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 3nbz_1_E DATA FIRST_RESID 3 DATA SEQUENCE PLQLPPLERL TLSQDLNSTA APHPRLSQYK SKYSSLEQSE RRRRLLELQK DATA SEQUENCE SKRLDYVNHA RRLAEDDWTG MXXXXXXXXX XXXXXXXTVK KLPKHYANQL DATA SEQUENCE MLSEWLIDVP SDLGQEWIVV VCPVGKRALI VASRGSTSAY TKSGYCVNRF DATA SEQUENCE SSLLPGGNRR NSTAKDYTIL DCIYNEVNQT YYVLDVMCWR GHPFYDCQTD DATA SEQUENCE FRFYWMHSKL PEEEGLGEKT KLNPFKFVGL KNFPCTPESL CDVLSMDFPF DATA SEQUENCE EVDGLLFYHK QTHYSPGSTP LVGWLRPYMV SDVLGVAVPA GPLTTXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXSSHSPD DATA SEQUENCE HPGCLMEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.303 177.300 0.005 0.000 1.155 3 P CA 0.000 63.103 63.100 0.005 0.000 0.800 3 P CB 0.000 31.703 31.700 0.005 0.000 0.726 4 L N -1.467 119.760 121.223 0.006 0.000 2.627 4 L HA 0.288 4.628 4.340 0.000 0.000 0.253 4 L C 0.639 177.514 176.870 0.008 0.000 1.042 4 L CA 0.038 54.882 54.840 0.007 0.000 1.110 4 L CB -0.156 41.907 42.059 0.007 0.000 2.151 4 L HN 0.680 nan 8.230 nan 0.000 0.539 5 Q N 1.922 121.728 119.800 0.009 0.000 2.434 5 Q HA -0.193 4.147 4.340 0.000 0.000 0.299 5 Q C -0.621 175.386 176.000 0.012 0.000 1.286 5 Q CA 0.060 55.869 55.803 0.011 0.000 0.872 5 Q CB -0.914 27.829 28.738 0.010 0.000 1.193 5 Q HN 0.389 nan 8.270 nan 0.000 0.466 6 L N 0.702 121.932 121.223 0.012 0.000 2.464 6 L HA 0.368 4.708 4.340 0.000 0.000 0.264 6 L C -1.379 175.501 176.870 0.017 0.000 1.199 6 L CA -1.590 53.258 54.840 0.013 0.000 0.818 6 L CB -0.304 41.763 42.059 0.012 0.000 1.102 6 L HN 0.215 nan 8.230 nan 0.000 0.473 7 P HA 0.180 nan 4.420 nan 0.000 0.275 7 P C -2.359 174.957 177.300 0.026 0.000 1.227 7 P CA -1.085 62.028 63.100 0.022 0.000 0.781 7 P CB -0.053 31.659 31.700 0.020 0.000 0.906 8 P HA 0.116 nan 4.420 nan 0.000 0.237 8 P C 0.457 177.783 177.300 0.044 0.000 1.788 8 P CA -0.052 63.074 63.100 0.043 0.000 1.061 8 P CB 0.003 31.742 31.700 0.066 0.000 1.967 9 L N 1.550 122.792 121.223 0.032 0.000 2.362 9 L HA -0.152 4.188 4.340 0.000 0.000 0.219 9 L C 1.610 178.499 176.870 0.031 0.000 1.134 9 L CA 1.400 56.258 54.840 0.030 0.000 0.807 9 L CB -0.134 41.939 42.059 0.023 0.000 0.927 9 L HN 0.040 nan 8.230 nan 0.000 0.447 10 E N -0.143 120.073 120.200 0.026 0.000 2.338 10 E HA -0.214 4.136 4.350 0.000 0.000 0.197 10 E C 1.927 178.539 176.600 0.021 0.000 1.007 10 E CA 0.933 57.342 56.400 0.015 0.000 0.849 10 E CB -0.259 29.438 29.700 -0.005 0.000 0.774 10 E HN 0.576 nan 8.360 nan 0.000 0.506 11 R N 0.715 121.247 120.500 0.054 0.000 2.240 11 R HA 0.048 4.388 4.340 0.000 0.000 0.203 11 R C 0.489 176.843 176.300 0.090 0.000 1.011 11 R CA -0.145 56.019 56.100 0.106 0.000 1.007 11 R CB -0.378 30.035 30.300 0.187 0.000 0.911 11 R HN 0.106 nan 8.270 nan 0.000 0.468 12 L N 3.302 124.561 121.223 0.060 0.000 2.698 12 L HA 0.060 4.401 4.340 0.000 0.000 0.272 12 L C -1.166 175.732 176.870 0.047 0.000 1.154 12 L CA 1.161 56.030 54.840 0.048 0.000 0.964 12 L CB 0.237 42.317 42.059 0.036 0.000 1.272 12 L HN 0.221 nan 8.230 nan 0.000 0.483 13 T N 5.630 120.214 114.554 0.050 0.000 2.906 13 T HA 0.533 4.883 4.350 0.000 0.000 0.295 13 T C 0.840 175.562 174.700 0.036 0.000 1.061 13 T CA -0.539 61.589 62.100 0.046 0.000 1.000 13 T CB 1.672 70.577 68.868 0.060 0.000 1.103 13 T HN 0.458 nan 8.240 nan 0.000 0.486 14 L N 0.336 121.577 121.223 0.030 0.000 2.878 14 L HA 0.181 4.521 4.340 0.000 0.000 0.253 14 L C 2.041 178.923 176.870 0.021 0.000 1.135 14 L CA -0.106 54.747 54.840 0.022 0.000 0.943 14 L CB 0.195 42.264 42.059 0.017 0.000 1.307 14 L HN 0.682 nan 8.230 nan 0.000 0.545 15 S N -0.901 114.814 115.700 0.025 0.000 2.502 15 S HA -0.070 4.400 4.470 0.000 0.000 0.228 15 S C 1.367 175.981 174.600 0.024 0.000 1.061 15 S CA 0.353 58.566 58.200 0.022 0.000 0.935 15 S CB 0.151 63.363 63.200 0.021 0.000 0.809 15 S HN 0.388 nan 8.310 nan 0.000 0.510 16 Q N 0.637 120.456 119.800 0.033 0.000 2.264 16 Q HA -0.230 4.110 4.340 0.000 0.000 0.207 16 Q C -1.368 174.651 176.000 0.031 0.000 0.702 16 Q CA 1.222 57.047 55.803 0.035 0.000 1.411 16 Q CB -1.736 27.018 28.738 0.027 0.000 1.717 16 Q HN 0.502 nan 8.270 nan 0.000 0.683 17 D N 1.334 121.751 120.400 0.027 0.000 2.487 17 D HA 0.106 4.746 4.640 0.000 0.000 0.243 17 D C 0.304 176.626 176.300 0.037 0.000 1.154 17 D CA 0.506 54.521 54.000 0.025 0.000 0.876 17 D CB 0.331 41.141 40.800 0.016 0.000 1.161 17 D HN 0.305 nan 8.370 nan 0.000 0.478 18 L N 2.852 124.098 121.223 0.039 0.000 2.349 18 L HA 0.080 4.420 4.340 0.000 0.000 0.275 18 L C 0.696 177.609 176.870 0.072 0.000 1.115 18 L CA -0.444 54.428 54.840 0.052 0.000 0.820 18 L CB 0.159 42.246 42.059 0.047 0.000 1.135 18 L HN 0.455 nan 8.230 nan 0.000 0.445 19 N N 0.556 119.316 118.700 0.100 0.000 2.727 19 N HA -0.210 4.530 4.740 0.000 0.000 0.249 19 N C -0.038 175.597 175.510 0.208 0.000 1.048 19 N CA 0.717 53.875 53.050 0.179 0.000 0.714 19 N CB -1.101 37.497 38.487 0.185 0.000 0.959 19 N HN 0.594 nan 8.380 nan 0.000 0.544 20 S N -0.182 115.598 115.700 0.133 0.000 2.593 20 S HA 0.048 4.518 4.470 0.000 0.000 0.300 20 S C 1.652 176.305 174.600 0.089 0.000 1.267 20 S CA 0.460 58.700 58.200 0.067 0.000 1.065 20 S CB 0.394 63.627 63.200 0.056 0.000 0.807 20 S HN 0.435 nan 8.310 nan 0.000 0.499 21 T N 2.807 117.260 114.554 -0.168 0.000 3.160 21 T HA 0.155 4.505 4.350 0.000 0.000 0.257 21 T C 1.601 176.246 174.700 -0.092 0.000 1.147 21 T CA 0.476 62.355 62.100 -0.369 0.000 1.064 21 T CB -0.207 68.161 68.868 -0.833 0.000 0.949 21 T HN 0.655 nan 8.240 nan 0.000 0.526 22 A N 0.888 123.694 122.820 -0.023 0.000 2.119 22 A HA 0.628 4.948 4.320 0.000 0.000 0.217 22 A C 1.419 179.060 177.584 0.095 0.000 1.153 22 A CA 0.602 52.647 52.037 0.014 0.000 0.692 22 A CB -0.512 18.490 19.000 0.004 0.000 0.799 22 A HN 0.784 nan 8.150 nan 0.000 0.458 23 A N -0.807 122.121 122.820 0.180 0.000 2.346 23 A HA 0.737 5.058 4.320 0.000 0.000 0.313 23 A C -2.804 175.012 177.584 0.387 0.000 1.140 23 A CA -2.007 50.160 52.037 0.216 0.000 0.826 23 A CB 0.432 19.526 19.000 0.157 0.000 1.332 23 A HN 0.087 nan 8.150 nan 0.000 0.457 24 P HA 0.040 nan 4.420 nan 0.000 0.273 24 P C -0.350 176.878 177.300 -0.121 0.000 1.258 24 P CA -0.036 63.172 63.100 0.180 0.000 0.802 24 P CB 0.152 31.896 31.700 0.073 0.000 1.040 25 H N 1.294 119.881 119.070 -0.805 0.000 2.972 25 H HA 0.001 4.557 4.556 0.000 0.000 0.343 25 H C -1.469 173.569 175.328 -0.483 0.000 1.054 25 H CA -1.233 54.095 56.048 -1.200 0.000 1.412 25 H CB -0.043 29.119 29.762 -0.999 0.000 1.385 25 H HN 0.183 nan 8.280 nan 0.000 0.600 26 P HA -0.068 nan 4.420 nan 0.000 0.242 26 P C 0.676 177.970 177.300 -0.011 0.000 1.198 26 P CA 1.018 64.136 63.100 0.030 0.000 0.756 26 P CB 0.019 31.755 31.700 0.059 0.000 0.911 27 R N -1.666 118.793 120.500 -0.069 0.000 2.316 27 R HA 0.221 4.561 4.340 0.000 0.000 0.201 27 R C 1.703 177.983 176.300 -0.033 0.000 0.888 27 R CA -0.050 56.035 56.100 -0.025 0.000 1.041 27 R CB -0.939 29.336 30.300 -0.041 0.000 1.115 27 R HN 0.108 nan 8.270 nan 0.000 0.559 28 L N 1.005 122.180 121.223 -0.079 0.000 2.191 28 L HA -0.058 4.282 4.340 0.000 0.000 0.212 28 L C 2.416 179.271 176.870 -0.025 0.000 1.103 28 L CA 1.522 56.331 54.840 -0.052 0.000 0.769 28 L CB -0.211 41.821 42.059 -0.045 0.000 0.908 28 L HN 0.338 nan 8.230 nan 0.000 0.438 29 S N -1.981 113.709 115.700 -0.018 0.000 2.517 29 S HA 0.101 4.571 4.470 0.000 0.000 0.228 29 S C 0.620 175.215 174.600 -0.009 0.000 1.060 29 S CA 0.111 58.303 58.200 -0.013 0.000 0.937 29 S CB 0.406 63.597 63.200 -0.014 0.000 0.840 29 S HN 0.225 nan 8.310 nan 0.000 0.546 30 Q N 0.234 120.032 119.800 -0.004 0.000 2.309 30 Q HA 0.260 4.600 4.340 0.000 0.000 0.254 30 Q C -1.014 175.013 176.000 0.045 0.000 0.938 30 Q CA -0.426 55.382 55.803 0.009 0.000 0.789 30 Q CB 1.205 29.922 28.738 -0.035 0.000 1.313 30 Q HN 0.444 nan 8.270 nan 0.000 0.438 31 Y N 3.560 123.824 120.300 -0.061 0.000 2.181 31 Y HA -0.211 4.339 4.550 0.000 0.000 0.288 31 Y C 1.976 177.850 175.900 -0.043 0.000 1.146 31 Y CA 2.045 60.108 58.100 -0.062 0.000 1.164 31 Y CB 0.457 38.881 38.460 -0.061 0.000 0.982 31 Y HN 0.443 nan 8.280 nan 0.000 0.515 32 K N 0.617 121.030 120.400 0.020 0.000 2.439 32 K HA -0.003 4.317 4.320 0.000 0.000 0.197 32 K C 0.574 177.135 176.600 -0.064 0.000 1.041 32 K CA 1.125 57.387 56.287 -0.041 0.000 0.970 32 K CB -0.214 32.296 32.500 0.017 0.000 0.773 32 K HN 0.418 nan 8.250 nan 0.000 0.479 33 S N -0.837 114.824 115.700 -0.065 0.000 3.872 33 S HA -0.138 4.332 4.470 0.000 0.000 0.637 33 S C -0.760 173.751 174.600 -0.149 0.000 1.919 33 S CA 0.529 58.678 58.200 -0.086 0.000 2.119 33 S CB -0.508 62.644 63.200 -0.080 0.000 0.330 33 S HN 0.440 nan 8.310 nan 0.000 1.761 34 K N -0.659 119.631 120.400 -0.184 0.000 2.307 34 K HA 0.481 4.801 4.320 0.000 0.000 0.239 34 K C 0.330 176.756 176.600 -0.291 0.000 1.083 34 K CA -0.611 55.438 56.287 -0.396 0.000 0.913 34 K CB 0.026 32.342 32.500 -0.307 0.000 1.322 34 K HN 0.573 nan 8.250 nan 0.000 0.514 35 Y N 0.474 120.783 120.300 0.015 0.000 2.395 35 Y HA -0.000 4.550 4.550 0.000 0.000 0.293 35 Y C 1.416 177.325 175.900 0.014 0.000 1.123 35 Y CA 0.528 58.635 58.100 0.012 0.000 1.227 35 Y CB 0.058 38.524 38.460 0.011 0.000 1.012 35 Y HN 0.267 nan 8.280 nan 0.000 0.552 36 S N -0.477 115.293 115.700 0.117 0.000 2.484 36 S HA 0.351 4.821 4.470 0.000 0.000 0.242 36 S C 0.015 174.647 174.600 0.054 0.000 1.158 36 S CA -0.296 57.954 58.200 0.083 0.000 1.162 36 S CB 0.077 63.324 63.200 0.079 0.000 0.850 36 S HN 0.039 nan 8.310 nan 0.000 0.477 37 S N 0.966 116.689 115.700 0.038 0.000 2.569 37 S HA 0.705 5.175 4.470 0.000 0.000 0.280 37 S C -0.779 173.833 174.600 0.021 0.000 1.111 37 S CA -0.602 57.618 58.200 0.033 0.000 0.887 37 S CB 1.805 65.016 63.200 0.019 0.000 1.095 37 S HN 0.351 nan 8.310 nan 0.000 0.476 38 L N 0.741 121.978 121.223 0.023 0.000 2.183 38 L HA 0.620 4.960 4.340 0.000 0.000 0.253 38 L C 0.291 177.150 176.870 -0.019 0.000 1.048 38 L CA -0.452 54.392 54.840 0.007 0.000 0.890 38 L CB 1.991 44.063 42.059 0.022 0.000 1.476 38 L HN 0.831 nan 8.230 nan 0.000 0.455 39 E N -0.873 119.308 120.200 -0.032 0.000 2.673 39 E HA 0.076 4.426 4.350 0.000 0.000 0.215 39 E C -0.592 175.987 176.600 -0.034 0.000 0.935 39 E CA -0.016 56.349 56.400 -0.059 0.000 1.341 39 E CB 0.997 30.617 29.700 -0.132 0.000 1.277 39 E HN 0.312 nan 8.360 nan 0.000 0.667 40 Q N 0.842 120.633 119.800 -0.015 0.000 2.571 40 Q HA 0.327 4.667 4.340 0.000 0.000 0.243 40 Q C -0.039 175.969 176.000 0.013 0.000 1.055 40 Q CA -0.068 55.733 55.803 -0.003 0.000 0.815 40 Q CB 1.541 30.278 28.738 -0.002 0.000 1.151 40 Q HN 0.064 nan 8.270 nan 0.000 0.519 41 S N 1.104 116.815 115.700 0.019 0.000 2.414 41 S HA -0.101 4.369 4.470 0.000 0.000 0.227 41 S C 1.503 176.132 174.600 0.049 0.000 1.022 41 S CA 0.300 58.523 58.200 0.039 0.000 0.958 41 S CB 0.292 63.519 63.200 0.045 0.000 0.797 41 S HN 0.605 nan 8.310 nan 0.000 0.493 42 E N 1.950 122.174 120.200 0.041 0.000 2.086 42 E HA -0.266 4.084 4.350 0.000 0.000 0.200 42 E C 2.069 178.695 176.600 0.044 0.000 1.012 42 E CA 1.270 57.701 56.400 0.053 0.000 0.812 42 E CB -0.053 29.670 29.700 0.039 0.000 0.743 42 E HN 0.459 nan 8.360 nan 0.000 0.453 43 R N -0.234 120.283 120.500 0.028 0.000 2.064 43 R HA -0.068 4.272 4.340 0.000 0.000 0.228 43 R C 2.699 179.007 176.300 0.014 0.000 1.144 43 R CA 1.620 57.731 56.100 0.019 0.000 0.932 43 R CB -0.400 29.909 30.300 0.014 0.000 0.833 43 R HN 0.152 nan 8.270 nan 0.000 0.429 44 R N 0.631 121.140 120.500 0.016 0.000 2.139 44 R HA -0.121 4.219 4.340 0.000 0.000 0.243 44 R C 2.357 178.657 176.300 0.001 0.000 1.145 44 R CA 1.241 57.347 56.100 0.009 0.000 0.976 44 R CB -0.342 29.967 30.300 0.016 0.000 0.866 44 R HN 0.265 nan 8.270 nan 0.000 0.449 45 R N 0.378 120.887 120.500 0.014 0.000 2.096 45 R HA -0.166 4.174 4.340 0.000 0.000 0.240 45 R C 2.418 178.679 176.300 -0.065 0.000 1.139 45 R CA 1.525 57.618 56.100 -0.011 0.000 0.952 45 R CB -0.396 29.932 30.300 0.048 0.000 0.854 45 R HN 0.240 nan 8.270 nan 0.000 0.436 46 R N 0.799 121.277 120.500 -0.037 0.000 2.070 46 R HA -0.158 4.182 4.340 0.000 0.000 0.233 46 R C 2.322 178.593 176.300 -0.048 0.000 1.137 46 R CA 1.436 57.509 56.100 -0.045 0.000 0.945 46 R CB -0.362 29.931 30.300 -0.012 0.000 0.845 46 R HN 0.118 nan 8.270 nan 0.000 0.430 47 L N 1.333 122.538 121.223 -0.031 0.000 2.046 47 L HA -0.120 4.220 4.340 0.000 0.000 0.208 47 L C 2.129 178.974 176.870 -0.041 0.000 1.077 47 L CA 1.503 56.326 54.840 -0.029 0.000 0.747 47 L CB -0.490 41.559 42.059 -0.017 0.000 0.896 47 L HN 0.259 nan 8.230 nan 0.000 0.432 48 L N -0.240 120.955 121.223 -0.047 0.000 2.013 48 L HA -0.247 4.093 4.340 0.000 0.000 0.212 48 L C 2.538 179.358 176.870 -0.084 0.000 1.073 48 L CA 2.081 56.889 54.840 -0.053 0.000 0.753 48 L CB -0.582 41.449 42.059 -0.048 0.000 0.890 48 L HN 0.523 nan 8.230 nan 0.000 0.432 49 E N -0.558 119.575 120.200 -0.112 0.000 2.442 49 E HA -0.150 4.201 4.350 0.000 0.000 0.195 49 E C 1.786 178.317 176.600 -0.114 0.000 1.030 49 E CA 0.187 56.500 56.400 -0.146 0.000 0.869 49 E CB -0.078 29.518 29.700 -0.172 0.000 0.857 49 E HN 0.285 nan 8.360 nan 0.000 0.505 50 L N 0.955 122.131 121.223 -0.078 0.000 2.645 50 L HA 0.106 4.446 4.340 0.000 0.000 0.235 50 L C 1.490 178.331 176.870 -0.048 0.000 1.150 50 L CA 0.978 55.786 54.840 -0.053 0.000 0.911 50 L CB 0.159 42.196 42.059 -0.036 0.000 1.077 50 L HN 0.034 nan 8.230 nan 0.000 0.438 51 Q N -0.598 119.164 119.800 -0.063 0.000 2.322 51 Q HA 0.173 4.513 4.340 0.000 0.000 0.250 51 Q C 0.330 176.298 176.000 -0.052 0.000 0.853 51 Q CA 0.283 56.058 55.803 -0.046 0.000 0.951 51 Q CB 0.439 29.154 28.738 -0.037 0.000 1.114 51 Q HN 0.280 nan 8.270 nan 0.000 0.523 52 K N 1.360 121.694 120.400 -0.111 0.000 2.163 52 K HA 0.105 4.425 4.320 0.000 0.000 0.267 52 K C -0.777 175.795 176.600 -0.047 0.000 1.098 52 K CA 0.474 56.669 56.287 -0.153 0.000 1.062 52 K CB -0.157 32.024 32.500 -0.532 0.000 1.033 52 K HN 0.107 nan 8.250 nan 0.000 0.396 53 S N 2.357 118.070 115.700 0.021 0.000 2.386 53 S HA 0.094 4.564 4.470 0.000 0.000 0.152 53 S C -0.398 174.243 174.600 0.068 0.000 1.511 53 S CA -1.162 57.065 58.200 0.045 0.000 1.246 53 S CB 0.558 63.769 63.200 0.017 0.000 1.338 53 S HN 0.583 nan 8.310 nan 0.000 0.409 54 K N 2.246 122.720 120.400 0.124 0.000 2.320 54 K HA -0.198 4.123 4.320 0.000 0.000 0.239 54 K C 0.266 176.900 176.600 0.057 0.000 1.260 54 K CA 0.627 56.994 56.287 0.134 0.000 1.242 54 K CB -0.027 32.562 32.500 0.147 0.000 0.718 54 K HN 0.677 nan 8.250 nan 0.000 0.537 55 R N 3.799 124.316 120.500 0.029 0.000 2.466 55 R HA 0.239 4.579 4.340 0.000 0.000 0.279 55 R C -0.300 175.957 176.300 -0.072 0.000 0.976 55 R CA -0.154 55.935 56.100 -0.018 0.000 1.081 55 R CB 0.333 30.620 30.300 -0.022 0.000 1.215 55 R HN 0.395 nan 8.270 nan 0.000 0.546 56 L N 0.420 121.583 121.223 -0.100 0.000 2.385 56 L HA 0.296 4.636 4.340 0.000 0.000 0.273 56 L C -0.656 176.050 176.870 -0.274 0.000 0.990 56 L CA -0.953 53.711 54.840 -0.295 0.000 0.821 56 L CB 2.309 43.995 42.059 -0.622 0.000 1.279 56 L HN -0.090 nan 8.230 nan 0.000 0.412 57 D N 1.872 122.118 120.400 -0.257 0.000 2.517 57 D HA 0.058 4.698 4.640 0.000 0.000 0.220 57 D C 0.505 176.721 176.300 -0.139 0.000 1.158 57 D CA 0.035 53.956 54.000 -0.133 0.000 0.992 57 D CB 0.355 41.106 40.800 -0.082 0.000 1.058 57 D HN 0.298 nan 8.370 nan 0.000 0.516 58 Y N 1.309 121.614 120.300 0.008 0.000 2.457 58 Y HA -0.100 4.450 4.550 0.000 0.000 0.292 58 Y C 2.263 178.231 175.900 0.113 0.000 1.125 58 Y CA 0.237 58.347 58.100 0.017 0.000 1.254 58 Y CB 0.030 38.515 38.460 0.041 0.000 1.012 58 Y HN 0.220 nan 8.280 nan 0.000 0.555 59 V N 0.324 120.371 119.914 0.221 0.000 2.261 59 V HA -0.320 3.800 4.120 0.000 0.000 0.246 59 V C 2.219 178.390 176.094 0.128 0.000 1.047 59 V CA 2.256 64.660 62.300 0.172 0.000 1.015 59 V CB -0.641 31.247 31.823 0.109 0.000 0.642 59 V HN 0.404 nan 8.190 nan 0.000 0.446 60 N N -0.592 118.151 118.700 0.071 0.000 2.149 60 N HA -0.232 4.508 4.740 0.000 0.000 0.188 60 N C 1.931 177.453 175.510 0.020 0.000 1.019 60 N CA 1.850 54.911 53.050 0.018 0.000 0.857 60 N CB -0.346 38.136 38.487 -0.009 0.000 0.997 60 N HN 0.684 nan 8.380 nan 0.000 0.426 61 H N -0.792 118.259 119.070 -0.032 0.000 2.363 61 H HA 0.015 4.571 4.556 0.000 0.000 0.301 61 H C 1.703 177.048 175.328 0.028 0.000 1.074 61 H CA 1.249 57.282 56.048 -0.026 0.000 1.354 61 H CB 0.041 29.771 29.762 -0.055 0.000 1.397 61 H HN 0.339 nan 8.280 nan 0.000 0.516 62 A N 1.628 124.476 122.820 0.046 0.000 1.908 62 A HA -0.201 4.119 4.320 0.000 0.000 0.218 62 A C 2.512 179.995 177.584 -0.168 0.000 1.181 62 A CA 1.581 53.676 52.037 0.097 0.000 0.627 62 A CB -0.704 18.537 19.000 0.402 0.000 0.818 62 A HN 0.457 nan 8.150 nan 0.000 0.445 63 R N -0.538 119.829 120.500 -0.221 0.000 2.092 63 R HA -0.095 4.246 4.340 0.000 0.000 0.231 63 R C 2.374 178.358 176.300 -0.528 0.000 1.119 63 R CA 1.287 57.086 56.100 -0.503 0.000 0.970 63 R CB -0.238 29.903 30.300 -0.264 0.000 0.864 63 R HN 0.525 nan 8.270 nan 0.000 0.440 64 R N 0.316 120.515 120.500 -0.502 0.000 2.073 64 R HA -0.107 4.233 4.340 0.000 0.000 0.234 64 R C 2.438 178.143 176.300 -0.991 0.000 1.134 64 R CA 1.507 57.097 56.100 -0.850 0.000 0.952 64 R CB -0.459 29.336 30.300 -0.841 0.000 0.850 64 R HN 0.274 nan 8.270 nan 0.000 0.433 65 L N 0.136 121.046 121.223 -0.520 0.000 2.042 65 L HA -0.194 4.146 4.340 0.000 0.000 0.210 65 L C 2.645 179.524 176.870 0.015 0.000 1.076 65 L CA 1.422 56.232 54.840 -0.050 0.000 0.749 65 L CB -0.533 41.564 42.059 0.063 0.000 0.893 65 L HN 0.271 nan 8.230 nan 0.000 0.432 66 A N -0.525 122.150 122.820 -0.241 0.000 1.930 66 A HA -0.114 4.206 4.320 0.000 0.000 0.215 66 A C 1.928 179.372 177.584 -0.233 0.000 1.176 66 A CA 0.976 52.858 52.037 -0.259 0.000 0.632 66 A CB -0.194 18.429 19.000 -0.629 0.000 0.819 66 A HN 0.421 nan 8.150 nan 0.000 0.445 67 E N -0.352 119.646 120.200 -0.338 0.000 2.463 67 E HA 0.042 4.392 4.350 0.000 0.000 0.193 67 E C -0.475 175.988 176.600 -0.228 0.000 1.041 67 E CA 0.095 56.336 56.400 -0.265 0.000 0.879 67 E CB 0.084 29.602 29.700 -0.303 0.000 0.997 67 E HN 0.461 nan 8.360 nan 0.000 0.478 68 D N 2.269 122.557 120.400 -0.188 0.000 2.704 68 D HA -0.204 4.436 4.640 0.000 0.000 0.232 68 D C -1.274 174.800 176.300 -0.377 0.000 1.183 68 D CA 0.846 54.807 54.000 -0.065 0.000 0.647 68 D CB -0.853 40.105 40.800 0.263 0.000 1.013 68 D HN 0.129 nan 8.370 nan 0.000 0.415 69 D N 0.340 120.168 120.400 -0.953 0.000 2.549 69 D HA 0.396 5.036 4.640 0.000 0.000 0.251 69 D C -0.872 174.817 176.300 -1.018 0.000 1.153 69 D CA -0.591 52.975 54.000 -0.723 0.000 0.861 69 D CB 0.391 40.933 40.800 -0.430 0.000 1.207 69 D HN 0.263 nan 8.370 nan 0.000 0.543 70 W N 3.373 124.626 121.300 -0.078 0.000 1.950 70 W HA 0.258 4.918 4.660 0.000 0.000 0.289 70 W C 1.127 177.601 176.519 -0.075 0.000 0.883 70 W CA -0.508 56.771 57.345 -0.110 0.000 2.031 70 W CB 0.784 30.140 29.460 -0.174 0.000 2.266 70 W HN 0.187 nan 8.180 nan 0.000 0.400 71 T N 0.390 114.967 114.554 0.038 0.000 2.770 71 T HA -0.037 4.313 4.350 0.000 0.000 0.263 71 T C 1.504 176.221 174.700 0.027 0.000 1.039 71 T CA 1.432 63.545 62.100 0.022 0.000 1.142 71 T CB -0.359 68.495 68.868 -0.023 0.000 0.868 71 T HN 0.340 nan 8.240 nan 0.000 0.435 72 G N 2.015 110.827 108.800 0.020 0.000 2.353 72 G HA2 0.419 4.379 3.960 0.000 0.000 0.239 72 G HA3 0.419 4.379 3.960 0.000 0.000 0.239 72 G C -0.332 174.577 174.900 0.015 0.000 1.295 72 G CA -0.058 45.048 45.100 0.010 0.000 0.884 72 G HN 0.150 nan 8.290 nan 0.000 0.537 91 V N 3.376 123.278 119.914 -0.021 0.000 2.408 91 V HA 0.616 4.736 4.120 0.000 0.000 0.267 91 V C 0.106 176.178 176.094 -0.036 0.000 1.047 91 V CA -0.568 61.716 62.300 -0.027 0.000 0.937 91 V CB 1.053 32.856 31.823 -0.034 0.000 0.999 91 V HN 0.534 nan 8.190 nan 0.000 0.472 92 K N 7.101 127.481 120.400 -0.033 0.000 2.297 92 K HA 0.275 4.595 4.320 0.000 0.000 0.286 92 K C 0.279 176.837 176.600 -0.071 0.000 1.053 92 K CA -0.091 56.172 56.287 -0.041 0.000 0.940 92 K CB 0.508 32.993 32.500 -0.024 0.000 1.019 92 K HN 0.451 nan 8.250 nan 0.000 0.475 93 K N 3.305 123.655 120.400 -0.083 0.000 2.234 93 K HA 0.112 4.432 4.320 0.000 0.000 0.251 93 K C -0.005 176.503 176.600 -0.152 0.000 1.011 93 K CA -0.192 56.021 56.287 -0.123 0.000 0.889 93 K CB 0.248 32.686 32.500 -0.105 0.000 1.011 93 K HN 0.587 nan 8.250 nan 0.000 0.505 94 L N 2.402 123.485 121.223 -0.233 0.000 2.307 94 L HA 0.257 4.597 4.340 0.000 0.000 0.282 94 L C -1.986 174.752 176.870 -0.219 0.000 1.051 94 L CA -2.251 52.400 54.840 -0.315 0.000 0.804 94 L CB 0.821 42.456 42.059 -0.708 0.000 1.197 94 L HN 0.330 nan 8.230 nan 0.000 0.431 95 P HA -0.053 nan 4.420 nan 0.000 0.263 95 P C -0.006 177.185 177.300 -0.182 0.000 1.175 95 P CA -0.010 63.028 63.100 -0.104 0.000 0.761 95 P CB 0.491 32.178 31.700 -0.021 0.000 0.794 96 K N 2.206 122.379 120.400 -0.379 0.000 2.417 96 K HA 0.068 4.388 4.320 0.000 0.000 0.196 96 K C 0.355 175.791 176.600 -1.940 0.000 1.023 96 K CA 0.462 56.281 56.287 -0.780 0.000 1.122 96 K CB 0.047 32.160 32.500 -0.645 0.000 0.850 96 K HN 0.608 nan 8.250 nan 0.000 0.521 97 H N -2.308 116.105 119.070 -1.093 0.000 3.870 97 H HA 0.092 4.648 4.556 0.000 0.000 0.354 97 H C 0.300 175.120 175.328 -0.847 0.000 1.614 97 H CA -0.463 54.743 56.048 -1.404 0.000 1.119 97 H CB 0.051 29.273 29.762 -0.900 0.000 1.548 97 H HN -0.140 nan 8.280 nan 0.000 0.751 98 Y N 0.084 120.231 120.300 -0.255 0.000 2.511 98 Y HA 0.344 4.894 4.550 0.000 0.000 0.279 98 Y C 1.257 177.059 175.900 -0.165 0.000 1.157 98 Y CA 0.368 58.261 58.100 -0.345 0.000 1.300 98 Y CB 0.576 38.467 38.460 -0.948 0.000 1.052 98 Y HN 0.334 nan 8.280 nan 0.000 0.529 99 A N 0.362 123.192 122.820 0.017 0.000 2.304 99 A HA 0.379 4.700 4.320 0.000 0.000 0.301 99 A C 0.366 177.988 177.584 0.063 0.000 1.132 99 A CA -0.381 51.694 52.037 0.063 0.000 0.819 99 A CB -0.133 18.895 19.000 0.048 0.000 1.094 99 A HN 0.646 nan 8.150 nan 0.000 0.492 100 N N 0.043 118.798 118.700 0.093 0.000 2.780 100 N HA -0.151 4.589 4.740 0.000 0.000 0.248 100 N C 0.457 176.054 175.510 0.144 0.000 1.102 100 N CA 0.774 53.880 53.050 0.093 0.000 0.697 100 N CB -0.419 38.098 38.487 0.050 0.000 1.028 100 N HN 0.679 nan 8.380 nan 0.000 0.554 101 Q N -0.424 119.500 119.800 0.207 0.000 2.373 101 Q HA 0.211 4.551 4.340 0.000 0.000 0.210 101 Q C 0.484 176.721 176.000 0.395 0.000 0.913 101 Q CA 0.621 56.614 55.803 0.317 0.000 0.911 101 Q CB 0.443 29.382 28.738 0.335 0.000 1.040 101 Q HN 0.475 nan 8.270 nan 0.000 0.521 102 L N 0.662 122.073 121.223 0.314 0.000 2.436 102 L HA 0.238 4.578 4.340 0.000 0.000 0.265 102 L C 0.462 177.451 176.870 0.199 0.000 1.168 102 L CA 0.091 55.139 54.840 0.347 0.000 0.815 102 L CB 0.346 42.562 42.059 0.262 0.000 1.109 102 L HN 0.042 nan 8.230 nan 0.000 0.462 103 M N 3.943 123.587 119.600 0.073 0.000 2.069 103 M HA 0.421 4.901 4.480 0.000 0.000 0.349 103 M C -1.386 174.867 176.300 -0.078 0.000 1.194 103 M CA -0.251 54.922 55.300 -0.211 0.000 1.081 103 M CB 0.191 32.273 32.600 -0.864 0.000 1.500 103 M HN 0.417 nan 8.290 nan 0.000 0.438 104 L N 3.631 124.819 121.223 -0.059 0.000 2.343 104 L HA 0.581 4.921 4.340 0.000 0.000 0.275 104 L C 0.452 177.265 176.870 -0.095 0.000 1.056 104 L CA -0.812 53.984 54.840 -0.074 0.000 0.804 104 L CB 1.735 43.749 42.059 -0.076 0.000 1.203 104 L HN 0.728 nan 8.230 nan 0.000 0.440 105 S N 0.343 115.966 115.700 -0.128 0.000 2.672 105 S HA 0.500 4.970 4.470 0.000 0.000 0.276 105 S C -0.437 174.093 174.600 -0.118 0.000 1.207 105 S CA -0.973 57.168 58.200 -0.098 0.000 1.002 105 S CB 1.682 64.849 63.200 -0.055 0.000 0.998 105 S HN 0.589 nan 8.310 nan 0.000 0.542 106 E N -0.491 119.682 120.200 -0.046 0.000 2.239 106 E HA 0.285 4.635 4.350 0.000 0.000 0.261 106 E C -0.926 175.666 176.600 -0.013 0.000 1.016 106 E CA -0.819 55.560 56.400 -0.036 0.000 0.882 106 E CB 0.704 30.431 29.700 0.045 0.000 1.190 106 E HN 0.665 nan 8.360 nan 0.000 0.415 107 W N 1.129 122.427 121.300 -0.003 0.000 2.253 107 W HA 0.005 4.665 4.660 0.000 0.000 0.348 107 W C 0.178 176.651 176.519 -0.077 0.000 1.267 107 W CA -0.179 57.124 57.345 -0.069 0.000 1.298 107 W CB 0.148 29.409 29.460 -0.332 0.000 1.181 107 W HN 0.265 nan 8.180 nan 0.000 0.585 108 L N 5.169 126.491 121.223 0.165 0.000 2.295 108 L HA 0.233 4.573 4.340 0.000 0.000 0.288 108 L C -0.143 176.735 176.870 0.013 0.000 1.079 108 L CA 0.555 55.392 54.840 -0.005 0.000 0.830 108 L CB -0.223 41.720 42.059 -0.193 0.000 1.200 108 L HN 0.543 nan 8.230 nan 0.000 0.438 109 I N 1.829 122.410 120.570 0.019 0.000 3.393 109 I HA 0.173 4.343 4.170 0.000 0.000 0.250 109 I C 0.192 176.300 176.117 -0.016 0.000 1.122 109 I CA -0.148 61.188 61.300 0.061 0.000 1.484 109 I CB 0.099 38.153 38.000 0.089 0.000 1.468 109 I HN 0.507 nan 8.210 nan 0.000 0.461 110 D N 2.283 122.662 120.400 -0.035 0.000 2.455 110 D HA 0.112 4.752 4.640 0.000 0.000 0.234 110 D C -0.151 176.075 176.300 -0.122 0.000 1.224 110 D CA -0.020 53.947 54.000 -0.055 0.000 0.999 110 D CB 0.545 41.330 40.800 -0.025 0.000 1.072 110 D HN -0.045 nan 8.370 nan 0.000 0.514 111 V N 5.176 125.000 119.914 -0.149 0.000 2.450 111 V HA 0.234 4.354 4.120 0.000 0.000 0.281 111 V C -2.081 173.893 176.094 -0.200 0.000 1.019 111 V CA -1.369 60.785 62.300 -0.243 0.000 1.062 111 V CB 0.467 32.163 31.823 -0.213 0.000 0.979 111 V HN 0.483 nan 8.190 nan 0.000 0.477 112 P HA 0.109 nan 4.420 nan 0.000 0.266 112 P C 0.799 178.072 177.300 -0.044 0.000 1.195 112 P CA 0.453 63.480 63.100 -0.123 0.000 0.768 112 P CB 0.686 32.269 31.700 -0.196 0.000 0.838 113 S N 0.583 116.302 115.700 0.033 0.000 2.447 113 S HA -0.132 4.338 4.470 0.000 0.000 0.233 113 S C 0.877 175.521 174.600 0.072 0.000 1.006 113 S CA 1.121 59.346 58.200 0.041 0.000 0.957 113 S CB -0.588 62.642 63.200 0.051 0.000 0.773 113 S HN 0.569 nan 8.310 nan 0.000 0.507 114 D N 0.376 120.855 120.400 0.131 0.000 2.538 114 D HA 0.186 4.826 4.640 0.000 0.000 0.231 114 D C 1.260 177.704 176.300 0.241 0.000 1.229 114 D CA -0.434 53.670 54.000 0.174 0.000 0.828 114 D CB -0.373 40.550 40.800 0.205 0.000 1.035 114 D HN 0.359 nan 8.370 nan 0.000 0.495 115 L N 1.262 122.573 121.223 0.147 0.000 2.064 115 L HA -0.069 4.271 4.340 0.000 0.000 0.216 115 L C 1.963 178.976 176.870 0.238 0.000 1.077 115 L CA 2.341 57.242 54.840 0.102 0.000 0.766 115 L CB -0.457 41.524 42.059 -0.129 0.000 0.890 115 L HN 0.246 nan 8.230 nan 0.000 0.435 116 G N -2.144 106.756 108.800 0.167 0.000 3.124 116 G HA2 -0.060 3.900 3.960 0.000 0.000 0.212 116 G HA3 -0.060 3.900 3.960 0.000 0.000 0.212 116 G C 1.183 176.180 174.900 0.162 0.000 1.181 116 G CA 0.489 45.687 45.100 0.164 0.000 0.803 116 G HN 0.569 nan 8.290 nan 0.000 0.529 117 Q N -1.239 118.670 119.800 0.182 0.000 2.360 117 Q HA 0.105 4.445 4.340 0.000 0.000 0.261 117 Q C 1.227 177.293 176.000 0.111 0.000 0.802 117 Q CA -0.050 55.832 55.803 0.133 0.000 0.983 117 Q CB 0.513 29.316 28.738 0.109 0.000 1.211 117 Q HN 0.240 nan 8.270 nan 0.000 0.523 118 E N -0.615 119.678 120.200 0.155 0.000 2.447 118 E HA 0.090 4.440 4.350 0.000 0.000 0.204 118 E C -0.557 175.935 176.600 -0.179 0.000 0.977 118 E CA 0.214 56.576 56.400 -0.063 0.000 0.950 118 E CB 0.495 30.137 29.700 -0.096 0.000 0.975 118 E HN 0.174 nan 8.360 nan 0.000 0.496 119 W N 1.207 122.524 121.300 0.028 0.000 2.576 119 W HA 0.537 5.197 4.660 0.000 0.000 0.360 119 W C 0.540 177.173 176.519 0.191 0.000 1.109 119 W CA -0.623 56.801 57.345 0.132 0.000 1.237 119 W CB 0.735 30.334 29.460 0.231 0.000 1.369 119 W HN -0.245 nan 8.180 nan 0.000 0.609 120 I N -0.383 120.502 120.570 0.525 0.000 3.174 120 I HA 0.826 4.996 4.170 0.000 0.000 0.313 120 I C -1.499 174.885 176.117 0.444 0.000 1.155 120 I CA -1.493 60.060 61.300 0.421 0.000 0.977 120 I CB 1.853 40.061 38.000 0.346 0.000 1.248 120 I HN 0.170 nan 8.210 nan 0.000 0.453 121 V N 3.189 123.279 119.914 0.293 0.000 2.686 121 V HA 0.555 4.675 4.120 0.000 0.000 0.306 121 V C -1.108 175.091 176.094 0.176 0.000 1.065 121 V CA -0.386 61.957 62.300 0.072 0.000 0.894 121 V CB 2.167 33.821 31.823 -0.282 0.000 1.004 121 V HN 0.561 nan 8.190 nan 0.000 0.424 122 V N 7.187 127.175 119.914 0.123 0.000 2.334 122 V HA 0.389 4.509 4.120 0.000 0.000 0.281 122 V C 0.139 176.277 176.094 0.072 0.000 1.016 122 V CA -0.718 61.650 62.300 0.114 0.000 0.832 122 V CB 1.600 33.453 31.823 0.049 0.000 0.999 122 V HN 0.681 nan 8.190 nan 0.000 0.439 123 V N 4.657 124.647 119.914 0.127 0.000 2.493 123 V HA 0.012 4.132 4.120 0.000 0.000 0.292 123 V C 0.472 176.512 176.094 -0.091 0.000 1.016 123 V CA 0.154 62.398 62.300 -0.093 0.000 1.097 123 V CB 0.152 31.745 31.823 -0.384 0.000 0.947 123 V HN 1.004 nan 8.190 nan 0.000 0.479 124 C N 8.136 127.362 119.300 -0.124 0.000 2.366 124 C HA 0.626 5.086 4.460 0.000 0.000 0.345 124 C C -2.087 172.684 174.990 -0.365 0.000 1.209 124 C CA -1.222 57.704 59.018 -0.153 0.000 2.050 124 C CB 1.071 28.882 27.740 0.119 0.000 2.359 124 C HN 0.661 nan 8.230 nan 0.000 0.527 125 P HA 0.318 nan 4.420 nan 0.000 0.283 125 P C -0.955 176.135 177.300 -0.351 0.000 1.271 125 P CA -0.474 62.089 63.100 -0.896 0.000 0.841 125 P CB 0.551 31.247 31.700 -1.674 0.000 1.122 126 V N 1.562 121.348 119.914 -0.213 0.000 2.425 126 V HA 0.483 4.603 4.120 0.000 0.000 0.276 126 V C 1.134 177.168 176.094 -0.099 0.000 1.017 126 V CA 1.574 63.824 62.300 -0.084 0.000 1.062 126 V CB -0.607 31.204 31.823 -0.020 0.000 0.997 126 V HN 0.989 nan 8.190 nan 0.000 0.476 127 G N 5.450 114.211 108.800 -0.065 0.000 2.510 127 G HA2 0.396 4.356 3.960 0.000 0.000 0.277 127 G HA3 0.396 4.356 3.960 0.000 0.000 0.277 127 G C -1.383 173.520 174.900 0.005 0.000 1.223 127 G CA -0.809 44.264 45.100 -0.045 0.000 0.887 127 G HN 0.413 nan 8.290 nan 0.000 0.485 128 K N 1.332 121.763 120.400 0.051 0.000 2.394 128 K HA 0.425 4.745 4.320 0.000 0.000 0.260 128 K C -0.439 176.223 176.600 0.102 0.000 0.967 128 K CA -0.880 55.453 56.287 0.077 0.000 0.855 128 K CB 2.220 34.785 32.500 0.108 0.000 1.101 128 K HN 0.242 nan 8.250 nan 0.000 0.433 129 R N 1.589 122.133 120.500 0.074 0.000 2.522 129 R HA 0.205 4.546 4.340 0.000 0.000 0.284 129 R C -0.403 175.989 176.300 0.154 0.000 1.032 129 R CA 0.215 56.376 56.100 0.102 0.000 1.049 129 R CB 0.871 31.203 30.300 0.054 0.000 0.956 129 R HN 0.786 nan 8.270 nan 0.000 0.422 130 A N 3.614 126.557 122.820 0.204 0.000 2.515 130 A HA 0.415 4.735 4.320 0.000 0.000 0.298 130 A C -1.313 176.411 177.584 0.235 0.000 1.059 130 A CA -0.777 51.397 52.037 0.228 0.000 0.698 130 A CB 1.552 20.717 19.000 0.276 0.000 1.289 130 A HN 0.556 nan 8.150 nan 0.000 0.404 131 L N 3.418 124.796 121.223 0.258 0.000 2.268 131 L HA 0.475 4.815 4.340 0.000 0.000 0.289 131 L C -0.846 176.169 176.870 0.242 0.000 1.064 131 L CA -0.183 54.821 54.840 0.272 0.000 0.824 131 L CB 0.135 42.390 42.059 0.327 0.000 1.202 131 L HN 0.520 nan 8.230 nan 0.000 0.433 132 I N 6.574 127.241 120.570 0.161 0.000 2.325 132 I HA 0.256 4.426 4.170 0.000 0.000 0.291 132 I C -0.328 175.821 176.117 0.053 0.000 1.019 132 I CA -0.318 61.025 61.300 0.072 0.000 1.302 132 I CB 1.340 39.384 38.000 0.073 0.000 1.401 132 I HN 0.278 nan 8.210 nan 0.000 0.485 133 V N 6.205 126.126 119.914 0.012 0.000 2.407 133 V HA 0.575 4.695 4.120 0.000 0.000 0.291 133 V C 0.249 176.278 176.094 -0.108 0.000 1.018 133 V CA -0.693 61.611 62.300 0.007 0.000 0.842 133 V CB 1.650 33.537 31.823 0.107 0.000 0.996 133 V HN 0.837 nan 8.190 nan 0.000 0.426 134 A N 4.332 127.079 122.820 -0.121 0.000 2.277 134 A HA 0.886 5.206 4.320 0.000 0.000 0.318 134 A C 0.051 177.577 177.584 -0.096 0.000 1.339 134 A CA -0.177 51.754 52.037 -0.177 0.000 0.875 134 A CB 0.747 19.593 19.000 -0.258 0.000 1.158 134 A HN 1.119 nan 8.150 nan 0.000 0.514 135 S N 1.578 117.226 115.700 -0.088 0.000 2.588 135 S HA 0.720 5.190 4.470 0.000 0.000 0.269 135 S C 0.032 174.593 174.600 -0.065 0.000 1.157 135 S CA -0.843 57.333 58.200 -0.041 0.000 0.824 135 S CB 0.932 64.119 63.200 -0.022 0.000 1.126 135 S HN 0.925 nan 8.310 nan 0.000 0.464 136 R N 0.185 120.658 120.500 -0.045 0.000 3.875 136 R HA -0.149 4.191 4.340 0.000 0.000 0.321 136 R C 1.064 177.330 176.300 -0.057 0.000 1.196 136 R CA 0.908 56.979 56.100 -0.049 0.000 0.868 136 R CB -2.182 28.086 30.300 -0.053 0.000 1.333 136 R HN 2.217 nan 8.270 nan 0.000 0.522 137 G N -1.258 107.501 108.800 -0.069 0.000 2.132 137 G HA2 -0.283 3.677 3.960 0.000 0.000 0.234 137 G HA3 -0.283 3.677 3.960 0.000 0.000 0.234 137 G C -0.098 174.745 174.900 -0.094 0.000 0.989 137 G CA 0.211 45.267 45.100 -0.072 0.000 0.676 137 G HN 0.515 nan 8.290 nan 0.000 0.522 138 S N -1.692 113.930 115.700 -0.130 0.000 2.625 138 S HA 0.858 5.329 4.470 0.000 0.000 0.271 138 S C -0.655 173.774 174.600 -0.285 0.000 1.161 138 S CA 0.329 58.417 58.200 -0.187 0.000 0.820 138 S CB 1.995 65.100 63.200 -0.159 0.000 1.137 138 S HN 0.724 nan 8.310 nan 0.000 0.470 139 T N 1.887 116.156 114.554 -0.476 0.000 2.916 139 T HA 0.687 5.037 4.350 0.000 0.000 0.298 139 T C -1.239 172.905 174.700 -0.926 0.000 1.031 139 T CA -0.518 61.164 62.100 -0.697 0.000 0.993 139 T CB 1.631 69.978 68.868 -0.868 0.000 1.045 139 T HN 0.407 nan 8.240 nan 0.000 0.454 140 S N 1.356 116.697 115.700 -0.599 0.000 2.568 140 S HA 0.866 5.336 4.470 0.000 0.000 0.293 140 S C -0.798 173.571 174.600 -0.385 0.000 1.089 140 S CA -0.863 57.029 58.200 -0.513 0.000 0.945 140 S CB 1.854 64.715 63.200 -0.565 0.000 1.077 140 S HN 0.974 nan 8.310 nan 0.000 0.485 141 A N 1.840 124.452 122.820 -0.346 0.000 2.318 141 A HA 0.808 5.128 4.320 0.000 0.000 0.317 141 A C -1.630 175.709 177.584 -0.409 0.000 1.159 141 A CA -0.488 51.411 52.037 -0.229 0.000 0.799 141 A CB 0.411 19.384 19.000 -0.044 0.000 1.194 141 A HN 0.722 nan 8.150 nan 0.000 0.479 142 Y N 0.387 120.705 120.300 0.030 0.000 2.549 142 Y HA 0.596 5.146 4.550 0.000 0.000 0.339 142 Y C 1.323 177.295 175.900 0.120 0.000 1.053 142 Y CA -0.240 57.895 58.100 0.058 0.000 1.105 142 Y CB 2.076 40.572 38.460 0.059 0.000 1.258 142 Y HN 0.787 nan 8.280 nan 0.000 0.478 143 T N -2.506 112.242 114.554 0.322 0.000 2.814 143 T HA 0.273 4.623 4.350 0.000 0.000 0.284 143 T C 0.823 175.653 174.700 0.217 0.000 0.998 143 T CA -0.817 61.423 62.100 0.233 0.000 0.935 143 T CB 0.800 69.790 68.868 0.203 0.000 1.167 143 T HN 0.625 nan 8.240 nan 0.000 0.545 144 K N 0.219 120.709 120.400 0.151 0.000 2.209 144 K HA -0.036 4.284 4.320 0.000 0.000 0.204 144 K C 2.187 178.860 176.600 0.121 0.000 1.048 144 K CA 1.156 57.518 56.287 0.125 0.000 0.940 144 K CB -0.248 32.296 32.500 0.074 0.000 0.729 144 K HN 0.424 nan 8.250 nan 0.000 0.451 145 S N -0.017 115.761 115.700 0.130 0.000 2.603 145 S HA 0.066 4.536 4.470 0.000 0.000 0.220 145 S C 1.159 175.860 174.600 0.167 0.000 0.967 145 S CA 0.575 58.849 58.200 0.123 0.000 0.920 145 S CB 0.312 63.577 63.200 0.108 0.000 0.773 145 S HN 0.601 nan 8.310 nan 0.000 0.529 146 G N 1.241 110.166 108.800 0.210 0.000 2.166 146 G HA2 -0.343 3.617 3.960 0.000 0.000 0.260 146 G HA3 -0.343 3.617 3.960 0.000 0.000 0.260 146 G C -0.054 175.067 174.900 0.368 0.000 0.986 146 G CA 0.292 45.528 45.100 0.227 0.000 0.683 146 G HN 0.647 nan 8.290 nan 0.000 0.527 147 Y N 0.978 121.417 120.300 0.231 0.000 2.486 147 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 147 Y C 1.123 177.137 175.900 0.189 0.000 1.000 147 Y CA -0.840 57.373 58.100 0.187 0.000 1.253 147 Y CB 0.200 38.719 38.460 0.097 0.000 1.140 147 Y HN 0.439 nan 8.280 nan 0.000 0.526 148 C N 7.432 126.576 119.300 -0.259 0.000 2.638 148 C HA 0.150 4.610 4.460 0.000 0.000 0.410 148 C C 1.192 175.903 174.990 -0.466 0.000 1.404 148 C CA -0.076 58.687 59.018 -0.424 0.000 1.651 148 C CB -1.422 26.074 27.740 -0.407 0.000 2.495 148 C HN 0.891 nan 8.230 nan 0.000 0.606 149 V N 5.643 125.423 119.914 -0.223 0.000 3.565 149 V HA 0.235 4.356 4.120 0.000 0.000 0.260 149 V C 0.780 176.798 176.094 -0.127 0.000 1.231 149 V CA 0.581 62.839 62.300 -0.069 0.000 1.100 149 V CB -0.946 30.885 31.823 0.014 0.000 0.807 149 V HN 0.913 nan 8.190 nan 0.000 0.454 150 N N -0.003 118.601 118.700 -0.159 0.000 2.636 150 N HA 0.462 5.202 4.740 0.000 0.000 0.261 150 N C -1.442 174.107 175.510 0.065 0.000 1.195 150 N CA -0.649 52.368 53.050 -0.054 0.000 0.902 150 N CB 2.014 40.388 38.487 -0.188 0.000 1.627 150 N HN 0.055 nan 8.380 nan 0.000 0.491 151 R N 2.131 122.738 120.500 0.178 0.000 2.538 151 R HA 0.550 4.890 4.340 0.000 0.000 0.292 151 R C -1.515 174.953 176.300 0.279 0.000 1.008 151 R CA -0.491 55.662 56.100 0.088 0.000 0.896 151 R CB 1.203 31.475 30.300 -0.047 0.000 1.187 151 R HN 0.489 nan 8.270 nan 0.000 0.440 152 F N -1.687 118.242 119.950 -0.035 0.000 2.817 152 F HA 0.502 5.029 4.527 0.000 0.000 0.317 152 F C -0.975 174.851 175.800 0.044 0.000 1.168 152 F CA -1.121 56.911 58.000 0.053 0.000 0.911 152 F CB 1.200 40.306 39.000 0.177 0.000 1.337 152 F HN 0.211 nan 8.300 nan 0.000 0.464 153 S N 0.586 116.425 115.700 0.231 0.000 2.541 153 S HA 0.810 5.280 4.470 0.000 0.000 0.283 153 S C -0.609 174.125 174.600 0.223 0.000 1.196 153 S CA 0.244 58.505 58.200 0.101 0.000 1.062 153 S CB 0.718 63.977 63.200 0.099 0.000 1.009 153 S HN 1.207 nan 8.310 nan 0.000 0.502 154 S N 3.540 119.286 115.700 0.077 0.000 2.685 154 S HA 0.536 5.006 4.470 0.000 0.000 0.282 154 S C -0.206 174.404 174.600 0.017 0.000 1.159 154 S CA -0.892 57.397 58.200 0.147 0.000 0.833 154 S CB 0.734 64.030 63.200 0.160 0.000 1.151 154 S HN 0.555 nan 8.310 nan 0.000 0.485 155 L N 0.635 121.867 121.223 0.015 0.000 2.653 155 L HA 0.385 4.725 4.340 0.000 0.000 0.231 155 L C -0.411 176.372 176.870 -0.144 0.000 1.153 155 L CA -0.104 54.712 54.840 -0.040 0.000 0.933 155 L CB -0.251 41.818 42.059 0.017 0.000 1.175 155 L HN 0.473 nan 8.230 nan 0.000 0.473 156 L N 1.135 122.200 121.223 -0.263 0.000 2.416 156 L HA 0.202 4.542 4.340 0.000 0.000 0.272 156 L C -1.933 174.713 176.870 -0.374 0.000 1.161 156 L CA -1.982 52.604 54.840 -0.423 0.000 0.845 156 L CB -0.116 41.610 42.059 -0.554 0.000 1.119 156 L HN -0.201 nan 8.230 nan 0.000 0.464 157 P HA -0.061 nan 4.420 nan 0.000 0.255 157 P C 0.796 177.921 177.300 -0.293 0.000 1.161 157 P CA 1.174 64.055 63.100 -0.366 0.000 0.768 157 P CB 0.436 31.824 31.700 -0.519 0.000 0.746 158 G N 3.032 111.719 108.800 -0.189 0.000 2.194 158 G HA2 -0.208 3.752 3.960 0.000 0.000 0.236 158 G HA3 -0.208 3.752 3.960 0.000 0.000 0.236 158 G C 0.973 175.789 174.900 -0.141 0.000 0.987 158 G CA -0.007 45.013 45.100 -0.133 0.000 0.635 158 G HN 0.747 nan 8.290 nan 0.000 0.520 159 G N 0.344 109.039 108.800 -0.174 0.000 3.233 159 G HA2 0.457 4.417 3.960 0.000 0.000 0.234 159 G HA3 0.457 4.417 3.960 0.000 0.000 0.234 159 G C 0.364 175.180 174.900 -0.139 0.000 1.137 159 G CA 0.716 45.701 45.100 -0.190 0.000 0.763 159 G HN 0.946 nan 8.290 nan 0.000 0.549 160 N N -0.818 117.822 118.700 -0.099 0.000 2.647 160 N HA 0.172 4.912 4.740 0.000 0.000 0.266 160 N C 0.796 176.276 175.510 -0.050 0.000 1.373 160 N CA -0.892 52.121 53.050 -0.061 0.000 0.807 160 N CB 0.926 39.391 38.487 -0.037 0.000 1.513 160 N HN 0.027 nan 8.380 nan 0.000 0.505 161 R N -0.094 120.386 120.500 -0.033 0.000 2.249 161 R HA -0.042 4.298 4.340 0.000 0.000 0.230 161 R C 0.432 176.717 176.300 -0.026 0.000 1.121 161 R CA 1.197 57.281 56.100 -0.027 0.000 0.997 161 R CB -0.455 29.835 30.300 -0.016 0.000 0.867 161 R HN 0.427 nan 8.270 nan 0.000 0.465 162 R N 1.356 121.840 120.500 -0.027 0.000 4.231 162 R HA 0.282 4.622 4.340 0.000 0.000 0.250 162 R C -0.730 175.549 176.300 -0.034 0.000 1.600 162 R CA -0.134 55.952 56.100 -0.025 0.000 1.523 162 R CB -0.119 30.170 30.300 -0.018 0.000 1.422 162 R HN 0.236 nan 8.270 nan 0.000 0.759 163 N N -0.314 118.364 118.700 -0.037 0.000 2.493 163 N HA -0.052 4.688 4.740 0.000 0.000 0.279 163 N C 0.554 176.043 175.510 -0.035 0.000 1.082 163 N CA -0.032 52.992 53.050 -0.043 0.000 0.963 163 N CB 2.025 40.473 38.487 -0.065 0.000 1.627 163 N HN 0.184 nan 8.380 nan 0.000 0.499 164 S N 1.140 116.823 115.700 -0.027 0.000 2.392 164 S HA -0.233 4.237 4.470 0.000 0.000 0.232 164 S C 1.319 175.908 174.600 -0.018 0.000 1.041 164 S CA 2.666 60.854 58.200 -0.019 0.000 1.026 164 S CB -0.567 62.624 63.200 -0.014 0.000 0.845 164 S HN 1.095 nan 8.310 nan 0.000 0.465 165 T N -2.111 112.430 114.554 -0.021 0.000 7.366 165 T HA -0.295 4.055 4.350 0.000 0.000 0.298 165 T C 0.366 175.077 174.700 0.017 0.000 2.046 165 T CA 1.240 63.337 62.100 -0.005 0.000 3.126 165 T CB -2.787 66.074 68.868 -0.012 0.000 2.130 165 T HN 1.765 nan 8.240 nan 0.000 1.215 166 A N 1.455 124.278 122.820 0.005 0.000 3.017 166 A HA 0.463 4.783 4.320 0.000 0.000 0.283 166 A C 1.024 178.621 177.584 0.021 0.000 1.892 166 A CA 0.906 52.950 52.037 0.012 0.000 1.469 166 A CB -1.064 17.937 19.000 0.002 0.000 0.999 166 A HN 0.882 nan 8.150 nan 0.000 0.605 167 K N 0.502 120.954 120.400 0.087 0.000 3.393 167 K HA -0.152 4.168 4.320 0.000 0.000 0.272 167 K C -0.260 176.259 176.600 -0.134 0.000 1.004 167 K CA 0.977 57.350 56.287 0.143 0.000 0.764 167 K CB -0.699 31.852 32.500 0.085 0.000 1.373 167 K HN 0.676 nan 8.250 nan 0.000 0.458 168 D N 0.395 120.750 120.400 -0.076 0.000 2.623 168 D HA 0.063 4.703 4.640 0.000 0.000 0.252 168 D C -0.315 175.850 176.300 -0.224 0.000 1.294 168 D CA -0.414 53.472 54.000 -0.190 0.000 0.824 168 D CB 0.246 40.980 40.800 -0.109 0.000 1.070 168 D HN 0.359 nan 8.370 nan 0.000 0.487 169 Y N -1.083 119.132 120.300 -0.142 0.000 2.357 169 Y HA 0.524 5.075 4.550 0.000 0.000 0.340 169 Y C 0.269 176.052 175.900 -0.194 0.000 1.260 169 Y CA -0.511 57.494 58.100 -0.158 0.000 1.425 169 Y CB 0.442 38.834 38.460 -0.112 0.000 1.326 169 Y HN -0.283 nan 8.280 nan 0.000 0.580 170 T N 4.129 118.630 114.554 -0.088 0.000 2.879 170 T HA 0.519 4.869 4.350 0.000 0.000 0.290 170 T C -0.726 173.936 174.700 -0.064 0.000 0.993 170 T CA -0.614 61.369 62.100 -0.197 0.000 0.975 170 T CB 0.736 69.316 68.868 -0.480 0.000 0.981 170 T HN 0.579 nan 8.240 nan 0.000 0.439 171 I N 4.445 125.013 120.570 -0.004 0.000 2.382 171 I HA 0.435 4.605 4.170 0.000 0.000 0.285 171 I C -0.438 175.669 176.117 -0.015 0.000 1.007 171 I CA -0.668 60.646 61.300 0.024 0.000 1.142 171 I CB 1.055 39.111 38.000 0.094 0.000 1.289 171 I HN 0.331 nan 8.210 nan 0.000 0.453 172 L N 4.743 125.973 121.223 0.012 0.000 2.304 172 L HA 0.619 4.959 4.340 0.000 0.000 0.268 172 L C -0.543 176.381 176.870 0.090 0.000 1.010 172 L CA -0.801 54.063 54.840 0.039 0.000 0.813 172 L CB 1.671 43.780 42.059 0.083 0.000 1.315 172 L HN 0.464 nan 8.230 nan 0.000 0.445 173 D N 0.457 120.927 120.400 0.116 0.000 2.505 173 D HA 0.448 5.088 4.640 0.000 0.000 0.250 173 D C -1.481 174.948 176.300 0.215 0.000 1.164 173 D CA -0.086 54.022 54.000 0.181 0.000 0.870 173 D CB 1.370 42.292 40.800 0.203 0.000 1.160 173 D HN 0.439 nan 8.370 nan 0.000 0.549 174 C N 3.027 122.475 119.300 0.246 0.000 2.971 174 C HA 0.636 5.096 4.460 0.000 0.000 0.310 174 C C -0.043 175.098 174.990 0.252 0.000 1.285 174 C CA -0.816 58.367 59.018 0.276 0.000 1.593 174 C CB 1.361 29.326 27.740 0.375 0.000 2.076 174 C HN 0.544 nan 8.230 nan 0.000 0.472 175 I N 1.461 122.163 120.570 0.220 0.000 2.382 175 I HA 0.241 4.412 4.170 0.000 0.000 0.286 175 I C -0.926 175.265 176.117 0.124 0.000 1.002 175 I CA -0.343 61.045 61.300 0.146 0.000 1.135 175 I CB 0.732 38.759 38.000 0.046 0.000 1.288 175 I HN 0.639 nan 8.210 nan 0.000 0.448 176 Y N 7.675 127.924 120.300 -0.084 0.000 2.365 176 Y HA 0.243 4.793 4.550 0.000 0.000 0.340 176 Y C 0.129 175.890 175.900 -0.231 0.000 1.016 176 Y CA -0.141 57.721 58.100 -0.396 0.000 1.196 176 Y CB 0.557 38.521 38.460 -0.826 0.000 1.167 176 Y HN 0.540 nan 8.280 nan 0.000 0.509 177 N N 5.730 123.962 118.700 -0.781 0.000 2.425 177 N HA 0.068 4.808 4.740 0.000 0.000 0.268 177 N C 0.271 175.303 175.510 -0.796 0.000 0.991 177 N CA -0.048 52.695 53.050 -0.512 0.000 0.931 177 N CB 1.079 39.498 38.487 -0.114 0.000 1.130 177 N HN 0.915 nan 8.380 nan 0.000 0.493 178 E N 2.133 122.092 120.200 -0.401 0.000 2.047 178 E HA -0.104 4.247 4.350 0.000 0.000 0.191 178 E C 1.542 178.070 176.600 -0.119 0.000 0.987 178 E CA 1.020 57.311 56.400 -0.182 0.000 0.799 178 E CB 0.256 29.971 29.700 0.024 0.000 0.752 178 E HN 0.437 nan 8.360 nan 0.000 0.449 179 V N 2.350 122.216 119.914 -0.079 0.000 2.392 179 V HA -0.218 3.902 4.120 0.000 0.000 0.249 179 V C 1.332 177.402 176.094 -0.040 0.000 1.059 179 V CA 1.599 63.882 62.300 -0.029 0.000 1.051 179 V CB -0.359 31.469 31.823 0.007 0.000 0.658 179 V HN 0.257 nan 8.190 nan 0.000 0.455 180 N N -0.581 118.074 118.700 -0.076 0.000 2.280 180 N HA 0.057 4.797 4.740 0.000 0.000 0.192 180 N C 0.723 176.146 175.510 -0.145 0.000 1.109 180 N CA -0.011 52.998 53.050 -0.068 0.000 0.855 180 N CB 0.146 38.642 38.487 0.014 0.000 0.974 180 N HN 0.522 nan 8.380 nan 0.000 0.482 181 Q N -0.293 119.390 119.800 -0.195 0.000 2.370 181 Q HA -0.176 4.164 4.340 0.000 0.000 0.266 181 Q C -0.696 175.233 176.000 -0.118 0.000 1.094 181 Q CA 0.783 56.526 55.803 -0.100 0.000 0.972 181 Q CB -1.817 26.920 28.738 -0.002 0.000 1.413 181 Q HN 0.244 nan 8.270 nan 0.000 0.536 182 T N 0.041 114.348 114.554 -0.413 0.000 2.829 182 T HA 0.404 4.754 4.350 0.000 0.000 0.282 182 T C -0.540 173.762 174.700 -0.663 0.000 0.990 182 T CA -0.422 61.395 62.100 -0.471 0.000 1.028 182 T CB 0.477 68.949 68.868 -0.661 0.000 0.951 182 T HN 0.053 nan 8.240 nan 0.000 0.460 183 Y N 2.462 122.452 120.300 -0.516 0.000 2.535 183 Y HA 0.277 4.828 4.550 0.000 0.000 0.349 183 Y C -0.043 175.631 175.900 -0.377 0.000 0.992 183 Y CA -0.731 57.099 58.100 -0.450 0.000 1.248 183 Y CB -0.109 37.842 38.460 -0.848 0.000 1.124 183 Y HN 0.580 nan 8.280 nan 0.000 0.520 184 Y N 2.107 122.409 120.300 0.003 0.000 2.496 184 Y HA 0.177 4.727 4.550 0.000 0.000 0.334 184 Y C 0.316 176.289 175.900 0.122 0.000 1.080 184 Y CA -0.444 57.691 58.100 0.057 0.000 1.355 184 Y CB 0.222 38.672 38.460 -0.016 0.000 1.193 184 Y HN 0.210 nan 8.280 nan 0.000 0.523 185 V N 6.370 126.449 119.914 0.275 0.000 2.470 185 V HA -0.069 4.051 4.120 0.000 0.000 0.276 185 V C 0.715 176.872 176.094 0.103 0.000 1.040 185 V CA -0.101 62.328 62.300 0.216 0.000 1.008 185 V CB 0.909 32.843 31.823 0.186 0.000 0.990 185 V HN 0.763 nan 8.190 nan 0.000 0.477 186 L N 3.331 124.619 121.223 0.108 0.000 2.357 186 L HA 0.491 4.831 4.340 0.000 0.000 0.211 186 L C 0.493 177.370 176.870 0.011 0.000 1.075 186 L CA 1.448 56.321 54.840 0.055 0.000 0.830 186 L CB 0.188 42.344 42.059 0.161 0.000 0.996 186 L HN 0.756 nan 8.230 nan 0.000 0.467 187 D N -2.165 118.292 120.400 0.094 0.000 2.692 187 D HA 0.304 4.944 4.640 0.000 0.000 0.290 187 D C -1.738 174.567 176.300 0.009 0.000 1.281 187 D CA -0.191 53.890 54.000 0.135 0.000 0.804 187 D CB 2.328 43.316 40.800 0.313 0.000 1.331 187 D HN -0.235 nan 8.370 nan 0.000 0.432 188 V N 3.004 122.875 119.914 -0.071 0.000 2.525 188 V HA 0.356 4.476 4.120 0.000 0.000 0.299 188 V C 0.772 176.654 176.094 -0.353 0.000 1.034 188 V CA -0.531 61.658 62.300 -0.185 0.000 0.863 188 V CB 1.339 33.036 31.823 -0.210 0.000 0.999 188 V HN 0.587 nan 8.190 nan 0.000 0.423 189 M N 4.632 123.957 119.600 -0.459 0.000 2.461 189 M HA 0.449 4.929 4.480 0.000 0.000 0.255 189 M C 0.265 176.337 176.300 -0.380 0.000 1.137 189 M CA 0.317 55.193 55.300 -0.706 0.000 1.086 189 M CB -0.161 31.633 32.600 -1.345 0.000 1.356 189 M HN 0.545 nan 8.290 nan 0.000 0.487 190 C N 1.410 120.615 119.300 -0.158 0.000 2.931 190 C HA 0.695 5.155 4.460 0.000 0.000 0.370 190 C C -2.293 172.740 174.990 0.071 0.000 1.071 190 C CA -0.491 58.568 59.018 0.069 0.000 1.266 190 C CB 1.574 29.411 27.740 0.162 0.000 1.691 190 C HN 0.710 nan 8.230 nan 0.000 0.511 191 W N 6.273 127.521 121.300 -0.087 0.000 3.042 191 W HA 0.463 5.123 4.660 0.000 0.000 0.337 191 W C 0.031 176.585 176.519 0.057 0.000 1.086 191 W CA -0.578 56.718 57.345 -0.082 0.000 1.236 191 W CB 1.138 30.482 29.460 -0.194 0.000 1.381 191 W HN 0.986 nan 8.180 nan 0.000 0.472 192 R N 3.275 123.602 120.500 -0.289 0.000 3.333 192 R HA -0.211 4.129 4.340 0.000 0.000 0.256 192 R C 0.924 177.119 176.300 -0.174 0.000 1.010 192 R CA 1.336 57.341 56.100 -0.159 0.000 0.680 192 R CB -1.744 28.637 30.300 0.134 0.000 1.102 192 R HN 1.081 nan 8.270 nan 0.000 0.440 193 G N -0.382 108.052 108.800 -0.610 0.000 2.168 193 G HA2 -0.335 3.625 3.960 0.000 0.000 0.257 193 G HA3 -0.335 3.625 3.960 0.000 0.000 0.257 193 G C -0.323 174.098 174.900 -0.797 0.000 0.997 193 G CA 0.939 45.345 45.100 -1.158 0.000 0.708 193 G HN 0.708 nan 8.290 nan 0.000 0.520 194 H N -0.116 118.894 119.070 -0.100 0.000 2.658 194 H HA 0.510 5.066 4.556 0.000 0.000 0.337 194 H C -2.596 172.858 175.328 0.211 0.000 1.009 194 H CA -1.839 54.240 56.048 0.051 0.000 1.231 194 H CB 2.007 31.796 29.762 0.045 0.000 1.508 194 H HN 0.090 nan 8.280 nan 0.000 0.517 195 P HA 0.065 nan 4.420 nan 0.000 0.275 195 P C -0.327 177.104 177.300 0.219 0.000 1.227 195 P CA 0.097 63.395 63.100 0.330 0.000 0.781 195 P CB 0.686 32.608 31.700 0.369 0.000 0.906 196 F N -0.092 119.792 119.950 -0.110 0.000 2.688 196 F HA 0.199 4.726 4.527 0.000 0.000 0.310 196 F C 1.409 177.064 175.800 -0.241 0.000 1.098 196 F CA -0.057 57.829 58.000 -0.189 0.000 1.228 196 F CB 0.016 38.885 39.000 -0.219 0.000 1.042 196 F HN 0.287 nan 8.300 nan 0.000 0.557 197 Y N 0.588 120.813 120.300 -0.124 0.000 2.193 197 Y HA -0.270 4.281 4.550 0.000 0.000 0.285 197 Y C 1.822 177.444 175.900 -0.463 0.000 1.166 197 Y CA 1.342 59.223 58.100 -0.365 0.000 1.181 197 Y CB -0.380 37.478 38.460 -1.003 0.000 0.976 197 Y HN -0.004 nan 8.280 nan 0.000 0.520 198 D N -1.106 119.108 120.400 -0.309 0.000 2.363 198 D HA 0.017 4.657 4.640 0.000 0.000 0.226 198 D C 0.091 175.903 176.300 -0.814 0.000 1.020 198 D CA 0.373 54.073 54.000 -0.500 0.000 0.892 198 D CB -0.339 40.335 40.800 -0.209 0.000 0.900 198 D HN 0.169 nan 8.370 nan 0.000 0.531 199 C N 0.964 119.971 119.300 -0.488 0.000 2.364 199 C HA 0.395 4.855 4.460 0.000 0.000 0.356 199 C C 0.773 175.674 174.990 -0.149 0.000 1.201 199 C CA -1.167 57.653 59.018 -0.330 0.000 2.227 199 C CB 1.125 28.775 27.740 -0.150 0.000 2.387 199 C HN 0.181 nan 8.230 nan 0.000 0.546 200 Q N 0.580 120.373 119.800 -0.011 0.000 2.417 200 Q HA 0.149 4.489 4.340 0.000 0.000 0.241 200 Q C 1.087 177.112 176.000 0.043 0.000 1.008 200 Q CA -0.052 55.809 55.803 0.096 0.000 0.901 200 Q CB 0.607 29.399 28.738 0.091 0.000 1.259 200 Q HN 0.752 nan 8.270 nan 0.000 0.489 201 T N 0.925 115.440 114.554 -0.065 0.000 2.684 201 T HA -0.207 4.143 4.350 0.000 0.000 0.267 201 T C 1.245 175.696 174.700 -0.414 0.000 1.036 201 T CA 1.435 63.297 62.100 -0.396 0.000 1.148 201 T CB -0.201 68.375 68.868 -0.488 0.000 0.863 201 T HN 0.644 nan 8.240 nan 0.000 0.436 202 D N 0.138 120.444 120.400 -0.158 0.000 2.230 202 D HA -0.177 4.463 4.640 0.000 0.000 0.189 202 D C 1.813 178.192 176.300 0.132 0.000 1.006 202 D CA 1.510 55.511 54.000 0.002 0.000 0.853 202 D CB -0.272 40.553 40.800 0.040 0.000 0.959 202 D HN 0.352 nan 8.370 nan 0.000 0.449 203 F N 1.349 121.316 119.950 0.027 0.000 2.113 203 F HA -0.049 4.478 4.527 0.000 0.000 0.297 203 F C 2.725 178.674 175.800 0.247 0.000 1.103 203 F CA 1.195 59.276 58.000 0.135 0.000 1.248 203 F CB -0.170 38.861 39.000 0.052 0.000 0.999 203 F HN -0.152 nan 8.300 nan 0.000 0.475 204 R N -0.386 120.265 120.500 0.251 0.000 2.096 204 R HA -0.220 4.120 4.340 0.000 0.000 0.240 204 R C 2.474 178.927 176.300 0.254 0.000 1.139 204 R CA 2.274 58.492 56.100 0.198 0.000 0.952 204 R CB -0.922 29.432 30.300 0.090 0.000 0.854 204 R HN 0.357 nan 8.270 nan 0.000 0.436 205 F N -1.034 118.943 119.950 0.046 0.000 2.084 205 F HA -0.274 4.253 4.527 0.000 0.000 0.296 205 F C 2.460 178.308 175.800 0.081 0.000 1.111 205 F CA 0.605 58.625 58.000 0.033 0.000 1.224 205 F CB -0.574 38.452 39.000 0.044 0.000 0.991 205 F HN 0.111 nan 8.300 nan 0.000 0.471 206 Y N 0.380 120.781 120.300 0.167 0.000 2.139 206 Y HA -0.359 4.191 4.550 0.000 0.000 0.282 206 Y C 2.452 178.305 175.900 -0.079 0.000 1.179 206 Y CA 1.880 59.996 58.100 0.027 0.000 1.161 206 Y CB -0.800 37.624 38.460 -0.060 0.000 0.970 206 Y HN 0.237 nan 8.280 nan 0.000 0.511 207 W N 0.891 121.968 121.300 -0.372 0.000 2.381 207 W HA -0.246 4.414 4.660 0.000 0.000 0.301 207 W C 2.018 178.176 176.519 -0.602 0.000 1.205 207 W CA 2.103 59.122 57.345 -0.542 0.000 1.285 207 W CB -0.363 28.832 29.460 -0.442 0.000 1.133 207 W HN 0.254 nan 8.180 nan 0.000 0.521 208 M N -0.371 119.030 119.600 -0.331 0.000 2.080 208 M HA -0.251 4.229 4.480 0.000 0.000 0.260 208 M C 1.473 177.403 176.300 -0.618 0.000 1.068 208 M CA 1.911 56.898 55.300 -0.521 0.000 1.109 208 M CB -1.208 31.081 32.600 -0.519 0.000 1.342 208 M HN -0.016 nan 8.290 nan 0.000 0.405 209 H N -0.965 117.876 119.070 -0.381 0.000 2.547 209 H HA 0.114 4.670 4.556 0.000 0.000 0.266 209 H C 1.612 176.663 175.328 -0.461 0.000 0.988 209 H CA 0.395 56.232 56.048 -0.350 0.000 1.147 209 H CB 0.197 29.799 29.762 -0.268 0.000 1.365 209 H HN 0.232 nan 8.280 nan 0.000 0.589 210 S N -0.722 114.614 115.700 -0.607 0.000 2.520 210 S HA 0.076 4.546 4.470 0.000 0.000 0.219 210 S C 1.420 175.635 174.600 -0.641 0.000 1.028 210 S CA 0.179 57.978 58.200 -0.669 0.000 0.921 210 S CB 0.514 63.118 63.200 -0.993 0.000 0.844 210 S HN 0.137 nan 8.310 nan 0.000 0.495 211 K N 1.079 121.021 120.400 -0.763 0.000 2.424 211 K HA 0.449 4.769 4.320 0.000 0.000 0.198 211 K C 1.519 177.860 176.600 -0.432 0.000 1.190 211 K CA 0.120 55.982 56.287 -0.709 0.000 0.935 211 K CB -0.354 31.435 32.500 -1.185 0.000 1.087 211 K HN 0.112 nan 8.250 nan 0.000 0.524 212 L N 1.397 122.367 121.223 -0.421 0.000 1.989 212 L HA -0.123 4.218 4.340 0.000 0.000 0.211 212 L C -0.910 175.904 176.870 -0.094 0.000 1.071 212 L CA 1.415 56.146 54.840 -0.181 0.000 0.749 212 L CB -1.049 40.906 42.059 -0.174 0.000 0.890 212 L HN 0.051 nan 8.230 nan 0.000 0.431 213 P HA -0.020 nan 4.420 nan 0.000 0.256 213 P C 0.360 177.616 177.300 -0.075 0.000 1.335 213 P CA 0.807 63.866 63.100 -0.069 0.000 0.808 213 P CB 0.115 31.773 31.700 -0.070 0.000 1.305 214 E N -0.726 119.420 120.200 -0.090 0.000 2.630 214 E HA 0.085 4.435 4.350 0.000 0.000 0.218 214 E C -0.029 176.558 176.600 -0.022 0.000 0.977 214 E CA -0.057 56.298 56.400 -0.075 0.000 1.038 214 E CB 0.573 30.195 29.700 -0.130 0.000 1.051 214 E HN 0.192 nan 8.360 nan 0.000 0.487 215 E N 1.136 121.342 120.200 0.011 0.000 2.216 215 E HA 0.059 4.409 4.350 0.000 0.000 0.279 215 E C 0.468 177.086 176.600 0.029 0.000 0.997 215 E CA -0.090 56.336 56.400 0.044 0.000 0.817 215 E CB 1.818 31.570 29.700 0.087 0.000 1.096 215 E HN 0.090 nan 8.360 nan 0.000 0.393 216 E N 2.773 122.987 120.200 0.023 0.000 2.090 216 E HA -0.234 4.116 4.350 0.000 0.000 0.242 216 E C 1.240 177.856 176.600 0.026 0.000 0.988 216 E CA 2.491 58.902 56.400 0.019 0.000 0.921 216 E CB -0.290 29.419 29.700 0.015 0.000 0.848 216 E HN 0.653 nan 8.360 nan 0.000 0.553 217 G N -1.125 107.696 108.800 0.036 0.000 3.502 217 G HA2 0.084 4.044 3.960 0.000 0.000 0.267 217 G HA3 0.084 4.044 3.960 0.000 0.000 0.267 217 G C 0.904 175.850 174.900 0.077 0.000 1.090 217 G CA 0.169 45.297 45.100 0.047 0.000 0.795 217 G HN 0.236 nan 8.290 nan 0.000 0.535 218 L N 1.773 123.046 121.223 0.084 0.000 2.010 218 L HA -0.061 4.279 4.340 0.000 0.000 0.219 218 L C 2.250 179.235 176.870 0.192 0.000 1.077 218 L CA 2.350 57.270 54.840 0.134 0.000 0.773 218 L CB -0.637 41.484 42.059 0.104 0.000 0.892 218 L HN 0.163 nan 8.230 nan 0.000 0.436 219 G N -1.187 107.692 108.800 0.131 0.000 3.379 219 G HA2 0.208 4.168 3.960 0.000 0.000 0.253 219 G HA3 0.208 4.168 3.960 0.000 0.000 0.253 219 G C 0.191 175.137 174.900 0.075 0.000 1.262 219 G CA 0.010 45.178 45.100 0.113 0.000 0.959 219 G HN 0.440 nan 8.290 nan 0.000 0.524 220 E N -0.622 119.627 120.200 0.081 0.000 2.449 220 E HA 0.464 4.814 4.350 0.000 0.000 0.278 220 E C -0.969 175.661 176.600 0.049 0.000 0.992 220 E CA -0.917 55.513 56.400 0.049 0.000 0.807 220 E CB 1.798 31.518 29.700 0.033 0.000 1.350 220 E HN 0.002 nan 8.360 nan 0.000 0.462 221 K N 1.330 121.739 120.400 0.015 0.000 2.211 221 K HA 0.476 4.796 4.320 0.000 0.000 0.275 221 K C -1.113 175.483 176.600 -0.007 0.000 1.024 221 K CA 0.015 56.297 56.287 -0.009 0.000 0.887 221 K CB 1.059 33.528 32.500 -0.052 0.000 1.084 221 K HN 0.661 nan 8.250 nan 0.000 0.463 222 T N -0.353 114.199 114.554 -0.002 0.000 2.665 222 T HA 0.186 4.536 4.350 0.000 0.000 0.303 222 T C 0.610 175.312 174.700 0.003 0.000 1.334 222 T CA -0.890 61.211 62.100 0.001 0.000 1.011 222 T CB 0.971 69.849 68.868 0.016 0.000 1.573 222 T HN 0.541 nan 8.240 nan 0.000 0.492 223 K N -0.663 119.741 120.400 0.007 0.000 2.097 223 K HA 0.166 4.486 4.320 0.000 0.000 0.205 223 K C 1.865 178.484 176.600 0.032 0.000 1.050 223 K CA 1.057 57.350 56.287 0.010 0.000 0.938 223 K CB -0.360 32.145 32.500 0.007 0.000 0.718 223 K HN 0.427 nan 8.250 nan 0.000 0.442 224 L N 0.346 121.592 121.223 0.039 0.000 2.446 224 L HA 0.121 4.461 4.340 0.000 0.000 0.219 224 L C -0.272 176.653 176.870 0.093 0.000 1.116 224 L CA 0.871 55.743 54.840 0.053 0.000 0.844 224 L CB 0.123 42.202 42.059 0.034 0.000 0.970 224 L HN 0.122 nan 8.230 nan 0.000 0.457 225 N N -1.279 117.480 118.700 0.099 0.000 2.726 225 N HA 0.263 5.003 4.740 0.000 0.000 0.253 225 N C -2.247 173.341 175.510 0.130 0.000 1.530 225 N CA -1.216 51.932 53.050 0.163 0.000 0.772 225 N CB 0.993 39.570 38.487 0.149 0.000 1.220 225 N HN -0.171 nan 8.380 nan 0.000 0.508 226 P HA -0.005 nan 4.420 nan 0.000 0.220 226 P C -0.687 176.392 177.300 -0.368 0.000 1.148 226 P CA 1.156 64.155 63.100 -0.167 0.000 0.803 226 P CB 0.086 31.644 31.700 -0.237 0.000 0.782 227 F N 0.021 120.033 119.950 0.103 0.000 2.427 227 F HA 0.299 4.826 4.527 0.000 0.000 0.348 227 F C 0.741 176.603 175.800 0.103 0.000 1.125 227 F CA -1.237 56.803 58.000 0.067 0.000 0.989 227 F CB 1.048 40.078 39.000 0.050 0.000 1.165 227 F HN -0.453 nan 8.300 nan 0.000 0.442 228 K N 3.459 123.955 120.400 0.160 0.000 2.451 228 K HA 0.209 4.529 4.320 0.000 0.000 0.280 228 K C -1.104 175.529 176.600 0.055 0.000 1.020 228 K CA 0.261 56.623 56.287 0.125 0.000 1.008 228 K CB 0.505 33.016 32.500 0.018 0.000 0.917 228 K HN 0.427 nan 8.250 nan 0.000 0.478 229 F N 2.328 122.339 119.950 0.103 0.000 2.361 229 F HA 0.195 4.722 4.527 0.000 0.000 0.364 229 F C -0.091 175.722 175.800 0.020 0.000 1.117 229 F CA -0.882 57.168 58.000 0.083 0.000 1.071 229 F CB 1.181 40.248 39.000 0.111 0.000 1.188 229 F HN 0.113 nan 8.300 nan 0.000 0.464 230 V N 2.954 122.904 119.914 0.060 0.000 2.483 230 V HA 0.602 4.722 4.120 0.000 0.000 0.295 230 V C 0.495 176.699 176.094 0.184 0.000 1.035 230 V CA -1.005 61.351 62.300 0.093 0.000 0.896 230 V CB 1.538 33.391 31.823 0.049 0.000 0.986 230 V HN 0.813 nan 8.190 nan 0.000 0.447 231 G N 3.807 112.691 108.800 0.140 0.000 2.390 231 G HA2 0.518 4.478 3.960 0.000 0.000 0.270 231 G HA3 0.518 4.478 3.960 0.000 0.000 0.270 231 G C -0.478 174.557 174.900 0.225 0.000 1.211 231 G CA -0.558 44.584 45.100 0.069 0.000 0.842 231 G HN 0.638 nan 8.290 nan 0.000 0.519 232 L N 2.249 123.588 121.223 0.193 0.000 2.360 232 L HA 0.186 4.526 4.340 0.000 0.000 0.276 232 L C 0.894 177.863 176.870 0.164 0.000 1.121 232 L CA -0.364 54.593 54.840 0.195 0.000 0.845 232 L CB 0.763 42.873 42.059 0.085 0.000 1.143 232 L HN 0.449 nan 8.230 nan 0.000 0.452 233 K N 2.843 123.264 120.400 0.036 0.000 2.414 233 K HA 0.090 4.410 4.320 0.000 0.000 0.272 233 K C -0.481 175.776 176.600 -0.572 0.000 0.993 233 K CA -0.142 55.924 56.287 -0.367 0.000 0.964 233 K CB 0.305 32.539 32.500 -0.445 0.000 0.925 233 K HN 0.582 nan 8.250 nan 0.000 0.487 234 N N 0.978 119.241 118.700 -0.727 0.000 2.404 234 N HA 0.594 5.334 4.740 0.000 0.000 0.297 234 N C -1.096 173.919 175.510 -0.824 0.000 1.163 234 N CA -0.760 51.943 53.050 -0.579 0.000 0.864 234 N CB 0.821 39.208 38.487 -0.167 0.000 1.247 234 N HN 0.226 nan 8.380 nan 0.000 0.510 235 F N -2.107 117.874 119.950 0.052 0.000 2.629 235 F HA 0.647 5.174 4.527 0.000 0.000 0.316 235 F C -2.472 173.387 175.800 0.099 0.000 1.081 235 F CA -2.452 55.585 58.000 0.062 0.000 0.954 235 F CB 0.986 40.022 39.000 0.060 0.000 1.337 235 F HN 0.255 nan 8.300 nan 0.000 0.474 236 P HA 0.203 nan 4.420 nan 0.000 0.274 236 P C -0.477 176.966 177.300 0.239 0.000 1.237 236 P CA -0.354 62.884 63.100 0.230 0.000 0.793 236 P CB 0.650 32.453 31.700 0.172 0.000 0.977 237 C N 0.189 119.635 119.300 0.244 0.000 2.492 237 C HA 0.164 4.624 4.460 0.000 0.000 0.317 237 C C 0.925 176.021 174.990 0.176 0.000 1.347 237 C CA 0.003 59.173 59.018 0.254 0.000 1.759 237 C CB -1.840 26.108 27.740 0.347 0.000 2.127 237 C HN 0.579 nan 8.230 nan 0.000 0.579 238 T N -1.399 113.240 114.554 0.142 0.000 2.913 238 T HA 0.211 4.561 4.350 0.000 0.000 0.297 238 T C -1.459 173.290 174.700 0.082 0.000 1.029 238 T CA -0.966 61.195 62.100 0.101 0.000 1.104 238 T CB 1.090 70.011 68.868 0.089 0.000 0.964 238 T HN -0.032 nan 8.240 nan 0.000 0.532 239 P HA -0.216 nan 4.420 nan 0.000 0.218 239 P C 1.463 178.787 177.300 0.040 0.000 1.154 239 P CA 1.555 64.682 63.100 0.045 0.000 0.872 239 P CB 0.109 31.829 31.700 0.034 0.000 0.790 240 E N -0.763 119.461 120.200 0.041 0.000 2.017 240 E HA -0.189 4.161 4.350 0.000 0.000 0.193 240 E C 2.219 178.839 176.600 0.032 0.000 0.997 240 E CA 1.903 58.323 56.400 0.033 0.000 0.804 240 E CB -1.054 28.667 29.700 0.034 0.000 0.757 240 E HN -0.013 nan 8.360 nan 0.000 0.448 241 S N -0.309 115.422 115.700 0.051 0.000 2.365 241 S HA -0.198 4.272 4.470 0.000 0.000 0.221 241 S C 2.003 176.615 174.600 0.020 0.000 1.037 241 S CA 1.750 59.982 58.200 0.055 0.000 1.060 241 S CB -0.607 62.658 63.200 0.108 0.000 0.974 241 S HN 0.394 nan 8.310 nan 0.000 0.427 242 L N 0.758 122.010 121.223 0.047 0.000 2.081 242 L HA -0.215 4.125 4.340 0.000 0.000 0.212 242 L C 2.819 179.691 176.870 0.002 0.000 1.080 242 L CA 1.337 56.199 54.840 0.036 0.000 0.754 242 L CB -0.904 41.205 42.059 0.085 0.000 0.893 242 L HN 0.489 nan 8.230 nan 0.000 0.433 243 C N 0.171 119.475 119.300 0.007 0.000 2.455 243 C HA -0.200 4.260 4.460 0.000 0.000 0.281 243 C C 2.423 177.396 174.990 -0.028 0.000 1.237 243 C CA 1.141 60.156 59.018 -0.004 0.000 1.726 243 C CB -0.886 26.855 27.740 0.002 0.000 2.068 243 C HN 0.562 nan 8.230 nan 0.000 0.466 244 D N 0.214 120.593 120.400 -0.036 0.000 2.158 244 D HA -0.135 4.505 4.640 0.000 0.000 0.197 244 D C 1.993 178.223 176.300 -0.116 0.000 0.995 244 D CA 1.105 55.068 54.000 -0.062 0.000 0.846 244 D CB -0.119 40.653 40.800 -0.047 0.000 0.941 244 D HN 0.242 nan 8.370 nan 0.000 0.456 245 V N 0.535 120.357 119.914 -0.153 0.000 2.255 245 V HA -0.240 3.880 4.120 0.000 0.000 0.247 245 V C 2.184 178.219 176.094 -0.099 0.000 1.051 245 V CA 1.418 63.564 62.300 -0.257 0.000 1.018 245 V CB -0.474 31.153 31.823 -0.328 0.000 0.641 245 V HN 0.294 nan 8.190 nan 0.000 0.445 246 L N -0.009 121.184 121.223 -0.048 0.000 2.633 246 L HA -0.027 4.313 4.340 0.000 0.000 0.235 246 L C 2.143 179.015 176.870 0.004 0.000 1.163 246 L CA 1.150 55.993 54.840 0.005 0.000 0.859 246 L CB -0.376 41.687 42.059 0.006 0.000 0.973 246 L HN 0.328 nan 8.230 nan 0.000 0.451 247 S N -0.912 114.765 115.700 -0.039 0.000 2.540 247 S HA 0.271 4.741 4.470 0.000 0.000 0.218 247 S C 0.868 175.407 174.600 -0.103 0.000 0.977 247 S CA -0.384 57.785 58.200 -0.053 0.000 0.918 247 S CB 0.165 63.333 63.200 -0.053 0.000 0.806 247 S HN 0.156 nan 8.310 nan 0.000 0.496 248 M N 1.710 121.214 119.600 -0.160 0.000 2.283 248 M HA 0.362 4.842 4.480 0.000 0.000 0.314 248 M C -0.573 175.460 176.300 -0.446 0.000 1.153 248 M CA -0.412 54.659 55.300 -0.382 0.000 1.084 248 M CB 0.542 32.728 32.600 -0.690 0.000 1.468 248 M HN 0.072 nan 8.290 nan 0.000 0.474 249 D N 0.456 120.520 120.400 -0.559 0.000 2.217 249 D HA 0.593 5.233 4.640 0.000 0.000 0.248 249 D C -1.304 174.514 176.300 -0.803 0.000 1.008 249 D CA 0.142 53.873 54.000 -0.448 0.000 0.914 249 D CB 1.319 41.970 40.800 -0.248 0.000 1.182 249 D HN 0.208 nan 8.370 nan 0.000 0.451 250 F N -0.063 119.747 119.950 -0.234 0.000 2.603 250 F HA 0.308 4.835 4.527 0.000 0.000 0.317 250 F C -1.468 174.040 175.800 -0.486 0.000 1.066 250 F CA -1.758 55.960 58.000 -0.469 0.000 0.941 250 F CB 1.359 39.913 39.000 -0.742 0.000 1.291 250 F HN 0.099 nan 8.300 nan 0.000 0.472 251 P HA 0.032 nan 4.420 nan 0.000 0.239 251 P C -0.958 176.317 177.300 -0.041 0.000 1.184 251 P CA 0.949 63.953 63.100 -0.161 0.000 0.760 251 P CB -0.290 31.401 31.700 -0.014 0.000 0.884 252 F N -2.017 117.988 119.950 0.091 0.000 2.754 252 F HA 0.573 5.100 4.527 0.000 0.000 0.320 252 F C -0.372 175.441 175.800 0.022 0.000 1.156 252 F CA -1.854 56.160 58.000 0.023 0.000 0.950 252 F CB 0.976 39.919 39.000 -0.094 0.000 1.388 252 F HN -0.294 nan 8.300 nan 0.000 0.485 253 E N 0.991 121.407 120.200 0.360 0.000 2.249 253 E HA 0.526 4.876 4.350 0.000 0.000 0.280 253 E C -1.348 175.380 176.600 0.213 0.000 1.016 253 E CA -0.898 55.639 56.400 0.229 0.000 0.830 253 E CB 1.965 31.739 29.700 0.125 0.000 1.081 253 E HN 0.502 nan 8.360 nan 0.000 0.395 254 V N 3.739 123.744 119.914 0.152 0.000 2.488 254 V HA -0.028 4.092 4.120 0.000 0.000 0.277 254 V C 0.632 176.735 176.094 0.015 0.000 1.046 254 V CA -0.058 62.270 62.300 0.048 0.000 0.986 254 V CB 0.952 32.767 31.823 -0.014 0.000 0.989 254 V HN 0.895 nan 8.190 nan 0.000 0.475 255 D N 2.983 123.373 120.400 -0.016 0.000 2.290 255 D HA 0.238 4.878 4.640 0.000 0.000 0.224 255 D C 0.728 177.046 176.300 0.031 0.000 0.967 255 D CA 1.611 55.655 54.000 0.072 0.000 0.893 255 D CB 0.984 41.863 40.800 0.132 0.000 1.037 255 D HN 0.710 nan 8.370 nan 0.000 0.477 256 G N -0.793 107.922 108.800 -0.143 0.000 2.494 256 G HA2 0.493 4.453 3.960 0.000 0.000 0.308 256 G HA3 0.493 4.453 3.960 0.000 0.000 0.308 256 G C -1.900 172.637 174.900 -0.605 0.000 1.263 256 G CA -0.664 44.049 45.100 -0.645 0.000 0.840 256 G HN 0.103 nan 8.290 nan 0.000 0.479 257 L N 0.476 121.202 121.223 -0.828 0.000 2.409 257 L HA 0.560 4.900 4.340 0.000 0.000 0.272 257 L C -0.627 176.037 176.870 -0.343 0.000 0.980 257 L CA -0.515 54.039 54.840 -0.478 0.000 0.826 257 L CB 2.187 43.992 42.059 -0.422 0.000 1.268 257 L HN 0.300 nan 8.230 nan 0.000 0.407 258 L N 3.411 124.572 121.223 -0.103 0.000 2.275 258 L HA 0.493 4.833 4.340 0.000 0.000 0.288 258 L C -1.057 175.822 176.870 0.015 0.000 1.046 258 L CA -0.268 54.667 54.840 0.160 0.000 0.805 258 L CB 1.107 43.407 42.059 0.403 0.000 1.193 258 L HN 0.410 nan 8.230 nan 0.000 0.426 259 F N 2.745 122.860 119.950 0.274 0.000 2.388 259 F HA 0.401 4.928 4.527 0.000 0.000 0.358 259 F C -0.370 175.752 175.800 0.537 0.000 1.122 259 F CA -0.508 57.746 58.000 0.424 0.000 1.056 259 F CB 0.850 40.015 39.000 0.274 0.000 1.155 259 F HN 0.235 nan 8.300 nan 0.000 0.461 260 Y N 1.065 121.758 120.300 0.654 0.000 2.352 260 Y HA 0.272 4.822 4.550 0.000 0.000 0.339 260 Y C 0.081 175.999 175.900 0.030 0.000 0.992 260 Y CA -0.953 57.370 58.100 0.371 0.000 1.100 260 Y CB 1.140 39.767 38.460 0.279 0.000 1.192 260 Y HN 0.531 nan 8.280 nan 0.000 0.458 261 H N 3.152 121.852 119.070 -0.616 0.000 2.848 261 H HA 0.128 4.684 4.556 0.000 0.000 0.317 261 H C 0.782 175.877 175.328 -0.390 0.000 1.046 261 H CA 0.096 55.484 56.048 -1.099 0.000 1.470 261 H CB 0.950 29.908 29.762 -1.340 0.000 1.483 261 H HN 0.695 nan 8.280 nan 0.000 0.548 262 K N 2.788 122.832 120.400 -0.593 0.000 2.218 262 K HA -0.201 4.119 4.320 0.000 0.000 0.205 262 K C 1.226 177.748 176.600 -0.130 0.000 1.046 262 K CA 1.652 57.774 56.287 -0.274 0.000 0.933 262 K CB 0.165 32.526 32.500 -0.233 0.000 0.728 262 K HN 0.764 nan 8.250 nan 0.000 0.454 263 Q N 0.076 119.867 119.800 -0.015 0.000 2.319 263 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 263 Q C -0.230 175.858 176.000 0.148 0.000 0.896 263 Q CA 0.157 56.035 55.803 0.126 0.000 0.942 263 Q CB 0.695 29.548 28.738 0.191 0.000 1.083 263 Q HN 0.181 nan 8.270 nan 0.000 0.510 264 T N 1.510 116.146 114.554 0.136 0.000 2.870 264 T HA 0.068 4.418 4.350 0.000 0.000 0.300 264 T C 0.046 174.880 174.700 0.223 0.000 0.989 264 T CA -0.294 61.866 62.100 0.100 0.000 1.139 264 T CB 0.583 69.494 68.868 0.071 0.000 0.920 264 T HN 0.136 nan 8.240 nan 0.000 0.537 265 H N 0.867 119.969 119.070 0.054 0.000 2.326 265 H HA 0.186 4.742 4.556 0.000 0.000 0.358 265 H C -0.525 174.893 175.328 0.150 0.000 1.834 265 H CA -0.667 55.433 56.048 0.085 0.000 1.427 265 H CB 0.050 29.856 29.762 0.072 0.000 1.638 265 H HN 0.666 nan 8.280 nan 0.000 0.567 266 Y N 0.945 121.363 120.300 0.197 0.000 2.587 266 Y HA 0.257 4.807 4.550 0.000 0.000 0.328 266 Y C -0.458 175.615 175.900 0.289 0.000 0.980 266 Y CA -0.750 57.468 58.100 0.197 0.000 1.272 266 Y CB 0.327 38.846 38.460 0.098 0.000 1.094 266 Y HN 0.481 nan 8.280 nan 0.000 0.503 267 S N 6.682 122.419 115.700 0.063 0.000 2.442 267 S HA 0.597 5.067 4.470 0.000 0.000 0.297 267 S C -2.981 171.643 174.600 0.040 0.000 1.131 267 S CA -1.825 56.462 58.200 0.146 0.000 1.092 267 S CB 1.395 64.656 63.200 0.102 0.000 0.998 267 S HN 0.430 nan 8.310 nan 0.000 0.478 268 P HA 0.458 nan 4.420 nan 0.000 0.268 268 P C 0.849 178.194 177.300 0.075 0.000 1.205 268 P CA 1.168 64.379 63.100 0.185 0.000 0.771 268 P CB 0.216 32.064 31.700 0.247 0.000 0.858 269 G N 1.752 110.581 108.800 0.048 0.000 2.549 269 G HA2 -0.018 3.942 3.960 0.000 0.000 0.404 269 G HA3 -0.018 3.942 3.960 0.000 0.000 0.404 269 G C -0.696 174.196 174.900 -0.014 0.000 1.292 269 G CA -0.367 44.744 45.100 0.019 0.000 0.935 269 G HN 0.623 nan 8.290 nan 0.000 0.512 270 S N -1.088 114.604 115.700 -0.014 0.000 2.565 270 S HA 0.734 5.204 4.470 0.000 0.000 0.274 270 S C 0.223 174.812 174.600 -0.018 0.000 1.309 270 S CA 0.604 58.789 58.200 -0.026 0.000 1.043 270 S CB 1.896 65.084 63.200 -0.021 0.000 0.939 270 S HN 1.884 nan 8.310 nan 0.000 0.504 271 T N 0.626 115.167 114.554 -0.022 0.000 2.900 271 T HA 0.569 4.919 4.350 0.000 0.000 0.303 271 T C -2.616 172.096 174.700 0.021 0.000 1.142 271 T CA -1.814 60.283 62.100 -0.005 0.000 1.007 271 T CB 1.551 70.408 68.868 -0.019 0.000 1.156 271 T HN 0.290 nan 8.240 nan 0.000 0.490 272 P HA 0.210 nan 4.420 nan 0.000 0.227 272 P C 1.188 178.597 177.300 0.181 0.000 1.161 272 P CA 0.218 63.376 63.100 0.097 0.000 0.788 272 P CB 0.081 31.831 31.700 0.083 0.000 0.822 273 L N -1.062 120.228 121.223 0.112 0.000 2.610 273 L HA 0.039 4.379 4.340 0.000 0.000 0.232 273 L C 0.891 177.838 176.870 0.129 0.000 1.149 273 L CA 0.646 55.545 54.840 0.098 0.000 0.872 273 L CB -0.475 41.549 42.059 -0.057 0.000 0.992 273 L HN -0.108 nan 8.230 nan 0.000 0.447 274 V N -1.418 118.579 119.914 0.139 0.000 2.808 274 V HA 0.908 5.028 4.120 0.000 0.000 0.308 274 V C -0.191 176.002 176.094 0.164 0.000 1.099 274 V CA -0.224 62.139 62.300 0.104 0.000 0.920 274 V CB 1.691 33.245 31.823 -0.447 0.000 1.014 274 V HN 0.037 nan 8.190 nan 0.000 0.425 275 G N 5.049 114.022 108.800 0.289 0.000 2.600 275 G HA2 0.669 4.629 3.960 0.000 0.000 0.303 275 G HA3 0.669 4.629 3.960 0.000 0.000 0.303 275 G C -1.747 173.380 174.900 0.377 0.000 1.253 275 G CA -0.738 44.502 45.100 0.233 0.000 0.974 275 G HN 1.062 nan 8.290 nan 0.000 0.483 276 W N 1.473 122.799 121.300 0.043 0.000 2.883 276 W HA 0.717 5.377 4.660 0.000 0.000 0.335 276 W C -2.239 174.326 176.519 0.076 0.000 1.083 276 W CA -0.767 56.578 57.345 -0.000 0.000 1.233 276 W CB 1.538 30.819 29.460 -0.298 0.000 1.412 276 W HN 0.400 nan 8.180 nan 0.000 0.490 277 L N 5.739 126.693 121.223 -0.448 0.000 2.434 277 L HA 0.539 4.879 4.340 0.000 0.000 0.260 277 L C 0.146 176.589 176.870 -0.712 0.000 0.983 277 L CA -1.234 53.410 54.840 -0.325 0.000 0.820 277 L CB 2.218 44.270 42.059 -0.012 0.000 1.361 277 L HN 0.346 nan 8.230 nan 0.000 0.410 278 R N 1.484 121.714 120.500 -0.449 0.000 2.500 278 R HA 0.284 4.624 4.340 0.000 0.000 0.275 278 R C -1.818 174.222 176.300 -0.433 0.000 1.051 278 R CA -2.068 53.749 56.100 -0.472 0.000 1.088 278 R CB 0.581 30.643 30.300 -0.396 0.000 1.063 278 R HN 0.263 nan 8.270 nan 0.000 0.511 279 P HA -0.194 nan 4.420 nan 0.000 0.216 279 P C 1.122 178.381 177.300 -0.069 0.000 1.154 279 P CA 1.666 64.694 63.100 -0.121 0.000 0.865 279 P CB -0.182 31.507 31.700 -0.018 0.000 0.789 280 Y N -2.074 118.234 120.300 0.014 0.000 2.293 280 Y HA 0.007 4.558 4.550 0.000 0.000 0.291 280 Y C 2.080 177.994 175.900 0.025 0.000 1.137 280 Y CA 0.744 58.856 58.100 0.020 0.000 1.202 280 Y CB -1.813 36.661 38.460 0.023 0.000 0.990 280 Y HN -0.166 nan 8.280 nan 0.000 0.537 281 M N -0.017 119.336 119.600 -0.411 0.000 2.446 281 M HA -0.128 4.352 4.480 0.000 0.000 0.263 281 M C 1.934 178.202 176.300 -0.053 0.000 1.066 281 M CA 0.895 56.092 55.300 -0.172 0.000 1.087 281 M CB -0.252 32.206 32.600 -0.236 0.000 1.406 281 M HN 0.301 nan 8.290 nan 0.000 0.459 282 V N -1.007 118.876 119.914 -0.051 0.000 2.323 282 V HA -0.196 3.924 4.120 0.000 0.000 0.244 282 V C 2.264 178.363 176.094 0.008 0.000 1.041 282 V CA 1.961 64.258 62.300 -0.005 0.000 1.025 282 V CB -0.098 31.745 31.823 0.034 0.000 0.656 282 V HN 0.441 nan 8.190 nan 0.000 0.451 283 S N -0.779 114.935 115.700 0.023 0.000 2.595 283 S HA -0.097 4.373 4.470 0.000 0.000 0.235 283 S C 0.796 175.406 174.600 0.017 0.000 0.974 283 S CA 0.705 58.920 58.200 0.025 0.000 0.942 283 S CB -0.404 62.817 63.200 0.035 0.000 0.766 283 S HN 0.587 nan 8.310 nan 0.000 0.536 284 D N 0.604 121.012 120.400 0.013 0.000 3.068 284 D HA 0.335 4.975 4.640 0.000 0.000 0.327 284 D C 0.459 176.751 176.300 -0.013 0.000 1.361 284 D CA 0.020 54.022 54.000 0.003 0.000 0.877 284 D CB 1.183 41.990 40.800 0.012 0.000 1.088 284 D HN 0.215 nan 8.370 nan 0.000 0.489 285 V N -0.567 119.334 119.914 -0.023 0.000 3.442 285 V HA 0.227 4.347 4.120 0.000 0.000 0.205 285 V C 0.452 176.524 176.094 -0.037 0.000 1.320 285 V CA -0.050 62.225 62.300 -0.042 0.000 1.306 285 V CB 0.753 32.528 31.823 -0.080 0.000 1.267 285 V HN 0.270 nan 8.190 nan 0.000 0.538 286 L N -0.631 120.573 121.223 -0.032 0.000 2.392 286 L HA 0.924 5.264 4.340 0.000 0.000 0.262 286 L C -0.709 176.159 176.870 -0.003 0.000 1.498 286 L CA -0.146 54.683 54.840 -0.018 0.000 0.820 286 L CB 0.655 42.700 42.059 -0.023 0.000 0.990 286 L HN 0.186 nan 8.230 nan 0.000 0.520 287 G N 0.146 108.948 108.800 0.002 0.000 2.725 287 G HA2 0.611 4.571 3.960 0.000 0.000 0.288 287 G HA3 0.611 4.571 3.960 0.000 0.000 0.288 287 G C -0.004 174.902 174.900 0.010 0.000 1.399 287 G CA -0.029 45.078 45.100 0.011 0.000 0.859 287 G HN 0.682 nan 8.290 nan 0.000 0.479 288 V N -3.756 116.165 119.914 0.012 0.000 3.426 288 V HA 0.652 4.772 4.120 0.000 0.000 0.279 288 V C 1.123 177.223 176.094 0.010 0.000 1.544 288 V CA 0.848 63.154 62.300 0.010 0.000 1.017 288 V CB -0.236 31.592 31.823 0.008 0.000 0.821 288 V HN 1.360 nan 8.190 nan 0.000 0.432 289 A N 0.516 123.343 122.820 0.012 0.000 2.483 289 A HA 0.571 4.892 4.320 0.000 0.000 0.238 289 A C 0.696 178.289 177.584 0.015 0.000 1.070 289 A CA 1.078 53.122 52.037 0.011 0.000 0.770 289 A CB 0.873 19.879 19.000 0.010 0.000 1.008 289 A HN 0.965 nan 8.150 nan 0.000 0.497 290 V N 1.646 121.568 119.914 0.013 0.000 3.443 290 V HA 0.054 4.175 4.120 0.000 0.000 0.277 290 V C -1.340 174.763 176.094 0.014 0.000 1.648 290 V CA 0.445 62.754 62.300 0.015 0.000 1.058 290 V CB -0.001 31.829 31.823 0.011 0.000 0.877 290 V HN 0.814 nan 8.190 nan 0.000 0.417 291 P HA 0.330 nan 4.420 nan 0.000 0.220 291 P C 1.052 178.358 177.300 0.011 0.000 1.154 291 P CA 1.016 64.121 63.100 0.007 0.000 0.837 291 P CB 0.168 31.868 31.700 0.001 0.000 0.815 292 A N 0.448 123.277 122.820 0.014 0.000 2.325 292 A HA 0.395 4.715 4.320 0.000 0.000 0.283 292 A C 1.175 178.776 177.584 0.029 0.000 1.211 292 A CA 0.597 52.646 52.037 0.020 0.000 0.850 292 A CB -0.935 18.081 19.000 0.026 0.000 1.122 292 A HN 0.207 nan 8.150 nan 0.000 0.515 293 G N -0.795 108.027 108.800 0.037 0.000 4.637 293 G HA2 0.487 4.447 3.960 0.000 0.000 0.308 293 G HA3 0.487 4.447 3.960 0.000 0.000 0.308 293 G C -1.738 173.200 174.900 0.062 0.000 1.377 293 G CA -0.139 44.987 45.100 0.043 0.000 1.176 293 G HN 0.552 nan 8.290 nan 0.000 0.601 294 P HA 0.304 nan 4.420 nan 0.000 0.290 294 P C 0.425 177.825 177.300 0.166 0.000 1.519 294 P CA -0.419 62.747 63.100 0.110 0.000 1.189 294 P CB 0.723 32.477 31.700 0.089 0.000 1.569 295 L N -0.004 121.281 121.223 0.104 0.000 2.439 295 L HA 0.201 4.541 4.340 0.000 0.000 0.269 295 L C 1.260 178.105 176.870 -0.042 0.000 1.179 295 L CA -0.150 54.730 54.840 0.066 0.000 0.828 295 L CB 0.236 42.305 42.059 0.017 0.000 1.106 295 L HN -0.027 nan 8.230 nan 0.000 0.467 296 T N 1.379 115.756 114.554 -0.295 0.000 2.854 296 T HA -0.011 4.339 4.350 0.000 0.000 0.336 296 T C 0.748 175.289 174.700 -0.265 0.000 1.095 296 T CA -0.059 61.662 62.100 -0.632 0.000 1.118 296 T CB 0.310 68.670 68.868 -0.847 0.000 1.025 296 T HN 0.864 nan 8.240 nan 0.000 0.549 348 S N 0.621 116.343 115.700 0.037 0.000 2.671 348 S HA 0.795 5.265 4.470 0.000 0.000 0.299 348 S C -0.884 173.765 174.600 0.081 0.000 1.116 348 S CA -0.597 57.636 58.200 0.054 0.000 0.912 348 S CB 1.651 64.873 63.200 0.036 0.000 1.130 348 S HN 0.317 nan 8.310 nan 0.000 0.501 349 H N 0.139 119.207 119.070 -0.005 0.000 2.488 349 H HA 0.717 5.273 4.556 0.000 0.000 0.347 349 H C -0.666 174.651 175.328 -0.019 0.000 1.174 349 H CA 0.454 56.497 56.048 -0.008 0.000 1.307 349 H CB 1.369 31.125 29.762 -0.009 0.000 1.517 349 H HN 0.695 nan 8.280 nan 0.000 0.554 350 S N 3.540 118.848 115.700 -0.653 0.000 2.277 350 S HA 0.193 4.663 4.470 0.000 0.000 0.230 350 S C -2.574 171.734 174.600 -0.487 0.000 0.893 350 S CA -0.806 57.141 58.200 -0.421 0.000 1.044 350 S CB 0.447 63.514 63.200 -0.221 0.000 1.252 350 S HN 0.740 nan 8.310 nan 0.000 0.393 351 P HA 0.379 nan 4.420 nan 0.000 0.281 351 P C -0.802 176.393 177.300 -0.175 0.000 1.291 351 P CA 0.140 63.116 63.100 -0.207 0.000 0.906 351 P CB 0.200 31.879 31.700 -0.036 0.000 1.388 352 D N 0.358 120.567 120.400 -0.318 0.000 2.198 352 D HA 0.354 4.994 4.640 0.000 0.000 0.247 352 D C -0.083 175.866 176.300 -0.586 0.000 1.010 352 D CA -0.029 53.806 54.000 -0.275 0.000 0.880 352 D CB 1.060 41.769 40.800 -0.150 0.000 1.209 352 D HN 0.132 nan 8.370 nan 0.000 0.451 353 H N 0.343 119.405 119.070 -0.014 0.000 2.966 353 H HA 0.330 4.886 4.556 0.000 0.000 0.347 353 H C -2.298 173.026 175.328 -0.007 0.000 1.048 353 H CA -1.094 54.946 56.048 -0.013 0.000 1.295 353 H CB 1.650 31.403 29.762 -0.016 0.000 1.744 353 H HN 0.170 nan 8.280 nan 0.000 0.513 354 P HA 0.210 nan 4.420 nan 0.000 0.280 354 P C 1.102 178.433 177.300 0.052 0.000 1.244 354 P CA -0.348 62.784 63.100 0.053 0.000 0.784 354 P CB 1.246 32.966 31.700 0.033 0.000 0.913 355 G N 0.807 109.629 108.800 0.036 0.000 2.408 355 G HA2 0.009 3.970 3.960 0.000 0.000 0.213 355 G HA3 0.009 3.970 3.960 0.000 0.000 0.213 355 G C 0.156 175.067 174.900 0.018 0.000 1.177 355 G CA 0.354 45.469 45.100 0.025 0.000 0.802 355 G HN 0.729 nan 8.290 nan 0.000 0.533 356 C N -0.446 118.864 119.300 0.016 0.000 2.614 356 C HA 0.916 5.376 4.460 0.000 0.000 0.320 356 C C -0.875 174.122 174.990 0.012 0.000 1.200 356 C CA -1.559 57.467 59.018 0.012 0.000 1.700 356 C CB 0.707 28.452 27.740 0.008 0.000 2.275 356 C HN 0.541 nan 8.230 nan 0.000 0.492 357 L N 1.302 122.530 121.223 0.010 0.000 2.614 357 L HA 0.830 5.170 4.340 0.000 0.000 0.264 357 L C -0.675 176.199 176.870 0.006 0.000 0.940 357 L CA -0.835 54.011 54.840 0.009 0.000 0.903 357 L CB 1.309 43.375 42.059 0.011 0.000 1.306 357 L HN 1.036 nan 8.230 nan 0.000 0.410 358 M N 0.820 120.423 119.600 0.005 0.000 2.221 358 M HA 0.656 5.136 4.480 0.000 0.000 0.259 358 M C -0.337 175.965 176.300 0.003 0.000 1.001 358 M CA -0.402 54.900 55.300 0.004 0.000 1.009 358 M CB 2.010 34.612 32.600 0.003 0.000 1.939 358 M HN 0.697 nan 8.290 nan 0.000 0.477 359 E N 2.729 122.931 120.200 0.003 0.000 2.252 359 E HA -0.202 4.149 4.350 0.000 0.000 0.218 359 E C -0.702 175.899 176.600 0.002 0.000 1.253 359 E CA 1.629 58.030 56.400 0.002 0.000 0.705 359 E CB -1.146 28.555 29.700 0.002 0.000 1.172 359 E HN 1.047 nan 8.360 nan 0.000 0.369 360 N N 0.000 118.701 118.700 0.002 0.000 1.763 360 N HA 0.000 4.740 4.740 0.000 0.000 0.220 360 N CA 0.000 53.050 53.050 0.001 0.000 0.885 360 N CB 0.000 38.487 38.487 0.000 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667