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 3bd0_1_C DATA FIRST_RESID 5 DATA SEQUENCE VVCREASHAG SWYTASGPQL NAQLEGWLSQ VQSTKRPARA IIAPHAGYTY DATA SEQUENCE CGSCAAHAYK QVDPSITRRI FILGPSHHVP LSRCALSSVD IYRTPLYDLR DATA SEQUENCE IDQKIYGELW KTGMFERMSL QTDEDEHSIE MHLPYTAKAM ESHKDEFTII DATA SEQUENCE PVLVGALSES KEQEFGKLFS KYLADPSNLF VVSSDFCHWG QRFRYSYYDE DATA SEQUENCE SQGEIYRSIE HLDKMGMSII EQLDPVSFSN YLKKYHNTIC GRHPIGVLLN DATA SEQUENCE AITELQKNGM NMSFSFLNYA 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 0.000 176.084 176.094 -0.017 0.000 1.182 5 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 5 V CB 0.000 31.811 31.823 -0.020 0.000 1.184 6 V N -0.991 118.913 119.914 -0.016 0.000 3.307 6 V HA 0.317 4.429 4.120 -0.014 0.000 0.253 6 V C 0.555 176.645 176.094 -0.006 0.000 1.149 6 V CA 0.621 62.912 62.300 -0.014 0.000 1.112 6 V CB 0.462 32.274 31.823 -0.018 0.000 0.777 6 V HN 0.760 nan 8.190 nan 0.000 0.464 7 C N 1.734 121.028 119.300 -0.010 0.000 2.382 7 C HA 0.618 5.070 4.460 -0.014 0.000 0.327 7 C C 0.326 175.296 174.990 -0.035 0.000 1.250 7 C CA -0.885 58.129 59.018 -0.007 0.000 1.707 7 C CB 0.950 28.684 27.740 -0.009 0.000 2.272 7 C HN 0.636 nan 8.230 nan 0.000 0.506 8 R N 2.730 123.194 120.500 -0.060 0.000 2.216 8 R HA 0.218 4.549 4.340 -0.014 0.000 0.332 8 R C -0.026 176.181 176.300 -0.154 0.000 1.056 8 R CA -0.124 55.872 56.100 -0.173 0.000 0.901 8 R CB 0.427 30.457 30.300 -0.451 0.000 1.039 8 R HN 0.684 nan 8.270 nan 0.000 0.456 9 E N 2.643 122.769 120.200 -0.123 0.000 2.404 9 E HA 0.028 4.369 4.350 -0.014 0.000 0.261 9 E C -0.269 176.268 176.600 -0.105 0.000 1.074 9 E CA 0.047 56.391 56.400 -0.093 0.000 0.917 9 E CB 1.004 30.653 29.700 -0.085 0.000 0.965 9 E HN 0.690 nan 8.360 nan 0.000 0.433 10 A N 2.118 124.906 122.820 -0.053 0.000 3.026 10 A HA 0.052 4.363 4.320 -0.014 0.000 0.272 10 A C 1.249 178.791 177.584 -0.070 0.000 1.782 10 A CA 0.128 52.161 52.037 -0.006 0.000 1.451 10 A CB -0.874 18.175 19.000 0.082 0.000 1.081 10 A HN 0.484 nan 8.150 nan 0.000 0.611 11 S N 0.106 115.718 115.700 -0.148 0.000 2.507 11 S HA -0.106 4.356 4.470 -0.014 0.000 0.235 11 S C 1.049 175.378 174.600 -0.451 0.000 0.988 11 S CA 1.125 59.150 58.200 -0.292 0.000 0.944 11 S CB -0.414 62.571 63.200 -0.358 0.000 0.762 11 S HN 0.781 nan 8.310 nan 0.000 0.526 12 H N 0.682 119.658 119.070 -0.157 0.000 2.755 12 H HA 0.511 5.058 4.556 -0.015 0.000 0.273 12 H C 0.896 175.958 175.328 -0.444 0.000 1.055 12 H CA 0.130 56.054 56.048 -0.206 0.000 1.191 12 H CB 0.057 29.619 29.762 -0.333 0.000 1.536 12 H HN 0.489 nan 8.280 nan 0.000 0.529 13 A N 0.679 123.219 122.820 -0.465 0.000 2.511 13 A HA 0.403 4.714 4.320 -0.014 0.000 0.242 13 A C 1.531 178.900 177.584 -0.358 0.000 1.069 13 A CA 1.026 52.643 52.037 -0.701 0.000 0.763 13 A CB -0.131 18.721 19.000 -0.246 0.000 1.001 13 A HN 0.574 nan 8.150 nan 0.000 0.498 14 G N 0.841 109.448 108.800 -0.323 0.000 2.490 14 G HA2 -0.296 3.655 3.960 -0.014 0.000 0.214 14 G HA3 -0.296 3.655 3.960 -0.014 0.000 0.214 14 G C 1.646 176.480 174.900 -0.110 0.000 1.151 14 G CA 1.147 46.158 45.100 -0.150 0.000 0.684 14 G HN 2.058 nan 8.290 nan 0.000 0.518 15 S N -0.680 114.974 115.700 -0.077 0.000 2.370 15 S HA 0.146 4.608 4.470 -0.014 0.000 0.214 15 S C 1.851 176.431 174.600 -0.033 0.000 1.033 15 S CA 1.538 59.729 58.200 -0.014 0.000 0.941 15 S CB -0.428 62.819 63.200 0.078 0.000 0.886 15 S HN 0.577 nan 8.310 nan 0.000 0.521 16 W N 2.428 123.628 121.300 -0.167 0.000 2.518 16 W HA 0.295 4.947 4.660 -0.013 0.000 0.273 16 W C 0.756 177.229 176.519 -0.077 0.000 1.247 16 W CA 0.108 57.397 57.345 -0.093 0.000 1.288 16 W CB -0.276 29.154 29.460 -0.050 0.000 1.107 16 W HN 0.570 nan 8.180 nan 0.000 0.586 17 Y N -4.426 115.903 120.300 0.048 0.000 2.670 17 Y HA 0.595 5.136 4.550 -0.014 0.000 0.334 17 Y C 0.005 175.902 175.900 -0.004 0.000 1.185 17 Y CA -2.220 55.835 58.100 -0.075 0.000 1.053 17 Y CB 0.127 38.342 38.460 -0.407 0.000 1.298 17 Y HN -0.398 nan 8.280 nan 0.000 0.459 18 T N 1.204 115.898 114.554 0.233 0.000 2.902 18 T HA 0.356 4.698 4.350 -0.014 0.000 0.301 18 T C 1.119 175.894 174.700 0.124 0.000 1.012 18 T CA 0.309 62.484 62.100 0.125 0.000 1.151 18 T CB 1.290 70.228 68.868 0.117 0.000 0.946 18 T HN 0.913 nan 8.240 nan 0.000 0.542 19 A N 2.888 125.721 122.820 0.023 0.000 2.016 19 A HA 0.141 4.452 4.320 -0.014 0.000 0.217 19 A C 1.676 179.287 177.584 0.044 0.000 1.162 19 A CA 0.366 52.411 52.037 0.015 0.000 0.662 19 A CB -0.170 18.812 19.000 -0.030 0.000 0.812 19 A HN 0.725 nan 8.150 nan 0.000 0.450 20 S N 0.334 116.056 115.700 0.036 0.000 2.429 20 S HA 0.373 4.834 4.470 -0.014 0.000 0.292 20 S C 1.415 176.036 174.600 0.036 0.000 1.183 20 S CA 0.053 58.269 58.200 0.027 0.000 1.088 20 S CB 0.575 63.783 63.200 0.012 0.000 1.018 20 S HN 0.509 nan 8.310 nan 0.000 0.511 21 G N 6.724 115.545 108.800 0.036 0.000 2.514 21 G HA2 -0.153 3.798 3.960 -0.014 0.000 0.217 21 G HA3 -0.153 3.798 3.960 -0.014 0.000 0.217 21 G C -0.963 173.947 174.900 0.017 0.000 1.198 21 G CA 0.913 46.034 45.100 0.035 0.000 0.780 21 G HN 0.650 nan 8.290 nan 0.000 0.565 22 P HA -0.129 nan 4.420 nan 0.000 0.216 22 P C 1.942 179.229 177.300 -0.021 0.000 1.154 22 P CA 1.560 64.658 63.100 -0.003 0.000 0.865 22 P CB -0.076 31.622 31.700 -0.004 0.000 0.789 23 Q N -1.397 118.393 119.800 -0.017 0.000 2.083 23 Q HA -0.115 4.216 4.340 -0.014 0.000 0.198 23 Q C 2.125 178.095 176.000 -0.049 0.000 0.969 23 Q CA 0.872 56.654 55.803 -0.035 0.000 0.838 23 Q CB -0.780 27.945 28.738 -0.022 0.000 0.900 23 Q HN 0.143 nan 8.270 nan 0.000 0.436 24 L N 1.245 122.462 121.223 -0.009 0.000 2.046 24 L HA -0.198 4.133 4.340 -0.014 0.000 0.208 24 L C 1.852 178.684 176.870 -0.063 0.000 1.077 24 L CA 1.969 56.811 54.840 0.003 0.000 0.747 24 L CB -0.589 41.512 42.059 0.069 0.000 0.896 24 L HN 0.170 nan 8.230 nan 0.000 0.432 25 N N -0.443 118.226 118.700 -0.052 0.000 2.166 25 N HA -0.175 4.557 4.740 -0.014 0.000 0.186 25 N C 1.785 177.235 175.510 -0.099 0.000 1.019 25 N CA 1.526 54.538 53.050 -0.064 0.000 0.856 25 N CB -0.198 38.275 38.487 -0.025 0.000 0.993 25 N HN 0.495 nan 8.380 nan 0.000 0.426 26 A N 0.010 122.764 122.820 -0.110 0.000 1.898 26 A HA -0.144 4.167 4.320 -0.014 0.000 0.216 26 A C 2.157 179.587 177.584 -0.257 0.000 1.181 26 A CA 1.279 53.228 52.037 -0.146 0.000 0.620 26 A CB -0.678 18.249 19.000 -0.122 0.000 0.819 26 A HN 0.461 nan 8.150 nan 0.000 0.442 27 Q N -0.433 119.163 119.800 -0.339 0.000 2.020 27 Q HA -0.121 4.211 4.340 -0.014 0.000 0.202 27 Q C 2.089 177.633 176.000 -0.760 0.000 0.982 27 Q CA 1.675 57.064 55.803 -0.691 0.000 0.838 27 Q CB -0.324 28.010 28.738 -0.673 0.000 0.899 27 Q HN 0.694 nan 8.270 nan 0.000 0.423 28 L N 0.244 121.247 121.223 -0.367 0.000 2.079 28 L HA -0.230 4.102 4.340 -0.014 0.000 0.210 28 L C 2.360 179.190 176.870 -0.066 0.000 1.081 28 L CA 1.150 55.894 54.840 -0.160 0.000 0.752 28 L CB -0.378 41.516 42.059 -0.275 0.000 0.896 28 L HN 0.264 nan 8.230 nan 0.000 0.433 29 E N 0.462 120.588 120.200 -0.123 0.000 2.058 29 E HA -0.183 4.159 4.350 -0.014 0.000 0.194 29 E C 2.169 178.719 176.600 -0.083 0.000 0.997 29 E CA 1.549 57.903 56.400 -0.076 0.000 0.801 29 E CB -0.341 29.305 29.700 -0.090 0.000 0.746 29 E HN 0.377 nan 8.360 nan 0.000 0.450 30 G N 0.103 108.785 108.800 -0.197 0.000 2.446 30 G HA2 -0.249 3.703 3.960 -0.014 0.000 0.217 30 G HA3 -0.249 3.703 3.960 -0.014 0.000 0.217 30 G C 1.117 175.967 174.900 -0.084 0.000 1.168 30 G CA 0.896 45.871 45.100 -0.207 0.000 0.771 30 G HN 0.269 nan 8.290 nan 0.000 0.551 31 W N 0.626 121.916 121.300 -0.017 0.000 2.358 31 W HA 0.099 4.750 4.660 -0.014 0.000 0.303 31 W C 2.520 179.027 176.519 -0.021 0.000 1.208 31 W CA 0.328 57.670 57.345 -0.004 0.000 1.274 31 W CB -1.149 28.330 29.460 0.032 0.000 1.138 31 W HN 0.166 nan 8.180 nan 0.000 0.515 32 L N 0.791 122.137 121.223 0.205 0.000 2.156 32 L HA -0.186 4.145 4.340 -0.014 0.000 0.208 32 L C 2.709 179.604 176.870 0.042 0.000 1.095 32 L CA 1.689 56.599 54.840 0.116 0.000 0.770 32 L CB -0.861 41.271 42.059 0.122 0.000 0.914 32 L HN -0.049 nan 8.230 nan 0.000 0.439 33 S N -0.992 114.728 115.700 0.033 0.000 2.447 33 S HA -0.206 4.255 4.470 -0.014 0.000 0.233 33 S C 1.740 176.345 174.600 0.008 0.000 1.006 33 S CA 0.758 58.964 58.200 0.011 0.000 0.957 33 S CB -0.207 62.992 63.200 -0.002 0.000 0.773 33 S HN 0.501 nan 8.310 nan 0.000 0.507 34 Q N 0.363 120.172 119.800 0.016 0.000 2.451 34 Q HA 0.267 4.598 4.340 -0.014 0.000 0.206 34 Q C -0.394 175.585 176.000 -0.035 0.000 0.947 34 Q CA 0.148 55.960 55.803 0.015 0.000 0.937 34 Q CB 0.430 29.205 28.738 0.062 0.000 1.025 34 Q HN 0.414 nan 8.270 nan 0.000 0.511 35 V N 1.091 120.947 119.914 -0.096 0.000 2.483 35 V HA 0.199 4.310 4.120 -0.014 0.000 0.295 35 V C -0.246 175.815 176.094 -0.055 0.000 1.035 35 V CA -0.706 61.496 62.300 -0.164 0.000 0.896 35 V CB 1.738 33.354 31.823 -0.344 0.000 0.986 35 V HN 0.114 nan 8.190 nan 0.000 0.447 36 Q N 1.771 121.561 119.800 -0.016 0.000 2.256 36 Q HA 0.395 4.727 4.340 -0.014 0.000 0.257 36 Q C -0.421 175.578 176.000 -0.001 0.000 0.936 36 Q CA -0.497 55.306 55.803 0.000 0.000 0.903 36 Q CB 1.646 30.393 28.738 0.016 0.000 1.263 36 Q HN 0.847 nan 8.270 nan 0.000 0.440 37 S N 1.965 117.661 115.700 -0.007 0.000 2.498 37 S HA 0.037 4.498 4.470 -0.014 0.000 0.281 37 S C 0.874 175.466 174.600 -0.014 0.000 1.265 37 S CA 0.198 58.389 58.200 -0.015 0.000 1.071 37 S CB 0.692 63.883 63.200 -0.015 0.000 0.894 37 S HN 0.851 nan 8.310 nan 0.000 0.491 38 T N -0.705 113.835 114.554 -0.024 0.000 2.992 38 T HA 0.232 4.574 4.350 -0.014 0.000 0.255 38 T C 0.693 175.365 174.700 -0.046 0.000 0.938 38 T CA -0.412 61.673 62.100 -0.024 0.000 0.895 38 T CB 0.130 68.990 68.868 -0.013 0.000 1.221 38 T HN 0.400 nan 8.240 nan 0.000 0.512 39 K N 1.283 121.639 120.400 -0.072 0.000 2.564 39 K HA 0.344 4.655 4.320 -0.014 0.000 0.205 39 K C -0.019 176.509 176.600 -0.120 0.000 1.053 39 K CA -0.312 55.910 56.287 -0.109 0.000 1.072 39 K CB 1.128 33.533 32.500 -0.159 0.000 0.822 39 K HN 0.355 nan 8.250 nan 0.000 0.497 40 R N 2.348 122.795 120.500 -0.089 0.000 2.623 40 R HA 0.076 4.407 4.340 -0.014 0.000 0.271 40 R C -2.146 174.098 176.300 -0.092 0.000 1.043 40 R CA -1.026 55.023 56.100 -0.085 0.000 1.083 40 R CB -0.159 30.107 30.300 -0.058 0.000 0.974 40 R HN -0.053 nan 8.270 nan 0.000 0.436 41 P HA 0.193 nan 4.420 nan 0.000 0.291 41 P C -0.979 176.256 177.300 -0.109 0.000 1.378 41 P CA -0.586 62.459 63.100 -0.090 0.000 0.853 41 P CB 1.391 33.048 31.700 -0.072 0.000 1.002 42 A N 3.474 126.220 122.820 -0.123 0.000 2.580 42 A HA -0.057 4.255 4.320 -0.014 0.000 0.244 42 A C 1.484 179.011 177.584 -0.095 0.000 1.045 42 A CA 0.209 52.160 52.037 -0.143 0.000 0.761 42 A CB 0.023 18.919 19.000 -0.174 0.000 0.962 42 A HN 0.505 nan 8.150 nan 0.000 0.512 43 R N 1.521 121.971 120.500 -0.083 0.000 2.156 43 R HA 0.387 4.719 4.340 -0.014 0.000 0.207 43 R C 0.507 176.827 176.300 0.034 0.000 1.040 43 R CA 1.505 57.595 56.100 -0.016 0.000 1.013 43 R CB 0.091 30.376 30.300 -0.025 0.000 0.931 43 R HN 0.988 nan 8.270 nan 0.000 0.465 44 A N 0.206 123.020 122.820 -0.010 0.000 2.556 44 A HA 0.662 4.974 4.320 -0.014 0.000 0.294 44 A C -1.098 176.461 177.584 -0.042 0.000 1.091 44 A CA -0.862 51.196 52.037 0.034 0.000 0.704 44 A CB 1.102 20.143 19.000 0.069 0.000 1.300 44 A HN 0.281 nan 8.150 nan 0.000 0.406 45 I N -1.503 119.035 120.570 -0.055 0.000 2.828 45 I HA 0.763 4.924 4.170 -0.014 0.000 0.302 45 I C -1.300 174.817 176.117 0.001 0.000 1.101 45 I CA -0.996 60.237 61.300 -0.110 0.000 1.031 45 I CB 2.081 39.883 38.000 -0.331 0.000 1.231 45 I HN 0.487 nan 8.210 nan 0.000 0.427 46 I N 3.889 124.531 120.570 0.119 0.000 2.404 46 I HA 0.803 4.964 4.170 -0.014 0.000 0.293 46 I C -0.112 176.119 176.117 0.190 0.000 0.992 46 I CA -0.414 60.990 61.300 0.174 0.000 1.149 46 I CB 1.841 40.012 38.000 0.286 0.000 1.315 46 I HN 0.881 nan 8.210 nan 0.000 0.446 47 A N 8.155 131.094 122.820 0.199 0.000 2.574 47 A HA 0.807 5.118 4.320 -0.014 0.000 0.297 47 A C -2.869 174.993 177.584 0.462 0.000 1.062 47 A CA -1.434 50.775 52.037 0.285 0.000 0.686 47 A CB 1.699 20.814 19.000 0.191 0.000 1.285 47 A HN 0.351 nan 8.150 nan 0.000 0.403 48 P HA 0.141 nan 4.420 nan 0.000 0.270 48 P C -0.338 177.142 177.300 0.300 0.000 1.223 48 P CA 0.404 63.687 63.100 0.304 0.000 0.785 48 P CB 0.210 32.007 31.700 0.161 0.000 0.923 49 H N -1.008 118.224 119.070 0.270 0.000 2.767 49 H HA 0.510 5.057 4.556 -0.015 0.000 0.260 49 H C 0.084 175.619 175.328 0.345 0.000 1.172 49 H CA -0.644 55.498 56.048 0.156 0.000 1.048 49 H CB -0.024 29.758 29.762 0.034 0.000 1.697 49 H HN 0.349 nan 8.280 nan 0.000 0.606 50 A N 1.303 124.345 122.820 0.370 0.000 2.366 50 A HA 0.450 4.761 4.320 -0.014 0.000 0.250 50 A C 1.095 178.970 177.584 0.485 0.000 1.099 50 A CA 0.222 52.553 52.037 0.489 0.000 0.794 50 A CB -0.275 18.906 19.000 0.300 0.000 1.056 50 A HN 0.537 nan 8.150 nan 0.000 0.499 51 G N -1.430 107.651 108.800 0.468 0.000 2.432 51 G HA2 0.248 4.199 3.960 -0.014 0.000 0.239 51 G HA3 0.248 4.199 3.960 -0.014 0.000 0.239 51 G C 0.441 175.494 174.900 0.255 0.000 1.291 51 G CA -0.052 45.247 45.100 0.330 0.000 0.863 51 G HN 0.714 nan 8.290 nan 0.000 0.560 52 Y N 0.612 120.985 120.300 0.122 0.000 2.315 52 Y HA -0.202 4.339 4.550 -0.015 0.000 0.288 52 Y C 3.171 179.004 175.900 -0.111 0.000 1.154 52 Y CA 0.929 59.016 58.100 -0.021 0.000 1.229 52 Y CB 0.114 38.662 38.460 0.146 0.000 0.980 52 Y HN 0.602 nan 8.280 nan 0.000 0.540 53 T N -0.538 114.042 114.554 0.043 0.000 2.929 53 T HA -0.203 4.138 4.350 -0.014 0.000 0.271 53 T C 1.071 175.616 174.700 -0.258 0.000 1.085 53 T CA 1.592 63.611 62.100 -0.136 0.000 1.125 53 T CB -0.283 68.362 68.868 -0.372 0.000 0.874 53 T HN 0.442 nan 8.240 nan 0.000 0.494 54 Y N -0.728 119.571 120.300 -0.002 0.000 2.500 54 Y HA 0.190 4.731 4.550 -0.015 0.000 0.284 54 Y C 2.760 178.490 175.900 -0.285 0.000 1.118 54 Y CA 0.259 58.327 58.100 -0.053 0.000 1.241 54 Y CB 0.044 38.532 38.460 0.046 0.000 1.171 54 Y HN 0.478 nan 8.280 nan 0.000 0.540 55 C N -1.278 117.824 119.300 -0.330 0.000 3.183 55 C HA 0.532 4.983 4.460 -0.014 0.000 0.285 55 C C 2.421 177.127 174.990 -0.473 0.000 1.313 55 C CA 0.076 58.719 59.018 -0.624 0.000 1.711 55 C CB -0.765 26.374 27.740 -1.001 0.000 2.135 55 C HN 0.528 nan 8.230 nan 0.000 0.651 56 G N 2.406 110.805 108.800 -0.669 0.000 2.440 56 G HA2 -0.164 3.787 3.960 -0.014 0.000 0.218 56 G HA3 -0.164 3.787 3.960 -0.014 0.000 0.218 56 G C 1.771 175.912 174.900 -1.265 0.000 1.154 56 G CA 1.614 45.957 45.100 -1.262 0.000 0.767 56 G HN 0.750 nan 8.290 nan 0.000 0.552 57 S N -0.722 114.278 115.700 -1.167 0.000 2.461 57 S HA -0.100 4.361 4.470 -0.014 0.000 0.228 57 S C 2.280 176.821 174.600 -0.098 0.000 1.005 57 S CA 0.875 58.715 58.200 -0.600 0.000 0.942 57 S CB -0.603 62.466 63.200 -0.219 0.000 0.776 57 S HN 0.491 nan 8.310 nan 0.000 0.514 58 C N 2.360 121.588 119.300 -0.120 0.000 2.508 58 C HA 0.291 4.742 4.460 -0.014 0.000 0.280 58 C C 3.083 178.110 174.990 0.062 0.000 1.262 58 C CA 0.804 59.852 59.018 0.049 0.000 1.706 58 C CB -1.482 26.261 27.740 0.005 0.000 2.078 58 C HN 0.623 nan 8.230 nan 0.000 0.480 59 A N 0.680 123.446 122.820 -0.090 0.000 1.978 59 A HA 0.048 4.359 4.320 -0.014 0.000 0.220 59 A C 2.467 179.919 177.584 -0.220 0.000 1.170 59 A CA 2.286 54.246 52.037 -0.129 0.000 0.636 59 A CB -1.163 17.697 19.000 -0.234 0.000 0.810 59 A HN 1.018 nan 8.150 nan 0.000 0.448 60 A N -1.036 121.647 122.820 -0.228 0.000 1.986 60 A HA -0.245 4.066 4.320 -0.014 0.000 0.220 60 A C 1.974 179.513 177.584 -0.076 0.000 1.171 60 A CA 1.635 53.613 52.037 -0.098 0.000 0.640 60 A CB -0.974 18.073 19.000 0.078 0.000 0.811 60 A HN 0.726 nan 8.150 nan 0.000 0.451 61 H N -0.820 118.237 119.070 -0.022 0.000 2.421 61 H HA -0.034 4.513 4.556 -0.015 0.000 0.298 61 H C 2.515 177.812 175.328 -0.052 0.000 1.087 61 H CA 1.405 57.445 56.048 -0.012 0.000 1.330 61 H CB -0.127 29.639 29.762 0.006 0.000 1.388 61 H HN 0.580 nan 8.280 nan 0.000 0.526 62 A N 0.526 123.361 122.820 0.025 0.000 1.855 62 A HA -0.124 4.187 4.320 -0.014 0.000 0.213 62 A C 2.007 179.463 177.584 -0.213 0.000 1.195 62 A CA 0.781 52.741 52.037 -0.128 0.000 0.610 62 A CB -0.975 17.918 19.000 -0.178 0.000 0.837 62 A HN 0.301 nan 8.150 nan 0.000 0.444 63 Y N 0.093 120.275 120.300 -0.195 0.000 2.333 63 Y HA -0.169 4.373 4.550 -0.014 0.000 0.290 63 Y C 2.293 178.144 175.900 -0.082 0.000 1.144 63 Y CA 1.691 59.697 58.100 -0.157 0.000 1.228 63 Y CB -0.068 38.259 38.460 -0.222 0.000 0.985 63 Y HN 0.293 nan 8.280 nan 0.000 0.542 64 K N 0.356 120.781 120.400 0.042 0.000 2.280 64 K HA -0.137 4.174 4.320 -0.014 0.000 0.202 64 K C 1.397 177.984 176.600 -0.021 0.000 1.047 64 K CA 1.122 57.418 56.287 0.016 0.000 0.942 64 K CB 0.001 32.491 32.500 -0.017 0.000 0.739 64 K HN 0.188 nan 8.250 nan 0.000 0.457 65 Q N -0.027 119.735 119.800 -0.064 0.000 2.403 65 Q HA 0.095 4.426 4.340 -0.014 0.000 0.203 65 Q C -0.144 175.798 176.000 -0.097 0.000 0.932 65 Q CA 0.132 55.879 55.803 -0.092 0.000 0.945 65 Q CB 0.170 28.826 28.738 -0.137 0.000 1.045 65 Q HN 0.063 nan 8.270 nan 0.000 0.511 66 V N 2.646 122.511 119.914 -0.082 0.000 2.508 66 V HA 0.043 4.154 4.120 -0.014 0.000 0.281 66 V C 0.007 176.074 176.094 -0.046 0.000 1.041 66 V CA -0.448 61.809 62.300 -0.071 0.000 1.016 66 V CB 0.995 32.791 31.823 -0.045 0.000 0.984 66 V HN 0.018 nan 8.190 nan 0.000 0.478 67 D N 6.697 127.062 120.400 -0.058 0.000 2.443 67 D HA 0.359 4.990 4.640 -0.014 0.000 0.221 67 D C -1.544 174.707 176.300 -0.082 0.000 1.097 67 D CA -2.168 51.799 54.000 -0.056 0.000 0.865 67 D CB 1.871 42.636 40.800 -0.059 0.000 1.034 67 D HN 0.198 nan 8.370 nan 0.000 0.511 68 P HA -0.144 nan 4.420 nan 0.000 0.217 68 P C 1.071 178.140 177.300 -0.385 0.000 1.148 68 P CA 0.931 63.966 63.100 -0.109 0.000 0.834 68 P CB 0.318 32.072 31.700 0.090 0.000 0.783 69 S N -1.483 114.017 115.700 -0.333 0.000 2.423 69 S HA -0.014 4.448 4.470 -0.014 0.000 0.231 69 S C 1.788 176.239 174.600 -0.250 0.000 1.014 69 S CA 0.862 58.824 58.200 -0.397 0.000 0.965 69 S CB -0.573 62.541 63.200 -0.144 0.000 0.785 69 S HN 0.177 nan 8.310 nan 0.000 0.495 70 I N 0.006 120.480 120.570 -0.159 0.000 3.300 70 I HA 0.034 4.196 4.170 -0.014 0.000 0.279 70 I C 0.245 176.328 176.117 -0.057 0.000 1.172 70 I CA 0.473 61.722 61.300 -0.086 0.000 1.431 70 I CB -0.055 37.910 38.000 -0.058 0.000 1.240 70 I HN 0.064 nan 8.210 nan 0.000 0.453 71 T N 2.991 117.506 114.554 -0.065 0.000 2.834 71 T HA 0.198 4.539 4.350 -0.014 0.000 0.298 71 T C 1.044 175.750 174.700 0.009 0.000 0.966 71 T CA 0.008 62.097 62.100 -0.019 0.000 1.141 71 T CB 1.073 69.919 68.868 -0.038 0.000 0.905 71 T HN 0.182 nan 8.240 nan 0.000 0.535 72 R N 2.237 122.782 120.500 0.075 0.000 2.412 72 R HA 0.205 4.537 4.340 -0.014 0.000 0.212 72 R C 0.254 176.657 176.300 0.172 0.000 0.878 72 R CA 0.173 56.352 56.100 0.130 0.000 1.022 72 R CB 0.778 31.138 30.300 0.100 0.000 1.265 72 R HN 0.461 nan 8.270 nan 0.000 0.620 73 R N 0.945 121.530 120.500 0.143 0.000 2.502 73 R HA 0.523 4.854 4.340 -0.014 0.000 0.300 73 R C -0.742 175.618 176.300 0.099 0.000 0.984 73 R CA -0.385 55.771 56.100 0.094 0.000 0.882 73 R CB 2.252 32.604 30.300 0.088 0.000 1.180 73 R HN -0.082 nan 8.270 nan 0.000 0.444 74 I N 3.900 124.485 120.570 0.025 0.000 2.354 74 I HA 0.308 4.469 4.170 -0.014 0.000 0.286 74 I C -0.631 175.395 176.117 -0.151 0.000 1.007 74 I CA -0.687 60.623 61.300 0.017 0.000 1.167 74 I CB 0.820 38.869 38.000 0.083 0.000 1.320 74 I HN 0.339 nan 8.210 nan 0.000 0.458 75 F N 6.660 126.366 119.950 -0.406 0.000 2.410 75 F HA 0.436 4.953 4.527 -0.016 0.000 0.348 75 F C 0.443 176.042 175.800 -0.336 0.000 1.106 75 F CA -0.368 57.319 58.000 -0.523 0.000 1.163 75 F CB 0.765 39.050 39.000 -1.192 0.000 1.129 75 F HN 0.222 nan 8.300 nan 0.000 0.516 76 I N 5.267 125.806 120.570 -0.051 0.000 2.411 76 I HA 0.294 4.456 4.170 -0.014 0.000 0.284 76 I C -0.990 175.156 176.117 0.048 0.000 1.012 76 I CA -0.464 60.848 61.300 0.021 0.000 1.119 76 I CB 1.227 39.278 38.000 0.085 0.000 1.261 76 I HN 0.319 nan 8.210 nan 0.000 0.448 77 L N 6.324 127.577 121.223 0.050 0.000 2.277 77 L HA 0.677 5.009 4.340 -0.014 0.000 0.284 77 L C 0.453 177.381 176.870 0.096 0.000 1.028 77 L CA -0.426 54.447 54.840 0.056 0.000 0.835 77 L CB 1.173 43.239 42.059 0.012 0.000 1.215 77 L HN 0.680 nan 8.230 nan 0.000 0.425 78 G N 3.461 112.318 108.800 0.095 0.000 2.448 78 G HA2 0.710 4.661 3.960 -0.014 0.000 0.324 78 G HA3 0.710 4.661 3.960 -0.014 0.000 0.324 78 G C -2.890 172.035 174.900 0.041 0.000 1.203 78 G CA -1.323 43.824 45.100 0.079 0.000 0.954 78 G HN 0.238 nan 8.290 nan 0.000 0.480 79 P HA 0.200 nan 4.420 nan 0.000 0.274 79 P C 0.055 177.363 177.300 0.013 0.000 1.237 79 P CA -0.271 62.845 63.100 0.028 0.000 0.793 79 P CB 1.290 33.006 31.700 0.028 0.000 0.977 80 S N 0.661 116.367 115.700 0.009 0.000 2.499 80 S HA 0.276 4.737 4.470 -0.014 0.000 0.279 80 S C 0.429 175.024 174.600 -0.007 0.000 1.219 80 S CA -0.269 57.945 58.200 0.023 0.000 1.062 80 S CB 0.332 63.549 63.200 0.028 0.000 0.978 80 S HN 0.397 nan 8.310 nan 0.000 0.489 81 H N 0.841 119.755 119.070 -0.261 0.000 2.516 81 H HA 0.215 4.762 4.556 -0.015 0.000 0.284 81 H C 1.401 176.590 175.328 -0.230 0.000 0.999 81 H CA 1.100 56.965 56.048 -0.306 0.000 1.303 81 H CB 0.067 29.517 29.762 -0.519 0.000 1.452 81 H HN 0.722 nan 8.280 nan 0.000 0.530 82 H N -0.432 118.752 119.070 0.191 0.000 2.406 82 H HA 0.178 4.726 4.556 -0.014 0.000 0.304 82 H C 0.654 176.038 175.328 0.092 0.000 1.042 82 H CA 0.952 57.083 56.048 0.139 0.000 1.360 82 H CB -0.044 29.796 29.762 0.129 0.000 1.448 82 H HN 0.144 nan 8.280 nan 0.000 0.553 83 V N 1.188 121.211 119.914 0.181 0.000 2.713 83 V HA 0.429 4.540 4.120 -0.014 0.000 0.307 83 V C -2.237 173.902 176.094 0.075 0.000 1.052 83 V CA -2.174 60.196 62.300 0.116 0.000 0.967 83 V CB 1.680 33.565 31.823 0.104 0.000 1.019 83 V HN 0.012 nan 8.190 nan 0.000 0.459 84 P HA 0.454 nan 4.420 nan 0.000 0.276 84 P C -1.127 176.194 177.300 0.034 0.000 1.243 84 P CA -0.042 63.082 63.100 0.039 0.000 0.768 84 P CB 1.350 33.073 31.700 0.038 0.000 0.856 85 L N 3.224 124.456 121.223 0.015 0.000 2.528 85 L HA 0.233 4.564 4.340 -0.014 0.000 0.267 85 L C 0.900 177.758 176.870 -0.020 0.000 0.961 85 L CA 0.107 54.953 54.840 0.011 0.000 0.866 85 L CB 1.733 43.802 42.059 0.017 0.000 1.248 85 L HN 0.406 nan 8.230 nan 0.000 0.404 86 S N 2.773 118.469 115.700 -0.007 0.000 2.575 86 S HA 0.354 4.815 4.470 -0.014 0.000 0.215 86 S C 0.874 175.470 174.600 -0.007 0.000 0.966 86 S CA -0.208 57.979 58.200 -0.021 0.000 0.911 86 S CB 0.194 63.391 63.200 -0.004 0.000 0.780 86 S HN 0.689 nan 8.310 nan 0.000 0.514 87 R N -0.683 119.819 120.500 0.004 0.000 3.460 87 R HA 0.713 5.044 4.340 -0.014 0.000 0.219 87 R C -1.021 175.209 176.300 -0.117 0.000 1.633 87 R CA -0.565 55.551 56.100 0.027 0.000 0.940 87 R CB 0.227 30.580 30.300 0.088 0.000 1.845 87 R HN 0.213 nan 8.270 nan 0.000 0.528 88 C N 0.707 119.884 119.300 -0.205 0.000 2.493 88 C HA 0.902 5.353 4.460 -0.014 0.000 0.326 88 C C -0.249 174.845 174.990 0.174 0.000 1.200 88 C CA -0.714 58.201 59.018 -0.172 0.000 1.739 88 C CB 1.261 28.681 27.740 -0.535 0.000 2.300 88 C HN 0.738 nan 8.230 nan 0.000 0.500 89 A N 2.474 125.437 122.820 0.238 0.000 2.355 89 A HA 0.927 5.238 4.320 -0.014 0.000 0.324 89 A C -0.980 176.772 177.584 0.280 0.000 1.117 89 A CA -0.442 51.771 52.037 0.292 0.000 0.785 89 A CB 0.683 19.796 19.000 0.188 0.000 1.254 89 A HN 0.866 nan 8.150 nan 0.000 0.453 90 L N 0.726 122.068 121.223 0.197 0.000 2.322 90 L HA 0.575 4.906 4.340 -0.014 0.000 0.269 90 L C 0.856 177.807 176.870 0.136 0.000 1.012 90 L CA -0.762 54.107 54.840 0.050 0.000 0.815 90 L CB 1.880 43.682 42.059 -0.428 0.000 1.295 90 L HN 0.731 nan 8.230 nan 0.000 0.438 91 S N -0.228 115.656 115.700 0.307 0.000 2.593 91 S HA 0.129 4.591 4.470 -0.014 0.000 0.269 91 S C 0.829 175.550 174.600 0.202 0.000 1.334 91 S CA -0.206 58.160 58.200 0.275 0.000 1.015 91 S CB 0.866 64.286 63.200 0.367 0.000 0.912 91 S HN 0.701 nan 8.310 nan 0.000 0.541 92 S N 1.817 117.578 115.700 0.102 0.000 2.554 92 S HA 0.288 4.749 4.470 -0.014 0.000 0.226 92 S C 0.398 175.011 174.600 0.023 0.000 0.980 92 S CA -0.071 58.142 58.200 0.022 0.000 0.939 92 S CB -0.528 62.660 63.200 -0.020 0.000 0.832 92 S HN 0.839 nan 8.310 nan 0.000 0.486 93 V N -1.540 118.410 119.914 0.061 0.000 3.234 93 V HA 0.591 4.703 4.120 -0.014 0.000 0.317 93 V C -0.053 176.041 176.094 -0.001 0.000 1.147 93 V CA -0.734 61.587 62.300 0.035 0.000 1.037 93 V CB 1.410 33.265 31.823 0.052 0.000 1.148 93 V HN 0.045 nan 8.190 nan 0.000 0.455 94 D N 0.071 120.459 120.400 -0.021 0.000 2.380 94 D HA 0.343 4.974 4.640 -0.014 0.000 0.212 94 D C 0.184 176.436 176.300 -0.080 0.000 1.021 94 D CA 0.952 54.903 54.000 -0.082 0.000 0.884 94 D CB 1.142 41.901 40.800 -0.069 0.000 1.001 94 D HN 0.508 nan 8.370 nan 0.000 0.506 95 I N 0.576 121.155 120.570 0.015 0.000 2.582 95 I HA 0.173 4.334 4.170 -0.014 0.000 0.292 95 I C -1.324 174.933 176.117 0.233 0.000 1.066 95 I CA -0.888 60.442 61.300 0.050 0.000 1.053 95 I CB 2.385 40.394 38.000 0.013 0.000 1.241 95 I HN -0.260 nan 8.210 nan 0.000 0.421 96 Y N 5.276 125.533 120.300 -0.072 0.000 2.353 96 Y HA 0.465 5.007 4.550 -0.014 0.000 0.340 96 Y C 0.423 176.307 175.900 -0.026 0.000 0.972 96 Y CA -0.953 57.121 58.100 -0.043 0.000 1.157 96 Y CB 0.925 39.361 38.460 -0.040 0.000 1.157 96 Y HN 0.338 nan 8.280 nan 0.000 0.495 97 R N 1.597 122.140 120.500 0.072 0.000 2.615 97 R HA 0.618 4.949 4.340 -0.014 0.000 0.270 97 R C -0.501 175.829 176.300 0.050 0.000 1.081 97 R CA -0.223 55.905 56.100 0.047 0.000 1.154 97 R CB 0.739 31.049 30.300 0.015 0.000 1.063 97 R HN 0.541 nan 8.270 nan 0.000 0.519 98 T N 1.593 116.170 114.554 0.039 0.000 2.982 98 T HA 0.190 4.531 4.350 -0.014 0.000 0.321 98 T C -2.198 172.521 174.700 0.032 0.000 1.229 98 T CA -1.055 61.058 62.100 0.022 0.000 1.044 98 T CB 2.110 70.936 68.868 -0.070 0.000 1.184 98 T HN 0.312 nan 8.240 nan 0.000 0.477 99 P HA 0.050 nan 4.420 nan 0.000 0.220 99 P C 1.300 178.624 177.300 0.040 0.000 1.148 99 P CA 0.754 63.892 63.100 0.063 0.000 0.803 99 P CB 0.272 32.034 31.700 0.104 0.000 0.782 100 L N -2.447 118.769 121.223 -0.011 0.000 2.013 100 L HA 0.028 4.359 4.340 -0.014 0.000 0.204 100 L C 0.887 177.830 176.870 0.123 0.000 1.081 100 L CA 0.980 55.821 54.840 0.001 0.000 0.751 100 L CB -0.516 41.461 42.059 -0.136 0.000 0.901 100 L HN 0.055 nan 8.230 nan 0.000 0.440 101 Y N -3.377 116.956 120.300 0.055 0.000 2.677 101 Y HA 0.459 5.000 4.550 -0.015 0.000 0.334 101 Y C -1.539 174.394 175.900 0.054 0.000 1.196 101 Y CA -1.922 56.208 58.100 0.049 0.000 1.059 101 Y CB 0.260 38.751 38.460 0.051 0.000 1.315 101 Y HN -0.128 nan 8.280 nan 0.000 0.455 102 D N 1.659 122.199 120.400 0.233 0.000 2.283 102 D HA 0.445 5.076 4.640 -0.014 0.000 0.248 102 D C -0.988 175.393 176.300 0.136 0.000 1.072 102 D CA -0.030 54.044 54.000 0.123 0.000 0.929 102 D CB 1.968 42.818 40.800 0.083 0.000 1.182 102 D HN 0.397 nan 8.370 nan 0.000 0.433 103 L N 1.410 122.663 121.223 0.050 0.000 2.346 103 L HA 0.382 4.714 4.340 -0.014 0.000 0.276 103 L C 0.172 176.962 176.870 -0.132 0.000 1.006 103 L CA -0.606 54.204 54.840 -0.050 0.000 0.817 103 L CB 1.481 43.529 42.059 -0.018 0.000 1.272 103 L HN 0.166 nan 8.230 nan 0.000 0.421 104 R N 3.324 123.675 120.500 -0.248 0.000 2.368 104 R HA 0.601 4.932 4.340 -0.014 0.000 0.302 104 R C -0.603 175.494 176.300 -0.338 0.000 1.002 104 R CA -0.537 55.412 56.100 -0.250 0.000 0.929 104 R CB 1.048 31.207 30.300 -0.235 0.000 1.073 104 R HN 0.459 nan 8.270 nan 0.000 0.464 105 I N 1.799 122.141 120.570 -0.379 0.000 2.496 105 I HA -0.028 4.134 4.170 -0.014 0.000 0.285 105 I C 0.206 176.057 176.117 -0.443 0.000 1.080 105 I CA -0.164 60.807 61.300 -0.548 0.000 1.404 105 I CB 0.875 38.410 38.000 -0.775 0.000 1.403 105 I HN 0.592 nan 8.210 nan 0.000 0.539 106 D N 6.026 126.171 120.400 -0.424 0.000 2.356 106 D HA -0.050 4.581 4.640 -0.014 0.000 0.272 106 D C 1.162 177.342 176.300 -0.200 0.000 1.337 106 D CA -0.008 53.831 54.000 -0.268 0.000 0.970 106 D CB 0.749 41.401 40.800 -0.245 0.000 1.092 106 D HN 0.352 nan 8.370 nan 0.000 0.516 107 Q N 3.227 122.946 119.800 -0.135 0.000 2.096 107 Q HA -0.226 4.105 4.340 -0.014 0.000 0.204 107 Q C 1.710 177.731 176.000 0.035 0.000 0.982 107 Q CA 1.310 57.085 55.803 -0.046 0.000 0.850 107 Q CB -0.294 28.421 28.738 -0.039 0.000 0.901 107 Q HN 0.578 nan 8.270 nan 0.000 0.422 108 K N 0.457 120.873 120.400 0.026 0.000 1.985 108 K HA -0.118 4.194 4.320 -0.014 0.000 0.210 108 K C 2.141 178.805 176.600 0.107 0.000 1.047 108 K CA 1.267 57.594 56.287 0.068 0.000 0.932 108 K CB -0.289 32.251 32.500 0.066 0.000 0.716 108 K HN 0.094 nan 8.250 nan 0.000 0.439 109 I N 0.172 120.798 120.570 0.093 0.000 2.286 109 I HA -0.266 3.895 4.170 -0.014 0.000 0.248 109 I C 1.977 178.150 176.117 0.093 0.000 1.115 109 I CA 0.991 62.352 61.300 0.101 0.000 1.392 109 I CB -0.237 37.751 38.000 -0.019 0.000 1.065 109 I HN 0.251 nan 8.210 nan 0.000 0.418 110 Y N 1.247 121.479 120.300 -0.114 0.000 2.256 110 Y HA -0.221 4.321 4.550 -0.013 0.000 0.288 110 Y C 2.418 178.308 175.900 -0.017 0.000 1.155 110 Y CA 1.355 59.386 58.100 -0.114 0.000 1.203 110 Y CB -1.019 37.356 38.460 -0.142 0.000 0.980 110 Y HN 0.137 nan 8.280 nan 0.000 0.530 111 G N -1.000 107.883 108.800 0.139 0.000 2.404 111 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.214 111 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.214 111 G C 1.550 176.538 174.900 0.147 0.000 1.189 111 G CA 0.722 45.907 45.100 0.141 0.000 0.789 111 G HN 0.377 nan 8.290 nan 0.000 0.533 112 E N 0.033 120.316 120.200 0.139 0.000 2.070 112 E HA -0.098 4.243 4.350 -0.014 0.000 0.197 112 E C 2.572 179.250 176.600 0.130 0.000 1.004 112 E CA 0.797 57.292 56.400 0.159 0.000 0.805 112 E CB -0.214 29.636 29.700 0.249 0.000 0.744 112 E HN 0.358 nan 8.360 nan 0.000 0.451 113 L N 0.151 121.407 121.223 0.055 0.000 2.017 113 L HA -0.190 4.141 4.340 -0.014 0.000 0.208 113 L C 2.463 179.293 176.870 -0.066 0.000 1.073 113 L CA 1.109 55.894 54.840 -0.092 0.000 0.745 113 L CB -0.499 41.280 42.059 -0.467 0.000 0.894 113 L HN 0.467 nan 8.230 nan 0.000 0.432 114 W N 1.532 122.689 121.300 -0.237 0.000 2.374 114 W HA -0.193 4.462 4.660 -0.009 0.000 0.288 114 W C 2.056 178.582 176.519 0.013 0.000 1.218 114 W CA 1.193 58.462 57.345 -0.127 0.000 1.245 114 W CB 0.042 29.414 29.460 -0.146 0.000 1.126 114 W HN 0.117 nan 8.180 nan 0.000 0.545 115 K N -0.040 120.353 120.400 -0.011 0.000 2.439 115 K HA -0.120 4.191 4.320 -0.014 0.000 0.197 115 K C 2.046 178.587 176.600 -0.099 0.000 1.041 115 K CA 1.669 57.906 56.287 -0.084 0.000 0.970 115 K CB -0.242 32.273 32.500 0.026 0.000 0.773 115 K HN 0.171 nan 8.250 nan 0.000 0.479 116 T N -2.147 112.387 114.554 -0.033 0.000 2.881 116 T HA -0.075 4.267 4.350 -0.014 0.000 0.270 116 T C 1.556 176.191 174.700 -0.108 0.000 1.068 116 T CA 1.083 63.171 62.100 -0.020 0.000 1.131 116 T CB -0.416 68.505 68.868 0.089 0.000 0.871 116 T HN 0.338 nan 8.240 nan 0.000 0.479 117 G N 1.195 109.874 108.800 -0.202 0.000 2.160 117 G HA2 -0.269 3.682 3.960 -0.014 0.000 0.251 117 G HA3 -0.269 3.682 3.960 -0.014 0.000 0.251 117 G C 0.510 175.300 174.900 -0.184 0.000 1.008 117 G CA 0.535 45.455 45.100 -0.300 0.000 0.724 117 G HN 0.585 nan 8.290 nan 0.000 0.514 118 M N -1.255 118.300 119.600 -0.075 0.000 2.333 118 M HA 0.440 4.912 4.480 -0.014 0.000 0.257 118 M C -0.107 176.098 176.300 -0.159 0.000 1.078 118 M CA 0.326 55.500 55.300 -0.210 0.000 1.005 118 M CB 0.452 32.748 32.600 -0.507 0.000 1.444 118 M HN 0.155 nan 8.290 nan 0.000 0.496 119 F N 0.040 120.026 119.950 0.060 0.000 2.561 119 F HA 0.422 4.938 4.527 -0.019 0.000 0.321 119 F C 0.384 176.312 175.800 0.213 0.000 1.065 119 F CA -1.127 56.989 58.000 0.193 0.000 0.934 119 F CB 1.232 40.386 39.000 0.257 0.000 1.215 119 F HN -0.115 nan 8.300 nan 0.000 0.471 120 E N 0.817 121.276 120.200 0.432 0.000 2.254 120 E HA 0.474 4.816 4.350 -0.014 0.000 0.261 120 E C -0.632 176.234 176.600 0.444 0.000 1.051 120 E CA -1.084 55.560 56.400 0.407 0.000 0.902 120 E CB 1.258 31.099 29.700 0.235 0.000 1.168 120 E HN 0.378 nan 8.360 nan 0.000 0.423 121 R N 1.272 121.959 120.500 0.312 0.000 2.229 121 R HA 0.263 4.594 4.340 -0.014 0.000 0.328 121 R C -0.346 176.014 176.300 0.100 0.000 1.009 121 R CA -0.455 55.707 56.100 0.104 0.000 0.864 121 R CB 0.885 31.131 30.300 -0.092 0.000 1.085 121 R HN 0.434 nan 8.270 nan 0.000 0.453 122 M N 2.888 122.546 119.600 0.098 0.000 2.246 122 M HA -0.007 4.465 4.480 -0.014 0.000 0.350 122 M C 0.461 176.796 176.300 0.058 0.000 1.406 122 M CA 0.416 55.770 55.300 0.090 0.000 1.089 122 M CB 0.685 33.351 32.600 0.110 0.000 1.782 122 M HN 0.633 nan 8.290 nan 0.000 0.457 123 S N 3.927 119.656 115.700 0.049 0.000 2.589 123 S HA 0.066 4.528 4.470 -0.014 0.000 0.265 123 S C 0.853 175.465 174.600 0.021 0.000 1.342 123 S CA -0.783 57.434 58.200 0.029 0.000 1.005 123 S CB 0.809 64.026 63.200 0.027 0.000 0.909 123 S HN 0.828 nan 8.310 nan 0.000 0.555 124 L N 1.078 122.304 121.223 0.005 0.000 2.012 124 L HA -0.111 4.220 4.340 -0.014 0.000 0.210 124 L C 2.850 179.708 176.870 -0.020 0.000 1.073 124 L CA 2.097 56.931 54.840 -0.011 0.000 0.748 124 L CB -1.083 40.964 42.059 -0.020 0.000 0.891 124 L HN 0.955 nan 8.230 nan 0.000 0.431 125 Q N -0.703 119.089 119.800 -0.013 0.000 2.030 125 Q HA -0.225 4.107 4.340 -0.014 0.000 0.204 125 Q C 2.010 178.009 176.000 -0.003 0.000 0.986 125 Q CA 2.836 58.629 55.803 -0.017 0.000 0.843 125 Q CB -0.448 28.283 28.738 -0.010 0.000 0.904 125 Q HN 0.631 nan 8.270 nan 0.000 0.420 126 T N 1.659 116.225 114.554 0.021 0.000 2.635 126 T HA -0.180 4.162 4.350 -0.014 0.000 0.267 126 T C 1.479 176.210 174.700 0.052 0.000 1.040 126 T CA 1.506 63.636 62.100 0.050 0.000 1.156 126 T CB -0.542 68.365 68.868 0.065 0.000 0.863 126 T HN 0.368 nan 8.240 nan 0.000 0.430 127 D N 1.027 121.445 120.400 0.029 0.000 2.106 127 D HA -0.123 4.509 4.640 -0.014 0.000 0.191 127 D C 2.197 178.475 176.300 -0.036 0.000 0.997 127 D CA 1.288 55.292 54.000 0.007 0.000 0.834 127 D CB -0.123 40.670 40.800 -0.012 0.000 0.956 127 D HN 0.523 nan 8.370 nan 0.000 0.448 128 E N -0.232 119.932 120.200 -0.060 0.000 2.208 128 E HA -0.143 4.198 4.350 -0.014 0.000 0.193 128 E C 1.606 178.178 176.600 -0.046 0.000 0.988 128 E CA 0.656 56.999 56.400 -0.095 0.000 0.828 128 E CB -0.010 29.617 29.700 -0.120 0.000 0.763 128 E HN 0.296 nan 8.360 nan 0.000 0.478 129 D N 1.029 121.435 120.400 0.010 0.000 2.144 129 D HA -0.123 4.508 4.640 -0.014 0.000 0.200 129 D C 0.614 177.092 176.300 0.297 0.000 0.978 129 D CA 0.747 54.781 54.000 0.058 0.000 0.833 129 D CB 0.193 41.001 40.800 0.014 0.000 0.961 129 D HN -0.069 nan 8.370 nan 0.000 0.470 130 E N -0.839 119.515 120.200 0.257 0.000 2.354 130 E HA 0.022 4.363 4.350 -0.014 0.000 0.269 130 E C 0.729 177.339 176.600 0.016 0.000 1.036 130 E CA 0.128 56.640 56.400 0.188 0.000 0.876 130 E CB 0.465 30.203 29.700 0.063 0.000 1.009 130 E HN 0.364 nan 8.360 nan 0.000 0.416 131 H N 1.347 120.149 119.070 -0.447 0.000 2.874 131 H HA 0.129 4.677 4.556 -0.014 0.000 0.264 131 H C 1.170 176.142 175.328 -0.593 0.000 1.007 131 H CA 0.775 56.331 56.048 -0.820 0.000 1.207 131 H CB -0.032 28.670 29.762 -1.767 0.000 1.487 131 H HN 0.409 nan 8.280 nan 0.000 0.505 132 S N 0.926 116.008 115.700 -1.030 0.000 2.481 132 S HA 0.027 4.488 4.470 -0.014 0.000 0.231 132 S C 1.819 176.252 174.600 -0.279 0.000 0.996 132 S CA 0.448 58.153 58.200 -0.824 0.000 0.942 132 S CB -0.456 62.239 63.200 -0.843 0.000 0.768 132 S HN 0.373 nan 8.310 nan 0.000 0.520 133 I N 1.192 121.677 120.570 -0.142 0.000 2.628 133 I HA 0.048 4.209 4.170 -0.014 0.000 0.255 133 I C 2.743 178.911 176.117 0.084 0.000 1.119 133 I CA 0.992 62.335 61.300 0.071 0.000 1.448 133 I CB -0.340 37.754 38.000 0.156 0.000 1.133 133 I HN 0.368 nan 8.210 nan 0.000 0.438 134 E N 1.323 121.528 120.200 0.008 0.000 2.130 134 E HA -0.259 4.082 4.350 -0.014 0.000 0.196 134 E C 2.186 178.787 176.600 0.001 0.000 0.998 134 E CA 1.405 57.831 56.400 0.043 0.000 0.806 134 E CB 0.097 29.830 29.700 0.055 0.000 0.738 134 E HN 0.248 nan 8.360 nan 0.000 0.459 135 M N -0.096 119.446 119.600 -0.097 0.000 2.446 135 M HA -0.093 4.379 4.480 -0.014 0.000 0.263 135 M C 0.976 177.259 176.300 -0.028 0.000 1.066 135 M CA 1.454 56.675 55.300 -0.131 0.000 1.087 135 M CB -0.798 31.733 32.600 -0.114 0.000 1.406 135 M HN 0.266 nan 8.290 nan 0.000 0.459 136 H N -1.344 117.832 119.070 0.176 0.000 2.551 136 H HA 0.229 4.777 4.556 -0.014 0.000 0.271 136 H C 1.848 177.268 175.328 0.154 0.000 0.984 136 H CA -0.232 55.957 56.048 0.235 0.000 1.164 136 H CB 0.554 30.493 29.762 0.295 0.000 1.437 136 H HN 0.222 nan 8.280 nan 0.000 0.550 137 L N 0.645 121.966 121.223 0.163 0.000 2.049 137 L HA -0.007 4.324 4.340 -0.014 0.000 0.203 137 L C -0.547 176.314 176.870 -0.016 0.000 1.074 137 L CA 0.730 55.628 54.840 0.095 0.000 0.749 137 L CB -1.309 40.808 42.059 0.096 0.000 0.907 137 L HN 0.191 nan 8.230 nan 0.000 0.439 138 P HA -0.204 nan 4.420 nan 0.000 0.216 138 P C 1.411 178.604 177.300 -0.179 0.000 1.150 138 P CA 1.576 64.561 63.100 -0.192 0.000 0.837 138 P CB -0.038 31.483 31.700 -0.299 0.000 0.786 139 Y N 0.115 120.299 120.300 -0.193 0.000 2.163 139 Y HA -0.197 4.345 4.550 -0.014 0.000 0.288 139 Y C 2.500 178.177 175.900 -0.371 0.000 1.136 139 Y CA 1.867 59.676 58.100 -0.484 0.000 1.147 139 Y CB -0.842 36.950 38.460 -1.113 0.000 0.987 139 Y HN 0.026 nan 8.280 nan 0.000 0.509 140 T N -1.537 113.044 114.554 0.046 0.000 2.821 140 T HA -0.159 4.183 4.350 -0.014 0.000 0.267 140 T C 2.057 176.778 174.700 0.036 0.000 1.046 140 T CA 0.905 63.103 62.100 0.163 0.000 1.139 140 T CB -0.723 68.288 68.868 0.240 0.000 0.871 140 T HN 0.344 nan 8.240 nan 0.000 0.454 141 A N 2.221 125.036 122.820 -0.009 0.000 1.902 141 A HA -0.077 4.234 4.320 -0.014 0.000 0.217 141 A C 2.306 179.875 177.584 -0.025 0.000 1.181 141 A CA 2.074 54.039 52.037 -0.120 0.000 0.623 141 A CB -0.667 18.002 19.000 -0.552 0.000 0.818 141 A HN 0.450 nan 8.150 nan 0.000 0.443 142 K N 0.327 120.697 120.400 -0.050 0.000 2.009 142 K HA -0.034 4.278 4.320 -0.014 0.000 0.210 142 K C 1.977 178.615 176.600 0.064 0.000 1.049 142 K CA 1.914 58.209 56.287 0.013 0.000 0.929 142 K CB -0.727 31.738 32.500 -0.057 0.000 0.714 142 K HN 0.308 nan 8.250 nan 0.000 0.440 143 A N -0.293 122.574 122.820 0.078 0.000 2.024 143 A HA -0.128 4.183 4.320 -0.014 0.000 0.220 143 A C 1.977 179.576 177.584 0.025 0.000 1.164 143 A CA 1.943 54.035 52.037 0.091 0.000 0.643 143 A CB -0.422 18.682 19.000 0.174 0.000 0.806 143 A HN 0.457 nan 8.150 nan 0.000 0.451 144 M N -0.314 119.262 119.600 -0.040 0.000 2.371 144 M HA 0.091 4.563 4.480 -0.014 0.000 0.246 144 M C 1.617 177.944 176.300 0.045 0.000 1.103 144 M CA 0.687 55.891 55.300 -0.161 0.000 1.010 144 M CB -0.055 32.084 32.600 -0.769 0.000 1.457 144 M HN 0.627 nan 8.290 nan 0.000 0.486 145 E N -0.923 119.368 120.200 0.152 0.000 2.086 145 E HA -0.223 4.118 4.350 -0.014 0.000 0.200 145 E C 1.560 178.185 176.600 0.042 0.000 1.012 145 E CA 1.997 58.507 56.400 0.182 0.000 0.812 145 E CB -0.643 29.175 29.700 0.196 0.000 0.743 145 E HN 0.365 nan 8.360 nan 0.000 0.453 146 S N 0.658 116.366 115.700 0.012 0.000 2.380 146 S HA -0.185 4.276 4.470 -0.014 0.000 0.229 146 S C 0.861 175.258 174.600 -0.337 0.000 1.043 146 S CA 1.860 59.969 58.200 -0.152 0.000 1.038 146 S CB -0.378 62.737 63.200 -0.141 0.000 0.872 146 S HN 0.510 nan 8.310 nan 0.000 0.456 147 H N -0.047 119.037 119.070 0.023 0.000 2.524 147 H HA 0.365 4.913 4.556 -0.014 0.000 0.297 147 H C 1.117 176.545 175.328 0.167 0.000 1.115 147 H CA -0.312 55.773 56.048 0.062 0.000 1.027 147 H CB 0.099 29.892 29.762 0.051 0.000 1.591 147 H HN 0.180 nan 8.280 nan 0.000 0.543 148 K N 0.540 121.030 120.400 0.150 0.000 2.184 148 K HA -0.251 4.061 4.320 -0.014 0.000 0.210 148 K C 0.793 177.463 176.600 0.117 0.000 1.048 148 K CA 1.935 58.284 56.287 0.104 0.000 0.931 148 K CB 0.133 32.462 32.500 -0.286 0.000 0.718 148 K HN 0.376 nan 8.250 nan 0.000 0.465 149 D N -0.482 119.959 120.400 0.068 0.000 2.354 149 D HA -0.022 4.609 4.640 -0.014 0.000 0.209 149 D C 0.343 176.671 176.300 0.046 0.000 1.015 149 D CA 0.713 54.718 54.000 0.008 0.000 0.867 149 D CB 0.404 41.197 40.800 -0.010 0.000 0.933 149 D HN 0.356 nan 8.370 nan 0.000 0.520 150 E N -0.285 120.027 120.200 0.186 0.000 2.558 150 E HA 0.139 4.481 4.350 -0.014 0.000 0.205 150 E C -0.261 176.480 176.600 0.236 0.000 1.006 150 E CA -0.333 56.170 56.400 0.171 0.000 0.961 150 E CB 0.416 30.227 29.700 0.184 0.000 1.044 150 E HN 0.170 nan 8.360 nan 0.000 0.465 151 F N -0.712 119.259 119.950 0.035 0.000 2.588 151 F HA 0.649 5.167 4.527 -0.015 0.000 0.310 151 F C -0.294 175.499 175.800 -0.012 0.000 1.082 151 F CA -1.054 56.958 58.000 0.019 0.000 0.929 151 F CB 1.335 40.361 39.000 0.044 0.000 1.254 151 F HN -0.231 nan 8.300 nan 0.000 0.455 152 T N 1.437 115.932 114.554 -0.098 0.000 2.938 152 T HA 0.810 5.151 4.350 -0.014 0.000 0.285 152 T C -0.345 174.257 174.700 -0.163 0.000 1.028 152 T CA -0.794 61.157 62.100 -0.249 0.000 1.005 152 T CB 2.062 70.803 68.868 -0.211 0.000 1.157 152 T HN 0.958 nan 8.240 nan 0.000 0.550 153 I N -1.625 118.772 120.570 -0.288 0.000 2.785 153 I HA 0.667 4.828 4.170 -0.014 0.000 0.302 153 I C -1.246 174.574 176.117 -0.496 0.000 1.069 153 I CA -1.632 59.482 61.300 -0.310 0.000 1.045 153 I CB 2.022 39.874 38.000 -0.247 0.000 1.236 153 I HN 0.456 nan 8.210 nan 0.000 0.429 154 I N 4.187 124.429 120.570 -0.547 0.000 2.537 154 I HA 0.412 4.573 4.170 -0.014 0.000 0.276 154 I C -2.608 173.349 176.117 -0.266 0.000 1.063 154 I CA -1.886 59.090 61.300 -0.539 0.000 1.144 154 I CB 0.580 37.931 38.000 -1.081 0.000 1.252 154 I HN 0.340 nan 8.210 nan 0.000 0.480 155 P HA 0.292 nan 4.420 nan 0.000 0.282 155 P C -0.455 176.932 177.300 0.146 0.000 1.262 155 P CA -0.202 62.872 63.100 -0.044 0.000 0.773 155 P CB 1.398 33.010 31.700 -0.146 0.000 0.879 156 V N 4.984 124.984 119.914 0.143 0.000 2.525 156 V HA 0.241 4.352 4.120 -0.014 0.000 0.299 156 V C -0.289 175.901 176.094 0.159 0.000 1.034 156 V CA -0.718 61.706 62.300 0.206 0.000 0.863 156 V CB 1.945 33.943 31.823 0.291 0.000 0.999 156 V HN 0.351 nan 8.190 nan 0.000 0.423 157 L N 6.559 127.878 121.223 0.161 0.000 2.260 157 L HA 0.547 4.878 4.340 -0.014 0.000 0.289 157 L C -0.201 176.702 176.870 0.056 0.000 1.057 157 L CA 0.327 55.228 54.840 0.103 0.000 0.811 157 L CB 1.366 43.488 42.059 0.105 0.000 1.184 157 L HN 0.488 nan 8.230 nan 0.000 0.429 158 V N 5.749 125.676 119.914 0.021 0.000 2.407 158 V HA 0.664 4.776 4.120 -0.014 0.000 0.278 158 V C 0.888 176.958 176.094 -0.039 0.000 1.037 158 V CA -0.118 62.158 62.300 -0.041 0.000 0.900 158 V CB 0.739 32.557 31.823 -0.009 0.000 0.983 158 V HN 0.898 nan 8.190 nan 0.000 0.459 159 G N 2.704 111.446 108.800 -0.096 0.000 2.641 159 G HA2 0.548 4.500 3.960 -0.014 0.000 0.239 159 G HA3 0.548 4.500 3.960 -0.014 0.000 0.239 159 G C 0.188 174.946 174.900 -0.237 0.000 1.402 159 G CA -0.198 44.840 45.100 -0.102 0.000 1.046 159 G HN 1.012 nan 8.290 nan 0.000 0.565 160 A N 0.238 122.902 122.820 -0.259 0.000 3.037 160 A HA 0.485 4.797 4.320 -0.014 0.000 0.272 160 A C 0.478 177.766 177.584 -0.492 0.000 1.723 160 A CA -0.278 51.480 52.037 -0.466 0.000 1.413 160 A CB -1.093 17.802 19.000 -0.175 0.000 1.112 160 A HN 0.404 nan 8.150 nan 0.000 0.606 161 L N 1.968 122.785 121.223 -0.677 0.000 2.453 161 L HA 0.149 4.480 4.340 -0.014 0.000 0.272 161 L C 1.191 177.994 176.870 -0.111 0.000 1.182 161 L CA -0.262 54.433 54.840 -0.242 0.000 0.858 161 L CB 0.694 42.718 42.059 -0.058 0.000 1.120 161 L HN 0.735 nan 8.230 nan 0.000 0.474 162 S N 1.117 116.814 115.700 -0.005 0.000 2.614 162 S HA 0.086 4.548 4.470 -0.014 0.000 0.265 162 S C 0.886 175.539 174.600 0.088 0.000 1.303 162 S CA -0.717 57.511 58.200 0.047 0.000 1.000 162 S CB 1.320 64.538 63.200 0.030 0.000 0.935 162 S HN 0.686 nan 8.310 nan 0.000 0.551 163 E N 1.018 121.272 120.200 0.091 0.000 2.169 163 E HA -0.186 4.155 4.350 -0.014 0.000 0.202 163 E C 2.003 178.647 176.600 0.073 0.000 1.016 163 E CA 1.850 58.305 56.400 0.091 0.000 0.817 163 E CB -0.269 29.472 29.700 0.069 0.000 0.736 163 E HN 0.775 nan 8.360 nan 0.000 0.462 164 S N 0.459 116.188 115.700 0.049 0.000 2.406 164 S HA -0.047 4.414 4.470 -0.014 0.000 0.228 164 S C 1.631 176.246 174.600 0.026 0.000 1.020 164 S CA 0.602 58.817 58.200 0.024 0.000 0.965 164 S CB 0.038 63.240 63.200 0.003 0.000 0.798 164 S HN 0.139 nan 8.310 nan 0.000 0.488 165 K N 1.595 122.030 120.400 0.058 0.000 2.217 165 K HA 0.068 4.380 4.320 -0.014 0.000 0.202 165 K C 1.858 178.601 176.600 0.238 0.000 1.051 165 K CA 0.680 57.037 56.287 0.116 0.000 0.952 165 K CB -0.231 32.370 32.500 0.169 0.000 0.736 165 K HN 0.519 nan 8.250 nan 0.000 0.453 166 E N 1.170 121.484 120.200 0.189 0.000 2.077 166 E HA -0.192 4.149 4.350 -0.014 0.000 0.193 166 E C 2.163 178.858 176.600 0.158 0.000 0.989 166 E CA 1.095 57.615 56.400 0.200 0.000 0.800 166 E CB 0.008 29.812 29.700 0.174 0.000 0.746 166 E HN 0.360 nan 8.360 nan 0.000 0.452 167 Q N 0.601 120.458 119.800 0.095 0.000 2.046 167 Q HA -0.174 4.157 4.340 -0.014 0.000 0.200 167 Q C 2.067 178.079 176.000 0.020 0.000 0.975 167 Q CA 1.237 57.071 55.803 0.051 0.000 0.836 167 Q CB -0.001 28.752 28.738 0.025 0.000 0.896 167 Q HN 0.278 nan 8.270 nan 0.000 0.428 168 E N -0.025 120.157 120.200 -0.030 0.000 2.031 168 E HA -0.175 4.166 4.350 -0.014 0.000 0.193 168 E C 1.689 178.173 176.600 -0.194 0.000 0.994 168 E CA 1.088 57.395 56.400 -0.156 0.000 0.800 168 E CB -0.073 29.454 29.700 -0.288 0.000 0.752 168 E HN 0.223 nan 8.360 nan 0.000 0.447 169 F N 0.443 120.370 119.950 -0.038 0.000 2.171 169 F HA -0.072 4.451 4.527 -0.008 0.000 0.300 169 F C 2.356 178.222 175.800 0.109 0.000 1.090 169 F CA 1.308 59.294 58.000 -0.023 0.000 1.293 169 F CB -0.886 38.158 39.000 0.074 0.000 1.013 169 F HN 0.079 nan 8.300 nan 0.000 0.486 170 G N -0.428 108.544 108.800 0.288 0.000 2.459 170 G HA2 -0.320 3.632 3.960 -0.014 0.000 0.217 170 G HA3 -0.320 3.632 3.960 -0.014 0.000 0.217 170 G C 1.780 176.753 174.900 0.120 0.000 1.183 170 G CA 0.994 46.214 45.100 0.201 0.000 0.776 170 G HN 0.263 nan 8.290 nan 0.000 0.552 171 K N -0.277 120.153 120.400 0.050 0.000 2.032 171 K HA -0.095 4.216 4.320 -0.014 0.000 0.209 171 K C 2.505 179.112 176.600 0.011 0.000 1.048 171 K CA 1.476 57.767 56.287 0.006 0.000 0.927 171 K CB -0.295 32.186 32.500 -0.031 0.000 0.712 171 K HN 0.283 nan 8.250 nan 0.000 0.441 172 L N 0.294 121.506 121.223 -0.017 0.000 2.017 172 L HA -0.137 4.194 4.340 -0.014 0.000 0.208 172 L C 1.924 178.853 176.870 0.099 0.000 1.073 172 L CA 1.753 56.571 54.840 -0.036 0.000 0.745 172 L CB -0.500 41.449 42.059 -0.184 0.000 0.894 172 L HN 0.087 nan 8.230 nan 0.000 0.432 173 F N -0.125 119.975 119.950 0.251 0.000 2.604 173 F HA -0.053 4.470 4.527 -0.008 0.000 0.298 173 F C 2.796 178.636 175.800 0.067 0.000 1.131 173 F CA 0.900 59.067 58.000 0.277 0.000 1.457 173 F CB -1.047 38.076 39.000 0.205 0.000 1.095 173 F HN 0.379 nan 8.300 nan 0.000 0.574 174 S N 1.120 116.907 115.700 0.146 0.000 2.383 174 S HA -0.243 4.219 4.470 -0.014 0.000 0.227 174 S C 2.099 176.692 174.600 -0.012 0.000 1.026 174 S CA 1.347 59.547 58.200 -0.000 0.000 0.981 174 S CB -0.593 62.597 63.200 -0.016 0.000 0.818 174 S HN 0.587 nan 8.310 nan 0.000 0.472 175 K N -0.065 120.320 120.400 -0.026 0.000 2.152 175 K HA -0.149 4.162 4.320 -0.014 0.000 0.206 175 K C 1.689 178.185 176.600 -0.173 0.000 1.048 175 K CA 1.623 57.824 56.287 -0.144 0.000 0.933 175 K CB -0.697 31.655 32.500 -0.248 0.000 0.721 175 K HN 0.541 nan 8.250 nan 0.000 0.447 176 Y N 0.689 121.061 120.300 0.120 0.000 2.337 176 Y HA -0.022 4.522 4.550 -0.010 0.000 0.293 176 Y C 2.140 178.115 175.900 0.125 0.000 1.123 176 Y CA 0.140 58.337 58.100 0.161 0.000 1.201 176 Y CB -0.107 38.464 38.460 0.185 0.000 1.011 176 Y HN 0.001 nan 8.280 nan 0.000 0.545 177 L N 0.357 121.624 121.223 0.073 0.000 2.191 177 L HA -0.089 4.243 4.340 -0.014 0.000 0.212 177 L C 2.213 179.078 176.870 -0.008 0.000 1.103 177 L CA 1.654 56.420 54.840 -0.122 0.000 0.769 177 L CB -0.883 40.936 42.059 -0.401 0.000 0.908 177 L HN 0.151 nan 8.230 nan 0.000 0.438 178 A N -1.605 121.216 122.820 0.003 0.000 2.119 178 A HA -0.082 4.229 4.320 -0.014 0.000 0.217 178 A C 0.944 178.546 177.584 0.030 0.000 1.153 178 A CA 0.509 52.547 52.037 0.001 0.000 0.692 178 A CB -0.610 18.378 19.000 -0.019 0.000 0.799 178 A HN 0.458 nan 8.150 nan 0.000 0.458 179 D N -0.050 120.396 120.400 0.076 0.000 2.312 179 D HA 0.199 4.830 4.640 -0.014 0.000 0.252 179 D C -1.668 174.688 176.300 0.093 0.000 1.150 179 D CA -2.139 51.916 54.000 0.092 0.000 0.870 179 D CB 1.405 42.295 40.800 0.150 0.000 1.153 179 D HN 0.060 nan 8.370 nan 0.000 0.457 180 P HA -0.040 nan 4.420 nan 0.000 0.230 180 P C 0.787 178.121 177.300 0.057 0.000 1.158 180 P CA 0.349 63.475 63.100 0.043 0.000 0.769 180 P CB 0.371 32.083 31.700 0.020 0.000 0.807 181 S N -0.857 114.893 115.700 0.083 0.000 2.607 181 S HA 0.038 4.499 4.470 -0.014 0.000 0.224 181 S C 0.811 175.492 174.600 0.134 0.000 0.969 181 S CA 0.240 58.496 58.200 0.092 0.000 0.927 181 S CB -0.540 62.720 63.200 0.100 0.000 0.772 181 S HN 0.242 nan 8.310 nan 0.000 0.533 182 N N 0.828 119.631 118.700 0.171 0.000 2.443 182 N HA 0.684 5.415 4.740 -0.014 0.000 0.293 182 N C -1.121 174.510 175.510 0.202 0.000 1.159 182 N CA -0.598 52.600 53.050 0.247 0.000 0.904 182 N CB 1.417 40.122 38.487 0.362 0.000 1.214 182 N HN 0.040 nan 8.380 nan 0.000 0.513 183 L N 0.940 122.284 121.223 0.202 0.000 2.516 183 L HA 0.527 4.858 4.340 -0.014 0.000 0.267 183 L C -1.898 175.026 176.870 0.090 0.000 0.957 183 L CA -0.373 54.557 54.840 0.150 0.000 0.860 183 L CB 0.827 42.918 42.059 0.053 0.000 1.265 183 L HN 0.449 nan 8.230 nan 0.000 0.403 184 F N 4.955 124.889 119.950 -0.026 0.000 2.391 184 F HA 0.499 5.016 4.527 -0.016 0.000 0.359 184 F C 0.267 176.019 175.800 -0.080 0.000 1.122 184 F CA -0.769 57.199 58.000 -0.053 0.000 1.120 184 F CB 1.625 40.536 39.000 -0.147 0.000 1.142 184 F HN 0.149 nan 8.300 nan 0.000 0.483 185 V N 5.627 125.540 119.914 -0.001 0.000 2.368 185 V HA 0.177 4.289 4.120 -0.014 0.000 0.266 185 V C -0.056 176.011 176.094 -0.045 0.000 1.045 185 V CA -0.594 61.641 62.300 -0.107 0.000 0.899 185 V CB 0.931 32.652 31.823 -0.171 0.000 1.006 185 V HN 0.411 nan 8.190 nan 0.000 0.470 186 V N 4.715 124.614 119.914 -0.026 0.000 2.383 186 V HA 0.316 4.427 4.120 -0.014 0.000 0.275 186 V C 0.499 176.635 176.094 0.070 0.000 1.036 186 V CA -0.015 62.302 62.300 0.029 0.000 0.889 186 V CB 1.702 33.535 31.823 0.018 0.000 0.985 186 V HN 0.851 nan 8.190 nan 0.000 0.459 187 S N 4.253 120.061 115.700 0.181 0.000 2.438 187 S HA 0.683 5.144 4.470 -0.014 0.000 0.293 187 S C -0.346 174.492 174.600 0.396 0.000 1.141 187 S CA -0.198 58.266 58.200 0.439 0.000 1.080 187 S CB 0.798 64.347 63.200 0.582 0.000 0.978 187 S HN 0.922 nan 8.310 nan 0.000 0.479 188 S N 3.896 119.824 115.700 0.380 0.000 2.560 188 S HA 0.338 4.800 4.470 -0.014 0.000 0.283 188 S C -1.868 172.773 174.600 0.068 0.000 1.141 188 S CA -0.795 57.524 58.200 0.200 0.000 0.902 188 S CB 0.942 64.142 63.200 0.000 0.000 1.104 188 S HN 0.731 nan 8.310 nan 0.000 0.454 189 D N 2.127 122.479 120.400 -0.080 0.000 2.387 189 D HA 0.512 5.143 4.640 -0.014 0.000 0.251 189 D C 0.261 176.562 176.300 0.003 0.000 1.141 189 D CA -0.112 53.924 54.000 0.061 0.000 0.987 189 D CB 0.422 41.232 40.800 0.017 0.000 1.116 189 D HN 0.350 nan 8.370 nan 0.000 0.491 190 F N -0.272 119.686 119.950 0.012 0.000 2.773 190 F HA 0.182 4.701 4.527 -0.014 0.000 0.189 190 F C 1.033 176.820 175.800 -0.022 0.000 1.212 190 F CA -0.648 57.371 58.000 0.032 0.000 0.950 190 F CB -0.166 38.871 39.000 0.061 0.000 2.157 190 F HN 0.192 nan 8.300 nan 0.000 0.590 191 C N 2.533 121.959 119.300 0.210 0.000 2.633 191 C HA 0.068 4.520 4.460 -0.014 0.000 0.415 191 C C 0.022 174.972 174.990 -0.065 0.000 1.393 191 C CA -0.208 58.879 59.018 0.115 0.000 1.700 191 C CB -1.849 26.028 27.740 0.227 0.000 2.541 191 C HN 0.391 nan 8.230 nan 0.000 0.603 192 H N 4.841 123.787 119.070 -0.207 0.000 2.724 192 H HA 0.181 4.728 4.556 -0.014 0.000 0.278 192 H C -0.547 174.737 175.328 -0.075 0.000 1.159 192 H CA -0.027 55.702 56.048 -0.532 0.000 1.254 192 H CB 0.437 29.484 29.762 -1.192 0.000 1.412 192 H HN 0.831 nan 8.280 nan 0.000 0.488 193 W N 3.212 124.619 121.300 0.179 0.000 2.520 193 W HA 0.458 5.109 4.660 -0.015 0.000 0.323 193 W C -0.081 176.727 176.519 0.483 0.000 1.062 193 W CA 0.359 57.933 57.345 0.381 0.000 1.215 193 W CB 1.496 31.102 29.460 0.244 0.000 1.340 193 W HN 0.809 nan 8.180 nan 0.000 0.516 194 G N 3.057 111.751 108.800 -0.176 0.000 2.334 194 G HA2 -0.149 3.803 3.960 -0.014 0.000 0.566 194 G HA3 -0.149 3.803 3.960 -0.014 0.000 0.566 194 G C 0.005 174.796 174.900 -0.181 0.000 1.413 194 G CA -0.537 44.415 45.100 -0.246 0.000 0.993 194 G HN 0.527 nan 8.290 nan 0.000 0.642 195 Q N -0.168 119.533 119.800 -0.164 0.000 2.077 195 Q HA -0.230 4.101 4.340 -0.014 0.000 0.206 195 Q C 2.647 178.591 176.000 -0.094 0.000 0.989 195 Q CA 2.099 57.843 55.803 -0.098 0.000 0.853 195 Q CB -0.197 28.506 28.738 -0.058 0.000 0.907 195 Q HN 0.728 nan 8.270 nan 0.000 0.418 196 R N 0.035 120.428 120.500 -0.179 0.000 2.261 196 R HA -0.131 4.200 4.340 -0.014 0.000 0.236 196 R C 1.096 177.185 176.300 -0.352 0.000 1.141 196 R CA 1.680 57.598 56.100 -0.304 0.000 1.001 196 R CB -0.421 29.596 30.300 -0.470 0.000 0.866 196 R HN 0.225 nan 8.270 nan 0.000 0.468 197 F N -0.177 119.799 119.950 0.042 0.000 2.678 197 F HA 0.407 4.926 4.527 -0.014 0.000 0.305 197 F C 0.364 176.198 175.800 0.056 0.000 1.090 197 F CA -0.781 57.259 58.000 0.067 0.000 1.272 197 F CB 0.413 39.489 39.000 0.125 0.000 1.060 197 F HN -0.170 nan 8.300 nan 0.000 0.576 198 R N -0.032 120.557 120.500 0.149 0.000 3.641 198 R HA -0.269 4.062 4.340 -0.014 0.000 0.286 198 R C -1.166 175.224 176.300 0.150 0.000 1.153 198 R CA 0.473 56.630 56.100 0.094 0.000 0.775 198 R CB -2.182 28.164 30.300 0.077 0.000 1.215 198 R HN 0.441 nan 8.270 nan 0.000 0.474 199 Y N -0.617 119.672 120.300 -0.018 0.000 2.333 199 Y HA 0.295 4.837 4.550 -0.014 0.000 0.324 199 Y C -0.388 175.321 175.900 -0.319 0.000 1.033 199 Y CA -0.548 57.523 58.100 -0.047 0.000 1.224 199 Y CB 1.535 40.023 38.460 0.047 0.000 1.120 199 Y HN 0.052 nan 8.280 nan 0.000 0.457 200 S N 5.108 120.466 115.700 -0.570 0.000 2.751 200 S HA 0.065 4.526 4.470 -0.014 0.000 0.247 200 S C -0.794 173.822 174.600 0.026 0.000 1.103 200 S CA -0.432 57.413 58.200 -0.593 0.000 1.090 200 S CB -0.509 62.547 63.200 -0.240 0.000 0.928 200 S HN 0.619 nan 8.310 nan 0.000 0.502 201 Y N 2.564 122.686 120.300 -0.297 0.000 2.717 201 Y HA 0.265 4.806 4.550 -0.014 0.000 0.330 201 Y C -0.637 175.544 175.900 0.468 0.000 1.217 201 Y CA -0.061 58.059 58.100 0.033 0.000 1.506 201 Y CB 0.137 38.533 38.460 -0.106 0.000 1.268 201 Y HN 0.395 nan 8.280 nan 0.000 0.561 202 Y N 6.965 126.998 120.300 -0.445 0.000 2.344 202 Y HA 0.259 4.800 4.550 -0.015 0.000 0.328 202 Y C -1.459 174.133 175.900 -0.513 0.000 1.067 202 Y CA -1.896 55.988 58.100 -0.359 0.000 1.247 202 Y CB 0.495 38.920 38.460 -0.059 0.000 1.113 202 Y HN 0.709 nan 8.280 nan 0.000 0.465 203 D N 4.563 124.503 120.400 -0.766 0.000 2.352 203 D HA 0.074 4.705 4.640 -0.014 0.000 0.245 203 D C 0.819 176.695 176.300 -0.706 0.000 1.224 203 D CA 0.049 53.702 54.000 -0.577 0.000 0.879 203 D CB 0.864 41.520 40.800 -0.240 0.000 1.057 203 D HN 0.852 nan 8.370 nan 0.000 0.491 204 E N 1.157 120.892 120.200 -0.775 0.000 2.481 204 E HA -0.103 4.239 4.350 -0.014 0.000 0.195 204 E C 1.260 177.637 176.600 -0.371 0.000 1.047 204 E CA 0.324 56.256 56.400 -0.779 0.000 0.867 204 E CB -0.018 29.225 29.700 -0.763 0.000 0.858 204 E HN 0.283 nan 8.360 nan 0.000 0.513 205 S N 0.101 115.629 115.700 -0.286 0.000 2.547 205 S HA -0.095 4.366 4.470 -0.014 0.000 0.235 205 S C 1.651 176.116 174.600 -0.224 0.000 0.980 205 S CA 0.437 58.514 58.200 -0.206 0.000 0.941 205 S CB -0.056 63.047 63.200 -0.163 0.000 0.763 205 S HN 0.168 nan 8.310 nan 0.000 0.532 206 Q N 0.711 120.347 119.800 -0.274 0.000 2.356 206 Q HA 0.373 4.705 4.340 -0.014 0.000 0.205 206 Q C 1.382 177.260 176.000 -0.203 0.000 0.901 206 Q CA 0.705 56.354 55.803 -0.256 0.000 0.938 206 Q CB 0.555 29.122 28.738 -0.284 0.000 1.081 206 Q HN 0.711 nan 8.270 nan 0.000 0.517 207 G N 0.793 109.480 108.800 -0.187 0.000 2.541 207 G HA2 -0.191 3.760 3.960 -0.014 0.000 0.208 207 G HA3 -0.191 3.760 3.960 -0.014 0.000 0.208 207 G C -0.764 174.072 174.900 -0.107 0.000 1.191 207 G CA -0.559 44.447 45.100 -0.157 0.000 1.217 207 G HN 0.182 nan 8.290 nan 0.000 0.566 208 E N 0.469 120.528 120.200 -0.234 0.000 2.374 208 E HA 0.622 4.963 4.350 -0.014 0.000 0.260 208 E C 1.844 178.274 176.600 -0.284 0.000 1.101 208 E CA -0.082 56.145 56.400 -0.287 0.000 0.907 208 E CB 0.777 30.137 29.700 -0.567 0.000 1.014 208 E HN 0.386 nan 8.360 nan 0.000 0.427 209 I N 1.817 122.128 120.570 -0.432 0.000 2.145 209 I HA -0.393 3.768 4.170 -0.014 0.000 0.244 209 I C 1.929 177.760 176.117 -0.476 0.000 1.075 209 I CA 1.863 62.755 61.300 -0.681 0.000 1.332 209 I CB -0.535 36.740 38.000 -1.209 0.000 1.033 209 I HN 0.700 nan 8.210 nan 0.000 0.410 210 Y N 0.657 120.724 120.300 -0.388 0.000 2.333 210 Y HA -0.123 4.418 4.550 -0.015 0.000 0.290 210 Y C 2.381 178.206 175.900 -0.124 0.000 1.144 210 Y CA 0.771 58.714 58.100 -0.260 0.000 1.228 210 Y CB -0.678 37.664 38.460 -0.196 0.000 0.985 210 Y HN -0.060 nan 8.280 nan 0.000 0.542 211 R N 0.558 120.738 120.500 -0.532 0.000 2.115 211 R HA -0.080 4.251 4.340 -0.014 0.000 0.226 211 R C 2.626 178.854 176.300 -0.120 0.000 1.100 211 R CA 1.075 56.991 56.100 -0.307 0.000 0.980 211 R CB -1.053 29.009 30.300 -0.396 0.000 0.875 211 R HN 0.517 nan 8.270 nan 0.000 0.445 212 S N 0.822 116.455 115.700 -0.112 0.000 2.368 212 S HA -0.059 4.402 4.470 -0.014 0.000 0.225 212 S C 2.053 176.694 174.600 0.068 0.000 1.030 212 S CA 0.848 59.040 58.200 -0.014 0.000 0.999 212 S CB -0.094 63.133 63.200 0.045 0.000 0.844 212 S HN 0.217 nan 8.310 nan 0.000 0.459 213 I N 1.342 121.912 120.570 0.000 0.000 2.226 213 I HA -0.158 4.004 4.170 -0.014 0.000 0.245 213 I C 2.720 178.903 176.117 0.110 0.000 1.100 213 I CA 1.737 63.085 61.300 0.080 0.000 1.374 213 I CB -0.446 37.550 38.000 -0.006 0.000 1.057 213 I HN 0.487 nan 8.210 nan 0.000 0.413 214 E N 0.569 120.822 120.200 0.089 0.000 2.038 214 E HA -0.349 3.992 4.350 -0.014 0.000 0.195 214 E C 2.208 178.727 176.600 -0.134 0.000 1.000 214 E CA 1.870 58.263 56.400 -0.012 0.000 0.803 214 E CB -0.145 29.577 29.700 0.036 0.000 0.750 214 E HN 0.535 nan 8.360 nan 0.000 0.448 215 H N 0.505 119.505 119.070 -0.116 0.000 2.319 215 H HA -0.147 4.400 4.556 -0.014 0.000 0.297 215 H C 2.204 177.476 175.328 -0.093 0.000 1.097 215 H CA 2.063 58.043 56.048 -0.113 0.000 1.285 215 H CB -0.356 29.360 29.762 -0.076 0.000 1.368 215 H HN 0.209 nan 8.280 nan 0.000 0.495 216 L N -0.035 121.196 121.223 0.013 0.000 2.012 216 L HA -0.224 4.107 4.340 -0.014 0.000 0.210 216 L C 1.814 178.668 176.870 -0.027 0.000 1.073 216 L CA 1.967 56.809 54.840 0.002 0.000 0.748 216 L CB -0.347 41.838 42.059 0.210 0.000 0.891 216 L HN 0.439 nan 8.230 nan 0.000 0.431 217 D N -0.189 120.179 120.400 -0.053 0.000 2.077 217 D HA -0.179 4.452 4.640 -0.014 0.000 0.196 217 D C 2.162 178.235 176.300 -0.378 0.000 0.986 217 D CA 1.092 55.021 54.000 -0.119 0.000 0.829 217 D CB -0.077 40.633 40.800 -0.150 0.000 0.983 217 D HN 0.203 nan 8.370 nan 0.000 0.453 218 K N 0.613 120.699 120.400 -0.524 0.000 2.211 218 K HA -0.114 4.197 4.320 -0.014 0.000 0.204 218 K C 2.184 178.526 176.600 -0.431 0.000 1.047 218 K CA 0.742 56.703 56.287 -0.543 0.000 0.935 218 K CB -0.233 31.973 32.500 -0.490 0.000 0.728 218 K HN 0.400 nan 8.250 nan 0.000 0.452 219 M N -2.055 117.289 119.600 -0.426 0.000 2.288 219 M HA 0.070 4.541 4.480 -0.014 0.000 0.266 219 M C 2.015 178.026 176.300 -0.483 0.000 1.072 219 M CA 1.763 56.829 55.300 -0.390 0.000 1.132 219 M CB -0.583 31.777 32.600 -0.399 0.000 1.386 219 M HN -0.083 nan 8.290 nan 0.000 0.432 220 G N 1.017 109.439 108.800 -0.628 0.000 2.403 220 G HA2 -0.058 3.893 3.960 -0.014 0.000 0.216 220 G HA3 -0.058 3.893 3.960 -0.014 0.000 0.216 220 G C 1.486 176.200 174.900 -0.310 0.000 1.154 220 G CA 0.562 45.094 45.100 -0.947 0.000 0.784 220 G HN 0.420 nan 8.290 nan 0.000 0.538 221 M N 0.509 119.894 119.600 -0.358 0.000 2.175 221 M HA 0.007 4.479 4.480 -0.014 0.000 0.264 221 M C 2.798 179.020 176.300 -0.130 0.000 1.063 221 M CA 1.015 56.022 55.300 -0.489 0.000 1.119 221 M CB -0.041 31.921 32.600 -1.064 0.000 1.377 221 M HN 0.258 nan 8.290 nan 0.000 0.415 222 S N 0.501 116.098 115.700 -0.171 0.000 2.383 222 S HA -0.063 4.399 4.470 -0.014 0.000 0.227 222 S C 1.698 176.283 174.600 -0.026 0.000 1.026 222 S CA 1.093 59.251 58.200 -0.071 0.000 0.981 222 S CB -0.251 62.875 63.200 -0.123 0.000 0.818 222 S HN 0.348 nan 8.310 nan 0.000 0.472 223 I N 1.116 121.643 120.570 -0.071 0.000 2.252 223 I HA -0.152 4.010 4.170 -0.014 0.000 0.245 223 I C 2.012 178.140 176.117 0.019 0.000 1.102 223 I CA 1.041 62.331 61.300 -0.016 0.000 1.385 223 I CB -0.352 37.633 38.000 -0.025 0.000 1.064 223 I HN 0.285 nan 8.210 nan 0.000 0.414 224 I N 0.611 121.195 120.570 0.024 0.000 2.194 224 I HA -0.321 3.840 4.170 -0.014 0.000 0.246 224 I C 2.316 178.388 176.117 -0.075 0.000 1.093 224 I CA 1.611 62.854 61.300 -0.095 0.000 1.355 224 I CB -0.477 37.480 38.000 -0.072 0.000 1.046 224 I HN 0.257 nan 8.210 nan 0.000 0.413 225 E N 0.316 120.571 120.200 0.091 0.000 2.333 225 E HA -0.228 4.113 4.350 -0.014 0.000 0.198 225 E C 1.642 178.286 176.600 0.073 0.000 1.007 225 E CA 0.729 57.214 56.400 0.143 0.000 0.845 225 E CB -0.017 29.812 29.700 0.216 0.000 0.766 225 E HN 0.610 nan 8.360 nan 0.000 0.507 226 Q N -0.017 119.803 119.800 0.033 0.000 2.280 226 Q HA 0.133 4.465 4.340 -0.014 0.000 0.201 226 Q C 0.087 176.090 176.000 0.004 0.000 0.890 226 Q CA -0.102 55.713 55.803 0.021 0.000 0.947 226 Q CB 0.283 29.032 28.738 0.017 0.000 1.081 226 Q HN 0.235 nan 8.270 nan 0.000 0.502 227 L N 1.787 122.998 121.223 -0.021 0.000 3.739 227 L HA -0.214 4.118 4.340 -0.014 0.000 0.442 227 L C -0.379 176.470 176.870 -0.034 0.000 1.241 227 L CA 0.339 55.150 54.840 -0.048 0.000 0.819 227 L CB -1.465 40.581 42.059 -0.021 0.000 1.679 227 L HN 0.209 nan 8.230 nan 0.000 0.889 228 D N 0.669 121.056 120.400 -0.023 0.000 2.446 228 D HA 0.296 4.927 4.640 -0.014 0.000 0.251 228 D C -1.094 175.232 176.300 0.043 0.000 1.137 228 D CA -1.914 52.093 54.000 0.013 0.000 0.890 228 D CB 1.614 42.432 40.800 0.030 0.000 1.071 228 D HN -0.029 nan 8.370 nan 0.000 0.528 229 P HA -0.129 nan 4.420 nan 0.000 0.216 229 P C 1.643 179.025 177.300 0.137 0.000 1.153 229 P CA 0.396 63.538 63.100 0.071 0.000 0.848 229 P CB 0.679 32.401 31.700 0.037 0.000 0.787 230 V N 0.573 120.541 119.914 0.090 0.000 2.287 230 V HA -0.211 3.900 4.120 -0.014 0.000 0.248 230 V C 3.000 179.151 176.094 0.095 0.000 1.053 230 V CA 2.516 64.865 62.300 0.080 0.000 1.027 230 V CB -1.558 30.294 31.823 0.050 0.000 0.646 230 V HN 0.236 nan 8.190 nan 0.000 0.447 231 S N -1.072 114.687 115.700 0.099 0.000 2.382 231 S HA -0.196 4.266 4.470 -0.014 0.000 0.228 231 S C 1.854 176.546 174.600 0.153 0.000 1.027 231 S CA 1.791 60.052 58.200 0.101 0.000 0.991 231 S CB -0.412 62.836 63.200 0.079 0.000 0.823 231 S HN 0.568 nan 8.310 nan 0.000 0.469 232 F N 1.720 121.688 119.950 0.029 0.000 2.113 232 F HA 0.002 4.520 4.527 -0.014 0.000 0.297 232 F C 2.708 178.576 175.800 0.114 0.000 1.103 232 F CA 1.752 59.785 58.000 0.055 0.000 1.248 232 F CB -0.995 38.005 39.000 0.000 0.000 0.999 232 F HN 0.260 nan 8.300 nan 0.000 0.475 233 S N 0.163 115.970 115.700 0.177 0.000 2.374 233 S HA -0.281 4.181 4.470 -0.014 0.000 0.227 233 S C 1.827 176.399 174.600 -0.047 0.000 1.037 233 S CA 2.158 60.385 58.200 0.044 0.000 1.024 233 S CB -0.833 62.422 63.200 0.092 0.000 0.861 233 S HN 0.651 nan 8.310 nan 0.000 0.456 234 N N -1.138 117.561 118.700 -0.002 0.000 2.270 234 N HA -0.082 4.650 4.740 -0.014 0.000 0.181 234 N C 1.633 177.111 175.510 -0.054 0.000 1.016 234 N CA 1.173 54.204 53.050 -0.032 0.000 0.870 234 N CB -0.263 38.226 38.487 0.002 0.000 0.979 234 N HN 0.609 nan 8.380 nan 0.000 0.431 235 Y N 1.972 122.179 120.300 -0.155 0.000 2.224 235 Y HA -0.118 4.423 4.550 -0.015 0.000 0.289 235 Y C 1.870 177.628 175.900 -0.236 0.000 1.146 235 Y CA 1.238 59.255 58.100 -0.139 0.000 1.182 235 Y CB -0.257 38.094 38.460 -0.182 0.000 0.983 235 Y HN -0.014 nan 8.280 nan 0.000 0.524 236 L N 0.131 121.103 121.223 -0.419 0.000 2.056 236 L HA -0.190 4.141 4.340 -0.014 0.000 0.207 236 L C 2.326 178.835 176.870 -0.600 0.000 1.078 236 L CA 1.635 56.151 54.840 -0.539 0.000 0.749 236 L CB -0.461 41.353 42.059 -0.409 0.000 0.901 236 L HN 0.133 nan 8.230 nan 0.000 0.433 237 K N -0.222 119.903 120.400 -0.458 0.000 2.211 237 K HA -0.160 4.151 4.320 -0.014 0.000 0.203 237 K C 2.102 178.316 176.600 -0.644 0.000 1.050 237 K CA 0.864 56.854 56.287 -0.496 0.000 0.945 237 K CB 0.053 32.422 32.500 -0.219 0.000 0.732 237 K HN 0.170 nan 8.250 nan 0.000 0.451 238 K N -0.176 119.892 120.400 -0.555 0.000 2.098 238 K HA -0.041 4.270 4.320 -0.014 0.000 0.203 238 K C 0.867 177.038 176.600 -0.715 0.000 1.051 238 K CA 1.102 57.032 56.287 -0.596 0.000 0.957 238 K CB 0.299 32.419 32.500 -0.633 0.000 0.738 238 K HN 0.154 nan 8.250 nan 0.000 0.447 239 Y N -1.428 118.566 120.300 -0.511 0.000 2.500 239 Y HA 0.190 4.731 4.550 -0.015 0.000 0.246 239 Y C -0.450 175.357 175.900 -0.155 0.000 1.146 239 Y CA -0.439 57.419 58.100 -0.404 0.000 1.230 239 Y CB 0.306 38.399 38.460 -0.611 0.000 1.214 239 Y HN 0.156 nan 8.280 nan 0.000 0.526 240 H N 0.154 119.144 119.070 -0.134 0.000 2.690 240 H HA -0.272 4.276 4.556 -0.014 0.000 0.309 240 H C 0.292 175.468 175.328 -0.254 0.000 1.138 240 H CA 0.692 56.666 56.048 -0.123 0.000 1.142 240 H CB -1.816 27.955 29.762 0.014 0.000 1.410 240 H HN 0.498 nan 8.280 nan 0.000 0.409 241 N N 1.009 119.542 118.700 -0.278 0.000 2.356 241 N HA -0.028 4.703 4.740 -0.014 0.000 0.252 241 N C 0.359 175.619 175.510 -0.415 0.000 1.241 241 N CA 0.730 53.552 53.050 -0.381 0.000 0.861 241 N CB 0.542 38.929 38.487 -0.166 0.000 1.075 241 N HN 0.411 nan 8.380 nan 0.000 0.461 242 T N 2.485 116.710 114.554 -0.548 0.000 4.313 242 T HA 0.245 4.586 4.350 -0.014 0.000 0.272 242 T C 0.530 175.148 174.700 -0.136 0.000 1.298 242 T CA -0.377 61.506 62.100 -0.362 0.000 1.124 242 T CB -0.884 67.737 68.868 -0.412 0.000 1.352 242 T HN 0.315 nan 8.240 nan 0.000 1.013 243 I N 1.569 122.060 120.570 -0.132 0.000 2.308 243 I HA 0.126 4.287 4.170 -0.014 0.000 0.293 243 I C 1.756 177.804 176.117 -0.116 0.000 1.078 243 I CA -0.807 60.424 61.300 -0.115 0.000 1.292 243 I CB 0.393 38.315 38.000 -0.130 0.000 1.423 243 I HN 0.540 nan 8.210 nan 0.000 0.493 244 C N 4.842 124.111 119.300 -0.053 0.000 2.349 244 C HA -0.197 4.254 4.460 -0.014 0.000 0.274 244 C C 2.267 177.260 174.990 0.004 0.000 1.178 244 C CA 1.913 60.923 59.018 -0.015 0.000 1.769 244 C CB -0.903 26.979 27.740 0.237 0.000 2.047 244 C HN 0.986 nan 8.230 nan 0.000 0.448 245 G N -0.309 108.510 108.800 0.031 0.000 3.562 245 G HA2 0.207 4.158 3.960 -0.014 0.000 0.279 245 G HA3 0.207 4.158 3.960 -0.014 0.000 0.279 245 G C 1.120 176.005 174.900 -0.026 0.000 1.314 245 G CA 0.066 45.190 45.100 0.040 0.000 1.189 245 G HN 0.821 nan 8.290 nan 0.000 0.562 246 R N -1.190 119.263 120.500 -0.078 0.000 2.241 246 R HA -0.030 4.302 4.340 -0.014 0.000 0.224 246 R C 1.570 177.790 176.300 -0.133 0.000 1.101 246 R CA 1.121 57.191 56.100 -0.049 0.000 0.995 246 R CB -0.419 29.807 30.300 -0.123 0.000 0.870 246 R HN 0.374 nan 8.270 nan 0.000 0.463 247 H N 0.541 119.649 119.070 0.063 0.000 2.344 247 H HA 0.137 4.684 4.556 -0.015 0.000 0.307 247 H C -0.675 174.667 175.328 0.023 0.000 1.057 247 H CA 0.446 56.523 56.048 0.048 0.000 1.373 247 H CB -1.192 28.585 29.762 0.025 0.000 1.421 247 H HN 0.126 nan 8.280 nan 0.000 0.532 248 P HA -0.157 nan 4.420 nan 0.000 0.216 248 P C 1.733 179.026 177.300 -0.011 0.000 1.154 248 P CA 1.342 64.473 63.100 0.051 0.000 0.865 248 P CB -0.209 31.523 31.700 0.053 0.000 0.789 249 I N -1.228 119.303 120.570 -0.066 0.000 2.252 249 I HA -0.164 3.997 4.170 -0.014 0.000 0.245 249 I C 2.536 178.509 176.117 -0.239 0.000 1.102 249 I CA 1.695 62.864 61.300 -0.218 0.000 1.385 249 I CB -1.238 36.543 38.000 -0.365 0.000 1.064 249 I HN 0.013 nan 8.210 nan 0.000 0.414 250 G N 0.723 109.463 108.800 -0.101 0.000 2.446 250 G HA2 -0.209 3.742 3.960 -0.014 0.000 0.217 250 G HA3 -0.209 3.742 3.960 -0.014 0.000 0.217 250 G C 1.721 176.634 174.900 0.022 0.000 1.168 250 G CA 0.987 46.084 45.100 -0.003 0.000 0.771 250 G HN 0.223 nan 8.290 nan 0.000 0.551 251 V N 0.823 120.776 119.914 0.066 0.000 2.231 251 V HA -0.200 3.911 4.120 -0.014 0.000 0.248 251 V C 2.717 178.825 176.094 0.024 0.000 1.054 251 V CA 1.908 64.276 62.300 0.113 0.000 1.015 251 V CB -0.654 31.269 31.823 0.168 0.000 0.638 251 V HN 0.365 nan 8.190 nan 0.000 0.444 252 L N -0.364 120.822 121.223 -0.063 0.000 1.990 252 L HA -0.199 4.133 4.340 -0.014 0.000 0.213 252 L C 2.233 179.014 176.870 -0.147 0.000 1.072 252 L CA 1.978 56.730 54.840 -0.146 0.000 0.755 252 L CB -0.656 41.303 42.059 -0.166 0.000 0.889 252 L HN 0.224 nan 8.230 nan 0.000 0.432 253 L N -0.508 120.618 121.223 -0.162 0.000 2.079 253 L HA -0.229 4.103 4.340 -0.014 0.000 0.210 253 L C 2.399 179.223 176.870 -0.077 0.000 1.081 253 L CA 1.259 56.010 54.840 -0.149 0.000 0.752 253 L CB -0.739 41.202 42.059 -0.197 0.000 0.896 253 L HN 0.443 nan 8.230 nan 0.000 0.433 254 N N 0.046 118.723 118.700 -0.038 0.000 2.171 254 N HA -0.112 4.619 4.740 -0.014 0.000 0.184 254 N C 1.914 177.415 175.510 -0.015 0.000 1.021 254 N CA 1.407 54.454 53.050 -0.005 0.000 0.854 254 N CB -0.047 38.462 38.487 0.036 0.000 0.994 254 N HN 0.287 nan 8.380 nan 0.000 0.426 255 A N 1.480 124.285 122.820 -0.025 0.000 1.940 255 A HA -0.105 4.206 4.320 -0.014 0.000 0.219 255 A C 2.290 179.825 177.584 -0.081 0.000 1.176 255 A CA 0.976 52.980 52.037 -0.055 0.000 0.631 255 A CB -0.633 18.296 19.000 -0.118 0.000 0.814 255 A HN 0.213 nan 8.150 nan 0.000 0.446 256 I N 0.174 120.689 120.570 -0.092 0.000 2.202 256 I HA -0.235 3.926 4.170 -0.014 0.000 0.242 256 I C 2.861 178.950 176.117 -0.046 0.000 1.091 256 I CA 1.844 63.099 61.300 -0.076 0.000 1.368 256 I CB -0.628 37.324 38.000 -0.079 0.000 1.058 256 I HN 0.541 nan 8.210 nan 0.000 0.410 257 T N -1.833 112.698 114.554 -0.038 0.000 2.867 257 T HA -0.197 4.144 4.350 -0.014 0.000 0.268 257 T C 1.690 176.378 174.700 -0.020 0.000 1.057 257 T CA 1.348 63.434 62.100 -0.023 0.000 1.136 257 T CB -0.303 68.556 68.868 -0.015 0.000 0.874 257 T HN 0.207 nan 8.240 nan 0.000 0.466 258 E N 1.430 121.616 120.200 -0.024 0.000 2.153 258 E HA -0.009 4.333 4.350 -0.014 0.000 0.194 258 E C 1.937 178.523 176.600 -0.024 0.000 0.988 258 E CA 0.972 57.360 56.400 -0.021 0.000 0.811 258 E CB -0.605 29.083 29.700 -0.020 0.000 0.746 258 E HN 0.651 nan 8.360 nan 0.000 0.466 259 L N -0.216 120.988 121.223 -0.030 0.000 2.270 259 L HA -0.003 4.328 4.340 -0.014 0.000 0.210 259 L C 2.492 179.351 176.870 -0.018 0.000 1.104 259 L CA 0.609 55.433 54.840 -0.028 0.000 0.804 259 L CB -0.391 41.646 42.059 -0.037 0.000 0.937 259 L HN 0.137 nan 8.230 nan 0.000 0.450 260 Q N 0.627 120.418 119.800 -0.016 0.000 2.124 260 Q HA -0.219 4.112 4.340 -0.014 0.000 0.202 260 Q C 2.087 178.082 176.000 -0.009 0.000 0.977 260 Q CA 1.378 57.176 55.803 -0.009 0.000 0.850 260 Q CB -0.036 28.697 28.738 -0.008 0.000 0.901 260 Q HN 0.396 nan 8.270 nan 0.000 0.429 261 K N 0.454 120.847 120.400 -0.011 0.000 2.218 261 K HA -0.124 4.187 4.320 -0.014 0.000 0.205 261 K C 0.641 177.234 176.600 -0.010 0.000 1.046 261 K CA 0.965 57.246 56.287 -0.011 0.000 0.933 261 K CB 0.097 32.590 32.500 -0.012 0.000 0.728 261 K HN 0.173 nan 8.250 nan 0.000 0.454 262 N N -0.768 117.925 118.700 -0.011 0.000 2.273 262 N HA 0.095 4.827 4.740 -0.014 0.000 0.231 262 N C 0.450 175.956 175.510 -0.007 0.000 1.134 262 N CA 0.662 53.706 53.050 -0.011 0.000 0.856 262 N CB 1.332 39.811 38.487 -0.014 0.000 1.068 262 N HN 0.280 nan 8.380 nan 0.000 0.510 263 G N 0.604 109.401 108.800 -0.006 0.000 2.179 263 G HA2 -0.309 3.642 3.960 -0.014 0.000 0.260 263 G HA3 -0.309 3.642 3.960 -0.014 0.000 0.260 263 G C 0.184 175.085 174.900 0.002 0.000 0.977 263 G CA -0.090 45.008 45.100 -0.003 0.000 0.641 263 G HN 0.280 nan 8.290 nan 0.000 0.533 264 M N 0.737 120.339 119.600 0.003 0.000 2.245 264 M HA 0.185 4.656 4.480 -0.014 0.000 0.344 264 M C 0.516 176.830 176.300 0.022 0.000 1.170 264 M CA 0.538 55.845 55.300 0.011 0.000 1.135 264 M CB 0.321 32.923 32.600 0.003 0.000 1.574 264 M HN 0.235 nan 8.290 nan 0.000 0.452 265 N N 3.820 122.549 118.700 0.048 0.000 2.408 265 N HA 0.606 5.337 4.740 -0.014 0.000 0.280 265 N C -1.387 174.220 175.510 0.161 0.000 1.002 265 N CA -0.397 52.694 53.050 0.068 0.000 0.907 265 N CB 1.191 39.704 38.487 0.044 0.000 1.161 265 N HN 0.505 nan 8.380 nan 0.000 0.488 266 M N 1.098 120.785 119.600 0.144 0.000 2.433 266 M HA 0.324 4.796 4.480 -0.014 0.000 0.290 266 M C -0.883 175.520 176.300 0.171 0.000 1.173 266 M CA -0.920 54.495 55.300 0.190 0.000 0.905 266 M CB 2.247 34.892 32.600 0.075 0.000 1.692 266 M HN 0.361 nan 8.290 nan 0.000 0.462 267 S N 1.366 117.199 115.700 0.221 0.000 2.500 267 S HA 0.758 5.219 4.470 -0.014 0.000 0.301 267 S C -1.260 173.394 174.600 0.089 0.000 1.092 267 S CA -0.689 57.598 58.200 0.146 0.000 1.030 267 S CB 1.700 64.990 63.200 0.150 0.000 1.031 267 S HN 0.629 nan 8.310 nan 0.000 0.483 268 F N 2.052 121.972 119.950 -0.051 0.000 2.422 268 F HA 0.699 5.217 4.527 -0.015 0.000 0.333 268 F C -0.078 175.649 175.800 -0.123 0.000 1.095 268 F CA -0.040 57.882 58.000 -0.130 0.000 1.038 268 F CB 1.827 40.715 39.000 -0.185 0.000 1.156 268 F HN 0.687 nan 8.300 nan 0.000 0.483 269 S N 5.152 120.566 115.700 -0.475 0.000 2.614 269 S HA 0.469 4.930 4.470 -0.014 0.000 0.288 269 S C -1.114 173.286 174.600 -0.334 0.000 1.137 269 S CA -0.465 57.617 58.200 -0.196 0.000 0.992 269 S CB 0.722 63.831 63.200 -0.152 0.000 1.026 269 S HN 0.445 nan 8.310 nan 0.000 0.486 270 F N 3.002 123.008 119.950 0.093 0.000 2.443 270 F HA 0.268 4.787 4.527 -0.014 0.000 0.353 270 F C 1.035 176.826 175.800 -0.016 0.000 1.101 270 F CA -0.355 57.694 58.000 0.083 0.000 1.226 270 F CB 0.604 39.655 39.000 0.085 0.000 1.140 270 F HN 0.405 nan 8.300 nan 0.000 0.557 271 L N 1.787 123.092 121.223 0.137 0.000 2.642 271 L HA 0.226 4.558 4.340 -0.014 0.000 0.233 271 L C -0.044 176.798 176.870 -0.046 0.000 1.077 271 L CA 0.433 55.299 54.840 0.043 0.000 0.879 271 L CB -0.962 41.124 42.059 0.044 0.000 1.151 271 L HN 0.665 nan 8.230 nan 0.000 0.495 272 N N -1.101 117.581 118.700 -0.031 0.000 2.484 272 N HA 0.308 5.040 4.740 -0.014 0.000 0.269 272 N C -1.767 173.768 175.510 0.041 0.000 1.237 272 N CA -0.477 52.472 53.050 -0.168 0.000 0.838 272 N CB 1.800 39.922 38.487 -0.607 0.000 1.593 272 N HN -0.051 nan 8.380 nan 0.000 0.485 273 Y N 1.627 121.853 120.300 -0.123 0.000 2.386 273 Y HA 0.759 5.300 4.550 -0.015 0.000 0.334 273 Y C -1.531 174.338 175.900 -0.051 0.000 1.002 273 Y CA -0.545 57.492 58.100 -0.104 0.000 1.068 273 Y CB 1.462 39.830 38.460 -0.153 0.000 1.203 273 Y HN 0.766 nan 8.280 nan 0.000 0.443 274 A N 5.184 127.635 122.820 -0.615 0.000 2.515 274 A HA 0.745 5.056 4.320 -0.014 0.000 0.296 274 A C -1.720 175.532 177.584 -0.555 0.000 1.094 274 A CA -0.880 50.907 52.037 -0.417 0.000 0.718 274 A CB 2.120 21.087 19.000 -0.055 0.000 1.307 274 A HN 0.755 nan 8.150 nan 0.000 0.408 275 Q N 0.249 119.841 119.800 -0.346 0.000 2.356 275 Q HA 0.379 4.710 4.340 -0.014 0.000 0.270 275 Q C 0.916 176.834 176.000 -0.137 0.000 1.058 275 Q CA -0.074 55.537 55.803 -0.321 0.000 0.802 275 Q CB 2.097 30.679 28.738 -0.260 0.000 1.303 275 Q HN 0.997 nan 8.270 nan 0.000 0.444 276 S N 0.951 116.560 115.700 -0.151 0.000 2.383 276 S HA -0.131 4.331 4.470 -0.014 0.000 0.229 276 S C 0.808 175.393 174.600 -0.026 0.000 1.030 276 S CA 1.334 59.531 58.200 -0.005 0.000 1.002 276 S CB -0.054 63.075 63.200 -0.119 0.000 0.829 276 S HN 0.649 nan 8.310 nan 0.000 0.467 277 S N -1.048 114.605 115.700 -0.079 0.000 2.672 277 S HA 0.518 4.979 4.470 -0.014 0.000 0.271 277 S C -1.713 172.799 174.600 -0.146 0.000 1.171 277 S CA -1.141 57.008 58.200 -0.086 0.000 0.817 277 S CB 1.325 64.493 63.200 -0.054 0.000 1.150 277 S HN 0.291 nan 8.310 nan 0.000 0.478 278 Q N 0.393 120.068 119.800 -0.209 0.000 2.400 278 Q HA 0.446 4.778 4.340 -0.014 0.000 0.255 278 Q C -1.069 174.807 176.000 -0.207 0.000 1.008 278 Q CA -0.569 55.028 55.803 -0.343 0.000 0.841 278 Q CB 0.967 29.258 28.738 -0.745 0.000 1.220 278 Q HN 0.689 nan 8.270 nan 0.000 0.474 279 C N 2.577 121.795 119.300 -0.137 0.000 2.648 279 C HA 0.124 4.575 4.460 -0.014 0.000 0.415 279 C C 1.524 176.414 174.990 -0.166 0.000 1.366 279 C CA -0.018 58.895 59.018 -0.175 0.000 1.756 279 C CB -0.355 27.145 27.740 -0.399 0.000 2.549 279 C HN 0.922 nan 8.230 nan 0.000 0.597 280 R N 1.278 121.683 120.500 -0.159 0.000 2.383 280 R HA 0.122 4.454 4.340 -0.014 0.000 0.205 280 R C 0.005 176.155 176.300 -0.251 0.000 0.875 280 R CA 0.227 56.235 56.100 -0.154 0.000 1.039 280 R CB 0.225 30.498 30.300 -0.045 0.000 1.267 280 R HN 0.845 nan 8.270 nan 0.000 0.635 281 N N -1.695 116.893 118.700 -0.188 0.000 2.701 281 N HA 0.148 4.879 4.740 -0.014 0.000 0.290 281 N C -0.300 175.156 175.510 -0.090 0.000 1.338 281 N CA -0.847 52.094 53.050 -0.183 0.000 0.799 281 N CB -0.027 38.462 38.487 0.003 0.000 1.491 281 N HN -0.099 nan 8.380 nan 0.000 0.540 282 W N -0.150 121.220 121.300 0.117 0.000 2.465 282 W HA -0.015 4.636 4.660 -0.015 0.000 0.268 282 W C 1.639 178.237 176.519 0.133 0.000 1.242 282 W CA 0.332 57.782 57.345 0.174 0.000 1.248 282 W CB -0.119 29.389 29.460 0.079 0.000 1.118 282 W HN 0.536 nan 8.180 nan 0.000 0.587 283 Q N -0.068 119.896 119.800 0.273 0.000 2.425 283 Q HA 0.036 4.368 4.340 -0.014 0.000 0.204 283 Q C -0.321 175.771 176.000 0.153 0.000 0.933 283 Q CA 0.671 56.576 55.803 0.171 0.000 0.939 283 Q CB -0.410 28.397 28.738 0.114 0.000 1.044 283 Q HN 0.164 nan 8.270 nan 0.000 0.513 284 D N 2.510 123.024 120.400 0.191 0.000 2.358 284 D HA 0.303 4.934 4.640 -0.014 0.000 0.244 284 D C -0.019 176.467 176.300 0.310 0.000 1.163 284 D CA 0.172 54.276 54.000 0.174 0.000 0.945 284 D CB 1.239 42.091 40.800 0.085 0.000 1.152 284 D HN 0.192 nan 8.370 nan 0.000 0.451 285 S N -1.098 114.749 115.700 0.244 0.000 2.537 285 S HA 0.745 5.207 4.470 -0.014 0.000 0.270 285 S C -0.941 173.810 174.600 0.253 0.000 1.142 285 S CA -0.775 57.634 58.200 0.348 0.000 0.870 285 S CB 1.481 64.812 63.200 0.218 0.000 1.112 285 S HN 0.467 nan 8.310 nan 0.000 0.466 286 S N 0.388 116.280 115.700 0.320 0.000 2.625 286 S HA 0.836 5.297 4.470 -0.014 0.000 0.271 286 S C -1.400 173.232 174.600 0.052 0.000 1.161 286 S CA -0.837 57.437 58.200 0.123 0.000 0.820 286 S CB 1.107 64.310 63.200 0.005 0.000 1.137 286 S HN 1.193 nan 8.310 nan 0.000 0.470 287 V N 1.470 121.260 119.914 -0.205 0.000 2.604 287 V HA 0.673 4.785 4.120 -0.014 0.000 0.305 287 V C -0.226 175.397 176.094 -0.786 0.000 1.043 287 V CA -0.582 61.405 62.300 -0.523 0.000 0.888 287 V CB 1.917 33.387 31.823 -0.588 0.000 0.995 287 V HN 0.992 nan 8.190 nan 0.000 0.429 288 S N 3.259 118.567 115.700 -0.654 0.000 2.578 288 S HA 0.787 5.249 4.470 -0.014 0.000 0.283 288 S C -1.275 172.954 174.600 -0.619 0.000 1.195 288 S CA -0.397 57.446 58.200 -0.595 0.000 1.050 288 S CB 0.844 63.972 63.200 -0.119 0.000 1.012 288 S HN 0.552 nan 8.310 nan 0.000 0.511 289 Y N 0.213 120.446 120.300 -0.112 0.000 2.406 289 Y HA 0.692 5.233 4.550 -0.015 0.000 0.340 289 Y C 0.015 175.918 175.900 0.005 0.000 0.975 289 Y CA -1.074 57.046 58.100 0.034 0.000 1.056 289 Y CB 1.343 39.808 38.460 0.009 0.000 1.210 289 Y HN 0.764 nan 8.280 nan 0.000 0.448 290 A N 1.755 124.769 122.820 0.323 0.000 2.401 290 A HA 0.985 5.296 4.320 -0.014 0.000 0.310 290 A C -1.205 176.632 177.584 0.422 0.000 1.075 290 A CA -0.622 51.545 52.037 0.218 0.000 0.746 290 A CB 1.216 20.044 19.000 -0.286 0.000 1.277 290 A HN 1.004 nan 8.150 nan 0.000 0.425 291 A N 0.682 123.731 122.820 0.381 0.000 2.374 291 A HA 0.890 5.201 4.320 -0.014 0.000 0.305 291 A C -0.035 177.705 177.584 0.261 0.000 1.053 291 A CA 0.052 52.275 52.037 0.309 0.000 0.726 291 A CB 1.403 20.513 19.000 0.183 0.000 1.229 291 A HN 2.155 nan 8.150 nan 0.000 0.431 292 G N -0.234 108.620 108.800 0.090 0.000 2.690 292 G HA2 0.817 4.769 3.960 -0.014 0.000 0.291 292 G HA3 0.817 4.769 3.960 -0.014 0.000 0.291 292 G C -0.906 173.622 174.900 -0.619 0.000 1.403 292 G CA 0.105 45.007 45.100 -0.331 0.000 0.864 292 G HN 1.675 nan 8.290 nan 0.000 0.480 293 A N -0.154 122.018 122.820 -1.080 0.000 2.374 293 A HA 0.781 5.092 4.320 -0.014 0.000 0.317 293 A C -1.158 175.685 177.584 -1.236 0.000 1.094 293 A CA -0.622 50.887 52.037 -0.879 0.000 0.765 293 A CB 1.888 20.605 19.000 -0.471 0.000 1.268 293 A HN 1.330 nan 8.150 nan 0.000 0.438 294 L N 1.635 122.502 121.223 -0.593 0.000 2.307 294 L HA 0.731 5.062 4.340 -0.014 0.000 0.282 294 L C -0.255 176.489 176.870 -0.209 0.000 1.051 294 L CA 0.468 55.164 54.840 -0.239 0.000 0.804 294 L CB 1.675 43.785 42.059 0.084 0.000 1.197 294 L HN 0.680 nan 8.230 nan 0.000 0.431 295 T N 3.440 117.881 114.554 -0.189 0.000 2.847 295 T HA 0.479 4.820 4.350 -0.014 0.000 0.291 295 T C -0.465 174.060 174.700 -0.291 0.000 0.998 295 T CA -0.597 61.346 62.100 -0.262 0.000 0.967 295 T CB 1.207 69.867 68.868 -0.347 0.000 0.954 295 T HN 0.322 nan 8.240 nan 0.000 0.441 296 V N 4.254 124.034 119.914 -0.224 0.000 2.488 296 V HA 0.275 4.386 4.120 -0.014 0.000 0.277 296 V C 0.066 176.027 176.094 -0.221 0.000 1.046 296 V CA -0.255 61.959 62.300 -0.144 0.000 0.986 296 V CB -0.063 31.718 31.823 -0.070 0.000 0.989 296 V HN 0.857 nan 8.190 nan 0.000 0.475 297 H N 0.000 119.056 119.070 -0.023 0.000 2.539 297 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 297 H CA 0.000 56.036 56.048 -0.020 0.000 1.023 297 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496