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 3bcz_1_B DATA FIRST_RESID 5 DATA SEQUENCE VVCREASHAG SWYTASGPQL NAQLEGWLSQ VQSTKRPARA IIAPHAGYTY DATA SEQUENCE CGSCAAHAYK QVDPSITRRI FILGPSHHVP LSRCALSSVD IYRTPLYDLR DATA SEQUENCE IDQKIYGELW KTGXFERXSL QTDEDEHSIE XHLPYTAKAX ESHKDEFTII DATA SEQUENCE PVLVGALSES KEQEFGKLFS KYLADPSNLF VVSSDFCHWG QRFRYSYYDE DATA SEQUENCE SQGEIYRSIE HLDKXGXSII EQLDPVSFSN YLKKYHNTIC GRHPIGVLLN DATA SEQUENCE AITELQKNGX NXSFSFLNYA QSSQCRNWQD SSVSYAAGAL TVH 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.092 176.094 -0.003 0.000 1.182 5 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 5 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 6 V N -0.167 119.745 119.914 -0.004 0.000 3.644 6 V HA 0.361 4.486 4.120 0.008 0.000 0.267 6 V C 0.478 176.578 176.094 0.010 0.000 1.277 6 V CA 0.512 62.810 62.300 -0.004 0.000 1.096 6 V CB 0.544 32.360 31.823 -0.012 0.000 0.828 6 V HN 0.718 nan 8.190 nan 0.000 0.446 7 C N 1.958 121.266 119.300 0.013 0.000 2.379 7 C HA 0.605 5.070 4.460 0.008 0.000 0.323 7 C C 0.253 175.248 174.990 0.009 0.000 1.262 7 C CA -0.940 58.092 59.018 0.023 0.000 1.581 7 C CB 0.933 28.679 27.740 0.011 0.000 2.221 7 C HN 0.644 nan 8.230 nan 0.000 0.497 8 R N 2.901 123.405 120.500 0.007 0.000 2.234 8 R HA 0.222 4.567 4.340 0.008 0.000 0.324 8 R C -0.035 176.206 176.300 -0.099 0.000 1.054 8 R CA -0.087 55.955 56.100 -0.097 0.000 0.912 8 R CB 0.498 30.606 30.300 -0.320 0.000 1.030 8 R HN 0.687 nan 8.270 nan 0.000 0.455 9 E N 2.559 122.712 120.200 -0.079 0.000 2.390 9 E HA 0.055 4.410 4.350 0.008 0.000 0.261 9 E C -0.375 176.189 176.600 -0.060 0.000 1.076 9 E CA -0.034 56.333 56.400 -0.055 0.000 0.905 9 E CB 1.096 30.766 29.700 -0.050 0.000 0.984 9 E HN 0.680 nan 8.360 nan 0.000 0.427 10 A N 2.133 124.943 122.820 -0.015 0.000 2.906 10 A HA 0.072 4.397 4.320 0.008 0.000 0.289 10 A C 1.261 178.844 177.584 -0.002 0.000 1.675 10 A CA 0.060 52.122 52.037 0.042 0.000 1.372 10 A CB -0.728 18.342 19.000 0.117 0.000 1.091 10 A HN 0.511 nan 8.150 nan 0.000 0.579 11 S N 0.607 116.285 115.700 -0.036 0.000 2.481 11 S HA -0.099 4.376 4.470 0.008 0.000 0.231 11 S C 1.058 175.455 174.600 -0.339 0.000 0.996 11 S CA 1.085 59.178 58.200 -0.179 0.000 0.942 11 S CB -0.413 62.649 63.200 -0.231 0.000 0.768 11 S HN 0.805 nan 8.310 nan 0.000 0.520 12 H N 1.023 120.016 119.070 -0.128 0.000 2.594 12 H HA 0.500 5.061 4.556 0.008 0.000 0.279 12 H C 0.723 175.801 175.328 -0.416 0.000 1.042 12 H CA 0.097 56.038 56.048 -0.178 0.000 1.177 12 H CB 0.054 29.605 29.762 -0.352 0.000 1.524 12 H HN 0.475 nan 8.280 nan 0.000 0.537 13 A N 0.844 123.383 122.820 -0.469 0.000 2.524 13 A HA 0.383 4.708 4.320 0.008 0.000 0.250 13 A C 1.504 178.848 177.584 -0.399 0.000 1.078 13 A CA 0.941 52.511 52.037 -0.778 0.000 0.761 13 A CB -0.300 18.513 19.000 -0.311 0.000 1.012 13 A HN 0.596 nan 8.150 nan 0.000 0.500 14 G N 1.226 109.795 108.800 -0.385 0.000 2.232 14 G HA2 -0.258 3.707 3.960 0.008 0.000 0.226 14 G HA3 -0.258 3.707 3.960 0.008 0.000 0.226 14 G C 1.104 175.943 174.900 -0.102 0.000 0.996 14 G CA 1.040 46.040 45.100 -0.167 0.000 0.626 14 G HN 1.934 nan 8.290 nan 0.000 0.509 15 S N -1.881 113.775 115.700 -0.073 0.000 2.807 15 S HA 0.237 4.712 4.470 0.008 0.000 0.247 15 S C 1.568 176.182 174.600 0.023 0.000 1.078 15 S CA 0.956 59.167 58.200 0.018 0.000 0.867 15 S CB -0.179 63.100 63.200 0.132 0.000 0.797 15 S HN 0.413 nan 8.310 nan 0.000 0.515 16 W N 2.514 123.733 121.300 -0.135 0.000 2.942 16 W HA 0.432 5.097 4.660 0.007 0.000 0.263 16 W C 0.193 176.708 176.519 -0.006 0.000 1.296 16 W CA -0.475 56.854 57.345 -0.028 0.000 1.504 16 W CB 0.001 29.486 29.460 0.042 0.000 1.096 16 W HN 0.499 nan 8.180 nan 0.000 0.639 17 Y N -4.497 115.840 120.300 0.060 0.000 2.624 17 Y HA 0.536 5.092 4.550 0.010 0.000 0.334 17 Y C -0.045 175.870 175.900 0.025 0.000 1.155 17 Y CA -2.388 55.686 58.100 -0.043 0.000 1.046 17 Y CB -0.052 38.176 38.460 -0.387 0.000 1.316 17 Y HN -0.388 nan 8.280 nan 0.000 0.457 18 T N 1.718 116.397 114.554 0.208 0.000 2.871 18 T HA 0.291 4.646 4.350 0.008 0.000 0.296 18 T C 1.210 175.965 174.700 0.092 0.000 0.998 18 T CA 0.657 62.820 62.100 0.105 0.000 1.162 18 T CB 0.976 69.913 68.868 0.115 0.000 0.947 18 T HN 0.916 nan 8.240 nan 0.000 0.536 19 A N 3.372 126.184 122.820 -0.014 0.000 2.119 19 A HA 0.126 4.451 4.320 0.008 0.000 0.216 19 A C 1.645 179.248 177.584 0.032 0.000 1.152 19 A CA 0.226 52.255 52.037 -0.013 0.000 0.708 19 A CB -0.039 18.926 19.000 -0.058 0.000 0.805 19 A HN 0.676 nan 8.150 nan 0.000 0.460 20 S N 0.062 115.781 115.700 0.030 0.000 2.465 20 S HA 0.370 4.844 4.470 0.008 0.000 0.280 20 S C 1.493 176.116 174.600 0.038 0.000 1.232 20 S CA 0.023 58.238 58.200 0.026 0.000 1.066 20 S CB 0.748 63.955 63.200 0.011 0.000 0.929 20 S HN 0.483 nan 8.310 nan 0.000 0.494 21 G N 6.884 115.705 108.800 0.036 0.000 2.480 21 G HA2 -0.123 3.842 3.960 0.008 0.000 0.216 21 G HA3 -0.123 3.842 3.960 0.008 0.000 0.216 21 G C -1.018 173.891 174.900 0.016 0.000 1.200 21 G CA 0.770 45.891 45.100 0.035 0.000 0.782 21 G HN 0.623 nan 8.290 nan 0.000 0.554 22 P HA -0.111 nan 4.420 nan 0.000 0.215 22 P C 1.986 179.270 177.300 -0.027 0.000 1.157 22 P CA 1.475 64.569 63.100 -0.009 0.000 0.874 22 P CB -0.072 31.623 31.700 -0.008 0.000 0.790 23 Q N -1.250 118.536 119.800 -0.023 0.000 2.079 23 Q HA -0.147 4.197 4.340 0.008 0.000 0.200 23 Q C 2.148 178.116 176.000 -0.053 0.000 0.974 23 Q CA 0.978 56.756 55.803 -0.040 0.000 0.840 23 Q CB -0.862 27.861 28.738 -0.024 0.000 0.898 23 Q HN 0.138 nan 8.270 nan 0.000 0.430 24 L N 1.409 122.628 121.223 -0.007 0.000 2.012 24 L HA -0.234 4.111 4.340 0.008 0.000 0.210 24 L C 1.915 178.740 176.870 -0.075 0.000 1.073 24 L CA 1.996 56.841 54.840 0.007 0.000 0.748 24 L CB -0.694 41.418 42.059 0.088 0.000 0.891 24 L HN 0.174 nan 8.230 nan 0.000 0.431 25 N N -0.298 118.364 118.700 -0.063 0.000 2.043 25 N HA -0.208 4.537 4.740 0.008 0.000 0.193 25 N C 1.831 177.265 175.510 -0.127 0.000 1.037 25 N CA 1.926 54.929 53.050 -0.079 0.000 0.851 25 N CB -0.396 38.070 38.487 -0.034 0.000 1.027 25 N HN 0.502 nan 8.380 nan 0.000 0.422 26 A N 0.281 123.022 122.820 -0.130 0.000 1.883 26 A HA -0.236 4.089 4.320 0.008 0.000 0.217 26 A C 2.140 179.545 177.584 -0.299 0.000 1.186 26 A CA 1.779 53.713 52.037 -0.172 0.000 0.624 26 A CB -0.818 18.099 19.000 -0.138 0.000 0.822 26 A HN 0.547 nan 8.150 nan 0.000 0.444 27 Q N -0.521 119.041 119.800 -0.397 0.000 2.050 27 Q HA -0.122 4.223 4.340 0.008 0.000 0.202 27 Q C 2.174 177.639 176.000 -0.891 0.000 0.980 27 Q CA 1.532 56.855 55.803 -0.801 0.000 0.840 27 Q CB -0.363 27.874 28.738 -0.835 0.000 0.898 27 Q HN 0.695 nan 8.270 nan 0.000 0.424 28 L N 0.783 121.716 121.223 -0.484 0.000 2.017 28 L HA -0.216 4.129 4.340 0.008 0.000 0.208 28 L C 2.411 179.177 176.870 -0.173 0.000 1.073 28 L CA 1.150 55.795 54.840 -0.325 0.000 0.745 28 L CB -0.597 41.221 42.059 -0.402 0.000 0.894 28 L HN 0.258 nan 8.230 nan 0.000 0.432 29 E N 0.248 120.345 120.200 -0.172 0.000 2.070 29 E HA -0.214 4.141 4.350 0.008 0.000 0.197 29 E C 2.168 178.711 176.600 -0.095 0.000 1.004 29 E CA 1.536 57.878 56.400 -0.098 0.000 0.805 29 E CB -0.406 29.239 29.700 -0.091 0.000 0.744 29 E HN 0.603 nan 8.360 nan 0.000 0.451 30 G N 0.754 109.434 108.800 -0.201 0.000 2.402 30 G HA2 -0.212 3.753 3.960 0.008 0.000 0.216 30 G HA3 -0.212 3.753 3.960 0.008 0.000 0.216 30 G C 1.177 176.039 174.900 -0.062 0.000 1.162 30 G CA 0.426 45.415 45.100 -0.185 0.000 0.777 30 G HN 0.202 nan 8.290 nan 0.000 0.539 31 W N 0.810 122.094 121.300 -0.026 0.000 2.358 31 W HA 0.096 4.758 4.660 0.004 0.000 0.303 31 W C 2.517 179.031 176.519 -0.008 0.000 1.208 31 W CA 0.304 57.648 57.345 -0.002 0.000 1.274 31 W CB -1.143 28.338 29.460 0.037 0.000 1.138 31 W HN 0.167 nan 8.180 nan 0.000 0.515 32 L N 0.842 122.204 121.223 0.233 0.000 2.046 32 L HA -0.242 4.102 4.340 0.008 0.000 0.208 32 L C 2.702 179.606 176.870 0.056 0.000 1.077 32 L CA 1.952 56.873 54.840 0.136 0.000 0.747 32 L CB -1.237 40.904 42.059 0.136 0.000 0.896 32 L HN -0.030 nan 8.230 nan 0.000 0.432 33 S N -0.767 114.958 115.700 0.042 0.000 2.465 33 S HA -0.240 4.235 4.470 0.008 0.000 0.241 33 S C 1.686 176.296 174.600 0.018 0.000 1.000 33 S CA 1.003 59.214 58.200 0.018 0.000 0.964 33 S CB -0.329 62.872 63.200 0.001 0.000 0.763 33 S HN 0.533 nan 8.310 nan 0.000 0.512 34 Q N 0.373 120.191 119.800 0.030 0.000 2.403 34 Q HA 0.279 4.624 4.340 0.008 0.000 0.203 34 Q C -0.642 175.338 176.000 -0.034 0.000 0.932 34 Q CA 0.016 55.834 55.803 0.025 0.000 0.945 34 Q CB 0.556 29.341 28.738 0.078 0.000 1.045 34 Q HN 0.440 nan 8.270 nan 0.000 0.511 35 V N 1.797 121.664 119.914 -0.078 0.000 2.604 35 V HA 0.161 4.285 4.120 0.008 0.000 0.305 35 V C -0.247 175.820 176.094 -0.044 0.000 1.043 35 V CA -1.056 61.161 62.300 -0.139 0.000 0.888 35 V CB 1.720 33.357 31.823 -0.310 0.000 0.995 35 V HN 0.201 nan 8.190 nan 0.000 0.429 36 Q N 2.219 122.013 119.800 -0.010 0.000 2.261 36 Q HA 0.526 4.871 4.340 0.008 0.000 0.252 36 Q C -0.344 175.658 176.000 0.004 0.000 0.915 36 Q CA -0.389 55.417 55.803 0.006 0.000 0.915 36 Q CB 1.161 29.910 28.738 0.018 0.000 1.204 36 Q HN 0.561 nan 8.270 nan 0.000 0.421 37 S N 2.097 117.798 115.700 0.002 0.000 2.488 37 S HA 0.109 4.584 4.470 0.008 0.000 0.278 37 S C 0.545 175.145 174.600 -0.000 0.000 1.259 37 S CA 0.193 58.392 58.200 -0.001 0.000 1.061 37 S CB 0.513 63.714 63.200 0.001 0.000 0.910 37 S HN 0.846 nan 8.310 nan 0.000 0.491 38 T N -0.349 114.202 114.554 -0.006 0.000 2.993 38 T HA 0.252 4.607 4.350 0.008 0.000 0.260 38 T C 0.700 175.390 174.700 -0.016 0.000 0.939 38 T CA -0.433 61.663 62.100 -0.006 0.000 0.886 38 T CB 0.169 69.037 68.868 -0.000 0.000 1.209 38 T HN 0.348 nan 8.240 nan 0.000 0.518 39 K N 1.183 121.562 120.400 -0.035 0.000 2.438 39 K HA 0.385 4.710 4.320 0.008 0.000 0.205 39 K C 0.325 176.890 176.600 -0.059 0.000 1.033 39 K CA -0.282 55.972 56.287 -0.055 0.000 1.089 39 K CB 0.865 33.296 32.500 -0.115 0.000 0.857 39 K HN 0.362 nan 8.250 nan 0.000 0.522 40 R N 2.352 122.829 120.500 -0.038 0.000 2.679 40 R HA 0.077 4.422 4.340 0.008 0.000 0.268 40 R C -2.043 174.243 176.300 -0.024 0.000 1.044 40 R CA -0.984 55.096 56.100 -0.034 0.000 1.105 40 R CB -0.125 30.165 30.300 -0.017 0.000 0.989 40 R HN -0.040 nan 8.270 nan 0.000 0.447 41 P HA 0.181 nan 4.420 nan 0.000 0.292 41 P C -1.088 176.173 177.300 -0.065 0.000 1.326 41 P CA -0.450 62.626 63.100 -0.039 0.000 0.787 41 P CB 1.414 33.099 31.700 -0.026 0.000 0.903 42 A N 3.639 126.408 122.820 -0.085 0.000 2.498 42 A HA 0.109 4.434 4.320 0.008 0.000 0.239 42 A C 1.319 178.857 177.584 -0.076 0.000 1.068 42 A CA -0.058 51.909 52.037 -0.118 0.000 0.766 42 A CB 0.159 19.063 19.000 -0.161 0.000 1.003 42 A HN 0.498 nan 8.150 nan 0.000 0.497 43 R N 0.648 121.104 120.500 -0.074 0.000 2.254 43 R HA 0.451 4.795 4.340 0.008 0.000 0.193 43 R C 0.233 176.557 176.300 0.039 0.000 0.929 43 R CA 1.299 57.392 56.100 -0.011 0.000 1.038 43 R CB 0.178 30.456 30.300 -0.036 0.000 1.009 43 R HN 1.031 nan 8.270 nan 0.000 0.512 44 A N 0.246 123.059 122.820 -0.013 0.000 2.594 44 A HA 0.632 4.957 4.320 0.008 0.000 0.295 44 A C -1.252 176.298 177.584 -0.057 0.000 1.071 44 A CA -0.810 51.248 52.037 0.036 0.000 0.685 44 A CB 1.003 20.051 19.000 0.079 0.000 1.285 44 A HN 0.247 nan 8.150 nan 0.000 0.405 45 I N -1.382 119.157 120.570 -0.052 0.000 2.865 45 I HA 0.770 4.945 4.170 0.008 0.000 0.302 45 I C -1.324 174.800 176.117 0.012 0.000 1.140 45 I CA -1.092 60.134 61.300 -0.125 0.000 1.021 45 I CB 2.114 39.929 38.000 -0.308 0.000 1.233 45 I HN 0.503 nan 8.210 nan 0.000 0.427 46 I N 3.685 124.321 120.570 0.111 0.000 2.377 46 I HA 0.816 4.991 4.170 0.008 0.000 0.293 46 I C 0.001 176.222 176.117 0.173 0.000 0.987 46 I CA -0.414 61.001 61.300 0.191 0.000 1.185 46 I CB 1.794 39.999 38.000 0.343 0.000 1.341 46 I HN 0.875 nan 8.210 nan 0.000 0.455 47 A N 7.541 130.484 122.820 0.205 0.000 2.594 47 A HA 0.853 5.178 4.320 0.008 0.000 0.295 47 A C -2.939 174.891 177.584 0.409 0.000 1.071 47 A CA -1.411 50.783 52.037 0.261 0.000 0.685 47 A CB 1.754 20.873 19.000 0.199 0.000 1.285 47 A HN 0.353 nan 8.150 nan 0.000 0.405 48 P HA 0.324 nan 4.420 nan 0.000 0.274 48 P C -0.435 177.024 177.300 0.264 0.000 1.246 48 P CA 0.125 63.376 63.100 0.252 0.000 0.795 48 P CB 0.226 32.010 31.700 0.140 0.000 1.006 49 H N -1.025 118.247 119.070 0.337 0.000 2.575 49 H HA 0.622 5.183 4.556 0.008 0.000 0.256 49 H C -0.204 175.371 175.328 0.411 0.000 1.162 49 H CA -0.754 55.456 56.048 0.270 0.000 0.969 49 H CB -0.177 29.750 29.762 0.275 0.000 1.796 49 H HN 0.316 nan 8.280 nan 0.000 0.607 50 A N 0.985 124.001 122.820 0.327 0.000 2.250 50 A HA 0.578 4.903 4.320 0.008 0.000 0.283 50 A C 0.985 178.843 177.584 0.457 0.000 1.206 50 A CA 0.005 52.292 52.037 0.416 0.000 0.840 50 A CB -0.229 18.890 19.000 0.200 0.000 1.220 50 A HN 0.488 nan 8.150 nan 0.000 0.505 51 G N -1.739 107.305 108.800 0.406 0.000 2.491 51 G HA2 0.283 4.248 3.960 0.008 0.000 0.238 51 G HA3 0.283 4.248 3.960 0.008 0.000 0.238 51 G C 0.413 175.532 174.900 0.366 0.000 1.277 51 G CA -0.045 45.281 45.100 0.376 0.000 0.851 51 G HN 0.678 nan 8.290 nan 0.000 0.573 52 Y N 0.689 121.099 120.300 0.183 0.000 2.256 52 Y HA -0.214 4.342 4.550 0.010 0.000 0.288 52 Y C 3.257 179.122 175.900 -0.058 0.000 1.155 52 Y CA 1.108 59.247 58.100 0.064 0.000 1.203 52 Y CB 0.005 38.630 38.460 0.275 0.000 0.980 52 Y HN 0.521 nan 8.280 nan 0.000 0.530 53 T N -0.428 114.189 114.554 0.104 0.000 2.803 53 T HA -0.243 4.112 4.350 0.008 0.000 0.269 53 T C 1.117 175.670 174.700 -0.245 0.000 1.052 53 T CA 1.735 63.768 62.100 -0.111 0.000 1.136 53 T CB -0.488 68.172 68.868 -0.347 0.000 0.864 53 T HN 0.426 nan 8.240 nan 0.000 0.467 54 Y N 0.118 120.394 120.300 -0.040 0.000 2.301 54 Y HA 0.089 4.643 4.550 0.007 0.000 0.295 54 Y C 2.704 178.404 175.900 -0.334 0.000 1.119 54 Y CA 0.533 58.570 58.100 -0.106 0.000 1.162 54 Y CB -0.070 38.363 38.460 -0.046 0.000 1.046 54 Y HN 0.430 nan 8.280 nan 0.000 0.538 55 C N -1.889 117.212 119.300 -0.332 0.000 3.385 55 C HA 0.591 5.056 4.460 0.008 0.000 0.288 55 C C 2.286 176.985 174.990 -0.484 0.000 1.429 55 C CA -0.141 58.541 59.018 -0.561 0.000 1.778 55 C CB -0.634 26.550 27.740 -0.926 0.000 2.503 55 C HN 0.508 nan 8.230 nan 0.000 0.646 56 G N 2.464 110.840 108.800 -0.706 0.000 2.422 56 G HA2 -0.142 3.823 3.960 0.008 0.000 0.218 56 G HA3 -0.142 3.823 3.960 0.008 0.000 0.218 56 G C 1.844 175.964 174.900 -1.301 0.000 1.146 56 G CA 1.687 46.041 45.100 -1.243 0.000 0.769 56 G HN 0.790 nan 8.290 nan 0.000 0.547 57 S N -0.208 114.677 115.700 -1.357 0.000 2.368 57 S HA -0.225 4.250 4.470 0.008 0.000 0.225 57 S C 2.429 176.921 174.600 -0.179 0.000 1.030 57 S CA 1.489 59.249 58.200 -0.734 0.000 0.999 57 S CB -1.127 61.871 63.200 -0.337 0.000 0.844 57 S HN 0.440 nan 8.310 nan 0.000 0.459 58 C N 2.368 121.575 119.300 -0.156 0.000 2.413 58 C HA 0.104 4.569 4.460 0.008 0.000 0.277 58 C C 3.176 178.184 174.990 0.029 0.000 1.228 58 C CA 1.119 60.140 59.018 0.004 0.000 1.731 58 C CB -1.839 25.872 27.740 -0.049 0.000 2.042 58 C HN 0.709 nan 8.230 nan 0.000 0.468 59 A N 0.227 122.971 122.820 -0.127 0.000 2.024 59 A HA 0.099 4.424 4.320 0.008 0.000 0.220 59 A C 2.420 179.871 177.584 -0.221 0.000 1.164 59 A CA 2.075 54.008 52.037 -0.173 0.000 0.643 59 A CB -1.036 17.758 19.000 -0.344 0.000 0.806 59 A HN 0.967 nan 8.150 nan 0.000 0.451 60 A N -1.248 121.480 122.820 -0.155 0.000 2.070 60 A HA -0.180 4.145 4.320 0.008 0.000 0.220 60 A C 1.898 179.460 177.584 -0.037 0.000 1.159 60 A CA 1.371 53.408 52.037 -0.000 0.000 0.656 60 A CB -0.889 18.207 19.000 0.160 0.000 0.800 60 A HN 0.720 nan 8.150 nan 0.000 0.453 61 H N -0.836 118.224 119.070 -0.017 0.000 2.428 61 H HA 0.021 4.582 4.556 0.008 0.000 0.296 61 H C 2.495 177.782 175.328 -0.068 0.000 1.062 61 H CA 1.245 57.282 56.048 -0.019 0.000 1.350 61 H CB -0.039 29.718 29.762 -0.008 0.000 1.403 61 H HN 0.576 nan 8.280 nan 0.000 0.533 62 A N 0.632 123.445 122.820 -0.011 0.000 1.855 62 A HA -0.134 4.191 4.320 0.008 0.000 0.213 62 A C 1.982 179.405 177.584 -0.269 0.000 1.195 62 A CA 0.821 52.745 52.037 -0.189 0.000 0.610 62 A CB -0.956 17.878 19.000 -0.277 0.000 0.837 62 A HN 0.268 nan 8.150 nan 0.000 0.444 63 Y N 0.115 120.333 120.300 -0.137 0.000 2.274 63 Y HA -0.181 4.372 4.550 0.006 0.000 0.290 63 Y C 2.329 178.213 175.900 -0.027 0.000 1.145 63 Y CA 1.886 59.936 58.100 -0.084 0.000 1.203 63 Y CB -0.115 38.287 38.460 -0.095 0.000 0.984 63 Y HN 0.284 nan 8.280 nan 0.000 0.533 64 K N 0.192 120.644 120.400 0.087 0.000 2.283 64 K HA -0.120 4.205 4.320 0.008 0.000 0.202 64 K C 1.476 178.079 176.600 0.005 0.000 1.048 64 K CA 0.985 57.303 56.287 0.052 0.000 0.948 64 K CB -0.019 32.489 32.500 0.013 0.000 0.742 64 K HN 0.153 nan 8.250 nan 0.000 0.458 65 Q N -0.072 119.704 119.800 -0.040 0.000 2.472 65 Q HA 0.068 4.413 4.340 0.008 0.000 0.208 65 Q C -0.115 175.846 176.000 -0.065 0.000 0.958 65 Q CA 0.219 55.982 55.803 -0.067 0.000 0.932 65 Q CB -0.027 28.638 28.738 -0.121 0.000 1.007 65 Q HN 0.060 nan 8.270 nan 0.000 0.508 66 V N 2.706 122.593 119.914 -0.046 0.000 2.508 66 V HA 0.039 4.164 4.120 0.008 0.000 0.281 66 V C 0.181 176.270 176.094 -0.008 0.000 1.041 66 V CA -0.480 61.801 62.300 -0.033 0.000 1.016 66 V CB 1.158 32.976 31.823 -0.009 0.000 0.984 66 V HN 0.047 nan 8.190 nan 0.000 0.478 67 D N 7.657 128.047 120.400 -0.017 0.000 2.396 67 D HA 0.282 4.927 4.640 0.008 0.000 0.225 67 D C -1.431 174.863 176.300 -0.010 0.000 1.121 67 D CA -2.103 51.894 54.000 -0.005 0.000 0.853 67 D CB 2.052 42.846 40.800 -0.008 0.000 1.043 67 D HN 0.259 nan 8.370 nan 0.000 0.500 68 P HA -0.037 nan 4.420 nan 0.000 0.230 68 P C 1.065 178.341 177.300 -0.040 0.000 1.158 68 P CA 0.347 63.457 63.100 0.017 0.000 0.769 68 P CB 0.482 32.246 31.700 0.108 0.000 0.807 69 S N -0.880 114.808 115.700 -0.020 0.000 2.489 69 S HA 0.021 4.496 4.470 0.008 0.000 0.228 69 S C 1.643 176.163 174.600 -0.135 0.000 0.995 69 S CA 0.548 58.691 58.200 -0.095 0.000 0.934 69 S CB -0.286 62.926 63.200 0.020 0.000 0.771 69 S HN 0.042 nan 8.310 nan 0.000 0.522 70 I N 0.257 120.776 120.570 -0.085 0.000 3.194 70 I HA 0.110 4.285 4.170 0.008 0.000 0.271 70 I C 0.765 176.854 176.117 -0.047 0.000 1.150 70 I CA 0.787 62.055 61.300 -0.054 0.000 1.440 70 I CB -1.363 36.623 38.000 -0.024 0.000 1.276 70 I HN 0.039 nan 8.210 nan 0.000 0.457 71 T N 3.545 118.072 114.554 -0.046 0.000 2.870 71 T HA 0.213 4.568 4.350 0.008 0.000 0.300 71 T C 1.248 175.941 174.700 -0.012 0.000 0.989 71 T CA -0.014 62.075 62.100 -0.017 0.000 1.139 71 T CB 1.425 70.276 68.868 -0.029 0.000 0.920 71 T HN 0.140 nan 8.240 nan 0.000 0.537 72 R N 1.840 122.371 120.500 0.051 0.000 2.513 72 R HA 0.204 4.549 4.340 0.008 0.000 0.245 72 R C 0.176 176.575 176.300 0.165 0.000 0.908 72 R CA 0.089 56.256 56.100 0.112 0.000 1.023 72 R CB 0.826 31.174 30.300 0.079 0.000 1.338 72 R HN 0.493 nan 8.270 nan 0.000 0.575 73 R N 0.544 121.120 120.500 0.126 0.000 2.532 73 R HA 0.538 4.883 4.340 0.008 0.000 0.297 73 R C -0.824 175.511 176.300 0.058 0.000 0.984 73 R CA -0.505 55.636 56.100 0.069 0.000 0.884 73 R CB 2.236 32.563 30.300 0.045 0.000 1.182 73 R HN -0.118 nan 8.270 nan 0.000 0.442 74 I N 3.902 124.457 120.570 -0.025 0.000 2.437 74 I HA 0.277 4.452 4.170 0.008 0.000 0.279 74 I C -0.741 175.268 176.117 -0.180 0.000 1.028 74 I CA -0.563 60.728 61.300 -0.014 0.000 1.142 74 I CB 0.842 38.882 38.000 0.067 0.000 1.266 74 I HN 0.370 nan 8.210 nan 0.000 0.461 75 F N 6.757 126.453 119.950 -0.423 0.000 2.456 75 F HA 0.395 4.925 4.527 0.006 0.000 0.358 75 F C 0.459 176.038 175.800 -0.368 0.000 1.095 75 F CA -0.209 57.450 58.000 -0.568 0.000 1.216 75 F CB 0.509 38.706 39.000 -1.339 0.000 1.125 75 F HN 0.197 nan 8.300 nan 0.000 0.549 76 I N 5.323 125.848 120.570 -0.076 0.000 2.439 76 I HA 0.275 4.450 4.170 0.008 0.000 0.283 76 I C -1.070 175.052 176.117 0.008 0.000 1.023 76 I CA -0.440 60.847 61.300 -0.020 0.000 1.100 76 I CB 1.215 39.246 38.000 0.051 0.000 1.238 76 I HN 0.316 nan 8.210 nan 0.000 0.445 77 L N 6.024 127.248 121.223 0.001 0.000 2.280 77 L HA 0.752 5.096 4.340 0.008 0.000 0.287 77 L C 0.387 177.283 176.870 0.043 0.000 1.023 77 L CA -0.488 54.365 54.840 0.021 0.000 0.819 77 L CB 1.361 43.421 42.059 0.001 0.000 1.212 77 L HN 0.658 nan 8.230 nan 0.000 0.420 78 G N 3.327 112.156 108.800 0.049 0.000 2.542 78 G HA2 0.685 4.650 3.960 0.008 0.000 0.311 78 G HA3 0.685 4.650 3.960 0.008 0.000 0.311 78 G C -2.953 171.932 174.900 -0.025 0.000 1.298 78 G CA -1.301 43.823 45.100 0.039 0.000 0.973 78 G HN 0.262 nan 8.290 nan 0.000 0.487 79 P HA 0.158 nan 4.420 nan 0.000 0.271 79 P C 0.088 177.215 177.300 -0.287 0.000 1.218 79 P CA -0.092 62.910 63.100 -0.164 0.000 0.780 79 P CB 1.583 33.151 31.700 -0.219 0.000 0.901 80 S N 1.577 117.137 115.700 -0.234 0.000 2.474 80 S HA 0.109 4.584 4.470 0.008 0.000 0.276 80 S C 0.738 175.125 174.600 -0.354 0.000 1.227 80 S CA -0.076 57.994 58.200 -0.216 0.000 1.050 80 S CB -0.454 62.684 63.200 -0.104 0.000 0.939 80 S HN 0.350 nan 8.310 nan 0.000 0.490 81 H N 3.129 122.008 119.070 -0.318 0.000 2.547 81 H HA 0.228 4.788 4.556 0.008 0.000 0.272 81 H C 1.192 176.321 175.328 -0.332 0.000 0.971 81 H CA 0.821 56.637 56.048 -0.387 0.000 1.245 81 H CB 0.282 29.714 29.762 -0.549 0.000 1.440 81 H HN 0.692 nan 8.280 nan 0.000 0.540 82 H N -1.542 117.603 119.070 0.126 0.000 2.927 82 H HA 0.319 4.880 4.556 0.008 0.000 0.255 82 H C 0.041 175.409 175.328 0.067 0.000 0.974 82 H CA 0.211 56.322 56.048 0.106 0.000 1.199 82 H CB 0.815 30.640 29.762 0.106 0.000 1.447 82 H HN 0.014 nan 8.280 nan 0.000 0.467 83 V N 4.401 124.400 119.914 0.141 0.000 2.581 83 V HA 0.272 4.397 4.120 0.008 0.000 0.303 83 V C -1.987 174.137 176.094 0.050 0.000 1.041 83 V CA -1.683 60.675 62.300 0.096 0.000 0.907 83 V CB 2.444 34.324 31.823 0.096 0.000 0.994 83 V HN 0.112 nan 8.190 nan 0.000 0.442 84 P HA 0.329 nan 4.420 nan 0.000 0.279 84 P C -1.185 176.122 177.300 0.013 0.000 1.318 84 P CA -0.204 62.909 63.100 0.021 0.000 0.819 84 P CB 0.924 32.639 31.700 0.024 0.000 0.927 85 L N 3.423 124.641 121.223 -0.008 0.000 2.439 85 L HA 0.354 4.699 4.340 0.008 0.000 0.270 85 L C 0.864 177.707 176.870 -0.046 0.000 0.972 85 L CA 0.035 54.868 54.840 -0.013 0.000 0.836 85 L CB 1.883 43.937 42.059 -0.008 0.000 1.255 85 L HN 0.330 nan 8.230 nan 0.000 0.404 86 S N 3.821 119.500 115.700 -0.034 0.000 2.535 86 S HA 0.248 4.723 4.470 0.008 0.000 0.214 86 S C 0.680 175.254 174.600 -0.042 0.000 0.980 86 S CA -0.047 58.123 58.200 -0.050 0.000 0.907 86 S CB -0.036 63.148 63.200 -0.027 0.000 0.790 86 S HN 0.774 nan 8.310 nan 0.000 0.510 87 R N -0.568 119.913 120.500 -0.031 0.000 3.415 87 R HA 0.741 5.085 4.340 0.008 0.000 0.229 87 R C -0.905 175.298 176.300 -0.162 0.000 1.651 87 R CA -0.727 55.361 56.100 -0.020 0.000 0.998 87 R CB -0.006 30.340 30.300 0.076 0.000 1.805 87 R HN 0.134 nan 8.270 nan 0.000 0.534 88 C N -0.032 119.097 119.300 -0.285 0.000 2.349 88 C HA 0.930 5.395 4.460 0.008 0.000 0.361 88 C C -0.134 174.966 174.990 0.183 0.000 1.189 88 C CA -0.165 58.741 59.018 -0.187 0.000 2.155 88 C CB 1.241 28.686 27.740 -0.492 0.000 2.336 88 C HN 0.787 nan 8.230 nan 0.000 0.540 89 A N 1.464 124.450 122.820 0.277 0.000 2.486 89 A HA 0.826 5.151 4.320 0.008 0.000 0.300 89 A C -1.258 176.473 177.584 0.244 0.000 1.048 89 A CA -0.382 51.831 52.037 0.294 0.000 0.696 89 A CB 0.756 19.865 19.000 0.183 0.000 1.278 89 A HN 0.824 nan 8.150 nan 0.000 0.405 90 L N 1.188 122.514 121.223 0.172 0.000 2.334 90 L HA 0.574 4.919 4.340 0.008 0.000 0.272 90 L C 0.965 177.895 176.870 0.100 0.000 1.020 90 L CA -0.746 54.068 54.840 -0.043 0.000 0.812 90 L CB 1.917 43.681 42.059 -0.491 0.000 1.264 90 L HN 0.775 nan 8.230 nan 0.000 0.439 91 S N 0.136 116.004 115.700 0.281 0.000 2.584 91 S HA 0.074 4.549 4.470 0.008 0.000 0.270 91 S C 0.934 175.647 174.600 0.189 0.000 1.346 91 S CA -0.050 58.316 58.200 0.277 0.000 1.018 91 S CB 0.913 64.311 63.200 0.330 0.000 0.899 91 S HN 0.734 nan 8.310 nan 0.000 0.542 92 S N 1.948 117.713 115.700 0.108 0.000 2.539 92 S HA 0.266 4.741 4.470 0.008 0.000 0.221 92 S C 0.457 175.074 174.600 0.028 0.000 0.987 92 S CA 0.028 58.246 58.200 0.030 0.000 0.929 92 S CB -0.610 62.590 63.200 -0.000 0.000 0.832 92 S HN 0.841 nan 8.310 nan 0.000 0.492 93 V N -1.433 118.520 119.914 0.066 0.000 3.267 93 V HA 0.629 4.754 4.120 0.008 0.000 0.317 93 V C 0.078 176.167 176.094 -0.010 0.000 1.131 93 V CA -0.666 61.661 62.300 0.044 0.000 1.031 93 V CB 1.214 33.096 31.823 0.099 0.000 1.159 93 V HN 0.051 nan 8.190 nan 0.000 0.454 94 D N -0.284 120.100 120.400 -0.028 0.000 2.454 94 D HA 0.387 5.032 4.640 0.008 0.000 0.219 94 D C 0.017 176.256 176.300 -0.101 0.000 1.081 94 D CA 0.785 54.728 54.000 -0.095 0.000 0.867 94 D CB 1.045 41.800 40.800 -0.075 0.000 1.054 94 D HN 0.527 nan 8.370 nan 0.000 0.500 95 I N 0.607 121.177 120.570 -0.000 0.000 2.607 95 I HA 0.163 4.337 4.170 0.008 0.000 0.290 95 I C -1.418 174.833 176.117 0.223 0.000 1.129 95 I CA -0.836 60.485 61.300 0.035 0.000 1.042 95 I CB 2.476 40.480 38.000 0.007 0.000 1.242 95 I HN -0.270 nan 8.210 nan 0.000 0.421 96 Y N 5.524 125.786 120.300 -0.063 0.000 2.353 96 Y HA 0.474 5.029 4.550 0.008 0.000 0.340 96 Y C 0.464 176.350 175.900 -0.022 0.000 0.972 96 Y CA -0.960 57.120 58.100 -0.034 0.000 1.157 96 Y CB 0.935 39.375 38.460 -0.033 0.000 1.157 96 Y HN 0.349 nan 8.280 nan 0.000 0.495 97 R N 1.612 122.162 120.500 0.083 0.000 2.641 97 R HA 0.549 4.894 4.340 0.008 0.000 0.269 97 R C -0.387 175.942 176.300 0.048 0.000 1.074 97 R CA -0.092 56.039 56.100 0.051 0.000 1.133 97 R CB 0.645 30.961 30.300 0.028 0.000 1.029 97 R HN 0.525 nan 8.270 nan 0.000 0.488 98 T N 1.515 116.090 114.554 0.035 0.000 2.894 98 T HA 0.224 4.579 4.350 0.008 0.000 0.309 98 T C -2.171 172.552 174.700 0.039 0.000 1.208 98 T CA -1.155 60.957 62.100 0.020 0.000 1.016 98 T CB 2.080 70.900 68.868 -0.080 0.000 1.192 98 T HN 0.336 nan 8.240 nan 0.000 0.491 99 P HA 0.122 nan 4.420 nan 0.000 0.230 99 P C 1.078 178.404 177.300 0.042 0.000 1.158 99 P CA 0.592 63.737 63.100 0.074 0.000 0.769 99 P CB 0.241 32.016 31.700 0.125 0.000 0.807 100 L N -2.085 119.132 121.223 -0.010 0.000 2.115 100 L HA 0.103 4.448 4.340 0.008 0.000 0.200 100 L C 0.806 177.747 176.870 0.118 0.000 1.094 100 L CA 0.771 55.615 54.840 0.007 0.000 0.769 100 L CB -0.640 41.352 42.059 -0.111 0.000 0.931 100 L HN 0.024 nan 8.230 nan 0.000 0.455 101 Y N -2.920 117.410 120.300 0.049 0.000 2.656 101 Y HA 0.515 5.068 4.550 0.006 0.000 0.334 101 Y C -1.500 174.423 175.900 0.038 0.000 1.179 101 Y CA -1.875 56.248 58.100 0.037 0.000 1.050 101 Y CB 0.321 38.803 38.460 0.036 0.000 1.308 101 Y HN -0.124 nan 8.280 nan 0.000 0.456 102 D N 1.999 122.519 120.400 0.199 0.000 2.283 102 D HA 0.487 5.132 4.640 0.008 0.000 0.248 102 D C -0.604 175.749 176.300 0.089 0.000 1.072 102 D CA -0.076 53.980 54.000 0.093 0.000 0.929 102 D CB 1.723 42.562 40.800 0.066 0.000 1.182 102 D HN 0.583 nan 8.370 nan 0.000 0.433 103 L N 1.066 122.302 121.223 0.020 0.000 2.329 103 L HA 0.474 4.819 4.340 0.008 0.000 0.279 103 L C 0.409 177.197 176.870 -0.136 0.000 1.014 103 L CA -0.884 53.911 54.840 -0.074 0.000 0.814 103 L CB 1.908 43.953 42.059 -0.025 0.000 1.257 103 L HN 0.097 nan 8.230 nan 0.000 0.424 104 R N 2.879 123.233 120.500 -0.242 0.000 2.346 104 R HA 0.547 4.892 4.340 0.008 0.000 0.311 104 R C -0.593 175.513 176.300 -0.323 0.000 0.983 104 R CA -0.595 55.359 56.100 -0.242 0.000 0.880 104 R CB 1.087 31.254 30.300 -0.221 0.000 1.100 104 R HN 0.575 nan 8.270 nan 0.000 0.453 105 I N 2.860 123.204 120.570 -0.377 0.000 2.634 105 I HA -0.044 4.131 4.170 0.008 0.000 0.284 105 I C 0.515 176.358 176.117 -0.456 0.000 1.124 105 I CA 0.225 61.200 61.300 -0.542 0.000 1.417 105 I CB 0.795 38.352 38.000 -0.738 0.000 1.396 105 I HN 0.551 nan 8.210 nan 0.000 0.571 106 D N 6.418 126.531 120.400 -0.477 0.000 2.374 106 D HA -0.003 4.642 4.640 0.008 0.000 0.240 106 D C 0.812 176.965 176.300 -0.244 0.000 1.229 106 D CA -0.194 53.620 54.000 -0.310 0.000 0.895 106 D CB 1.054 41.685 40.800 -0.283 0.000 1.046 106 D HN 0.463 nan 8.370 nan 0.000 0.498 107 Q N 3.268 122.969 119.800 -0.166 0.000 2.079 107 Q HA -0.169 4.176 4.340 0.008 0.000 0.200 107 Q C 1.773 177.779 176.000 0.011 0.000 0.974 107 Q CA 1.008 56.766 55.803 -0.075 0.000 0.840 107 Q CB -0.105 28.592 28.738 -0.068 0.000 0.898 107 Q HN 0.573 nan 8.270 nan 0.000 0.430 108 K N 0.702 121.105 120.400 0.005 0.000 2.009 108 K HA -0.129 4.196 4.320 0.008 0.000 0.210 108 K C 2.097 178.752 176.600 0.092 0.000 1.049 108 K CA 1.231 57.549 56.287 0.052 0.000 0.929 108 K CB -0.149 32.381 32.500 0.050 0.000 0.714 108 K HN 0.109 nan 8.250 nan 0.000 0.440 109 I N 0.065 120.674 120.570 0.065 0.000 2.252 109 I HA -0.259 3.916 4.170 0.008 0.000 0.245 109 I C 2.135 178.320 176.117 0.113 0.000 1.102 109 I CA 1.118 62.464 61.300 0.077 0.000 1.385 109 I CB -0.468 37.485 38.000 -0.078 0.000 1.064 109 I HN 0.231 nan 8.210 nan 0.000 0.414 110 Y N 1.697 121.928 120.300 -0.114 0.000 2.207 110 Y HA -0.172 4.382 4.550 0.008 0.000 0.287 110 Y C 2.612 178.510 175.900 -0.003 0.000 1.156 110 Y CA 1.287 59.324 58.100 -0.107 0.000 1.182 110 Y CB -1.108 37.265 38.460 -0.145 0.000 0.979 110 Y HN 0.111 nan 8.280 nan 0.000 0.521 111 G N -0.683 108.212 108.800 0.159 0.000 2.404 111 G HA2 -0.228 3.737 3.960 0.008 0.000 0.215 111 G HA3 -0.228 3.737 3.960 0.008 0.000 0.215 111 G C 1.551 176.556 174.900 0.176 0.000 1.174 111 G CA 0.891 46.084 45.100 0.154 0.000 0.780 111 G HN 0.416 nan 8.290 nan 0.000 0.537 112 E N 0.103 120.402 120.200 0.165 0.000 2.085 112 E HA -0.106 4.248 4.350 0.008 0.000 0.194 112 E C 2.560 179.269 176.600 0.183 0.000 0.994 112 E CA 0.807 57.321 56.400 0.191 0.000 0.801 112 E CB -0.214 29.648 29.700 0.270 0.000 0.743 112 E HN 0.405 nan 8.360 nan 0.000 0.453 113 L N 0.022 121.313 121.223 0.112 0.000 2.056 113 L HA -0.130 4.214 4.340 0.008 0.000 0.207 113 L C 2.476 179.395 176.870 0.083 0.000 1.078 113 L CA 0.829 55.671 54.840 0.003 0.000 0.749 113 L CB -0.500 41.295 42.059 -0.440 0.000 0.901 113 L HN 0.401 nan 8.230 nan 0.000 0.433 114 W N 2.007 123.232 121.300 -0.124 0.000 2.338 114 W HA -0.229 4.436 4.660 0.007 0.000 0.304 114 W C 2.170 178.731 176.519 0.069 0.000 1.212 114 W CA 1.498 58.830 57.345 -0.021 0.000 1.264 114 W CB 0.032 29.459 29.460 -0.055 0.000 1.142 114 W HN 0.147 nan 8.180 nan 0.000 0.512 115 K N -0.378 120.083 120.400 0.102 0.000 2.280 115 K HA -0.155 4.170 4.320 0.008 0.000 0.202 115 K C 1.920 178.496 176.600 -0.040 0.000 1.047 115 K CA 1.898 58.196 56.287 0.019 0.000 0.942 115 K CB -0.576 31.975 32.500 0.086 0.000 0.739 115 K HN 0.207 nan 8.250 nan 0.000 0.457 116 T N -1.495 113.063 114.554 0.006 0.000 2.881 116 T HA 0.006 4.360 4.350 0.008 0.000 0.270 116 T C 1.159 175.792 174.700 -0.112 0.000 1.068 116 T CA 0.610 62.700 62.100 -0.017 0.000 1.131 116 T CB -0.489 68.416 68.868 0.062 0.000 0.871 116 T HN 0.402 nan 8.240 nan 0.000 0.479 120 E N 0.942 121.359 120.200 0.361 0.000 2.314 120 E HA 0.613 4.968 4.350 0.008 0.000 0.262 120 E C -0.523 176.386 176.600 0.515 0.000 1.093 120 E CA -0.918 55.704 56.400 0.369 0.000 0.908 120 E CB 1.694 31.525 29.700 0.219 0.000 1.091 120 E HN 0.438 nan 8.360 nan 0.000 0.425 124 L N 1.464 122.706 121.223 0.031 0.000 2.042 124 L HA -0.052 4.293 4.340 0.008 0.000 0.210 124 L C 2.733 179.610 176.870 0.012 0.000 1.076 124 L CA 2.469 57.321 54.840 0.020 0.000 0.749 124 L CB -0.743 41.321 42.059 0.008 0.000 0.893 124 L HN 0.924 nan 8.230 nan 0.000 0.432 125 Q N -0.853 118.954 119.800 0.013 0.000 2.061 125 Q HA -0.216 4.129 4.340 0.008 0.000 0.204 125 Q C 2.026 178.041 176.000 0.025 0.000 0.984 125 Q CA 2.634 58.442 55.803 0.008 0.000 0.846 125 Q CB -0.317 28.425 28.738 0.007 0.000 0.902 125 Q HN 0.603 nan 8.270 nan 0.000 0.421 126 T N 1.482 116.064 114.554 0.047 0.000 2.708 126 T HA -0.151 4.203 4.350 0.008 0.000 0.266 126 T C 1.408 176.160 174.700 0.086 0.000 1.037 126 T CA 1.413 63.560 62.100 0.078 0.000 1.146 126 T CB -0.414 68.505 68.868 0.085 0.000 0.865 126 T HN 0.346 nan 8.240 nan 0.000 0.435 127 D N 1.002 121.440 120.400 0.063 0.000 2.092 127 D HA -0.098 4.547 4.640 0.008 0.000 0.193 127 D C 2.156 178.459 176.300 0.005 0.000 0.994 127 D CA 1.233 55.261 54.000 0.048 0.000 0.828 127 D CB -0.091 40.736 40.800 0.045 0.000 0.963 127 D HN 0.476 nan 8.370 nan 0.000 0.450 128 E N -0.345 119.850 120.200 -0.009 0.000 2.285 128 E HA -0.118 4.236 4.350 0.008 0.000 0.194 128 E C 1.376 178.012 176.600 0.059 0.000 0.997 128 E CA 0.437 56.825 56.400 -0.020 0.000 0.845 128 E CB 0.130 29.796 29.700 -0.056 0.000 0.782 128 E HN 0.234 nan 8.360 nan 0.000 0.491 129 D N 1.105 121.554 120.400 0.081 0.000 2.149 129 D HA -0.108 4.536 4.640 0.008 0.000 0.201 129 D C 0.655 177.168 176.300 0.356 0.000 0.972 129 D CA 0.629 54.702 54.000 0.122 0.000 0.835 129 D CB 0.140 40.949 40.800 0.015 0.000 0.966 129 D HN -0.062 nan 8.370 nan 0.000 0.476 130 E N -0.569 119.798 120.200 0.278 0.000 2.398 130 E HA -0.021 4.334 4.350 0.008 0.000 0.263 130 E C 0.896 177.434 176.600 -0.103 0.000 1.046 130 E CA 0.319 56.801 56.400 0.137 0.000 0.908 130 E CB 0.373 30.095 29.700 0.036 0.000 0.963 130 E HN 0.384 nan 8.360 nan 0.000 0.431 131 H N 1.073 119.876 119.070 -0.445 0.000 3.241 131 H HA 0.147 4.708 4.556 0.008 0.000 0.260 131 H C 1.166 176.243 175.328 -0.418 0.000 1.084 131 H CA 0.735 56.315 56.048 -0.781 0.000 1.203 131 H CB -0.122 28.690 29.762 -1.583 0.000 1.524 131 H HN 0.412 nan 8.280 nan 0.000 0.521 132 S N 1.236 116.455 115.700 -0.802 0.000 2.419 132 S HA -0.045 4.429 4.470 0.008 0.000 0.233 132 S C 1.897 176.488 174.600 -0.016 0.000 1.016 132 S CA 0.862 58.751 58.200 -0.518 0.000 0.974 132 S CB -0.513 62.371 63.200 -0.527 0.000 0.786 132 S HN 0.369 nan 8.310 nan 0.000 0.492 133 I N 1.132 121.713 120.570 0.018 0.000 2.429 133 I HA 0.087 4.262 4.170 0.008 0.000 0.247 133 I C 1.790 178.023 176.117 0.193 0.000 1.099 133 I CA 0.376 61.794 61.300 0.197 0.000 1.422 133 I CB -0.386 37.729 38.000 0.193 0.000 1.112 133 I HN 0.384 nan 8.210 nan 0.000 0.430 137 L N 1.181 122.481 121.223 0.128 0.000 2.068 137 L HA 0.014 4.359 4.340 0.008 0.000 0.204 137 L C -0.629 176.221 176.870 -0.033 0.000 1.076 137 L CA 1.020 55.908 54.840 0.081 0.000 0.753 137 L CB -1.397 40.711 42.059 0.082 0.000 0.910 137 L HN 0.081 nan 8.230 nan 0.000 0.439 138 P HA -0.177 nan 4.420 nan 0.000 0.218 138 P C 1.330 178.523 177.300 -0.178 0.000 1.149 138 P CA 1.448 64.443 63.100 -0.176 0.000 0.817 138 P CB -0.008 31.544 31.700 -0.245 0.000 0.785 139 Y N -0.371 119.782 120.300 -0.246 0.000 2.286 139 Y HA -0.152 4.401 4.550 0.006 0.000 0.293 139 Y C 2.691 178.282 175.900 -0.515 0.000 1.124 139 Y CA 1.713 59.483 58.100 -0.551 0.000 1.178 139 Y CB -0.522 37.256 38.460 -1.138 0.000 1.010 139 Y HN 0.024 nan 8.280 nan 0.000 0.536 140 T N -1.699 112.802 114.554 -0.090 0.000 2.857 140 T HA -0.153 4.202 4.350 0.008 0.000 0.266 140 T C 2.065 176.775 174.700 0.016 0.000 1.048 140 T CA 1.068 63.212 62.100 0.075 0.000 1.139 140 T CB -0.490 68.508 68.868 0.218 0.000 0.874 140 T HN 0.277 nan 8.240 nan 0.000 0.455 141 A N 2.268 125.079 122.820 -0.014 0.000 1.873 141 A HA -0.099 4.226 4.320 0.008 0.000 0.218 141 A C 2.416 180.019 177.584 0.031 0.000 1.193 141 A CA 2.117 54.076 52.037 -0.130 0.000 0.629 141 A CB -0.847 17.784 19.000 -0.615 0.000 0.826 141 A HN 0.442 nan 8.150 nan 0.000 0.447 142 K N 0.427 120.804 120.400 -0.038 0.000 2.026 142 K HA 0.051 4.376 4.320 0.008 0.000 0.208 142 K C 1.273 177.912 176.600 0.064 0.000 1.048 142 K CA 1.122 57.414 56.287 0.009 0.000 0.929 142 K CB -1.183 31.253 32.500 -0.105 0.000 0.713 142 K HN 0.471 nan 8.250 nan 0.000 0.439 146 S N 0.294 116.014 115.700 0.033 0.000 2.474 146 S HA -0.055 4.420 4.470 0.008 0.000 0.235 146 S C 1.051 175.482 174.600 -0.281 0.000 0.997 146 S CA 0.798 58.940 58.200 -0.097 0.000 0.949 146 S CB -0.200 62.956 63.200 -0.073 0.000 0.766 146 S HN 0.249 nan 8.310 nan 0.000 0.517 147 H N 1.188 120.294 119.070 0.060 0.000 2.587 147 H HA 0.278 4.836 4.556 0.003 0.000 0.245 147 H C 1.108 176.567 175.328 0.218 0.000 1.238 147 H CA -0.005 56.103 56.048 0.100 0.000 0.963 147 H CB 0.395 30.216 29.762 0.098 0.000 1.904 147 H HN 0.646 nan 8.280 nan 0.000 0.584 148 K N -0.151 120.361 120.400 0.187 0.000 2.152 148 K HA -0.121 4.204 4.320 0.008 0.000 0.206 148 K C 0.234 176.848 176.600 0.023 0.000 1.048 148 K CA 1.468 57.845 56.287 0.149 0.000 0.933 148 K CB 0.223 32.389 32.500 -0.557 0.000 0.721 148 K HN 0.008 nan 8.250 nan 0.000 0.447 149 D N 0.969 121.366 120.400 -0.006 0.000 2.328 149 D HA 0.021 4.666 4.640 0.008 0.000 0.221 149 D C 0.446 176.742 176.300 -0.007 0.000 1.072 149 D CA 0.484 54.452 54.000 -0.053 0.000 0.850 149 D CB 0.596 41.361 40.800 -0.058 0.000 0.922 149 D HN 0.475 nan 8.370 nan 0.000 0.516 150 E N -0.624 119.636 120.200 0.101 0.000 2.601 150 E HA 0.115 4.470 4.350 0.008 0.000 0.219 150 E C -0.011 176.689 176.600 0.167 0.000 0.964 150 E CA -0.274 56.204 56.400 0.129 0.000 1.050 150 E CB 0.848 30.667 29.700 0.198 0.000 1.068 150 E HN 0.180 nan 8.360 nan 0.000 0.496 151 F N 0.033 120.002 119.950 0.033 0.000 2.598 151 F HA 0.728 5.263 4.527 0.013 0.000 0.327 151 F C -0.277 175.516 175.800 -0.012 0.000 1.057 151 F CA -0.860 57.149 58.000 0.015 0.000 0.957 151 F CB 1.265 40.290 39.000 0.042 0.000 1.278 151 F HN -0.260 nan 8.300 nan 0.000 0.484 152 T N 0.364 114.902 114.554 -0.026 0.000 2.907 152 T HA 0.784 5.139 4.350 0.008 0.000 0.290 152 T C -0.598 174.061 174.700 -0.069 0.000 1.066 152 T CA -0.792 61.193 62.100 -0.191 0.000 1.012 152 T CB 1.960 70.712 68.868 -0.194 0.000 1.184 152 T HN 0.975 nan 8.240 nan 0.000 0.522 153 I N -1.389 119.049 120.570 -0.220 0.000 2.693 153 I HA 0.703 4.878 4.170 0.008 0.000 0.303 153 I C -1.068 174.775 176.117 -0.457 0.000 1.025 153 I CA -1.569 59.583 61.300 -0.248 0.000 1.086 153 I CB 1.829 39.724 38.000 -0.175 0.000 1.268 153 I HN 0.465 nan 8.210 nan 0.000 0.440 154 I N 4.022 124.288 120.570 -0.508 0.000 2.668 154 I HA 0.395 4.570 4.170 0.008 0.000 0.276 154 I C -2.576 173.396 176.117 -0.241 0.000 1.139 154 I CA -1.879 59.105 61.300 -0.526 0.000 1.133 154 I CB 0.342 37.698 38.000 -1.073 0.000 1.327 154 I HN 0.337 nan 8.210 nan 0.000 0.520 155 P HA 0.229 nan 4.420 nan 0.000 0.276 155 P C -0.372 177.019 177.300 0.152 0.000 1.235 155 P CA -0.072 63.026 63.100 -0.002 0.000 0.772 155 P CB 1.298 32.961 31.700 -0.060 0.000 0.871 156 V N 4.903 124.895 119.914 0.130 0.000 2.488 156 V HA 0.176 4.301 4.120 0.008 0.000 0.293 156 V C -0.065 176.108 176.094 0.132 0.000 1.027 156 V CA -0.788 61.614 62.300 0.169 0.000 0.862 156 V CB 1.655 33.617 31.823 0.231 0.000 1.008 156 V HN 0.366 nan 8.190 nan 0.000 0.428 157 L N 6.378 127.681 121.223 0.134 0.000 2.361 157 L HA 0.418 4.762 4.340 0.008 0.000 0.278 157 L C -0.118 176.775 176.870 0.038 0.000 1.113 157 L CA 0.629 55.516 54.840 0.078 0.000 0.849 157 L CB 1.169 43.276 42.059 0.080 0.000 1.155 157 L HN 0.489 nan 8.230 nan 0.000 0.452 158 V N 6.399 126.306 119.914 -0.011 0.000 2.328 158 V HA 0.563 4.688 4.120 0.008 0.000 0.278 158 V C 0.937 176.977 176.094 -0.090 0.000 1.021 158 V CA -0.249 62.010 62.300 -0.068 0.000 0.838 158 V CB 0.598 32.401 31.823 -0.033 0.000 0.999 158 V HN 0.925 nan 8.190 nan 0.000 0.447 159 G N 3.226 111.948 108.800 -0.131 0.000 2.489 159 G HA2 0.472 4.437 3.960 0.008 0.000 0.271 159 G HA3 0.472 4.437 3.960 0.008 0.000 0.271 159 G C 0.348 175.080 174.900 -0.279 0.000 1.427 159 G CA -0.081 44.930 45.100 -0.148 0.000 1.057 159 G HN 1.030 nan 8.290 nan 0.000 0.532 160 A N 0.021 122.658 122.820 -0.305 0.000 2.990 160 A HA 0.498 4.823 4.320 0.008 0.000 0.282 160 A C 0.449 177.689 177.584 -0.574 0.000 1.688 160 A CA -0.315 51.397 52.037 -0.541 0.000 1.391 160 A CB -0.848 18.026 19.000 -0.211 0.000 1.112 160 A HN 0.421 nan 8.150 nan 0.000 0.588 161 L N 2.222 122.957 121.223 -0.813 0.000 2.416 161 L HA 0.168 4.513 4.340 0.008 0.000 0.272 161 L C 1.237 178.032 176.870 -0.126 0.000 1.161 161 L CA -0.322 54.336 54.840 -0.303 0.000 0.845 161 L CB 0.846 42.842 42.059 -0.105 0.000 1.119 161 L HN 0.780 nan 8.230 nan 0.000 0.464 162 S N 1.266 116.954 115.700 -0.021 0.000 2.600 162 S HA 0.077 4.552 4.470 0.008 0.000 0.265 162 S C 0.834 175.481 174.600 0.077 0.000 1.325 162 S CA -0.644 57.578 58.200 0.036 0.000 1.002 162 S CB 1.095 64.306 63.200 0.018 0.000 0.921 162 S HN 0.668 nan 8.310 nan 0.000 0.554 163 E N 1.008 121.253 120.200 0.075 0.000 2.085 163 E HA -0.120 4.235 4.350 0.008 0.000 0.194 163 E C 2.228 178.867 176.600 0.064 0.000 0.994 163 E CA 1.454 57.901 56.400 0.079 0.000 0.801 163 E CB -0.316 29.417 29.700 0.054 0.000 0.743 163 E HN 0.651 nan 8.360 nan 0.000 0.453 164 S N 0.580 116.303 115.700 0.038 0.000 2.365 164 S HA -0.184 4.290 4.470 0.008 0.000 0.225 164 S C 1.763 176.378 174.600 0.024 0.000 1.039 164 S CA 1.150 59.361 58.200 0.018 0.000 1.033 164 S CB -0.088 63.111 63.200 -0.002 0.000 0.887 164 S HN 0.170 nan 8.310 nan 0.000 0.447 165 K N 1.029 121.460 120.400 0.052 0.000 2.103 165 K HA -0.005 4.320 4.320 0.008 0.000 0.204 165 K C 2.035 178.771 176.600 0.227 0.000 1.052 165 K CA 0.800 57.153 56.287 0.109 0.000 0.945 165 K CB -0.318 32.279 32.500 0.161 0.000 0.722 165 K HN 0.518 nan 8.250 nan 0.000 0.443 166 E N 1.155 121.468 120.200 0.188 0.000 2.058 166 E HA -0.223 4.131 4.350 0.008 0.000 0.194 166 E C 2.185 178.888 176.600 0.171 0.000 0.997 166 E CA 1.251 57.776 56.400 0.207 0.000 0.801 166 E CB -0.061 29.749 29.700 0.183 0.000 0.746 166 E HN 0.370 nan 8.360 nan 0.000 0.450 167 Q N 0.531 120.393 119.800 0.103 0.000 2.084 167 Q HA -0.180 4.164 4.340 0.008 0.000 0.202 167 Q C 2.022 178.038 176.000 0.026 0.000 0.978 167 Q CA 1.291 57.128 55.803 0.057 0.000 0.844 167 Q CB -0.010 28.745 28.738 0.028 0.000 0.898 167 Q HN 0.307 nan 8.270 nan 0.000 0.426 168 E N -0.167 120.023 120.200 -0.016 0.000 2.072 168 E HA -0.122 4.233 4.350 0.008 0.000 0.190 168 E C 1.572 178.063 176.600 -0.181 0.000 0.982 168 E CA 0.749 57.064 56.400 -0.141 0.000 0.803 168 E CB -0.008 29.538 29.700 -0.256 0.000 0.755 168 E HN 0.277 nan 8.360 nan 0.000 0.453 169 F N 0.243 120.166 119.950 -0.046 0.000 2.259 169 F HA -0.034 4.498 4.527 0.008 0.000 0.298 169 F C 2.304 178.157 175.800 0.087 0.000 1.088 169 F CA 0.863 58.843 58.000 -0.032 0.000 1.358 169 F CB -0.134 38.897 39.000 0.051 0.000 1.040 169 F HN 0.088 nan 8.300 nan 0.000 0.505 170 G N -0.151 108.803 108.800 0.255 0.000 2.394 170 G HA2 -0.266 3.699 3.960 0.008 0.000 0.214 170 G HA3 -0.266 3.699 3.960 0.008 0.000 0.214 170 G C 1.595 176.555 174.900 0.099 0.000 1.176 170 G CA 0.791 46.005 45.100 0.190 0.000 0.786 170 G HN 0.274 nan 8.290 nan 0.000 0.533 171 K N -0.116 120.304 120.400 0.033 0.000 2.044 171 K HA -0.104 4.221 4.320 0.008 0.000 0.210 171 K C 2.403 178.987 176.600 -0.027 0.000 1.049 171 K CA 1.510 57.787 56.287 -0.016 0.000 0.927 171 K CB -0.349 32.124 32.500 -0.046 0.000 0.713 171 K HN 0.227 nan 8.250 nan 0.000 0.443 172 L N 0.423 121.608 121.223 -0.063 0.000 2.042 172 L HA -0.118 4.227 4.340 0.008 0.000 0.210 172 L C 1.901 178.787 176.870 0.026 0.000 1.076 172 L CA 1.741 56.525 54.840 -0.092 0.000 0.749 172 L CB -0.465 41.456 42.059 -0.230 0.000 0.893 172 L HN 0.177 nan 8.230 nan 0.000 0.432 173 F N -0.362 119.717 119.950 0.214 0.000 2.558 173 F HA -0.050 4.483 4.527 0.009 0.000 0.298 173 F C 2.735 178.526 175.800 -0.016 0.000 1.119 173 F CA 0.831 58.968 58.000 0.229 0.000 1.451 173 F CB -1.105 37.984 39.000 0.148 0.000 1.091 173 F HN 0.307 nan 8.300 nan 0.000 0.563 174 S N 1.177 116.920 115.700 0.072 0.000 2.374 174 S HA -0.324 4.151 4.470 0.008 0.000 0.227 174 S C 2.097 176.659 174.600 -0.064 0.000 1.037 174 S CA 1.574 59.743 58.200 -0.050 0.000 1.024 174 S CB -0.880 62.291 63.200 -0.048 0.000 0.861 174 S HN 0.612 nan 8.310 nan 0.000 0.456 175 K N 0.566 120.910 120.400 -0.093 0.000 2.103 175 K HA -0.182 4.143 4.320 0.008 0.000 0.207 175 K C 1.809 178.317 176.600 -0.153 0.000 1.048 175 K CA 1.714 57.891 56.287 -0.182 0.000 0.930 175 K CB -0.658 31.645 32.500 -0.328 0.000 0.716 175 K HN 0.559 nan 8.250 nan 0.000 0.444 176 Y N 0.386 120.746 120.300 0.099 0.000 2.365 176 Y HA -0.019 4.535 4.550 0.007 0.000 0.293 176 Y C 2.166 178.140 175.900 0.123 0.000 1.119 176 Y CA 0.205 58.398 58.100 0.155 0.000 1.203 176 Y CB 0.025 38.580 38.460 0.159 0.000 1.026 176 Y HN 0.028 nan 8.280 nan 0.000 0.549 177 L N 0.116 121.372 121.223 0.054 0.000 2.217 177 L HA -0.014 4.331 4.340 0.008 0.000 0.211 177 L C 2.212 179.073 176.870 -0.016 0.000 1.107 177 L CA 1.494 56.265 54.840 -0.116 0.000 0.783 177 L CB -0.613 41.180 42.059 -0.443 0.000 0.919 177 L HN 0.118 nan 8.230 nan 0.000 0.442 178 A N -1.614 121.200 122.820 -0.010 0.000 2.168 178 A HA -0.077 4.248 4.320 0.008 0.000 0.215 178 A C 0.892 178.493 177.584 0.029 0.000 1.152 178 A CA 0.432 52.464 52.037 -0.007 0.000 0.716 178 A CB -0.640 18.345 19.000 -0.026 0.000 0.794 178 A HN 0.436 nan 8.150 nan 0.000 0.465 179 D N 0.136 120.584 120.400 0.081 0.000 2.295 179 D HA 0.192 4.837 4.640 0.008 0.000 0.248 179 D C -1.649 174.713 176.300 0.102 0.000 1.154 179 D CA -1.998 52.065 54.000 0.105 0.000 0.857 179 D CB 1.463 42.368 40.800 0.176 0.000 1.117 179 D HN 0.078 nan 8.370 nan 0.000 0.468 180 P HA -0.057 nan 4.420 nan 0.000 0.226 180 P C 0.758 178.094 177.300 0.061 0.000 1.153 180 P CA 0.409 63.538 63.100 0.049 0.000 0.777 180 P CB 0.400 32.117 31.700 0.028 0.000 0.794 181 S N -0.959 114.791 115.700 0.084 0.000 2.562 181 S HA 0.041 4.516 4.470 0.008 0.000 0.221 181 S C 0.879 175.556 174.600 0.128 0.000 0.975 181 S CA 0.096 58.348 58.200 0.086 0.000 0.918 181 S CB -0.507 62.747 63.200 0.090 0.000 0.772 181 S HN 0.232 nan 8.310 nan 0.000 0.531 182 N N 1.429 120.236 118.700 0.180 0.000 2.492 182 N HA 0.606 5.351 4.740 0.008 0.000 0.289 182 N C -0.955 174.686 175.510 0.219 0.000 1.133 182 N CA -0.488 52.720 53.050 0.263 0.000 0.961 182 N CB 1.435 40.167 38.487 0.408 0.000 1.186 182 N HN 0.111 nan 8.380 nan 0.000 0.493 183 L N 1.030 122.383 121.223 0.217 0.000 2.436 183 L HA 0.569 4.914 4.340 0.008 0.000 0.268 183 L C -1.755 175.196 176.870 0.135 0.000 0.974 183 L CA -0.489 54.450 54.840 0.165 0.000 0.826 183 L CB 1.166 43.263 42.059 0.063 0.000 1.291 183 L HN 0.395 nan 8.230 nan 0.000 0.406 184 F N 4.783 124.736 119.950 0.005 0.000 2.361 184 F HA 0.522 5.053 4.527 0.006 0.000 0.364 184 F C -0.016 175.751 175.800 -0.055 0.000 1.120 184 F CA -0.671 57.313 58.000 -0.026 0.000 1.102 184 F CB 1.724 40.647 39.000 -0.128 0.000 1.183 184 F HN 0.151 nan 8.300 nan 0.000 0.476 185 V N 5.500 125.418 119.914 0.005 0.000 2.406 185 V HA 0.277 4.402 4.120 0.008 0.000 0.272 185 V C -0.191 175.857 176.094 -0.077 0.000 1.043 185 V CA -0.627 61.621 62.300 -0.087 0.000 0.915 185 V CB 1.289 33.028 31.823 -0.140 0.000 0.988 185 V HN 0.395 nan 8.190 nan 0.000 0.466 186 V N 4.558 124.440 119.914 -0.053 0.000 2.357 186 V HA 0.356 4.481 4.120 0.008 0.000 0.284 186 V C 0.304 176.414 176.094 0.027 0.000 1.018 186 V CA -0.147 62.158 62.300 0.008 0.000 0.841 186 V CB 1.811 33.662 31.823 0.047 0.000 0.991 186 V HN 0.857 nan 8.190 nan 0.000 0.437 187 S N 4.114 119.860 115.700 0.076 0.000 2.438 187 S HA 0.716 5.191 4.470 0.008 0.000 0.293 187 S C -0.343 174.492 174.600 0.391 0.000 1.141 187 S CA -0.149 58.227 58.200 0.293 0.000 1.080 187 S CB 0.860 64.305 63.200 0.408 0.000 0.978 187 S HN 0.838 nan 8.310 nan 0.000 0.479 188 S N 3.429 119.385 115.700 0.427 0.000 2.542 188 S HA 0.396 4.871 4.470 0.008 0.000 0.276 188 S C -2.079 172.649 174.600 0.213 0.000 1.148 188 S CA -0.770 57.617 58.200 0.311 0.000 0.886 188 S CB 1.064 64.359 63.200 0.159 0.000 1.109 188 S HN 0.753 nan 8.310 nan 0.000 0.458 189 D N 1.669 122.119 120.400 0.084 0.000 2.332 189 D HA 0.594 5.239 4.640 0.008 0.000 0.252 189 D C -0.112 176.284 176.300 0.160 0.000 1.050 189 D CA -0.159 53.951 54.000 0.183 0.000 0.970 189 D CB 0.577 41.445 40.800 0.113 0.000 1.141 189 D HN 0.281 nan 8.370 nan 0.000 0.485 190 F N -0.211 119.757 119.950 0.030 0.000 2.433 190 F HA 0.214 4.746 4.527 0.009 0.000 0.288 190 F C 0.986 176.791 175.800 0.008 0.000 0.996 190 F CA -0.991 57.039 58.000 0.050 0.000 1.104 190 F CB 0.016 39.059 39.000 0.072 0.000 1.946 190 F HN 0.198 nan 8.300 nan 0.000 0.583 191 C N 2.714 122.149 119.300 0.225 0.000 2.334 191 C HA -0.037 4.428 4.460 0.008 0.000 0.395 191 C C 0.059 175.033 174.990 -0.027 0.000 1.507 191 C CA -0.026 59.086 59.018 0.158 0.000 1.494 191 C CB -2.014 25.903 27.740 0.295 0.000 2.509 191 C HN 0.445 nan 8.230 nan 0.000 0.599 192 H N 4.715 123.666 119.070 -0.198 0.000 2.641 192 H HA 0.245 4.806 4.556 0.008 0.000 0.295 192 H C -0.535 174.760 175.328 -0.055 0.000 1.070 192 H CA -0.160 55.565 56.048 -0.539 0.000 1.257 192 H CB 0.623 29.590 29.762 -1.326 0.000 1.393 192 H HN 0.848 nan 8.280 nan 0.000 0.464 193 W N 3.285 124.714 121.300 0.216 0.000 2.529 193 W HA 0.475 5.140 4.660 0.008 0.000 0.321 193 W C -0.346 176.510 176.519 0.561 0.000 1.047 193 W CA 0.125 57.739 57.345 0.448 0.000 1.216 193 W CB 1.695 31.336 29.460 0.301 0.000 1.357 193 W HN 0.848 nan 8.180 nan 0.000 0.489 194 G N 3.304 112.078 108.800 -0.044 0.000 2.321 194 G HA2 -0.153 3.812 3.960 0.008 0.000 0.339 194 G HA3 -0.153 3.812 3.960 0.008 0.000 0.339 194 G C -0.138 174.673 174.900 -0.149 0.000 1.518 194 G CA -0.346 44.701 45.100 -0.088 0.000 0.994 194 G HN 0.604 nan 8.290 nan 0.000 0.668 195 Q N -0.197 119.511 119.800 -0.153 0.000 2.112 195 Q HA -0.234 4.111 4.340 0.008 0.000 0.206 195 Q C 2.664 178.600 176.000 -0.106 0.000 0.987 195 Q CA 2.605 58.343 55.803 -0.108 0.000 0.858 195 Q CB -0.107 28.592 28.738 -0.065 0.000 0.905 195 Q HN 0.653 nan 8.270 nan 0.000 0.420 196 R N -1.177 119.200 120.500 -0.205 0.000 2.193 196 R HA -0.108 4.237 4.340 0.008 0.000 0.229 196 R C 1.038 177.147 176.300 -0.317 0.000 1.110 196 R CA 1.707 57.613 56.100 -0.323 0.000 0.988 196 R CB -0.390 29.609 30.300 -0.502 0.000 0.871 196 R HN 0.243 nan 8.270 nan 0.000 0.458 197 F N 0.277 120.254 119.950 0.045 0.000 2.678 197 F HA 0.402 4.934 4.527 0.009 0.000 0.305 197 F C 0.170 176.002 175.800 0.053 0.000 1.090 197 F CA -0.884 57.157 58.000 0.068 0.000 1.272 197 F CB 0.346 39.427 39.000 0.134 0.000 1.060 197 F HN -0.200 nan 8.300 nan 0.000 0.576 198 R N 0.230 120.817 120.500 0.145 0.000 3.405 198 R HA -0.266 4.078 4.340 0.008 0.000 0.258 198 R C -1.296 175.097 176.300 0.154 0.000 1.030 198 R CA 0.409 56.560 56.100 0.085 0.000 0.691 198 R CB -2.160 28.181 30.300 0.068 0.000 1.093 198 R HN 0.395 nan 8.270 nan 0.000 0.448 199 Y N -1.094 119.174 120.300 -0.053 0.000 2.322 199 Y HA 0.321 4.876 4.550 0.008 0.000 0.324 199 Y C -0.254 175.384 175.900 -0.437 0.000 1.027 199 Y CA -0.964 57.078 58.100 -0.096 0.000 1.179 199 Y CB 1.949 40.419 38.460 0.016 0.000 1.136 199 Y HN 0.018 nan 8.280 nan 0.000 0.449 200 S N 5.293 120.543 115.700 -0.749 0.000 3.021 200 S HA 0.059 4.534 4.470 0.008 0.000 0.252 200 S C -0.963 173.645 174.600 0.012 0.000 0.996 200 S CA -0.401 57.355 58.200 -0.739 0.000 1.084 200 S CB -0.455 62.518 63.200 -0.378 0.000 1.021 200 S HN 0.590 nan 8.310 nan 0.000 0.566 201 Y N 2.685 122.767 120.300 -0.364 0.000 2.810 201 Y HA 0.205 4.759 4.550 0.008 0.000 0.332 201 Y C -0.720 175.498 175.900 0.529 0.000 1.243 201 Y CA 0.485 58.605 58.100 0.033 0.000 1.537 201 Y CB 0.144 38.536 38.460 -0.113 0.000 1.265 201 Y HN 0.355 nan 8.280 nan 0.000 0.572 202 Y N 6.587 126.651 120.300 -0.394 0.000 2.330 202 Y HA 0.260 4.815 4.550 0.008 0.000 0.324 202 Y C -1.710 173.934 175.900 -0.427 0.000 1.093 202 Y CA -1.942 56.017 58.100 -0.235 0.000 1.103 202 Y CB 0.840 39.407 38.460 0.177 0.000 1.183 202 Y HN 0.684 nan 8.280 nan 0.000 0.433 203 D N 4.768 124.743 120.400 -0.709 0.000 2.412 203 D HA 0.200 4.845 4.640 0.008 0.000 0.224 203 D C 0.439 176.271 176.300 -0.780 0.000 1.093 203 D CA -0.000 53.647 54.000 -0.587 0.000 0.850 203 D CB 1.026 41.699 40.800 -0.212 0.000 1.046 203 D HN 0.814 nan 8.370 nan 0.000 0.507 204 E N 1.154 120.831 120.200 -0.871 0.000 2.333 204 E HA -0.141 4.214 4.350 0.008 0.000 0.198 204 E C 1.618 178.016 176.600 -0.336 0.000 1.007 204 E CA 0.803 56.774 56.400 -0.716 0.000 0.845 204 E CB 0.208 29.670 29.700 -0.396 0.000 0.766 204 E HN 0.534 nan 8.360 nan 0.000 0.507 205 S N 0.329 115.867 115.700 -0.270 0.000 2.515 205 S HA -0.069 4.406 4.470 0.008 0.000 0.231 205 S C 1.716 176.199 174.600 -0.196 0.000 0.987 205 S CA 0.400 58.489 58.200 -0.184 0.000 0.936 205 S CB 0.150 63.263 63.200 -0.144 0.000 0.766 205 S HN 0.109 nan 8.310 nan 0.000 0.528 206 Q N 0.933 120.594 119.800 -0.232 0.000 2.398 206 Q HA 0.367 4.712 4.340 0.008 0.000 0.204 206 Q C 1.448 177.340 176.000 -0.180 0.000 0.932 206 Q CA 0.833 56.504 55.803 -0.221 0.000 0.916 206 Q CB 0.221 28.833 28.738 -0.211 0.000 1.024 206 Q HN 0.708 nan 8.270 nan 0.000 0.504 207 G N 0.709 109.420 108.800 -0.149 0.000 2.456 207 G HA2 -0.162 3.803 3.960 0.008 0.000 0.204 207 G HA3 -0.162 3.803 3.960 0.008 0.000 0.204 207 G C -0.893 173.954 174.900 -0.088 0.000 1.193 207 G CA -0.667 44.355 45.100 -0.130 0.000 1.220 207 G HN 0.116 nan 8.290 nan 0.000 0.565 208 E N 0.462 120.509 120.200 -0.255 0.000 2.422 208 E HA 0.309 4.664 4.350 0.008 0.000 0.260 208 E C 1.775 178.144 176.600 -0.385 0.000 1.108 208 E CA 0.059 56.251 56.400 -0.347 0.000 0.943 208 E CB 0.978 30.358 29.700 -0.534 0.000 0.961 208 E HN 0.435 nan 8.360 nan 0.000 0.443 209 I N 0.746 120.990 120.570 -0.544 0.000 2.113 209 I HA -0.400 3.775 4.170 0.008 0.000 0.242 209 I C 2.457 178.282 176.117 -0.488 0.000 1.064 209 I CA 1.944 62.811 61.300 -0.722 0.000 1.320 209 I CB -0.650 36.625 38.000 -1.208 0.000 1.028 209 I HN 0.636 nan 8.210 nan 0.000 0.406 210 Y N 1.055 121.132 120.300 -0.372 0.000 2.207 210 Y HA -0.207 4.347 4.550 0.008 0.000 0.287 210 Y C 2.502 178.345 175.900 -0.096 0.000 1.156 210 Y CA 1.092 59.059 58.100 -0.223 0.000 1.182 210 Y CB -0.952 37.413 38.460 -0.159 0.000 0.979 210 Y HN -0.061 nan 8.280 nan 0.000 0.521 211 R N 0.140 120.288 120.500 -0.586 0.000 2.115 211 R HA -0.095 4.249 4.340 0.008 0.000 0.226 211 R C 2.724 178.953 176.300 -0.119 0.000 1.100 211 R CA 1.111 57.012 56.100 -0.332 0.000 0.980 211 R CB -0.384 29.637 30.300 -0.465 0.000 0.875 211 R HN 0.455 nan 8.270 nan 0.000 0.445 212 S N 0.632 116.272 115.700 -0.100 0.000 2.383 212 S HA -0.062 4.413 4.470 0.008 0.000 0.227 212 S C 1.884 176.552 174.600 0.115 0.000 1.026 212 S CA 0.860 59.083 58.200 0.038 0.000 0.981 212 S CB -0.063 63.203 63.200 0.109 0.000 0.818 212 S HN 0.195 nan 8.310 nan 0.000 0.472 213 I N 1.346 121.936 120.570 0.034 0.000 2.179 213 I HA -0.164 4.011 4.170 0.008 0.000 0.242 213 I C 2.672 178.883 176.117 0.157 0.000 1.088 213 I CA 1.737 63.110 61.300 0.122 0.000 1.357 213 I CB -0.427 37.605 38.000 0.054 0.000 1.051 213 I HN 0.465 nan 8.210 nan 0.000 0.409 214 E N 0.514 120.784 120.200 0.118 0.000 2.058 214 E HA -0.345 4.010 4.350 0.008 0.000 0.194 214 E C 2.216 178.748 176.600 -0.113 0.000 0.997 214 E CA 1.773 58.170 56.400 -0.005 0.000 0.801 214 E CB -0.121 29.583 29.700 0.007 0.000 0.746 214 E HN 0.530 nan 8.360 nan 0.000 0.450 215 H N 0.536 119.549 119.070 -0.095 0.000 2.352 215 H HA -0.098 4.463 4.556 0.008 0.000 0.299 215 H C 2.138 177.437 175.328 -0.050 0.000 1.097 215 H CA 1.794 57.788 56.048 -0.089 0.000 1.311 215 H CB -0.309 29.418 29.762 -0.059 0.000 1.377 215 H HN 0.190 nan 8.280 nan 0.000 0.504 216 L N 0.076 121.275 121.223 -0.040 0.000 1.989 216 L HA -0.211 4.134 4.340 0.008 0.000 0.211 216 L C 1.715 178.603 176.870 0.031 0.000 1.071 216 L CA 2.145 56.964 54.840 -0.035 0.000 0.749 216 L CB -0.421 41.749 42.059 0.184 0.000 0.890 216 L HN 0.413 nan 8.230 nan 0.000 0.431 217 D N -0.197 120.244 120.400 0.068 0.000 2.117 217 D HA -0.110 4.535 4.640 0.008 0.000 0.197 217 D C 1.188 177.375 176.300 -0.187 0.000 0.987 217 D CA 0.941 54.998 54.000 0.096 0.000 0.829 217 D CB 0.041 40.928 40.800 0.145 0.000 0.961 217 D HN 0.219 nan 8.370 nan 0.000 0.460 223 I N 2.717 123.235 120.570 -0.086 0.000 2.163 223 I HA -0.167 4.008 4.170 0.008 0.000 0.243 223 I C 2.047 178.125 176.117 -0.065 0.000 1.085 223 I CA 1.561 62.831 61.300 -0.049 0.000 1.347 223 I CB -0.358 37.624 38.000 -0.031 0.000 1.044 223 I HN 0.272 nan 8.210 nan 0.000 0.408 224 I N 0.594 121.092 120.570 -0.120 0.000 2.163 224 I HA -0.305 3.870 4.170 0.008 0.000 0.243 224 I C 2.424 178.428 176.117 -0.190 0.000 1.085 224 I CA 1.605 62.749 61.300 -0.261 0.000 1.347 224 I CB -0.457 37.363 38.000 -0.300 0.000 1.044 224 I HN 0.235 nan 8.210 nan 0.000 0.408 225 E N 0.332 120.528 120.200 -0.007 0.000 2.209 225 E HA -0.275 4.080 4.350 0.008 0.000 0.196 225 E C 2.059 178.681 176.600 0.038 0.000 0.993 225 E CA 0.966 57.416 56.400 0.085 0.000 0.819 225 E CB -0.115 29.684 29.700 0.164 0.000 0.745 225 E HN 0.586 nan 8.360 nan 0.000 0.477 226 Q N -0.035 119.767 119.800 0.003 0.000 2.488 226 Q HA 0.033 4.378 4.340 0.008 0.000 0.211 226 Q C 0.283 176.276 176.000 -0.013 0.000 0.967 226 Q CA 0.185 55.989 55.803 0.002 0.000 0.926 226 Q CB 0.078 28.816 28.738 0.001 0.000 0.992 226 Q HN 0.246 nan 8.270 nan 0.000 0.506 227 L N 1.366 122.560 121.223 -0.048 0.000 3.608 227 L HA -0.205 4.140 4.340 0.008 0.000 0.422 227 L C -0.536 176.307 176.870 -0.046 0.000 1.260 227 L CA 0.029 54.829 54.840 -0.065 0.000 0.889 227 L CB -1.391 40.650 42.059 -0.031 0.000 1.821 227 L HN 0.184 nan 8.230 nan 0.000 0.884 228 D N 0.527 120.906 120.400 -0.036 0.000 2.438 228 D HA 0.298 4.943 4.640 0.008 0.000 0.257 228 D C -1.013 175.318 176.300 0.050 0.000 1.148 228 D CA -1.846 52.160 54.000 0.009 0.000 0.902 228 D CB 1.355 42.169 40.800 0.024 0.000 1.062 228 D HN -0.013 nan 8.370 nan 0.000 0.518 229 P HA -0.137 nan 4.420 nan 0.000 0.216 229 P C 1.588 178.969 177.300 0.135 0.000 1.153 229 P CA 0.472 63.631 63.100 0.100 0.000 0.848 229 P CB 0.669 32.404 31.700 0.058 0.000 0.787 230 V N 0.719 120.684 119.914 0.085 0.000 2.358 230 V HA -0.174 3.951 4.120 0.008 0.000 0.246 230 V C 3.001 179.142 176.094 0.078 0.000 1.047 230 V CA 2.410 64.750 62.300 0.067 0.000 1.035 230 V CB -1.486 30.362 31.823 0.041 0.000 0.658 230 V HN 0.281 nan 8.190 nan 0.000 0.452 231 S N -0.633 115.123 115.700 0.093 0.000 2.428 231 S HA -0.160 4.315 4.470 0.008 0.000 0.230 231 S C 1.920 176.617 174.600 0.162 0.000 1.014 231 S CA 1.214 59.475 58.200 0.101 0.000 0.957 231 S CB -0.426 62.821 63.200 0.079 0.000 0.784 231 S HN 0.532 nan 8.310 nan 0.000 0.499 232 F N 2.141 122.110 119.950 0.032 0.000 2.163 232 F HA 0.103 4.636 4.527 0.010 0.000 0.297 232 F C 2.702 178.569 175.800 0.111 0.000 1.094 232 F CA 1.470 59.509 58.000 0.065 0.000 1.290 232 F CB -0.970 38.035 39.000 0.007 0.000 1.017 232 F HN 0.336 nan 8.300 nan 0.000 0.483 233 S N 0.378 116.105 115.700 0.044 0.000 2.368 233 S HA -0.212 4.262 4.470 0.008 0.000 0.225 233 S C 1.989 176.526 174.600 -0.105 0.000 1.030 233 S CA 1.770 59.931 58.200 -0.066 0.000 0.999 233 S CB -0.541 62.672 63.200 0.021 0.000 0.844 233 S HN 0.486 nan 8.310 nan 0.000 0.459 234 N N 0.332 119.011 118.700 -0.035 0.000 2.120 234 N HA -0.110 4.635 4.740 0.008 0.000 0.188 234 N C 1.484 176.952 175.510 -0.072 0.000 1.024 234 N CA 1.547 54.567 53.050 -0.050 0.000 0.852 234 N CB -0.908 37.578 38.487 -0.002 0.000 1.003 234 N HN 0.667 nan 8.380 nan 0.000 0.424 235 Y N 1.698 121.911 120.300 -0.144 0.000 2.114 235 Y HA -0.148 4.407 4.550 0.009 0.000 0.282 235 Y C 2.121 177.897 175.900 -0.205 0.000 1.165 235 Y CA 1.479 59.519 58.100 -0.101 0.000 1.148 235 Y CB -0.529 37.866 38.460 -0.108 0.000 0.972 235 Y HN -0.010 nan 8.280 nan 0.000 0.504 236 L N 0.035 120.970 121.223 -0.479 0.000 2.056 236 L HA -0.207 4.137 4.340 0.008 0.000 0.207 236 L C 2.455 178.937 176.870 -0.647 0.000 1.078 236 L CA 1.700 56.170 54.840 -0.617 0.000 0.749 236 L CB -0.512 41.226 42.059 -0.536 0.000 0.901 236 L HN 0.124 nan 8.230 nan 0.000 0.433 237 K N -0.030 120.069 120.400 -0.503 0.000 2.211 237 K HA -0.203 4.122 4.320 0.008 0.000 0.203 237 K C 2.124 178.323 176.600 -0.669 0.000 1.050 237 K CA 1.107 57.069 56.287 -0.543 0.000 0.945 237 K CB 0.014 32.358 32.500 -0.261 0.000 0.732 237 K HN 0.173 nan 8.250 nan 0.000 0.451 238 K N -0.412 119.644 120.400 -0.574 0.000 2.098 238 K HA -0.067 4.258 4.320 0.008 0.000 0.203 238 K C 1.021 177.183 176.600 -0.729 0.000 1.051 238 K CA 1.117 57.027 56.287 -0.628 0.000 0.957 238 K CB 0.235 32.308 32.500 -0.711 0.000 0.738 238 K HN 0.079 nan 8.250 nan 0.000 0.447 239 Y N -1.298 118.702 120.300 -0.499 0.000 2.467 239 Y HA 0.185 4.741 4.550 0.008 0.000 0.259 239 Y C -0.230 175.535 175.900 -0.224 0.000 1.084 239 Y CA -0.014 57.821 58.100 -0.442 0.000 1.275 239 Y CB 0.441 38.514 38.460 -0.646 0.000 1.208 239 Y HN 0.152 nan 8.280 nan 0.000 0.511 240 H N 0.106 119.057 119.070 -0.198 0.000 2.776 240 H HA -0.248 4.313 4.556 0.008 0.000 0.300 240 H C 0.360 175.475 175.328 -0.355 0.000 1.161 240 H CA 0.664 56.592 56.048 -0.200 0.000 1.147 240 H CB -1.701 28.026 29.762 -0.059 0.000 1.366 240 H HN 0.398 nan 8.280 nan 0.000 0.397 241 N N 1.085 119.575 118.700 -0.350 0.000 2.293 241 N HA -0.037 4.708 4.740 0.008 0.000 0.253 241 N C 0.452 175.679 175.510 -0.472 0.000 1.248 241 N CA 0.824 53.611 53.050 -0.438 0.000 0.845 241 N CB 0.554 38.907 38.487 -0.224 0.000 1.073 241 N HN 0.391 nan 8.380 nan 0.000 0.464 242 T N 2.373 116.587 114.554 -0.567 0.000 3.843 242 T HA 0.255 4.610 4.350 0.008 0.000 0.227 242 T C 0.541 175.132 174.700 -0.182 0.000 1.043 242 T CA -0.330 61.534 62.100 -0.394 0.000 1.012 242 T CB -0.930 67.677 68.868 -0.435 0.000 1.279 242 T HN 0.329 nan 8.240 nan 0.000 0.730 243 I N 2.237 122.685 120.570 -0.203 0.000 2.322 243 I HA 0.114 4.288 4.170 0.008 0.000 0.292 243 I C 1.879 177.900 176.117 -0.161 0.000 1.060 243 I CA -1.008 60.156 61.300 -0.227 0.000 1.309 243 I CB 0.640 38.443 38.000 -0.328 0.000 1.415 243 I HN 0.656 nan 8.210 nan 0.000 0.492 244 C N 2.253 121.522 119.300 -0.052 0.000 2.464 244 C HA 0.098 4.563 4.460 0.008 0.000 0.278 244 C C 1.901 176.900 174.990 0.014 0.000 1.375 244 C CA 0.398 59.414 59.018 -0.003 0.000 1.761 244 C CB -1.395 26.460 27.740 0.191 0.000 1.944 244 C HN 0.838 nan 8.230 nan 0.000 0.509 245 G N 1.296 110.128 108.800 0.052 0.000 3.518 245 G HA2 0.201 4.166 3.960 0.008 0.000 0.273 245 G HA3 0.201 4.166 3.960 0.008 0.000 0.273 245 G C 1.596 176.502 174.900 0.010 0.000 1.199 245 G CA 0.085 45.220 45.100 0.059 0.000 0.899 245 G HN 0.803 nan 8.290 nan 0.000 0.533 246 R N -0.566 119.898 120.500 -0.060 0.000 2.117 246 R HA -0.156 4.188 4.340 0.008 0.000 0.243 246 R C 1.552 177.836 176.300 -0.027 0.000 1.143 246 R CA 1.382 57.470 56.100 -0.021 0.000 0.968 246 R CB -0.694 29.488 30.300 -0.196 0.000 0.863 246 R HN 0.364 nan 8.270 nan 0.000 0.444 247 H N 0.954 120.062 119.070 0.064 0.000 2.333 247 H HA 0.071 4.632 4.556 0.008 0.000 0.302 247 H C -0.608 174.747 175.328 0.046 0.000 1.075 247 H CA 0.900 56.979 56.048 0.051 0.000 1.348 247 H CB -1.290 28.474 29.762 0.003 0.000 1.393 247 H HN 0.229 nan 8.280 nan 0.000 0.509 248 P HA -0.139 nan 4.420 nan 0.000 0.216 248 P C 1.820 179.148 177.300 0.048 0.000 1.153 248 P CA 1.198 64.345 63.100 0.079 0.000 0.858 248 P CB -0.189 31.550 31.700 0.065 0.000 0.789 249 I N -0.874 119.711 120.570 0.026 0.000 2.179 249 I HA -0.191 3.984 4.170 0.008 0.000 0.242 249 I C 2.563 178.628 176.117 -0.087 0.000 1.088 249 I CA 1.878 63.128 61.300 -0.083 0.000 1.357 249 I CB -1.324 36.567 38.000 -0.183 0.000 1.051 249 I HN 0.011 nan 8.210 nan 0.000 0.409 250 G N 0.487 109.326 108.800 0.066 0.000 2.440 250 G HA2 -0.212 3.753 3.960 0.008 0.000 0.218 250 G HA3 -0.212 3.753 3.960 0.008 0.000 0.218 250 G C 1.719 176.672 174.900 0.088 0.000 1.154 250 G CA 0.990 46.164 45.100 0.122 0.000 0.767 250 G HN 0.251 nan 8.290 nan 0.000 0.552 251 V N 0.585 120.564 119.914 0.109 0.000 2.343 251 V HA -0.145 3.980 4.120 0.008 0.000 0.247 251 V C 2.692 178.822 176.094 0.059 0.000 1.051 251 V CA 1.714 64.098 62.300 0.140 0.000 1.036 251 V CB -0.437 31.506 31.823 0.201 0.000 0.654 251 V HN 0.369 nan 8.190 nan 0.000 0.451 252 L N -0.342 120.871 121.223 -0.017 0.000 2.017 252 L HA -0.138 4.207 4.340 0.008 0.000 0.208 252 L C 2.185 178.986 176.870 -0.114 0.000 1.073 252 L CA 1.884 56.662 54.840 -0.103 0.000 0.745 252 L CB -0.523 41.465 42.059 -0.117 0.000 0.894 252 L HN 0.211 nan 8.230 nan 0.000 0.432 253 L N -0.422 120.731 121.223 -0.116 0.000 2.083 253 L HA -0.201 4.144 4.340 0.008 0.000 0.209 253 L C 2.316 179.155 176.870 -0.052 0.000 1.083 253 L CA 1.128 55.902 54.840 -0.111 0.000 0.752 253 L CB -0.781 41.200 42.059 -0.130 0.000 0.899 253 L HN 0.399 nan 8.230 nan 0.000 0.433 254 N N 0.100 118.792 118.700 -0.012 0.000 2.216 254 N HA -0.094 4.651 4.740 0.008 0.000 0.183 254 N C 1.932 177.436 175.510 -0.010 0.000 1.017 254 N CA 1.328 54.382 53.050 0.008 0.000 0.861 254 N CB -0.041 38.473 38.487 0.045 0.000 0.986 254 N HN 0.299 nan 8.380 nan 0.000 0.428 255 A N 1.610 124.416 122.820 -0.024 0.000 1.883 255 A HA -0.099 4.226 4.320 0.008 0.000 0.217 255 A C 2.309 179.840 177.584 -0.089 0.000 1.186 255 A CA 0.962 52.960 52.037 -0.065 0.000 0.624 255 A CB -0.658 18.255 19.000 -0.145 0.000 0.822 255 A HN 0.171 nan 8.150 nan 0.000 0.444 256 I N -0.989 119.524 120.570 -0.095 0.000 2.142 256 I HA -0.237 3.938 4.170 0.008 0.000 0.240 256 I C 2.661 178.746 176.117 -0.054 0.000 1.078 256 I CA 1.790 63.041 61.300 -0.081 0.000 1.343 256 I CB -0.758 37.194 38.000 -0.080 0.000 1.046 256 I HN 0.244 nan 8.210 nan 0.000 0.405 257 T N -0.064 114.465 114.554 -0.042 0.000 2.685 257 T HA -0.301 4.054 4.350 0.008 0.000 0.268 257 T C 1.790 176.475 174.700 -0.026 0.000 1.034 257 T CA 2.153 64.237 62.100 -0.027 0.000 1.149 257 T CB -0.246 68.612 68.868 -0.016 0.000 0.860 257 T HN 0.346 nan 8.240 nan 0.000 0.449 258 E N 0.547 120.729 120.200 -0.030 0.000 2.072 258 E HA -0.018 4.336 4.350 0.008 0.000 0.191 258 E C 2.067 178.646 176.600 -0.034 0.000 0.985 258 E CA 0.978 57.360 56.400 -0.030 0.000 0.801 258 E CB -0.400 29.281 29.700 -0.032 0.000 0.750 258 E HN 0.482 nan 8.360 nan 0.000 0.452 259 L N 0.144 121.341 121.223 -0.042 0.000 2.093 259 L HA -0.134 4.211 4.340 0.008 0.000 0.208 259 L C 2.682 179.534 176.870 -0.030 0.000 1.085 259 L CA 1.180 55.995 54.840 -0.041 0.000 0.755 259 L CB -0.474 41.553 42.059 -0.054 0.000 0.904 259 L HN 0.238 nan 8.230 nan 0.000 0.435 260 Q N 0.276 120.060 119.800 -0.027 0.000 2.084 260 Q HA -0.265 4.079 4.340 0.008 0.000 0.202 260 Q C 2.214 178.206 176.000 -0.014 0.000 0.978 260 Q CA 1.563 57.355 55.803 -0.017 0.000 0.844 260 Q CB -0.097 28.633 28.738 -0.014 0.000 0.898 260 Q HN 0.357 nan 8.270 nan 0.000 0.426 261 K N 0.717 121.108 120.400 -0.016 0.000 2.089 261 K HA -0.205 4.120 4.320 0.008 0.000 0.210 261 K C 1.189 177.780 176.600 -0.014 0.000 1.048 261 K CA 1.633 57.911 56.287 -0.014 0.000 0.926 261 K CB 0.045 32.535 32.500 -0.017 0.000 0.714 261 K HN 0.153 nan 8.250 nan 0.000 0.448 262 N N 0.064 118.753 118.700 -0.017 0.000 2.461 262 N HA 0.074 4.818 4.740 0.008 0.000 0.188 262 N C 0.462 175.965 175.510 -0.012 0.000 1.134 262 N CA 0.985 54.025 53.050 -0.016 0.000 0.878 262 N CB 0.767 39.241 38.487 -0.021 0.000 0.972 262 N HN 0.464 nan 8.380 nan 0.000 0.456 268 F N 1.526 121.434 119.950 -0.070 0.000 2.507 268 F HA 0.769 5.305 4.527 0.015 0.000 0.325 268 F C -0.529 175.190 175.800 -0.135 0.000 1.116 268 F CA -0.039 57.874 58.000 -0.144 0.000 0.930 268 F CB 2.079 40.962 39.000 -0.194 0.000 1.146 268 F HN 0.776 nan 8.300 nan 0.000 0.447 269 S N 5.351 120.846 115.700 -0.342 0.000 2.557 269 S HA 0.509 4.984 4.470 0.008 0.000 0.291 269 S C -1.136 173.299 174.600 -0.274 0.000 1.116 269 S CA -0.456 57.666 58.200 -0.130 0.000 0.992 269 S CB 1.103 64.235 63.200 -0.113 0.000 1.028 269 S HN 0.456 nan 8.310 nan 0.000 0.484 270 F N 2.184 122.177 119.950 0.073 0.000 2.396 270 F HA 0.371 4.905 4.527 0.010 0.000 0.343 270 F C 1.126 176.908 175.800 -0.030 0.000 1.104 270 F CA -0.349 57.679 58.000 0.047 0.000 1.161 270 F CB 0.665 39.692 39.000 0.045 0.000 1.146 270 F HN 0.488 nan 8.300 nan 0.000 0.522 271 L N 1.817 123.111 121.223 0.117 0.000 2.672 271 L HA 0.275 4.620 4.340 0.008 0.000 0.236 271 L C -0.268 176.555 176.870 -0.079 0.000 1.092 271 L CA -0.014 54.844 54.840 0.030 0.000 0.887 271 L CB 0.205 42.286 42.059 0.038 0.000 1.168 271 L HN 0.592 nan 8.230 nan 0.000 0.502 272 N N -0.613 118.044 118.700 -0.070 0.000 2.446 272 N HA 0.302 5.046 4.740 0.008 0.000 0.272 272 N C -1.831 173.678 175.510 -0.001 0.000 1.127 272 N CA -0.484 52.439 53.050 -0.212 0.000 0.896 272 N CB 1.657 39.715 38.487 -0.715 0.000 1.658 272 N HN -0.004 nan 8.380 nan 0.000 0.483 273 Y N 2.193 122.412 120.300 -0.134 0.000 2.442 273 Y HA 0.821 5.375 4.550 0.007 0.000 0.344 273 Y C -1.400 174.462 175.900 -0.063 0.000 0.976 273 Y CA -0.454 57.576 58.100 -0.117 0.000 1.040 273 Y CB 1.582 39.946 38.460 -0.159 0.000 1.228 273 Y HN 0.763 nan 8.280 nan 0.000 0.451 274 A N 4.767 127.177 122.820 -0.684 0.000 2.594 274 A HA 0.744 5.069 4.320 0.008 0.000 0.291 274 A C -1.872 175.353 177.584 -0.599 0.000 1.105 274 A CA -0.946 50.833 52.037 -0.430 0.000 0.694 274 A CB 2.097 21.047 19.000 -0.084 0.000 1.291 274 A HN 0.732 nan 8.150 nan 0.000 0.410 275 Q N 0.192 119.798 119.800 -0.323 0.000 2.347 275 Q HA 0.395 4.740 4.340 0.008 0.000 0.271 275 Q C 0.692 176.624 176.000 -0.113 0.000 1.064 275 Q CA -0.107 55.519 55.803 -0.296 0.000 0.800 275 Q CB 2.120 30.747 28.738 -0.186 0.000 1.304 275 Q HN 0.951 nan 8.270 nan 0.000 0.438 276 S N 0.489 116.122 115.700 -0.112 0.000 2.399 276 S HA -0.084 4.391 4.470 0.008 0.000 0.231 276 S C 0.846 175.479 174.600 0.055 0.000 1.022 276 S CA 1.060 59.315 58.200 0.092 0.000 0.983 276 S CB -0.038 63.196 63.200 0.056 0.000 0.803 276 S HN 0.647 nan 8.310 nan 0.000 0.480 277 S N -0.664 115.028 115.700 -0.013 0.000 2.643 277 S HA 0.470 4.945 4.470 0.008 0.000 0.270 277 S C -1.845 172.704 174.600 -0.085 0.000 1.166 277 S CA -1.142 57.040 58.200 -0.031 0.000 0.815 277 S CB 1.108 64.310 63.200 0.002 0.000 1.139 277 S HN 0.266 nan 8.310 nan 0.000 0.472 278 Q N 0.621 120.332 119.800 -0.148 0.000 2.430 278 Q HA 0.393 4.738 4.340 0.008 0.000 0.245 278 Q C -0.895 175.030 176.000 -0.124 0.000 1.021 278 Q CA -0.576 55.078 55.803 -0.247 0.000 0.867 278 Q CB 0.808 29.152 28.738 -0.657 0.000 1.210 278 Q HN 0.669 nan 8.270 nan 0.000 0.487 279 C N 2.567 121.821 119.300 -0.076 0.000 2.638 279 C HA 0.036 4.501 4.460 0.008 0.000 0.410 279 C C 1.546 176.438 174.990 -0.163 0.000 1.404 279 C CA 0.147 59.073 59.018 -0.153 0.000 1.651 279 C CB -0.625 26.899 27.740 -0.360 0.000 2.495 279 C HN 0.885 nan 8.230 nan 0.000 0.606 280 R N 1.479 121.883 120.500 -0.159 0.000 2.369 280 R HA 0.143 4.487 4.340 0.008 0.000 0.210 280 R C 0.032 176.144 176.300 -0.313 0.000 0.881 280 R CA 0.209 56.202 56.100 -0.179 0.000 1.031 280 R CB 0.254 30.517 30.300 -0.061 0.000 1.184 280 R HN 0.736 nan 8.270 nan 0.000 0.581 281 N N -1.341 117.205 118.700 -0.256 0.000 2.381 281 N HA 0.139 4.884 4.740 0.008 0.000 0.294 281 N C -0.514 174.912 175.510 -0.139 0.000 1.216 281 N CA -0.769 52.143 53.050 -0.229 0.000 0.803 281 N CB 1.173 39.636 38.487 -0.040 0.000 1.372 281 N HN 0.000 nan 8.380 nan 0.000 0.500 282 W N 0.431 121.796 121.300 0.108 0.000 2.421 282 W HA -0.114 4.551 4.660 0.009 0.000 0.270 282 W C 1.991 178.613 176.519 0.172 0.000 1.233 282 W CA 0.247 57.710 57.345 0.197 0.000 1.226 282 W CB 0.109 29.630 29.460 0.101 0.000 1.121 282 W HN 0.547 nan 8.180 nan 0.000 0.579 283 Q N -0.063 119.915 119.800 0.297 0.000 2.403 283 Q HA 0.041 4.385 4.340 0.008 0.000 0.203 283 Q C -0.368 175.740 176.000 0.179 0.000 0.932 283 Q CA 0.662 56.581 55.803 0.194 0.000 0.945 283 Q CB -0.370 28.445 28.738 0.128 0.000 1.045 283 Q HN 0.151 nan 8.270 nan 0.000 0.511 284 D N 2.567 123.103 120.400 0.227 0.000 2.344 284 D HA 0.281 4.926 4.640 0.008 0.000 0.244 284 D C -0.101 176.406 176.300 0.345 0.000 1.134 284 D CA 0.164 54.289 54.000 0.209 0.000 0.930 284 D CB 1.330 42.195 40.800 0.108 0.000 1.175 284 D HN 0.231 nan 8.370 nan 0.000 0.437 285 S N -1.095 114.769 115.700 0.274 0.000 2.546 285 S HA 0.763 5.238 4.470 0.008 0.000 0.274 285 S C -0.775 174.006 174.600 0.301 0.000 1.121 285 S CA -0.803 57.623 58.200 0.377 0.000 0.887 285 S CB 1.742 65.088 63.200 0.244 0.000 1.094 285 S HN 0.471 nan 8.310 nan 0.000 0.474 286 S N 0.277 116.200 115.700 0.371 0.000 2.596 286 S HA 0.804 5.279 4.470 0.008 0.000 0.270 286 S C -1.398 173.231 174.600 0.047 0.000 1.155 286 S CA -0.823 57.472 58.200 0.158 0.000 0.827 286 S CB 1.116 64.346 63.200 0.050 0.000 1.130 286 S HN 1.105 nan 8.310 nan 0.000 0.467 287 V N 1.758 121.538 119.914 -0.223 0.000 2.540 287 V HA 0.677 4.802 4.120 0.008 0.000 0.302 287 V C -0.130 175.467 176.094 -0.828 0.000 1.035 287 V CA -0.576 61.370 62.300 -0.591 0.000 0.873 287 V CB 1.754 33.168 31.823 -0.681 0.000 0.992 287 V HN 0.995 nan 8.190 nan 0.000 0.428 288 S N 3.256 118.542 115.700 -0.691 0.000 2.565 288 S HA 0.811 5.286 4.470 0.008 0.000 0.290 288 S C -1.265 172.935 174.600 -0.667 0.000 1.150 288 S CA -0.442 57.352 58.200 -0.676 0.000 1.058 288 S CB 1.005 64.064 63.200 -0.234 0.000 1.032 288 S HN 0.548 nan 8.310 nan 0.000 0.510 289 Y N 0.127 120.291 120.300 -0.228 0.000 2.425 289 Y HA 0.707 5.262 4.550 0.008 0.000 0.344 289 Y C 0.001 175.796 175.900 -0.175 0.000 0.969 289 Y CA -1.140 56.903 58.100 -0.097 0.000 1.052 289 Y CB 1.590 39.996 38.460 -0.091 0.000 1.215 289 Y HN 0.789 nan 8.280 nan 0.000 0.451 290 A N 1.510 124.397 122.820 0.112 0.000 2.422 290 A HA 0.944 5.269 4.320 0.008 0.000 0.302 290 A C -1.380 176.368 177.584 0.273 0.000 1.041 290 A CA -0.595 51.464 52.037 0.037 0.000 0.708 290 A CB 1.066 19.771 19.000 -0.492 0.000 1.257 290 A HN 0.975 nan 8.150 nan 0.000 0.414 291 A N 1.124 124.110 122.820 0.276 0.000 2.331 291 A HA 0.928 5.253 4.320 0.008 0.000 0.320 291 A C 0.162 177.863 177.584 0.195 0.000 1.138 291 A CA 0.059 52.227 52.037 0.218 0.000 0.790 291 A CB 1.267 20.336 19.000 0.115 0.000 1.206 291 A HN 2.174 nan 8.150 nan 0.000 0.470 292 G N -0.436 108.348 108.800 -0.028 0.000 2.708 292 G HA2 0.843 4.807 3.960 0.008 0.000 0.289 292 G HA3 0.843 4.807 3.960 0.008 0.000 0.289 292 G C -1.048 173.437 174.900 -0.691 0.000 1.416 292 G CA 0.035 44.867 45.100 -0.447 0.000 0.829 292 G HN 1.790 nan 8.290 nan 0.000 0.480 293 A N -0.544 121.562 122.820 -1.190 0.000 2.486 293 A HA 0.712 5.036 4.320 0.008 0.000 0.300 293 A C -1.516 175.353 177.584 -1.191 0.000 1.048 293 A CA -0.573 50.902 52.037 -0.935 0.000 0.696 293 A CB 1.943 20.658 19.000 -0.476 0.000 1.278 293 A HN 1.380 nan 8.150 nan 0.000 0.405 294 L N 1.797 122.623 121.223 -0.662 0.000 2.276 294 L HA 0.693 5.038 4.340 0.008 0.000 0.286 294 L C -0.287 176.435 176.870 -0.247 0.000 1.061 294 L CA 0.627 55.290 54.840 -0.296 0.000 0.807 294 L CB 1.389 43.437 42.059 -0.019 0.000 1.177 294 L HN 0.665 nan 8.230 nan 0.000 0.429 295 T N 4.368 118.766 114.554 -0.260 0.000 2.812 295 T HA 0.497 4.851 4.350 0.008 0.000 0.282 295 T C -0.446 173.934 174.700 -0.532 0.000 0.990 295 T CA -0.475 61.438 62.100 -0.311 0.000 0.960 295 T CB 1.533 70.259 68.868 -0.237 0.000 0.948 295 T HN 0.313 nan 8.240 nan 0.000 0.438 296 V N 4.215 123.890 119.914 -0.398 0.000 2.649 296 V HA 0.368 4.493 4.120 0.008 0.000 0.292 296 V C -0.097 175.741 176.094 -0.426 0.000 1.055 296 V CA -0.295 61.788 62.300 -0.361 0.000 1.023 296 V CB 0.495 32.224 31.823 -0.156 0.000 0.992 296 V HN 0.898 nan 8.190 nan 0.000 0.480 297 H N 0.000 119.059 119.070 -0.018 0.000 2.539 297 H HA 0.000 4.557 4.556 0.002 0.000 0.296 297 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 297 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496