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 3nc0_1_B DATA FIRST_RESID 3 DATA SEQUENCE PLQLPPLERL TLSQDLNSTA APHPRLSQYK SKYSSLEQSE RRRRLLELQK DATA SEQUENCE SKRLDYVNHA RRLAEDDWTG MXXXXXXXXX XXXXXXXXVK 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 XXXGSSHSPD 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 0.000 177.304 177.300 0.006 0.000 1.155 3 P CA 0.000 63.103 63.100 0.006 0.000 0.800 3 P CB 0.000 31.703 31.700 0.005 0.000 0.726 4 L N -1.065 120.162 121.223 0.007 0.000 2.513 4 L HA 0.707 5.047 4.340 0.000 0.000 0.261 4 L C -1.538 175.338 176.870 0.009 0.000 0.945 4 L CA -0.605 54.239 54.840 0.008 0.000 0.848 4 L CB 2.669 44.732 42.059 0.007 0.000 1.334 4 L HN 0.083 nan 8.230 nan 0.000 0.407 5 Q N 4.851 124.657 119.800 0.010 0.000 2.907 5 Q HA 0.519 4.859 4.340 0.000 0.000 0.262 5 Q C -1.368 174.639 176.000 0.013 0.000 0.997 5 Q CA -0.680 55.129 55.803 0.012 0.000 0.797 5 Q CB 1.280 30.024 28.738 0.011 0.000 1.228 5 Q HN 0.677 nan 8.270 nan 0.000 0.466 6 L N 1.121 122.352 121.223 0.013 0.000 2.379 6 L HA 0.566 4.906 4.340 0.000 0.000 0.269 6 L C -1.803 175.078 176.870 0.017 0.000 1.084 6 L CA -2.271 52.577 54.840 0.014 0.000 0.802 6 L CB -0.135 41.931 42.059 0.012 0.000 1.175 6 L HN 0.260 nan 8.230 nan 0.000 0.448 7 P HA 0.058 nan 4.420 nan 0.000 0.266 7 P C -2.321 174.994 177.300 0.025 0.000 1.193 7 P CA -0.650 62.463 63.100 0.022 0.000 0.770 7 P CB -0.226 31.485 31.700 0.019 0.000 0.836 8 P HA 0.112 nan 4.420 nan 0.000 0.220 8 P C 0.777 178.097 177.300 0.033 0.000 1.806 8 P CA -0.021 63.103 63.100 0.039 0.000 0.976 8 P CB 0.046 31.785 31.700 0.065 0.000 1.952 9 L N 0.828 122.064 121.223 0.021 0.000 2.261 9 L HA -0.211 4.130 4.340 0.000 0.000 0.216 9 L C 1.564 178.437 176.870 0.005 0.000 1.114 9 L CA 1.681 56.531 54.840 0.015 0.000 0.777 9 L CB -0.183 41.883 42.059 0.012 0.000 0.910 9 L HN 0.135 nan 8.230 nan 0.000 0.440 10 E N 0.027 120.224 120.200 -0.004 0.000 2.204 10 E HA -0.238 4.112 4.350 0.000 0.000 0.195 10 E C 1.884 178.446 176.600 -0.063 0.000 0.990 10 E CA 1.153 57.534 56.400 -0.030 0.000 0.821 10 E CB -0.235 29.443 29.700 -0.037 0.000 0.750 10 E HN 0.591 nan 8.360 nan 0.000 0.477 11 R N 0.636 121.108 120.500 -0.047 0.000 2.297 11 R HA 0.117 4.457 4.340 0.000 0.000 0.197 11 R C 0.356 176.656 176.300 0.001 0.000 0.943 11 R CA -0.256 55.802 56.100 -0.071 0.000 1.038 11 R CB -0.336 30.003 30.300 0.065 0.000 0.957 11 R HN 0.069 nan 8.270 nan 0.000 0.484 12 L N 2.242 123.471 121.223 0.010 0.000 2.562 12 L HA 0.141 4.482 4.340 0.000 0.000 0.271 12 L C -1.204 175.672 176.870 0.010 0.000 1.167 12 L CA 1.263 56.115 54.840 0.019 0.000 0.917 12 L CB 0.698 42.767 42.059 0.016 0.000 1.187 12 L HN 0.217 nan 8.230 nan 0.000 0.482 13 T N 5.833 120.399 114.554 0.021 0.000 2.956 13 T HA 0.353 4.703 4.350 0.000 0.000 0.312 13 T C 0.964 175.678 174.700 0.022 0.000 1.151 13 T CA -0.563 61.547 62.100 0.017 0.000 1.024 13 T CB 1.424 70.300 68.868 0.013 0.000 1.140 13 T HN 0.516 nan 8.240 nan 0.000 0.473 14 L N 1.172 122.405 121.223 0.017 0.000 2.202 14 L HA 0.151 4.491 4.340 0.000 0.000 0.205 14 L C 1.445 178.325 176.870 0.018 0.000 1.083 14 L CA 0.535 55.385 54.840 0.016 0.000 0.790 14 L CB -0.009 42.057 42.059 0.012 0.000 0.942 14 L HN 0.683 nan 8.230 nan 0.000 0.452 15 S N -1.806 113.905 115.700 0.018 0.000 2.739 15 S HA 0.231 4.701 4.470 0.000 0.000 0.306 15 S C -0.073 174.542 174.600 0.025 0.000 1.115 15 S CA -0.710 57.501 58.200 0.019 0.000 0.985 15 S CB 1.743 64.951 63.200 0.015 0.000 1.133 15 S HN 0.134 nan 8.310 nan 0.000 0.541 16 Q N 0.190 120.006 119.800 0.026 0.000 2.302 16 Q HA 0.198 4.539 4.340 0.000 0.000 0.332 16 Q C -1.246 174.773 176.000 0.031 0.000 0.913 16 Q CA -0.394 55.429 55.803 0.034 0.000 1.098 16 Q CB -0.131 28.628 28.738 0.034 0.000 1.236 16 Q HN 0.597 nan 8.270 nan 0.000 0.436 17 D N 1.421 121.836 120.400 0.026 0.000 2.325 17 D HA 0.174 4.814 4.640 0.000 0.000 0.251 17 D C -0.197 176.122 176.300 0.032 0.000 1.196 17 D CA 0.023 54.038 54.000 0.024 0.000 0.866 17 D CB 0.939 41.748 40.800 0.014 0.000 1.101 17 D HN 0.365 nan 8.370 nan 0.000 0.476 18 L N 2.846 124.091 121.223 0.037 0.000 2.410 18 L HA 0.122 4.462 4.340 0.000 0.000 0.273 18 L C 0.661 177.564 176.870 0.055 0.000 1.152 18 L CA -0.283 54.584 54.840 0.045 0.000 0.855 18 L CB -0.139 41.947 42.059 0.046 0.000 1.129 18 L HN 0.480 nan 8.230 nan 0.000 0.463 19 N N 0.732 119.472 118.700 0.066 0.000 2.725 19 N HA -0.204 4.537 4.740 0.000 0.000 0.251 19 N C -0.097 175.502 175.510 0.149 0.000 1.031 19 N CA 0.502 53.618 53.050 0.111 0.000 0.720 19 N CB -0.702 37.851 38.487 0.110 0.000 0.930 19 N HN 0.630 nan 8.380 nan 0.000 0.543 20 S N -0.198 115.564 115.700 0.104 0.000 2.549 20 S HA 0.113 4.584 4.470 0.000 0.000 0.286 20 S C 1.710 176.364 174.600 0.090 0.000 1.314 20 S CA 0.309 58.542 58.200 0.056 0.000 1.062 20 S CB 0.619 63.841 63.200 0.037 0.000 0.865 20 S HN 0.385 nan 8.310 nan 0.000 0.498 21 T N 2.657 117.142 114.554 -0.116 0.000 3.118 21 T HA 0.129 4.480 4.350 0.000 0.000 0.260 21 T C 1.712 176.403 174.700 -0.015 0.000 1.139 21 T CA 0.541 62.489 62.100 -0.253 0.000 1.085 21 T CB -0.287 68.203 68.868 -0.629 0.000 0.934 21 T HN 0.654 nan 8.240 nan 0.000 0.518 22 A N 1.304 124.130 122.820 0.009 0.000 2.015 22 A HA 0.561 4.881 4.320 0.000 0.000 0.219 22 A C 1.510 179.153 177.584 0.098 0.000 1.163 22 A CA 0.810 52.865 52.037 0.031 0.000 0.646 22 A CB -0.666 18.342 19.000 0.013 0.000 0.806 22 A HN 0.801 nan 8.150 nan 0.000 0.448 23 A N -0.678 122.239 122.820 0.161 0.000 2.330 23 A HA 0.693 5.013 4.320 0.000 0.000 0.329 23 A C -2.765 175.002 177.584 0.305 0.000 1.135 23 A CA -1.979 50.162 52.037 0.173 0.000 0.817 23 A CB 0.383 19.446 19.000 0.106 0.000 1.269 23 A HN 0.117 nan 8.150 nan 0.000 0.469 24 P HA 0.102 nan 4.420 nan 0.000 0.270 24 P C -0.224 177.062 177.300 -0.023 0.000 1.227 24 P CA 0.233 63.434 63.100 0.168 0.000 0.788 24 P CB 0.141 31.884 31.700 0.071 0.000 0.926 25 H N 2.341 121.095 119.070 -0.525 0.000 3.119 25 H HA -0.070 4.487 4.556 0.000 0.000 0.334 25 H C -1.264 173.801 175.328 -0.438 0.000 1.042 25 H CA -0.006 55.467 56.048 -0.957 0.000 1.354 25 H CB 0.062 29.229 29.762 -0.993 0.000 1.285 25 H HN 0.342 nan 8.280 nan 0.000 0.601 26 P HA -0.053 nan 4.420 nan 0.000 0.239 26 P C 0.807 178.025 177.300 -0.137 0.000 1.184 26 P CA 0.971 63.956 63.100 -0.191 0.000 0.760 26 P CB 0.176 31.771 31.700 -0.176 0.000 0.884 27 R N -0.816 119.647 120.500 -0.062 0.000 2.334 27 R HA 0.162 4.502 4.340 0.000 0.000 0.216 27 R C 1.306 177.419 176.300 -0.312 0.000 0.905 27 R CA 0.104 56.018 56.100 -0.309 0.000 1.064 27 R CB -0.111 29.994 30.300 -0.325 0.000 1.046 27 R HN 0.167 nan 8.270 nan 0.000 0.508 28 L N -0.902 120.208 121.223 -0.188 0.000 2.488 28 L HA 0.170 4.510 4.340 0.000 0.000 0.186 28 L C 1.927 178.739 176.870 -0.097 0.000 1.124 28 L CA 1.122 55.878 54.840 -0.140 0.000 0.838 28 L CB -0.542 41.455 42.059 -0.104 0.000 1.107 28 L HN -0.003 nan 8.230 nan 0.000 0.494 29 S N -0.310 115.345 115.700 -0.073 0.000 2.521 29 S HA -0.178 4.292 4.470 0.000 0.000 0.246 29 S C 0.470 175.049 174.600 -0.035 0.000 1.059 29 S CA 1.575 59.747 58.200 -0.046 0.000 1.302 29 S CB -0.319 62.855 63.200 -0.043 0.000 1.216 29 S HN 0.583 nan 8.310 nan 0.000 0.421 30 Q N -1.415 118.368 119.800 -0.028 0.000 2.389 30 Q HA 0.362 4.702 4.340 0.000 0.000 0.277 30 Q C 0.079 176.101 176.000 0.038 0.000 1.082 30 Q CA -0.574 55.238 55.803 0.014 0.000 0.810 30 Q CB 0.853 29.608 28.738 0.027 0.000 1.374 30 Q HN 0.588 nan 8.270 nan 0.000 0.422 31 Y N 2.168 122.465 120.300 -0.005 0.000 2.006 31 Y HA -0.242 4.309 4.550 0.000 0.000 0.266 31 Y C 1.521 177.422 175.900 0.001 0.000 1.133 31 Y CA 1.840 59.938 58.100 -0.003 0.000 1.098 31 Y CB 0.310 38.769 38.460 -0.002 0.000 0.969 31 Y HN 0.440 nan 8.280 nan 0.000 0.482 32 K N 0.881 121.449 120.400 0.282 0.000 2.632 32 K HA -0.021 4.300 4.320 0.000 0.000 0.196 32 K C 0.953 177.611 176.600 0.096 0.000 1.023 32 K CA 0.637 57.025 56.287 0.168 0.000 1.098 32 K CB -0.037 32.532 32.500 0.115 0.000 0.862 32 K HN 0.331 nan 8.250 nan 0.000 0.504 33 S N 0.211 115.950 115.700 0.065 0.000 3.938 33 S HA -0.276 4.194 4.470 0.000 0.000 0.624 33 S C 0.364 174.956 174.600 -0.013 0.000 2.186 33 S CA 1.481 59.684 58.200 0.005 0.000 4.144 33 S CB -0.245 62.946 63.200 -0.015 0.000 0.230 33 S HN 0.459 nan 8.310 nan 0.000 0.755 34 K N -1.121 119.238 120.400 -0.069 0.000 1.966 34 K HA 0.487 4.807 4.320 0.000 0.000 0.252 34 K C 1.059 177.636 176.600 -0.037 0.000 1.033 34 K CA -0.150 56.014 56.287 -0.206 0.000 1.000 34 K CB -0.176 32.031 32.500 -0.490 0.000 1.778 34 K HN 0.516 nan 8.250 nan 0.000 0.750 35 Y N 0.597 120.912 120.300 0.025 0.000 2.206 35 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 35 Y C 1.797 177.711 175.900 0.024 0.000 1.123 35 Y CA 0.295 58.409 58.100 0.023 0.000 1.142 35 Y CB -0.615 37.856 38.460 0.019 0.000 1.006 35 Y HN 0.199 nan 8.280 nan 0.000 0.518 36 S N -0.109 115.657 115.700 0.109 0.000 2.768 36 S HA 0.178 4.648 4.470 0.000 0.000 0.246 36 S C 0.352 174.978 174.600 0.044 0.000 1.006 36 S CA -0.100 58.143 58.200 0.072 0.000 1.075 36 S CB -0.509 62.722 63.200 0.053 0.000 0.786 36 S HN 0.235 nan 8.310 nan 0.000 0.468 37 S N 1.109 116.836 115.700 0.046 0.000 2.538 37 S HA 0.737 5.208 4.470 0.000 0.000 0.288 37 S C -0.711 173.919 174.600 0.049 0.000 1.108 37 S CA -0.743 57.479 58.200 0.036 0.000 0.971 37 S CB 0.665 63.871 63.200 0.010 0.000 1.041 37 S HN 0.302 nan 8.310 nan 0.000 0.483 38 L N 3.024 124.274 121.223 0.046 0.000 2.271 38 L HA 0.633 4.973 4.340 0.000 0.000 0.265 38 L C 0.919 177.816 176.870 0.046 0.000 1.013 38 L CA -0.585 54.285 54.840 0.049 0.000 0.820 38 L CB 1.729 43.817 42.059 0.048 0.000 1.352 38 L HN 0.807 nan 8.230 nan 0.000 0.443 39 E N -0.211 120.019 120.200 0.050 0.000 2.541 39 E HA 0.017 4.367 4.350 0.000 0.000 0.219 39 E C -0.377 176.248 176.600 0.043 0.000 0.922 39 E CA -0.050 56.382 56.400 0.053 0.000 1.095 39 E CB 0.810 30.549 29.700 0.065 0.000 1.112 39 E HN 0.512 nan 8.360 nan 0.000 0.516 40 Q N 0.751 120.575 119.800 0.040 0.000 2.506 40 Q HA 0.311 4.651 4.340 0.000 0.000 0.242 40 Q C -0.267 175.757 176.000 0.040 0.000 1.060 40 Q CA -0.279 55.545 55.803 0.035 0.000 0.826 40 Q CB 1.490 30.248 28.738 0.033 0.000 1.169 40 Q HN -0.127 nan 8.270 nan 0.000 0.521 41 S N 1.810 117.534 115.700 0.040 0.000 2.527 41 S HA -0.102 4.368 4.470 0.000 0.000 0.222 41 S C 1.232 175.870 174.600 0.064 0.000 0.985 41 S CA 0.681 58.913 58.200 0.054 0.000 0.921 41 S CB 0.204 63.437 63.200 0.056 0.000 0.772 41 S HN 0.752 nan 8.310 nan 0.000 0.529 42 E N 1.976 122.206 120.200 0.051 0.000 1.997 42 E HA -0.257 4.093 4.350 0.000 0.000 0.201 42 E C 2.208 178.843 176.600 0.058 0.000 1.011 42 E CA 1.209 57.644 56.400 0.059 0.000 0.847 42 E CB -0.148 29.578 29.700 0.043 0.000 0.787 42 E HN 0.128 nan 8.360 nan 0.000 0.472 43 R N 0.691 121.217 120.500 0.044 0.000 2.096 43 R HA -0.156 4.184 4.340 0.000 0.000 0.240 43 R C 2.378 178.698 176.300 0.034 0.000 1.139 43 R CA 2.139 58.260 56.100 0.036 0.000 0.952 43 R CB -0.422 29.896 30.300 0.030 0.000 0.854 43 R HN 0.210 nan 8.270 nan 0.000 0.436 44 R N -0.385 120.138 120.500 0.038 0.000 2.117 44 R HA -0.109 4.231 4.340 0.000 0.000 0.243 44 R C 2.426 178.745 176.300 0.031 0.000 1.143 44 R CA 2.014 58.135 56.100 0.035 0.000 0.968 44 R CB -0.317 30.007 30.300 0.040 0.000 0.863 44 R HN 0.243 nan 8.270 nan 0.000 0.444 45 R N 0.031 120.555 120.500 0.040 0.000 2.083 45 R HA -0.142 4.198 4.340 0.000 0.000 0.237 45 R C 2.418 178.702 176.300 -0.027 0.000 1.137 45 R CA 1.673 57.784 56.100 0.018 0.000 0.951 45 R CB -0.354 29.987 30.300 0.069 0.000 0.851 45 R HN 0.201 nan 8.270 nan 0.000 0.434 46 R N 0.869 121.365 120.500 -0.007 0.000 2.096 46 R HA -0.150 4.190 4.340 0.000 0.000 0.235 46 R C 2.158 178.456 176.300 -0.004 0.000 1.127 46 R CA 1.290 57.382 56.100 -0.012 0.000 0.968 46 R CB -0.267 30.040 30.300 0.012 0.000 0.861 46 R HN 0.149 nan 8.270 nan 0.000 0.440 47 L N 1.157 122.385 121.223 0.008 0.000 2.056 47 L HA -0.089 4.251 4.340 0.000 0.000 0.207 47 L C 2.047 178.926 176.870 0.014 0.000 1.078 47 L CA 1.571 56.419 54.840 0.013 0.000 0.749 47 L CB -0.349 41.720 42.059 0.018 0.000 0.901 47 L HN 0.238 nan 8.230 nan 0.000 0.433 48 L N -0.974 120.256 121.223 0.011 0.000 2.093 48 L HA -0.161 4.179 4.340 0.000 0.000 0.208 48 L C 2.453 179.335 176.870 0.020 0.000 1.085 48 L CA 1.230 56.081 54.840 0.018 0.000 0.755 48 L CB -0.473 41.595 42.059 0.016 0.000 0.904 48 L HN 0.350 nan 8.230 nan 0.000 0.435 49 E N -0.093 120.099 120.200 -0.013 0.000 2.107 49 E HA -0.209 4.141 4.350 0.000 0.000 0.191 49 E C 2.136 178.746 176.600 0.017 0.000 0.982 49 E CA 0.723 57.114 56.400 -0.015 0.000 0.809 49 E CB -0.033 29.612 29.700 -0.091 0.000 0.756 49 E HN 0.274 nan 8.360 nan 0.000 0.459 50 L N 1.271 122.501 121.223 0.012 0.000 2.046 50 L HA -0.209 4.132 4.340 0.000 0.000 0.208 50 L C 2.370 179.259 176.870 0.032 0.000 1.077 50 L CA 1.574 56.426 54.840 0.021 0.000 0.747 50 L CB -0.133 41.936 42.059 0.016 0.000 0.896 50 L HN -0.009 nan 8.230 nan 0.000 0.432 51 Q N 0.231 120.050 119.800 0.033 0.000 2.443 51 Q HA -0.147 4.193 4.340 0.000 0.000 0.213 51 Q C 0.084 176.116 176.000 0.054 0.000 0.982 51 Q CA 0.750 56.575 55.803 0.037 0.000 0.894 51 Q CB -0.246 28.513 28.738 0.035 0.000 0.947 51 Q HN 0.116 nan 8.270 nan 0.000 0.480 52 K N 1.363 121.811 120.400 0.079 0.000 2.319 52 K HA 0.055 4.376 4.320 0.000 0.000 0.277 52 K C -0.396 176.257 176.600 0.088 0.000 1.111 52 K CA 0.380 56.744 56.287 0.129 0.000 1.093 52 K CB -0.538 32.088 32.500 0.210 0.000 0.910 52 K HN 0.363 nan 8.250 nan 0.000 0.452 53 S N 1.791 117.519 115.700 0.047 0.000 2.661 53 S HA 0.521 4.991 4.470 0.000 0.000 0.268 53 S C -1.170 173.423 174.600 -0.013 0.000 1.162 53 S CA -1.165 57.047 58.200 0.019 0.000 0.817 53 S CB 1.471 64.680 63.200 0.016 0.000 1.141 53 S HN 0.316 nan 8.310 nan 0.000 0.477 54 K N 0.750 121.141 120.400 -0.015 0.000 2.464 54 K HA 0.479 4.800 4.320 0.000 0.000 0.252 54 K C -0.017 176.570 176.600 -0.022 0.000 1.000 54 K CA -0.768 55.509 56.287 -0.016 0.000 0.951 54 K CB 1.156 33.650 32.500 -0.010 0.000 1.183 54 K HN 0.364 nan 8.250 nan 0.000 0.445 55 R N 1.553 122.032 120.500 -0.035 0.000 2.365 55 R HA 0.241 4.581 4.340 0.000 0.000 0.223 55 R C 0.226 176.469 176.300 -0.094 0.000 0.899 55 R CA 0.079 56.148 56.100 -0.051 0.000 1.059 55 R CB 0.193 30.468 30.300 -0.041 0.000 1.086 55 R HN 0.411 nan 8.270 nan 0.000 0.522 56 L N 1.237 122.372 121.223 -0.147 0.000 2.325 56 L HA 0.303 4.643 4.340 0.000 0.000 0.278 56 L C -0.053 176.629 176.870 -0.313 0.000 1.023 56 L CA -0.862 53.797 54.840 -0.302 0.000 0.811 56 L CB 1.662 43.389 42.059 -0.553 0.000 1.249 56 L HN -0.225 nan 8.230 nan 0.000 0.431 57 D N 1.028 121.261 120.400 -0.279 0.000 2.494 57 D HA 0.105 4.745 4.640 0.000 0.000 0.217 57 D C 0.449 176.650 176.300 -0.164 0.000 1.153 57 D CA -0.078 53.828 54.000 -0.156 0.000 0.954 57 D CB 0.394 41.139 40.800 -0.092 0.000 1.034 57 D HN 0.290 nan 8.370 nan 0.000 0.518 58 Y N 1.620 121.896 120.300 -0.040 0.000 2.373 58 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 58 Y C 2.358 178.291 175.900 0.056 0.000 1.129 58 Y CA 0.339 58.392 58.100 -0.079 0.000 1.226 58 Y CB -0.104 38.290 38.460 -0.111 0.000 1.000 58 Y HN 0.251 nan 8.280 nan 0.000 0.549 59 V N 0.442 120.481 119.914 0.208 0.000 2.332 59 V HA -0.335 3.785 4.120 0.000 0.000 0.248 59 V C 2.131 178.312 176.094 0.145 0.000 1.055 59 V CA 2.287 64.695 62.300 0.180 0.000 1.038 59 V CB -0.617 31.278 31.823 0.119 0.000 0.651 59 V HN 0.426 nan 8.190 nan 0.000 0.450 60 N N -0.922 117.825 118.700 0.079 0.000 2.409 60 N HA -0.139 4.601 4.740 0.000 0.000 0.179 60 N C 1.767 177.291 175.510 0.024 0.000 1.032 60 N CA 1.409 54.472 53.050 0.022 0.000 0.898 60 N CB -0.243 38.227 38.487 -0.028 0.000 0.971 60 N HN 0.726 nan 8.380 nan 0.000 0.441 61 H N -0.863 118.187 119.070 -0.033 0.000 2.307 61 H HA 0.119 4.676 4.556 0.000 0.000 0.303 61 H C 1.875 177.208 175.328 0.009 0.000 1.073 61 H CA 1.231 57.263 56.048 -0.028 0.000 1.338 61 H CB -0.005 29.723 29.762 -0.056 0.000 1.389 61 H HN 0.264 nan 8.280 nan 0.000 0.503 62 A N 1.309 124.323 122.820 0.323 0.000 1.958 62 A HA -0.270 4.051 4.320 0.000 0.000 0.221 62 A C 2.356 179.878 177.584 -0.103 0.000 1.178 62 A CA 1.913 54.115 52.037 0.274 0.000 0.642 62 A CB -0.764 18.520 19.000 0.474 0.000 0.816 62 A HN 0.532 nan 8.150 nan 0.000 0.453 63 R N -0.570 119.832 120.500 -0.164 0.000 2.066 63 R HA -0.104 4.237 4.340 0.000 0.000 0.232 63 R C 2.428 178.463 176.300 -0.443 0.000 1.131 63 R CA 1.306 57.147 56.100 -0.432 0.000 0.955 63 R CB -0.260 29.927 30.300 -0.189 0.000 0.851 63 R HN 0.554 nan 8.270 nan 0.000 0.432 64 R N 0.423 120.673 120.500 -0.416 0.000 2.083 64 R HA -0.143 4.197 4.340 0.000 0.000 0.237 64 R C 2.485 178.277 176.300 -0.846 0.000 1.137 64 R CA 1.499 57.118 56.100 -0.803 0.000 0.951 64 R CB -0.632 29.057 30.300 -1.017 0.000 0.851 64 R HN 0.273 nan 8.270 nan 0.000 0.434 65 L N 0.409 121.434 121.223 -0.331 0.000 2.043 65 L HA -0.223 4.117 4.340 0.000 0.000 0.212 65 L C 2.635 179.508 176.870 0.005 0.000 1.075 65 L CA 1.569 56.421 54.840 0.020 0.000 0.752 65 L CB -0.477 41.737 42.059 0.257 0.000 0.891 65 L HN 0.276 nan 8.230 nan 0.000 0.432 66 A N -1.100 121.588 122.820 -0.220 0.000 2.016 66 A HA -0.091 4.229 4.320 0.000 0.000 0.217 66 A C 1.721 179.179 177.584 -0.210 0.000 1.162 66 A CA 1.037 52.916 52.037 -0.263 0.000 0.662 66 A CB -0.107 18.454 19.000 -0.730 0.000 0.812 66 A HN 0.481 nan 8.150 nan 0.000 0.450 67 E N -0.613 119.420 120.200 -0.279 0.000 2.693 67 E HA 0.085 4.435 4.350 0.000 0.000 0.214 67 E C -0.755 175.705 176.600 -0.233 0.000 0.990 67 E CA -0.149 56.118 56.400 -0.221 0.000 1.047 67 E CB 0.335 29.890 29.700 -0.240 0.000 1.039 67 E HN 0.365 nan 8.360 nan 0.000 0.475 68 D N 2.464 122.723 120.400 -0.234 0.000 2.704 68 D HA -0.219 4.422 4.640 0.000 0.000 0.232 68 D C -1.182 174.822 176.300 -0.493 0.000 1.183 68 D CA 1.080 54.955 54.000 -0.208 0.000 0.647 68 D CB -0.996 39.895 40.800 0.150 0.000 1.013 68 D HN 0.286 nan 8.370 nan 0.000 0.415 69 D N 0.045 119.851 120.400 -0.990 0.000 2.549 69 D HA 0.509 5.149 4.640 0.000 0.000 0.251 69 D C -0.726 174.960 176.300 -1.023 0.000 1.153 69 D CA -0.646 52.899 54.000 -0.758 0.000 0.861 69 D CB 0.544 41.075 40.800 -0.449 0.000 1.207 69 D HN 0.233 nan 8.370 nan 0.000 0.543 70 W N 3.019 124.225 121.300 -0.157 0.000 1.380 70 W HA 0.271 4.931 4.660 0.000 0.000 0.298 70 W C 0.934 177.369 176.519 -0.141 0.000 0.837 70 W CA -0.563 56.658 57.345 -0.207 0.000 2.343 70 W CB 0.635 29.904 29.460 -0.319 0.000 2.070 70 W HN 0.254 nan 8.180 nan 0.000 0.500 71 T N 0.049 114.601 114.554 -0.004 0.000 3.035 71 T HA 0.112 4.463 4.350 0.000 0.000 0.268 71 T C 1.931 176.625 174.700 -0.009 0.000 1.109 71 T CA 1.914 64.010 62.100 -0.006 0.000 1.119 71 T CB -0.089 68.756 68.868 -0.039 0.000 0.900 71 T HN 0.619 nan 8.240 nan 0.000 0.503 72 G N 1.696 110.486 108.800 -0.017 0.000 2.345 72 G HA2 -0.348 3.613 3.960 0.000 0.000 0.218 72 G HA3 -0.348 3.613 3.960 0.000 0.000 0.218 72 G C 0.476 175.352 174.900 -0.040 0.000 1.058 72 G CA 0.239 45.325 45.100 -0.025 0.000 0.632 72 G HN 0.825 nan 8.290 nan 0.000 0.508 92 K N 1.172 121.570 120.400 -0.002 0.000 2.344 92 K HA 0.373 4.693 4.320 0.000 0.000 0.229 92 K C 0.506 177.084 176.600 -0.038 0.000 1.112 92 K CA 0.461 56.736 56.287 -0.020 0.000 0.850 92 K CB 0.398 32.889 32.500 -0.015 0.000 1.311 92 K HN 0.320 nan 8.250 nan 0.000 0.448 93 K N 0.942 121.324 120.400 -0.031 0.000 2.400 93 K HA 0.376 4.696 4.320 0.000 0.000 0.246 93 K C -0.916 175.668 176.600 -0.027 0.000 0.995 93 K CA -0.653 55.606 56.287 -0.048 0.000 0.840 93 K CB 1.289 33.757 32.500 -0.053 0.000 1.293 93 K HN 0.052 nan 8.250 nan 0.000 0.445 94 L N 1.515 122.716 121.223 -0.036 0.000 2.276 94 L HA 0.353 4.694 4.340 0.000 0.000 0.286 94 L C -2.125 174.730 176.870 -0.026 0.000 1.061 94 L CA -2.168 52.699 54.840 0.045 0.000 0.807 94 L CB 0.710 42.831 42.059 0.103 0.000 1.177 94 L HN 0.375 nan 8.230 nan 0.000 0.429 95 P HA 0.025 nan 4.420 nan 0.000 0.264 95 P C -0.001 177.109 177.300 -0.316 0.000 1.193 95 P CA -0.061 62.982 63.100 -0.095 0.000 0.763 95 P CB 0.538 32.229 31.700 -0.015 0.000 0.810 96 K N 1.853 121.941 120.400 -0.520 0.000 2.505 96 K HA 0.035 4.355 4.320 0.000 0.000 0.192 96 K C 0.447 175.664 176.600 -2.305 0.000 1.025 96 K CA 0.437 56.071 56.287 -1.090 0.000 1.086 96 K CB 0.064 32.074 32.500 -0.817 0.000 0.840 96 K HN 0.632 nan 8.250 nan 0.000 0.514 97 H N -2.228 116.101 119.070 -1.236 0.000 3.956 97 H HA 0.087 4.643 4.556 0.001 0.000 0.368 97 H C 0.027 174.924 175.328 -0.718 0.000 1.624 97 H CA -0.513 54.781 56.048 -1.256 0.000 1.102 97 H CB 0.079 29.393 29.762 -0.747 0.000 1.471 97 H HN -0.092 nan 8.280 nan 0.000 0.741 98 Y N -0.076 120.138 120.300 -0.144 0.000 2.471 98 Y HA 0.386 4.936 4.550 0.000 0.000 0.286 98 Y C 0.978 176.825 175.900 -0.088 0.000 1.188 98 Y CA 0.177 58.139 58.100 -0.230 0.000 1.286 98 Y CB 0.590 38.596 38.460 -0.757 0.000 1.072 98 Y HN 0.323 nan 8.280 nan 0.000 0.517 99 A N 0.308 123.160 122.820 0.053 0.000 2.305 99 A HA 0.464 4.784 4.320 0.000 0.000 0.322 99 A C 0.190 177.812 177.584 0.064 0.000 1.187 99 A CA -0.621 51.461 52.037 0.076 0.000 0.825 99 A CB -0.088 18.943 19.000 0.051 0.000 1.164 99 A HN 0.628 nan 8.150 nan 0.000 0.498 100 N N 0.897 119.652 118.700 0.092 0.000 2.771 100 N HA -0.132 4.608 4.740 0.000 0.000 0.249 100 N C 0.284 175.872 175.510 0.130 0.000 1.069 100 N CA 0.759 53.864 53.050 0.091 0.000 0.688 100 N CB -0.420 38.100 38.487 0.055 0.000 0.928 100 N HN 0.720 nan 8.380 nan 0.000 0.551 101 Q N -0.461 119.447 119.800 0.181 0.000 2.281 101 Q HA 0.230 4.570 4.340 0.000 0.000 0.215 101 Q C 0.380 176.583 176.000 0.338 0.000 0.867 101 Q CA 0.344 56.299 55.803 0.254 0.000 0.940 101 Q CB 0.871 29.769 28.738 0.266 0.000 1.111 101 Q HN 0.551 nan 8.270 nan 0.000 0.513 102 L N 1.224 122.612 121.223 0.275 0.000 2.350 102 L HA 0.384 4.725 4.340 0.000 0.000 0.275 102 L C 0.305 177.264 176.870 0.147 0.000 1.099 102 L CA -0.482 54.547 54.840 0.315 0.000 0.808 102 L CB 0.789 42.986 42.059 0.231 0.000 1.149 102 L HN 0.052 nan 8.230 nan 0.000 0.442 103 M N 4.336 123.909 119.600 -0.045 0.000 2.156 103 M HA 0.325 4.806 4.480 0.000 0.000 0.345 103 M C -1.023 175.204 176.300 -0.122 0.000 1.398 103 M CA -0.002 55.109 55.300 -0.316 0.000 1.148 103 M CB 0.214 32.248 32.600 -0.943 0.000 1.663 103 M HN 0.451 nan 8.290 nan 0.000 0.464 104 L N 3.841 125.011 121.223 -0.089 0.000 2.352 104 L HA 0.610 4.950 4.340 0.000 0.000 0.269 104 L C 0.209 177.017 176.870 -0.104 0.000 1.034 104 L CA -0.805 53.983 54.840 -0.088 0.000 0.806 104 L CB 2.004 44.018 42.059 -0.075 0.000 1.244 104 L HN 0.758 nan 8.230 nan 0.000 0.447 105 S N -0.233 115.389 115.700 -0.130 0.000 2.593 105 S HA 0.538 5.009 4.470 0.000 0.000 0.297 105 S C -0.587 173.956 174.600 -0.094 0.000 1.112 105 S CA -0.990 57.155 58.200 -0.091 0.000 1.043 105 S CB 1.865 65.034 63.200 -0.052 0.000 1.054 105 S HN 0.561 nan 8.310 nan 0.000 0.516 106 E N 0.041 120.231 120.200 -0.016 0.000 2.250 106 E HA 0.245 4.595 4.350 0.000 0.000 0.265 106 E C -0.902 175.733 176.600 0.058 0.000 1.033 106 E CA -0.761 55.642 56.400 0.003 0.000 0.888 106 E CB 0.757 30.494 29.700 0.061 0.000 1.151 106 E HN 0.677 nan 8.360 nan 0.000 0.412 107 W N 1.432 122.771 121.300 0.065 0.000 2.293 107 W HA -0.017 4.643 4.660 0.000 0.000 0.342 107 W C 0.240 176.776 176.519 0.027 0.000 1.274 107 W CA -0.266 57.114 57.345 0.058 0.000 1.290 107 W CB 0.210 29.555 29.460 -0.193 0.000 1.176 107 W HN 0.284 nan 8.180 nan 0.000 0.570 108 L N 6.357 127.790 121.223 0.350 0.000 2.363 108 L HA 0.197 4.537 4.340 0.000 0.000 0.286 108 L C -0.105 176.826 176.870 0.102 0.000 1.106 108 L CA 0.630 55.539 54.840 0.116 0.000 0.859 108 L CB -0.400 41.615 42.059 -0.073 0.000 1.223 108 L HN 0.549 nan 8.230 nan 0.000 0.446 109 I N 1.757 122.359 120.570 0.053 0.000 3.341 109 I HA 0.132 4.302 4.170 0.000 0.000 0.243 109 I C 0.438 176.551 176.117 -0.007 0.000 1.094 109 I CA -0.154 61.176 61.300 0.050 0.000 1.507 109 I CB -0.067 37.958 38.000 0.040 0.000 1.441 109 I HN 0.462 nan 8.210 nan 0.000 0.465 110 D N 3.313 123.701 120.400 -0.019 0.000 2.541 110 D HA 0.009 4.649 4.640 0.000 0.000 0.231 110 D C -0.090 176.138 176.300 -0.120 0.000 1.163 110 D CA 0.115 54.090 54.000 -0.041 0.000 1.077 110 D CB 0.056 40.850 40.800 -0.010 0.000 1.110 110 D HN -0.059 nan 8.370 nan 0.000 0.499 111 V N 4.739 124.561 119.914 -0.153 0.000 2.506 111 V HA 0.029 4.149 4.120 0.000 0.000 0.296 111 V C -2.133 173.813 176.094 -0.247 0.000 1.004 111 V CA -0.992 61.154 62.300 -0.257 0.000 1.150 111 V CB 0.091 31.785 31.823 -0.215 0.000 0.911 111 V HN 0.346 nan 8.190 nan 0.000 0.476 112 P HA 0.078 nan 4.420 nan 0.000 0.265 112 P C 0.832 178.057 177.300 -0.126 0.000 1.187 112 P CA 0.698 63.636 63.100 -0.270 0.000 0.766 112 P CB 0.625 31.946 31.700 -0.632 0.000 0.820 113 S N 1.011 116.705 115.700 -0.009 0.000 2.371 113 S HA -0.130 4.340 4.470 0.000 0.000 0.224 113 S C 0.939 175.571 174.600 0.053 0.000 1.029 113 S CA 1.107 59.319 58.200 0.019 0.000 0.978 113 S CB -0.627 62.599 63.200 0.042 0.000 0.833 113 S HN 0.584 nan 8.310 nan 0.000 0.466 114 D N 1.148 121.622 120.400 0.125 0.000 2.889 114 D HA 0.189 4.829 4.640 0.000 0.000 0.243 114 D C 1.111 177.559 176.300 0.247 0.000 1.270 114 D CA -0.395 53.710 54.000 0.175 0.000 0.838 114 D CB 0.253 41.181 40.800 0.212 0.000 1.040 114 D HN 0.323 nan 8.370 nan 0.000 0.480 115 L N 1.146 122.437 121.223 0.113 0.000 2.056 115 L HA 0.095 4.436 4.340 0.000 0.000 0.207 115 L C 2.228 179.223 176.870 0.208 0.000 1.078 115 L CA 1.942 56.826 54.840 0.073 0.000 0.749 115 L CB -0.686 41.273 42.059 -0.167 0.000 0.901 115 L HN 0.255 nan 8.230 nan 0.000 0.433 116 G N -1.298 107.585 108.800 0.138 0.000 2.625 116 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 116 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 116 G C 1.137 176.124 174.900 0.146 0.000 1.132 116 G CA 0.844 46.025 45.100 0.135 0.000 0.782 116 G HN 0.671 nan 8.290 nan 0.000 0.538 117 Q N -2.189 117.708 119.800 0.161 0.000 2.081 117 Q HA 0.323 4.663 4.340 0.000 0.000 0.220 117 Q C 1.077 177.142 176.000 0.108 0.000 0.775 117 Q CA -0.125 55.752 55.803 0.123 0.000 0.983 117 Q CB 0.402 29.194 28.738 0.090 0.000 1.188 117 Q HN 0.161 nan 8.270 nan 0.000 0.458 118 E N -0.543 119.763 120.200 0.177 0.000 2.541 118 E HA 0.165 4.515 4.350 0.000 0.000 0.219 118 E C -0.891 175.630 176.600 -0.132 0.000 0.922 118 E CA 0.252 56.654 56.400 0.002 0.000 1.095 118 E CB 0.620 30.351 29.700 0.051 0.000 1.112 118 E HN 0.223 nan 8.360 nan 0.000 0.516 119 W N 1.189 122.500 121.300 0.018 0.000 2.762 119 W HA 0.577 5.237 4.660 0.001 0.000 0.355 119 W C 0.277 176.902 176.519 0.177 0.000 1.124 119 W CA -0.689 56.727 57.345 0.118 0.000 1.141 119 W CB 0.785 30.381 29.460 0.225 0.000 1.432 119 W HN -0.237 nan 8.180 nan 0.000 0.586 120 I N -0.343 120.523 120.570 0.493 0.000 2.994 120 I HA 0.791 4.961 4.170 0.000 0.000 0.306 120 I C -1.643 174.719 176.117 0.408 0.000 1.195 120 I CA -1.400 60.135 61.300 0.391 0.000 1.001 120 I CB 1.907 40.087 38.000 0.300 0.000 1.244 120 I HN 0.190 nan 8.210 nan 0.000 0.437 121 V N 4.645 124.718 119.914 0.265 0.000 2.540 121 V HA 0.627 4.747 4.120 0.000 0.000 0.302 121 V C -0.926 175.259 176.094 0.151 0.000 1.035 121 V CA -0.401 61.917 62.300 0.030 0.000 0.873 121 V CB 2.086 33.761 31.823 -0.247 0.000 0.992 121 V HN 0.585 nan 8.190 nan 0.000 0.428 122 V N 7.177 127.151 119.914 0.100 0.000 2.350 122 V HA 0.357 4.478 4.120 0.000 0.000 0.285 122 V C -0.012 176.133 176.094 0.084 0.000 1.014 122 V CA -0.686 61.680 62.300 0.110 0.000 0.831 122 V CB 1.668 33.528 31.823 0.062 0.000 1.000 122 V HN 0.687 nan 8.190 nan 0.000 0.433 123 V N 4.649 124.645 119.914 0.137 0.000 2.425 123 V HA 0.041 4.161 4.120 0.000 0.000 0.276 123 V C 0.537 176.584 176.094 -0.078 0.000 1.017 123 V CA -0.021 62.246 62.300 -0.055 0.000 1.062 123 V CB -0.017 31.614 31.823 -0.321 0.000 0.997 123 V HN 0.970 nan 8.190 nan 0.000 0.476 124 C N 8.485 127.736 119.300 -0.081 0.000 2.466 124 C HA 0.540 5.000 4.460 0.000 0.000 0.379 124 C C -1.772 172.992 174.990 -0.376 0.000 1.251 124 C CA -0.991 57.937 59.018 -0.150 0.000 2.263 124 C CB 0.732 28.543 27.740 0.118 0.000 2.511 124 C HN 0.650 nan 8.230 nan 0.000 0.573 125 P HA 0.361 nan 4.420 nan 0.000 0.283 125 P C -1.071 176.014 177.300 -0.358 0.000 1.278 125 P CA -0.438 62.106 63.100 -0.927 0.000 0.834 125 P CB 0.477 31.140 31.700 -1.728 0.000 1.150 126 V N 0.740 120.531 119.914 -0.205 0.000 2.508 126 V HA 0.597 4.717 4.120 0.000 0.000 0.281 126 V C 1.129 177.159 176.094 -0.106 0.000 1.041 126 V CA 1.299 63.549 62.300 -0.084 0.000 1.016 126 V CB -0.256 31.558 31.823 -0.016 0.000 0.984 126 V HN 1.055 nan 8.190 nan 0.000 0.478 127 G N 5.040 113.798 108.800 -0.070 0.000 2.452 127 G HA2 0.278 4.239 3.960 0.000 0.000 0.224 127 G HA3 0.278 4.239 3.960 0.000 0.000 0.224 127 G C -1.376 173.522 174.900 -0.004 0.000 1.208 127 G CA -0.813 44.255 45.100 -0.053 0.000 0.946 127 G HN 0.461 nan 8.290 nan 0.000 0.481 128 K N 1.104 121.532 120.400 0.047 0.000 2.450 128 K HA 0.447 4.767 4.320 0.000 0.000 0.257 128 K C -0.328 176.337 176.600 0.109 0.000 0.953 128 K CA -0.882 55.453 56.287 0.082 0.000 0.844 128 K CB 2.075 34.650 32.500 0.125 0.000 1.103 128 K HN 0.261 nan 8.250 nan 0.000 0.429 129 R N 1.651 122.194 120.500 0.071 0.000 2.522 129 R HA 0.237 4.578 4.340 0.000 0.000 0.284 129 R C -0.381 176.012 176.300 0.155 0.000 1.032 129 R CA 0.263 56.422 56.100 0.098 0.000 1.049 129 R CB 0.927 31.252 30.300 0.043 0.000 0.956 129 R HN 0.792 nan 8.270 nan 0.000 0.422 130 A N 3.214 126.156 122.820 0.204 0.000 2.594 130 A HA 0.515 4.836 4.320 0.000 0.000 0.291 130 A C -1.591 176.131 177.584 0.230 0.000 1.105 130 A CA -0.736 51.438 52.037 0.228 0.000 0.694 130 A CB 1.603 20.764 19.000 0.267 0.000 1.291 130 A HN 0.518 nan 8.150 nan 0.000 0.410 131 L N 2.139 123.514 121.223 0.252 0.000 2.277 131 L HA 0.526 4.866 4.340 0.000 0.000 0.284 131 L C -1.016 175.997 176.870 0.237 0.000 1.028 131 L CA -0.338 54.658 54.840 0.261 0.000 0.835 131 L CB 0.604 42.854 42.059 0.319 0.000 1.215 131 L HN 0.536 nan 8.230 nan 0.000 0.425 132 I N 6.157 126.818 120.570 0.152 0.000 2.371 132 I HA 0.255 4.425 4.170 0.000 0.000 0.290 132 I C -0.289 175.870 176.117 0.070 0.000 1.028 132 I CA -0.355 60.987 61.300 0.069 0.000 1.345 132 I CB 1.330 39.365 38.000 0.059 0.000 1.407 132 I HN 0.240 nan 8.210 nan 0.000 0.501 133 V N 6.201 126.139 119.914 0.040 0.000 2.409 133 V HA 0.521 4.642 4.120 0.000 0.000 0.290 133 V C 0.281 176.334 176.094 -0.067 0.000 1.017 133 V CA -0.676 61.655 62.300 0.051 0.000 0.841 133 V CB 1.550 33.484 31.823 0.184 0.000 1.003 133 V HN 0.848 nan 8.190 nan 0.000 0.426 134 A N 4.423 127.189 122.820 -0.090 0.000 2.273 134 A HA 0.895 5.216 4.320 0.000 0.000 0.320 134 A C 0.093 177.634 177.584 -0.072 0.000 1.358 134 A CA -0.220 51.730 52.037 -0.145 0.000 0.910 134 A CB 0.614 19.480 19.000 -0.224 0.000 1.159 134 A HN 1.102 nan 8.150 nan 0.000 0.526 135 S N 1.536 117.198 115.700 -0.064 0.000 2.567 135 S HA 0.677 5.147 4.470 0.000 0.000 0.270 135 S C -0.122 174.454 174.600 -0.041 0.000 1.152 135 S CA -1.034 57.157 58.200 -0.016 0.000 0.835 135 S CB 0.876 64.081 63.200 0.008 0.000 1.115 135 S HN 0.913 nan 8.310 nan 0.000 0.459 136 R N 0.462 120.948 120.500 -0.024 0.000 3.641 136 R HA -0.147 4.193 4.340 0.000 0.000 0.286 136 R C 1.139 177.412 176.300 -0.045 0.000 1.153 136 R CA 0.963 57.045 56.100 -0.031 0.000 0.775 136 R CB -2.182 28.098 30.300 -0.034 0.000 1.215 136 R HN 2.218 nan 8.270 nan 0.000 0.474 137 G N -1.392 107.375 108.800 -0.054 0.000 2.157 137 G HA2 -0.317 3.643 3.960 0.000 0.000 0.248 137 G HA3 -0.317 3.643 3.960 0.000 0.000 0.248 137 G C -0.062 174.790 174.900 -0.079 0.000 0.979 137 G CA 0.261 45.326 45.100 -0.059 0.000 0.650 137 G HN 0.648 nan 8.290 nan 0.000 0.529 138 S N -1.288 114.347 115.700 -0.109 0.000 2.588 138 S HA 0.818 5.288 4.470 0.000 0.000 0.275 138 S C -0.532 173.916 174.600 -0.252 0.000 1.130 138 S CA 0.470 58.572 58.200 -0.164 0.000 0.855 138 S CB 2.017 65.128 63.200 -0.147 0.000 1.116 138 S HN 0.636 nan 8.310 nan 0.000 0.472 139 T N 2.605 116.897 114.554 -0.436 0.000 2.812 139 T HA 0.625 4.976 4.350 0.000 0.000 0.282 139 T C -1.088 173.051 174.700 -0.935 0.000 0.990 139 T CA -0.458 61.254 62.100 -0.647 0.000 0.960 139 T CB 1.459 69.880 68.868 -0.745 0.000 0.948 139 T HN 0.423 nan 8.240 nan 0.000 0.438 140 S N 1.951 117.294 115.700 -0.595 0.000 2.500 140 S HA 0.790 5.261 4.470 0.000 0.000 0.301 140 S C -0.504 173.820 174.600 -0.460 0.000 1.092 140 S CA -0.781 57.070 58.200 -0.582 0.000 1.030 140 S CB 1.623 64.489 63.200 -0.557 0.000 1.031 140 S HN 0.910 nan 8.310 nan 0.000 0.483 141 A N 2.753 125.332 122.820 -0.401 0.000 2.287 141 A HA 0.775 5.096 4.320 0.000 0.000 0.317 141 A C -1.404 175.957 177.584 -0.372 0.000 1.220 141 A CA -0.489 51.417 52.037 -0.218 0.000 0.835 141 A CB 0.260 19.251 19.000 -0.015 0.000 1.180 141 A HN 0.735 nan 8.150 nan 0.000 0.500 142 Y N 0.359 120.670 120.300 0.018 0.000 2.534 142 Y HA 0.645 5.196 4.550 0.000 0.000 0.329 142 Y C 1.270 177.246 175.900 0.126 0.000 1.154 142 Y CA -0.134 57.995 58.100 0.049 0.000 1.192 142 Y CB 1.746 40.235 38.460 0.049 0.000 1.275 142 Y HN 0.719 nan 8.280 nan 0.000 0.491 143 T N -1.752 112.998 114.554 0.327 0.000 2.897 143 T HA 0.248 4.598 4.350 0.000 0.000 0.278 143 T C 1.084 175.915 174.700 0.218 0.000 0.981 143 T CA -0.638 61.608 62.100 0.244 0.000 0.973 143 T CB 1.228 70.223 68.868 0.213 0.000 1.092 143 T HN 0.688 nan 8.240 nan 0.000 0.543 144 K N 0.410 120.902 120.400 0.153 0.000 2.173 144 K HA -0.080 4.240 4.320 0.000 0.000 0.207 144 K C 2.232 178.904 176.600 0.120 0.000 1.046 144 K CA 1.845 58.205 56.287 0.121 0.000 0.929 144 K CB -0.399 32.142 32.500 0.068 0.000 0.720 144 K HN 0.552 nan 8.250 nan 0.000 0.453 145 S N -1.053 114.724 115.700 0.128 0.000 2.607 145 S HA 0.094 4.564 4.470 0.000 0.000 0.224 145 S C 1.063 175.759 174.600 0.161 0.000 0.969 145 S CA 0.646 58.917 58.200 0.119 0.000 0.927 145 S CB 0.453 63.713 63.200 0.100 0.000 0.772 145 S HN 0.609 nan 8.310 nan 0.000 0.533 146 G N 0.998 109.927 108.800 0.215 0.000 2.143 146 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 146 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 146 G C -0.090 175.011 174.900 0.334 0.000 0.981 146 G CA 0.088 45.334 45.100 0.243 0.000 0.665 146 G HN 0.608 nan 8.290 nan 0.000 0.528 147 Y N 1.115 121.533 120.300 0.196 0.000 2.393 147 Y HA 0.513 5.063 4.550 0.000 0.000 0.338 147 Y C 1.075 177.063 175.900 0.147 0.000 1.029 147 Y CA -0.772 57.421 58.100 0.155 0.000 1.239 147 Y CB 0.424 38.934 38.460 0.083 0.000 1.170 147 Y HN 0.454 nan 8.280 nan 0.000 0.515 148 C N 7.107 126.170 119.300 -0.395 0.000 2.648 148 C HA 0.200 4.661 4.460 0.000 0.000 0.415 148 C C 1.130 175.764 174.990 -0.593 0.000 1.366 148 C CA -0.084 58.614 59.018 -0.534 0.000 1.756 148 C CB -1.161 26.277 27.740 -0.504 0.000 2.549 148 C HN 0.916 nan 8.230 nan 0.000 0.597 149 V N 5.442 125.202 119.914 -0.257 0.000 3.570 149 V HA 0.256 4.377 4.120 0.000 0.000 0.257 149 V C 0.652 176.689 176.094 -0.094 0.000 1.272 149 V CA 0.605 62.882 62.300 -0.038 0.000 1.079 149 V CB -0.619 31.241 31.823 0.063 0.000 0.829 149 V HN 0.917 nan 8.190 nan 0.000 0.454 150 N N 0.032 118.657 118.700 -0.126 0.000 2.647 150 N HA 0.323 5.064 4.740 0.000 0.000 0.259 150 N C -1.314 174.241 175.510 0.076 0.000 1.098 150 N CA -0.616 52.426 53.050 -0.014 0.000 0.984 150 N CB 1.634 40.069 38.487 -0.086 0.000 1.683 150 N HN 0.055 nan 8.380 nan 0.000 0.501 151 R N 2.201 122.751 120.500 0.083 0.000 2.589 151 R HA 0.653 4.993 4.340 0.000 0.000 0.293 151 R C -1.114 175.302 176.300 0.192 0.000 0.963 151 R CA -0.447 55.628 56.100 -0.042 0.000 0.905 151 R CB 1.205 31.432 30.300 -0.121 0.000 1.144 151 R HN 0.484 nan 8.270 nan 0.000 0.459 152 F N -2.182 117.746 119.950 -0.036 0.000 2.926 152 F HA 0.419 4.946 4.527 0.000 0.000 0.321 152 F C -0.956 174.873 175.800 0.048 0.000 1.168 152 F CA -1.200 56.830 58.000 0.051 0.000 0.890 152 F CB 1.106 40.202 39.000 0.159 0.000 1.357 152 F HN 0.290 nan 8.300 nan 0.000 0.468 153 S N 0.576 116.456 115.700 0.299 0.000 2.541 153 S HA 0.822 5.293 4.470 0.000 0.000 0.283 153 S C -0.720 174.068 174.600 0.314 0.000 1.196 153 S CA 0.311 58.611 58.200 0.167 0.000 1.062 153 S CB 0.826 64.101 63.200 0.124 0.000 1.009 153 S HN 1.365 nan 8.310 nan 0.000 0.502 154 S N 3.778 119.579 115.700 0.168 0.000 2.618 154 S HA 0.517 4.987 4.470 0.000 0.000 0.277 154 S C -0.130 174.510 174.600 0.067 0.000 1.138 154 S CA -0.900 57.434 58.200 0.223 0.000 0.844 154 S CB 0.861 64.212 63.200 0.252 0.000 1.127 154 S HN 0.602 nan 8.310 nan 0.000 0.474 155 L N 0.744 122.005 121.223 0.063 0.000 2.629 155 L HA 0.337 4.677 4.340 0.000 0.000 0.230 155 L C -0.448 176.361 176.870 -0.102 0.000 1.151 155 L CA -0.085 54.754 54.840 -0.003 0.000 0.924 155 L CB -0.331 41.752 42.059 0.039 0.000 1.137 155 L HN 0.520 nan 8.230 nan 0.000 0.457 156 L N 0.880 121.977 121.223 -0.209 0.000 2.426 156 L HA 0.133 4.473 4.340 0.000 0.000 0.271 156 L C -1.835 174.824 176.870 -0.350 0.000 1.169 156 L CA -1.278 53.335 54.840 -0.378 0.000 0.836 156 L CB -0.268 41.478 42.059 -0.523 0.000 1.112 156 L HN -0.192 nan 8.230 nan 0.000 0.465 157 P HA 0.044 nan 4.420 nan 0.000 0.252 157 P C 0.689 177.811 177.300 -0.297 0.000 1.183 157 P CA 0.985 63.858 63.100 -0.378 0.000 0.973 157 P CB 0.101 31.466 31.700 -0.558 0.000 0.990 158 G N 2.473 111.158 108.800 -0.191 0.000 2.192 158 G HA2 -0.139 3.821 3.960 0.000 0.000 0.193 158 G HA3 -0.139 3.821 3.960 0.000 0.000 0.193 158 G C 0.845 175.669 174.900 -0.126 0.000 0.999 158 G CA -0.135 44.886 45.100 -0.131 0.000 0.659 158 G HN 0.645 nan 8.290 nan 0.000 0.503 159 G N 0.257 108.966 108.800 -0.151 0.000 3.159 159 G HA2 0.420 4.380 3.960 0.000 0.000 0.232 159 G HA3 0.420 4.380 3.960 0.000 0.000 0.232 159 G C 0.396 175.236 174.900 -0.100 0.000 1.116 159 G CA 0.727 45.735 45.100 -0.153 0.000 0.767 159 G HN 0.869 nan 8.290 nan 0.000 0.547 160 N N -1.034 117.624 118.700 -0.071 0.000 2.453 160 N HA 0.298 5.038 4.740 0.000 0.000 0.290 160 N C 0.328 175.818 175.510 -0.034 0.000 1.250 160 N CA -0.918 52.112 53.050 -0.034 0.000 0.815 160 N CB 1.481 39.959 38.487 -0.015 0.000 1.381 160 N HN -0.318 nan 8.380 nan 0.000 0.510 161 R N 0.127 120.616 120.500 -0.019 0.000 2.189 161 R HA 0.058 4.398 4.340 0.000 0.000 0.223 161 R C 0.123 176.412 176.300 -0.018 0.000 1.092 161 R CA 0.664 56.753 56.100 -0.018 0.000 0.989 161 R CB -0.408 29.886 30.300 -0.009 0.000 0.876 161 R HN 0.569 nan 8.270 nan 0.000 0.457 162 R N 1.238 121.728 120.500 -0.016 0.000 2.825 162 R HA 0.249 4.590 4.340 0.000 0.000 0.261 162 R C -0.016 176.269 176.300 -0.025 0.000 1.341 162 R CA -0.131 55.959 56.100 -0.016 0.000 1.353 162 R CB 0.345 30.639 30.300 -0.010 0.000 1.191 162 R HN 0.071 nan 8.270 nan 0.000 0.590 163 N N -0.458 118.225 118.700 -0.029 0.000 3.449 163 N HA 0.116 4.857 4.740 0.000 0.000 0.312 163 N C -1.328 174.162 175.510 -0.033 0.000 1.582 163 N CA -0.529 52.497 53.050 -0.039 0.000 0.850 163 N CB 2.050 40.502 38.487 -0.058 0.000 1.822 163 N HN 0.206 nan 8.380 nan 0.000 0.577 164 S N -0.010 115.666 115.700 -0.041 0.000 2.474 164 S HA 0.212 4.682 4.470 0.000 0.000 0.276 164 S C 0.611 175.197 174.600 -0.023 0.000 1.227 164 S CA -0.211 57.970 58.200 -0.032 0.000 1.050 164 S CB -0.266 62.910 63.200 -0.041 0.000 0.939 164 S HN 0.471 nan 8.310 nan 0.000 0.490 165 T N 2.277 116.822 114.554 -0.016 0.000 3.287 165 T HA 0.539 4.889 4.350 0.000 0.000 0.253 165 T C 0.193 174.890 174.700 -0.004 0.000 0.975 165 T CA -0.144 61.950 62.100 -0.010 0.000 0.912 165 T CB -0.045 68.816 68.868 -0.011 0.000 1.071 165 T HN 0.707 nan 8.240 nan 0.000 0.578 166 A N 1.873 124.691 122.820 -0.004 0.000 3.409 166 A HA 0.613 4.933 4.320 0.000 0.000 0.282 166 A C 0.271 177.853 177.584 -0.004 0.000 1.064 166 A CA -0.817 51.219 52.037 -0.002 0.000 0.889 166 A CB -0.065 18.932 19.000 -0.006 0.000 1.251 166 A HN 0.444 nan 8.150 nan 0.000 0.538 167 K N 0.758 121.176 120.400 0.030 0.000 3.939 167 K HA -0.179 4.141 4.320 0.000 0.000 0.281 167 K C -1.251 175.269 176.600 -0.134 0.000 0.981 167 K CA 1.195 57.507 56.287 0.043 0.000 0.833 167 K CB -0.818 31.691 32.500 0.016 0.000 1.501 167 K HN 0.621 nan 8.250 nan 0.000 0.445 168 D N 2.560 122.887 120.400 -0.123 0.000 2.472 168 D HA 0.201 4.841 4.640 0.000 0.000 0.248 168 D C -1.105 175.064 176.300 -0.217 0.000 1.271 168 D CA -0.306 53.532 54.000 -0.270 0.000 0.888 168 D CB 0.203 40.909 40.800 -0.157 0.000 1.337 168 D HN 0.324 nan 8.370 nan 0.000 0.526 169 Y N -0.864 119.352 120.300 -0.140 0.000 2.587 169 Y HA 0.859 5.409 4.550 0.001 0.000 0.337 169 Y C -0.222 175.571 175.900 -0.179 0.000 1.065 169 Y CA -1.051 56.962 58.100 -0.146 0.000 1.126 169 Y CB 1.350 39.758 38.460 -0.087 0.000 1.279 169 Y HN -0.086 nan 8.280 nan 0.000 0.489 170 T N 2.839 117.390 114.554 -0.006 0.000 2.893 170 T HA 0.647 4.997 4.350 0.000 0.000 0.293 170 T C -0.952 173.749 174.700 0.000 0.000 1.027 170 T CA -0.588 61.442 62.100 -0.117 0.000 0.988 170 T CB 1.154 69.771 68.868 -0.418 0.000 1.043 170 T HN 0.594 nan 8.240 nan 0.000 0.461 171 I N 3.606 124.200 120.570 0.040 0.000 2.468 171 I HA 0.455 4.626 4.170 0.000 0.000 0.285 171 I C -0.948 175.170 176.117 0.003 0.000 1.039 171 I CA -0.766 60.562 61.300 0.047 0.000 1.074 171 I CB 1.464 39.517 38.000 0.088 0.000 1.228 171 I HN 0.305 nan 8.210 nan 0.000 0.436 172 L N 4.514 125.753 121.223 0.026 0.000 2.354 172 L HA 0.526 4.866 4.340 0.000 0.000 0.269 172 L C -0.810 176.111 176.870 0.085 0.000 1.005 172 L CA -0.744 54.122 54.840 0.044 0.000 0.819 172 L CB 2.415 44.527 42.059 0.088 0.000 1.311 172 L HN 0.475 nan 8.230 nan 0.000 0.423 173 D N 1.451 121.901 120.400 0.084 0.000 2.412 173 D HA 0.429 5.070 4.640 0.000 0.000 0.224 173 D C -1.055 175.367 176.300 0.202 0.000 1.093 173 D CA -0.006 54.093 54.000 0.165 0.000 0.850 173 D CB 0.829 41.757 40.800 0.214 0.000 1.046 173 D HN 0.397 nan 8.370 nan 0.000 0.507 174 C N 3.314 122.752 119.300 0.230 0.000 2.913 174 C HA 0.633 5.093 4.460 0.000 0.000 0.322 174 C C -0.066 175.076 174.990 0.253 0.000 1.292 174 C CA -0.878 58.301 59.018 0.269 0.000 1.649 174 C CB 1.268 29.227 27.740 0.364 0.000 2.139 174 C HN 0.526 nan 8.230 nan 0.000 0.475 175 I N 1.360 122.073 120.570 0.239 0.000 2.418 175 I HA 0.249 4.419 4.170 0.000 0.000 0.287 175 I C -1.187 175.027 176.117 0.161 0.000 1.008 175 I CA -0.392 61.006 61.300 0.163 0.000 1.104 175 I CB 1.012 39.037 38.000 0.041 0.000 1.264 175 I HN 0.635 nan 8.210 nan 0.000 0.438 176 Y N 7.627 127.905 120.300 -0.037 0.000 2.350 176 Y HA 0.308 4.858 4.550 0.000 0.000 0.340 176 Y C -0.094 175.693 175.900 -0.189 0.000 1.006 176 Y CA -0.228 57.679 58.100 -0.320 0.000 1.166 176 Y CB 0.701 38.771 38.460 -0.650 0.000 1.168 176 Y HN 0.531 nan 8.280 nan 0.000 0.502 177 N N 5.386 123.546 118.700 -0.899 0.000 2.419 177 N HA 0.101 4.842 4.740 0.000 0.000 0.277 177 N C 0.161 175.135 175.510 -0.893 0.000 1.006 177 N CA -0.106 52.593 53.050 -0.584 0.000 0.923 177 N CB 1.279 39.704 38.487 -0.103 0.000 1.140 177 N HN 0.911 nan 8.380 nan 0.000 0.488 178 E N 1.996 121.928 120.200 -0.447 0.000 2.076 178 E HA -0.058 4.292 4.350 0.000 0.000 0.190 178 E C 1.577 178.108 176.600 -0.115 0.000 0.979 178 E CA 0.791 57.063 56.400 -0.213 0.000 0.807 178 E CB 0.323 30.024 29.700 0.003 0.000 0.761 178 E HN 0.429 nan 8.360 nan 0.000 0.454 179 V N 2.383 122.248 119.914 -0.081 0.000 2.343 179 V HA -0.209 3.911 4.120 0.000 0.000 0.247 179 V C 1.337 177.411 176.094 -0.033 0.000 1.051 179 V CA 1.543 63.825 62.300 -0.029 0.000 1.036 179 V CB -0.344 31.480 31.823 0.002 0.000 0.654 179 V HN 0.240 nan 8.190 nan 0.000 0.451 180 N N -0.430 118.238 118.700 -0.052 0.000 2.270 180 N HA 0.063 4.803 4.740 0.000 0.000 0.198 180 N C 0.362 175.809 175.510 -0.106 0.000 1.117 180 N CA -0.024 53.006 53.050 -0.034 0.000 0.845 180 N CB 0.037 38.564 38.487 0.067 0.000 0.980 180 N HN 0.545 nan 8.380 nan 0.000 0.486 181 Q N 0.206 119.919 119.800 -0.146 0.000 2.402 181 Q HA -0.169 4.171 4.340 0.000 0.000 0.356 181 Q C -0.785 175.156 176.000 -0.097 0.000 1.344 181 Q CA 0.714 56.479 55.803 -0.065 0.000 1.062 181 Q CB -1.812 26.923 28.738 -0.005 0.000 1.268 181 Q HN 0.173 nan 8.270 nan 0.000 0.383 182 T N 0.297 114.625 114.554 -0.377 0.000 2.881 182 T HA 0.430 4.780 4.350 0.000 0.000 0.290 182 T C -0.914 173.401 174.700 -0.641 0.000 1.000 182 T CA -0.551 61.270 62.100 -0.465 0.000 0.978 182 T CB 0.637 69.115 68.868 -0.649 0.000 0.997 182 T HN 0.119 nan 8.240 nan 0.000 0.443 183 Y N 2.291 122.294 120.300 -0.494 0.000 2.452 183 Y HA 0.307 4.858 4.550 0.000 0.000 0.348 183 Y C -0.178 175.499 175.900 -0.372 0.000 0.985 183 Y CA -0.591 57.260 58.100 -0.415 0.000 1.214 183 Y CB 0.207 38.185 38.460 -0.802 0.000 1.136 183 Y HN 0.579 nan 8.280 nan 0.000 0.523 184 Y N 2.671 122.997 120.300 0.044 0.000 2.556 184 Y HA 0.250 4.801 4.550 0.000 0.000 0.352 184 Y C 0.156 176.115 175.900 0.099 0.000 1.006 184 Y CA -0.744 57.383 58.100 0.043 0.000 1.277 184 Y CB 0.205 38.624 38.460 -0.068 0.000 1.136 184 Y HN 0.247 nan 8.280 nan 0.000 0.523 185 V N 6.031 126.087 119.914 0.238 0.000 2.493 185 V HA -0.146 3.974 4.120 0.000 0.000 0.292 185 V C 0.919 177.068 176.094 0.090 0.000 1.016 185 V CA 0.340 62.753 62.300 0.188 0.000 1.097 185 V CB 0.660 32.572 31.823 0.148 0.000 0.947 185 V HN 0.759 nan 8.190 nan 0.000 0.479 186 L N 3.544 124.833 121.223 0.109 0.000 2.408 186 L HA 0.452 4.792 4.340 0.000 0.000 0.215 186 L C 0.607 177.515 176.870 0.063 0.000 1.081 186 L CA 1.352 56.237 54.840 0.075 0.000 0.840 186 L CB 0.218 42.379 42.059 0.170 0.000 1.002 186 L HN 0.815 nan 8.230 nan 0.000 0.468 187 D N -2.413 118.054 120.400 0.113 0.000 2.792 187 D HA 0.302 4.942 4.640 0.000 0.000 0.335 187 D C -1.840 174.475 176.300 0.024 0.000 1.353 187 D CA -0.113 53.983 54.000 0.159 0.000 0.839 187 D CB 1.828 42.809 40.800 0.301 0.000 1.396 187 D HN -0.251 nan 8.370 nan 0.000 0.479 188 V N 2.309 122.184 119.914 -0.064 0.000 2.697 188 V HA 0.342 4.462 4.120 0.000 0.000 0.300 188 V C 0.181 176.104 176.094 -0.285 0.000 1.115 188 V CA -0.523 61.688 62.300 -0.149 0.000 0.912 188 V CB 1.461 33.197 31.823 -0.145 0.000 1.024 188 V HN 0.593 nan 8.190 nan 0.000 0.431 189 M N 4.407 123.771 119.600 -0.393 0.000 2.313 189 M HA 0.518 4.998 4.480 0.000 0.000 0.273 189 M C 0.086 176.192 176.300 -0.322 0.000 1.049 189 M CA 0.092 55.003 55.300 -0.648 0.000 1.004 189 M CB 0.005 31.817 32.600 -1.313 0.000 1.461 189 M HN 0.551 nan 8.290 nan 0.000 0.514 190 C N 1.642 120.929 119.300 -0.021 0.000 3.050 190 C HA 0.614 5.074 4.460 0.000 0.000 0.416 190 C C -2.243 172.906 174.990 0.265 0.000 0.994 190 C CA -0.547 58.601 59.018 0.217 0.000 1.222 190 C CB 1.005 28.884 27.740 0.232 0.000 1.612 190 C HN 0.717 nan 8.230 nan 0.000 0.550 191 W N 6.035 127.436 121.300 0.168 0.000 2.915 191 W HA 0.491 5.151 4.660 0.000 0.000 0.337 191 W C 0.250 176.868 176.519 0.164 0.000 1.102 191 W CA -0.706 56.717 57.345 0.130 0.000 1.224 191 W CB 1.281 30.846 29.460 0.175 0.000 1.416 191 W HN 0.964 nan 8.180 nan 0.000 0.503 192 R N 2.929 123.256 120.500 -0.289 0.000 3.211 192 R HA -0.232 4.108 4.340 0.000 0.000 0.240 192 R C 0.916 177.085 176.300 -0.218 0.000 0.915 192 R CA 1.360 57.360 56.100 -0.167 0.000 0.621 192 R CB -1.809 28.578 30.300 0.145 0.000 1.008 192 R HN 0.995 nan 8.270 nan 0.000 0.471 193 G N -0.687 107.791 108.800 -0.536 0.000 2.143 193 G HA2 -0.288 3.673 3.960 0.000 0.000 0.249 193 G HA3 -0.288 3.673 3.960 0.000 0.000 0.249 193 G C -0.218 174.182 174.900 -0.833 0.000 0.981 193 G CA 0.358 44.828 45.100 -1.050 0.000 0.665 193 G HN 0.646 nan 8.290 nan 0.000 0.528 194 H N 0.069 119.116 119.070 -0.039 0.000 2.658 194 H HA 0.356 4.912 4.556 0.001 0.000 0.337 194 H C -2.706 172.720 175.328 0.162 0.000 1.009 194 H CA -1.828 54.252 56.048 0.054 0.000 1.231 194 H CB 2.097 31.873 29.762 0.024 0.000 1.508 194 H HN 0.063 nan 8.280 nan 0.000 0.517 195 P HA 0.002 nan 4.420 nan 0.000 0.267 195 P C 0.055 177.432 177.300 0.129 0.000 1.205 195 P CA 0.356 63.632 63.100 0.293 0.000 0.765 195 P CB 0.335 32.252 31.700 0.363 0.000 0.828 196 F N 0.688 120.621 119.950 -0.029 0.000 2.678 196 F HA 0.154 4.681 4.527 0.001 0.000 0.305 196 F C 1.630 177.378 175.800 -0.088 0.000 1.090 196 F CA 0.065 58.022 58.000 -0.072 0.000 1.272 196 F CB -0.133 38.804 39.000 -0.105 0.000 1.060 196 F HN 0.298 nan 8.300 nan 0.000 0.576 197 Y N 0.469 120.744 120.300 -0.042 0.000 2.102 197 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 197 Y C 1.579 177.374 175.900 -0.176 0.000 1.178 197 Y CA 1.424 59.369 58.100 -0.259 0.000 1.146 197 Y CB -0.568 37.297 38.460 -0.992 0.000 0.968 197 Y HN -0.066 nan 8.280 nan 0.000 0.504 198 D N -0.172 120.209 120.400 -0.031 0.000 2.652 198 D HA 0.080 4.720 4.640 0.000 0.000 0.247 198 D C -0.603 175.869 176.300 0.288 0.000 1.232 198 D CA 0.466 54.477 54.000 0.017 0.000 0.863 198 D CB -0.696 40.071 40.800 -0.056 0.000 1.023 198 D HN 0.129 nan 8.370 nan 0.000 0.474 199 C N 0.451 119.956 119.300 0.341 0.000 2.547 199 C HA 0.275 4.736 4.460 0.000 0.000 0.313 199 C C 0.418 175.446 174.990 0.064 0.000 1.191 199 C CA -1.186 57.928 59.018 0.161 0.000 1.474 199 C CB 1.879 29.742 27.740 0.205 0.000 2.081 199 C HN 0.236 nan 8.230 nan 0.000 0.476 200 Q N 1.058 120.801 119.800 -0.094 0.000 2.349 200 Q HA 0.061 4.402 4.340 0.000 0.000 0.287 200 Q C 1.130 177.100 176.000 -0.051 0.000 1.044 200 Q CA 0.377 56.094 55.803 -0.144 0.000 0.918 200 Q CB 0.681 29.334 28.738 -0.142 0.000 1.242 200 Q HN 0.799 nan 8.270 nan 0.000 0.405 201 T N 1.742 116.207 114.554 -0.149 0.000 2.685 201 T HA -0.250 4.100 4.350 0.000 0.000 0.268 201 T C 1.314 175.763 174.700 -0.419 0.000 1.034 201 T CA 1.588 63.461 62.100 -0.378 0.000 1.149 201 T CB -0.207 68.371 68.868 -0.483 0.000 0.860 201 T HN 0.712 nan 8.240 nan 0.000 0.449 202 D N 0.138 120.406 120.400 -0.220 0.000 2.230 202 D HA -0.194 4.447 4.640 0.000 0.000 0.189 202 D C 1.845 178.195 176.300 0.083 0.000 1.006 202 D CA 1.594 55.553 54.000 -0.069 0.000 0.853 202 D CB -0.321 40.462 40.800 -0.027 0.000 0.959 202 D HN 0.384 nan 8.370 nan 0.000 0.449 203 F N 1.417 121.368 119.950 0.002 0.000 2.113 203 F HA -0.066 4.461 4.527 0.001 0.000 0.297 203 F C 2.768 178.726 175.800 0.264 0.000 1.103 203 F CA 1.421 59.502 58.000 0.136 0.000 1.248 203 F CB -0.294 38.756 39.000 0.082 0.000 0.999 203 F HN -0.132 nan 8.300 nan 0.000 0.475 204 R N -0.322 120.320 120.500 0.236 0.000 2.113 204 R HA -0.242 4.098 4.340 0.000 0.000 0.244 204 R C 2.495 178.915 176.300 0.199 0.000 1.142 204 R CA 2.317 58.514 56.100 0.161 0.000 0.953 204 R CB -1.043 29.325 30.300 0.113 0.000 0.860 204 R HN 0.372 nan 8.270 nan 0.000 0.438 205 F N -0.908 119.051 119.950 0.015 0.000 2.102 205 F HA -0.293 4.234 4.527 0.001 0.000 0.298 205 F C 2.486 178.321 175.800 0.059 0.000 1.105 205 F CA 0.710 58.721 58.000 0.019 0.000 1.239 205 F CB -0.507 38.473 39.000 -0.033 0.000 0.991 205 F HN 0.134 nan 8.300 nan 0.000 0.474 206 Y N 0.286 120.649 120.300 0.105 0.000 2.081 206 Y HA -0.364 4.186 4.550 0.001 0.000 0.280 206 Y C 2.526 178.370 175.900 -0.092 0.000 1.163 206 Y CA 1.877 59.963 58.100 -0.023 0.000 1.135 206 Y CB -1.004 37.410 38.460 -0.078 0.000 0.970 206 Y HN 0.198 nan 8.280 nan 0.000 0.498 207 W N 1.039 122.053 121.300 -0.476 0.000 2.331 207 W HA -0.313 4.347 4.660 0.000 0.000 0.291 207 W C 1.994 178.113 176.519 -0.666 0.000 1.214 207 W CA 2.111 59.054 57.345 -0.669 0.000 1.228 207 W CB -0.287 28.779 29.460 -0.658 0.000 1.135 207 W HN 0.309 nan 8.180 nan 0.000 0.537 208 M N -0.607 118.786 119.600 -0.344 0.000 2.066 208 M HA -0.231 4.249 4.480 0.000 0.000 0.259 208 M C 1.445 177.423 176.300 -0.536 0.000 1.074 208 M CA 1.824 56.854 55.300 -0.451 0.000 1.114 208 M CB -1.260 31.156 32.600 -0.306 0.000 1.306 208 M HN -0.116 nan 8.290 nan 0.000 0.411 209 H N -1.143 117.690 119.070 -0.394 0.000 2.562 209 H HA 0.050 4.606 4.556 0.000 0.000 0.274 209 H C 1.637 176.702 175.328 -0.438 0.000 1.038 209 H CA 0.552 56.395 56.048 -0.342 0.000 1.161 209 H CB -0.097 29.516 29.762 -0.249 0.000 1.318 209 H HN 0.218 nan 8.280 nan 0.000 0.617 210 S N -0.929 114.431 115.700 -0.567 0.000 2.593 210 S HA 0.117 4.587 4.470 0.000 0.000 0.235 210 S C 1.439 175.618 174.600 -0.702 0.000 1.059 210 S CA -0.050 57.745 58.200 -0.674 0.000 0.953 210 S CB 0.386 62.933 63.200 -1.088 0.000 0.897 210 S HN 0.069 nan 8.310 nan 0.000 0.507 211 K N 0.780 120.664 120.400 -0.859 0.000 2.425 211 K HA 0.503 4.824 4.320 0.000 0.000 0.201 211 K C 1.386 177.624 176.600 -0.604 0.000 1.128 211 K CA 0.104 55.859 56.287 -0.887 0.000 1.000 211 K CB -0.037 31.545 32.500 -1.529 0.000 0.961 211 K HN 0.243 nan 8.250 nan 0.000 0.555 212 L N 0.905 121.815 121.223 -0.522 0.000 2.023 212 L HA -0.042 4.298 4.340 0.000 0.000 0.205 212 L C -0.835 175.941 176.870 -0.155 0.000 1.073 212 L CA 1.240 55.917 54.840 -0.272 0.000 0.745 212 L CB -1.053 40.852 42.059 -0.257 0.000 0.900 212 L HN -0.001 nan 8.230 nan 0.000 0.435 213 P HA -0.122 nan 4.420 nan 0.000 0.230 213 P C 0.589 177.829 177.300 -0.100 0.000 1.158 213 P CA 1.051 64.085 63.100 -0.111 0.000 0.769 213 P CB 0.004 31.634 31.700 -0.116 0.000 0.807 214 E N -0.279 119.839 120.200 -0.137 0.000 2.403 214 E HA 0.045 4.395 4.350 0.000 0.000 0.188 214 E C 0.015 176.586 176.600 -0.047 0.000 1.056 214 E CA 0.145 56.482 56.400 -0.106 0.000 0.892 214 E CB 0.092 29.697 29.700 -0.159 0.000 1.049 214 E HN 0.323 nan 8.360 nan 0.000 0.465 215 E N 2.073 122.261 120.200 -0.019 0.000 2.113 215 E HA -0.002 4.349 4.350 0.000 0.000 0.273 215 E C 0.996 177.606 176.600 0.017 0.000 0.924 215 E CA -0.164 56.252 56.400 0.025 0.000 0.764 215 E CB 1.169 30.913 29.700 0.073 0.000 1.104 215 E HN 0.187 nan 8.360 nan 0.000 0.406 216 E N 3.013 123.222 120.200 0.014 0.000 2.520 216 E HA -0.268 4.082 4.350 0.000 0.000 0.248 216 E C 0.792 177.402 176.600 0.017 0.000 0.958 216 E CA 2.147 58.554 56.400 0.012 0.000 1.105 216 E CB -0.643 29.064 29.700 0.013 0.000 1.086 216 E HN 0.565 nan 8.360 nan 0.000 0.523 217 G N -0.029 108.788 108.800 0.028 0.000 4.250 217 G HA2 0.350 4.310 3.960 0.000 0.000 0.295 217 G HA3 0.350 4.310 3.960 0.000 0.000 0.295 217 G C 0.826 175.764 174.900 0.062 0.000 1.081 217 G CA 0.124 45.245 45.100 0.035 0.000 0.854 217 G HN 0.196 nan 8.290 nan 0.000 0.524 218 L N 0.927 122.194 121.223 0.073 0.000 2.187 218 L HA 0.118 4.459 4.340 0.000 0.000 0.213 218 L C 2.070 179.038 176.870 0.163 0.000 1.100 218 L CA 2.123 57.038 54.840 0.125 0.000 0.765 218 L CB -0.089 42.034 42.059 0.106 0.000 0.904 218 L HN 0.165 nan 8.230 nan 0.000 0.437 219 G N -0.935 107.924 108.800 0.098 0.000 3.448 219 G HA2 0.197 4.157 3.960 0.000 0.000 0.261 219 G HA3 0.197 4.157 3.960 0.000 0.000 0.261 219 G C 0.102 175.031 174.900 0.047 0.000 1.173 219 G CA -0.223 44.923 45.100 0.076 0.000 0.835 219 G HN 0.407 nan 8.290 nan 0.000 0.534 220 E N -0.502 119.731 120.200 0.055 0.000 2.408 220 E HA 0.352 4.703 4.350 0.000 0.000 0.275 220 E C -0.962 175.652 176.600 0.024 0.000 0.935 220 E CA -0.870 55.546 56.400 0.027 0.000 0.775 220 E CB 2.223 31.934 29.700 0.018 0.000 1.277 220 E HN 0.026 nan 8.360 nan 0.000 0.455 221 K N 1.686 122.082 120.400 -0.008 0.000 2.248 221 K HA 0.348 4.668 4.320 0.000 0.000 0.281 221 K C -0.890 175.696 176.600 -0.025 0.000 1.054 221 K CA 0.100 56.367 56.287 -0.034 0.000 0.903 221 K CB 0.696 33.150 32.500 -0.076 0.000 1.077 221 K HN 0.639 nan 8.250 nan 0.000 0.474 222 T N -0.274 114.271 114.554 -0.015 0.000 2.754 222 T HA 0.210 4.561 4.350 0.000 0.000 0.296 222 T C 0.638 175.335 174.700 -0.005 0.000 1.205 222 T CA -0.948 61.147 62.100 -0.008 0.000 1.009 222 T CB 1.134 70.008 68.868 0.010 0.000 1.368 222 T HN 0.404 nan 8.240 nan 0.000 0.509 223 K N -0.480 119.920 120.400 0.001 0.000 2.097 223 K HA 0.035 4.355 4.320 0.000 0.000 0.205 223 K C 1.736 178.355 176.600 0.032 0.000 1.050 223 K CA 1.197 57.489 56.287 0.008 0.000 0.938 223 K CB -0.499 32.005 32.500 0.007 0.000 0.718 223 K HN 0.530 nan 8.250 nan 0.000 0.442 224 L N 0.530 121.776 121.223 0.039 0.000 2.509 224 L HA 0.081 4.421 4.340 0.000 0.000 0.222 224 L C -0.108 176.819 176.870 0.095 0.000 1.123 224 L CA 0.727 55.601 54.840 0.057 0.000 0.856 224 L CB 0.004 42.086 42.059 0.039 0.000 0.985 224 L HN 0.064 nan 8.230 nan 0.000 0.456 225 N N -1.332 117.426 118.700 0.095 0.000 2.726 225 N HA 0.257 4.997 4.740 0.000 0.000 0.253 225 N C -2.258 173.312 175.510 0.101 0.000 1.530 225 N CA -1.104 52.036 53.050 0.151 0.000 0.772 225 N CB 1.003 39.575 38.487 0.142 0.000 1.220 225 N HN -0.187 nan 8.380 nan 0.000 0.508 226 P HA -0.042 nan 4.420 nan 0.000 0.215 226 P C -0.614 176.461 177.300 -0.376 0.000 1.153 226 P CA 1.242 64.223 63.100 -0.198 0.000 0.853 226 P CB 0.122 31.659 31.700 -0.272 0.000 0.788 227 F N -0.128 119.832 119.950 0.017 0.000 2.411 227 F HA 0.289 4.817 4.527 0.000 0.000 0.352 227 F C 0.888 176.687 175.800 -0.002 0.000 1.123 227 F CA -1.031 56.944 58.000 -0.041 0.000 1.044 227 F CB 0.926 39.853 39.000 -0.123 0.000 1.135 227 F HN -0.459 nan 8.300 nan 0.000 0.461 228 K N 3.977 124.424 120.400 0.078 0.000 2.349 228 K HA 0.236 4.556 4.320 0.000 0.000 0.288 228 K C -1.055 175.528 176.600 -0.028 0.000 1.058 228 K CA -0.080 56.240 56.287 0.055 0.000 0.953 228 K CB 0.541 33.032 32.500 -0.015 0.000 0.997 228 K HN 0.423 nan 8.250 nan 0.000 0.477 229 F N 2.651 122.647 119.950 0.077 0.000 2.390 229 F HA 0.170 4.697 4.527 0.001 0.000 0.361 229 F C 0.138 175.926 175.800 -0.019 0.000 1.124 229 F CA -0.611 57.423 58.000 0.057 0.000 1.149 229 F CB 1.027 40.083 39.000 0.093 0.000 1.160 229 F HN 0.099 nan 8.300 nan 0.000 0.501 230 V N 3.198 123.126 119.914 0.022 0.000 2.540 230 V HA 0.591 4.711 4.120 0.000 0.000 0.302 230 V C 0.344 176.485 176.094 0.078 0.000 1.035 230 V CA -1.013 61.294 62.300 0.012 0.000 0.873 230 V CB 1.724 33.511 31.823 -0.058 0.000 0.992 230 V HN 0.819 nan 8.190 nan 0.000 0.428 231 G N 4.180 112.981 108.800 0.001 0.000 2.370 231 G HA2 0.526 4.487 3.960 0.000 0.000 0.272 231 G HA3 0.526 4.487 3.960 0.000 0.000 0.272 231 G C -0.486 174.415 174.900 0.001 0.000 1.208 231 G CA -0.504 44.516 45.100 -0.133 0.000 0.856 231 G HN 0.627 nan 8.290 nan 0.000 0.500 232 L N 2.423 123.671 121.223 0.043 0.000 2.360 232 L HA 0.191 4.531 4.340 0.000 0.000 0.276 232 L C 0.905 177.877 176.870 0.171 0.000 1.121 232 L CA -0.382 54.544 54.840 0.143 0.000 0.845 232 L CB 0.834 42.935 42.059 0.070 0.000 1.143 232 L HN 0.497 nan 8.230 nan 0.000 0.452 233 K N 2.744 123.240 120.400 0.160 0.000 2.286 233 K HA 0.108 4.428 4.320 0.000 0.000 0.256 233 K C -0.370 175.958 176.600 -0.453 0.000 0.999 233 K CA -0.147 56.061 56.287 -0.132 0.000 0.908 233 K CB 0.361 32.719 32.500 -0.236 0.000 0.981 233 K HN 0.652 nan 8.250 nan 0.000 0.500 234 N N -0.411 117.814 118.700 -0.791 0.000 2.405 234 N HA 0.613 5.353 4.740 0.000 0.000 0.285 234 N C -1.347 173.608 175.510 -0.925 0.000 1.262 234 N CA -0.832 51.812 53.050 -0.677 0.000 0.773 234 N CB 0.979 39.284 38.487 -0.303 0.000 1.490 234 N HN 0.260 nan 8.380 nan 0.000 0.486 235 F N -2.555 117.425 119.950 0.050 0.000 2.626 235 F HA 0.643 5.171 4.527 0.001 0.000 0.311 235 F C -2.510 173.348 175.800 0.098 0.000 1.088 235 F CA -2.218 55.819 58.000 0.063 0.000 0.949 235 F CB 1.347 40.389 39.000 0.069 0.000 1.322 235 F HN 0.275 nan 8.300 nan 0.000 0.461 236 P HA 0.140 nan 4.420 nan 0.000 0.272 236 P C -0.317 177.130 177.300 0.246 0.000 1.230 236 P CA -0.247 62.988 63.100 0.225 0.000 0.788 236 P CB 0.566 32.367 31.700 0.168 0.000 0.949 237 C N 0.034 119.486 119.300 0.252 0.000 2.589 237 C HA 0.137 4.597 4.460 0.000 0.000 0.307 237 C C 0.999 176.096 174.990 0.179 0.000 1.328 237 C CA 0.062 59.239 59.018 0.266 0.000 1.742 237 C CB -1.874 26.086 27.740 0.367 0.000 2.037 237 C HN 0.601 nan 8.230 nan 0.000 0.592 238 T N -0.791 113.850 114.554 0.144 0.000 2.926 238 T HA 0.130 4.480 4.350 0.000 0.000 0.307 238 T C -1.356 173.392 174.700 0.081 0.000 1.059 238 T CA -0.577 61.584 62.100 0.101 0.000 1.122 238 T CB 0.853 69.774 68.868 0.087 0.000 0.972 238 T HN 0.037 nan 8.240 nan 0.000 0.545 239 P HA -0.151 nan 4.420 nan 0.000 0.215 239 P C 1.418 178.740 177.300 0.038 0.000 1.163 239 P CA 1.424 64.549 63.100 0.042 0.000 0.894 239 P CB 0.047 31.765 31.700 0.030 0.000 0.791 240 E N -0.918 119.304 120.200 0.036 0.000 2.150 240 E HA -0.128 4.222 4.350 0.000 0.000 0.193 240 E C 2.147 178.765 176.600 0.029 0.000 0.985 240 E CA 1.055 57.472 56.400 0.028 0.000 0.814 240 E CB -0.451 29.265 29.700 0.027 0.000 0.752 240 E HN 0.189 nan 8.360 nan 0.000 0.466 241 S N 0.807 116.535 115.700 0.047 0.000 2.345 241 S HA -0.097 4.373 4.470 0.000 0.000 0.220 241 S C 2.032 176.645 174.600 0.022 0.000 1.031 241 S CA 0.686 58.917 58.200 0.051 0.000 0.996 241 S CB -0.190 63.069 63.200 0.099 0.000 0.882 241 S HN 0.161 nan 8.310 nan 0.000 0.445 242 L N 1.049 122.301 121.223 0.048 0.000 2.081 242 L HA -0.200 4.140 4.340 0.000 0.000 0.212 242 L C 2.800 179.671 176.870 0.000 0.000 1.080 242 L CA 1.163 56.027 54.840 0.039 0.000 0.754 242 L CB -1.024 41.084 42.059 0.080 0.000 0.893 242 L HN 0.466 nan 8.230 nan 0.000 0.433 243 C N -0.185 119.116 119.300 0.002 0.000 2.413 243 C HA -0.186 4.275 4.460 0.000 0.000 0.277 243 C C 2.529 177.501 174.990 -0.031 0.000 1.228 243 C CA 0.793 59.806 59.018 -0.009 0.000 1.731 243 C CB -0.765 26.974 27.740 -0.002 0.000 2.042 243 C HN 0.560 nan 8.230 nan 0.000 0.468 244 D N 0.401 120.775 120.400 -0.043 0.000 2.144 244 D HA -0.105 4.535 4.640 0.000 0.000 0.199 244 D C 2.148 178.370 176.300 -0.130 0.000 0.984 244 D CA 1.181 55.138 54.000 -0.072 0.000 0.834 244 D CB -0.216 40.548 40.800 -0.060 0.000 0.955 244 D HN 0.313 nan 8.370 nan 0.000 0.465 245 V N 1.505 121.313 119.914 -0.176 0.000 2.295 245 V HA -0.212 3.908 4.120 0.000 0.000 0.246 245 V C 2.507 178.545 176.094 -0.094 0.000 1.049 245 V CA 1.124 63.259 62.300 -0.275 0.000 1.024 245 V CB -0.414 31.206 31.823 -0.338 0.000 0.648 245 V HN 0.211 nan 8.190 nan 0.000 0.447 246 L N 0.889 122.082 121.223 -0.050 0.000 2.633 246 L HA -0.028 4.312 4.340 0.000 0.000 0.235 246 L C 1.316 178.190 176.870 0.007 0.000 1.163 246 L CA 1.069 55.906 54.840 -0.004 0.000 0.859 246 L CB -0.361 41.696 42.059 -0.004 0.000 0.973 246 L HN 0.528 nan 8.230 nan 0.000 0.451 247 S N -2.347 113.341 115.700 -0.020 0.000 2.809 247 S HA 0.404 4.874 4.470 0.000 0.000 0.248 247 S C 0.126 174.687 174.600 -0.065 0.000 1.071 247 S CA -0.668 57.517 58.200 -0.026 0.000 1.059 247 S CB 0.209 63.390 63.200 -0.033 0.000 0.923 247 S HN 0.078 nan 8.310 nan 0.000 0.516 248 M N 1.390 120.943 119.600 -0.078 0.000 2.513 248 M HA 0.501 4.981 4.480 0.000 0.000 0.291 248 M C -1.099 175.039 176.300 -0.271 0.000 1.190 248 M CA -0.435 54.711 55.300 -0.258 0.000 0.960 248 M CB 0.664 32.946 32.600 -0.529 0.000 1.517 248 M HN 0.046 nan 8.290 nan 0.000 0.499 249 D N 0.374 120.497 120.400 -0.462 0.000 2.391 249 D HA 0.542 5.182 4.640 0.000 0.000 0.245 249 D C -1.426 174.513 176.300 -0.602 0.000 1.069 249 D CA -0.061 53.735 54.000 -0.341 0.000 0.831 249 D CB 1.107 41.783 40.800 -0.207 0.000 1.204 249 D HN 0.154 nan 8.370 nan 0.000 0.503 250 F N 1.258 121.038 119.950 -0.283 0.000 2.556 250 F HA 0.403 4.930 4.527 0.000 0.000 0.327 250 F C -1.306 174.163 175.800 -0.552 0.000 1.059 250 F CA -2.203 55.465 58.000 -0.553 0.000 0.953 250 F CB 1.260 39.670 39.000 -0.983 0.000 1.227 250 F HN 0.216 nan 8.300 nan 0.000 0.478 251 P HA 0.005 nan 4.420 nan 0.000 0.239 251 P C -0.947 176.322 177.300 -0.052 0.000 1.184 251 P CA 0.899 63.911 63.100 -0.147 0.000 0.760 251 P CB -0.270 31.446 31.700 0.027 0.000 0.884 252 F N -1.605 118.384 119.950 0.066 0.000 2.650 252 F HA 0.570 5.098 4.527 0.000 0.000 0.320 252 F C -0.102 175.694 175.800 -0.008 0.000 1.091 252 F CA -1.981 56.009 58.000 -0.017 0.000 0.962 252 F CB 0.928 39.818 39.000 -0.183 0.000 1.363 252 F HN -0.286 nan 8.300 nan 0.000 0.482 253 E N 0.993 121.363 120.200 0.284 0.000 2.289 253 E HA 0.451 4.801 4.350 0.000 0.000 0.278 253 E C -1.098 175.631 176.600 0.215 0.000 1.032 253 E CA -0.820 55.693 56.400 0.187 0.000 0.854 253 E CB 1.673 31.436 29.700 0.105 0.000 1.046 253 E HN 0.508 nan 8.360 nan 0.000 0.409 254 V N 3.678 123.681 119.914 0.148 0.000 2.637 254 V HA -0.059 4.061 4.120 0.000 0.000 0.296 254 V C 0.715 176.827 176.094 0.030 0.000 1.046 254 V CA 0.301 62.639 62.300 0.063 0.000 1.066 254 V CB 1.012 32.811 31.823 -0.039 0.000 0.968 254 V HN 0.915 nan 8.190 nan 0.000 0.483 255 D N 2.329 122.734 120.400 0.008 0.000 2.566 255 D HA 0.281 4.922 4.640 0.000 0.000 0.253 255 D C 0.610 176.939 176.300 0.048 0.000 0.992 255 D CA 1.450 55.499 54.000 0.083 0.000 0.940 255 D CB 1.089 41.971 40.800 0.137 0.000 1.095 255 D HN 0.718 nan 8.370 nan 0.000 0.480 256 G N -0.566 108.198 108.800 -0.060 0.000 2.490 256 G HA2 0.482 4.442 3.960 0.000 0.000 0.308 256 G HA3 0.482 4.442 3.960 0.000 0.000 0.308 256 G C -1.880 172.720 174.900 -0.500 0.000 1.286 256 G CA -0.677 44.092 45.100 -0.552 0.000 0.825 256 G HN 0.105 nan 8.290 nan 0.000 0.479 257 L N 0.376 121.157 121.223 -0.738 0.000 2.386 257 L HA 0.615 4.956 4.340 0.000 0.000 0.271 257 L C -0.579 176.159 176.870 -0.220 0.000 0.993 257 L CA -0.732 53.877 54.840 -0.386 0.000 0.819 257 L CB 2.117 43.968 42.059 -0.346 0.000 1.294 257 L HN 0.280 nan 8.230 nan 0.000 0.414 258 L N 2.556 123.728 121.223 -0.084 0.000 2.325 258 L HA 0.535 4.875 4.340 0.000 0.000 0.278 258 L C -1.265 175.544 176.870 -0.101 0.000 1.023 258 L CA -0.427 54.500 54.840 0.145 0.000 0.811 258 L CB 1.831 44.117 42.059 0.379 0.000 1.249 258 L HN 0.406 nan 8.230 nan 0.000 0.431 259 F N 1.755 121.893 119.950 0.313 0.000 2.500 259 F HA 0.387 4.914 4.527 0.000 0.000 0.349 259 F C -0.515 175.594 175.800 0.514 0.000 1.127 259 F CA -0.497 57.772 58.000 0.447 0.000 0.998 259 F CB 0.852 40.062 39.000 0.350 0.000 1.237 259 F HN 0.203 nan 8.300 nan 0.000 0.439 260 Y N 1.000 121.615 120.300 0.525 0.000 2.323 260 Y HA 0.268 4.818 4.550 0.000 0.000 0.331 260 Y C 0.308 176.177 175.900 -0.053 0.000 1.092 260 Y CA -0.717 57.531 58.100 0.245 0.000 1.150 260 Y CB 0.892 39.434 38.460 0.136 0.000 1.200 260 Y HN 0.499 nan 8.280 nan 0.000 0.472 261 H N 3.248 121.978 119.070 -0.566 0.000 2.742 261 H HA 0.158 4.714 4.556 0.000 0.000 0.302 261 H C 0.807 175.864 175.328 -0.453 0.000 1.069 261 H CA -0.183 55.217 56.048 -1.081 0.000 1.446 261 H CB 0.862 29.781 29.762 -1.405 0.000 1.462 261 H HN 0.690 nan 8.280 nan 0.000 0.499 262 K N 2.804 122.813 120.400 -0.652 0.000 2.242 262 K HA -0.250 4.070 4.320 0.000 0.000 0.206 262 K C 0.892 177.352 176.600 -0.233 0.000 1.045 262 K CA 1.806 57.880 56.287 -0.356 0.000 0.930 262 K CB 0.117 32.433 32.500 -0.307 0.000 0.726 262 K HN 0.774 nan 8.250 nan 0.000 0.462 263 Q N 0.279 120.001 119.800 -0.130 0.000 2.246 263 Q HA 0.053 4.394 4.340 0.000 0.000 0.202 263 Q C -0.490 175.462 176.000 -0.080 0.000 0.883 263 Q CA 0.031 55.815 55.803 -0.031 0.000 0.952 263 Q CB 0.794 29.580 28.738 0.081 0.000 1.078 263 Q HN 0.125 nan 8.270 nan 0.000 0.493 264 T N 0.737 115.254 114.554 -0.063 0.000 2.832 264 T HA 0.187 4.537 4.350 0.000 0.000 0.296 264 T C -0.142 174.509 174.700 -0.082 0.000 0.968 264 T CA -0.355 61.709 62.100 -0.061 0.000 1.107 264 T CB 0.723 69.593 68.868 0.002 0.000 0.916 264 T HN 0.210 nan 8.240 nan 0.000 0.517 265 H N 0.420 119.523 119.070 0.055 0.000 2.598 265 H HA 0.234 4.790 4.556 0.000 0.000 0.371 265 H C -0.682 174.728 175.328 0.136 0.000 1.468 265 H CA -0.158 55.941 56.048 0.084 0.000 1.454 265 H CB 0.361 30.163 29.762 0.067 0.000 1.579 265 H HN 0.615 nan 8.280 nan 0.000 0.611 266 Y N 1.444 121.866 120.300 0.203 0.000 2.504 266 Y HA 0.214 4.764 4.550 0.000 0.000 0.339 266 Y C -0.576 175.465 175.900 0.235 0.000 0.974 266 Y CA -0.718 57.491 58.100 0.181 0.000 1.232 266 Y CB 0.344 38.868 38.460 0.106 0.000 1.108 266 Y HN 0.517 nan 8.280 nan 0.000 0.509 267 S N 7.097 122.805 115.700 0.014 0.000 2.456 267 S HA 0.614 5.084 4.470 0.000 0.000 0.316 267 S C -3.051 171.539 174.600 -0.017 0.000 1.089 267 S CA -1.924 56.339 58.200 0.105 0.000 1.101 267 S CB 1.636 64.899 63.200 0.104 0.000 0.995 267 S HN 0.401 nan 8.310 nan 0.000 0.468 268 P HA 0.465 nan 4.420 nan 0.000 0.267 268 P C 0.865 178.194 177.300 0.047 0.000 1.200 268 P CA 1.198 64.362 63.100 0.106 0.000 0.772 268 P CB 0.193 32.015 31.700 0.203 0.000 0.855 269 G N 1.440 110.255 108.800 0.024 0.000 2.631 269 G HA2 -0.105 3.855 3.960 0.000 0.000 0.504 269 G HA3 -0.105 3.855 3.960 0.000 0.000 0.504 269 G C -0.594 174.294 174.900 -0.019 0.000 1.306 269 G CA -0.699 44.407 45.100 0.010 0.000 0.897 269 G HN 0.496 nan 8.290 nan 0.000 0.520 270 S N -0.632 115.060 115.700 -0.014 0.000 2.572 270 S HA 0.631 5.101 4.470 0.000 0.000 0.279 270 S C 0.485 175.078 174.600 -0.012 0.000 1.341 270 S CA 0.886 59.074 58.200 -0.020 0.000 1.043 270 S CB 1.501 64.696 63.200 -0.009 0.000 0.887 270 S HN 1.665 nan 8.310 nan 0.000 0.516 271 T N 1.377 115.923 114.554 -0.013 0.000 3.159 271 T HA 0.419 4.769 4.350 0.000 0.000 0.343 271 T C -2.794 171.925 174.700 0.032 0.000 1.364 271 T CA -1.377 60.726 62.100 0.005 0.000 1.102 271 T CB 1.432 70.292 68.868 -0.013 0.000 1.263 271 T HN 0.201 nan 8.240 nan 0.000 0.477 272 P HA 0.250 nan 4.420 nan 0.000 0.237 272 P C 1.279 178.705 177.300 0.210 0.000 1.178 272 P CA 0.288 63.460 63.100 0.119 0.000 0.766 272 P CB 0.051 31.814 31.700 0.106 0.000 0.876 273 L N -1.229 120.068 121.223 0.124 0.000 2.610 273 L HA 0.089 4.429 4.340 0.000 0.000 0.232 273 L C 0.820 177.748 176.870 0.097 0.000 1.149 273 L CA 0.216 55.104 54.840 0.080 0.000 0.872 273 L CB 0.141 42.167 42.059 -0.056 0.000 0.992 273 L HN -0.103 nan 8.230 nan 0.000 0.447 274 V N -0.522 119.466 119.914 0.124 0.000 2.612 274 V HA 0.800 4.921 4.120 0.000 0.000 0.301 274 V C -0.219 175.973 176.094 0.164 0.000 1.059 274 V CA -0.367 61.967 62.300 0.056 0.000 0.886 274 V CB 1.548 33.103 31.823 -0.446 0.000 1.007 274 V HN 0.030 nan 8.190 nan 0.000 0.426 275 G N 5.517 114.519 108.800 0.338 0.000 2.537 275 G HA2 0.664 4.624 3.960 0.000 0.000 0.323 275 G HA3 0.664 4.624 3.960 0.000 0.000 0.323 275 G C -1.537 173.637 174.900 0.458 0.000 1.207 275 G CA -0.773 44.518 45.100 0.319 0.000 0.976 275 G HN 1.005 nan 8.290 nan 0.000 0.487 276 W N 1.157 122.536 121.300 0.132 0.000 2.915 276 W HA 0.716 5.377 4.660 0.000 0.000 0.337 276 W C -2.262 174.370 176.519 0.189 0.000 1.102 276 W CA -0.795 56.578 57.345 0.045 0.000 1.224 276 W CB 1.623 30.899 29.460 -0.306 0.000 1.416 276 W HN 0.410 nan 8.180 nan 0.000 0.503 277 L N 5.476 126.367 121.223 -0.554 0.000 2.505 277 L HA 0.452 4.793 4.340 0.000 0.000 0.259 277 L C -0.041 176.409 176.870 -0.701 0.000 0.952 277 L CA -1.144 53.541 54.840 -0.258 0.000 0.840 277 L CB 2.157 44.244 42.059 0.047 0.000 1.358 277 L HN 0.367 nan 8.230 nan 0.000 0.409 278 R N 1.649 121.870 120.500 -0.465 0.000 2.531 278 R HA 0.259 4.599 4.340 0.000 0.000 0.273 278 R C -1.754 174.177 176.300 -0.615 0.000 1.070 278 R CA -2.064 53.662 56.100 -0.623 0.000 1.112 278 R CB 0.596 30.447 30.300 -0.748 0.000 1.049 278 R HN 0.263 nan 8.270 nan 0.000 0.508 279 P HA -0.177 nan 4.420 nan 0.000 0.217 279 P C 0.854 178.065 177.300 -0.150 0.000 1.148 279 P CA 1.622 64.592 63.100 -0.217 0.000 0.834 279 P CB -0.123 31.522 31.700 -0.090 0.000 0.783 280 Y N -2.821 117.459 120.300 -0.034 0.000 2.395 280 Y HA 0.103 4.653 4.550 0.001 0.000 0.293 280 Y C 2.083 177.951 175.900 -0.054 0.000 1.123 280 Y CA 0.422 58.499 58.100 -0.037 0.000 1.227 280 Y CB -1.728 36.711 38.460 -0.035 0.000 1.012 280 Y HN -0.149 nan 8.280 nan 0.000 0.552 281 M N 0.015 119.471 119.600 -0.240 0.000 2.476 281 M HA -0.082 4.399 4.480 0.000 0.000 0.262 281 M C 1.722 177.960 176.300 -0.104 0.000 1.079 281 M CA 0.662 55.868 55.300 -0.158 0.000 1.104 281 M CB -0.194 32.241 32.600 -0.274 0.000 1.409 281 M HN 0.256 nan 8.290 nan 0.000 0.467 282 V N 0.124 119.990 119.914 -0.079 0.000 2.255 282 V HA -0.185 3.935 4.120 0.000 0.000 0.243 282 V C 2.133 178.211 176.094 -0.026 0.000 1.038 282 V CA 2.153 64.431 62.300 -0.036 0.000 1.008 282 V CB -0.682 31.146 31.823 0.009 0.000 0.645 282 V HN 0.549 nan 8.190 nan 0.000 0.449 283 S N 0.789 116.483 115.700 -0.010 0.000 2.786 283 S HA -0.041 4.429 4.470 0.000 0.000 0.223 283 S C 0.586 175.179 174.600 -0.011 0.000 0.956 283 S CA 0.791 58.989 58.200 -0.005 0.000 0.961 283 S CB -0.573 62.631 63.200 0.007 0.000 0.784 283 S HN 0.878 nan 8.310 nan 0.000 0.519 284 D N -1.820 118.565 120.400 -0.025 0.000 2.523 284 D HA 0.165 4.805 4.640 0.000 0.000 0.269 284 D C 0.613 176.880 176.300 -0.054 0.000 1.374 284 D CA -0.343 53.638 54.000 -0.032 0.000 0.820 284 D CB -0.125 40.660 40.800 -0.025 0.000 1.211 284 D HN 0.265 nan 8.370 nan 0.000 0.502 285 V N -0.032 119.843 119.914 -0.065 0.000 3.612 285 V HA 0.323 4.443 4.120 0.000 0.000 0.268 285 V C 1.292 177.340 176.094 -0.077 0.000 1.365 285 V CA 0.492 62.743 62.300 -0.082 0.000 1.044 285 V CB 0.491 32.248 31.823 -0.110 0.000 0.820 285 V HN 0.213 nan 8.190 nan 0.000 0.444 286 L N -0.736 120.449 121.223 -0.063 0.000 3.327 286 L HA 0.730 5.071 4.340 0.000 0.000 0.168 286 L C 0.876 177.727 176.870 -0.032 0.000 1.196 286 L CA 0.631 55.437 54.840 -0.056 0.000 0.848 286 L CB 0.414 42.437 42.059 -0.060 0.000 1.459 286 L HN 0.241 nan 8.230 nan 0.000 0.574 287 G N 0.659 109.447 108.800 -0.020 0.000 2.225 287 G HA2 0.413 4.373 3.960 0.000 0.000 0.184 287 G HA3 0.413 4.373 3.960 0.000 0.000 0.184 287 G C -1.461 173.437 174.900 -0.003 0.000 2.549 287 G CA -0.453 44.640 45.100 -0.011 0.000 0.925 287 G HN -0.007 nan 8.290 nan 0.000 0.550 288 V N 0.743 120.657 119.914 -0.001 0.000 3.232 288 V HA 0.900 5.020 4.120 0.000 0.000 0.303 288 V C 0.939 177.034 176.094 0.002 0.000 1.311 288 V CA -0.396 61.906 62.300 0.003 0.000 1.061 288 V CB 1.709 33.536 31.823 0.008 0.000 1.085 288 V HN 1.741 nan 8.190 nan 0.000 0.447 289 A N 0.877 123.698 122.820 0.002 0.000 2.433 289 A HA 0.497 4.817 4.320 0.000 0.000 0.250 289 A C 0.359 177.946 177.584 0.005 0.000 1.113 289 A CA 0.759 52.797 52.037 0.002 0.000 0.794 289 A CB 0.280 19.279 19.000 -0.001 0.000 1.067 289 A HN 1.962 nan 8.150 nan 0.000 0.510 290 V N -2.940 116.977 119.914 0.005 0.000 2.947 290 V HA 0.274 4.395 4.120 0.000 0.000 0.381 290 V C -2.241 173.860 176.094 0.011 0.000 1.376 290 V CA -0.334 61.972 62.300 0.011 0.000 1.292 290 V CB -0.337 31.492 31.823 0.011 0.000 1.295 290 V HN 0.625 nan 8.190 nan 0.000 0.617 291 P HA 0.287 nan 4.420 nan 0.000 0.207 291 P C 1.950 179.259 177.300 0.014 0.000 1.208 291 P CA 2.122 65.226 63.100 0.008 0.000 0.908 291 P CB 0.213 31.914 31.700 0.002 0.000 0.744 292 A N 0.045 122.874 122.820 0.016 0.000 1.822 292 A HA 0.061 4.381 4.320 0.000 0.000 0.214 292 A C 2.449 180.055 177.584 0.036 0.000 1.245 292 A CA 1.988 54.038 52.037 0.023 0.000 0.608 292 A CB -1.854 17.159 19.000 0.023 0.000 0.896 292 A HN 0.256 nan 8.150 nan 0.000 0.457 293 G N -0.669 108.157 108.800 0.042 0.000 2.448 293 G HA2 0.001 3.961 3.960 0.000 0.000 0.218 293 G HA3 0.001 3.961 3.960 0.000 0.000 0.218 293 G C -0.195 174.754 174.900 0.081 0.000 1.135 293 G CA 0.986 46.119 45.100 0.055 0.000 0.784 293 G HN 0.533 nan 8.290 nan 0.000 0.543 294 P HA -0.044 nan 4.420 nan 0.000 0.218 294 P C 0.985 178.352 177.300 0.111 0.000 1.148 294 P CA 0.222 63.386 63.100 0.106 0.000 0.822 294 P CB -0.135 31.601 31.700 0.061 0.000 0.784 295 L N 1.848 123.108 121.223 0.061 0.000 2.745 295 L HA 0.074 4.415 4.340 0.000 0.000 0.273 295 L C 0.005 176.893 176.870 0.030 0.000 1.156 295 L CA 0.667 55.524 54.840 0.028 0.000 0.982 295 L CB -1.446 40.624 42.059 0.018 0.000 1.295 295 L HN -0.153 nan 8.230 nan 0.000 0.483 296 T N 4.577 119.101 114.554 -0.050 0.000 2.733 296 T HA 0.489 4.839 4.350 0.000 0.000 0.294 296 T C 0.619 175.207 174.700 -0.187 0.000 0.956 296 T CA 0.390 62.376 62.100 -0.189 0.000 0.987 296 T CB -0.199 68.238 68.868 -0.719 0.000 0.920 296 T HN 1.261 nan 8.240 nan 0.000 0.470 347 S N -0.538 115.167 115.700 0.007 0.000 2.689 347 S HA 0.787 5.257 4.470 0.000 0.000 0.274 347 S C -0.598 174.012 174.600 0.017 0.000 1.176 347 S CA -0.462 57.746 58.200 0.014 0.000 1.014 347 S CB 1.493 64.709 63.200 0.026 0.000 1.071 347 S HN 1.368 nan 8.310 nan 0.000 0.478 348 S N 1.109 116.804 115.700 -0.009 0.000 2.715 348 S HA 0.752 5.222 4.470 0.000 0.000 0.307 348 S C -1.022 173.560 174.600 -0.030 0.000 1.119 348 S CA -0.758 57.398 58.200 -0.073 0.000 0.937 348 S CB 0.726 63.832 63.200 -0.157 0.000 1.150 348 S HN 0.939 nan 8.310 nan 0.000 0.521 349 H N -0.347 118.718 119.070 -0.007 0.000 2.504 349 H HA 0.741 5.297 4.556 0.000 0.000 0.322 349 H C -0.605 174.712 175.328 -0.019 0.000 1.055 349 H CA -0.696 55.345 56.048 -0.011 0.000 1.231 349 H CB 1.276 31.033 29.762 -0.009 0.000 1.417 349 H HN 0.316 nan 8.280 nan 0.000 0.472 350 S N 3.838 119.563 115.700 0.042 0.000 2.609 350 S HA 0.318 4.788 4.470 0.000 0.000 0.250 350 S C -2.877 171.704 174.600 -0.031 0.000 1.112 350 S CA -1.021 57.174 58.200 -0.008 0.000 1.102 350 S CB 0.486 63.664 63.200 -0.036 0.000 1.124 350 S HN 0.767 nan 8.310 nan 0.000 0.460 351 P HA 0.556 nan 4.420 nan 0.000 0.186 351 P C -2.035 175.092 177.300 -0.288 0.000 1.878 351 P CA -0.248 62.766 63.100 -0.143 0.000 1.225 351 P CB 0.171 31.835 31.700 -0.061 0.000 1.717 352 D N -0.297 119.895 120.400 -0.346 0.000 2.602 352 D HA 0.275 4.916 4.640 0.000 0.000 0.245 352 D C -0.709 175.403 176.300 -0.314 0.000 1.325 352 D CA -0.469 53.313 54.000 -0.364 0.000 0.952 352 D CB 0.271 40.985 40.800 -0.143 0.000 1.317 352 D HN 0.199 nan 8.370 nan 0.000 0.577 353 H N 0.243 119.318 119.070 0.009 0.000 2.457 353 H HA 0.748 5.304 4.556 0.000 0.000 0.335 353 H C -2.135 173.197 175.328 0.006 0.000 1.115 353 H CA -1.789 54.263 56.048 0.007 0.000 1.219 353 H CB 0.269 30.035 29.762 0.007 0.000 1.471 353 H HN 0.257 nan 8.280 nan 0.000 0.491 354 P HA 0.314 nan 4.420 nan 0.000 0.298 354 P C 0.628 177.961 177.300 0.055 0.000 1.314 354 P CA -0.791 62.352 63.100 0.071 0.000 0.854 354 P CB 2.184 33.912 31.700 0.045 0.000 1.019 355 G N 0.021 108.844 108.800 0.039 0.000 2.490 355 G HA2 -0.131 3.829 3.960 0.000 0.000 0.211 355 G HA3 -0.131 3.829 3.960 0.000 0.000 0.211 355 G C 1.474 176.384 174.900 0.017 0.000 1.159 355 G CA 0.466 45.580 45.100 0.023 0.000 0.819 355 G HN 0.617 nan 8.290 nan 0.000 0.539 356 C N -0.529 118.781 119.300 0.017 0.000 2.393 356 C HA 0.061 4.522 4.460 0.000 0.000 0.276 356 C C 1.215 176.212 174.990 0.011 0.000 1.215 356 C CA 0.804 59.829 59.018 0.012 0.000 1.743 356 C CB -0.890 26.857 27.740 0.012 0.000 2.044 356 C HN 0.772 nan 8.230 nan 0.000 0.464 357 L N -0.399 120.832 121.223 0.014 0.000 3.162 357 L HA -0.161 4.179 4.340 0.000 0.000 0.673 357 L C -0.407 176.469 176.870 0.009 0.000 1.045 357 L CA 0.880 55.728 54.840 0.013 0.000 1.297 357 L CB -1.231 40.835 42.059 0.013 0.000 1.732 357 L HN 0.538 nan 8.230 nan 0.000 0.855 358 M N 1.031 120.636 119.600 0.009 0.000 2.561 358 M HA 0.336 4.816 4.480 0.000 0.000 0.266 358 M C 1.293 177.597 176.300 0.006 0.000 0.983 358 M CA -0.047 55.257 55.300 0.006 0.000 1.080 358 M CB 0.949 33.552 32.600 0.005 0.000 1.554 358 M HN 0.583 nan 8.290 nan 0.000 0.604 359 E N 0.993 121.196 120.200 0.005 0.000 2.002 359 E HA -0.129 4.221 4.350 0.000 0.000 0.205 359 E C -0.013 176.590 176.600 0.004 0.000 1.020 359 E CA 1.608 58.011 56.400 0.004 0.000 0.856 359 E CB 0.280 29.982 29.700 0.003 0.000 0.788 359 E HN 0.550 nan 8.360 nan 0.000 0.477 360 N N 0.000 118.702 118.700 0.004 0.000 1.763 360 N HA 0.000 4.740 4.740 0.000 0.000 0.220 360 N CA 0.000 53.052 53.050 0.003 0.000 0.885 360 N CB 0.000 38.488 38.487 0.002 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667