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 2qdk_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQXXXXXXX XXXXXSHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.511 174.600 -0.149 0.000 1.055 4 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 4 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 5 D N 1.561 121.882 120.400 -0.132 0.000 2.349 5 D HA 0.140 4.780 4.640 0.000 0.000 0.215 5 D C 0.967 177.125 176.300 -0.235 0.000 1.016 5 D CA 1.157 55.064 54.000 -0.155 0.000 0.870 5 D CB 0.437 41.181 40.800 -0.093 0.000 0.917 5 D HN 0.529 nan 8.370 nan 0.000 0.524 6 V N -3.428 116.338 119.914 -0.247 0.000 3.141 6 V HA 0.438 4.558 4.120 0.000 0.000 0.312 6 V C 0.596 176.498 176.094 -0.321 0.000 1.157 6 V CA -0.927 61.214 62.300 -0.265 0.000 1.041 6 V CB 1.276 33.052 31.823 -0.079 0.000 1.071 6 V HN -0.213 nan 8.190 nan 0.000 0.441 7 F N -0.455 119.465 119.950 -0.051 0.000 2.416 7 F HA 0.159 4.686 4.527 -0.000 0.000 0.296 7 F C 2.045 177.657 175.800 -0.312 0.000 1.099 7 F CA 1.795 59.694 58.000 -0.169 0.000 1.427 7 F CB -0.003 38.891 39.000 -0.178 0.000 1.079 7 F HN 0.695 nan 8.300 nan 0.000 0.536 8 H N -1.768 117.340 119.070 0.062 0.000 2.594 8 H HA 0.235 4.791 4.556 0.000 0.000 0.274 8 H C 1.899 177.219 175.328 -0.014 0.000 0.982 8 H CA 0.420 56.481 56.048 0.021 0.000 1.228 8 H CB 0.109 29.843 29.762 -0.046 0.000 1.447 8 H HN 0.020 nan 8.280 nan 0.000 0.485 9 L N -0.369 120.879 121.223 0.042 0.000 2.341 9 L HA 0.159 4.499 4.340 0.000 0.000 0.214 9 L C 1.042 178.029 176.870 0.197 0.000 1.115 9 L CA 0.756 55.645 54.840 0.081 0.000 0.820 9 L CB -0.119 41.934 42.059 -0.010 0.000 0.944 9 L HN 0.554 nan 8.230 nan 0.000 0.452 10 G N 1.244 110.055 108.800 0.018 0.000 2.225 10 G HA2 -0.262 3.698 3.960 0.000 0.000 0.264 10 G HA3 -0.262 3.698 3.960 0.000 0.000 0.264 10 G C -0.172 174.774 174.900 0.077 0.000 1.060 10 G CA 0.077 45.183 45.100 0.009 0.000 0.833 10 G HN 0.243 nan 8.290 nan 0.000 0.498 11 L N -0.185 121.052 121.223 0.022 0.000 2.333 11 L HA 0.863 5.203 4.340 0.000 0.000 0.263 11 L C 0.708 177.565 176.870 -0.022 0.000 1.014 11 L CA -0.598 54.250 54.840 0.013 0.000 0.820 11 L CB 2.402 44.475 42.059 0.024 0.000 1.352 11 L HN 0.351 nan 8.230 nan 0.000 0.421 12 T N -3.503 111.038 114.554 -0.021 0.000 2.942 12 T HA 0.380 4.730 4.350 0.000 0.000 0.289 12 T C 0.656 175.343 174.700 -0.022 0.000 1.044 12 T CA -0.933 61.149 62.100 -0.031 0.000 1.023 12 T CB 2.033 70.882 68.868 -0.032 0.000 1.123 12 T HN 0.520 nan 8.240 nan 0.000 0.512 13 K N 0.740 121.125 120.400 -0.024 0.000 2.074 13 K HA -0.226 4.094 4.320 0.000 0.000 0.209 13 K C 2.102 178.691 176.600 -0.017 0.000 1.048 13 K CA 1.978 58.254 56.287 -0.018 0.000 0.926 13 K CB -0.461 32.028 32.500 -0.018 0.000 0.713 13 K HN 0.717 nan 8.250 nan 0.000 0.444 14 N N 1.626 120.314 118.700 -0.019 0.000 2.104 14 N HA -0.192 4.548 4.740 0.000 0.000 0.190 14 N C 1.288 176.787 175.510 -0.019 0.000 1.024 14 N CA 1.828 54.867 53.050 -0.019 0.000 0.853 14 N CB -0.108 38.367 38.487 -0.020 0.000 1.008 14 N HN 0.093 nan 8.380 nan 0.000 0.424 15 D N -0.283 120.106 120.400 -0.019 0.000 2.190 15 D HA -0.136 4.504 4.640 0.000 0.000 0.200 15 D C 1.614 177.905 176.300 -0.016 0.000 0.992 15 D CA 0.744 54.731 54.000 -0.020 0.000 0.854 15 D CB -0.197 40.593 40.800 -0.017 0.000 0.936 15 D HN 0.299 nan 8.370 nan 0.000 0.462 16 L N 0.552 121.768 121.223 -0.013 0.000 2.376 16 L HA -0.028 4.312 4.340 0.000 0.000 0.219 16 L C 0.728 177.590 176.870 -0.013 0.000 1.133 16 L CA 0.725 55.559 54.840 -0.011 0.000 0.816 16 L CB -0.507 41.544 42.059 -0.013 0.000 0.933 16 L HN 0.052 nan 8.230 nan 0.000 0.449 17 Q N -0.208 119.584 119.800 -0.014 0.000 2.435 17 Q HA -0.285 4.055 4.340 0.000 0.000 0.312 17 Q C 1.119 177.111 176.000 -0.014 0.000 1.333 17 Q CA 0.444 56.239 55.803 -0.014 0.000 0.883 17 Q CB -2.125 26.606 28.738 -0.012 0.000 1.170 17 Q HN 0.643 nan 8.270 nan 0.000 0.443 18 G N -1.817 106.973 108.800 -0.016 0.000 2.148 18 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 18 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 18 G C 0.284 175.170 174.900 -0.024 0.000 0.981 18 G CA 0.302 45.392 45.100 -0.018 0.000 0.670 18 G HN 1.122 nan 8.290 nan 0.000 0.528 19 A N -0.485 122.319 122.820 -0.027 0.000 2.511 19 A HA 0.606 4.926 4.320 0.000 0.000 0.242 19 A C 1.034 178.582 177.584 -0.059 0.000 1.069 19 A CA 1.185 53.199 52.037 -0.039 0.000 0.763 19 A CB 0.266 19.245 19.000 -0.035 0.000 1.001 19 A HN 0.575 nan 8.150 nan 0.000 0.498 20 Q N 0.750 120.504 119.800 -0.076 0.000 2.140 20 Q HA 0.333 4.673 4.340 0.000 0.000 0.227 20 Q C -0.633 175.266 176.000 -0.168 0.000 0.798 20 Q CA 0.015 55.757 55.803 -0.103 0.000 0.987 20 Q CB 0.805 29.502 28.738 -0.069 0.000 1.161 20 Q HN 0.713 nan 8.270 nan 0.000 0.480 21 L N 0.511 121.635 121.223 -0.164 0.000 2.408 21 L HA 0.840 5.180 4.340 0.000 0.000 0.268 21 L C -1.861 174.888 176.870 -0.202 0.000 0.986 21 L CA -0.678 54.038 54.840 -0.206 0.000 0.820 21 L CB 1.832 43.819 42.059 -0.120 0.000 1.303 21 L HN -0.070 nan 8.230 nan 0.000 0.411 22 A N 5.604 128.257 122.820 -0.279 0.000 2.374 22 A HA 0.715 5.035 4.320 0.000 0.000 0.305 22 A C -1.061 176.497 177.584 -0.044 0.000 1.053 22 A CA -0.526 51.421 52.037 -0.151 0.000 0.726 22 A CB 1.157 20.054 19.000 -0.172 0.000 1.229 22 A HN 0.664 nan 8.150 nan 0.000 0.431 23 I N 2.560 123.136 120.570 0.011 0.000 2.331 23 I HA 0.388 4.558 4.170 0.000 0.000 0.292 23 I C -0.235 175.928 176.117 0.077 0.000 0.998 23 I CA -0.655 60.669 61.300 0.040 0.000 1.267 23 I CB 1.790 39.802 38.000 0.019 0.000 1.386 23 I HN 0.465 nan 8.210 nan 0.000 0.476 24 V N 5.445 125.419 119.914 0.100 0.000 2.320 24 V HA 0.484 4.604 4.120 0.000 0.000 0.268 24 V C -2.578 173.563 176.094 0.079 0.000 1.021 24 V CA -1.895 60.476 62.300 0.117 0.000 0.813 24 V CB 0.372 32.300 31.823 0.176 0.000 1.054 24 V HN 0.454 nan 8.190 nan 0.000 0.444 25 P HA 0.320 nan 4.420 nan 0.000 0.276 25 P C 1.004 178.327 177.300 0.038 0.000 1.261 25 P CA 0.311 63.432 63.100 0.034 0.000 0.800 25 P CB 1.718 33.426 31.700 0.013 0.000 1.066 26 G N -0.520 108.292 108.800 0.020 0.000 2.411 26 G HA2 -0.071 3.889 3.960 0.000 0.000 0.213 26 G HA3 -0.071 3.889 3.960 0.000 0.000 0.213 26 G C 0.236 175.132 174.900 -0.006 0.000 1.166 26 G CA 0.498 45.604 45.100 0.010 0.000 0.802 26 G HN 0.510 nan 8.290 nan 0.000 0.533 27 D N 0.164 120.557 120.400 -0.012 0.000 2.274 27 D HA 0.316 4.956 4.640 0.000 0.000 0.239 27 D C -1.510 174.780 176.300 -0.018 0.000 1.104 27 D CA -2.420 51.565 54.000 -0.025 0.000 0.840 27 D CB 2.013 42.794 40.800 -0.030 0.000 1.100 27 D HN -0.100 nan 8.370 nan 0.000 0.477 28 P HA -0.141 nan 4.420 nan 0.000 0.218 28 P C 0.578 177.872 177.300 -0.011 0.000 1.146 28 P CA 1.086 64.190 63.100 0.007 0.000 0.820 28 P CB 0.297 32.000 31.700 0.004 0.000 0.778 29 E N -1.200 118.983 120.200 -0.028 0.000 2.511 29 E HA -0.023 4.327 4.350 0.000 0.000 0.196 29 E C 1.431 177.986 176.600 -0.075 0.000 1.066 29 E CA 0.264 56.637 56.400 -0.045 0.000 0.871 29 E CB 0.031 29.709 29.700 -0.036 0.000 0.863 29 E HN 0.218 nan 8.360 nan 0.000 0.520 30 R N -0.106 120.350 120.500 -0.074 0.000 2.308 30 R HA 0.088 4.428 4.340 0.000 0.000 0.202 30 R C 2.094 178.310 176.300 -0.141 0.000 0.898 30 R CA 0.128 56.173 56.100 -0.092 0.000 1.046 30 R CB -0.298 29.968 30.300 -0.057 0.000 1.026 30 R HN 0.023 nan 8.270 nan 0.000 0.512 31 V N 1.594 121.416 119.914 -0.153 0.000 2.220 31 V HA -0.265 3.855 4.120 0.000 0.000 0.246 31 V C 2.457 178.255 176.094 -0.493 0.000 1.049 31 V CA 2.266 64.437 62.300 -0.215 0.000 1.003 31 V CB -0.455 31.306 31.823 -0.103 0.000 0.634 31 V HN 0.349 nan 8.190 nan 0.000 0.444 32 E N 0.027 119.749 120.200 -0.797 0.000 2.118 32 E HA -0.311 4.039 4.350 0.000 0.000 0.195 32 E C 2.182 178.399 176.600 -0.639 0.000 0.992 32 E CA 1.631 57.285 56.400 -1.243 0.000 0.804 32 E CB -0.047 28.948 29.700 -1.175 0.000 0.741 32 E HN 0.496 nan 8.360 nan 0.000 0.458 33 K N 0.336 120.509 120.400 -0.378 0.000 2.063 33 K HA -0.114 4.206 4.320 0.000 0.000 0.208 33 K C 1.993 178.479 176.600 -0.190 0.000 1.048 33 K CA 1.478 57.627 56.287 -0.230 0.000 0.928 33 K CB -0.120 32.286 32.500 -0.155 0.000 0.713 33 K HN 0.245 nan 8.250 nan 0.000 0.442 34 I N -0.047 120.411 120.570 -0.187 0.000 2.233 34 I HA -0.218 3.952 4.170 0.000 0.000 0.243 34 I C 2.227 178.274 176.117 -0.117 0.000 1.093 34 I CA 1.029 62.255 61.300 -0.124 0.000 1.380 34 I CB -0.353 37.593 38.000 -0.089 0.000 1.067 34 I HN 0.133 nan 8.210 nan 0.000 0.413 35 A N 0.853 123.571 122.820 -0.169 0.000 2.024 35 A HA -0.145 4.175 4.320 0.000 0.000 0.220 35 A C 2.462 180.009 177.584 -0.061 0.000 1.164 35 A CA 1.734 53.722 52.037 -0.083 0.000 0.643 35 A CB -0.680 18.297 19.000 -0.038 0.000 0.806 35 A HN 0.445 nan 8.150 nan 0.000 0.451 36 A N -0.397 122.343 122.820 -0.133 0.000 2.067 36 A HA 0.096 4.416 4.320 0.000 0.000 0.219 36 A C 1.891 179.448 177.584 -0.046 0.000 1.158 36 A CA 1.046 53.035 52.037 -0.081 0.000 0.661 36 A CB -0.490 18.438 19.000 -0.120 0.000 0.801 36 A HN 0.486 nan 8.150 nan 0.000 0.452 37 L N -1.158 120.034 121.223 -0.052 0.000 2.551 37 L HA 0.047 4.387 4.340 0.000 0.000 0.228 37 L C 0.904 177.762 176.870 -0.019 0.000 1.153 37 L CA 0.235 55.053 54.840 -0.037 0.000 0.851 37 L CB -0.441 41.593 42.059 -0.042 0.000 0.959 37 L HN 0.439 nan 8.230 nan 0.000 0.451 38 M N -1.558 118.037 119.600 -0.008 0.000 2.821 38 M HA 0.320 4.800 4.480 0.000 0.000 0.304 38 M C -0.671 175.641 176.300 0.020 0.000 1.233 38 M CA -0.880 54.424 55.300 0.006 0.000 0.851 38 M CB 1.595 34.202 32.600 0.012 0.000 1.723 38 M HN -0.182 nan 8.290 nan 0.000 0.493 39 D N 0.905 121.318 120.400 0.021 0.000 2.313 39 D HA 0.160 4.800 4.640 0.000 0.000 0.247 39 D C -0.327 175.997 176.300 0.041 0.000 1.094 39 D CA 0.048 54.064 54.000 0.026 0.000 0.925 39 D CB 0.778 41.588 40.800 0.016 0.000 1.188 39 D HN 0.395 nan 8.370 nan 0.000 0.430 40 K N -0.271 120.156 120.400 0.044 0.000 3.156 40 K HA -0.126 4.194 4.320 0.000 0.000 0.266 40 K C -2.416 174.236 176.600 0.086 0.000 0.966 40 K CA 0.276 56.594 56.287 0.051 0.000 0.719 40 K CB -1.181 31.338 32.500 0.031 0.000 1.333 40 K HN 0.350 nan 8.250 nan 0.000 0.468 41 P HA 0.107 nan 4.420 nan 0.000 0.271 41 P C -0.397 177.066 177.300 0.273 0.000 1.226 41 P CA -0.200 63.059 63.100 0.266 0.000 0.765 41 P CB 1.134 33.021 31.700 0.312 0.000 0.835 42 V N 0.483 120.484 119.914 0.145 0.000 2.841 42 V HA 0.505 4.625 4.120 0.000 0.000 0.310 42 V C -0.219 175.453 176.094 -0.703 0.000 1.090 42 V CA -1.330 60.832 62.300 -0.230 0.000 0.930 42 V CB 2.170 33.904 31.823 -0.149 0.000 1.014 42 V HN 0.388 nan 8.190 nan 0.000 0.425 43 K N 2.465 122.054 120.400 -1.353 0.000 2.326 43 K HA 0.500 4.820 4.320 0.000 0.000 0.275 43 K C -0.113 176.098 176.600 -0.648 0.000 1.018 43 K CA -0.361 54.991 56.287 -1.559 0.000 0.962 43 K CB 1.210 32.909 32.500 -1.335 0.000 0.953 43 K HN 0.861 nan 8.250 nan 0.000 0.475 44 L N 1.910 122.868 121.223 -0.442 0.000 2.435 44 L HA 0.363 4.703 4.340 0.000 0.000 0.195 44 L C 0.387 177.177 176.870 -0.133 0.000 1.072 44 L CA 0.060 54.781 54.840 -0.199 0.000 0.833 44 L CB 0.426 42.432 42.059 -0.088 0.000 1.081 44 L HN 0.742 nan 8.230 nan 0.000 0.485 45 A N -1.077 121.680 122.820 -0.106 0.000 2.601 45 A HA 0.649 4.969 4.320 0.000 0.000 0.291 45 A C -1.255 176.251 177.584 -0.130 0.000 1.075 45 A CA -0.285 51.692 52.037 -0.100 0.000 0.671 45 A CB 1.730 20.759 19.000 0.049 0.000 1.277 45 A HN -0.138 nan 8.150 nan 0.000 0.417 46 S N 0.503 115.978 115.700 -0.375 0.000 2.737 46 S HA 0.622 5.092 4.470 0.000 0.000 0.269 46 S C -1.791 172.502 174.600 -0.513 0.000 1.150 46 S CA -0.476 57.569 58.200 -0.257 0.000 1.077 46 S CB 0.243 63.376 63.200 -0.112 0.000 1.075 46 S HN 0.699 nan 8.310 nan 0.000 0.476 47 H N 3.771 122.938 119.070 0.161 0.000 2.782 47 H HA 0.524 5.080 4.556 -0.000 0.000 0.347 47 H C 0.657 176.092 175.328 0.178 0.000 1.038 47 H CA -0.567 55.583 56.048 0.170 0.000 1.255 47 H CB 1.398 31.282 29.762 0.203 0.000 1.623 47 H HN 0.724 nan 8.280 nan 0.000 0.525 48 R N 0.692 121.302 120.500 0.184 0.000 3.682 48 R HA -0.241 4.099 4.340 0.000 0.000 0.519 48 R C 1.085 177.310 176.300 -0.125 0.000 0.241 48 R CA 1.947 58.062 56.100 0.025 0.000 1.619 48 R CB -0.773 29.547 30.300 0.034 0.000 0.923 48 R HN 0.752 nan 8.270 nan 0.000 0.598 49 E N 2.052 121.997 120.200 -0.425 0.000 2.489 49 E HA 0.005 4.355 4.350 0.000 0.000 0.193 49 E C 0.050 176.410 176.600 -0.401 0.000 1.057 49 E CA 0.664 56.800 56.400 -0.439 0.000 0.866 49 E CB 0.037 29.441 29.700 -0.494 0.000 0.916 49 E HN 0.383 nan 8.360 nan 0.000 0.500 50 F N 1.822 121.825 119.950 0.088 0.000 2.309 50 F HA 0.294 4.821 4.527 0.000 0.000 0.366 50 F C 0.247 176.106 175.800 0.098 0.000 1.104 50 F CA -0.677 57.384 58.000 0.101 0.000 1.179 50 F CB 1.227 40.308 39.000 0.135 0.000 1.437 50 F HN -0.322 nan 8.300 nan 0.000 0.528 51 T N 1.997 116.685 114.554 0.224 0.000 2.795 51 T HA 0.447 4.797 4.350 0.000 0.000 0.282 51 T C -0.171 174.683 174.700 0.257 0.000 0.980 51 T CA -0.717 61.505 62.100 0.204 0.000 1.012 51 T CB 1.100 70.079 68.868 0.183 0.000 0.936 51 T HN 0.537 nan 8.240 nan 0.000 0.457 52 S N 2.329 118.180 115.700 0.251 0.000 2.500 52 S HA 0.772 5.242 4.470 0.000 0.000 0.301 52 S C -1.573 173.201 174.600 0.289 0.000 1.092 52 S CA -0.988 57.363 58.200 0.251 0.000 1.030 52 S CB 1.177 64.471 63.200 0.155 0.000 1.031 52 S HN 0.661 nan 8.310 nan 0.000 0.483 53 W N 1.128 122.443 121.300 0.024 0.000 2.950 53 W HA 0.646 5.306 4.660 -0.000 0.000 0.340 53 W C 0.142 176.665 176.519 0.007 0.000 1.139 53 W CA -0.798 56.554 57.345 0.012 0.000 1.188 53 W CB 1.933 31.398 29.460 0.008 0.000 1.426 53 W HN 0.729 nan 8.180 nan 0.000 0.531 54 R N 1.639 122.246 120.500 0.179 0.000 2.589 54 R HA 0.894 5.234 4.340 0.000 0.000 0.293 54 R C -0.609 175.774 176.300 0.138 0.000 0.963 54 R CA -0.332 55.836 56.100 0.113 0.000 0.905 54 R CB 1.551 31.872 30.300 0.035 0.000 1.144 54 R HN 0.651 nan 8.270 nan 0.000 0.459 55 A N 2.593 125.472 122.820 0.098 0.000 2.535 55 A HA 0.553 4.873 4.320 0.000 0.000 0.296 55 A C -1.529 176.081 177.584 0.043 0.000 1.248 55 A CA -0.701 51.386 52.037 0.083 0.000 0.686 55 A CB 1.683 20.737 19.000 0.091 0.000 1.315 55 A HN 0.699 nan 8.150 nan 0.000 0.460 56 E N -0.676 119.544 120.200 0.032 0.000 2.272 56 E HA 0.537 4.888 4.350 0.000 0.000 0.269 56 E C -2.126 174.480 176.600 0.010 0.000 0.877 56 E CA -0.672 55.737 56.400 0.016 0.000 0.755 56 E CB 2.413 32.121 29.700 0.013 0.000 1.192 56 E HN 0.330 nan 8.360 nan 0.000 0.422 57 L N 3.739 124.964 121.223 0.002 0.000 2.372 57 L HA 0.288 4.628 4.340 0.000 0.000 0.273 57 L C -1.151 175.716 176.870 -0.005 0.000 0.989 57 L CA -0.183 54.656 54.840 -0.003 0.000 0.841 57 L CB 0.994 43.049 42.059 -0.007 0.000 1.225 57 L HN 0.510 nan 8.230 nan 0.000 0.414 58 D N 4.546 124.943 120.400 -0.004 0.000 2.697 58 D HA -0.201 4.439 4.640 0.000 0.000 0.235 58 D C 1.208 177.505 176.300 -0.004 0.000 1.167 58 D CA 1.433 55.431 54.000 -0.005 0.000 0.656 58 D CB -0.929 39.867 40.800 -0.007 0.000 1.025 58 D HN 1.126 nan 8.370 nan 0.000 0.419 59 G N -1.080 107.719 108.800 -0.003 0.000 2.347 59 G HA2 -0.395 3.566 3.960 0.000 0.000 0.247 59 G HA3 -0.395 3.566 3.960 0.000 0.000 0.247 59 G C 0.443 175.340 174.900 -0.004 0.000 1.037 59 G CA 0.779 45.877 45.100 -0.003 0.000 0.622 59 G HN 0.462 nan 8.290 nan 0.000 0.521 60 K N 1.452 121.849 120.400 -0.006 0.000 2.172 60 K HA 0.742 5.062 4.320 0.000 0.000 0.276 60 K C 0.602 177.197 176.600 -0.007 0.000 1.013 60 K CA 0.469 56.751 56.287 -0.009 0.000 0.913 60 K CB 1.537 34.029 32.500 -0.013 0.000 1.055 60 K HN 0.690 nan 8.250 nan 0.000 0.461 61 A N 2.046 124.861 122.820 -0.008 0.000 2.425 61 A HA 0.458 4.778 4.320 0.000 0.000 0.249 61 A C -0.298 177.279 177.584 -0.011 0.000 1.084 61 A CA -0.400 51.634 52.037 -0.005 0.000 0.781 61 A CB 0.014 19.010 19.000 -0.006 0.000 1.019 61 A HN 0.581 nan 8.150 nan 0.000 0.490 62 V N 0.552 120.466 119.914 -0.001 0.000 2.925 62 V HA 0.702 4.822 4.120 0.000 0.000 0.311 62 V C -0.700 175.403 176.094 0.014 0.000 1.104 62 V CA -1.064 61.231 62.300 -0.007 0.000 0.954 62 V CB 1.667 33.486 31.823 -0.007 0.000 1.022 62 V HN 0.651 nan 8.190 nan 0.000 0.427 63 I N 3.225 123.796 120.570 0.001 0.000 2.437 63 I HA 0.626 4.796 4.170 0.000 0.000 0.298 63 I C -0.206 175.943 176.117 0.053 0.000 0.984 63 I CA -0.749 60.572 61.300 0.035 0.000 1.214 63 I CB 1.865 39.875 38.000 0.017 0.000 1.365 63 I HN 0.542 nan 8.210 nan 0.000 0.469 64 V N 4.929 124.906 119.914 0.106 0.000 2.407 64 V HA 0.417 4.537 4.120 0.000 0.000 0.291 64 V C -0.528 175.654 176.094 0.147 0.000 1.018 64 V CA -0.459 61.903 62.300 0.103 0.000 0.842 64 V CB 2.032 33.902 31.823 0.078 0.000 0.996 64 V HN 0.909 nan 8.190 nan 0.000 0.426 65 C N 5.155 124.538 119.300 0.137 0.000 2.551 65 C HA 0.706 5.166 4.460 0.000 0.000 0.332 65 C C 0.509 175.603 174.990 0.173 0.000 1.139 65 C CA -0.390 58.732 59.018 0.174 0.000 1.328 65 C CB 1.118 28.964 27.740 0.176 0.000 1.903 65 C HN 1.031 nan 8.230 nan 0.000 0.459 66 S N 3.331 119.139 115.700 0.180 0.000 2.592 66 S HA 0.411 4.882 4.470 0.000 0.000 0.271 66 S C 0.917 175.653 174.600 0.226 0.000 1.326 66 S CA 0.395 58.683 58.200 0.147 0.000 1.024 66 S CB 1.340 64.591 63.200 0.084 0.000 0.921 66 S HN 1.039 nan 8.310 nan 0.000 0.527 67 T N -1.701 112.944 114.554 0.152 0.000 2.990 67 T HA 0.537 4.887 4.350 0.000 0.000 0.249 67 T C 1.199 175.934 174.700 0.057 0.000 1.039 67 T CA 0.349 62.566 62.100 0.195 0.000 1.036 67 T CB -0.843 68.095 68.868 0.118 0.000 0.994 67 T HN 1.921 nan 8.240 nan 0.000 0.489 68 G N 1.524 110.296 108.800 -0.046 0.000 2.725 68 G HA2 -0.106 3.854 3.960 0.000 0.000 0.220 68 G HA3 -0.106 3.854 3.960 0.000 0.000 0.220 68 G C -0.680 174.188 174.900 -0.054 0.000 1.357 68 G CA -0.499 44.533 45.100 -0.113 0.000 0.866 68 G HN 0.629 nan 8.290 nan 0.000 0.548 69 I N 2.223 122.755 120.570 -0.064 0.000 2.342 69 I HA 0.550 4.720 4.170 0.000 0.000 0.291 69 I C 1.051 177.153 176.117 -0.025 0.000 1.010 69 I CA 1.020 62.297 61.300 -0.040 0.000 1.308 69 I CB 0.772 38.741 38.000 -0.051 0.000 1.400 69 I HN 2.040 nan 8.210 nan 0.000 0.488 70 G N 3.867 112.662 108.800 -0.009 0.000 2.662 70 G HA2 -0.083 3.877 3.960 0.000 0.000 0.686 70 G HA3 -0.083 3.877 3.960 0.000 0.000 0.686 70 G C 0.543 175.444 174.900 0.000 0.000 1.271 70 G CA -0.465 44.633 45.100 -0.004 0.000 0.816 70 G HN 0.918 nan 8.290 nan 0.000 0.608 71 G N 0.247 109.046 108.800 -0.002 0.000 2.440 71 G HA2 0.053 4.013 3.960 0.000 0.000 0.218 71 G HA3 0.053 4.013 3.960 0.000 0.000 0.218 71 G C 0.120 175.020 174.900 0.000 0.000 1.154 71 G CA 2.213 47.311 45.100 -0.003 0.000 0.767 71 G HN 0.689 nan 8.290 nan 0.000 0.552 72 P HA -0.106 nan 4.420 nan 0.000 0.214 72 P C 2.513 179.829 177.300 0.027 0.000 1.162 72 P CA 2.351 65.444 63.100 -0.011 0.000 0.879 72 P CB -0.261 31.425 31.700 -0.024 0.000 0.786 73 S N -1.654 114.072 115.700 0.044 0.000 2.383 73 S HA -0.168 4.302 4.470 0.000 0.000 0.229 73 S C 1.973 176.690 174.600 0.195 0.000 1.030 73 S CA 2.077 60.355 58.200 0.130 0.000 1.002 73 S CB -2.075 61.144 63.200 0.030 0.000 0.829 73 S HN 0.090 nan 8.310 nan 0.000 0.467 74 T N 2.804 117.415 114.554 0.094 0.000 2.746 74 T HA -0.100 4.250 4.350 0.000 0.000 0.267 74 T C 2.317 177.014 174.700 -0.005 0.000 1.039 74 T CA 1.794 63.929 62.100 0.058 0.000 1.142 74 T CB -0.730 68.139 68.868 0.002 0.000 0.866 74 T HN 0.816 nan 8.240 nan 0.000 0.444 75 S N 1.122 116.821 115.700 -0.002 0.000 2.423 75 S HA -0.003 4.467 4.470 0.000 0.000 0.231 75 S C 2.054 176.647 174.600 -0.011 0.000 1.014 75 S CA 0.667 58.864 58.200 -0.005 0.000 0.965 75 S CB -0.694 62.593 63.200 0.145 0.000 0.785 75 S HN 0.508 nan 8.310 nan 0.000 0.495 76 I N 1.967 122.515 120.570 -0.037 0.000 2.233 76 I HA -0.075 4.095 4.170 0.000 0.000 0.243 76 I C 3.099 179.080 176.117 -0.226 0.000 1.093 76 I CA 1.042 62.253 61.300 -0.149 0.000 1.380 76 I CB -0.685 37.141 38.000 -0.290 0.000 1.067 76 I HN 0.426 nan 8.210 nan 0.000 0.413 77 A N 0.550 123.234 122.820 -0.226 0.000 1.877 77 A HA -0.150 4.170 4.320 0.000 0.000 0.216 77 A C 2.409 179.941 177.584 -0.087 0.000 1.186 77 A CA 1.764 53.671 52.037 -0.216 0.000 0.620 77 A CB -0.958 18.045 19.000 0.006 0.000 0.822 77 A HN 0.234 nan 8.150 nan 0.000 0.443 78 V N 0.232 120.057 119.914 -0.148 0.000 2.358 78 V HA -0.238 3.882 4.120 0.000 0.000 0.246 78 V C 2.619 178.622 176.094 -0.151 0.000 1.047 78 V CA 2.414 64.521 62.300 -0.321 0.000 1.035 78 V CB -0.782 30.669 31.823 -0.621 0.000 0.658 78 V HN 0.764 nan 8.190 nan 0.000 0.452 79 E N 1.012 121.155 120.200 -0.095 0.000 2.058 79 E HA -0.248 4.103 4.350 0.000 0.000 0.194 79 E C 2.064 178.689 176.600 0.041 0.000 0.997 79 E CA 2.032 58.432 56.400 -0.000 0.000 0.801 79 E CB -0.280 29.452 29.700 0.054 0.000 0.746 79 E HN 0.695 nan 8.360 nan 0.000 0.450 80 E N -0.163 120.048 120.200 0.018 0.000 2.158 80 E HA -0.049 4.301 4.350 0.000 0.000 0.191 80 E C 2.288 178.919 176.600 0.052 0.000 0.982 80 E CA 0.699 57.117 56.400 0.030 0.000 0.823 80 E CB -0.088 29.609 29.700 -0.005 0.000 0.766 80 E HN 0.298 nan 8.360 nan 0.000 0.468 81 L N 0.835 122.115 121.223 0.095 0.000 2.083 81 L HA -0.188 4.152 4.340 0.000 0.000 0.209 81 L C 2.604 179.587 176.870 0.189 0.000 1.083 81 L CA 1.011 55.950 54.840 0.164 0.000 0.752 81 L CB -0.465 41.789 42.059 0.325 0.000 0.899 81 L HN 0.147 nan 8.230 nan 0.000 0.433 82 A N -0.483 122.491 122.820 0.256 0.000 1.877 82 A HA -0.256 4.064 4.320 0.000 0.000 0.216 82 A C 2.198 179.845 177.584 0.105 0.000 1.186 82 A CA 1.523 53.688 52.037 0.213 0.000 0.620 82 A CB -0.515 18.597 19.000 0.186 0.000 0.822 82 A HN 0.465 nan 8.150 nan 0.000 0.443 83 Q N -0.592 119.256 119.800 0.081 0.000 2.152 83 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 83 Q C 1.759 177.778 176.000 0.031 0.000 0.985 83 Q CA 1.476 57.309 55.803 0.050 0.000 0.863 83 Q CB -0.340 28.424 28.738 0.042 0.000 0.904 83 Q HN 0.699 nan 8.270 nan 0.000 0.422 84 L N -1.550 119.693 121.223 0.032 0.000 2.554 84 L HA 0.115 4.455 4.340 0.000 0.000 0.226 84 L C 1.276 178.149 176.870 0.006 0.000 1.137 84 L CA 0.570 55.418 54.840 0.012 0.000 0.863 84 L CB 0.250 42.315 42.059 0.010 0.000 0.985 84 L HN 0.417 nan 8.230 nan 0.000 0.451 85 G N -0.602 108.207 108.800 0.014 0.000 2.205 85 G HA2 -0.165 3.795 3.960 0.000 0.000 0.180 85 G HA3 -0.165 3.795 3.960 0.000 0.000 0.180 85 G C 0.173 175.053 174.900 -0.033 0.000 1.004 85 G CA -0.727 44.371 45.100 -0.003 0.000 0.670 85 G HN 0.026 nan 8.290 nan 0.000 0.496 86 I N 1.295 121.831 120.570 -0.055 0.000 2.618 86 I HA 0.341 4.511 4.170 0.000 0.000 0.284 86 I C 1.334 177.344 176.117 -0.179 0.000 1.146 86 I CA 0.194 61.368 61.300 -0.210 0.000 1.425 86 I CB 1.057 38.814 38.000 -0.404 0.000 1.383 86 I HN 0.100 nan 8.210 nan 0.000 0.562 87 R N 2.871 123.237 120.500 -0.225 0.000 2.453 87 R HA 0.201 4.541 4.340 0.000 0.000 0.233 87 R C -0.190 176.061 176.300 -0.082 0.000 0.895 87 R CA 0.223 56.282 56.100 -0.069 0.000 1.028 87 R CB 0.506 30.790 30.300 -0.028 0.000 1.255 87 R HN 0.534 nan 8.270 nan 0.000 0.571 88 T N 1.259 115.640 114.554 -0.289 0.000 2.848 88 T HA 0.606 4.956 4.350 0.000 0.000 0.285 88 T C -1.051 173.413 174.700 -0.394 0.000 0.995 88 T CA -0.294 61.701 62.100 -0.174 0.000 0.970 88 T CB 1.376 70.184 68.868 -0.101 0.000 0.976 88 T HN -0.175 nan 8.240 nan 0.000 0.441 89 F N 2.371 122.318 119.950 -0.005 0.000 2.518 89 F HA 0.590 5.117 4.527 0.000 0.000 0.323 89 F C -0.318 175.479 175.800 -0.005 0.000 1.129 89 F CA -1.097 56.901 58.000 -0.005 0.000 0.920 89 F CB 1.441 40.435 39.000 -0.011 0.000 1.160 89 F HN 0.207 nan 8.300 nan 0.000 0.440 90 L N 4.095 125.400 121.223 0.137 0.000 2.316 90 L HA 0.512 4.852 4.340 0.000 0.000 0.280 90 L C -0.122 176.797 176.870 0.081 0.000 1.006 90 L CA -0.681 54.208 54.840 0.081 0.000 0.836 90 L CB 1.766 43.844 42.059 0.033 0.000 1.221 90 L HN 0.604 nan 8.230 nan 0.000 0.418 91 R N 3.307 123.850 120.500 0.071 0.000 2.308 91 R HA 0.531 4.871 4.340 0.000 0.000 0.305 91 R C -0.998 175.322 176.300 0.034 0.000 1.053 91 R CA -0.470 55.663 56.100 0.054 0.000 0.957 91 R CB 1.213 31.538 30.300 0.041 0.000 1.022 91 R HN 0.542 nan 8.270 nan 0.000 0.461 92 I N 3.516 124.103 120.570 0.029 0.000 2.465 92 I HA 0.658 4.828 4.170 0.000 0.000 0.291 92 I C -0.766 175.360 176.117 0.016 0.000 1.014 92 I CA -0.098 61.213 61.300 0.018 0.000 1.093 92 I CB 1.992 40.000 38.000 0.012 0.000 1.267 92 I HN 0.759 nan 8.210 nan 0.000 0.431 93 G N 3.844 112.652 108.800 0.014 0.000 2.708 93 G HA2 0.676 4.636 3.960 0.000 0.000 0.289 93 G HA3 0.676 4.636 3.960 0.000 0.000 0.289 93 G C -1.290 173.619 174.900 0.014 0.000 1.416 93 G CA -0.343 44.766 45.100 0.013 0.000 0.829 93 G HN 0.669 nan 8.290 nan 0.000 0.480 94 T N -2.533 112.030 114.554 0.015 0.000 2.912 94 T HA 0.785 5.135 4.350 0.000 0.000 0.288 94 T C -0.418 174.296 174.700 0.023 0.000 1.030 94 T CA -0.743 61.368 62.100 0.018 0.000 1.020 94 T CB 2.164 71.042 68.868 0.016 0.000 1.056 94 T HN 0.884 nan 8.240 nan 0.000 0.480 95 T N 0.018 114.585 114.554 0.021 0.000 2.853 95 T HA 0.665 5.015 4.350 0.000 0.000 0.311 95 T C 0.416 175.127 174.700 0.017 0.000 1.307 95 T CA -0.071 62.043 62.100 0.023 0.000 1.019 95 T CB 1.237 70.113 68.868 0.015 0.000 1.264 95 T HN 1.090 nan 8.240 nan 0.000 0.497 96 G N 0.940 109.753 108.800 0.020 0.000 2.494 96 G HA2 0.754 4.714 3.960 0.000 0.000 0.270 96 G HA3 0.754 4.714 3.960 0.000 0.000 0.270 96 G C -0.380 174.514 174.900 -0.011 0.000 1.423 96 G CA -0.037 45.068 45.100 0.009 0.000 1.055 96 G HN 1.173 nan 8.290 nan 0.000 0.536 97 A N -1.611 121.194 122.820 -0.024 0.000 2.609 97 A HA 0.586 4.906 4.320 0.000 0.000 0.291 97 A C -0.021 177.532 177.584 -0.052 0.000 1.096 97 A CA -0.173 51.826 52.037 -0.064 0.000 0.684 97 A CB 1.030 19.963 19.000 -0.112 0.000 1.282 97 A HN 1.323 nan 8.150 nan 0.000 0.412 98 I N -2.655 117.867 120.570 -0.081 0.000 4.147 98 I HA 0.330 4.500 4.170 0.000 0.000 0.329 98 I C -0.530 175.561 176.117 -0.043 0.000 1.424 98 I CA -0.138 61.135 61.300 -0.045 0.000 1.127 98 I CB 0.521 38.484 38.000 -0.061 0.000 1.128 98 I HN 0.317 nan 8.210 nan 0.000 0.417 99 Q N 2.161 121.907 119.800 -0.090 0.000 2.307 99 Q HA 0.392 4.733 4.340 0.000 0.000 0.262 99 Q C -2.038 173.901 176.000 -0.101 0.000 0.961 99 Q CA -1.902 53.864 55.803 -0.062 0.000 0.882 99 Q CB 2.031 30.720 28.738 -0.082 0.000 1.264 99 Q HN 0.029 nan 8.270 nan 0.000 0.446 100 P HA -0.138 nan 4.420 nan 0.000 0.222 100 P C 0.816 178.111 177.300 -0.007 0.000 1.147 100 P CA 1.181 64.278 63.100 -0.004 0.000 0.790 100 P CB 0.101 31.821 31.700 0.033 0.000 0.780 101 H N -1.272 117.763 119.070 -0.058 0.000 2.547 101 H HA 0.155 4.712 4.556 0.000 0.000 0.266 101 H C 0.178 175.450 175.328 -0.093 0.000 0.988 101 H CA -0.003 56.014 56.048 -0.052 0.000 1.147 101 H CB -0.566 29.171 29.762 -0.041 0.000 1.365 101 H HN 0.145 nan 8.280 nan 0.000 0.589 102 I N 2.800 123.028 120.570 -0.571 0.000 2.339 102 I HA 0.129 4.299 4.170 0.000 0.000 0.290 102 I C -0.381 175.623 176.117 -0.188 0.000 0.994 102 I CA -0.639 60.344 61.300 -0.529 0.000 1.191 102 I CB 1.143 38.740 38.000 -0.672 0.000 1.343 102 I HN 0.084 nan 8.210 nan 0.000 0.458 103 N N 5.066 123.728 118.700 -0.062 0.000 2.466 103 N HA 0.349 5.089 4.740 0.000 0.000 0.294 103 N C -0.458 175.042 175.510 -0.017 0.000 1.129 103 N CA -0.599 52.436 53.050 -0.024 0.000 0.931 103 N CB 2.248 40.737 38.487 0.004 0.000 1.193 103 N HN 0.147 nan 8.380 nan 0.000 0.500 104 V N 0.824 120.728 119.914 -0.017 0.000 2.720 104 V HA 0.182 4.302 4.120 0.000 0.000 0.307 104 V C 1.577 177.659 176.094 -0.020 0.000 1.071 104 V CA 1.415 63.707 62.300 -0.013 0.000 1.199 104 V CB 0.099 31.919 31.823 -0.006 0.000 0.900 104 V HN 1.073 nan 8.190 nan 0.000 0.494 105 G N 3.313 112.096 108.800 -0.029 0.000 2.232 105 G HA2 -0.182 3.779 3.960 0.000 0.000 0.226 105 G HA3 -0.182 3.779 3.960 0.000 0.000 0.226 105 G C -0.026 174.813 174.900 -0.101 0.000 0.996 105 G CA 0.051 45.107 45.100 -0.073 0.000 0.626 105 G HN 0.675 nan 8.290 nan 0.000 0.509 106 D N 0.035 120.412 120.400 -0.038 0.000 2.360 106 D HA 0.518 5.158 4.640 0.000 0.000 0.242 106 D C 0.412 176.705 176.300 -0.013 0.000 1.184 106 D CA 0.098 54.089 54.000 -0.015 0.000 0.930 106 D CB 1.663 42.541 40.800 0.131 0.000 1.161 106 D HN 0.214 nan 8.370 nan 0.000 0.447 107 V N 1.585 121.484 119.914 -0.024 0.000 2.495 107 V HA 0.337 4.457 4.120 0.000 0.000 0.298 107 V C -0.139 175.972 176.094 0.027 0.000 1.031 107 V CA -0.729 61.565 62.300 -0.009 0.000 0.871 107 V CB 1.438 33.241 31.823 -0.034 0.000 0.988 107 V HN 0.263 nan 8.190 nan 0.000 0.432 108 L N 5.383 126.630 121.223 0.041 0.000 2.296 108 L HA 0.672 5.012 4.340 0.000 0.000 0.286 108 L C -0.669 176.217 176.870 0.026 0.000 1.023 108 L CA -0.800 54.072 54.840 0.054 0.000 0.812 108 L CB 1.830 43.914 42.059 0.041 0.000 1.223 108 L HN 0.316 nan 8.230 nan 0.000 0.421 109 V N 1.689 121.618 119.914 0.025 0.000 2.417 109 V HA 0.328 4.448 4.120 0.000 0.000 0.291 109 V C 0.174 176.276 176.094 0.014 0.000 1.024 109 V CA -0.436 61.871 62.300 0.011 0.000 0.861 109 V CB 1.792 33.614 31.823 -0.001 0.000 0.985 109 V HN 0.740 nan 8.190 nan 0.000 0.436 110 T N 3.171 117.729 114.554 0.007 0.000 2.733 110 T HA 0.211 4.562 4.350 0.000 0.000 0.294 110 T C 1.294 175.999 174.700 0.007 0.000 0.956 110 T CA 0.144 62.245 62.100 0.003 0.000 0.987 110 T CB 1.167 70.032 68.868 -0.005 0.000 0.920 110 T HN 0.963 nan 8.240 nan 0.000 0.470 111 T N 0.644 115.205 114.554 0.011 0.000 2.978 111 T HA 0.482 4.832 4.350 0.000 0.000 0.262 111 T C 0.731 175.439 174.700 0.013 0.000 1.063 111 T CA 0.291 62.404 62.100 0.021 0.000 1.140 111 T CB 0.157 69.043 68.868 0.030 0.000 0.886 111 T HN 0.764 nan 8.240 nan 0.000 0.470 112 A N -0.186 122.633 122.820 -0.003 0.000 2.586 112 A HA 0.664 4.984 4.320 0.000 0.000 0.291 112 A C -1.106 176.457 177.584 -0.034 0.000 1.062 112 A CA -0.843 51.187 52.037 -0.013 0.000 0.666 112 A CB 1.046 20.036 19.000 -0.016 0.000 1.281 112 A HN 0.185 nan 8.150 nan 0.000 0.421 113 S N -0.456 115.221 115.700 -0.039 0.000 2.542 113 S HA 0.614 5.084 4.470 0.000 0.000 0.293 113 S C -0.477 174.066 174.600 -0.095 0.000 1.089 113 S CA -0.524 57.634 58.200 -0.070 0.000 0.961 113 S CB 1.735 64.906 63.200 -0.049 0.000 1.062 113 S HN 0.947 nan 8.310 nan 0.000 0.483 114 V N 3.207 123.012 119.914 -0.180 0.000 2.508 114 V HA 0.211 4.331 4.120 0.000 0.000 0.281 114 V C 0.560 176.565 176.094 -0.147 0.000 1.041 114 V CA -0.027 62.127 62.300 -0.244 0.000 1.016 114 V CB 0.168 31.643 31.823 -0.579 0.000 0.984 114 V HN 0.696 nan 8.190 nan 0.000 0.478 115 R N 5.351 125.815 120.500 -0.061 0.000 2.891 115 R HA 0.327 4.667 4.340 0.000 0.000 0.248 115 R C -0.064 176.269 176.300 0.054 0.000 1.439 115 R CA -0.132 55.975 56.100 0.013 0.000 1.288 115 R CB 0.030 30.363 30.300 0.054 0.000 1.212 115 R HN 0.659 nan 8.270 nan 0.000 0.605 116 L N 2.057 123.317 121.223 0.061 0.000 2.912 116 L HA 0.134 4.474 4.340 0.000 0.000 0.240 116 L C 0.346 177.303 176.870 0.145 0.000 1.262 116 L CA -0.250 54.694 54.840 0.173 0.000 1.058 116 L CB -0.651 41.552 42.059 0.241 0.000 1.383 116 L HN 0.512 nan 8.230 nan 0.000 0.512 117 D N -1.328 119.134 120.400 0.103 0.000 2.666 117 D HA 0.380 5.020 4.640 0.000 0.000 0.252 117 D C 0.704 177.058 176.300 0.090 0.000 1.143 117 D CA -0.131 53.915 54.000 0.077 0.000 1.096 117 D CB 1.659 42.488 40.800 0.048 0.000 1.260 117 D HN -0.086 nan 8.370 nan 0.000 0.633 118 G N -1.404 107.434 108.800 0.063 0.000 2.659 118 G HA2 0.279 4.239 3.960 0.000 0.000 0.197 118 G HA3 0.279 4.239 3.960 0.000 0.000 0.197 118 G C 1.241 176.164 174.900 0.038 0.000 1.099 118 G CA 0.663 45.807 45.100 0.073 0.000 0.759 118 G HN 0.619 nan 8.290 nan 0.000 0.715 119 A N 1.835 124.627 122.820 -0.046 0.000 1.972 119 A HA 0.002 4.322 4.320 0.000 0.000 0.219 119 A C 2.650 180.332 177.584 0.163 0.000 1.169 119 A CA 2.515 54.485 52.037 -0.111 0.000 0.635 119 A CB -0.670 18.309 19.000 -0.034 0.000 0.810 119 A HN 0.823 nan 8.150 nan 0.000 0.446 120 S N 0.223 116.031 115.700 0.181 0.000 2.399 120 S HA -0.109 4.361 4.470 0.000 0.000 0.231 120 S C 1.707 176.470 174.600 0.273 0.000 1.022 120 S CA 1.451 59.801 58.200 0.249 0.000 0.983 120 S CB -0.749 62.539 63.200 0.146 0.000 0.803 120 S HN 0.459 nan 8.310 nan 0.000 0.480 121 L N 0.768 122.127 121.223 0.226 0.000 2.456 121 L HA 0.005 4.345 4.340 0.000 0.000 0.224 121 L C 2.244 179.197 176.870 0.137 0.000 1.148 121 L CA 0.986 55.934 54.840 0.181 0.000 0.825 121 L CB -0.661 41.499 42.059 0.167 0.000 0.937 121 L HN 0.505 nan 8.230 nan 0.000 0.450 122 H N -1.852 117.163 119.070 -0.092 0.000 2.547 122 H HA 0.035 4.591 4.556 0.000 0.000 0.266 122 H C 1.213 176.167 175.328 -0.622 0.000 0.988 122 H CA 0.540 56.381 56.048 -0.345 0.000 1.147 122 H CB 0.463 29.959 29.762 -0.444 0.000 1.365 122 H HN 0.352 nan 8.280 nan 0.000 0.589 123 F N -0.308 119.668 119.950 0.044 0.000 2.699 123 F HA 0.433 4.960 4.527 0.000 0.000 0.295 123 F C 0.812 176.532 175.800 -0.132 0.000 1.052 123 F CA -0.000 57.970 58.000 -0.050 0.000 1.239 123 F CB 1.091 40.050 39.000 -0.069 0.000 1.018 123 F HN -0.039 nan 8.300 nan 0.000 0.627 124 A N 0.427 123.274 122.820 0.045 0.000 2.594 124 A HA 0.606 4.926 4.320 0.000 0.000 0.296 124 A C -2.813 174.792 177.584 0.034 0.000 1.061 124 A CA -1.311 50.680 52.037 -0.076 0.000 0.689 124 A CB 0.677 19.459 19.000 -0.364 0.000 1.280 124 A HN -0.176 nan 8.150 nan 0.000 0.406 125 P HA 0.181 nan 4.420 nan 0.000 0.274 125 P C 0.796 178.175 177.300 0.133 0.000 1.260 125 P CA -0.287 62.861 63.100 0.079 0.000 0.793 125 P CB 0.511 32.252 31.700 0.068 0.000 1.048 126 M N 0.765 120.431 119.600 0.109 0.000 2.296 126 M HA -0.147 4.333 4.480 0.000 0.000 0.265 126 M C 1.795 178.170 176.300 0.124 0.000 1.064 126 M CA 1.591 56.960 55.300 0.115 0.000 1.109 126 M CB -1.158 31.494 32.600 0.088 0.000 1.396 126 M HN 0.368 nan 8.290 nan 0.000 0.430 127 E N -0.868 119.404 120.200 0.121 0.000 2.265 127 E HA -0.188 4.162 4.350 0.000 0.000 0.196 127 E C 0.340 177.014 176.600 0.122 0.000 0.996 127 E CA 0.407 56.868 56.400 0.102 0.000 0.832 127 E CB -0.938 28.814 29.700 0.086 0.000 0.756 127 E HN 0.485 nan 8.360 nan 0.000 0.491 128 F N 4.061 124.031 119.950 0.034 0.000 2.443 128 F HA 0.217 4.744 4.527 0.000 0.000 0.353 128 F C -2.056 173.762 175.800 0.029 0.000 1.101 128 F CA -2.608 55.412 58.000 0.033 0.000 1.226 128 F CB 0.755 39.780 39.000 0.043 0.000 1.140 128 F HN -0.161 nan 8.300 nan 0.000 0.557 129 P HA 0.181 nan 4.420 nan 0.000 0.286 129 P C -1.290 176.008 177.300 -0.005 0.000 1.269 129 P CA -0.437 62.562 63.100 -0.169 0.000 0.787 129 P CB 1.310 32.850 31.700 -0.266 0.000 0.920 130 A N 4.004 126.866 122.820 0.070 0.000 3.026 130 A HA 0.253 4.573 4.320 0.000 0.000 0.272 130 A C 0.281 177.887 177.584 0.037 0.000 1.782 130 A CA -0.222 51.868 52.037 0.089 0.000 1.451 130 A CB -0.996 18.038 19.000 0.058 0.000 1.081 130 A HN 0.467 nan 8.150 nan 0.000 0.611 131 V N 1.921 121.857 119.914 0.035 0.000 2.532 131 V HA 0.710 4.830 4.120 0.000 0.000 0.295 131 V C 0.621 176.741 176.094 0.043 0.000 1.041 131 V CA -0.246 62.063 62.300 0.015 0.000 0.926 131 V CB 1.480 33.288 31.823 -0.025 0.000 0.992 131 V HN 0.930 nan 8.190 nan 0.000 0.457 132 A N 4.176 127.020 122.820 0.040 0.000 2.351 132 A HA 0.375 4.695 4.320 0.000 0.000 0.257 132 A C 0.081 177.709 177.584 0.074 0.000 1.087 132 A CA -0.192 51.874 52.037 0.049 0.000 0.798 132 A CB 0.110 19.131 19.000 0.036 0.000 1.033 132 A HN 1.030 nan 8.150 nan 0.000 0.488 133 D N 0.323 120.770 120.400 0.078 0.000 2.455 133 D HA 0.047 4.687 4.640 0.000 0.000 0.241 133 D C 0.687 177.056 176.300 0.115 0.000 1.138 133 D CA 0.189 54.250 54.000 0.101 0.000 0.877 133 D CB 0.121 40.971 40.800 0.083 0.000 1.187 133 D HN 0.402 nan 8.370 nan 0.000 0.451 134 F N 4.102 124.061 119.950 0.016 0.000 2.171 134 F HA -0.091 4.436 4.527 0.000 0.000 0.300 134 F C 1.975 177.781 175.800 0.011 0.000 1.090 134 F CA 1.633 59.639 58.000 0.010 0.000 1.293 134 F CB -0.288 38.716 39.000 0.007 0.000 1.013 134 F HN 0.471 nan 8.300 nan 0.000 0.486 135 A N -0.556 122.227 122.820 -0.061 0.000 1.898 135 A HA -0.179 4.141 4.320 0.000 0.000 0.216 135 A C 2.341 179.825 177.584 -0.167 0.000 1.181 135 A CA 1.696 53.639 52.037 -0.157 0.000 0.620 135 A CB -1.632 17.364 19.000 -0.006 0.000 0.819 135 A HN 0.557 nan 8.150 nan 0.000 0.442 136 C N -1.170 118.079 119.300 -0.086 0.000 2.453 136 C HA -0.064 4.396 4.460 0.000 0.000 0.277 136 C C 3.034 177.967 174.990 -0.095 0.000 1.262 136 C CA 1.506 60.487 59.018 -0.063 0.000 1.718 136 C CB -1.465 26.270 27.740 -0.008 0.000 2.031 136 C HN 0.636 nan 8.230 nan 0.000 0.480 137 T N 0.557 115.044 114.554 -0.113 0.000 2.788 137 T HA -0.165 4.185 4.350 0.000 0.000 0.268 137 T C 1.784 176.375 174.700 -0.182 0.000 1.044 137 T CA 2.128 64.160 62.100 -0.113 0.000 1.139 137 T CB -0.494 68.332 68.868 -0.071 0.000 0.867 137 T HN 0.592 nan 8.240 nan 0.000 0.454 138 T N 1.935 116.284 114.554 -0.342 0.000 2.708 138 T HA -0.026 4.324 4.350 0.000 0.000 0.266 138 T C 2.426 177.010 174.700 -0.193 0.000 1.037 138 T CA 1.197 63.083 62.100 -0.356 0.000 1.146 138 T CB -0.584 67.926 68.868 -0.597 0.000 0.865 138 T HN 0.439 nan 8.240 nan 0.000 0.435 139 A N 1.164 123.886 122.820 -0.164 0.000 1.908 139 A HA -0.035 4.285 4.320 0.000 0.000 0.218 139 A C 2.309 179.850 177.584 -0.071 0.000 1.181 139 A CA 1.348 53.326 52.037 -0.098 0.000 0.627 139 A CB -0.885 18.068 19.000 -0.078 0.000 0.818 139 A HN 0.480 nan 8.150 nan 0.000 0.445 140 L N -0.797 120.385 121.223 -0.068 0.000 2.027 140 L HA -0.148 4.192 4.340 0.000 0.000 0.206 140 L C 2.548 179.392 176.870 -0.044 0.000 1.074 140 L CA 1.063 55.876 54.840 -0.045 0.000 0.745 140 L CB -0.611 41.426 42.059 -0.035 0.000 0.898 140 L HN 0.240 nan 8.230 nan 0.000 0.433 141 V N -0.034 119.846 119.914 -0.058 0.000 2.295 141 V HA -0.273 3.847 4.120 0.000 0.000 0.246 141 V C 2.414 178.482 176.094 -0.045 0.000 1.049 141 V CA 1.881 64.152 62.300 -0.049 0.000 1.024 141 V CB -0.488 31.302 31.823 -0.054 0.000 0.648 141 V HN 0.476 nan 8.190 nan 0.000 0.447 142 E N 0.234 120.403 120.200 -0.052 0.000 2.106 142 E HA -0.152 4.198 4.350 0.000 0.000 0.192 142 E C 2.307 178.888 176.600 -0.031 0.000 0.984 142 E CA 1.191 57.566 56.400 -0.041 0.000 0.806 142 E CB -0.295 29.377 29.700 -0.046 0.000 0.750 142 E HN 0.605 nan 8.360 nan 0.000 0.458 143 A N 1.729 124.530 122.820 -0.031 0.000 1.930 143 A HA -0.074 4.246 4.320 0.000 0.000 0.217 143 A C 2.417 179.993 177.584 -0.013 0.000 1.175 143 A CA 1.561 53.585 52.037 -0.021 0.000 0.627 143 A CB -0.502 18.485 19.000 -0.021 0.000 0.815 143 A HN 0.279 nan 8.150 nan 0.000 0.443 144 A N 0.188 122.998 122.820 -0.017 0.000 1.877 144 A HA -0.147 4.173 4.320 0.000 0.000 0.216 144 A C 2.073 179.648 177.584 -0.017 0.000 1.186 144 A CA 1.714 53.742 52.037 -0.015 0.000 0.620 144 A CB -0.367 18.616 19.000 -0.028 0.000 0.822 144 A HN 0.410 nan 8.150 nan 0.000 0.443 145 K N 0.761 121.147 120.400 -0.023 0.000 2.097 145 K HA -0.126 4.194 4.320 0.000 0.000 0.206 145 K C 2.229 178.821 176.600 -0.012 0.000 1.049 145 K CA 1.636 57.910 56.287 -0.021 0.000 0.933 145 K CB -0.778 31.709 32.500 -0.022 0.000 0.717 145 K HN 0.666 nan 8.250 nan 0.000 0.442 146 S N 1.375 117.069 115.700 -0.010 0.000 2.481 146 S HA -0.069 4.401 4.470 0.000 0.000 0.231 146 S C 1.825 176.426 174.600 0.002 0.000 0.996 146 S CA 0.723 58.919 58.200 -0.006 0.000 0.942 146 S CB -0.625 62.570 63.200 -0.008 0.000 0.768 146 S HN 0.486 nan 8.310 nan 0.000 0.520 147 I N -2.878 117.699 120.570 0.010 0.000 3.941 147 I HA 0.605 4.775 4.170 0.000 0.000 0.335 147 I C 1.140 177.278 176.117 0.036 0.000 1.402 147 I CA -0.048 61.269 61.300 0.029 0.000 1.112 147 I CB -0.287 37.742 38.000 0.049 0.000 1.043 147 I HN 0.241 nan 8.210 nan 0.000 0.395 148 G N 1.813 110.620 108.800 0.011 0.000 2.203 148 G HA2 -0.269 3.691 3.960 0.000 0.000 0.263 148 G HA3 -0.269 3.691 3.960 0.000 0.000 0.263 148 G C 0.428 175.317 174.900 -0.017 0.000 1.012 148 G CA 0.186 45.285 45.100 -0.001 0.000 0.749 148 G HN 0.988 nan 8.290 nan 0.000 0.512 149 A N -0.017 122.790 122.820 -0.021 0.000 2.425 149 A HA 0.645 4.965 4.320 0.000 0.000 0.249 149 A C 0.889 178.414 177.584 -0.099 0.000 1.084 149 A CA 0.837 52.833 52.037 -0.068 0.000 0.781 149 A CB 0.386 19.357 19.000 -0.048 0.000 1.019 149 A HN 0.798 nan 8.150 nan 0.000 0.490 150 T N 2.752 117.226 114.554 -0.133 0.000 2.751 150 T HA 0.426 4.776 4.350 0.000 0.000 0.290 150 T C 0.542 175.085 174.700 -0.263 0.000 0.919 150 T CA 0.714 62.709 62.100 -0.175 0.000 1.136 150 T CB -0.260 68.522 68.868 -0.144 0.000 0.875 150 T HN 0.907 nan 8.240 nan 0.000 0.532 151 T N 1.337 115.698 114.554 -0.323 0.000 2.861 151 T HA 0.473 4.823 4.350 0.000 0.000 0.287 151 T C -0.948 173.484 174.700 -0.447 0.000 1.003 151 T CA -1.045 60.875 62.100 -0.300 0.000 0.977 151 T CB 1.191 69.979 68.868 -0.134 0.000 0.996 151 T HN 0.563 nan 8.240 nan 0.000 0.448 152 H N 1.570 120.638 119.070 -0.004 0.000 2.489 152 H HA 0.618 5.174 4.556 0.000 0.000 0.343 152 H C -0.816 174.517 175.328 0.009 0.000 1.086 152 H CA -0.679 55.379 56.048 0.017 0.000 1.198 152 H CB 2.018 31.789 29.762 0.014 0.000 1.490 152 H HN 0.497 nan 8.280 nan 0.000 0.504 153 V N 2.170 122.157 119.914 0.120 0.000 2.487 153 V HA 0.718 4.838 4.120 0.000 0.000 0.298 153 V C 0.534 176.668 176.094 0.067 0.000 1.028 153 V CA -0.257 62.083 62.300 0.067 0.000 0.860 153 V CB 1.400 33.246 31.823 0.040 0.000 0.991 153 V HN 1.111 nan 8.190 nan 0.000 0.427 154 G N 3.147 111.974 108.800 0.045 0.000 2.360 154 G HA2 0.390 4.350 3.960 0.000 0.000 0.276 154 G HA3 0.390 4.350 3.960 0.000 0.000 0.276 154 G C -1.574 173.329 174.900 0.005 0.000 1.256 154 G CA -0.409 44.709 45.100 0.031 0.000 0.890 154 G HN 0.513 nan 8.290 nan 0.000 0.486 155 V N 0.842 120.749 119.914 -0.012 0.000 2.509 155 V HA 0.666 4.786 4.120 0.000 0.000 0.284 155 V C 0.273 176.320 176.094 -0.079 0.000 1.047 155 V CA -0.124 62.149 62.300 -0.044 0.000 0.952 155 V CB 1.382 33.175 31.823 -0.049 0.000 0.988 155 V HN 0.796 nan 8.190 nan 0.000 0.469 156 T N 3.519 118.013 114.554 -0.099 0.000 2.885 156 T HA 0.676 5.026 4.350 0.000 0.000 0.285 156 T C -0.104 174.477 174.700 -0.198 0.000 1.019 156 T CA -0.315 61.706 62.100 -0.132 0.000 1.010 156 T CB 1.695 70.516 68.868 -0.078 0.000 1.022 156 T HN 0.895 nan 8.240 nan 0.000 0.466 157 A N 1.932 124.586 122.820 -0.277 0.000 2.274 157 A HA 0.639 4.959 4.320 0.000 0.000 0.309 157 A C 0.278 177.807 177.584 -0.092 0.000 1.226 157 A CA -0.496 51.343 52.037 -0.329 0.000 0.853 157 A CB 0.517 19.156 19.000 -0.602 0.000 1.146 157 A HN 0.630 nan 8.150 nan 0.000 0.518 158 S N 1.985 117.639 115.700 -0.076 0.000 2.520 158 S HA 0.519 4.990 4.470 0.000 0.000 0.324 158 S C -0.140 174.468 174.600 0.013 0.000 1.069 158 S CA -0.324 57.869 58.200 -0.011 0.000 1.121 158 S CB 0.326 63.513 63.200 -0.021 0.000 0.971 158 S HN 0.952 nan 8.310 nan 0.000 0.463 159 S N 3.231 118.939 115.700 0.015 0.000 2.509 159 S HA 0.370 4.840 4.470 0.000 0.000 0.297 159 S C 0.392 174.969 174.600 -0.037 0.000 1.118 159 S CA -0.619 57.563 58.200 -0.030 0.000 1.074 159 S CB 1.217 64.332 63.200 -0.142 0.000 1.038 159 S HN 0.712 nan 8.310 nan 0.000 0.498 160 D N 1.936 122.319 120.400 -0.028 0.000 2.363 160 D HA 0.109 4.749 4.640 0.000 0.000 0.220 160 D C 0.728 177.011 176.300 -0.028 0.000 0.994 160 D CA 0.805 54.798 54.000 -0.012 0.000 0.890 160 D CB 0.232 41.043 40.800 0.017 0.000 0.906 160 D HN 0.711 nan 8.370 nan 0.000 0.530 161 T N -3.934 110.570 114.554 -0.083 0.000 2.907 161 T HA 0.291 4.641 4.350 0.000 0.000 0.292 161 T C 0.471 175.111 174.700 -0.100 0.000 1.043 161 T CA -0.889 61.175 62.100 -0.061 0.000 1.003 161 T CB 1.239 70.061 68.868 -0.076 0.000 1.084 161 T HN -0.109 nan 8.240 nan 0.000 0.483 162 F N 0.177 119.998 119.950 -0.214 0.000 2.416 162 F HA 0.216 4.743 4.527 0.000 0.000 0.296 162 F C 0.908 176.404 175.800 -0.506 0.000 1.099 162 F CA 0.664 58.431 58.000 -0.389 0.000 1.427 162 F CB 0.009 38.721 39.000 -0.479 0.000 1.079 162 F HN 0.688 nan 8.300 nan 0.000 0.536 163 Y N 0.585 120.829 120.300 -0.094 0.000 2.435 163 Y HA 0.168 4.718 4.550 0.000 0.000 0.251 163 Y C -0.542 175.177 175.900 -0.301 0.000 1.077 163 Y CA 0.327 58.325 58.100 -0.169 0.000 1.243 163 Y CB -1.743 36.711 38.460 -0.010 0.000 1.107 163 Y HN -0.242 nan 8.280 nan 0.000 0.496 164 P HA -0.072 nan 4.420 nan 0.000 0.221 164 P C 1.352 178.366 177.300 -0.477 0.000 1.150 164 P CA 2.054 65.015 63.100 -0.232 0.000 0.800 164 P CB -0.125 31.500 31.700 -0.125 0.000 0.787 165 G N 0.075 108.481 108.800 -0.657 0.000 2.534 165 G HA2 -0.165 3.795 3.960 0.000 0.000 0.217 165 G HA3 -0.165 3.795 3.960 0.000 0.000 0.217 165 G C 1.300 175.729 174.900 -0.786 0.000 1.128 165 G CA 0.167 44.584 45.100 -1.138 0.000 0.784 165 G HN 0.365 nan 8.290 nan 0.000 0.542 166 Q N -0.300 119.044 119.800 -0.759 0.000 2.201 166 Q HA 0.203 4.543 4.340 0.000 0.000 0.217 166 Q C -0.039 175.644 176.000 -0.529 0.000 0.860 166 Q CA -0.290 54.850 55.803 -1.105 0.000 0.984 166 Q CB 0.406 28.398 28.738 -1.245 0.000 1.095 166 Q HN 0.563 nan 8.270 nan 0.000 0.477 167 E N 1.781 121.782 120.200 -0.332 0.000 2.269 167 E HA -0.234 4.116 4.350 0.000 0.000 0.223 167 E C -0.931 175.481 176.600 -0.314 0.000 1.244 167 E CA 0.187 56.436 56.400 -0.252 0.000 0.713 167 E CB -0.344 29.350 29.700 -0.010 0.000 1.178 167 E HN 0.363 nan 8.360 nan 0.000 0.370 168 R N 0.084 120.391 120.500 -0.322 0.000 2.297 168 R HA 0.220 4.561 4.340 0.000 0.000 0.308 168 R C 0.276 176.430 176.300 -0.244 0.000 1.029 168 R CA -0.207 55.792 56.100 -0.168 0.000 0.929 168 R CB 0.519 30.797 30.300 -0.038 0.000 1.046 168 R HN 0.207 nan 8.270 nan 0.000 0.461 169 Y N 0.067 120.397 120.300 0.049 0.000 2.442 169 Y HA -0.005 4.545 4.550 0.000 0.000 0.250 169 Y C 0.672 176.593 175.900 0.035 0.000 1.113 169 Y CA -0.304 57.818 58.100 0.036 0.000 1.273 169 Y CB 0.515 38.989 38.460 0.023 0.000 1.138 169 Y HN 0.559 nan 8.280 nan 0.000 0.522 170 D N 1.193 121.700 120.400 0.179 0.000 2.801 170 D HA 0.060 4.700 4.640 0.000 0.000 0.232 170 D C 0.177 176.524 176.300 0.078 0.000 1.128 170 D CA 0.208 54.286 54.000 0.130 0.000 1.003 170 D CB -0.535 40.349 40.800 0.141 0.000 1.110 170 D HN 0.227 nan 8.370 nan 0.000 0.477 171 T N -3.803 110.768 114.554 0.029 0.000 2.804 171 T HA 0.230 4.580 4.350 0.000 0.000 0.290 171 T C 0.782 175.483 174.700 0.001 0.000 1.099 171 T CA -0.968 61.098 62.100 -0.057 0.000 1.011 171 T CB 0.816 69.623 68.868 -0.102 0.000 1.291 171 T HN 0.076 nan 8.240 nan 0.000 0.523 172 Y N 1.373 121.604 120.300 -0.116 0.000 2.128 172 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 172 Y C 2.706 178.585 175.900 -0.035 0.000 1.154 172 Y CA 2.631 60.689 58.100 -0.070 0.000 1.149 172 Y CB -0.175 38.236 38.460 -0.082 0.000 0.976 172 Y HN 0.742 nan 8.280 nan 0.000 0.505 173 S N -1.343 114.284 115.700 -0.122 0.000 2.470 173 S HA 0.199 4.670 4.470 0.000 0.000 0.222 173 S C 1.779 176.327 174.600 -0.087 0.000 1.024 173 S CA 0.471 58.563 58.200 -0.180 0.000 0.931 173 S CB -0.149 63.040 63.200 -0.019 0.000 0.791 173 S HN 0.923 nan 8.310 nan 0.000 0.513 174 G N 1.697 110.488 108.800 -0.015 0.000 2.155 174 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 174 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 174 G C 0.015 175.011 174.900 0.160 0.000 0.983 174 G CA 0.480 45.624 45.100 0.072 0.000 0.676 174 G HN 0.857 nan 8.290 nan 0.000 0.528 175 R N -0.590 119.969 120.500 0.097 0.000 2.664 175 R HA 0.710 5.050 4.340 0.000 0.000 0.286 175 R C -0.928 175.408 176.300 0.061 0.000 0.967 175 R CA -0.645 55.529 56.100 0.122 0.000 0.933 175 R CB 1.812 32.154 30.300 0.070 0.000 1.146 175 R HN 0.148 nan 8.270 nan 0.000 0.468 176 V N 4.235 124.203 119.914 0.089 0.000 2.531 176 V HA 0.230 4.351 4.120 0.000 0.000 0.301 176 V C 0.034 176.188 176.094 0.101 0.000 1.034 176 V CA -0.916 61.389 62.300 0.008 0.000 0.865 176 V CB 1.653 33.366 31.823 -0.182 0.000 0.995 176 V HN 0.684 nan 8.190 nan 0.000 0.424 177 V N 5.711 125.698 119.914 0.121 0.000 3.032 177 V HA 0.051 4.171 4.120 0.000 0.000 0.307 177 V C 1.863 178.023 176.094 0.111 0.000 1.097 177 V CA 0.747 63.121 62.300 0.123 0.000 1.191 177 V CB 0.919 32.833 31.823 0.151 0.000 0.964 177 V HN 0.978 nan 8.190 nan 0.000 0.494 178 R N 3.408 123.945 120.500 0.061 0.000 2.119 178 R HA -0.221 4.119 4.340 0.000 0.000 0.246 178 R C 2.294 178.580 176.300 -0.023 0.000 1.146 178 R CA 2.492 58.608 56.100 0.026 0.000 0.962 178 R CB -0.346 29.958 30.300 0.007 0.000 0.863 178 R HN 0.839 nan 8.270 nan 0.000 0.442 179 R N -0.594 119.857 120.500 -0.082 0.000 2.105 179 R HA -0.161 4.180 4.340 0.000 0.000 0.239 179 R C 1.327 177.379 176.300 -0.413 0.000 1.135 179 R CA 1.931 57.860 56.100 -0.285 0.000 0.967 179 R CB -0.204 29.842 30.300 -0.424 0.000 0.861 179 R HN 0.305 nan 8.270 nan 0.000 0.442 180 F N 0.258 120.228 119.950 0.032 0.000 2.721 180 F HA 0.242 4.769 4.527 0.000 0.000 0.301 180 F C 0.573 176.378 175.800 0.008 0.000 1.096 180 F CA -0.470 57.548 58.000 0.030 0.000 1.308 180 F CB 0.392 39.409 39.000 0.029 0.000 1.086 180 F HN -0.153 nan 8.300 nan 0.000 0.587 181 K N 0.623 121.109 120.400 0.143 0.000 2.416 181 K HA 0.311 4.631 4.320 0.000 0.000 0.283 181 K C 1.192 177.835 176.600 0.072 0.000 1.037 181 K CA 1.030 57.402 56.287 0.141 0.000 0.995 181 K CB 0.203 32.779 32.500 0.126 0.000 0.938 181 K HN 0.318 nan 8.250 nan 0.000 0.475 182 G N 2.412 111.268 108.800 0.094 0.000 2.184 182 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 182 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 182 G C 0.877 175.735 174.900 -0.071 0.000 0.975 182 G CA 0.886 45.996 45.100 0.016 0.000 0.642 182 G HN 0.778 nan 8.290 nan 0.000 0.536 183 S N -0.495 115.170 115.700 -0.059 0.000 2.383 183 S HA 0.004 4.474 4.470 0.000 0.000 0.227 183 S C 2.278 176.670 174.600 -0.346 0.000 1.026 183 S CA 1.717 59.749 58.200 -0.280 0.000 0.981 183 S CB -0.312 62.898 63.200 0.016 0.000 0.818 183 S HN 0.764 nan 8.310 nan 0.000 0.472 184 M N 1.555 121.185 119.600 0.049 0.000 2.080 184 M HA -0.140 4.340 4.480 0.000 0.000 0.260 184 M C 2.466 178.793 176.300 0.046 0.000 1.068 184 M CA 2.126 57.541 55.300 0.193 0.000 1.109 184 M CB -0.304 32.453 32.600 0.261 0.000 1.342 184 M HN 0.341 nan 8.290 nan 0.000 0.405 185 E N 0.608 120.805 120.200 -0.004 0.000 2.118 185 E HA -0.243 4.108 4.350 0.000 0.000 0.195 185 E C 1.592 178.146 176.600 -0.076 0.000 0.992 185 E CA 1.929 58.316 56.400 -0.021 0.000 0.804 185 E CB -0.189 29.499 29.700 -0.020 0.000 0.741 185 E HN 0.712 nan 8.360 nan 0.000 0.458 186 E N -0.520 119.552 120.200 -0.213 0.000 2.047 186 E HA -0.176 4.174 4.350 0.000 0.000 0.191 186 E C 2.114 178.618 176.600 -0.159 0.000 0.987 186 E CA 1.464 57.690 56.400 -0.289 0.000 0.799 186 E CB -0.399 28.984 29.700 -0.529 0.000 0.752 186 E HN 0.429 nan 8.360 nan 0.000 0.449 187 W N 1.501 122.810 121.300 0.015 0.000 2.358 187 W HA -0.189 4.471 4.660 -0.000 0.000 0.303 187 W C 2.494 178.984 176.519 -0.048 0.000 1.208 187 W CA 0.294 57.621 57.345 -0.030 0.000 1.274 187 W CB -0.214 29.193 29.460 -0.088 0.000 1.138 187 W HN 0.113 nan 8.180 nan 0.000 0.515 188 Q N 0.441 120.333 119.800 0.153 0.000 2.061 188 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 188 Q C 2.511 178.550 176.000 0.064 0.000 0.984 188 Q CA 1.927 57.778 55.803 0.080 0.000 0.846 188 Q CB -0.637 28.131 28.738 0.052 0.000 0.902 188 Q HN 0.341 nan 8.270 nan 0.000 0.421 189 A N 0.374 123.223 122.820 0.047 0.000 2.019 189 A HA -0.121 4.199 4.320 0.000 0.000 0.219 189 A C 1.804 179.417 177.584 0.048 0.000 1.164 189 A CA 1.168 53.224 52.037 0.031 0.000 0.644 189 A CB -0.309 18.694 19.000 0.005 0.000 0.805 189 A HN 0.316 nan 8.150 nan 0.000 0.449 190 M N -1.227 118.426 119.600 0.089 0.000 2.494 190 M HA 0.196 4.676 4.480 0.000 0.000 0.232 190 M C 1.234 177.585 176.300 0.086 0.000 1.137 190 M CA 0.683 56.046 55.300 0.105 0.000 1.012 190 M CB 0.277 32.989 32.600 0.187 0.000 1.567 190 M HN 0.589 nan 8.290 nan 0.000 0.486 191 G N 0.858 109.701 108.800 0.071 0.000 2.143 191 G HA2 -0.201 3.759 3.960 0.000 0.000 0.249 191 G HA3 -0.201 3.759 3.960 0.000 0.000 0.249 191 G C 0.037 174.959 174.900 0.038 0.000 0.981 191 G CA -0.254 44.877 45.100 0.052 0.000 0.665 191 G HN 0.319 nan 8.290 nan 0.000 0.528 192 V N 1.528 121.463 119.914 0.036 0.000 2.585 192 V HA 0.222 4.342 4.120 0.000 0.000 0.296 192 V C 1.851 177.904 176.094 -0.068 0.000 1.035 192 V CA 0.966 63.245 62.300 -0.036 0.000 1.084 192 V CB 1.284 33.061 31.823 -0.077 0.000 0.953 192 V HN 0.397 nan 8.190 nan 0.000 0.483 193 M N 3.200 122.746 119.600 -0.090 0.000 2.236 193 M HA 0.080 4.560 4.480 0.000 0.000 0.266 193 M C 0.679 176.892 176.300 -0.144 0.000 1.070 193 M CA 1.084 56.321 55.300 -0.105 0.000 1.137 193 M CB 0.028 32.581 32.600 -0.078 0.000 1.378 193 M HN 0.978 nan 8.290 nan 0.000 0.426 194 N N -1.999 116.590 118.700 -0.184 0.000 3.348 194 N HA 0.097 4.837 4.740 0.000 0.000 0.233 194 N C -2.032 173.330 175.510 -0.248 0.000 1.440 194 N CA -0.662 52.281 53.050 -0.177 0.000 0.887 194 N CB 1.035 39.471 38.487 -0.085 0.000 1.410 194 N HN -0.110 nan 8.380 nan 0.000 0.502 195 Y N -0.047 120.208 120.300 -0.075 0.000 2.387 195 Y HA 0.494 5.044 4.550 0.000 0.000 0.336 195 Y C 0.468 176.318 175.900 -0.082 0.000 1.067 195 Y CA -0.064 57.978 58.100 -0.097 0.000 1.114 195 Y CB 1.542 39.929 38.460 -0.122 0.000 1.208 195 Y HN 0.784 nan 8.280 nan 0.000 0.458 196 E N -0.126 120.135 120.200 0.101 0.000 2.391 196 E HA 0.524 4.874 4.350 0.000 0.000 0.256 196 E C -0.934 175.687 176.600 0.035 0.000 0.975 196 E CA -0.751 55.681 56.400 0.054 0.000 0.881 196 E CB 1.144 30.863 29.700 0.031 0.000 1.728 196 E HN 0.462 nan 8.360 nan 0.000 0.446 197 M N -0.609 119.006 119.600 0.024 0.000 2.289 197 M HA 0.345 4.825 4.480 0.000 0.000 0.335 197 M C -0.082 176.222 176.300 0.006 0.000 0.961 197 M CA 0.228 55.536 55.300 0.013 0.000 1.018 197 M CB 0.666 33.277 32.600 0.020 0.000 1.678 197 M HN 0.491 nan 8.290 nan 0.000 0.589 198 E N -0.543 119.659 120.200 0.004 0.000 2.500 198 E HA 0.065 4.415 4.350 0.000 0.000 0.217 198 E C 1.832 178.423 176.600 -0.014 0.000 0.848 198 E CA 0.538 56.935 56.400 -0.004 0.000 1.217 198 E CB 0.460 30.160 29.700 -0.000 0.000 1.217 198 E HN 0.307 nan 8.360 nan 0.000 0.573 199 S N 0.669 116.362 115.700 -0.011 0.000 2.406 199 S HA -0.020 4.450 4.470 0.000 0.000 0.228 199 S C 2.213 176.802 174.600 -0.019 0.000 1.020 199 S CA 0.822 59.012 58.200 -0.017 0.000 0.965 199 S CB -0.166 63.026 63.200 -0.013 0.000 0.798 199 S HN 0.209 nan 8.310 nan 0.000 0.488 200 A N 1.820 124.633 122.820 -0.012 0.000 1.908 200 A HA -0.052 4.268 4.320 0.000 0.000 0.218 200 A C 2.416 180.000 177.584 0.001 0.000 1.181 200 A CA 2.205 54.242 52.037 0.001 0.000 0.627 200 A CB -1.680 17.327 19.000 0.011 0.000 0.818 200 A HN 0.585 nan 8.150 nan 0.000 0.445 201 T N -0.048 114.498 114.554 -0.014 0.000 2.701 201 T HA -0.107 4.243 4.350 0.000 0.000 0.263 201 T C 1.870 176.487 174.700 -0.138 0.000 1.040 201 T CA 1.422 63.497 62.100 -0.041 0.000 1.147 201 T CB -0.441 68.413 68.868 -0.023 0.000 0.865 201 T HN 0.331 nan 8.240 nan 0.000 0.426 202 L N 1.260 122.409 121.223 -0.124 0.000 1.990 202 L HA -0.060 4.280 4.340 0.000 0.000 0.213 202 L C 2.200 178.979 176.870 -0.152 0.000 1.072 202 L CA 1.758 56.495 54.840 -0.172 0.000 0.755 202 L CB -0.793 41.200 42.059 -0.110 0.000 0.889 202 L HN 0.257 nan 8.230 nan 0.000 0.432 203 L N -1.492 119.689 121.223 -0.070 0.000 2.056 203 L HA -0.180 4.160 4.340 0.000 0.000 0.207 203 L C 2.351 179.222 176.870 0.001 0.000 1.078 203 L CA 1.681 56.508 54.840 -0.021 0.000 0.749 203 L CB -1.299 40.767 42.059 0.012 0.000 0.901 203 L HN 0.300 nan 8.230 nan 0.000 0.433 204 T N 0.839 115.394 114.554 0.001 0.000 2.708 204 T HA -0.203 4.147 4.350 0.000 0.000 0.266 204 T C 1.883 176.513 174.700 -0.116 0.000 1.037 204 T CA 1.923 64.052 62.100 0.048 0.000 1.146 204 T CB -0.269 68.652 68.868 0.089 0.000 0.865 204 T HN 0.443 nan 8.240 nan 0.000 0.435 205 M N 0.263 119.651 119.600 -0.353 0.000 2.213 205 M HA -0.014 4.466 4.480 0.000 0.000 0.263 205 M C 2.209 178.283 176.300 -0.377 0.000 1.062 205 M CA 1.478 56.364 55.300 -0.691 0.000 1.105 205 M CB -1.132 30.601 32.600 -1.445 0.000 1.385 205 M HN 0.188 nan 8.290 nan 0.000 0.417 206 C N 1.234 120.388 119.300 -0.244 0.000 2.505 206 C HA 0.223 4.683 4.460 0.000 0.000 0.279 206 C C 3.269 178.256 174.990 -0.006 0.000 1.316 206 C CA 0.843 59.790 59.018 -0.117 0.000 1.720 206 C CB -1.042 26.655 27.740 -0.071 0.000 2.050 206 C HN 0.753 nan 8.230 nan 0.000 0.493 207 A N 1.059 123.911 122.820 0.052 0.000 2.067 207 A HA -0.104 4.216 4.320 0.000 0.000 0.219 207 A C 2.125 179.830 177.584 0.201 0.000 1.158 207 A CA 1.991 54.135 52.037 0.178 0.000 0.661 207 A CB -0.536 18.641 19.000 0.295 0.000 0.801 207 A HN 0.698 nan 8.150 nan 0.000 0.452 208 S N -1.896 113.802 115.700 -0.003 0.000 2.556 208 S HA 0.175 4.645 4.470 0.000 0.000 0.216 208 S C 0.915 175.473 174.600 -0.070 0.000 0.970 208 S CA 0.189 58.276 58.200 -0.189 0.000 0.912 208 S CB 0.087 62.963 63.200 -0.540 0.000 0.790 208 S HN 0.625 nan 8.310 nan 0.000 0.504 209 Q N 0.161 119.949 119.800 -0.020 0.000 2.093 209 Q HA 0.343 4.683 4.340 0.000 0.000 0.217 209 Q C 0.737 176.758 176.000 0.035 0.000 0.785 209 Q CA 0.094 55.900 55.803 0.005 0.000 1.038 209 Q CB 1.109 29.840 28.738 -0.011 0.000 1.190 209 Q HN 0.632 nan 8.270 nan 0.000 0.468 210 G N 1.408 110.239 108.800 0.052 0.000 2.143 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.248 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.248 210 G C -0.024 174.922 174.900 0.077 0.000 0.991 210 G CA 0.179 45.318 45.100 0.065 0.000 0.689 210 G HN 0.254 nan 8.290 nan 0.000 0.522 211 L N -0.162 121.113 121.223 0.086 0.000 2.334 211 L HA 0.626 4.966 4.340 0.000 0.000 0.275 211 L C 1.016 177.968 176.870 0.136 0.000 1.036 211 L CA -1.089 53.834 54.840 0.138 0.000 0.807 211 L CB 1.154 43.331 42.059 0.196 0.000 1.231 211 L HN 0.051 nan 8.230 nan 0.000 0.438 212 R N 1.828 122.419 120.500 0.151 0.000 2.297 212 R HA 0.734 5.074 4.340 0.000 0.000 0.308 212 R C -0.667 175.737 176.300 0.173 0.000 1.029 212 R CA -0.456 55.720 56.100 0.125 0.000 0.929 212 R CB 1.470 31.819 30.300 0.081 0.000 1.046 212 R HN 0.716 nan 8.270 nan 0.000 0.461 213 A N 1.493 124.389 122.820 0.127 0.000 2.435 213 A HA 0.841 5.161 4.320 0.000 0.000 0.304 213 A C -0.693 176.935 177.584 0.074 0.000 1.064 213 A CA -0.663 51.448 52.037 0.124 0.000 0.727 213 A CB 2.223 21.269 19.000 0.077 0.000 1.284 213 A HN 0.765 nan 8.150 nan 0.000 0.415 214 G N -0.149 108.690 108.800 0.066 0.000 2.690 214 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 214 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 214 G C -1.215 173.704 174.900 0.032 0.000 1.403 214 G CA -0.443 44.678 45.100 0.034 0.000 0.864 214 G HN 1.065 nan 8.290 nan 0.000 0.480 215 M N 1.558 121.168 119.600 0.018 0.000 2.322 215 M HA 0.662 5.142 4.480 0.000 0.000 0.286 215 M C -1.959 174.347 176.300 0.009 0.000 1.111 215 M CA -0.823 54.486 55.300 0.016 0.000 0.941 215 M CB 2.261 34.868 32.600 0.012 0.000 1.671 215 M HN 0.638 nan 8.290 nan 0.000 0.470 216 V N 3.978 123.898 119.914 0.011 0.000 2.823 216 V HA 1.044 5.164 4.120 0.000 0.000 0.312 216 V C -1.500 174.601 176.094 0.012 0.000 1.072 216 V CA -0.075 62.230 62.300 0.009 0.000 0.937 216 V CB 2.039 33.866 31.823 0.006 0.000 1.013 216 V HN 1.056 nan 8.190 nan 0.000 0.430 217 A N 3.545 126.373 122.820 0.013 0.000 2.549 217 A HA 0.885 5.205 4.320 0.000 0.000 0.297 217 A C -0.271 177.323 177.584 0.016 0.000 1.061 217 A CA -0.139 51.906 52.037 0.015 0.000 0.690 217 A CB 1.808 20.815 19.000 0.012 0.000 1.287 217 A HN 1.577 nan 8.150 nan 0.000 0.402 218 G N 0.184 108.996 108.800 0.018 0.000 2.332 218 G HA2 0.526 4.487 3.960 0.000 0.000 0.310 218 G HA3 0.526 4.487 3.960 0.000 0.000 0.310 218 G C -0.500 174.408 174.900 0.013 0.000 1.123 218 G CA -0.336 44.775 45.100 0.018 0.000 0.873 218 G HN 0.913 nan 8.290 nan 0.000 0.460 219 V N 3.736 123.654 119.914 0.007 0.000 2.455 219 V HA 0.148 4.268 4.120 0.000 0.000 0.273 219 V C 1.252 177.347 176.094 0.002 0.000 1.045 219 V CA -0.002 62.298 62.300 0.001 0.000 0.976 219 V CB 0.750 32.569 31.823 -0.007 0.000 0.993 219 V HN 0.784 nan 8.190 nan 0.000 0.475 220 I N 3.045 123.619 120.570 0.007 0.000 4.181 220 I HA 0.528 4.698 4.170 0.000 0.000 0.331 220 I C 0.241 176.364 176.117 0.011 0.000 1.312 220 I CA 0.288 61.595 61.300 0.011 0.000 1.146 220 I CB 1.034 39.044 38.000 0.017 0.000 1.074 220 I HN 0.422 nan 8.210 nan 0.000 0.402 221 V N 1.150 121.069 119.914 0.008 0.000 3.216 221 V HA 0.539 4.659 4.120 0.000 0.000 0.302 221 V C -1.895 174.198 176.094 -0.002 0.000 1.286 221 V CA -0.539 61.766 62.300 0.009 0.000 1.048 221 V CB 2.476 34.312 31.823 0.021 0.000 1.081 221 V HN 0.393 nan 8.190 nan 0.000 0.442 222 N N 2.446 121.145 118.700 -0.002 0.000 2.594 222 N HA 0.305 5.045 4.740 0.000 0.000 0.280 222 N C 0.691 176.203 175.510 0.003 0.000 1.156 222 N CA -0.341 52.703 53.050 -0.010 0.000 0.831 222 N CB 1.701 40.171 38.487 -0.028 0.000 1.379 222 N HN 0.781 nan 8.380 nan 0.000 0.536 223 R N 0.685 121.192 120.500 0.012 0.000 2.241 223 R HA -0.069 4.271 4.340 0.000 0.000 0.224 223 R C 0.846 177.161 176.300 0.025 0.000 1.101 223 R CA 1.759 57.872 56.100 0.022 0.000 0.995 223 R CB -0.625 29.692 30.300 0.029 0.000 0.870 223 R HN 0.433 nan 8.270 nan 0.000 0.463 224 T N -2.800 111.765 114.554 0.018 0.000 3.144 224 T HA 0.126 4.476 4.350 0.000 0.000 0.249 224 T C 0.422 175.129 174.700 0.012 0.000 1.089 224 T CA -0.272 61.839 62.100 0.019 0.000 0.989 224 T CB 0.182 69.060 68.868 0.017 0.000 0.992 224 T HN 0.301 nan 8.240 nan 0.000 0.540 225 Q N 0.358 120.163 119.800 0.009 0.000 2.359 225 Q HA 0.590 4.930 4.340 0.000 0.000 0.275 225 Q C -0.619 175.388 176.000 0.012 0.000 1.082 225 Q CA -0.999 54.808 55.803 0.008 0.000 0.849 225 Q CB 2.072 30.811 28.738 0.001 0.000 1.377 225 Q HN 0.393 nan 8.270 nan 0.000 0.452 240 H N 2.171 121.231 119.070 -0.017 0.000 2.290 240 H HA 0.054 4.610 4.556 0.000 0.000 0.298 240 H C 2.500 177.818 175.328 -0.017 0.000 1.087 240 H CA 1.836 57.873 56.048 -0.017 0.000 1.291 240 H CB -0.356 29.398 29.762 -0.014 0.000 1.369 240 H HN 0.485 nan 8.280 nan 0.000 0.492 241 A N 0.671 123.564 122.820 0.123 0.000 1.930 241 A HA -0.094 4.226 4.320 0.000 0.000 0.217 241 A C 2.837 180.437 177.584 0.026 0.000 1.175 241 A CA 1.458 53.530 52.037 0.058 0.000 0.627 241 A CB -0.746 18.279 19.000 0.042 0.000 0.815 241 A HN 0.207 nan 8.150 nan 0.000 0.443 242 V N 0.209 120.130 119.914 0.012 0.000 2.343 242 V HA -0.271 3.849 4.120 0.000 0.000 0.247 242 V C 2.408 178.492 176.094 -0.016 0.000 1.051 242 V CA 2.279 64.573 62.300 -0.010 0.000 1.036 242 V CB -0.709 31.097 31.823 -0.028 0.000 0.654 242 V HN 0.524 nan 8.190 nan 0.000 0.451 243 K N -0.170 120.218 120.400 -0.020 0.000 2.057 243 K HA -0.121 4.199 4.320 0.000 0.000 0.207 243 K C 2.084 178.679 176.600 -0.009 0.000 1.049 243 K CA 1.634 57.907 56.287 -0.024 0.000 0.931 243 K CB -0.331 32.145 32.500 -0.040 0.000 0.714 243 K HN 0.402 nan 8.250 nan 0.000 0.440 244 I N 0.367 120.941 120.570 0.006 0.000 2.163 244 I HA -0.278 3.892 4.170 0.000 0.000 0.243 244 I C 2.393 178.508 176.117 -0.004 0.000 1.085 244 I CA 1.020 62.323 61.300 0.005 0.000 1.347 244 I CB -0.290 37.718 38.000 0.014 0.000 1.044 244 I HN 0.003 nan 8.210 nan 0.000 0.408 245 V N 0.379 120.291 119.914 -0.003 0.000 2.427 245 V HA -0.182 3.938 4.120 0.000 0.000 0.248 245 V C 2.315 178.403 176.094 -0.010 0.000 1.051 245 V CA 1.557 63.854 62.300 -0.005 0.000 1.048 245 V CB 0.200 32.023 31.823 0.000 0.000 0.666 245 V HN 0.213 nan 8.190 nan 0.000 0.456 246 V N -0.104 119.802 119.914 -0.013 0.000 2.379 246 V HA -0.205 3.915 4.120 0.000 0.000 0.245 246 V C 2.405 178.490 176.094 -0.017 0.000 1.044 246 V CA 2.196 64.486 62.300 -0.016 0.000 1.036 246 V CB -0.596 31.215 31.823 -0.020 0.000 0.664 246 V HN 0.687 nan 8.190 nan 0.000 0.453 247 E N 0.711 120.901 120.200 -0.016 0.000 2.110 247 E HA -0.207 4.143 4.350 0.000 0.000 0.193 247 E C 2.140 178.728 176.600 -0.020 0.000 0.988 247 E CA 1.564 57.954 56.400 -0.017 0.000 0.804 247 E CB -0.339 29.352 29.700 -0.015 0.000 0.745 247 E HN 0.546 nan 8.360 nan 0.000 0.458 248 A N 0.737 123.544 122.820 -0.020 0.000 1.930 248 A HA -0.030 4.290 4.320 0.000 0.000 0.217 248 A C 2.410 179.978 177.584 -0.026 0.000 1.175 248 A CA 1.661 53.682 52.037 -0.026 0.000 0.627 248 A CB -0.871 18.113 19.000 -0.026 0.000 0.815 248 A HN 0.407 nan 8.150 nan 0.000 0.443 249 A N 0.328 123.135 122.820 -0.022 0.000 1.940 249 A HA -0.193 4.127 4.320 0.000 0.000 0.219 249 A C 2.193 179.763 177.584 -0.024 0.000 1.176 249 A CA 1.496 53.519 52.037 -0.024 0.000 0.631 249 A CB -0.504 18.483 19.000 -0.021 0.000 0.814 249 A HN 0.586 nan 8.150 nan 0.000 0.446 250 R N -0.501 119.987 120.500 -0.021 0.000 2.152 250 R HA -0.095 4.245 4.340 0.000 0.000 0.232 250 R C 2.003 178.291 176.300 -0.020 0.000 1.117 250 R CA 1.389 57.478 56.100 -0.019 0.000 0.981 250 R CB -0.294 29.997 30.300 -0.016 0.000 0.870 250 R HN 0.529 nan 8.270 nan 0.000 0.451 251 R N 0.414 120.900 120.500 -0.023 0.000 2.275 251 R HA 0.084 4.424 4.340 0.000 0.000 0.199 251 R C 1.514 177.799 176.300 -0.025 0.000 0.989 251 R CA 0.547 56.633 56.100 -0.025 0.000 1.016 251 R CB 0.110 30.391 30.300 -0.031 0.000 0.918 251 R HN 0.196 nan 8.270 nan 0.000 0.473 252 L N 0.505 121.712 121.223 -0.027 0.000 2.693 252 L HA 0.230 4.570 4.340 0.000 0.000 0.235 252 L C 0.551 177.405 176.870 -0.026 0.000 1.127 252 L CA -0.193 54.631 54.840 -0.026 0.000 0.914 252 L CB 0.187 42.228 42.059 -0.030 0.000 1.193 252 L HN 0.035 nan 8.230 nan 0.000 0.502 253 L N 0.000 121.209 121.223 -0.024 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502