.414 31.700 0.061 0.000 0.978 268 G N 0.835 109.636 108.800 0.001 0.000 2.514 268 G HA2 -0.305 3.668 3.960 0.021 0.000 0.217 268 G HA3 -0.305 3.668 3.960 0.021 0.000 0.217 268 G C 1.657 176.619 174.900 0.102 0.000 1.198 268 G CA 1.468 46.564 45.100 -0.007 0.000 0.780 268 G HN 0.604 nan 8.290 nan 0.000 0.565 269 S N 0.879 116.641 115.700 0.103 0.000 2.378 269 S HA -0.254 4.229 4.470 0.021 0.000 0.229 269 S C 2.118 176.837 174.600 0.198 0.000 1.052 269 S CA 2.051 60.333 58.200 0.137 0.000 1.084 269 S CB -0.494 62.780 63.200 0.124 0.000 0.950 269 S HN 0.452 nan 8.310 nan 0.000 0.440 270 K N -0.065 120.469 120.400 0.223 0.000 2.283 270 K HA -0.037 4.295 4.320 0.021 0.000 0.202 270 K C 2.134 178.859 176.600 0.207 0.000 1.048 270 K CA 1.265 57.669 56.287 0.194 0.000 0.948 270 K CB -0.217 32.322 32.500 0.064 0.000 0.742 270 K HN 0.528 nan 8.250 nan 0.000 0.458 271 H N 0.364 119.530 119.070 0.160 0.000 2.326 271 H HA 0.011 4.580 4.556 0.021 0.000 0.301 271 H C 1.345 176.692 175.328 0.032 0.000 1.081 271 H CA 1.483 57.614 56.048 0.138 0.000 1.334 271 H CB 0.193 30.019 29.762 0.106 0.000 1.385 271 H HN 0.188 nan 8.280 nan 0.000 0.504 272 N N 0.524 119.332 118.700 0.180 0.000 2.254 272 N HA -0.016 4.736 4.740 0.021 0.000 0.190 272 N C -0.419 175.138 175.510 0.079 0.000 1.107 272 N CA 0.127 53.235 53.050 0.096 0.000 0.869 272 N CB 0.481 39.020 38.487 0.086 0.000 0.983 272 N HN 0.274 nan 8.380 nan 0.000 0.487 273 D N 1.654 122.126 120.400 0.119 0.000 2.389 273 D HA 0.100 4.752 4.640 0.021 0.000 0.247 273 D C -1.302 175.040 176.300 0.070 0.000 1.128 273 D CA -1.524 52.558 54.000 0.136 0.000 0.884 273 D CB 1.404 42.339 40.800 0.225 0.000 1.194 273 D HN 0.015 nan 8.370 nan 0.000 0.441 274 P HA 0.006 nan 4.420 nan 0.000 0.226 274 P C -0.458 176.494 177.300 -0.580 0.000 1.153 274 P CA 0.738 63.670 63.100 -0.280 0.000 0.777 274 P CB 0.215 31.702 31.700 -0.355 0.000 0.794 275 F N -1.909 118.108 119.950 0.111 0.000 2.539 275 F HA 0.474 5.014 4.527 0.021 0.000 0.318 275 F C 0.073 175.995 175.800 0.204 0.000 1.135 275 F CA -1.162 56.912 58.000 0.124 0.000 0.915 275 F CB 1.334 40.381 39.000 0.078 0.000 1.176 275 F HN -0.231 nan 8.300 nan 0.000 0.440 287 K N 1.773 122.092 120.400 -0.135 0.000 2.572 287 K HA 0.313 4.645 4.320 0.021 0.000 0.273 287 K C 0.777 177.327 176.600 -0.083 0.000 0.990 287 K CA 1.041 57.280 56.287 -0.080 0.000 1.097 287 K CB -0.980 31.460 32.500 -0.100 0.000 0.819 287 K HN 1.003 nan 8.250 nan 0.000 0.482 288 T N -0.692 113.798 114.554 -0.106 0.000 2.944 288 T HA 0.341 4.703 4.350 0.021 0.000 0.284 288 T C 0.290 174.909 174.700 -0.135 0.000 1.010 288 T CA -0.814 61.217 62.100 -0.116 0.000 1.025 288 T CB 1.021 69.815 68.868 -0.123 0.000 1.079 288 T HN 0.616 nan 8.240 nan 0.000 0.516 289 N N 1.810 120.471 118.700 -0.065 0.000 2.418 289 N HA -0.012 4.741 4.740 0.021 0.000 0.277 289 N C 0.184 175.709 175.510 0.025 0.000 1.317 289 N CA 0.143 53.208 53.050 0.025 0.000 0.922 289 N CB -0.214 38.366 38.487 0.156 0.000 1.194 289 N HN 0.521 nan 8.380 nan 0.000 0.485 290 N N 0.782 119.420 118.700 -0.104 0.000 2.407 290 N HA -0.060 4.692 4.740 0.021 0.000 0.182 290 N C 1.397 176.856 175.510 -0.085 0.000 1.079 290 N CA 0.344 53.272 53.050 -0.204 0.000 0.882 290 N CB 0.106 38.291 38.487 -0.505 0.000 1.106 290 N HN 0.547 nan 8.380 nan 0.000 0.461 291 S N 0.035 115.702 115.700 -0.055 0.000 2.406 291 S HA 0.087 4.569 4.470 0.021 0.000 0.228 291 S C 1.543 176.060 174.600 -0.138 0.000 1.020 291 S CA 1.017 59.184 58.200 -0.054 0.000 0.965 291 S CB -0.234 62.951 63.200 -0.026 0.000 0.798 291 S HN 0.356 nan 8.310 nan 0.000 0.488 292 G N 0.595 109.264 108.800 -0.219 0.000 2.132 292 G HA2 0.195 4.167 3.960 0.021 0.000 0.228 292 G HA3 0.195 4.167 3.960 0.021 0.000 0.228 292 G C 0.984 175.802 174.900 -0.137 0.000 1.000 292 G CA 0.301 45.136 45.100 -0.441 0.000 0.693 292 G HN 1.818 nan 8.290 nan 0.000 0.515 293 G N -2.704 106.075 108.800 -0.034 0.000 2.143 293 G HA2 0.158 4.131 3.960 0.021 0.000 0.249 293 G HA3 0.158 4.131 3.960 0.021 0.000 0.249 293 G C 0.755 175.659 174.900 0.008 0.000 0.981 293 G CA 1.251 46.359 45.100 0.012 0.000 0.665 293 G HN 2.350 nan 8.290 nan 0.000 0.528 294 V N -3.550 116.360 119.914 -0.007 0.000 2.876 294 V HA 0.921 5.054 4.120 0.021 0.000 0.312 294 V C -0.572 175.518 176.094 -0.007 0.000 1.085 294 V CA -1.127 61.172 62.300 -0.002 0.000 0.945 294 V CB 2.030 33.855 31.823 0.002 0.000 1.017 294 V HN 0.330 nan 8.190 nan 0.000 0.428 295 Q N 1.918 121.715 119.800 -0.005 0.000 2.271 295 Q HA 0.610 4.963 4.340 0.021 0.000 0.268 295 Q C 0.544 176.538 176.000 -0.011 0.000 1.021 295 Q CA -0.379 55.419 55.803 -0.007 0.000 0.802 295 Q CB 1.937 30.672 28.738 -0.005 0.000 1.282 295 Q HN 1.807 nan 8.270 nan 0.000 0.431 296 G N 1.351 110.141 108.800 -0.016 0.000 2.203 296 G HA2 -0.244 3.729 3.960 0.021 0.000 0.263 296 G HA3 -0.244 3.729 3.960 0.021 0.000 0.263 296 G C 0.738 175.623 174.900 -0.024 0.000 1.012 296 G CA 0.671 45.757 45.100 -0.023 0.000 0.749 296 G HN 1.473 nan 8.290 nan 0.000 0.512 297 G N -1.155 107.634 108.800 -0.019 0.000 2.143 297 G HA2 -0.075 3.897 3.960 0.021 0.000 0.249 297 G HA3 -0.075 3.897 3.960 0.021 0.000 0.249 297 G C 0.425 175.318 174.900 -0.011 0.000 0.981 297 G CA 0.818 45.907 45.100 -0.017 0.000 0.665 297 G HN 2.329 nan 8.290 nan 0.000 0.528 298 I N -1.530 119.036 120.570 -0.007 0.000 2.647 298 I HA 0.761 4.943 4.170 0.021 0.000 0.295 298 I C 0.416 176.536 176.117 0.004 0.000 1.078 298 I CA -0.460 60.839 61.300 -0.001 0.000 1.048 298 I CB 2.092 40.091 38.000 -0.001 0.000 1.239 298 I HN 0.474 nan 8.210 nan 0.000 0.421 299 S N 3.634 119.341 115.700 0.010 0.000 2.593 299 S HA -0.055 4.428 4.470 0.021 0.000 0.300 299 S C 0.577 175.183 174.600 0.010 0.000 1.267 299 S CA 0.246 58.455 58.200 0.015 0.000 1.065 299 S CB 0.024 63.236 63.200 0.021 0.000 0.807 299 S HN 0.897 nan 8.310 nan 0.000 0.499 300 N N 2.319 121.025 118.700 0.010 0.000 2.214 300 N HA 0.260 5.012 4.740 0.021 0.000 0.214 300 N C 1.220 176.735 175.510 0.007 0.000 1.132 300 N CA 0.178 53.232 53.050 0.006 0.000 0.856 300 N CB -0.069 38.420 38.487 0.003 0.000 1.020 300 N HN 1.200 nan 8.380 nan 0.000 0.509 301 G N -0.366 108.441 108.800 0.011 0.000 2.241 301 G HA2 -0.303 3.670 3.960 0.021 0.000 0.244 301 G HA3 -0.303 3.670 3.960 0.021 0.000 0.244 301 G C -0.112 174.796 174.900 0.013 0.000 0.998 301 G CA 0.184 45.289 45.100 0.010 0.000 0.621 301 G HN 0.480 nan 8.290 nan 0.000 0.519 302 E N 0.851 121.061 120.200 0.016 0.000 2.369 302 E HA 0.353 4.715 4.350 0.021 0.000 0.255 302 E C 0.295 176.922 176.600 0.045 0.000 1.172 302 E CA -0.698 55.716 56.400 0.024 0.000 0.932 302 E CB 0.247 29.961 29.700 0.024 0.000 1.040 302 E HN 0.292 nan 8.360 nan 0.000 0.454 303 N N 0.867 119.604 118.700 0.061 0.000 2.441 303 N HA 0.066 4.818 4.740 0.021 0.000 0.251 303 N C -0.507 175.093 175.510 0.149 0.000 1.242 303 N CA 0.423 53.530 53.050 0.095 0.000 0.898 303 N CB 0.354 38.897 38.487 0.094 0.000 1.100 303 N HN 0.308 nan 8.380 nan 0.000 0.443 304 I N 2.444 123.103 120.570 0.149 0.000 2.359 304 I HA 0.266 4.449 4.170 0.021 0.000 0.294 304 I C -0.707 175.544 176.117 0.223 0.000 0.987 304 I CA -0.799 60.591 61.300 0.150 0.000 1.225 304 I CB 0.534 38.634 38.000 0.167 0.000 1.366 304 I HN 0.515 nan 8.210 nan 0.000 0.466 305 Y N 5.748 126.102 120.300 0.089 0.000 2.534 305 Y HA 0.773 5.337 4.550 0.023 0.000 0.345 305 Y C -1.265 174.657 175.900 0.036 0.000 1.031 305 Y CA -1.492 56.588 58.100 -0.032 0.000 1.022 305 Y CB 1.367 39.812 38.460 -0.027 0.000 1.292 305 Y HN 0.446 nan 8.280 nan 0.000 0.459 306 F N -0.811 119.127 119.950 -0.020 0.000 2.711 306 F HA 0.903 5.443 4.527 0.023 0.000 0.313 306 F C -1.359 174.340 175.800 -0.169 0.000 1.141 306 F CA -1.346 56.507 58.000 -0.245 0.000 0.941 306 F CB 1.645 40.380 39.000 -0.442 0.000 1.349 306 F HN 0.507 nan 8.300 nan 0.000 0.464 307 S N 0.441 116.106 115.700 -0.060 0.000 2.549 307 S HA 0.808 5.290 4.470 0.021 0.000 0.280 307 S C -1.641 172.969 174.600 0.018 0.000 1.109 307 S CA -0.738 57.437 58.200 -0.042 0.000 0.905 307 S CB 2.222 65.396 63.200 -0.044 0.000 1.081 307 S HN 0.636 nan 8.310 nan 0.000 0.477 308 V N 4.181 124.135 119.914 0.066 0.000 2.525 308 V HA 0.513 4.645 4.120 0.021 0.000 0.299 308 V C -2.413 173.635 176.094 -0.077 0.000 1.034 308 V CA -1.923 60.381 62.300 0.008 0.000 0.863 308 V CB 1.858 33.715 31.823 0.057 0.000 0.999 308 V HN 0.660 nan 8.190 nan 0.000 0.423 309 P HA 0.480 nan 4.420 nan 0.000 0.282 309 P C -1.315 175.801 177.300 -0.306 0.000 1.249 309 P CA -0.264 62.772 63.100 -0.105 0.000 0.806 309 P CB 1.021 32.670 31.700 -0.084 0.000 0.984 310 F N 1.276 121.230 119.950 0.007 0.000 2.520 310 F HA 0.401 4.944 4.527 0.026 0.000 0.322 310 F C 1.030 176.826 175.800 -0.006 0.000 1.103 310 F CA -0.773 57.230 58.000 0.005 0.000 0.926 310 F CB 2.323 41.327 39.000 0.007 0.000 1.154 310 F HN 0.214 nan 8.300 nan 0.000 0.453 311 K N 0.507 120.999 120.400 0.153 0.000 2.144 311 K HA 0.407 4.739 4.320 0.021 0.000 0.270 311 K C 0.460 177.117 176.600 0.095 0.000 1.005 311 K CA -0.310 56.028 56.287 0.085 0.000 0.932 311 K CB 1.525 34.048 32.500 0.040 0.000 1.021 311 K HN 0.642 nan 8.250 nan 0.000 0.462 312 S N 1.308 117.040 115.700 0.054 0.000 2.399 312 S HA -0.081 4.401 4.470 0.021 0.000 0.231 312 S C 1.013 175.663 174.600 0.083 0.000 1.022 312 S CA 0.802 59.032 58.200 0.050 0.000 0.983 312 S CB -0.883 62.320 63.200 0.005 0.000 0.803 312 S HN 0.566 nan 8.310 nan 0.000 0.480 338 H N -0.474 118.598 119.070 0.003 0.000 4.419 338 H HA 0.451 5.019 4.556 0.020 0.000 0.194 338 H C -0.213 175.114 175.328 -0.001 0.000 1.467 338 H CA 0.140 56.188 56.048 -0.000 0.000 1.118 338 H CB 0.749 30.513 29.762 0.004 0.000 1.182 338 H HN 0.568 nan 8.280 nan 0.000 0.527 339 D N -1.760 118.741 120.400 0.167 0.000 2.128 339 D HA 0.008 4.660 4.640 0.021 0.000 0.071 339 D C -1.556 174.774 176.300 0.049 0.000 1.462 339 D CA 0.064 54.108 54.000 0.073 0.000 1.109 339 D CB -0.662 40.162 40.800 0.041 0.000 2.816 339 D HN 0.270 nan 8.370 nan 0.000 0.199 340 P HA 0.299 nan 4.420 nan 0.000 0.255 340 P C 0.044 177.352 177.300 0.012 0.000 1.301 340 P CA 0.384 63.493 63.100 0.016 0.000 0.817 340 P CB -0.093 31.612 31.700 0.009 0.000 1.259 341 A N 0.171 122.996 122.820 0.008 0.000 2.324 341 A HA 0.109 4.442 4.320 0.021 0.000 0.240 341 A C 1.765 179.327 177.584 -0.035 0.000 1.347 341 A CA 0.054 52.087 52.037 -0.008 0.000 1.036 341 A CB -1.165 17.831 19.000 -0.006 0.000 0.917 341 A HN 0.143 nan 8.150 nan 0.000 0.519 342 V N -0.357 119.535 119.914 -0.037 0.000 2.270 342 V HA -0.182 3.950 4.120 0.021 0.000 0.245 342 V C 2.441 178.420 176.094 -0.191 0.000 1.043 342 V CA 3.155 65.405 62.300 -0.084 0.000 1.014 342 V CB -0.635 31.168 31.823 -0.033 0.000 0.645 342 V HN 0.632 nan 8.190 nan 0.000 0.447 343 T N 1.051 115.516 114.554 -0.149 0.000 2.674 343 T HA -0.079 4.284 4.350 0.021 0.000 0.265 343 T C -0.121 174.462 174.700 -0.195 0.000 1.039 343 T CA 2.132 64.105 62.100 -0.212 0.000 1.150 343 T CB -1.382 67.462 68.868 -0.039 0.000 0.864 343 T HN 0.496 nan 8.240 nan 0.000 0.427 344 P HA -0.014 nan 4.420 nan 0.000 0.219 344 P C 1.235 178.481 177.300 -0.089 0.000 1.146 344 P CA 1.033 64.093 63.100 -0.068 0.000 0.808 344 P CB -0.075 31.608 31.700 -0.029 0.000 0.779 345 R N -0.762 119.664 120.500 -0.122 0.000 2.240 345 R HA 0.204 4.556 4.340 0.021 0.000 0.203 345 R C 2.120 178.325 176.300 -0.158 0.000 1.011 345 R CA 0.774 56.806 56.100 -0.114 0.000 1.007 345 R CB -0.596 29.645 30.300 -0.099 0.000 0.911 345 R HN 0.113 nan 8.270 nan 0.000 0.468 346 A N 1.261 123.910 122.820 -0.286 0.000 2.067 346 A HA -0.114 4.219 4.320 0.021 0.000 0.219 346 A C 1.889 179.382 177.584 -0.151 0.000 1.158 346 A CA 0.882 52.709 52.037 -0.350 0.000 0.661 346 A CB -0.276 18.167 19.000 -0.928 0.000 0.801 346 A HN 0.100 nan 8.150 nan 0.000 0.452 347 I N 0.513 121.020 120.570 -0.104 0.000 2.087 347 I HA -0.212 3.970 4.170 0.021 0.000 0.240 347 I C -0.582 175.537 176.117 0.004 0.000 1.054 347 I CA 2.148 63.434 61.300 -0.024 0.000 1.311 347 I CB -0.868 37.131 38.000 -0.001 0.000 1.024 347 I HN 0.214 nan 8.210 nan 0.000 0.402 348 P HA -0.091 nan 4.420 nan 0.000 0.218 348 P C 1.975 179.284 177.300 0.014 0.000 1.149 348 P CA 1.482 64.587 63.100 0.007 0.000 0.817 348 P CB -0.074 31.624 31.700 -0.004 0.000 0.785 349 I N -1.282 119.290 120.570 0.004 0.000 2.252 349 I HA -0.171 4.011 4.170 0.021 0.000 0.245 349 I C 2.140 178.293 176.117 0.060 0.000 1.102 349 I CA 1.197 62.508 61.300 0.017 0.000 1.385 349 I CB -0.930 37.075 38.000 0.008 0.000 1.064 349 I HN -0.187 nan 8.210 nan 0.000 0.414 350 V N 1.075 121.051 119.914 0.102 0.000 2.407 350 V HA -0.258 3.875 4.120 0.021 0.000 0.248 350 V C 2.348 178.539 176.094 0.162 0.000 1.055 350 V CA 1.899 64.307 62.300 0.180 0.000 1.049 350 V CB -0.741 31.218 31.823 0.227 0.000 0.662 350 V HN 0.454 nan 8.190 nan 0.000 0.455 351 E N 0.328 120.592 120.200 0.106 0.000 2.072 351 E HA -0.107 4.256 4.350 0.021 0.000 0.190 351 E C 2.375 179.022 176.600 0.079 0.000 0.982 351 E CA 1.114 57.573 56.400 0.098 0.000 0.803 351 E CB -0.344 29.396 29.700 0.068 0.000 0.755 351 E HN 0.590 nan 8.360 nan 0.000 0.453 352 A N 1.618 124.470 122.820 0.053 0.000 1.865 352 A HA -0.215 4.118 4.320 0.021 0.000 0.217 352 A C 2.202 179.794 177.584 0.014 0.000 1.191 352 A CA 1.471 53.527 52.037 0.031 0.000 0.623 352 A CB -0.369 18.640 19.000 0.014 0.000 0.826 352 A HN 0.116 nan 8.150 nan 0.000 0.444 353 M N -0.500 119.095 119.600 -0.008 0.000 2.117 353 M HA -0.102 4.390 4.480 0.021 0.000 0.262 353 M C 2.218 178.525 176.300 0.012 0.000 1.065 353 M CA 2.003 57.259 55.300 -0.074 0.000 1.114 353 M CB -1.958 30.581 32.600 -0.103 0.000 1.361 353 M HN 0.459 nan 8.290 nan 0.000 0.408 354 T N 1.356 115.965 114.554 0.091 0.000 2.720 354 T HA -0.117 4.246 4.350 0.021 0.000 0.268 354 T C 1.907 176.662 174.700 0.092 0.000 1.037 354 T CA 1.713 63.897 62.100 0.139 0.000 1.144 354 T CB -0.344 68.679 68.868 0.258 0.000 0.864 354 T HN 0.500 nan 8.240 nan 0.000 0.444 355 A N 1.111 123.969 122.820 0.063 0.000 1.902 355 A HA 0.014 4.346 4.320 0.021 0.000 0.217 355 A C 2.307 179.872 177.584 -0.031 0.000 1.181 355 A CA 1.211 53.260 52.037 0.021 0.000 0.623 355 A CB -0.779 18.232 19.000 0.018 0.000 0.818 355 A HN 0.481 nan 8.150 nan 0.000 0.443 356 L N -0.650 120.580 121.223 0.012 0.000 2.027 356 L HA -0.138 4.215 4.340 0.021 0.000 0.206 356 L C 2.506 179.453 176.870 0.128 0.000 1.074 356 L CA 1.043 55.914 54.840 0.052 0.000 0.745 356 L CB -0.650 41.543 42.059 0.223 0.000 0.898 356 L HN 0.225 nan 8.230 nan 0.000 0.433 357 V N 0.115 120.157 119.914 0.212 0.000 2.407 357 V HA -0.275 3.857 4.120 0.021 0.000 0.248 357 V C 2.357 178.491 176.094 0.068 0.000 1.055 357 V CA 1.605 64.021 62.300 0.193 0.000 1.049 357 V CB -0.349 31.575 31.823 0.167 0.000 0.662 357 V HN 0.346 nan 8.190 nan 0.000 0.455 358 L N -0.302 120.946 121.223 0.041 0.000 2.095 358 L HA -0.043 4.310 4.340 0.021 0.000 0.204 358 L C 2.698 179.572 176.870 0.006 0.000 1.080 358 L CA 1.303 56.160 54.840 0.028 0.000 0.759 358 L CB -0.689 41.395 42.059 0.041 0.000 0.914 358 L HN 0.345 nan 8.230 nan 0.000 0.439 359 A N -0.228 122.545 122.820 -0.078 0.000 1.898 359 A HA -0.265 4.067 4.320 0.021 0.000 0.216 359 A C 1.942 179.479 177.584 -0.079 0.000 1.181 359 A CA 1.972 53.943 52.037 -0.109 0.000 0.620 359 A CB -0.552 18.105 19.000 -0.571 0.000 0.819 359 A HN 0.377 nan 8.150 nan 0.000 0.442 360 D N 0.011 120.359 120.400 -0.086 0.000 2.123 360 D HA -0.075 4.577 4.640 0.021 0.000 0.196 360 D C 2.024 178.345 176.300 0.035 0.000 0.992 360 D CA 1.683 55.703 54.000 0.033 0.000 0.833 360 D CB -0.212 40.604 40.800 0.027 0.000 0.954 360 D HN 0.338 nan 8.370 nan 0.000 0.455 361 A N -0.284 122.552 122.820 0.026 0.000 2.014 361 A HA -0.035 4.297 4.320 0.021 0.000 0.218 361 A C 2.070 179.682 177.584 0.047 0.000 1.163 361 A CA 0.835 52.889 52.037 0.027 0.000 0.652 361 A CB -0.555 18.457 19.000 0.022 0.000 0.808 361 A HN 0.346 nan 8.150 nan 0.000 0.449 362 L N -0.081 121.187 121.223 0.076 0.000 2.027 362 L HA -0.056 4.296 4.340 0.021 0.000 0.206 362 L C 2.269 179.210 176.870 0.118 0.000 1.074 362 L CA 1.532 56.434 54.840 0.104 0.000 0.745 362 L CB -0.608 41.554 42.059 0.171 0.000 0.898 362 L HN 0.393 nan 8.230 nan 0.000 0.433 363 L N -0.654 120.654 121.223 0.141 0.000 1.971 363 L HA -0.301 4.051 4.340 0.021 0.000 0.215 363 L C 2.532 179.439 176.870 0.061 0.000 1.072 363 L CA 2.048 56.951 54.840 0.106 0.000 0.758 363 L CB -0.690 41.419 42.059 0.084 0.000 0.889 363 L HN 0.291 nan 8.230 nan 0.000 0.433 364 I N -0.773 119.825 120.570 0.046 0.000 2.423 364 I HA -0.287 3.896 4.170 0.021 0.000 0.254 364 I C 2.691 178.827 176.117 0.031 0.000 1.151 364 I CA 1.051 62.369 61.300 0.031 0.000 1.421 364 I CB -0.456 37.555 38.000 0.018 0.000 1.079 364 I HN 0.489 nan 8.210 nan 0.000 0.431 365 Q N 1.986 121.805 119.800 0.032 0.000 2.062 365 Q HA -0.195 4.157 4.340 0.021 0.000 0.196 365 Q C 2.159 178.163 176.000 0.007 0.000 0.967 365 Q CA 1.409 57.226 55.803 0.024 0.000 0.832 365 Q CB 0.026 28.779 28.738 0.024 0.000 0.899 365 Q HN 0.401 nan 8.270 nan 0.000 0.442 366 K N 0.159 120.564 120.400 0.008 0.000 2.113 366 K HA -0.153 4.179 4.320 0.021 0.000 0.208 366 K C 1.975 178.531 176.600 -0.073 0.000 1.047 366 K CA 1.417 57.690 56.287 -0.024 0.000 0.928 366 K CB -0.216 32.294 32.500 0.017 0.000 0.716 366 K HN 0.252 nan 8.250 nan 0.000 0.446 367 A N 1.014 123.819 122.820 -0.025 0.000 1.940 367 A HA -0.154 4.178 4.320 0.021 0.000 0.219 367 A C 1.877 179.467 177.584 0.008 0.000 1.176 367 A CA 1.411 53.441 52.037 -0.012 0.000 0.631 367 A CB -0.289 18.733 19.000 0.037 0.000 0.814 367 A HN 0.241 nan 8.150 nan 0.000 0.446 368 R N -0.290 120.235 120.500 0.041 0.000 2.290 368 R HA 0.072 4.425 4.340 0.021 0.000 0.197 368 R C -0.505 175.869 176.300 0.124 0.000 0.913 368 R CA -0.129 56.080 56.100 0.182 0.000 1.040 368 R CB -0.164 30.221 30.300 0.142 0.000 0.992 368 R HN 0.416 nan 8.270 nan 0.000 0.500 369 D N 0.982 121.319 120.400 -0.105 0.000 2.451 369 D HA 0.029 4.681 4.640 0.021 0.000 0.254 369 D C -0.524 175.521 176.300 -0.425 0.000 1.204 369 D CA 0.993 54.904 54.000 -0.148 0.000 0.896 369 D CB 0.199 40.916 40.800 -0.138 0.000 1.136 369 D HN -0.156 nan 8.370 nan 0.000 0.499 370 F N 0.000 119.955 119.950 0.009 0.000 2.286 370 F HA 0.000 4.539 4.527 0.020 0.000 0.279 370 F CA 0.000 58.004 58.000 0.007 0.000 1.383 370 F CB 0.000 39.003 39.000 0.006 0.000 1.145 370 F HN 0.000 nan 8.300 nan 0.000 0.574