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 3op1_1_C DATA FIRST_RESID 2 DATA SEQUENCE IITIPIKNQK DIGTPSDSVV VLGYFDGIHK GHQELFRVAN KAARKDLLPI DATA SEQUENCE VVXTFNESPK IALEPYHPDL FLHILNPAER ERKLKREGVE ELYLLDFSSQ DATA SEQUENCE FASLTAQEFF ATYIKAXNAK IIVAGFDYTF GSDKKTAEDL KNYFDGEVII DATA SEQUENCE VPPVEDEKGK ISSTRIRQAI LDGNVKEAGK LLGAPLPSRG XVVHGXXXXX DATA SEQUENCE XXXXPTANLV LLDRTYXPAD GVYVVDVEIQ RQKYRAXASV GXXXXXXXXX DATA SEQUENCE ARFEVNIFDF NQDIYGETVX VYWLDRI 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.050 176.117 -0.112 0.000 1.063 2 I CA 0.000 61.232 61.300 -0.113 0.000 1.566 2 I CB 0.000 37.918 38.000 -0.137 0.000 1.214 3 I N 6.027 126.514 120.570 -0.138 0.000 2.328 3 I HA 0.289 4.450 4.170 -0.016 0.000 0.287 3 I C 0.082 176.091 176.117 -0.180 0.000 1.012 3 I CA -0.486 60.733 61.300 -0.135 0.000 1.195 3 I CB 1.507 39.433 38.000 -0.123 0.000 1.350 3 I HN 0.427 nan 8.210 nan 0.000 0.464 4 T N 7.528 122.005 114.554 -0.128 0.000 2.761 4 T HA 0.518 4.859 4.350 -0.016 0.000 0.296 4 T C 0.043 174.695 174.700 -0.081 0.000 0.934 4 T CA 0.087 62.118 62.100 -0.116 0.000 1.091 4 T CB 0.392 69.217 68.868 -0.072 0.000 0.896 4 T HN 0.341 nan 8.240 nan 0.000 0.515 5 I N 5.937 126.463 120.570 -0.074 0.000 2.517 5 I HA 0.284 4.445 4.170 -0.016 0.000 0.280 5 I C -2.470 173.721 176.117 0.123 0.000 1.061 5 I CA -2.507 58.813 61.300 0.033 0.000 1.091 5 I CB 2.115 40.166 38.000 0.085 0.000 1.205 5 I HN 0.326 nan 8.210 nan 0.000 0.459 6 P HA 0.272 nan 4.420 nan 0.000 0.269 6 P C -0.760 176.612 177.300 0.119 0.000 1.209 6 P CA 0.103 63.260 63.100 0.095 0.000 0.776 6 P CB 0.548 32.288 31.700 0.066 0.000 0.876 7 I N -1.549 119.091 120.570 0.117 0.000 2.994 7 I HA 0.499 4.660 4.170 -0.016 0.000 0.306 7 I C 0.323 176.496 176.117 0.094 0.000 1.195 7 I CA -1.047 60.314 61.300 0.102 0.000 1.001 7 I CB 2.658 40.718 38.000 0.099 0.000 1.244 7 I HN -0.033 nan 8.210 nan 0.000 0.437 8 K N 1.785 122.234 120.400 0.081 0.000 2.276 8 K HA 0.230 4.541 4.320 -0.016 0.000 0.198 8 K C -0.145 176.526 176.600 0.120 0.000 1.052 8 K CA 0.729 57.068 56.287 0.087 0.000 0.984 8 K CB 0.005 32.543 32.500 0.063 0.000 0.836 8 K HN 0.931 nan 8.250 nan 0.000 0.490 9 N N -1.840 116.927 118.700 0.112 0.000 3.378 9 N HA -0.067 4.664 4.740 -0.016 0.000 0.294 9 N C 0.434 175.949 175.510 0.009 0.000 1.544 9 N CA -0.582 52.553 53.050 0.142 0.000 0.872 9 N CB 0.226 38.756 38.487 0.070 0.000 1.670 9 N HN -0.277 nan 8.380 nan 0.000 0.551 10 Q N 0.220 119.870 119.800 -0.250 0.000 2.291 10 Q HA -0.052 4.278 4.340 -0.016 0.000 0.205 10 Q C 0.370 176.211 176.000 -0.266 0.000 0.970 10 Q CA 1.459 56.987 55.803 -0.459 0.000 0.876 10 Q CB -0.314 27.898 28.738 -0.878 0.000 0.935 10 Q HN 0.722 nan 8.270 nan 0.000 0.455 11 K N 0.586 120.884 120.400 -0.170 0.000 2.504 11 K HA -0.041 4.269 4.320 -0.016 0.000 0.195 11 K C 0.747 177.290 176.600 -0.095 0.000 1.036 11 K CA 0.805 57.020 56.287 -0.119 0.000 0.984 11 K CB 0.264 32.717 32.500 -0.079 0.000 0.788 11 K HN 0.171 nan 8.250 nan 0.000 0.488 12 D N 0.517 120.860 120.400 -0.095 0.000 2.355 12 D HA -0.010 4.620 4.640 -0.016 0.000 0.218 12 D C 0.264 176.490 176.300 -0.123 0.000 1.004 12 D CA 0.464 54.425 54.000 -0.065 0.000 0.880 12 D CB 0.232 41.021 40.800 -0.019 0.000 0.911 12 D HN 0.029 nan 8.370 nan 0.000 0.528 13 I N 0.808 121.228 120.570 -0.249 0.000 2.416 13 I HA 0.155 4.315 4.170 -0.016 0.000 0.288 13 I C 1.664 177.687 176.117 -0.156 0.000 1.051 13 I CA 0.018 61.062 61.300 -0.428 0.000 1.375 13 I CB 1.028 38.714 38.000 -0.522 0.000 1.407 13 I HN -0.125 nan 8.210 nan 0.000 0.516 14 G N 4.586 113.386 108.800 -0.000 0.000 3.502 14 G HA2 0.055 4.006 3.960 -0.016 0.000 0.267 14 G HA3 0.055 4.006 3.960 -0.016 0.000 0.267 14 G C 0.443 175.389 174.900 0.077 0.000 1.090 14 G CA -0.121 45.014 45.100 0.058 0.000 0.795 14 G HN 0.581 nan 8.290 nan 0.000 0.535 15 T N 2.625 117.232 114.554 0.088 0.000 2.871 15 T HA 0.156 4.496 4.350 -0.016 0.000 0.296 15 T C -1.172 173.554 174.700 0.043 0.000 0.998 15 T CA -0.447 61.704 62.100 0.085 0.000 1.162 15 T CB 1.836 70.758 68.868 0.090 0.000 0.947 15 T HN -0.007 nan 8.240 nan 0.000 0.536 16 P HA 0.030 nan 4.420 nan 0.000 0.216 16 P C 0.604 177.918 177.300 0.022 0.000 1.153 16 P CA 0.597 63.712 63.100 0.025 0.000 0.844 16 P CB 0.363 32.077 31.700 0.023 0.000 0.787 17 S N -1.891 113.826 115.700 0.027 0.000 2.794 17 S HA 0.317 4.778 4.470 -0.016 0.000 0.299 17 S C -1.310 173.310 174.600 0.034 0.000 1.179 17 S CA -0.902 57.314 58.200 0.026 0.000 0.838 17 S CB 0.489 63.702 63.200 0.022 0.000 1.206 17 S HN -0.274 nan 8.310 nan 0.000 0.523 18 D N 2.050 122.472 120.400 0.036 0.000 2.488 18 D HA 0.396 5.027 4.640 -0.016 0.000 0.238 18 D C 0.022 176.351 176.300 0.048 0.000 1.138 18 D CA 0.809 54.839 54.000 0.049 0.000 0.873 18 D CB 0.939 41.768 40.800 0.049 0.000 1.183 18 D HN 0.639 nan 8.370 nan 0.000 0.458 19 S N -0.390 115.344 115.700 0.057 0.000 2.627 19 S HA 0.535 4.996 4.470 -0.016 0.000 0.283 19 S C -0.681 173.951 174.600 0.054 0.000 1.127 19 S CA -1.052 57.177 58.200 0.049 0.000 0.863 19 S CB 1.841 65.070 63.200 0.048 0.000 1.121 19 S HN 0.260 nan 8.310 nan 0.000 0.479 20 V N 1.377 121.317 119.914 0.043 0.000 2.383 20 V HA 0.732 4.843 4.120 -0.016 0.000 0.275 20 V C -0.872 175.231 176.094 0.015 0.000 1.036 20 V CA -0.420 61.901 62.300 0.037 0.000 0.889 20 V CB 0.688 32.536 31.823 0.040 0.000 0.985 20 V HN 0.796 nan 8.190 nan 0.000 0.459 21 V N 7.111 127.012 119.914 -0.022 0.000 2.383 21 V HA 0.378 4.489 4.120 -0.016 0.000 0.275 21 V C 0.190 176.235 176.094 -0.082 0.000 1.036 21 V CA -0.413 61.859 62.300 -0.047 0.000 0.889 21 V CB 1.497 33.258 31.823 -0.104 0.000 0.985 21 V HN 0.784 nan 8.190 nan 0.000 0.459 22 V N 7.027 126.907 119.914 -0.056 0.000 2.383 22 V HA 0.384 4.495 4.120 -0.016 0.000 0.275 22 V C 0.115 176.185 176.094 -0.039 0.000 1.036 22 V CA -0.408 61.817 62.300 -0.125 0.000 0.889 22 V CB 1.296 32.923 31.823 -0.327 0.000 0.985 22 V HN 0.611 nan 8.190 nan 0.000 0.459 23 L N 4.860 125.964 121.223 -0.199 0.000 2.334 23 L HA 0.930 5.261 4.340 -0.016 0.000 0.277 23 L C 0.759 177.398 176.870 -0.386 0.000 1.075 23 L CA 0.191 54.817 54.840 -0.357 0.000 0.804 23 L CB 1.372 42.924 42.059 -0.846 0.000 1.174 23 L HN 0.890 nan 8.230 nan 0.000 0.438 24 G N 1.158 109.666 108.800 -0.487 0.000 2.327 24 G HA2 0.235 4.186 3.960 -0.016 0.000 0.291 24 G HA3 0.235 4.186 3.960 -0.016 0.000 0.291 24 G C -2.150 172.097 174.900 -1.087 0.000 1.290 24 G CA -0.677 44.004 45.100 -0.699 0.000 0.857 24 G HN 0.227 nan 8.290 nan 0.000 0.520 25 Y N 0.548 120.357 120.300 -0.819 0.000 2.805 25 Y HA 0.524 5.066 4.550 -0.014 0.000 0.339 25 Y C -0.265 175.285 175.900 -0.583 0.000 1.012 25 Y CA -1.319 56.499 58.100 -0.470 0.000 1.262 25 Y CB 0.541 38.925 38.460 -0.127 0.000 1.100 25 Y HN 0.337 nan 8.280 nan 0.000 0.559 26 F N 1.622 121.481 119.950 -0.151 0.000 2.462 26 F HA 0.256 4.773 4.527 -0.016 0.000 0.354 26 F C 0.323 176.066 175.800 -0.094 0.000 1.192 26 F CA -0.715 57.049 58.000 -0.394 0.000 1.173 26 F CB 0.318 39.107 39.000 -0.351 0.000 1.402 26 F HN 0.284 nan 8.300 nan 0.000 0.595 27 D N 1.679 122.161 120.400 0.136 0.000 2.381 27 D HA 0.449 5.080 4.640 -0.016 0.000 0.235 27 D C 0.916 177.366 176.300 0.249 0.000 1.068 27 D CA 0.197 54.318 54.000 0.201 0.000 0.832 27 D CB 1.471 42.379 40.800 0.180 0.000 1.101 27 D HN 0.660 nan 8.370 nan 0.000 0.515 28 G N 4.233 113.167 108.800 0.224 0.000 2.225 28 G HA2 -0.264 3.687 3.960 -0.016 0.000 0.254 28 G HA3 -0.264 3.687 3.960 -0.016 0.000 0.254 28 G C 0.714 175.755 174.900 0.236 0.000 0.988 28 G CA -0.089 45.144 45.100 0.222 0.000 0.625 28 G HN 0.846 nan 8.290 nan 0.000 0.527 29 I N 1.022 121.770 120.570 0.296 0.000 6.833 29 I HA -0.177 3.983 4.170 -0.016 0.000 0.126 29 I C 0.872 177.163 176.117 0.289 0.000 1.810 29 I CA 1.233 62.734 61.300 0.336 0.000 2.119 29 I CB -3.080 35.017 38.000 0.161 0.000 3.512 29 I HN 0.976 nan 8.210 nan 0.000 0.194 30 H N 0.925 120.186 119.070 0.318 0.000 2.660 30 H HA 0.425 4.973 4.556 -0.013 0.000 0.374 30 H C 1.193 176.527 175.328 0.011 0.000 1.291 30 H CA -0.387 55.700 56.048 0.065 0.000 1.437 30 H CB 0.471 30.211 29.762 -0.037 0.000 1.509 30 H HN -0.002 nan 8.280 nan 0.000 0.614 31 K N 1.009 121.565 120.400 0.259 0.000 2.173 31 K HA -0.118 4.193 4.320 -0.016 0.000 0.207 31 K C 2.273 178.983 176.600 0.183 0.000 1.046 31 K CA 1.864 58.248 56.287 0.161 0.000 0.929 31 K CB -0.846 31.698 32.500 0.074 0.000 0.720 31 K HN 0.883 nan 8.250 nan 0.000 0.453 32 G N -1.084 107.887 108.800 0.286 0.000 2.402 32 G HA2 -0.244 3.707 3.960 -0.016 0.000 0.216 32 G HA3 -0.244 3.707 3.960 -0.016 0.000 0.216 32 G C 1.148 176.144 174.900 0.160 0.000 1.162 32 G CA 1.115 46.334 45.100 0.198 0.000 0.777 32 G HN 0.515 nan 8.290 nan 0.000 0.539 33 H N 0.050 119.245 119.070 0.208 0.000 2.357 33 H HA -0.022 4.526 4.556 -0.013 0.000 0.301 33 H C 2.874 178.338 175.328 0.227 0.000 1.082 33 H CA 1.302 57.444 56.048 0.157 0.000 1.342 33 H CB 0.053 29.936 29.762 0.202 0.000 1.389 33 H HN 0.377 nan 8.280 nan 0.000 0.511 34 Q N 0.510 120.509 119.800 0.331 0.000 2.061 34 Q HA -0.229 4.102 4.340 -0.016 0.000 0.204 34 Q C 2.228 178.353 176.000 0.208 0.000 0.984 34 Q CA 1.647 57.617 55.803 0.278 0.000 0.846 34 Q CB -0.020 28.825 28.738 0.178 0.000 0.902 34 Q HN 0.371 nan 8.270 nan 0.000 0.421 35 E N 1.080 121.369 120.200 0.148 0.000 2.085 35 E HA -0.175 4.166 4.350 -0.016 0.000 0.194 35 E C 1.782 178.423 176.600 0.068 0.000 0.994 35 E CA 1.168 57.627 56.400 0.098 0.000 0.801 35 E CB -0.290 29.458 29.700 0.079 0.000 0.743 35 E HN 0.315 nan 8.360 nan 0.000 0.453 36 L N -0.621 120.621 121.223 0.032 0.000 2.042 36 L HA -0.175 4.155 4.340 -0.016 0.000 0.210 36 L C 2.308 179.080 176.870 -0.163 0.000 1.076 36 L CA 1.250 56.032 54.840 -0.097 0.000 0.749 36 L CB -0.497 41.438 42.059 -0.207 0.000 0.893 36 L HN 0.179 nan 8.230 nan 0.000 0.432 37 F N 0.446 120.408 119.950 0.020 0.000 2.146 37 F HA -0.193 4.328 4.527 -0.011 0.000 0.298 37 F C 2.759 178.551 175.800 -0.012 0.000 1.096 37 F CA 1.565 59.548 58.000 -0.029 0.000 1.275 37 F CB -0.590 38.367 39.000 -0.071 0.000 1.008 37 F HN 0.104 nan 8.300 nan 0.000 0.480 38 R N 0.221 120.825 120.500 0.173 0.000 2.096 38 R HA -0.087 4.243 4.340 -0.016 0.000 0.235 38 R C 1.775 178.118 176.300 0.071 0.000 1.127 38 R CA 1.668 57.830 56.100 0.103 0.000 0.968 38 R CB -1.425 28.924 30.300 0.081 0.000 0.861 38 R HN 0.160 nan 8.270 nan 0.000 0.440 39 V N 1.390 121.338 119.914 0.057 0.000 2.343 39 V HA -0.194 3.916 4.120 -0.016 0.000 0.247 39 V C 2.644 178.760 176.094 0.036 0.000 1.051 39 V CA 1.938 64.261 62.300 0.038 0.000 1.036 39 V CB -0.764 31.074 31.823 0.025 0.000 0.654 39 V HN 0.623 nan 8.190 nan 0.000 0.451 40 A N 0.074 122.916 122.820 0.036 0.000 1.902 40 A HA -0.226 4.085 4.320 -0.016 0.000 0.217 40 A C 2.104 179.723 177.584 0.058 0.000 1.181 40 A CA 1.875 53.938 52.037 0.042 0.000 0.623 40 A CB -0.679 18.349 19.000 0.047 0.000 0.818 40 A HN 0.576 nan 8.150 nan 0.000 0.443 41 N N -0.144 118.599 118.700 0.073 0.000 2.104 41 N HA -0.187 4.543 4.740 -0.016 0.000 0.190 41 N C 1.752 177.285 175.510 0.037 0.000 1.024 41 N CA 1.676 54.757 53.050 0.051 0.000 0.853 41 N CB -0.276 38.240 38.487 0.048 0.000 1.008 41 N HN 0.659 nan 8.380 nan 0.000 0.424 42 K N 0.913 121.336 120.400 0.038 0.000 2.002 42 K HA -0.050 4.261 4.320 -0.016 0.000 0.209 42 K C 2.043 178.662 176.600 0.032 0.000 1.048 42 K CA 1.272 57.578 56.287 0.032 0.000 0.930 42 K CB -0.122 32.397 32.500 0.032 0.000 0.714 42 K HN 0.066 nan 8.250 nan 0.000 0.438 43 A N 1.167 124.008 122.820 0.035 0.000 1.892 43 A HA -0.217 4.094 4.320 -0.016 0.000 0.218 43 A C 2.338 179.943 177.584 0.037 0.000 1.188 43 A CA 2.270 54.330 52.037 0.038 0.000 0.631 43 A CB -0.985 18.040 19.000 0.042 0.000 0.822 43 A HN 0.525 nan 8.150 nan 0.000 0.447 44 A N 0.749 123.590 122.820 0.036 0.000 1.877 44 A HA -0.174 4.137 4.320 -0.016 0.000 0.216 44 A C 2.109 179.708 177.584 0.026 0.000 1.186 44 A CA 2.199 54.255 52.037 0.032 0.000 0.620 44 A CB -0.523 18.495 19.000 0.030 0.000 0.822 44 A HN 0.710 nan 8.150 nan 0.000 0.443 45 R N 0.113 120.627 120.500 0.023 0.000 2.200 45 R HA -0.052 4.279 4.340 -0.016 0.000 0.234 45 R C 1.743 178.053 176.300 0.017 0.000 1.127 45 R CA 1.662 57.772 56.100 0.018 0.000 0.989 45 R CB -0.496 29.813 30.300 0.016 0.000 0.869 45 R HN 0.390 nan 8.270 nan 0.000 0.459 46 K N 0.672 121.084 120.400 0.020 0.000 1.991 46 K HA -0.142 4.169 4.320 -0.016 0.000 0.212 46 K C 0.273 176.884 176.600 0.018 0.000 1.049 46 K CA 2.102 58.401 56.287 0.019 0.000 0.932 46 K CB -0.258 32.255 32.500 0.022 0.000 0.717 46 K HN 0.285 nan 8.250 nan 0.000 0.441 47 D N -0.048 120.364 120.400 0.020 0.000 2.525 47 D HA 0.185 4.815 4.640 -0.016 0.000 0.229 47 D C -0.215 176.096 176.300 0.018 0.000 1.202 47 D CA -0.038 53.973 54.000 0.019 0.000 0.828 47 D CB 0.004 40.817 40.800 0.022 0.000 1.008 47 D HN 0.110 nan 8.370 nan 0.000 0.493 48 L N -0.035 121.197 121.223 0.016 0.000 3.905 48 L HA -0.271 4.060 4.340 -0.016 0.000 0.437 48 L C -0.100 176.779 176.870 0.015 0.000 1.152 48 L CA 0.251 55.098 54.840 0.013 0.000 0.935 48 L CB -1.570 40.495 42.059 0.009 0.000 1.841 48 L HN 0.268 nan 8.230 nan 0.000 0.998 49 L N 1.448 122.683 121.223 0.021 0.000 2.485 49 L HA 0.225 4.555 4.340 -0.016 0.000 0.275 49 L C -1.328 175.553 176.870 0.019 0.000 1.207 49 L CA -1.296 53.559 54.840 0.024 0.000 0.855 49 L CB -0.011 42.069 42.059 0.035 0.000 1.114 49 L HN -0.064 nan 8.230 nan 0.000 0.485 50 P HA 0.275 nan 4.420 nan 0.000 0.286 50 P C -0.721 176.587 177.300 0.013 0.000 1.261 50 P CA -0.389 62.716 63.100 0.007 0.000 0.821 50 P CB 1.211 32.914 31.700 0.005 0.000 1.013 51 I N 2.375 122.947 120.570 0.003 0.000 2.325 51 I HA 0.217 4.378 4.170 -0.016 0.000 0.291 51 I C 0.074 176.189 176.117 -0.003 0.000 1.019 51 I CA -0.742 60.569 61.300 0.018 0.000 1.302 51 I CB 1.212 39.232 38.000 0.034 0.000 1.401 51 I HN 0.003 nan 8.210 nan 0.000 0.485 52 V N 7.647 127.573 119.914 0.020 0.000 2.513 52 V HA 0.556 4.667 4.120 -0.016 0.000 0.299 52 V C 0.135 176.251 176.094 0.038 0.000 1.035 52 V CA -0.516 61.796 62.300 0.020 0.000 0.889 52 V CB 2.352 34.221 31.823 0.077 0.000 0.988 52 V HN 0.474 nan 8.190 nan 0.000 0.440 56 F N 2.293 122.247 119.950 0.007 0.000 2.450 56 F HA 0.513 5.032 4.527 -0.014 0.000 0.332 56 F C 1.688 177.533 175.800 0.075 0.000 1.093 56 F CA -1.024 56.988 58.000 0.020 0.000 1.003 56 F CB 1.030 40.051 39.000 0.034 0.000 1.151 56 F HN 0.434 nan 8.300 nan 0.000 0.474 57 N N 0.650 119.513 118.700 0.272 0.000 2.120 57 N HA -0.122 4.609 4.740 -0.016 0.000 0.188 57 N C 0.227 175.912 175.510 0.293 0.000 1.024 57 N CA 1.209 54.390 53.050 0.218 0.000 0.852 57 N CB 0.025 38.616 38.487 0.173 0.000 1.003 57 N HN 0.626 nan 8.380 nan 0.000 0.424 58 E N -1.105 119.244 120.200 0.248 0.000 2.416 58 E HA 0.305 4.646 4.350 -0.016 0.000 0.273 58 E C -1.159 175.440 176.600 -0.003 0.000 0.935 58 E CA -0.613 55.877 56.400 0.149 0.000 0.784 58 E CB 1.903 31.672 29.700 0.114 0.000 1.301 58 E HN -0.062 nan 8.360 nan 0.000 0.454 59 S N 1.699 117.288 115.700 -0.186 0.000 2.552 59 S HA 0.092 4.553 4.470 -0.016 0.000 0.289 59 S C -1.733 172.675 174.600 -0.320 0.000 1.304 59 S CA -0.777 57.274 58.200 -0.247 0.000 1.063 59 S CB 0.434 63.447 63.200 -0.311 0.000 0.848 59 S HN 0.306 nan 8.310 nan 0.000 0.499 60 P HA -0.001 nan 4.420 nan 0.000 0.222 60 P C 0.860 177.826 177.300 -0.557 0.000 1.147 60 P CA 1.041 63.526 63.100 -1.025 0.000 0.790 60 P CB 0.106 30.874 31.700 -1.554 0.000 0.780 61 K N -0.428 119.746 120.400 -0.376 0.000 2.097 61 K HA -0.089 4.222 4.320 -0.016 0.000 0.206 61 K C 1.918 178.427 176.600 -0.151 0.000 1.049 61 K CA 1.101 57.245 56.287 -0.238 0.000 0.933 61 K CB -0.477 31.893 32.500 -0.217 0.000 0.717 61 K HN 0.140 nan 8.250 nan 0.000 0.442 62 I N 0.863 121.333 120.570 -0.167 0.000 2.264 62 I HA -0.257 3.904 4.170 -0.016 0.000 0.248 62 I C 2.433 178.560 176.117 0.016 0.000 1.111 62 I CA 1.357 62.608 61.300 -0.082 0.000 1.382 62 I CB -1.162 36.748 38.000 -0.151 0.000 1.060 62 I HN 0.104 nan 8.210 nan 0.000 0.418 63 A N 1.609 124.453 122.820 0.040 0.000 1.933 63 A HA -0.107 4.203 4.320 -0.016 0.000 0.218 63 A C 2.299 179.932 177.584 0.082 0.000 1.175 63 A CA 1.640 53.745 52.037 0.113 0.000 0.628 63 A CB -0.545 18.615 19.000 0.266 0.000 0.814 63 A HN 0.502 nan 8.150 nan 0.000 0.444 64 L N -1.873 119.375 121.223 0.042 0.000 2.349 64 L HA 0.298 4.629 4.340 -0.016 0.000 0.200 64 L C 1.173 178.047 176.870 0.006 0.000 1.064 64 L CA 0.024 54.879 54.840 0.024 0.000 0.821 64 L CB -0.569 41.495 42.059 0.008 0.000 1.027 64 L HN 0.176 nan 8.230 nan 0.000 0.476 65 E N 1.009 121.198 120.200 -0.018 0.000 2.392 65 E HA 0.200 4.541 4.350 -0.016 0.000 0.259 65 E C -2.220 174.397 176.600 0.028 0.000 1.108 65 E CA -1.800 54.592 56.400 -0.014 0.000 0.916 65 E CB 0.613 30.282 29.700 -0.051 0.000 0.989 65 E HN -0.030 nan 8.360 nan 0.000 0.432 66 P HA -0.033 nan 4.420 nan 0.000 0.272 66 P C -1.233 176.140 177.300 0.123 0.000 1.223 66 P CA 0.019 63.169 63.100 0.084 0.000 0.784 66 P CB 0.225 31.963 31.700 0.064 0.000 0.923 67 Y N 3.022 123.365 120.300 0.072 0.000 2.597 67 Y HA 0.195 4.735 4.550 -0.017 0.000 0.336 67 Y C 0.018 176.010 175.900 0.154 0.000 1.216 67 Y CA 0.875 59.045 58.100 0.116 0.000 1.463 67 Y CB 0.060 38.593 38.460 0.123 0.000 1.303 67 Y HN 0.410 nan 8.280 nan 0.000 0.576 68 H N 7.152 125.659 119.070 -0.938 0.000 3.087 68 H HA 0.251 4.798 4.556 -0.016 0.000 0.348 68 H C -2.462 172.378 175.328 -0.814 0.000 1.092 68 H CA -2.170 53.388 56.048 -0.817 0.000 1.285 68 H CB 2.512 32.082 29.762 -0.320 0.000 1.875 68 H HN 0.370 nan 8.280 nan 0.000 0.512 69 P HA -0.134 nan 4.420 nan 0.000 0.218 69 P C 0.730 178.174 177.300 0.240 0.000 1.146 69 P CA 1.290 64.452 63.100 0.105 0.000 0.813 69 P CB 0.452 32.217 31.700 0.109 0.000 0.778 70 D N -0.912 119.625 120.400 0.228 0.000 2.264 70 D HA -0.075 4.555 4.640 -0.016 0.000 0.208 70 D C 1.744 177.997 176.300 -0.077 0.000 0.966 70 D CA 0.693 54.691 54.000 -0.004 0.000 0.864 70 D CB -0.650 40.036 40.800 -0.189 0.000 0.933 70 D HN 0.235 nan 8.370 nan 0.000 0.499 71 L N -0.631 120.525 121.223 -0.112 0.000 2.642 71 L HA -0.088 4.243 4.340 -0.016 0.000 0.236 71 L C 1.010 177.603 176.870 -0.461 0.000 1.169 71 L CA 0.512 55.181 54.840 -0.286 0.000 0.851 71 L CB -0.294 41.564 42.059 -0.335 0.000 0.968 71 L HN -0.030 nan 8.230 nan 0.000 0.453 72 F N -0.944 118.967 119.950 -0.065 0.000 2.661 72 F HA 0.262 4.778 4.527 -0.019 0.000 0.306 72 F C 0.720 176.482 175.800 -0.063 0.000 1.094 72 F CA -0.335 57.655 58.000 -0.016 0.000 1.254 72 F CB 0.313 39.364 39.000 0.085 0.000 1.040 72 F HN -0.142 nan 8.300 nan 0.000 0.562 73 L N 0.372 121.511 121.223 -0.141 0.000 2.357 73 L HA 0.367 4.697 4.340 -0.016 0.000 0.273 73 L C -0.008 176.613 176.870 -0.416 0.000 1.080 73 L CA -0.403 54.229 54.840 -0.347 0.000 0.803 73 L CB 0.845 42.348 42.059 -0.927 0.000 1.174 73 L HN 0.061 nan 8.230 nan 0.000 0.443 74 H N 2.285 121.229 119.070 -0.211 0.000 2.731 74 H HA 0.342 4.892 4.556 -0.010 0.000 0.368 74 H C 0.762 176.147 175.328 0.095 0.000 1.168 74 H CA -0.698 55.347 56.048 -0.005 0.000 1.181 74 H CB 2.609 32.388 29.762 0.029 0.000 1.743 74 H HN 0.555 nan 8.280 nan 0.000 0.547 75 I N 0.612 121.371 120.570 0.315 0.000 2.252 75 I HA -0.125 4.036 4.170 -0.016 0.000 0.245 75 I C 0.506 176.752 176.117 0.214 0.000 1.102 75 I CA 1.385 62.860 61.300 0.292 0.000 1.385 75 I CB 0.214 38.351 38.000 0.229 0.000 1.064 75 I HN 0.142 nan 8.210 nan 0.000 0.414 76 L N 0.435 121.778 121.223 0.201 0.000 2.388 76 L HA 0.307 4.638 4.340 -0.016 0.000 0.264 76 L C -0.644 176.278 176.870 0.087 0.000 0.998 76 L CA -1.056 53.865 54.840 0.135 0.000 0.817 76 L CB 1.767 43.900 42.059 0.123 0.000 1.338 76 L HN 0.154 nan 8.230 nan 0.000 0.414 77 N N 1.616 120.338 118.700 0.037 0.000 2.467 77 N HA 0.248 4.979 4.740 -0.016 0.000 0.262 77 N C -2.326 173.166 175.510 -0.031 0.000 1.234 77 N CA -1.398 51.636 53.050 -0.026 0.000 0.952 77 N CB 0.531 39.006 38.487 -0.020 0.000 1.158 77 N HN 0.172 nan 8.380 nan 0.000 0.463 78 P HA -0.141 nan 4.420 nan 0.000 0.215 78 P C 1.022 178.306 177.300 -0.028 0.000 1.157 78 P CA 2.426 65.498 63.100 -0.047 0.000 0.868 78 P CB -0.139 31.527 31.700 -0.058 0.000 0.788 79 A N -0.007 122.798 122.820 -0.025 0.000 1.883 79 A HA -0.245 4.066 4.320 -0.016 0.000 0.217 79 A C 2.241 179.819 177.584 -0.011 0.000 1.186 79 A CA 1.728 53.754 52.037 -0.020 0.000 0.624 79 A CB -1.280 17.710 19.000 -0.016 0.000 0.822 79 A HN 0.071 nan 8.150 nan 0.000 0.444 80 E N -0.510 119.691 120.200 0.002 0.000 2.118 80 E HA -0.205 4.136 4.350 -0.016 0.000 0.195 80 E C 2.150 178.763 176.600 0.021 0.000 0.992 80 E CA 1.300 57.714 56.400 0.022 0.000 0.804 80 E CB -0.373 29.350 29.700 0.039 0.000 0.741 80 E HN 0.705 nan 8.360 nan 0.000 0.458 81 R N 0.932 121.443 120.500 0.017 0.000 2.062 81 R HA -0.131 4.200 4.340 -0.016 0.000 0.231 81 R C 2.276 178.557 176.300 -0.032 0.000 1.136 81 R CA 1.730 57.840 56.100 0.015 0.000 0.948 81 R CB -0.193 30.127 30.300 0.034 0.000 0.845 81 R HN 0.137 nan 8.270 nan 0.000 0.430 82 E N 0.430 120.605 120.200 -0.042 0.000 2.085 82 E HA -0.282 4.058 4.350 -0.016 0.000 0.194 82 E C 2.168 178.717 176.600 -0.084 0.000 0.994 82 E CA 1.371 57.726 56.400 -0.075 0.000 0.801 82 E CB -0.088 29.573 29.700 -0.065 0.000 0.743 82 E HN 0.296 nan 8.360 nan 0.000 0.453 83 R N 0.620 121.089 120.500 -0.052 0.000 2.073 83 R HA -0.158 4.173 4.340 -0.016 0.000 0.234 83 R C 2.271 178.534 176.300 -0.061 0.000 1.134 83 R CA 1.847 57.919 56.100 -0.046 0.000 0.952 83 R CB -0.003 30.290 30.300 -0.012 0.000 0.850 83 R HN 0.045 nan 8.270 nan 0.000 0.433 84 K N 0.216 120.586 120.400 -0.050 0.000 2.057 84 K HA -0.110 4.201 4.320 -0.016 0.000 0.207 84 K C 2.143 178.646 176.600 -0.161 0.000 1.049 84 K CA 1.382 57.632 56.287 -0.063 0.000 0.931 84 K CB -0.103 32.391 32.500 -0.010 0.000 0.714 84 K HN 0.217 nan 8.250 nan 0.000 0.440 85 L N 1.072 122.166 121.223 -0.216 0.000 2.093 85 L HA -0.177 4.154 4.340 -0.016 0.000 0.208 85 L C 2.602 179.256 176.870 -0.359 0.000 1.085 85 L CA 1.160 55.766 54.840 -0.390 0.000 0.755 85 L CB -0.322 41.522 42.059 -0.359 0.000 0.904 85 L HN 0.151 nan 8.230 nan 0.000 0.435 86 K N 0.285 120.549 120.400 -0.226 0.000 2.097 86 K HA -0.179 4.131 4.320 -0.016 0.000 0.206 86 K C 2.302 178.802 176.600 -0.167 0.000 1.049 86 K CA 1.258 57.436 56.287 -0.181 0.000 0.933 86 K CB 0.029 32.455 32.500 -0.123 0.000 0.717 86 K HN 0.222 nan 8.250 nan 0.000 0.442 87 R N 0.399 120.810 120.500 -0.149 0.000 2.096 87 R HA -0.089 4.242 4.340 -0.016 0.000 0.235 87 R C 1.783 177.999 176.300 -0.141 0.000 1.127 87 R CA 1.108 57.139 56.100 -0.115 0.000 0.968 87 R CB 0.001 30.253 30.300 -0.081 0.000 0.861 87 R HN 0.176 nan 8.270 nan 0.000 0.440 88 E N -0.841 119.217 120.200 -0.237 0.000 2.418 88 E HA -0.033 4.307 4.350 -0.016 0.000 0.197 88 E C 1.127 177.566 176.600 -0.268 0.000 1.026 88 E CA 0.889 57.113 56.400 -0.293 0.000 0.862 88 E CB 0.203 29.521 29.700 -0.636 0.000 0.799 88 E HN 0.586 nan 8.360 nan 0.000 0.518 89 G N 0.398 109.053 108.800 -0.242 0.000 2.159 89 G HA2 -0.263 3.687 3.960 -0.016 0.000 0.227 89 G HA3 -0.263 3.687 3.960 -0.016 0.000 0.227 89 G C 0.374 175.164 174.900 -0.183 0.000 0.986 89 G CA 0.220 45.220 45.100 -0.166 0.000 0.651 89 G HN 0.165 nan 8.290 nan 0.000 0.523 90 V N 0.460 120.194 119.914 -0.300 0.000 2.599 90 V HA 0.241 4.351 4.120 -0.016 0.000 0.300 90 V C 1.498 177.486 176.094 -0.177 0.000 1.034 90 V CA 1.436 63.585 62.300 -0.252 0.000 1.115 90 V CB 1.422 33.025 31.823 -0.367 0.000 0.934 90 V HN 0.495 nan 8.190 nan 0.000 0.485 91 E N 2.286 122.408 120.200 -0.130 0.000 2.251 91 E HA 0.112 4.452 4.350 -0.016 0.000 0.194 91 E C 0.100 176.613 176.600 -0.145 0.000 0.964 91 E CA 0.444 56.777 56.400 -0.113 0.000 0.868 91 E CB 0.466 30.123 29.700 -0.071 0.000 0.828 91 E HN 0.815 nan 8.360 nan 0.000 0.481 92 E N 0.475 120.563 120.200 -0.188 0.000 2.263 92 E HA 0.325 4.666 4.350 -0.016 0.000 0.268 92 E C -1.595 174.739 176.600 -0.443 0.000 0.884 92 E CA -0.675 55.525 56.400 -0.332 0.000 0.766 92 E CB 2.396 31.886 29.700 -0.350 0.000 1.196 92 E HN -0.110 nan 8.360 nan 0.000 0.416 93 L N 3.892 124.821 121.223 -0.489 0.000 2.324 93 L HA 0.366 4.697 4.340 -0.016 0.000 0.274 93 L C -1.752 174.864 176.870 -0.423 0.000 1.012 93 L CA -0.628 53.991 54.840 -0.369 0.000 0.859 93 L CB 0.101 42.028 42.059 -0.219 0.000 1.224 93 L HN 0.409 nan 8.230 nan 0.000 0.429 94 Y N 5.476 125.751 120.300 -0.041 0.000 2.365 94 Y HA 0.435 4.979 4.550 -0.009 0.000 0.340 94 Y C -0.195 175.666 175.900 -0.065 0.000 1.016 94 Y CA -0.649 57.431 58.100 -0.034 0.000 1.196 94 Y CB 0.747 39.199 38.460 -0.012 0.000 1.167 94 Y HN 0.300 nan 8.280 nan 0.000 0.509 95 L N 5.462 126.746 121.223 0.102 0.000 2.282 95 L HA 0.446 4.776 4.340 -0.016 0.000 0.288 95 L C -0.428 176.486 176.870 0.072 0.000 1.033 95 L CA -0.716 54.153 54.840 0.049 0.000 0.807 95 L CB 0.793 42.883 42.059 0.051 0.000 1.209 95 L HN 0.566 nan 8.230 nan 0.000 0.423 96 L N 2.694 123.946 121.223 0.049 0.000 2.354 96 L HA 0.587 4.918 4.340 -0.016 0.000 0.264 96 L C -0.520 176.462 176.870 0.187 0.000 1.008 96 L CA -0.343 54.546 54.840 0.082 0.000 0.819 96 L CB 1.991 44.029 42.059 -0.035 0.000 1.339 96 L HN 0.438 nan 8.230 nan 0.000 0.420 97 D N 2.561 123.037 120.400 0.126 0.000 2.348 97 D HA 0.100 4.730 4.640 -0.016 0.000 0.253 97 D C -0.771 175.548 176.300 0.032 0.000 1.161 97 D CA 0.450 54.522 54.000 0.120 0.000 0.876 97 D CB 0.811 41.667 40.800 0.093 0.000 1.160 97 D HN 0.395 nan 8.370 nan 0.000 0.459 98 F N 3.196 123.039 119.950 -0.178 0.000 2.567 98 F HA 0.063 4.579 4.527 -0.018 0.000 0.352 98 F C 0.705 176.416 175.800 -0.148 0.000 1.229 98 F CA -0.469 57.267 58.000 -0.440 0.000 1.228 98 F CB -0.098 38.380 39.000 -0.870 0.000 1.568 98 F HN 0.106 nan 8.300 nan 0.000 0.634 99 S N 1.564 117.200 115.700 -0.106 0.000 2.730 99 S HA 0.328 4.789 4.470 -0.016 0.000 0.284 99 S C 1.212 175.798 174.600 -0.023 0.000 1.153 99 S CA -0.486 57.719 58.200 0.010 0.000 0.995 99 S CB 1.518 64.741 63.200 0.039 0.000 1.058 99 S HN 0.440 nan 8.310 nan 0.000 0.552 100 S N 0.860 116.575 115.700 0.025 0.000 2.359 100 S HA -0.226 4.234 4.470 -0.016 0.000 0.224 100 S C 2.126 176.714 174.600 -0.020 0.000 1.035 100 S CA 1.770 59.977 58.200 0.012 0.000 1.018 100 S CB -0.740 62.476 63.200 0.026 0.000 0.876 100 S HN 0.856 nan 8.310 nan 0.000 0.448 101 Q N 0.106 119.909 119.800 0.006 0.000 2.061 101 Q HA -0.213 4.118 4.340 -0.016 0.000 0.204 101 Q C 2.021 178.011 176.000 -0.016 0.000 0.984 101 Q CA 1.674 57.483 55.803 0.010 0.000 0.846 101 Q CB -0.554 28.214 28.738 0.049 0.000 0.902 101 Q HN 0.532 nan 8.270 nan 0.000 0.421 102 F N 1.566 121.415 119.950 -0.168 0.000 2.075 102 F HA -0.100 4.421 4.527 -0.010 0.000 0.297 102 F C 2.425 177.991 175.800 -0.390 0.000 1.113 102 F CA 1.825 59.664 58.000 -0.268 0.000 1.218 102 F CB -0.720 38.019 39.000 -0.434 0.000 0.984 102 F HN 0.213 nan 8.300 nan 0.000 0.472 103 A N -0.535 122.017 122.820 -0.447 0.000 1.997 103 A HA -0.249 4.061 4.320 -0.016 0.000 0.221 103 A C 2.220 179.660 177.584 -0.240 0.000 1.172 103 A CA 2.287 54.112 52.037 -0.353 0.000 0.645 103 A CB -1.220 17.738 19.000 -0.071 0.000 0.813 103 A HN 0.488 nan 8.150 nan 0.000 0.454 104 S N -0.948 114.631 115.700 -0.201 0.000 2.496 104 S HA 0.160 4.621 4.470 -0.016 0.000 0.224 104 S C 0.444 174.943 174.600 -0.168 0.000 0.996 104 S CA -0.293 57.824 58.200 -0.137 0.000 0.927 104 S CB -0.342 62.809 63.200 -0.082 0.000 0.774 104 S HN 0.336 nan 8.310 nan 0.000 0.524 105 L N 3.761 124.829 121.223 -0.258 0.000 2.593 105 L HA 0.019 4.350 4.340 -0.016 0.000 0.287 105 L C 1.230 177.981 176.870 -0.198 0.000 1.243 105 L CA 0.552 55.258 54.840 -0.223 0.000 0.890 105 L CB -0.378 41.487 42.059 -0.324 0.000 1.134 105 L HN 0.292 nan 8.230 nan 0.000 0.502 106 T N 0.344 114.825 114.554 -0.123 0.000 2.874 106 T HA 0.523 4.864 4.350 -0.016 0.000 0.281 106 T C 1.322 175.911 174.700 -0.187 0.000 0.994 106 T CA -0.319 61.693 62.100 -0.146 0.000 1.015 106 T CB 1.014 69.832 68.868 -0.084 0.000 1.028 106 T HN 0.637 nan 8.240 nan 0.000 0.523 107 A N 0.729 123.328 122.820 -0.369 0.000 1.903 107 A HA -0.193 4.117 4.320 -0.016 0.000 0.219 107 A C 2.370 179.767 177.584 -0.312 0.000 1.191 107 A CA 2.085 53.745 52.037 -0.629 0.000 0.638 107 A CB -1.162 17.120 19.000 -1.196 0.000 0.823 107 A HN 0.971 nan 8.150 nan 0.000 0.451 108 Q N -0.346 119.282 119.800 -0.285 0.000 2.123 108 Q HA -0.181 4.149 4.340 -0.016 0.000 0.199 108 Q C 1.822 177.906 176.000 0.140 0.000 0.966 108 Q CA 1.773 57.581 55.803 0.008 0.000 0.845 108 Q CB -0.284 28.571 28.738 0.195 0.000 0.907 108 Q HN 0.772 nan 8.270 nan 0.000 0.439 109 E N -0.086 120.165 120.200 0.085 0.000 2.070 109 E HA -0.198 4.142 4.350 -0.016 0.000 0.197 109 E C 1.753 178.455 176.600 0.171 0.000 1.004 109 E CA 1.521 57.979 56.400 0.097 0.000 0.805 109 E CB -0.300 29.425 29.700 0.042 0.000 0.744 109 E HN 0.380 nan 8.360 nan 0.000 0.451 110 F N 0.103 120.087 119.950 0.056 0.000 2.171 110 F HA -0.188 4.328 4.527 -0.018 0.000 0.300 110 F C 1.717 177.624 175.800 0.178 0.000 1.090 110 F CA 1.321 59.396 58.000 0.125 0.000 1.293 110 F CB -0.265 38.773 39.000 0.064 0.000 1.013 110 F HN -0.046 nan 8.300 nan 0.000 0.486 111 F N 0.128 120.059 119.950 -0.031 0.000 2.259 111 F HA -0.004 4.515 4.527 -0.012 0.000 0.298 111 F C 2.477 178.242 175.800 -0.057 0.000 1.088 111 F CA 1.043 58.994 58.000 -0.081 0.000 1.358 111 F CB -0.689 38.380 39.000 0.115 0.000 1.040 111 F HN 0.045 nan 8.300 nan 0.000 0.505 112 A N -0.714 122.200 122.820 0.157 0.000 2.167 112 A HA -0.035 4.276 4.320 -0.016 0.000 0.214 112 A C 1.907 179.476 177.584 -0.025 0.000 1.151 112 A CA 1.756 53.841 52.037 0.080 0.000 0.735 112 A CB -0.915 18.136 19.000 0.084 0.000 0.802 112 A HN 0.420 nan 8.150 nan 0.000 0.467 113 T N -4.528 109.970 114.554 -0.094 0.000 3.499 113 T HA 0.120 4.461 4.350 -0.016 0.000 0.227 113 T C 1.691 176.171 174.700 -0.366 0.000 0.946 113 T CA 0.693 62.655 62.100 -0.230 0.000 1.368 113 T CB -0.607 68.114 68.868 -0.246 0.000 1.227 113 T HN 0.172 nan 8.240 nan 0.000 0.398 114 Y N 1.922 122.058 120.300 -0.273 0.000 2.145 114 Y HA 0.052 4.590 4.550 -0.019 0.000 0.286 114 Y C 2.688 178.329 175.900 -0.432 0.000 1.145 114 Y CA 0.857 58.757 58.100 -0.334 0.000 1.148 114 Y CB -0.574 37.705 38.460 -0.301 0.000 0.981 114 Y HN 0.153 nan 8.280 nan 0.000 0.507 115 I N 0.440 120.694 120.570 -0.527 0.000 2.142 115 I HA -0.285 3.876 4.170 -0.016 0.000 0.240 115 I C 2.162 178.159 176.117 -0.200 0.000 1.078 115 I CA 1.474 62.488 61.300 -0.476 0.000 1.343 115 I CB -1.325 36.194 38.000 -0.801 0.000 1.046 115 I HN 0.244 nan 8.210 nan 0.000 0.405 116 K N 0.836 121.161 120.400 -0.125 0.000 2.015 116 K HA -0.152 4.159 4.320 -0.016 0.000 0.216 116 K C 1.306 177.862 176.600 -0.073 0.000 1.052 116 K CA 1.519 57.781 56.287 -0.043 0.000 0.937 116 K CB -0.377 32.102 32.500 -0.034 0.000 0.719 116 K HN 0.356 nan 8.250 nan 0.000 0.446 120 A N 0.722 123.580 122.820 0.064 0.000 2.520 120 A HA 0.206 4.517 4.320 -0.016 0.000 0.245 120 A C 1.414 179.161 177.584 0.272 0.000 1.072 120 A CA 0.448 52.544 52.037 0.098 0.000 0.761 120 A CB 0.512 19.489 19.000 -0.038 0.000 1.004 120 A HN 0.311 nan 8.150 nan 0.000 0.499 121 K N 2.184 122.719 120.400 0.225 0.000 2.190 121 K HA 0.243 4.553 4.320 -0.016 0.000 0.202 121 K C -0.010 176.792 176.600 0.337 0.000 1.045 121 K CA 0.479 56.911 56.287 0.242 0.000 0.976 121 K CB 0.007 32.578 32.500 0.119 0.000 0.849 121 K HN 0.723 nan 8.250 nan 0.000 0.468 122 I N 1.440 122.152 120.570 0.236 0.000 2.460 122 I HA 0.298 4.459 4.170 -0.016 0.000 0.298 122 I C -0.478 175.720 176.117 0.135 0.000 0.989 122 I CA -0.726 60.714 61.300 0.234 0.000 1.173 122 I CB 1.907 39.984 38.000 0.128 0.000 1.338 122 I HN 0.049 nan 8.210 nan 0.000 0.456 123 I N 5.271 125.898 120.570 0.094 0.000 2.603 123 I HA 0.521 4.681 4.170 -0.016 0.000 0.300 123 I C -0.996 175.089 176.117 -0.055 0.000 1.017 123 I CA -0.854 60.387 61.300 -0.097 0.000 1.098 123 I CB 2.178 39.991 38.000 -0.312 0.000 1.279 123 I HN 0.141 nan 8.210 nan 0.000 0.437 124 V N 4.589 124.436 119.914 -0.112 0.000 2.577 124 V HA 0.855 4.966 4.120 -0.016 0.000 0.303 124 V C -0.406 175.586 176.094 -0.170 0.000 1.042 124 V CA -0.412 61.827 62.300 -0.101 0.000 0.872 124 V CB 1.523 33.291 31.823 -0.092 0.000 0.998 124 V HN 0.842 nan 8.190 nan 0.000 0.423 125 A N 3.081 125.821 122.820 -0.132 0.000 2.556 125 A HA 0.926 5.237 4.320 -0.016 0.000 0.294 125 A C 0.047 177.618 177.584 -0.022 0.000 1.091 125 A CA -0.168 51.759 52.037 -0.184 0.000 0.704 125 A CB 1.674 20.460 19.000 -0.356 0.000 1.300 125 A HN 1.173 nan 8.150 nan 0.000 0.406 126 G N -0.625 108.203 108.800 0.046 0.000 2.527 126 G HA2 0.377 4.328 3.960 -0.016 0.000 0.248 126 G HA3 0.377 4.328 3.960 -0.016 0.000 0.248 126 G C 0.510 175.529 174.900 0.199 0.000 1.231 126 G CA 0.032 45.227 45.100 0.159 0.000 0.838 126 G HN 0.981 nan 8.290 nan 0.000 0.570 127 F N 1.087 121.093 119.950 0.092 0.000 2.184 127 F HA -0.200 4.318 4.527 -0.016 0.000 0.301 127 F C 2.049 177.913 175.800 0.107 0.000 1.076 127 F CA 2.320 60.372 58.000 0.087 0.000 1.295 127 F CB 0.386 39.423 39.000 0.061 0.000 1.026 127 F HN 0.480 nan 8.300 nan 0.000 0.494 128 D N -2.046 118.442 120.400 0.146 0.000 2.440 128 D HA -0.044 4.587 4.640 -0.016 0.000 0.216 128 D C 0.225 176.576 176.300 0.085 0.000 1.150 128 D CA -0.432 53.612 54.000 0.074 0.000 0.832 128 D CB -1.531 39.368 40.800 0.165 0.000 0.992 128 D HN 0.310 nan 8.370 nan 0.000 0.502 129 Y N 2.071 122.379 120.300 0.013 0.000 2.811 129 Y HA 0.207 4.748 4.550 -0.016 0.000 0.334 129 Y C -0.386 175.562 175.900 0.079 0.000 1.247 129 Y CA 0.605 58.732 58.100 0.044 0.000 1.526 129 Y CB 0.557 39.012 38.460 -0.008 0.000 1.284 129 Y HN -0.200 nan 8.280 nan 0.000 0.586 130 T N 9.084 123.252 114.554 -0.643 0.000 2.881 130 T HA 0.486 4.827 4.350 -0.016 0.000 0.291 130 T C -1.513 172.967 174.700 -0.367 0.000 0.990 130 T CA -0.429 61.464 62.100 -0.346 0.000 0.976 130 T CB 0.244 69.015 68.868 -0.162 0.000 0.970 130 T HN 0.464 nan 8.240 nan 0.000 0.438 131 F N 0.307 119.954 119.950 -0.505 0.000 2.599 131 F HA 0.915 5.432 4.527 -0.016 0.000 0.311 131 F C 0.137 175.808 175.800 -0.216 0.000 1.076 131 F CA -1.692 56.092 58.000 -0.360 0.000 0.937 131 F CB 0.822 39.640 39.000 -0.302 0.000 1.282 131 F HN 0.987 nan 8.300 nan 0.000 0.460 132 G N 1.051 109.634 108.800 -0.362 0.000 2.699 132 G HA2 0.087 4.038 3.960 -0.016 0.000 0.686 132 G HA3 0.087 4.038 3.960 -0.016 0.000 0.686 132 G C 0.342 175.083 174.900 -0.264 0.000 1.301 132 G CA -0.070 44.775 45.100 -0.424 0.000 0.816 132 G HN 1.810 nan 8.290 nan 0.000 0.595 133 S N -0.532 115.031 115.700 -0.229 0.000 2.399 133 S HA -0.113 4.347 4.470 -0.016 0.000 0.231 133 S C 1.744 176.263 174.600 -0.135 0.000 1.022 133 S CA 2.198 60.308 58.200 -0.149 0.000 0.983 133 S CB -0.230 62.893 63.200 -0.129 0.000 0.803 133 S HN 0.605 nan 8.310 nan 0.000 0.480 134 D N 0.842 121.135 120.400 -0.177 0.000 2.144 134 D HA -0.055 4.576 4.640 -0.016 0.000 0.199 134 D C 1.136 177.356 176.300 -0.133 0.000 0.984 134 D CA 1.216 55.127 54.000 -0.148 0.000 0.834 134 D CB -0.191 40.495 40.800 -0.190 0.000 0.955 134 D HN 0.473 nan 8.370 nan 0.000 0.465 135 K N -0.760 119.535 120.400 -0.175 0.000 3.399 135 K HA -0.126 4.184 4.320 -0.016 0.000 0.298 135 K C -0.653 175.892 176.600 -0.092 0.000 1.326 135 K CA 0.280 56.495 56.287 -0.119 0.000 0.874 135 K CB -0.795 31.661 32.500 -0.073 0.000 1.403 135 K HN 0.112 nan 8.250 nan 0.000 0.492 136 K N 1.203 121.498 120.400 -0.175 0.000 2.436 136 K HA 0.052 4.362 4.320 -0.016 0.000 0.275 136 K C 0.934 177.686 176.600 0.253 0.000 0.999 136 K CA 0.836 57.111 56.287 -0.021 0.000 0.980 136 K CB 0.556 32.954 32.500 -0.170 0.000 0.919 136 K HN 0.367 nan 8.250 nan 0.000 0.484 137 T N -1.609 113.092 114.554 0.246 0.000 2.810 137 T HA 0.311 4.651 4.350 -0.016 0.000 0.277 137 T C 1.444 176.300 174.700 0.261 0.000 0.973 137 T CA -0.284 61.928 62.100 0.188 0.000 0.949 137 T CB 1.219 70.114 68.868 0.045 0.000 1.075 137 T HN 0.505 nan 8.240 nan 0.000 0.537 138 A N 0.263 123.150 122.820 0.112 0.000 1.902 138 A HA -0.083 4.228 4.320 -0.016 0.000 0.217 138 A C 2.228 179.869 177.584 0.096 0.000 1.181 138 A CA 1.711 53.810 52.037 0.103 0.000 0.623 138 A CB -1.104 17.904 19.000 0.013 0.000 0.818 138 A HN 0.955 nan 8.150 nan 0.000 0.443 139 E N 0.249 120.479 120.200 0.050 0.000 2.033 139 E HA -0.235 4.106 4.350 -0.016 0.000 0.199 139 E C 1.347 178.030 176.600 0.138 0.000 1.011 139 E CA 1.225 57.666 56.400 0.068 0.000 0.815 139 E CB -0.534 29.183 29.700 0.028 0.000 0.755 139 E HN 0.545 nan 8.360 nan 0.000 0.451 140 D N 0.929 121.449 120.400 0.201 0.000 2.292 140 D HA -0.187 4.444 4.640 -0.016 0.000 0.205 140 D C 2.032 178.590 176.300 0.430 0.000 0.994 140 D CA 0.840 55.019 54.000 0.299 0.000 0.897 140 D CB -0.172 40.883 40.800 0.424 0.000 0.907 140 D HN 0.206 nan 8.370 nan 0.000 0.467 141 L N 0.765 122.228 121.223 0.400 0.000 2.046 141 L HA -0.177 4.154 4.340 -0.016 0.000 0.208 141 L C 2.524 179.560 176.870 0.278 0.000 1.077 141 L CA 1.026 56.096 54.840 0.384 0.000 0.747 141 L CB -0.245 41.947 42.059 0.221 0.000 0.896 141 L HN -0.059 nan 8.230 nan 0.000 0.432 142 K N 0.037 120.555 120.400 0.197 0.000 2.074 142 K HA -0.182 4.129 4.320 -0.016 0.000 0.209 142 K C 1.805 178.454 176.600 0.083 0.000 1.048 142 K CA 1.352 57.730 56.287 0.152 0.000 0.926 142 K CB -0.661 31.897 32.500 0.097 0.000 0.713 142 K HN 0.387 nan 8.250 nan 0.000 0.444 143 N N 0.548 119.248 118.700 0.001 0.000 2.104 143 N HA -0.160 4.570 4.740 -0.016 0.000 0.190 143 N C 1.769 177.125 175.510 -0.257 0.000 1.024 143 N CA 1.375 54.321 53.050 -0.174 0.000 0.853 143 N CB -0.429 37.856 38.487 -0.337 0.000 1.008 143 N HN 0.340 nan 8.380 nan 0.000 0.424 144 Y N -1.384 118.825 120.300 -0.153 0.000 2.511 144 Y HA 0.188 4.729 4.550 -0.015 0.000 0.279 144 Y C 0.171 175.895 175.900 -0.292 0.000 1.157 144 Y CA -0.170 57.694 58.100 -0.393 0.000 1.300 144 Y CB 0.098 38.002 38.460 -0.925 0.000 1.052 144 Y HN -0.103 nan 8.280 nan 0.000 0.529 145 F N 0.335 120.228 119.950 -0.095 0.000 2.467 145 F HA 0.315 4.833 4.527 -0.015 0.000 0.336 145 F C 0.537 176.385 175.800 0.079 0.000 1.123 145 F CA -2.082 55.982 58.000 0.107 0.000 0.964 145 F CB 1.289 40.459 39.000 0.284 0.000 1.136 145 F HN -0.158 nan 8.300 nan 0.000 0.447 146 D N 2.614 122.827 120.400 -0.312 0.000 2.144 146 D HA 0.052 4.682 4.640 -0.016 0.000 0.200 146 D C 1.313 177.274 176.300 -0.564 0.000 0.978 146 D CA 1.399 55.187 54.000 -0.353 0.000 0.833 146 D CB -0.073 40.590 40.800 -0.228 0.000 0.961 146 D HN 0.639 nan 8.370 nan 0.000 0.470 147 G N -0.322 107.685 108.800 -1.321 0.000 2.563 147 G HA2 0.144 4.095 3.960 -0.016 0.000 0.283 147 G HA3 0.144 4.095 3.960 -0.016 0.000 0.283 147 G C -0.377 174.335 174.900 -0.313 0.000 1.309 147 G CA -0.569 43.989 45.100 -0.903 0.000 1.022 147 G HN 0.066 nan 8.290 nan 0.000 0.501 148 E N -1.143 119.079 120.200 0.037 0.000 2.376 148 E HA 0.266 4.606 4.350 -0.016 0.000 0.266 148 E C -0.817 175.990 176.600 0.344 0.000 1.009 148 E CA -0.214 56.290 56.400 0.173 0.000 0.902 148 E CB 0.754 30.524 29.700 0.117 0.000 0.972 148 E HN 0.028 nan 8.360 nan 0.000 0.439 149 V N 7.187 127.259 119.914 0.264 0.000 2.350 149 V HA 0.285 4.396 4.120 -0.016 0.000 0.285 149 V C -0.012 176.156 176.094 0.123 0.000 1.014 149 V CA -0.562 61.867 62.300 0.216 0.000 0.831 149 V CB 1.163 33.127 31.823 0.235 0.000 1.000 149 V HN 0.597 nan 8.190 nan 0.000 0.433 150 I N 6.241 126.861 120.570 0.084 0.000 2.306 150 I HA 0.408 4.569 4.170 -0.016 0.000 0.288 150 I C -0.287 175.860 176.117 0.050 0.000 1.036 150 I CA -0.201 61.137 61.300 0.063 0.000 1.221 150 I CB 1.131 39.161 38.000 0.049 0.000 1.385 150 I HN 0.448 nan 8.210 nan 0.000 0.472 151 I N 7.230 127.843 120.570 0.072 0.000 2.291 151 I HA 0.146 4.307 4.170 -0.016 0.000 0.290 151 I C 0.114 176.303 176.117 0.121 0.000 1.050 151 I CA -0.569 60.785 61.300 0.090 0.000 1.245 151 I CB 1.013 39.077 38.000 0.106 0.000 1.405 151 I HN 0.241 nan 8.210 nan 0.000 0.478 152 V N 9.130 129.106 119.914 0.104 0.000 2.529 152 V HA 0.072 4.182 4.120 -0.016 0.000 0.292 152 V C -1.835 174.344 176.094 0.143 0.000 1.028 152 V CA -1.250 61.110 62.300 0.101 0.000 1.074 152 V CB -0.077 31.789 31.823 0.072 0.000 0.958 152 V HN 0.577 nan 8.190 nan 0.000 0.481 153 P HA 0.120 nan 4.420 nan 0.000 0.266 153 P C -2.375 174.935 177.300 0.017 0.000 1.195 153 P CA -0.852 62.270 63.100 0.036 0.000 0.768 153 P CB -0.313 31.384 31.700 -0.005 0.000 0.838 154 P HA -0.005 nan 4.420 nan 0.000 0.268 154 P C -0.696 176.590 177.300 -0.023 0.000 1.205 154 P CA 0.271 63.361 63.100 -0.017 0.000 0.771 154 P CB 0.420 32.050 31.700 -0.117 0.000 0.858 155 V N 4.223 124.141 119.914 0.007 0.000 2.334 155 V HA 0.201 4.312 4.120 -0.016 0.000 0.267 155 V C 0.656 176.726 176.094 -0.039 0.000 1.040 155 V CA 0.077 62.372 62.300 -0.009 0.000 0.866 155 V CB 0.103 31.935 31.823 0.016 0.000 1.019 155 V HN 0.567 nan 8.190 nan 0.000 0.468 156 E N 3.476 123.648 120.200 -0.046 0.000 2.393 156 E HA 0.704 5.044 4.350 -0.016 0.000 0.265 156 E C -1.378 175.193 176.600 -0.050 0.000 0.941 156 E CA -0.869 55.498 56.400 -0.056 0.000 0.801 156 E CB 2.519 32.186 29.700 -0.055 0.000 1.313 156 E HN 0.754 nan 8.360 nan 0.000 0.435 157 D N -0.938 119.431 120.400 -0.051 0.000 2.798 157 D HA -0.015 4.615 4.640 -0.016 0.000 0.308 157 D C 0.579 176.856 176.300 -0.039 0.000 1.187 157 D CA -0.570 53.405 54.000 -0.041 0.000 1.033 157 D CB 0.078 40.853 40.800 -0.040 0.000 1.445 157 D HN 0.402 nan 8.370 nan 0.000 0.550 158 E N 0.199 120.380 120.200 -0.032 0.000 2.401 158 E HA -0.177 4.164 4.350 -0.016 0.000 0.199 158 E C 0.672 177.252 176.600 -0.032 0.000 1.023 158 E CA 1.010 57.392 56.400 -0.029 0.000 0.859 158 E CB -0.241 29.445 29.700 -0.024 0.000 0.780 158 E HN 0.533 nan 8.360 nan 0.000 0.523 159 K N 0.217 120.595 120.400 -0.038 0.000 2.358 159 K HA 0.247 4.557 4.320 -0.016 0.000 0.197 159 K C 0.475 177.048 176.600 -0.046 0.000 1.025 159 K CA 0.413 56.676 56.287 -0.040 0.000 1.104 159 K CB 0.847 33.321 32.500 -0.042 0.000 0.855 159 K HN 0.283 nan 8.250 nan 0.000 0.531 160 G N 1.603 110.374 108.800 -0.048 0.000 2.318 160 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.367 160 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.367 160 G C -1.515 173.349 174.900 -0.060 0.000 1.260 160 G CA -0.960 44.111 45.100 -0.049 0.000 1.055 160 G HN 0.081 nan 8.290 nan 0.000 0.484 161 K N 0.265 120.631 120.400 -0.057 0.000 2.448 161 K HA 0.306 4.616 4.320 -0.016 0.000 0.278 161 K C 0.524 177.052 176.600 -0.121 0.000 1.009 161 K CA -0.298 55.949 56.287 -0.068 0.000 0.995 161 K CB 0.048 32.527 32.500 -0.035 0.000 0.917 161 K HN 0.373 nan 8.250 nan 0.000 0.481 162 I N 4.346 124.811 120.570 -0.176 0.000 2.505 162 I HA -0.060 4.100 4.170 -0.016 0.000 0.287 162 I C 0.293 176.086 176.117 -0.539 0.000 1.104 162 I CA 0.282 61.399 61.300 -0.306 0.000 1.387 162 I CB 0.543 38.355 38.000 -0.314 0.000 1.404 162 I HN 0.630 nan 8.210 nan 0.000 0.528 163 S N 3.031 118.494 115.700 -0.395 0.000 2.570 163 S HA 0.334 4.795 4.470 -0.016 0.000 0.286 163 S C 0.564 175.116 174.600 -0.079 0.000 1.099 163 S CA -0.761 57.288 58.200 -0.252 0.000 0.913 163 S CB 1.940 65.082 63.200 -0.097 0.000 1.085 163 S HN 0.486 nan 8.310 nan 0.000 0.480 164 S N 1.513 117.309 115.700 0.160 0.000 2.387 164 S HA -0.120 4.341 4.470 -0.016 0.000 0.230 164 S C 1.790 176.404 174.600 0.023 0.000 1.035 164 S CA 2.217 60.520 58.200 0.171 0.000 1.014 164 S CB -0.810 62.519 63.200 0.215 0.000 0.836 164 S HN 0.879 nan 8.310 nan 0.000 0.466 165 T N 1.715 116.257 114.554 -0.021 0.000 2.746 165 T HA -0.072 4.268 4.350 -0.016 0.000 0.267 165 T C 1.882 176.523 174.700 -0.098 0.000 1.039 165 T CA 1.072 63.127 62.100 -0.074 0.000 1.142 165 T CB -0.182 68.641 68.868 -0.075 0.000 0.866 165 T HN 0.360 nan 8.240 nan 0.000 0.444 166 R N 0.239 120.686 120.500 -0.088 0.000 2.096 166 R HA 0.076 4.406 4.340 -0.016 0.000 0.235 166 R C 2.436 178.676 176.300 -0.099 0.000 1.127 166 R CA 1.049 57.092 56.100 -0.095 0.000 0.968 166 R CB -0.421 29.821 30.300 -0.097 0.000 0.861 166 R HN 0.413 nan 8.270 nan 0.000 0.440 167 I N 0.188 120.709 120.570 -0.082 0.000 2.315 167 I HA -0.262 3.898 4.170 -0.016 0.000 0.248 167 I C 2.287 178.315 176.117 -0.149 0.000 1.117 167 I CA 1.303 62.560 61.300 -0.073 0.000 1.404 167 I CB -0.179 37.822 38.000 0.001 0.000 1.071 167 I HN 0.141 nan 8.210 nan 0.000 0.419 168 R N 0.065 120.434 120.500 -0.218 0.000 2.062 168 R HA -0.129 4.201 4.340 -0.016 0.000 0.229 168 R C 2.382 178.439 176.300 -0.406 0.000 1.128 168 R CA 0.914 56.735 56.100 -0.465 0.000 0.960 168 R CB -0.270 29.709 30.300 -0.534 0.000 0.855 168 R HN 0.315 nan 8.270 nan 0.000 0.432 169 Q N 0.431 120.076 119.800 -0.258 0.000 2.084 169 Q HA -0.092 4.238 4.340 -0.016 0.000 0.202 169 Q C 2.165 178.067 176.000 -0.162 0.000 0.978 169 Q CA 1.853 57.539 55.803 -0.195 0.000 0.844 169 Q CB -0.266 28.388 28.738 -0.139 0.000 0.898 169 Q HN 0.338 nan 8.270 nan 0.000 0.426 170 A N 0.758 123.494 122.820 -0.140 0.000 1.908 170 A HA -0.177 4.134 4.320 -0.016 0.000 0.218 170 A C 2.152 179.661 177.584 -0.124 0.000 1.181 170 A CA 1.322 53.296 52.037 -0.104 0.000 0.627 170 A CB -0.701 18.252 19.000 -0.080 0.000 0.818 170 A HN 0.363 nan 8.150 nan 0.000 0.445 171 I N -0.459 120.004 120.570 -0.179 0.000 2.179 171 I HA -0.245 3.915 4.170 -0.016 0.000 0.242 171 I C 1.909 177.901 176.117 -0.208 0.000 1.088 171 I CA 1.232 62.400 61.300 -0.221 0.000 1.357 171 I CB -0.413 37.436 38.000 -0.252 0.000 1.051 171 I HN 0.240 nan 8.210 nan 0.000 0.409 172 L N 0.199 121.300 121.223 -0.204 0.000 2.622 172 L HA -0.081 4.249 4.340 -0.016 0.000 0.233 172 L C 1.010 177.824 176.870 -0.094 0.000 1.156 172 L CA 0.623 55.376 54.840 -0.144 0.000 0.866 172 L CB -0.493 41.477 42.059 -0.148 0.000 0.980 172 L HN 0.179 nan 8.230 nan 0.000 0.448 173 D N -0.322 120.026 120.400 -0.087 0.000 2.407 173 D HA 0.172 4.803 4.640 -0.016 0.000 0.208 173 D C 1.747 178.036 176.300 -0.018 0.000 1.083 173 D CA 0.926 54.895 54.000 -0.050 0.000 0.844 173 D CB 0.948 41.717 40.800 -0.052 0.000 0.967 173 D HN 0.218 nan 8.370 nan 0.000 0.506 174 G N 1.183 109.974 108.800 -0.014 0.000 2.195 174 G HA2 -0.275 3.676 3.960 -0.016 0.000 0.246 174 G HA3 -0.275 3.676 3.960 -0.016 0.000 0.246 174 G C 0.410 175.372 174.900 0.103 0.000 0.984 174 G CA -0.219 44.938 45.100 0.094 0.000 0.633 174 G HN 0.259 nan 8.290 nan 0.000 0.525 175 N N 0.956 119.668 118.700 0.021 0.000 2.605 175 N HA 0.380 5.111 4.740 -0.016 0.000 0.258 175 N C 1.273 176.797 175.510 0.023 0.000 1.156 175 N CA 0.549 53.615 53.050 0.027 0.000 1.008 175 N CB 1.037 39.525 38.487 0.001 0.000 1.354 175 N HN 0.118 nan 8.380 nan 0.000 0.509 176 V N 3.351 123.311 119.914 0.077 0.000 3.125 176 V HA 0.003 4.114 4.120 -0.016 0.000 0.249 176 V C 2.258 178.412 176.094 0.100 0.000 1.113 176 V CA 0.846 63.187 62.300 0.068 0.000 1.106 176 V CB -0.118 31.775 31.823 0.117 0.000 0.768 176 V HN 0.551 nan 8.190 nan 0.000 0.468 177 K N 0.042 120.505 120.400 0.105 0.000 2.097 177 K HA -0.221 4.090 4.320 -0.016 0.000 0.206 177 K C 2.123 178.757 176.600 0.056 0.000 1.049 177 K CA 1.802 58.141 56.287 0.086 0.000 0.933 177 K CB -0.010 32.534 32.500 0.073 0.000 0.717 177 K HN 0.472 nan 8.250 nan 0.000 0.442 178 E N -0.459 119.762 120.200 0.036 0.000 2.107 178 E HA -0.124 4.217 4.350 -0.016 0.000 0.191 178 E C 1.767 178.373 176.600 0.010 0.000 0.982 178 E CA 0.708 57.117 56.400 0.014 0.000 0.809 178 E CB 0.032 29.730 29.700 -0.004 0.000 0.756 178 E HN 0.386 nan 8.360 nan 0.000 0.459 179 A N 0.798 123.623 122.820 0.009 0.000 1.902 179 A HA -0.108 4.202 4.320 -0.016 0.000 0.217 179 A C 2.372 179.984 177.584 0.046 0.000 1.181 179 A CA 1.744 53.785 52.037 0.007 0.000 0.623 179 A CB -1.125 17.863 19.000 -0.019 0.000 0.818 179 A HN 0.413 nan 8.150 nan 0.000 0.443 180 G N -0.277 108.564 108.800 0.069 0.000 2.446 180 G HA2 -0.239 3.712 3.960 -0.016 0.000 0.217 180 G HA3 -0.239 3.712 3.960 -0.016 0.000 0.217 180 G C 1.673 176.615 174.900 0.069 0.000 1.168 180 G CA 1.100 46.255 45.100 0.091 0.000 0.771 180 G HN 0.387 nan 8.290 nan 0.000 0.551 181 K N 0.256 120.686 120.400 0.050 0.000 2.020 181 K HA -0.036 4.274 4.320 -0.016 0.000 0.212 181 K C 2.580 179.198 176.600 0.030 0.000 1.050 181 K CA 0.965 57.273 56.287 0.035 0.000 0.929 181 K CB -0.700 31.813 32.500 0.020 0.000 0.714 181 K HN 0.368 nan 8.250 nan 0.000 0.443 182 L N 0.490 121.724 121.223 0.019 0.000 2.083 182 L HA -0.170 4.161 4.340 -0.016 0.000 0.209 182 L C 2.408 179.319 176.870 0.068 0.000 1.083 182 L CA 0.931 55.775 54.840 0.007 0.000 0.752 182 L CB -0.397 41.646 42.059 -0.027 0.000 0.899 182 L HN 0.108 nan 8.230 nan 0.000 0.433 183 L N -0.601 120.679 121.223 0.095 0.000 2.313 183 L HA 0.062 4.393 4.340 -0.016 0.000 0.214 183 L C 1.662 178.603 176.870 0.119 0.000 1.119 183 L CA 0.752 55.675 54.840 0.137 0.000 0.809 183 L CB -0.414 41.726 42.059 0.136 0.000 0.933 183 L HN 0.481 nan 8.230 nan 0.000 0.449 184 G N -0.266 108.586 108.800 0.088 0.000 2.162 184 G HA2 -0.180 3.771 3.960 -0.016 0.000 0.260 184 G HA3 -0.180 3.771 3.960 -0.016 0.000 0.260 184 G C 0.177 175.117 174.900 0.068 0.000 0.976 184 G CA 0.188 45.331 45.100 0.072 0.000 0.655 184 G HN 0.695 nan 8.290 nan 0.000 0.533 185 A N -0.750 122.121 122.820 0.085 0.000 2.605 185 A HA 0.836 5.146 4.320 -0.016 0.000 0.294 185 A C -2.922 174.739 177.584 0.127 0.000 1.062 185 A CA -0.562 51.528 52.037 0.088 0.000 0.682 185 A CB 1.637 20.689 19.000 0.087 0.000 1.278 185 A HN 0.292 nan 8.150 nan 0.000 0.410 186 P HA 0.368 nan 4.420 nan 0.000 0.274 186 P C -0.286 177.178 177.300 0.273 0.000 1.231 186 P CA -0.315 62.909 63.100 0.206 0.000 0.790 186 P CB 0.551 32.380 31.700 0.214 0.000 0.951 187 L N 4.297 125.694 121.223 0.291 0.000 2.513 187 L HA 0.233 4.564 4.340 -0.016 0.000 0.272 187 L C -2.311 174.765 176.870 0.344 0.000 1.187 187 L CA -1.222 53.797 54.840 0.298 0.000 0.895 187 L CB -0.488 41.722 42.059 0.252 0.000 1.147 187 L HN 0.254 nan 8.230 nan 0.000 0.483 188 P HA 0.275 nan 4.420 nan 0.000 0.297 188 P C -1.286 176.040 177.300 0.043 0.000 1.319 188 P CA -0.474 62.589 63.100 -0.062 0.000 0.810 188 P CB 1.531 33.195 31.700 -0.060 0.000 0.947 189 S N 2.484 118.196 115.700 0.021 0.000 2.473 189 S HA 0.467 4.928 4.470 -0.016 0.000 0.307 189 S C -0.252 174.353 174.600 0.009 0.000 1.094 189 S CA -0.707 57.588 58.200 0.157 0.000 1.070 189 S CB 0.910 64.413 63.200 0.505 0.000 1.019 189 S HN 0.350 nan 8.310 nan 0.000 0.480 190 R N 2.615 123.134 120.500 0.031 0.000 2.215 190 R HA 0.566 4.897 4.340 -0.016 0.000 0.337 190 R C 0.261 176.559 176.300 -0.003 0.000 1.010 190 R CA -0.294 55.792 56.100 -0.023 0.000 0.871 190 R CB 0.167 30.450 30.300 -0.027 0.000 1.134 190 R HN 0.707 nan 8.270 nan 0.000 0.477 194 V N 2.206 122.072 119.914 -0.079 0.000 3.102 194 V HA 0.627 4.738 4.120 -0.016 0.000 0.312 194 V C -1.039 175.122 176.094 0.111 0.000 1.135 194 V CA -0.608 61.714 62.300 0.036 0.000 1.022 194 V CB 2.678 34.519 31.823 0.029 0.000 1.056 194 V HN 0.942 nan 8.190 nan 0.000 0.436 195 H N 2.137 121.323 119.070 0.193 0.000 2.652 195 H HA 0.637 5.183 4.556 -0.015 0.000 0.298 195 H C 0.221 175.599 175.328 0.083 0.000 1.076 195 H CA 0.618 56.751 56.048 0.142 0.000 1.360 195 H CB 1.265 31.002 29.762 -0.041 0.000 1.421 195 H HN 0.871 nan 8.280 nan 0.000 0.464 207 T N -1.580 112.993 114.554 0.032 0.000 2.829 207 T HA 0.820 5.160 4.350 -0.016 0.000 0.280 207 T C -0.220 174.459 174.700 -0.035 0.000 0.999 207 T CA -0.571 61.534 62.100 0.009 0.000 0.983 207 T CB 2.276 71.165 68.868 0.036 0.000 0.968 207 T HN 0.255 nan 8.240 nan 0.000 0.446 208 A N 3.623 126.386 122.820 -0.096 0.000 2.274 208 A HA 0.550 4.861 4.320 -0.016 0.000 0.309 208 A C 0.124 177.619 177.584 -0.147 0.000 1.226 208 A CA -0.948 50.986 52.037 -0.172 0.000 0.853 208 A CB -0.210 18.632 19.000 -0.264 0.000 1.146 208 A HN 0.954 nan 8.150 nan 0.000 0.518 209 N N 1.742 120.376 118.700 -0.110 0.000 2.444 209 N HA 0.486 5.216 4.740 -0.016 0.000 0.271 209 N C -0.969 174.441 175.510 -0.165 0.000 1.069 209 N CA -0.189 52.813 53.050 -0.080 0.000 0.965 209 N CB 1.074 39.564 38.487 0.005 0.000 1.092 209 N HN 0.576 nan 8.380 nan 0.000 0.476 210 L N 2.091 123.155 121.223 -0.265 0.000 2.334 210 L HA 0.592 4.923 4.340 -0.016 0.000 0.273 210 L C -0.527 176.217 176.870 -0.210 0.000 1.013 210 L CA -1.229 53.361 54.840 -0.416 0.000 0.816 210 L CB 1.776 43.219 42.059 -1.026 0.000 1.278 210 L HN 0.221 nan 8.230 nan 0.000 0.431 211 V N 2.773 122.608 119.914 -0.130 0.000 2.459 211 V HA 0.320 4.431 4.120 -0.016 0.000 0.295 211 V C -0.150 175.960 176.094 0.027 0.000 1.029 211 V CA -0.700 61.602 62.300 0.002 0.000 0.874 211 V CB 1.877 33.705 31.823 0.008 0.000 0.985 211 V HN 0.464 nan 8.190 nan 0.000 0.438 212 L N 4.922 126.233 121.223 0.148 0.000 2.313 212 L HA 0.304 4.635 4.340 -0.016 0.000 0.282 212 L C 0.901 177.820 176.870 0.082 0.000 1.092 212 L CA 0.464 55.402 54.840 0.165 0.000 0.831 212 L CB 0.470 42.669 42.059 0.234 0.000 1.159 212 L HN 0.604 nan 8.230 nan 0.000 0.442 213 L N 3.048 124.301 121.223 0.050 0.000 2.341 213 L HA 0.118 4.449 4.340 -0.016 0.000 0.214 213 L C 0.188 177.073 176.870 0.024 0.000 1.115 213 L CA 0.456 55.311 54.840 0.025 0.000 0.820 213 L CB -0.352 41.710 42.059 0.004 0.000 0.944 213 L HN 0.658 nan 8.230 nan 0.000 0.452 214 D N -0.232 120.188 120.400 0.034 0.000 2.392 214 D HA 0.233 4.863 4.640 -0.016 0.000 0.246 214 D C 0.133 176.453 176.300 0.033 0.000 1.013 214 D CA -0.592 53.420 54.000 0.021 0.000 0.993 214 D CB 1.127 41.932 40.800 0.009 0.000 1.219 214 D HN -0.056 nan 8.370 nan 0.000 0.538 215 R N 0.458 120.978 120.500 0.034 0.000 4.164 215 R HA 0.215 4.546 4.340 -0.016 0.000 0.195 215 R C -0.173 176.148 176.300 0.035 0.000 1.712 215 R CA 0.122 56.253 56.100 0.053 0.000 1.457 215 R CB -0.228 30.148 30.300 0.125 0.000 1.387 215 R HN 0.148 nan 8.270 nan 0.000 0.785 216 T N 0.644 115.198 114.554 -0.000 0.000 2.885 216 T HA 0.295 4.635 4.350 -0.016 0.000 0.285 216 T C -0.222 174.439 174.700 -0.065 0.000 1.019 216 T CA -0.525 61.572 62.100 -0.005 0.000 1.010 216 T CB 0.962 69.870 68.868 0.066 0.000 1.022 216 T HN 0.142 nan 8.240 nan 0.000 0.466 220 A N 0.411 123.167 122.820 -0.107 0.000 2.466 220 A HA 0.381 4.692 4.320 -0.016 0.000 0.238 220 A C -0.244 177.392 177.584 0.087 0.000 1.074 220 A CA 0.069 52.105 52.037 -0.002 0.000 0.774 220 A CB -0.338 18.672 19.000 0.016 0.000 1.015 220 A HN 0.600 nan 8.150 nan 0.000 0.498 221 D N 0.030 120.458 120.400 0.047 0.000 2.488 221 D HA 0.436 5.067 4.640 -0.016 0.000 0.238 221 D C 0.725 177.066 176.300 0.068 0.000 1.138 221 D CA 2.111 56.151 54.000 0.066 0.000 0.873 221 D CB 0.545 41.366 40.800 0.034 0.000 1.183 221 D HN 0.955 nan 8.370 nan 0.000 0.458 222 G N -0.180 108.669 108.800 0.081 0.000 2.344 222 G HA2 0.350 4.300 3.960 -0.016 0.000 0.282 222 G HA3 0.350 4.300 3.960 -0.016 0.000 0.282 222 G C -1.793 173.056 174.900 -0.085 0.000 1.281 222 G CA -0.744 44.313 45.100 -0.071 0.000 0.877 222 G HN 0.464 nan 8.290 nan 0.000 0.494 223 V N 0.325 120.035 119.914 -0.341 0.000 2.709 223 V HA 0.782 4.893 4.120 -0.016 0.000 0.308 223 V C -1.284 174.586 176.094 -0.374 0.000 1.062 223 V CA -0.598 61.603 62.300 -0.165 0.000 0.901 223 V CB 1.565 33.367 31.823 -0.036 0.000 1.003 223 V HN 0.714 nan 8.190 nan 0.000 0.425 224 Y N 1.945 122.344 120.300 0.165 0.000 2.576 224 Y HA 0.673 5.215 4.550 -0.014 0.000 0.346 224 Y C -0.129 175.866 175.900 0.158 0.000 1.018 224 Y CA -1.042 57.178 58.100 0.200 0.000 1.050 224 Y CB 2.193 40.880 38.460 0.378 0.000 1.280 224 Y HN 0.411 nan 8.280 nan 0.000 0.474 225 V N 4.651 124.744 119.914 0.299 0.000 2.370 225 V HA 0.797 4.907 4.120 -0.016 0.000 0.279 225 V C -0.955 175.232 176.094 0.155 0.000 1.029 225 V CA -0.412 62.002 62.300 0.191 0.000 0.870 225 V CB 0.542 32.461 31.823 0.160 0.000 0.984 225 V HN 0.656 nan 8.190 nan 0.000 0.451 226 V N 3.307 123.243 119.914 0.037 0.000 3.001 226 V HA 0.747 4.858 4.120 -0.016 0.000 0.314 226 V C -0.804 175.242 176.094 -0.080 0.000 1.099 226 V CA -0.824 61.436 62.300 -0.068 0.000 0.989 226 V CB 2.195 33.845 31.823 -0.289 0.000 1.040 226 V HN 0.719 nan 8.190 nan 0.000 0.434 227 D N 1.397 121.772 120.400 -0.041 0.000 2.193 227 D HA 0.627 5.257 4.640 -0.016 0.000 0.244 227 D C -0.731 175.576 176.300 0.011 0.000 1.064 227 D CA 0.044 54.038 54.000 -0.010 0.000 0.845 227 D CB 1.958 42.761 40.800 0.005 0.000 1.148 227 D HN 0.542 nan 8.370 nan 0.000 0.464 228 V N 2.824 122.717 119.914 -0.034 0.000 2.435 228 V HA 0.247 4.357 4.120 -0.016 0.000 0.290 228 V C 0.066 176.182 176.094 0.035 0.000 1.030 228 V CA -0.650 61.606 62.300 -0.073 0.000 0.881 228 V CB 1.768 33.467 31.823 -0.208 0.000 0.983 228 V HN 0.441 nan 8.190 nan 0.000 0.445 229 E N 5.323 125.547 120.200 0.040 0.000 2.145 229 E HA 0.651 4.992 4.350 -0.016 0.000 0.270 229 E C -1.374 175.240 176.600 0.022 0.000 0.906 229 E CA -0.500 55.957 56.400 0.094 0.000 0.761 229 E CB 1.223 31.050 29.700 0.211 0.000 1.116 229 E HN 0.641 nan 8.360 nan 0.000 0.408 230 I N 4.195 124.808 120.570 0.071 0.000 2.500 230 I HA 0.164 4.325 4.170 -0.016 0.000 0.286 230 I C -0.465 175.711 176.117 0.098 0.000 1.063 230 I CA -0.855 60.460 61.300 0.026 0.000 1.062 230 I CB 1.975 39.919 38.000 -0.094 0.000 1.223 230 I HN 0.519 nan 8.210 nan 0.000 0.435 231 Q N 5.157 124.990 119.800 0.055 0.000 2.451 231 Q HA -0.244 4.087 4.340 -0.016 0.000 0.305 231 Q C 0.530 176.565 176.000 0.059 0.000 1.345 231 Q CA 0.709 56.548 55.803 0.060 0.000 0.854 231 Q CB -0.999 27.788 28.738 0.081 0.000 1.162 231 Q HN 0.880 nan 8.270 nan 0.000 0.440 232 R N -2.276 118.251 120.500 0.044 0.000 3.840 232 R HA -0.213 4.118 4.340 -0.016 0.000 0.464 232 R C 0.172 176.474 176.300 0.003 0.000 0.986 232 R CA 1.818 57.933 56.100 0.024 0.000 1.305 232 R CB -0.857 29.451 30.300 0.014 0.000 1.950 232 R HN 0.524 nan 8.270 nan 0.000 0.526 233 Q N 0.882 120.698 119.800 0.027 0.000 2.282 233 Q HA 0.380 4.711 4.340 -0.016 0.000 0.260 233 Q C -0.876 175.024 176.000 -0.167 0.000 0.964 233 Q CA -0.692 55.061 55.803 -0.083 0.000 0.880 233 Q CB 1.216 29.927 28.738 -0.044 0.000 1.286 233 Q HN 0.012 nan 8.270 nan 0.000 0.445 234 K N 2.552 122.739 120.400 -0.354 0.000 2.130 234 K HA 0.421 4.732 4.320 -0.016 0.000 0.268 234 K C -1.329 174.943 176.600 -0.546 0.000 0.983 234 K CA -0.475 55.642 56.287 -0.283 0.000 0.893 234 K CB 1.198 33.577 32.500 -0.201 0.000 1.066 234 K HN 0.491 nan 8.250 nan 0.000 0.450 235 Y N 0.442 120.681 120.300 -0.102 0.000 2.362 235 Y HA 0.236 4.776 4.550 -0.017 0.000 0.326 235 Y C -0.071 175.729 175.900 -0.166 0.000 1.083 235 Y CA -1.150 56.881 58.100 -0.114 0.000 1.073 235 Y CB 1.623 39.976 38.460 -0.178 0.000 1.211 235 Y HN 0.455 nan 8.280 nan 0.000 0.433 236 R N 2.070 122.577 120.500 0.012 0.000 2.734 236 R HA 0.708 5.039 4.340 -0.016 0.000 0.266 236 R C -0.592 175.432 176.300 -0.459 0.000 1.044 236 R CA 0.527 56.572 56.100 -0.093 0.000 1.128 236 R CB 0.244 30.584 30.300 0.066 0.000 1.010 236 R HN 0.880 nan 8.270 nan 0.000 0.461 240 S N 1.313 117.204 115.700 0.318 0.000 2.659 240 S HA 0.642 5.103 4.470 -0.016 0.000 0.312 240 S C -0.998 173.759 174.600 0.262 0.000 1.114 240 S CA -0.386 57.977 58.200 0.272 0.000 1.063 240 S CB 0.923 64.233 63.200 0.183 0.000 0.996 240 S HN 1.337 nan 8.310 nan 0.000 0.478 241 V N 4.862 124.917 119.914 0.235 0.000 2.427 241 V HA 0.825 4.936 4.120 -0.016 0.000 0.286 241 V C 0.968 177.120 176.094 0.097 0.000 1.034 241 V CA -0.014 62.353 62.300 0.113 0.000 0.893 241 V CB 1.276 33.126 31.823 0.044 0.000 0.982 241 V HN 0.983 nan 8.190 nan 0.000 0.452 253 R N 1.468 122.035 120.500 0.112 0.000 2.476 253 R HA 0.712 5.042 4.340 -0.016 0.000 0.305 253 R C -1.837 174.602 176.300 0.232 0.000 0.965 253 R CA -0.425 55.763 56.100 0.148 0.000 0.867 253 R CB 1.340 31.710 30.300 0.116 0.000 1.176 253 R HN 0.677 nan 8.270 nan 0.000 0.447 254 F N 3.225 123.217 119.950 0.071 0.000 2.557 254 F HA 0.483 5.000 4.527 -0.017 0.000 0.316 254 F C -1.165 174.672 175.800 0.061 0.000 1.141 254 F CA -1.042 57.010 58.000 0.087 0.000 0.922 254 F CB 1.713 40.763 39.000 0.083 0.000 1.194 254 F HN 0.574 nan 8.300 nan 0.000 0.443 255 E N 3.954 124.482 120.200 0.548 0.000 2.413 255 E HA 0.735 5.075 4.350 -0.016 0.000 0.277 255 E C -1.738 174.955 176.600 0.155 0.000 0.958 255 E CA -1.145 55.369 56.400 0.190 0.000 0.779 255 E CB 3.319 33.106 29.700 0.146 0.000 1.278 255 E HN 0.278 nan 8.360 nan 0.000 0.456 256 V N 1.277 121.191 119.914 -0.001 0.000 2.971 256 V HA 0.351 4.462 4.120 -0.016 0.000 0.309 256 V C -0.986 175.073 176.094 -0.058 0.000 1.130 256 V CA -0.980 61.294 62.300 -0.043 0.000 0.964 256 V CB 2.223 33.949 31.823 -0.163 0.000 1.029 256 V HN 0.631 nan 8.190 nan 0.000 0.427 257 N N 4.090 122.757 118.700 -0.054 0.000 2.626 257 N HA 0.501 5.231 4.740 -0.016 0.000 0.242 257 N C -0.992 174.414 175.510 -0.174 0.000 1.005 257 N CA -0.287 52.760 53.050 -0.005 0.000 0.905 257 N CB 1.788 40.373 38.487 0.163 0.000 1.128 257 N HN 0.557 nan 8.380 nan 0.000 0.512 258 I N 2.474 122.940 120.570 -0.173 0.000 2.371 258 I HA 0.292 4.453 4.170 -0.016 0.000 0.290 258 I C 0.222 176.349 176.117 0.016 0.000 1.028 258 I CA -0.500 60.624 61.300 -0.293 0.000 1.345 258 I CB 0.309 38.082 38.000 -0.377 0.000 1.407 258 I HN 0.174 nan 8.210 nan 0.000 0.501 259 F N 4.372 124.361 119.950 0.066 0.000 2.412 259 F HA 0.176 4.694 4.527 -0.014 0.000 0.348 259 F C 0.819 176.707 175.800 0.147 0.000 1.102 259 F CA -0.547 57.508 58.000 0.092 0.000 1.196 259 F CB 0.500 39.549 39.000 0.082 0.000 1.144 259 F HN 0.579 nan 8.300 nan 0.000 0.541 260 D N 1.160 121.747 120.400 0.312 0.000 3.090 260 D HA -0.255 4.376 4.640 -0.016 0.000 0.215 260 D C -0.830 175.595 176.300 0.209 0.000 1.140 260 D CA 1.051 55.189 54.000 0.229 0.000 0.937 260 D CB -1.415 39.544 40.800 0.265 0.000 1.108 260 D HN 0.303 nan 8.370 nan 0.000 0.420 261 F N 1.169 121.111 119.950 -0.014 0.000 2.507 261 F HA 0.420 4.938 4.527 -0.015 0.000 0.328 261 F C 0.046 175.792 175.800 -0.090 0.000 1.136 261 F CA -0.966 56.950 58.000 -0.139 0.000 0.930 261 F CB 1.315 40.115 39.000 -0.332 0.000 1.166 261 F HN -0.166 nan 8.300 nan 0.000 0.436 262 N N 4.269 122.799 118.700 -0.284 0.000 2.711 262 N HA 0.235 4.966 4.740 -0.016 0.000 0.263 262 N C -1.630 173.721 175.510 -0.266 0.000 1.667 262 N CA -0.272 52.684 53.050 -0.158 0.000 0.785 262 N CB 0.584 39.023 38.487 -0.080 0.000 1.231 262 N HN 0.690 nan 8.380 nan 0.000 0.503 263 Q N 0.177 119.781 119.800 -0.327 0.000 2.456 263 Q HA 0.408 4.739 4.340 -0.016 0.000 0.283 263 Q C -1.622 174.331 176.000 -0.079 0.000 1.084 263 Q CA -0.839 54.794 55.803 -0.283 0.000 0.801 263 Q CB 1.587 29.976 28.738 -0.582 0.000 1.434 263 Q HN 0.352 nan 8.270 nan 0.000 0.419 264 D N 1.910 122.294 120.400 -0.027 0.000 2.339 264 D HA 0.250 4.881 4.640 -0.016 0.000 0.241 264 D C -0.134 176.172 176.300 0.010 0.000 1.183 264 D CA 0.096 54.119 54.000 0.038 0.000 0.859 264 D CB 0.618 41.518 40.800 0.167 0.000 1.067 264 D HN 0.423 nan 8.370 nan 0.000 0.484 265 I N -0.795 119.693 120.570 -0.136 0.000 3.817 265 I HA 0.237 4.398 4.170 -0.016 0.000 0.325 265 I C -0.490 175.529 176.117 -0.163 0.000 1.550 265 I CA -0.785 60.453 61.300 -0.103 0.000 1.100 265 I CB -0.598 37.352 38.000 -0.085 0.000 1.216 265 I HN 0.077 nan 8.210 nan 0.000 0.481 266 Y N 2.545 122.788 120.300 -0.094 0.000 2.712 266 Y HA 0.395 4.935 4.550 -0.016 0.000 0.333 266 Y C 1.810 177.667 175.900 -0.073 0.000 1.225 266 Y CA 1.116 59.124 58.100 -0.153 0.000 1.499 266 Y CB 0.313 38.621 38.460 -0.253 0.000 1.288 266 Y HN 0.448 nan 8.280 nan 0.000 0.575 267 G N 1.816 110.658 108.800 0.071 0.000 2.153 267 G HA2 -0.333 3.618 3.960 -0.016 0.000 0.252 267 G HA3 -0.333 3.618 3.960 -0.016 0.000 0.252 267 G C -0.131 174.772 174.900 0.006 0.000 0.994 267 G CA 0.237 45.364 45.100 0.045 0.000 0.698 267 G HN 0.642 nan 8.290 nan 0.000 0.521 268 E N 0.441 120.623 120.200 -0.030 0.000 2.191 268 E HA 0.633 4.974 4.350 -0.016 0.000 0.278 268 E C 0.275 176.833 176.600 -0.069 0.000 0.972 268 E CA -0.339 56.036 56.400 -0.042 0.000 0.804 268 E CB 0.786 30.455 29.700 -0.051 0.000 1.110 268 E HN 0.042 nan 8.360 nan 0.000 0.394 269 T N 3.341 117.862 114.554 -0.054 0.000 2.794 269 T HA 0.356 4.697 4.350 -0.016 0.000 0.296 269 T C -0.673 173.973 174.700 -0.089 0.000 0.949 269 T CA -0.351 61.708 62.100 -0.068 0.000 1.101 269 T CB 0.838 69.678 68.868 -0.046 0.000 0.905 269 T HN 0.346 nan 8.240 nan 0.000 0.516 273 Y N 2.695 122.759 120.300 -0.394 0.000 2.491 273 Y HA 0.479 5.019 4.550 -0.018 0.000 0.334 273 Y C 0.068 175.796 175.900 -0.288 0.000 0.969 273 Y CA -0.538 57.407 58.100 -0.258 0.000 1.241 273 Y CB 0.893 39.291 38.460 -0.105 0.000 1.105 273 Y HN 0.660 nan 8.280 nan 0.000 0.503 274 W N 4.749 126.099 121.300 0.084 0.000 2.322 274 W HA 0.182 4.831 4.660 -0.018 0.000 0.328 274 W C 0.487 177.059 176.519 0.088 0.000 1.395 274 W CA -0.212 57.157 57.345 0.039 0.000 1.267 274 W CB 0.385 29.805 29.460 -0.066 0.000 1.259 274 W HN 0.587 nan 8.180 nan 0.000 0.560 275 L N 1.047 122.447 121.223 0.294 0.000 2.526 275 L HA 0.276 4.607 4.340 -0.016 0.000 0.210 275 L C 0.419 177.415 176.870 0.209 0.000 1.048 275 L CA 0.499 55.463 54.840 0.206 0.000 0.852 275 L CB 0.088 42.231 42.059 0.139 0.000 1.128 275 L HN 0.358 nan 8.230 nan 0.000 0.482 276 D N -1.488 119.073 120.400 0.269 0.000 2.738 276 D HA 0.305 4.935 4.640 -0.016 0.000 0.308 276 D C -1.382 175.116 176.300 0.330 0.000 1.311 276 D CA -0.519 53.625 54.000 0.240 0.000 0.799 276 D CB 2.311 43.197 40.800 0.144 0.000 1.332 276 D HN -0.189 nan 8.370 nan 0.000 0.441 277 R N 0.084 120.682 120.500 0.164 0.000 2.919 277 R HA 0.814 5.144 4.340 -0.016 0.000 0.260 277 R C -0.966 175.269 176.300 -0.109 0.000 1.067 277 R CA -0.449 55.595 56.100 -0.095 0.000 1.003 277 R CB 1.168 31.373 30.300 -0.157 0.000 1.192 277 R HN 0.452 nan 8.270 nan 0.000 0.488 278 I N 0.000 120.446 120.570 -0.207 0.000 2.984 278 I HA 0.000 4.161 4.170 -0.016 0.000 0.288 278 I CA 0.000 61.229 61.300 -0.118 0.000 1.566 278 I CB 0.000 37.971 38.000 -0.048 0.000 1.214 278 I HN 0.000 nan 8.210 nan 0.000 0.494