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 3ico_1_D DATA FIRST_RESID 1 DATA SEQUENCE MSSSIEIFPD SDILVAAAGK RLVGAIGAAV AARGQALIVL TGGGNGIALL DATA SEQUENCE RYLSAQAQQI EWSKVHLFWG DERYVPEDDD ERNLKQARRA LLNHVDIPSN DATA SEQUENCE QVHPMAASDG DFGGDLDAAA LAYEQVLAAS AAPGDPAPNF DVHLLGMGPE DATA SEQUENCE GHINSLFPHS PAVLESTRMV VAVDDSPKPP PRRITLTLPA IQRSREVWLL DATA SEQUENCE VSGPGKADAV AAAIGGADPV SVPAAGAVGR QNTLWLLDRD AAAKLPS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.029 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 S N 1.218 116.940 115.700 0.037 0.000 2.564 2 S HA 1.024 5.479 4.470 -0.026 0.000 0.274 2 S C -0.282 174.351 174.600 0.054 0.000 1.124 2 S CA 0.310 58.533 58.200 0.039 0.000 0.869 2 S CB 1.750 64.970 63.200 0.032 0.000 1.105 2 S HN 2.499 nan 8.310 nan 0.000 0.472 3 S N 1.879 117.618 115.700 0.064 0.000 2.564 3 S HA 0.875 5.330 4.470 -0.026 0.000 0.274 3 S C -1.204 173.450 174.600 0.090 0.000 1.124 3 S CA -0.560 57.700 58.200 0.100 0.000 0.869 3 S CB 1.746 65.044 63.200 0.162 0.000 1.105 3 S HN 0.625 nan 8.310 nan 0.000 0.472 4 S N 1.178 116.945 115.700 0.112 0.000 2.541 4 S HA 0.638 5.093 4.470 -0.026 0.000 0.280 4 S C -1.017 173.661 174.600 0.131 0.000 1.112 4 S CA -0.729 57.513 58.200 0.069 0.000 0.925 4 S CB 1.026 64.226 63.200 -0.001 0.000 1.067 4 S HN 0.736 nan 8.310 nan 0.000 0.479 5 I N 2.167 122.772 120.570 0.059 0.000 2.389 5 I HA 0.384 4.539 4.170 -0.026 0.000 0.288 5 I C -0.213 175.882 176.117 -0.036 0.000 0.999 5 I CA -0.298 61.032 61.300 0.049 0.000 1.129 5 I CB 1.535 39.516 38.000 -0.031 0.000 1.288 5 I HN 0.535 nan 8.210 nan 0.000 0.444 6 E N 6.890 127.066 120.200 -0.039 0.000 2.199 6 E HA 0.628 4.963 4.350 -0.026 0.000 0.269 6 E C -1.084 175.342 176.600 -0.290 0.000 0.899 6 E CA -0.726 55.539 56.400 -0.225 0.000 0.772 6 E CB 2.959 32.533 29.700 -0.209 0.000 1.155 6 E HN 0.429 nan 8.360 nan 0.000 0.408 7 I N 3.094 123.374 120.570 -0.483 0.000 2.436 7 I HA 0.376 4.531 4.170 -0.026 0.000 0.289 7 I C -0.950 174.851 176.117 -0.526 0.000 1.010 7 I CA -0.622 60.484 61.300 -0.323 0.000 1.098 7 I CB 0.903 38.806 38.000 -0.161 0.000 1.266 7 I HN 0.365 nan 8.210 nan 0.000 0.434 8 F N 6.298 126.241 119.950 -0.011 0.000 2.522 8 F HA 0.460 4.972 4.527 -0.025 0.000 0.324 8 F C -1.516 174.280 175.800 -0.005 0.000 1.077 8 F CA -1.850 56.143 58.000 -0.011 0.000 0.944 8 F CB 1.141 40.133 39.000 -0.013 0.000 1.175 8 F HN 0.296 nan 8.300 nan 0.000 0.468 9 P HA -0.084 nan 4.420 nan 0.000 0.220 9 P C -0.720 176.636 177.300 0.094 0.000 1.148 9 P CA 1.387 64.544 63.100 0.095 0.000 0.803 9 P CB -0.085 31.659 31.700 0.072 0.000 0.782 10 D N -3.563 116.908 120.400 0.118 0.000 2.665 10 D HA 0.205 4.830 4.640 -0.026 0.000 0.287 10 D C 0.447 176.779 176.300 0.052 0.000 1.266 10 D CA -0.658 53.386 54.000 0.073 0.000 0.830 10 D CB 0.106 40.936 40.800 0.049 0.000 1.356 10 D HN -0.286 nan 8.370 nan 0.000 0.437 11 S N -0.996 114.717 115.700 0.020 0.000 2.528 11 S HA -0.000 4.454 4.470 -0.026 0.000 0.219 11 S C 0.723 175.288 174.600 -0.058 0.000 0.985 11 S CA 0.321 58.509 58.200 -0.021 0.000 0.914 11 S CB -0.245 62.955 63.200 -0.000 0.000 0.776 11 S HN 0.420 nan 8.310 nan 0.000 0.526 12 D N 2.284 122.666 120.400 -0.031 0.000 2.084 12 D HA 0.028 4.652 4.640 -0.026 0.000 0.196 12 D C 1.710 177.963 176.300 -0.079 0.000 0.985 12 D CA 0.880 54.861 54.000 -0.032 0.000 0.826 12 D CB -0.331 40.470 40.800 0.001 0.000 0.978 12 D HN 0.405 nan 8.370 nan 0.000 0.456 13 I N 0.373 120.896 120.570 -0.078 0.000 2.394 13 I HA -0.158 3.997 4.170 -0.026 0.000 0.251 13 I C 2.136 177.985 176.117 -0.447 0.000 1.136 13 I CA 0.499 61.727 61.300 -0.121 0.000 1.425 13 I CB 0.118 38.136 38.000 0.030 0.000 1.079 13 I HN 0.007 nan 8.210 nan 0.000 0.425 14 L N 0.038 120.923 121.223 -0.565 0.000 1.970 14 L HA -0.247 4.077 4.340 -0.026 0.000 0.212 14 L C 2.475 178.961 176.870 -0.639 0.000 1.071 14 L CA 1.812 56.051 54.840 -1.003 0.000 0.751 14 L CB -0.301 41.497 42.059 -0.436 0.000 0.889 14 L HN 0.045 nan 8.230 nan 0.000 0.432 15 V N 0.272 119.985 119.914 -0.334 0.000 2.343 15 V HA -0.309 3.796 4.120 -0.026 0.000 0.247 15 V C 2.804 178.703 176.094 -0.326 0.000 1.051 15 V CA 1.732 63.891 62.300 -0.235 0.000 1.036 15 V CB -1.131 30.630 31.823 -0.104 0.000 0.654 15 V HN 0.633 nan 8.190 nan 0.000 0.451 16 A N 0.005 122.653 122.820 -0.286 0.000 1.902 16 A HA -0.132 4.173 4.320 -0.026 0.000 0.217 16 A C 2.427 179.756 177.584 -0.425 0.000 1.181 16 A CA 2.174 54.026 52.037 -0.309 0.000 0.623 16 A CB -0.798 18.178 19.000 -0.040 0.000 0.818 16 A HN 0.578 nan 8.150 nan 0.000 0.443 17 A N -0.262 122.339 122.820 -0.365 0.000 1.898 17 A HA 0.195 4.499 4.320 -0.026 0.000 0.216 17 A C 2.493 179.907 177.584 -0.284 0.000 1.181 17 A CA 1.994 53.863 52.037 -0.280 0.000 0.620 17 A CB -0.963 17.876 19.000 -0.268 0.000 0.819 17 A HN 1.042 nan 8.150 nan 0.000 0.442 18 A N -0.364 122.255 122.820 -0.336 0.000 1.902 18 A HA 0.133 4.438 4.320 -0.026 0.000 0.217 18 A C 2.415 179.921 177.584 -0.130 0.000 1.181 18 A CA 1.915 53.841 52.037 -0.185 0.000 0.623 18 A CB -1.419 17.517 19.000 -0.106 0.000 0.818 18 A HN 0.708 nan 8.150 nan 0.000 0.443 19 G N -0.006 108.521 108.800 -0.455 0.000 2.459 19 G HA2 -0.336 3.608 3.960 -0.026 0.000 0.217 19 G HA3 -0.336 3.608 3.960 -0.026 0.000 0.217 19 G C 1.649 176.327 174.900 -0.370 0.000 1.183 19 G CA 1.433 46.084 45.100 -0.748 0.000 0.776 19 G HN 0.631 nan 8.290 nan 0.000 0.552 20 K N 0.181 120.371 120.400 -0.350 0.000 2.097 20 K HA -0.025 4.280 4.320 -0.026 0.000 0.206 20 K C 2.507 179.136 176.600 0.047 0.000 1.049 20 K CA 1.086 57.380 56.287 0.012 0.000 0.933 20 K CB -0.206 32.315 32.500 0.034 0.000 0.717 20 K HN 0.219 nan 8.250 nan 0.000 0.442 21 R N 0.231 120.742 120.500 0.019 0.000 2.075 21 R HA -0.114 4.210 4.340 -0.026 0.000 0.232 21 R C 2.301 178.791 176.300 0.316 0.000 1.126 21 R CA 1.363 57.523 56.100 0.102 0.000 0.963 21 R CB -0.283 29.965 30.300 -0.086 0.000 0.858 21 R HN 0.258 nan 8.270 nan 0.000 0.435 22 L N 0.565 122.005 121.223 0.361 0.000 2.056 22 L HA -0.106 4.219 4.340 -0.026 0.000 0.207 22 L C 2.059 178.987 176.870 0.096 0.000 1.078 22 L CA 1.422 56.412 54.840 0.250 0.000 0.749 22 L CB -0.408 41.727 42.059 0.127 0.000 0.901 22 L HN -0.085 nan 8.230 nan 0.000 0.433 23 V N 0.321 120.296 119.914 0.102 0.000 2.282 23 V HA -0.275 3.829 4.120 -0.026 0.000 0.249 23 V C 2.638 178.751 176.094 0.032 0.000 1.057 23 V CA 1.944 64.278 62.300 0.055 0.000 1.032 23 V CB -1.808 30.083 31.823 0.114 0.000 0.645 23 V HN 0.628 nan 8.190 nan 0.000 0.447 24 G N -0.514 108.329 108.800 0.072 0.000 2.446 24 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.217 24 G HA3 -0.229 3.715 3.960 -0.026 0.000 0.217 24 G C 1.775 176.712 174.900 0.062 0.000 1.168 24 G CA 1.133 46.270 45.100 0.063 0.000 0.771 24 G HN 0.638 nan 8.290 nan 0.000 0.551 25 A N 0.632 123.515 122.820 0.105 0.000 1.933 25 A HA 0.032 4.337 4.320 -0.026 0.000 0.218 25 A C 2.416 180.005 177.584 0.009 0.000 1.175 25 A CA 1.336 53.426 52.037 0.087 0.000 0.628 25 A CB -0.346 18.734 19.000 0.134 0.000 0.814 25 A HN 0.396 nan 8.150 nan 0.000 0.444 26 I N -0.424 120.128 120.570 -0.030 0.000 2.142 26 I HA -0.207 3.948 4.170 -0.026 0.000 0.240 26 I C 2.748 178.828 176.117 -0.062 0.000 1.078 26 I CA 1.206 62.462 61.300 -0.074 0.000 1.343 26 I CB -0.697 37.216 38.000 -0.145 0.000 1.046 26 I HN 0.397 nan 8.210 nan 0.000 0.405 27 G N 0.421 109.187 108.800 -0.055 0.000 2.440 27 G HA2 -0.262 3.682 3.960 -0.026 0.000 0.218 27 G HA3 -0.262 3.682 3.960 -0.026 0.000 0.218 27 G C 1.845 176.734 174.900 -0.018 0.000 1.154 27 G CA 0.898 45.973 45.100 -0.043 0.000 0.767 27 G HN 0.503 nan 8.290 nan 0.000 0.552 28 A N 1.151 123.970 122.820 -0.001 0.000 1.877 28 A HA 0.273 4.578 4.320 -0.026 0.000 0.216 28 A C 2.835 180.422 177.584 0.005 0.000 1.186 28 A CA 2.337 54.379 52.037 0.010 0.000 0.620 28 A CB -0.840 18.176 19.000 0.028 0.000 0.822 28 A HN 0.792 nan 8.150 nan 0.000 0.443 29 A N -0.567 122.254 122.820 0.001 0.000 1.873 29 A HA 0.019 4.324 4.320 -0.026 0.000 0.215 29 A C 2.239 179.822 177.584 -0.001 0.000 1.186 29 A CA 1.771 53.807 52.037 -0.000 0.000 0.616 29 A CB -0.999 18.000 19.000 -0.002 0.000 0.823 29 A HN 0.394 nan 8.150 nan 0.000 0.442 30 V N 0.041 119.951 119.914 -0.007 0.000 2.287 30 V HA -0.284 3.821 4.120 -0.026 0.000 0.248 30 V C 3.078 179.171 176.094 -0.002 0.000 1.053 30 V CA 2.059 64.357 62.300 -0.003 0.000 1.027 30 V CB -1.389 30.422 31.823 -0.019 0.000 0.646 30 V HN 0.621 nan 8.190 nan 0.000 0.447 31 A N -0.032 122.785 122.820 -0.006 0.000 1.883 31 A HA -0.174 4.131 4.320 -0.026 0.000 0.217 31 A C 2.395 179.979 177.584 0.000 0.000 1.186 31 A CA 2.461 54.496 52.037 -0.002 0.000 0.624 31 A CB -0.816 18.183 19.000 -0.002 0.000 0.822 31 A HN 0.602 nan 8.150 nan 0.000 0.444 32 A N -1.199 121.622 122.820 0.001 0.000 1.897 32 A HA 0.014 4.319 4.320 -0.026 0.000 0.215 32 A C 2.160 179.742 177.584 -0.003 0.000 1.181 32 A CA 1.454 53.491 52.037 -0.000 0.000 0.620 32 A CB -0.157 18.844 19.000 0.001 0.000 0.821 32 A HN 0.509 nan 8.150 nan 0.000 0.443 33 R N -2.798 117.700 120.500 -0.003 0.000 2.531 33 R HA 0.281 4.605 4.340 -0.026 0.000 0.316 33 R C 0.958 177.257 176.300 -0.002 0.000 0.955 33 R CA 0.512 56.608 56.100 -0.008 0.000 1.120 33 R CB 0.698 30.988 30.300 -0.017 0.000 1.361 33 R HN 0.646 nan 8.270 nan 0.000 0.534 34 G N 2.101 110.905 108.800 0.007 0.000 2.148 34 G HA2 -0.325 3.619 3.960 -0.026 0.000 0.254 34 G HA3 -0.325 3.619 3.960 -0.026 0.000 0.254 34 G C -0.138 174.788 174.900 0.043 0.000 0.981 34 G CA 0.811 45.923 45.100 0.020 0.000 0.670 34 G HN 0.442 nan 8.290 nan 0.000 0.528 35 Q N -1.763 118.059 119.800 0.037 0.000 2.472 35 Q HA 0.740 5.065 4.340 -0.026 0.000 0.281 35 Q C -0.965 175.073 176.000 0.064 0.000 0.997 35 Q CA -0.565 55.287 55.803 0.082 0.000 0.828 35 Q CB 1.476 30.223 28.738 0.015 0.000 1.443 35 Q HN 1.455 nan 8.270 nan 0.000 0.390 36 A N 2.882 125.777 122.820 0.125 0.000 2.304 36 A HA 0.683 4.988 4.320 -0.026 0.000 0.314 36 A C -1.016 176.670 177.584 0.171 0.000 1.187 36 A CA -0.778 51.311 52.037 0.086 0.000 0.810 36 A CB 0.812 19.822 19.000 0.017 0.000 1.183 36 A HN 0.640 nan 8.150 nan 0.000 0.487 37 L N 4.429 125.741 121.223 0.149 0.000 2.295 37 L HA 0.461 4.786 4.340 -0.026 0.000 0.281 37 L C -0.918 176.095 176.870 0.240 0.000 1.018 37 L CA -0.401 54.616 54.840 0.295 0.000 0.841 37 L CB 0.866 43.076 42.059 0.251 0.000 1.218 37 L HN 0.476 nan 8.230 nan 0.000 0.424 38 I N 4.067 124.762 120.570 0.208 0.000 2.406 38 I HA 0.347 4.501 4.170 -0.026 0.000 0.290 38 I C 0.037 176.097 176.117 -0.095 0.000 0.999 38 I CA -0.706 60.582 61.300 -0.019 0.000 1.124 38 I CB 2.073 40.014 38.000 -0.099 0.000 1.289 38 I HN 0.114 nan 8.210 nan 0.000 0.441 39 V N 6.916 126.617 119.914 -0.354 0.000 2.406 39 V HA 0.391 4.496 4.120 -0.026 0.000 0.272 39 V C 0.539 176.290 176.094 -0.572 0.000 1.043 39 V CA -0.503 61.432 62.300 -0.610 0.000 0.915 39 V CB 1.409 32.444 31.823 -1.313 0.000 0.988 39 V HN 0.458 nan 8.190 nan 0.000 0.466 40 L N 3.807 124.651 121.223 -0.632 0.000 2.431 40 L HA 0.712 5.036 4.340 -0.026 0.000 0.260 40 L C 0.427 177.076 176.870 -0.368 0.000 1.098 40 L CA -0.123 54.370 54.840 -0.577 0.000 0.800 40 L CB 1.696 43.215 42.059 -0.901 0.000 1.210 40 L HN 0.662 nan 8.230 nan 0.000 0.465 41 T N -0.853 113.606 114.554 -0.158 0.000 2.838 41 T HA 0.661 4.995 4.350 -0.026 0.000 0.292 41 T C -0.212 174.542 174.700 0.091 0.000 1.113 41 T CA -0.076 62.034 62.100 0.017 0.000 1.008 41 T CB 1.861 70.742 68.868 0.022 0.000 1.259 41 T HN 0.748 nan 8.240 nan 0.000 0.520 42 G N -0.637 108.237 108.800 0.123 0.000 2.828 42 G HA2 0.690 4.635 3.960 -0.026 0.000 0.244 42 G HA3 0.690 4.635 3.960 -0.026 0.000 0.244 42 G C 0.443 175.391 174.900 0.079 0.000 1.365 42 G CA -0.127 45.045 45.100 0.120 0.000 1.041 42 G HN 1.640 nan 8.290 nan 0.000 0.560 43 G N -2.571 106.276 108.800 0.077 0.000 2.730 43 G HA2 0.329 4.273 3.960 -0.026 0.000 0.686 43 G HA3 0.329 4.273 3.960 -0.026 0.000 0.686 43 G C 1.066 175.998 174.900 0.052 0.000 1.343 43 G CA 0.173 45.309 45.100 0.060 0.000 0.826 43 G HN 1.686 nan 8.290 nan 0.000 0.582 44 G N 0.097 108.924 108.800 0.046 0.000 2.459 44 G HA2 -0.238 3.706 3.960 -0.026 0.000 0.217 44 G HA3 -0.238 3.706 3.960 -0.026 0.000 0.217 44 G C 1.579 176.500 174.900 0.035 0.000 1.183 44 G CA 1.773 46.898 45.100 0.041 0.000 0.776 44 G HN 0.773 nan 8.290 nan 0.000 0.552 45 N N 1.088 119.805 118.700 0.029 0.000 2.142 45 N HA -0.072 4.653 4.740 -0.026 0.000 0.186 45 N C 2.375 177.900 175.510 0.025 0.000 1.023 45 N CA 1.343 54.405 53.050 0.019 0.000 0.852 45 N CB -0.920 37.575 38.487 0.013 0.000 0.998 45 N HN 0.308 nan 8.380 nan 0.000 0.424 46 G N 1.734 110.553 108.800 0.031 0.000 2.440 46 G HA2 -0.166 3.779 3.960 -0.026 0.000 0.218 46 G HA3 -0.166 3.779 3.960 -0.026 0.000 0.218 46 G C 1.423 176.348 174.900 0.042 0.000 1.154 46 G CA 0.423 45.541 45.100 0.031 0.000 0.767 46 G HN 0.170 nan 8.290 nan 0.000 0.552 47 I N 1.789 122.392 120.570 0.055 0.000 2.353 47 I HA -0.016 4.138 4.170 -0.026 0.000 0.248 47 I C 3.239 179.395 176.117 0.066 0.000 1.119 47 I CA 0.902 62.242 61.300 0.067 0.000 1.417 47 I CB -1.364 36.679 38.000 0.072 0.000 1.078 47 I HN 0.249 nan 8.210 nan 0.000 0.421 48 A N 0.918 123.772 122.820 0.056 0.000 1.940 48 A HA -0.226 4.079 4.320 -0.026 0.000 0.219 48 A C 2.307 179.940 177.584 0.081 0.000 1.176 48 A CA 1.545 53.617 52.037 0.059 0.000 0.631 48 A CB -0.883 18.141 19.000 0.040 0.000 0.814 48 A HN 0.383 nan 8.150 nan 0.000 0.446 49 L N -0.211 121.050 121.223 0.064 0.000 2.093 49 L HA -0.066 4.259 4.340 -0.026 0.000 0.208 49 L C 2.205 179.153 176.870 0.130 0.000 1.085 49 L CA 1.538 56.421 54.840 0.072 0.000 0.755 49 L CB -0.526 41.555 42.059 0.037 0.000 0.904 49 L HN 0.415 nan 8.230 nan 0.000 0.435 50 L N -0.969 120.316 121.223 0.104 0.000 2.083 50 L HA -0.183 4.142 4.340 -0.026 0.000 0.209 50 L C 2.731 179.681 176.870 0.133 0.000 1.083 50 L CA 1.133 56.042 54.840 0.116 0.000 0.752 50 L CB -0.625 41.487 42.059 0.089 0.000 0.899 50 L HN 0.241 nan 8.230 nan 0.000 0.433 51 R N -0.864 119.705 120.500 0.115 0.000 2.096 51 R HA -0.214 4.110 4.340 -0.026 0.000 0.235 51 R C 2.284 178.649 176.300 0.108 0.000 1.127 51 R CA 1.720 57.871 56.100 0.086 0.000 0.968 51 R CB -0.523 29.815 30.300 0.063 0.000 0.861 51 R HN 0.332 nan 8.270 nan 0.000 0.440 52 Y N 1.670 121.992 120.300 0.036 0.000 2.145 52 Y HA -0.184 4.350 4.550 -0.026 0.000 0.286 52 Y C 2.101 178.044 175.900 0.072 0.000 1.145 52 Y CA 1.435 59.559 58.100 0.040 0.000 1.148 52 Y CB -0.188 38.292 38.460 0.034 0.000 0.981 52 Y HN -0.067 nan 8.280 nan 0.000 0.507 53 L N -0.971 120.466 121.223 0.356 0.000 2.043 53 L HA -0.293 4.031 4.340 -0.026 0.000 0.212 53 L C 2.763 179.788 176.870 0.258 0.000 1.075 53 L CA 1.653 56.691 54.840 0.331 0.000 0.752 53 L CB -0.944 41.336 42.059 0.369 0.000 0.891 53 L HN 0.216 nan 8.230 nan 0.000 0.432 54 S N -0.412 115.377 115.700 0.148 0.000 2.356 54 S HA -0.172 4.283 4.470 -0.026 0.000 0.223 54 S C 2.111 176.711 174.600 -0.001 0.000 1.032 54 S CA 1.269 59.502 58.200 0.056 0.000 1.005 54 S CB -0.124 63.068 63.200 -0.014 0.000 0.867 54 S HN 0.473 nan 8.310 nan 0.000 0.449 55 A N 0.388 123.166 122.820 -0.070 0.000 2.019 55 A HA -0.033 4.271 4.320 -0.026 0.000 0.219 55 A C 1.756 179.266 177.584 -0.123 0.000 1.164 55 A CA 1.129 53.086 52.037 -0.133 0.000 0.644 55 A CB -0.211 18.657 19.000 -0.221 0.000 0.805 55 A HN 0.546 nan 8.150 nan 0.000 0.449 56 Q N -1.135 118.609 119.800 -0.094 0.000 2.201 56 Q HA 0.412 4.737 4.340 -0.026 0.000 0.236 56 Q C 1.578 177.649 176.000 0.117 0.000 0.857 56 Q CA 0.512 56.291 55.803 -0.040 0.000 1.025 56 Q CB 0.120 28.804 28.738 -0.090 0.000 1.124 56 Q HN 0.600 nan 8.270 nan 0.000 0.473 57 A N 0.934 123.873 122.820 0.199 0.000 1.917 57 A HA -0.241 4.064 4.320 -0.026 0.000 0.219 57 A C 1.942 179.763 177.584 0.396 0.000 1.182 57 A CA 1.330 53.636 52.037 0.450 0.000 0.633 57 A CB -0.091 19.076 19.000 0.279 0.000 0.819 57 A HN 0.240 nan 8.150 nan 0.000 0.448 58 Q N -0.437 119.474 119.800 0.186 0.000 2.364 58 Q HA -0.132 4.193 4.340 -0.026 0.000 0.209 58 Q C 1.641 177.673 176.000 0.053 0.000 0.977 58 Q CA 0.934 56.806 55.803 0.115 0.000 0.885 58 Q CB -0.310 28.467 28.738 0.064 0.000 0.941 58 Q HN 0.710 nan 8.270 nan 0.000 0.464 59 Q N -0.315 119.504 119.800 0.032 0.000 2.451 59 Q HA 0.151 4.475 4.340 -0.026 0.000 0.206 59 Q C 0.414 176.342 176.000 -0.121 0.000 0.947 59 Q CA 0.326 56.115 55.803 -0.023 0.000 0.937 59 Q CB 0.584 29.323 28.738 0.003 0.000 1.025 59 Q HN 0.368 nan 8.270 nan 0.000 0.511 60 I N 0.730 121.154 120.570 -0.244 0.000 2.465 60 I HA 0.142 4.296 4.170 -0.026 0.000 0.291 60 I C 0.224 175.974 176.117 -0.611 0.000 1.014 60 I CA -0.546 60.401 61.300 -0.589 0.000 1.093 60 I CB 2.133 39.418 38.000 -1.191 0.000 1.267 60 I HN -0.123 nan 8.210 nan 0.000 0.431 61 E N 5.530 125.485 120.200 -0.409 0.000 1.852 61 E HA 0.029 4.364 4.350 -0.026 0.000 0.276 61 E C 0.067 176.542 176.600 -0.209 0.000 1.163 61 E CA -0.072 56.196 56.400 -0.219 0.000 1.117 61 E CB 0.289 29.924 29.700 -0.108 0.000 1.124 61 E HN 0.545 nan 8.360 nan 0.000 0.458 62 W N 1.454 122.746 121.300 -0.013 0.000 2.331 62 W HA -0.255 4.392 4.660 -0.023 0.000 0.291 62 W C 2.579 179.062 176.519 -0.059 0.000 1.214 62 W CA 1.137 58.462 57.345 -0.033 0.000 1.228 62 W CB -0.127 29.314 29.460 -0.032 0.000 1.135 62 W HN 0.490 nan 8.180 nan 0.000 0.537 63 S N -0.121 115.665 115.700 0.142 0.000 2.469 63 S HA -0.108 4.347 4.470 -0.026 0.000 0.238 63 S C 1.431 176.035 174.600 0.006 0.000 0.998 63 S CA 0.895 59.129 58.200 0.057 0.000 0.957 63 S CB -0.211 63.019 63.200 0.050 0.000 0.764 63 S HN 0.127 nan 8.310 nan 0.000 0.514 64 K N 1.025 121.433 120.400 0.012 0.000 2.373 64 K HA 0.399 4.703 4.320 -0.026 0.000 0.202 64 K C -0.387 176.264 176.600 0.085 0.000 1.025 64 K CA -0.051 56.269 56.287 0.055 0.000 1.115 64 K CB 0.777 33.309 32.500 0.054 0.000 0.858 64 K HN 0.291 nan 8.250 nan 0.000 0.525 65 V N 2.826 122.729 119.914 -0.018 0.000 2.439 65 V HA 0.190 4.294 4.120 -0.026 0.000 0.282 65 V C -0.075 175.949 176.094 -0.116 0.000 1.039 65 V CA -0.650 61.671 62.300 0.036 0.000 0.913 65 V CB 1.137 32.992 31.823 0.054 0.000 0.983 65 V HN 0.260 nan 8.190 nan 0.000 0.460 66 H N 5.649 124.755 119.070 0.059 0.000 2.547 66 H HA 0.546 5.087 4.556 -0.025 0.000 0.342 66 H C -0.993 174.293 175.328 -0.070 0.000 1.048 66 H CA -0.623 55.434 56.048 0.014 0.000 1.204 66 H CB 2.067 31.925 29.762 0.159 0.000 1.493 66 H HN 0.397 nan 8.280 nan 0.000 0.511 67 L N 3.933 125.026 121.223 -0.217 0.000 2.329 67 L HA 0.473 4.797 4.340 -0.026 0.000 0.279 67 L C -0.893 175.698 176.870 -0.466 0.000 1.014 67 L CA -0.596 54.073 54.840 -0.285 0.000 0.814 67 L CB 1.094 42.977 42.059 -0.294 0.000 1.257 67 L HN 0.411 nan 8.230 nan 0.000 0.424 68 F N 0.123 120.015 119.950 -0.096 0.000 2.640 68 F HA 0.542 5.055 4.527 -0.023 0.000 0.324 68 F C -0.549 175.151 175.800 -0.166 0.000 1.077 68 F CA -0.689 57.395 58.000 0.141 0.000 0.965 68 F CB 1.898 40.950 39.000 0.088 0.000 1.351 68 F HN 0.286 nan 8.300 nan 0.000 0.487 69 W N 0.421 121.867 121.300 0.244 0.000 2.666 69 W HA 0.369 5.017 4.660 -0.021 0.000 0.334 69 W C 0.743 177.236 176.519 -0.045 0.000 1.051 69 W CA -0.743 56.611 57.345 0.015 0.000 1.224 69 W CB 2.107 31.544 29.460 -0.038 0.000 1.405 69 W HN 0.723 nan 8.180 nan 0.000 0.513 70 G N 0.885 109.720 108.800 0.059 0.000 2.408 70 G HA2 -0.117 3.828 3.960 -0.026 0.000 0.215 70 G HA3 -0.117 3.828 3.960 -0.026 0.000 0.215 70 G C 0.050 175.046 174.900 0.159 0.000 1.156 70 G CA 1.075 46.240 45.100 0.108 0.000 0.793 70 G HN 0.535 nan 8.290 nan 0.000 0.535 71 D N -1.831 118.668 120.400 0.165 0.000 2.671 71 D HA 0.492 5.117 4.640 -0.026 0.000 0.273 71 D C -1.540 174.824 176.300 0.106 0.000 1.264 71 D CA -0.681 53.386 54.000 0.112 0.000 0.788 71 D CB 1.910 42.777 40.800 0.112 0.000 1.324 71 D HN -0.034 nan 8.370 nan 0.000 0.424 72 E N -0.488 119.736 120.200 0.040 0.000 2.372 72 E HA 0.521 4.855 4.350 -0.026 0.000 0.279 72 E C -1.575 175.048 176.600 0.039 0.000 0.946 72 E CA -0.555 55.843 56.400 -0.002 0.000 0.769 72 E CB 1.598 31.224 29.700 -0.123 0.000 1.230 72 E HN 0.317 nan 8.360 nan 0.000 0.442 73 R N 2.003 122.524 120.500 0.034 0.000 2.347 73 R HA 0.228 4.552 4.340 -0.026 0.000 0.304 73 R C -0.767 175.581 176.300 0.080 0.000 1.072 73 R CA -0.269 55.868 56.100 0.061 0.000 0.980 73 R CB 0.013 30.337 30.300 0.039 0.000 0.986 73 R HN 0.411 nan 8.270 nan 0.000 0.448 74 Y N 4.862 125.146 120.300 -0.027 0.000 2.594 74 Y HA 0.275 4.811 4.550 -0.023 0.000 0.344 74 Y C -0.094 175.795 175.900 -0.018 0.000 1.185 74 Y CA -0.277 57.807 58.100 -0.027 0.000 1.565 74 Y CB -0.069 38.378 38.460 -0.021 0.000 1.415 74 Y HN 0.366 nan 8.280 nan 0.000 0.488 75 V N 2.458 122.262 119.914 -0.184 0.000 3.202 75 V HA 0.720 4.824 4.120 -0.026 0.000 0.306 75 V C -2.948 173.025 176.094 -0.201 0.000 1.283 75 V CA -3.313 58.896 62.300 -0.152 0.000 1.065 75 V CB 1.855 33.639 31.823 -0.064 0.000 1.079 75 V HN 0.243 nan 8.190 nan 0.000 0.448 76 P HA 0.146 nan 4.420 nan 0.000 0.266 76 P C 0.484 177.711 177.300 -0.121 0.000 1.193 76 P CA 0.387 63.409 63.100 -0.130 0.000 0.770 76 P CB 0.568 32.215 31.700 -0.087 0.000 0.836 77 E N 1.610 121.739 120.200 -0.117 0.000 2.118 77 E HA -0.245 4.090 4.350 -0.026 0.000 0.195 77 E C 1.130 177.676 176.600 -0.089 0.000 0.992 77 E CA 1.733 58.068 56.400 -0.109 0.000 0.804 77 E CB -0.515 29.127 29.700 -0.098 0.000 0.741 77 E HN 0.407 nan 8.360 nan 0.000 0.458 78 D N -0.080 120.276 120.400 -0.073 0.000 2.339 78 D HA -0.038 4.586 4.640 -0.026 0.000 0.217 78 D C -0.316 175.955 176.300 -0.048 0.000 1.050 78 D CA 0.001 53.967 54.000 -0.057 0.000 0.856 78 D CB 0.050 40.821 40.800 -0.048 0.000 0.922 78 D HN 0.073 nan 8.370 nan 0.000 0.518 79 D N 0.267 120.635 120.400 -0.053 0.000 2.414 79 D HA -0.071 4.553 4.640 -0.026 0.000 0.242 79 D C 0.568 176.850 176.300 -0.031 0.000 1.129 79 D CA 0.083 54.059 54.000 -0.040 0.000 0.885 79 D CB 0.989 41.762 40.800 -0.045 0.000 1.198 79 D HN 0.059 nan 8.370 nan 0.000 0.437 80 D N 2.524 122.914 120.400 -0.017 0.000 2.312 80 D HA -0.104 4.520 4.640 -0.026 0.000 0.211 80 D C 1.174 177.476 176.300 0.002 0.000 0.964 80 D CA 0.632 54.629 54.000 -0.006 0.000 0.877 80 D CB 0.220 41.022 40.800 0.002 0.000 0.924 80 D HN 0.605 nan 8.370 nan 0.000 0.515 81 E N 0.203 120.402 120.200 -0.001 0.000 2.472 81 E HA -0.040 4.294 4.350 -0.026 0.000 0.200 81 E C 0.411 177.012 176.600 0.002 0.000 1.046 81 E CA 0.210 56.615 56.400 0.009 0.000 0.871 81 E CB 0.349 30.055 29.700 0.010 0.000 0.806 81 E HN 0.028 nan 8.360 nan 0.000 0.533 82 R N 1.311 121.798 120.500 -0.022 0.000 2.442 82 R HA 0.067 4.392 4.340 -0.026 0.000 0.291 82 R C 0.690 176.973 176.300 -0.029 0.000 1.069 82 R CA -0.065 56.004 56.100 -0.052 0.000 1.022 82 R CB 0.428 30.673 30.300 -0.091 0.000 0.976 82 R HN 0.130 nan 8.270 nan 0.000 0.443 83 N N 1.770 120.450 118.700 -0.034 0.000 2.188 83 N HA -0.159 4.566 4.740 -0.026 0.000 0.184 83 N C 1.588 177.123 175.510 0.041 0.000 1.018 83 N CA 0.803 53.889 53.050 0.059 0.000 0.858 83 N CB -0.085 38.496 38.487 0.157 0.000 0.989 83 N HN 0.381 nan 8.380 nan 0.000 0.426 84 L N 1.688 122.755 121.223 -0.259 0.000 2.017 84 L HA -0.079 4.245 4.340 -0.026 0.000 0.208 84 L C 2.107 178.924 176.870 -0.088 0.000 1.073 84 L CA 1.816 56.454 54.840 -0.337 0.000 0.745 84 L CB -0.562 41.147 42.059 -0.582 0.000 0.894 84 L HN 0.027 nan 8.230 nan 0.000 0.432 85 K N -1.212 119.137 120.400 -0.084 0.000 2.057 85 K HA -0.202 4.102 4.320 -0.026 0.000 0.207 85 K C 2.098 178.704 176.600 0.010 0.000 1.049 85 K CA 1.493 57.755 56.287 -0.041 0.000 0.931 85 K CB -0.044 32.429 32.500 -0.046 0.000 0.714 85 K HN 0.409 nan 8.250 nan 0.000 0.440 86 Q N 0.030 119.852 119.800 0.038 0.000 2.084 86 Q HA -0.122 4.203 4.340 -0.026 0.000 0.202 86 Q C 2.095 178.157 176.000 0.103 0.000 0.978 86 Q CA 1.582 57.427 55.803 0.069 0.000 0.844 86 Q CB -0.468 28.317 28.738 0.078 0.000 0.898 86 Q HN 0.402 nan 8.270 nan 0.000 0.426 87 A N 1.270 124.188 122.820 0.164 0.000 1.908 87 A HA -0.218 4.086 4.320 -0.026 0.000 0.218 87 A C 2.196 179.857 177.584 0.128 0.000 1.181 87 A CA 1.482 53.645 52.037 0.209 0.000 0.627 87 A CB -0.472 18.802 19.000 0.457 0.000 0.818 87 A HN 0.256 nan 8.150 nan 0.000 0.445 88 R N -1.175 119.371 120.500 0.077 0.000 2.083 88 R HA -0.188 4.136 4.340 -0.026 0.000 0.237 88 R C 2.770 179.049 176.300 -0.035 0.000 1.137 88 R CA 1.982 58.076 56.100 -0.010 0.000 0.951 88 R CB -0.382 29.891 30.300 -0.045 0.000 0.851 88 R HN 0.581 nan 8.270 nan 0.000 0.434 89 R N 0.633 121.147 120.500 0.023 0.000 2.073 89 R HA 0.072 4.397 4.340 -0.026 0.000 0.229 89 R C 2.204 178.628 176.300 0.206 0.000 1.120 89 R CA 1.496 57.643 56.100 0.078 0.000 0.967 89 R CB -1.254 29.084 30.300 0.065 0.000 0.862 89 R HN 0.411 nan 8.270 nan 0.000 0.436 90 A N -0.475 122.432 122.820 0.145 0.000 1.898 90 A HA 0.279 4.584 4.320 -0.026 0.000 0.216 90 A C 2.113 179.813 177.584 0.193 0.000 1.181 90 A CA 1.866 53.987 52.037 0.139 0.000 0.620 90 A CB -0.083 18.979 19.000 0.104 0.000 0.819 90 A HN 0.699 nan 8.150 nan 0.000 0.442 91 L N -3.142 118.195 121.223 0.190 0.000 2.249 91 L HA 0.332 4.657 4.340 -0.026 0.000 0.204 91 L C 1.664 178.516 176.870 -0.029 0.000 1.135 91 L CA 0.430 55.343 54.840 0.122 0.000 1.070 91 L CB -0.341 41.747 42.059 0.048 0.000 2.194 91 L HN 0.168 nan 8.230 nan 0.000 0.504 92 L N 0.934 122.114 121.223 -0.072 0.000 2.083 92 L HA -0.134 4.190 4.340 -0.026 0.000 0.209 92 L C 1.760 178.487 176.870 -0.238 0.000 1.083 92 L CA 1.389 56.141 54.840 -0.147 0.000 0.752 92 L CB -0.814 41.222 42.059 -0.038 0.000 0.899 92 L HN 0.415 nan 8.230 nan 0.000 0.433 93 N N -0.685 117.815 118.700 -0.333 0.000 2.443 93 N HA -0.149 4.576 4.740 -0.026 0.000 0.184 93 N C 1.500 176.706 175.510 -0.507 0.000 1.037 93 N CA 0.997 53.772 53.050 -0.457 0.000 0.896 93 N CB -0.189 37.947 38.487 -0.585 0.000 0.959 93 N HN 0.480 nan 8.380 nan 0.000 0.442 94 H N -1.298 117.674 119.070 -0.163 0.000 2.705 94 H HA 0.233 4.776 4.556 -0.022 0.000 0.269 94 H C 0.554 175.728 175.328 -0.258 0.000 0.998 94 H CA -0.018 55.929 56.048 -0.169 0.000 1.193 94 H CB 0.574 30.257 29.762 -0.131 0.000 1.485 94 H HN 0.000 nan 8.280 nan 0.000 0.521 95 V N -1.419 118.301 119.914 -0.323 0.000 3.046 95 V HA 0.366 4.471 4.120 -0.026 0.000 0.316 95 V C -0.065 175.759 176.094 -0.451 0.000 1.104 95 V CA -1.054 60.896 62.300 -0.584 0.000 1.006 95 V CB 2.833 33.814 31.823 -1.402 0.000 1.058 95 V HN -0.134 nan 8.190 nan 0.000 0.440 96 D N 1.730 121.889 120.400 -0.402 0.000 3.072 96 D HA 0.323 4.947 4.640 -0.026 0.000 0.250 96 D C 0.062 176.322 176.300 -0.066 0.000 1.304 96 D CA 0.265 54.172 54.000 -0.155 0.000 0.861 96 D CB 0.571 41.346 40.800 -0.040 0.000 1.062 96 D HN 0.635 nan 8.370 nan 0.000 0.481 97 I N 2.200 122.688 120.570 -0.137 0.000 2.496 97 I HA 0.120 4.275 4.170 -0.026 0.000 0.285 97 I C -2.011 174.070 176.117 -0.060 0.000 1.080 97 I CA -1.725 59.564 61.300 -0.019 0.000 1.404 97 I CB 1.012 38.999 38.000 -0.021 0.000 1.403 97 I HN -0.171 nan 8.210 nan 0.000 0.539 98 P HA 0.085 nan 4.420 nan 0.000 0.276 98 P C 0.370 177.609 177.300 -0.102 0.000 1.230 98 P CA -0.294 62.763 63.100 -0.071 0.000 0.776 98 P CB 1.082 32.744 31.700 -0.063 0.000 0.888 99 S N 2.234 117.882 115.700 -0.087 0.000 2.399 99 S HA -0.194 4.261 4.470 -0.026 0.000 0.231 99 S C 1.348 175.871 174.600 -0.130 0.000 1.022 99 S CA 1.135 59.277 58.200 -0.096 0.000 0.983 99 S CB -1.030 62.130 63.200 -0.067 0.000 0.803 99 S HN 0.615 nan 8.310 nan 0.000 0.480 100 N N 1.287 119.927 118.700 -0.101 0.000 2.521 100 N HA -0.058 4.666 4.740 -0.026 0.000 0.188 100 N C 1.102 176.513 175.510 -0.164 0.000 1.146 100 N CA 0.503 53.505 53.050 -0.080 0.000 0.893 100 N CB -0.423 38.065 38.487 0.001 0.000 0.975 100 N HN 0.639 nan 8.380 nan 0.000 0.451 101 Q N -0.244 119.391 119.800 -0.275 0.000 2.217 101 Q HA 0.272 4.597 4.340 -0.026 0.000 0.217 101 Q C -0.594 175.067 176.000 -0.567 0.000 0.844 101 Q CA -0.082 55.511 55.803 -0.351 0.000 0.957 101 Q CB 1.505 29.996 28.738 -0.413 0.000 1.127 101 Q HN 0.117 nan 8.270 nan 0.000 0.503 102 V N 2.037 121.618 119.914 -0.555 0.000 2.370 102 V HA 0.207 4.311 4.120 -0.026 0.000 0.283 102 V C -0.423 175.415 176.094 -0.427 0.000 1.023 102 V CA -0.598 61.490 62.300 -0.354 0.000 0.857 102 V CB 1.118 32.892 31.823 -0.081 0.000 0.985 102 V HN 0.242 nan 8.190 nan 0.000 0.443 103 H N 5.432 124.573 119.070 0.118 0.000 2.530 103 H HA 0.323 4.864 4.556 -0.026 0.000 0.246 103 H C -2.570 173.077 175.328 0.532 0.000 1.346 103 H CA -1.872 54.309 56.048 0.222 0.000 1.424 103 H CB 1.324 31.097 29.762 0.019 0.000 1.445 103 H HN 0.463 nan 8.280 nan 0.000 0.511 104 P HA 0.128 nan 4.420 nan 0.000 0.277 104 P C 0.298 177.586 177.300 -0.020 0.000 1.240 104 P CA -0.442 62.557 63.100 -0.168 0.000 0.798 104 P CB 1.452 32.922 31.700 -0.383 0.000 0.979 105 M N 1.149 120.533 119.600 -0.360 0.000 2.247 105 M HA 0.386 4.850 4.480 -0.026 0.000 0.326 105 M C 0.890 177.113 176.300 -0.128 0.000 1.134 105 M CA -0.504 54.566 55.300 -0.382 0.000 1.136 105 M CB 0.786 33.068 32.600 -0.530 0.000 1.454 105 M HN 0.377 nan 8.290 nan 0.000 0.467 106 A N 1.568 124.411 122.820 0.039 0.000 2.425 106 A HA 0.591 4.895 4.320 -0.026 0.000 0.242 106 A C -0.031 177.606 177.584 0.088 0.000 1.077 106 A CA -0.308 51.836 52.037 0.179 0.000 0.781 106 A CB 0.032 19.287 19.000 0.426 0.000 1.020 106 A HN 0.885 nan 8.150 nan 0.000 0.494 107 A N 0.473 123.275 122.820 -0.030 0.000 2.269 107 A HA 0.556 4.861 4.320 -0.026 0.000 0.319 107 A C 1.395 178.638 177.584 -0.570 0.000 1.110 107 A CA 0.194 52.077 52.037 -0.256 0.000 0.847 107 A CB 0.340 19.230 19.000 -0.183 0.000 1.161 107 A HN 1.881 nan 8.150 nan 0.000 0.497 108 S N -0.150 115.031 115.700 -0.865 0.000 2.474 108 S HA -0.123 4.331 4.470 -0.026 0.000 0.235 108 S C 0.591 174.985 174.600 -0.342 0.000 0.997 108 S CA 1.426 59.047 58.200 -0.965 0.000 0.949 108 S CB -0.234 62.581 63.200 -0.643 0.000 0.766 108 S HN 0.797 nan 8.310 nan 0.000 0.517 109 D N 0.360 120.623 120.400 -0.230 0.000 2.501 109 D HA 0.338 4.962 4.640 -0.026 0.000 0.226 109 D C 0.728 176.979 176.300 -0.081 0.000 1.198 109 D CA -0.110 53.819 54.000 -0.117 0.000 0.830 109 D CB -0.048 40.691 40.800 -0.102 0.000 1.014 109 D HN 0.389 nan 8.370 nan 0.000 0.496 110 G N 0.108 108.868 108.800 -0.067 0.000 3.019 110 G HA2 0.136 4.080 3.960 -0.026 0.000 0.152 110 G HA3 0.136 4.080 3.960 -0.026 0.000 0.152 110 G C 0.420 175.276 174.900 -0.074 0.000 1.320 110 G CA -0.336 44.732 45.100 -0.052 0.000 1.013 110 G HN -0.075 nan 8.290 nan 0.000 0.593 111 D N -0.339 119.952 120.400 -0.182 0.000 2.378 111 D HA 0.010 4.634 4.640 -0.026 0.000 0.222 111 D C 1.420 177.409 176.300 -0.518 0.000 0.980 111 D CA 0.740 54.506 54.000 -0.390 0.000 0.907 111 D CB 0.021 40.475 40.800 -0.576 0.000 0.899 111 D HN 0.248 nan 8.370 nan 0.000 0.527 112 F N -0.360 119.633 119.950 0.073 0.000 2.678 112 F HA 0.277 4.793 4.527 -0.017 0.000 0.305 112 F C 1.967 177.835 175.800 0.113 0.000 1.090 112 F CA 0.002 58.066 58.000 0.106 0.000 1.272 112 F CB 0.233 39.330 39.000 0.161 0.000 1.060 112 F HN -0.055 nan 8.300 nan 0.000 0.576 113 G N 1.184 110.092 108.800 0.181 0.000 2.614 113 G HA2 -0.347 3.597 3.960 -0.026 0.000 0.303 113 G HA3 -0.347 3.597 3.960 -0.026 0.000 0.303 113 G C 1.324 176.357 174.900 0.221 0.000 1.270 113 G CA 0.071 45.250 45.100 0.132 0.000 0.988 113 G HN 0.542 nan 8.290 nan 0.000 0.551 114 G N -0.179 108.735 108.800 0.189 0.000 3.026 114 G HA2 0.310 4.255 3.960 -0.026 0.000 0.208 114 G HA3 0.310 4.255 3.960 -0.026 0.000 0.208 114 G C 0.508 175.548 174.900 0.233 0.000 1.169 114 G CA 1.160 46.404 45.100 0.241 0.000 0.788 114 G HN 0.726 nan 8.290 nan 0.000 0.533 115 D N 1.043 121.579 120.400 0.226 0.000 2.551 115 D HA 0.082 4.707 4.640 -0.026 0.000 0.223 115 D C 1.724 178.020 176.300 -0.006 0.000 1.144 115 D CA -0.560 53.512 54.000 0.121 0.000 1.025 115 D CB 0.322 41.209 40.800 0.146 0.000 1.085 115 D HN 0.018 nan 8.370 nan 0.000 0.506 116 L N 2.855 123.959 121.223 -0.199 0.000 2.013 116 L HA -0.174 4.151 4.340 -0.026 0.000 0.212 116 L C 1.329 177.962 176.870 -0.396 0.000 1.073 116 L CA 1.945 56.411 54.840 -0.623 0.000 0.753 116 L CB -0.287 41.430 42.059 -0.571 0.000 0.890 116 L HN 0.187 nan 8.230 nan 0.000 0.432 117 D N -0.102 120.168 120.400 -0.216 0.000 2.117 117 D HA -0.146 4.479 4.640 -0.026 0.000 0.197 117 D C 2.203 178.410 176.300 -0.156 0.000 0.987 117 D CA 1.563 55.472 54.000 -0.153 0.000 0.829 117 D CB -0.294 40.456 40.800 -0.084 0.000 0.961 117 D HN 0.517 nan 8.370 nan 0.000 0.460 118 A N 1.052 123.791 122.820 -0.135 0.000 1.933 118 A HA -0.020 4.285 4.320 -0.026 0.000 0.218 118 A C 2.314 179.619 177.584 -0.466 0.000 1.175 118 A CA 2.062 54.016 52.037 -0.139 0.000 0.628 118 A CB -0.637 18.392 19.000 0.049 0.000 0.814 118 A HN 0.233 nan 8.150 nan 0.000 0.444 119 A N -0.099 122.310 122.820 -0.685 0.000 1.902 119 A HA 0.162 4.467 4.320 -0.026 0.000 0.217 119 A C 2.488 179.775 177.584 -0.494 0.000 1.181 119 A CA 2.034 53.451 52.037 -1.032 0.000 0.623 119 A CB -0.948 17.729 19.000 -0.537 0.000 0.818 119 A HN 1.019 nan 8.150 nan 0.000 0.443 120 A N -0.314 122.322 122.820 -0.307 0.000 1.898 120 A HA -0.010 4.295 4.320 -0.026 0.000 0.216 120 A C 2.159 179.707 177.584 -0.060 0.000 1.181 120 A CA 1.415 53.372 52.037 -0.133 0.000 0.620 120 A CB -0.588 18.344 19.000 -0.115 0.000 0.819 120 A HN 0.463 nan 8.150 nan 0.000 0.442 121 L N -0.737 120.423 121.223 -0.104 0.000 2.083 121 L HA -0.218 4.107 4.340 -0.026 0.000 0.209 121 L C 3.094 179.949 176.870 -0.025 0.000 1.083 121 L CA 1.055 55.866 54.840 -0.048 0.000 0.752 121 L CB -0.501 41.531 42.059 -0.045 0.000 0.899 121 L HN 0.451 nan 8.230 nan 0.000 0.433 122 A N -0.965 121.801 122.820 -0.089 0.000 1.902 122 A HA -0.282 4.023 4.320 -0.026 0.000 0.217 122 A C 2.156 179.801 177.584 0.100 0.000 1.181 122 A CA 1.522 53.567 52.037 0.013 0.000 0.623 122 A CB -0.830 18.144 19.000 -0.044 0.000 0.818 122 A HN 0.424 nan 8.150 nan 0.000 0.443 123 Y N 0.301 120.583 120.300 -0.031 0.000 2.242 123 Y HA -0.134 4.399 4.550 -0.028 0.000 0.291 123 Y C 2.357 178.292 175.900 0.059 0.000 1.137 123 Y CA 1.880 60.010 58.100 0.049 0.000 1.181 123 Y CB -0.318 38.176 38.460 0.055 0.000 0.989 123 Y HN 0.530 nan 8.280 nan 0.000 0.527 124 E N 0.020 120.269 120.200 0.082 0.000 2.070 124 E HA -0.302 4.033 4.350 -0.026 0.000 0.197 124 E C 2.047 178.623 176.600 -0.040 0.000 1.004 124 E CA 2.200 58.608 56.400 0.013 0.000 0.805 124 E CB -0.174 29.542 29.700 0.026 0.000 0.744 124 E HN 0.607 nan 8.360 nan 0.000 0.451 125 Q N -0.488 119.302 119.800 -0.017 0.000 2.119 125 Q HA -0.111 4.214 4.340 -0.026 0.000 0.201 125 Q C 2.337 178.308 176.000 -0.050 0.000 0.972 125 Q CA 1.514 57.306 55.803 -0.017 0.000 0.847 125 Q CB 0.049 28.801 28.738 0.023 0.000 0.903 125 Q HN 0.211 nan 8.270 nan 0.000 0.433 126 V N 1.180 121.045 119.914 -0.082 0.000 2.332 126 V HA -0.270 3.834 4.120 -0.026 0.000 0.248 126 V C 2.159 178.129 176.094 -0.207 0.000 1.055 126 V CA 1.576 63.791 62.300 -0.141 0.000 1.038 126 V CB -0.520 31.200 31.823 -0.171 0.000 0.651 126 V HN 0.364 nan 8.190 nan 0.000 0.450 127 L N -0.019 121.047 121.223 -0.262 0.000 2.017 127 L HA -0.160 4.164 4.340 -0.026 0.000 0.208 127 L C 2.776 179.542 176.870 -0.172 0.000 1.073 127 L CA 1.655 56.363 54.840 -0.220 0.000 0.745 127 L CB -0.896 41.049 42.059 -0.190 0.000 0.894 127 L HN 0.370 nan 8.230 nan 0.000 0.432 128 A N 0.111 122.856 122.820 -0.124 0.000 1.940 128 A HA -0.190 4.114 4.320 -0.026 0.000 0.219 128 A C 2.479 180.013 177.584 -0.084 0.000 1.176 128 A CA 1.824 53.802 52.037 -0.098 0.000 0.631 128 A CB -0.653 18.309 19.000 -0.063 0.000 0.814 128 A HN 0.427 nan 8.150 nan 0.000 0.446 129 A N -1.073 121.705 122.820 -0.070 0.000 2.015 129 A HA 0.040 4.344 4.320 -0.026 0.000 0.219 129 A C 2.246 179.802 177.584 -0.045 0.000 1.163 129 A CA 1.735 53.745 52.037 -0.045 0.000 0.646 129 A CB -0.471 18.516 19.000 -0.022 0.000 0.806 129 A HN 0.416 nan 8.150 nan 0.000 0.448 130 S N -0.531 115.127 115.700 -0.071 0.000 2.528 130 S HA 0.407 4.862 4.470 -0.026 0.000 0.219 130 S C 0.975 175.523 174.600 -0.087 0.000 0.985 130 S CA 0.289 58.471 58.200 -0.029 0.000 0.914 130 S CB -0.186 63.064 63.200 0.084 0.000 0.776 130 S HN 0.708 nan 8.310 nan 0.000 0.526 131 A N 1.686 124.425 122.820 -0.135 0.000 2.354 131 A HA 0.724 5.029 4.320 -0.026 0.000 0.269 131 A C 0.547 178.055 177.584 -0.125 0.000 1.109 131 A CA -0.439 51.492 52.037 -0.177 0.000 0.800 131 A CB 0.025 18.912 19.000 -0.188 0.000 1.045 131 A HN 0.436 nan 8.150 nan 0.000 0.489 132 A N 3.435 126.174 122.820 -0.135 0.000 2.587 132 A HA 0.413 4.717 4.320 -0.026 0.000 0.233 132 A C -2.125 175.409 177.584 -0.083 0.000 1.049 132 A CA -0.490 51.488 52.037 -0.099 0.000 0.754 132 A CB -0.898 18.040 19.000 -0.104 0.000 0.977 132 A HN 0.640 nan 8.150 nan 0.000 0.509 133 P HA 0.219 nan 4.420 nan 0.000 0.263 133 P C 1.228 178.496 177.300 -0.052 0.000 1.175 133 P CA 1.805 64.875 63.100 -0.049 0.000 0.761 133 P CB 0.532 32.210 31.700 -0.036 0.000 0.794 134 G N 2.792 111.563 108.800 -0.050 0.000 3.079 134 G HA2 -0.212 3.732 3.960 -0.026 0.000 0.214 134 G HA3 -0.212 3.732 3.960 -0.026 0.000 0.214 134 G C -0.157 174.707 174.900 -0.060 0.000 1.335 134 G CA -0.143 44.928 45.100 -0.048 0.000 0.822 134 G HN 0.536 nan 8.290 nan 0.000 0.545 135 D N 3.144 123.496 120.400 -0.080 0.000 2.515 135 D HA 0.296 4.920 4.640 -0.026 0.000 0.232 135 D C -0.626 175.613 176.300 -0.102 0.000 1.157 135 D CA -0.038 53.902 54.000 -0.101 0.000 0.871 135 D CB 0.921 41.638 40.800 -0.140 0.000 1.200 135 D HN 0.308 nan 8.370 nan 0.000 0.466 136 P HA 0.083 nan 4.420 nan 0.000 0.231 136 P C -0.426 176.802 177.300 -0.121 0.000 1.168 136 P CA 0.507 63.556 63.100 -0.085 0.000 0.779 136 P CB 0.653 32.319 31.700 -0.057 0.000 0.844 137 A N -0.687 122.019 122.820 -0.191 0.000 2.612 137 A HA 0.656 4.960 4.320 -0.026 0.000 0.293 137 A C -3.159 174.127 177.584 -0.497 0.000 1.075 137 A CA -1.657 50.193 52.037 -0.312 0.000 0.680 137 A CB 0.571 19.423 19.000 -0.247 0.000 1.279 137 A HN -0.243 nan 8.150 nan 0.000 0.411 138 P HA 0.147 nan 4.420 nan 0.000 0.270 138 P C -0.800 175.900 177.300 -1.000 0.000 1.223 138 P CA -0.238 62.379 63.100 -0.805 0.000 0.785 138 P CB 0.348 31.509 31.700 -0.899 0.000 0.923 139 N N 2.133 120.486 118.700 -0.579 0.000 2.555 139 N HA 0.143 4.868 4.740 -0.026 0.000 0.244 139 N C -0.362 174.950 175.510 -0.329 0.000 1.114 139 N CA 0.025 52.825 53.050 -0.418 0.000 0.963 139 N CB -0.569 37.789 38.487 -0.215 0.000 1.276 139 N HN 0.273 nan 8.380 nan 0.000 0.510 140 F N 0.774 120.642 119.950 -0.137 0.000 2.553 140 F HA 0.015 4.526 4.527 -0.027 0.000 0.356 140 F C 1.914 177.659 175.800 -0.093 0.000 1.142 140 F CA -0.123 57.796 58.000 -0.134 0.000 1.322 140 F CB 0.668 39.579 39.000 -0.149 0.000 1.126 140 F HN 0.293 nan 8.300 nan 0.000 0.599 141 D N 0.937 121.397 120.400 0.101 0.000 2.103 141 D HA -0.015 4.610 4.640 -0.026 0.000 0.199 141 D C 0.119 176.391 176.300 -0.048 0.000 0.978 141 D CA 1.476 55.485 54.000 0.016 0.000 0.829 141 D CB 0.230 41.027 40.800 -0.006 0.000 0.981 141 D HN 0.114 nan 8.370 nan 0.000 0.464 142 V N 0.755 120.589 119.914 -0.133 0.000 2.623 142 V HA 0.151 4.255 4.120 -0.026 0.000 0.304 142 V C -0.688 175.237 176.094 -0.281 0.000 1.054 142 V CA -0.863 61.225 62.300 -0.353 0.000 0.882 142 V CB 2.562 33.928 31.823 -0.762 0.000 1.002 142 V HN 0.186 nan 8.190 nan 0.000 0.424 143 H N 5.445 124.314 119.070 -0.336 0.000 2.581 143 H HA 0.551 5.092 4.556 -0.025 0.000 0.308 143 H C -0.805 174.347 175.328 -0.294 0.000 1.040 143 H CA -0.556 55.304 56.048 -0.313 0.000 1.231 143 H CB 1.145 30.756 29.762 -0.251 0.000 1.396 143 H HN 0.552 nan 8.280 nan 0.000 0.467 144 L N 6.212 127.413 121.223 -0.036 0.000 2.380 144 L HA 0.300 4.624 4.340 -0.026 0.000 0.273 144 L C -0.088 176.845 176.870 0.106 0.000 1.138 144 L CA -0.236 54.598 54.840 -0.010 0.000 0.832 144 L CB 0.674 42.675 42.059 -0.098 0.000 1.124 144 L HN 0.393 nan 8.230 nan 0.000 0.454 145 L N 1.610 122.843 121.223 0.017 0.000 2.393 145 L HA 0.727 5.051 4.340 -0.026 0.000 0.260 145 L C 0.221 177.060 176.870 -0.051 0.000 1.002 145 L CA -0.591 54.224 54.840 -0.042 0.000 0.818 145 L CB 2.170 44.134 42.059 -0.159 0.000 1.369 145 L HN 0.647 nan 8.230 nan 0.000 0.412 146 G N 0.836 109.597 108.800 -0.065 0.000 2.552 146 G HA2 0.770 4.715 3.960 -0.026 0.000 0.324 146 G HA3 0.770 4.715 3.960 -0.026 0.000 0.324 146 G C -1.332 173.478 174.900 -0.150 0.000 1.217 146 G CA -0.516 44.540 45.100 -0.073 0.000 0.989 146 G HN 0.482 nan 8.290 nan 0.000 0.490 147 M N 0.535 120.052 119.600 -0.139 0.000 2.326 147 M HA 0.531 4.995 4.480 -0.026 0.000 0.292 147 M C 0.135 176.312 176.300 -0.205 0.000 1.081 147 M CA -0.586 54.592 55.300 -0.203 0.000 0.919 147 M CB 1.861 34.434 32.600 -0.045 0.000 1.634 147 M HN 0.741 nan 8.290 nan 0.000 0.451 148 G N 3.023 111.588 108.800 -0.390 0.000 2.562 148 G HA2 0.489 4.434 3.960 -0.026 0.000 0.275 148 G HA3 0.489 4.434 3.960 -0.026 0.000 0.275 148 G C -2.257 172.663 174.900 0.034 0.000 1.196 148 G CA -1.117 43.915 45.100 -0.114 0.000 0.908 148 G HN 0.568 nan 8.290 nan 0.000 0.524 149 P HA -0.041 nan 4.420 nan 0.000 0.230 149 P C 0.945 178.297 177.300 0.087 0.000 1.158 149 P CA 0.909 64.059 63.100 0.083 0.000 0.769 149 P CB 0.404 32.156 31.700 0.087 0.000 0.807 150 E N -0.277 119.997 120.200 0.125 0.000 2.465 150 E HA 0.138 4.472 4.350 -0.026 0.000 0.195 150 E C 1.069 177.716 176.600 0.080 0.000 1.028 150 E CA 0.383 56.849 56.400 0.109 0.000 0.899 150 E CB -0.855 28.933 29.700 0.147 0.000 1.032 150 E HN 0.192 nan 8.360 nan 0.000 0.468 151 G N 2.347 111.179 108.800 0.054 0.000 2.157 151 G HA2 -0.288 3.656 3.960 -0.026 0.000 0.239 151 G HA3 -0.288 3.656 3.960 -0.026 0.000 0.239 151 G C 0.187 175.061 174.900 -0.043 0.000 0.982 151 G CA 0.290 45.400 45.100 0.016 0.000 0.650 151 G HN 0.752 nan 8.290 nan 0.000 0.527 152 H N 0.987 119.964 119.070 -0.155 0.000 2.732 152 H HA 0.578 5.118 4.556 -0.026 0.000 0.351 152 H C 0.325 175.493 175.328 -0.266 0.000 1.090 152 H CA 0.382 56.223 56.048 -0.344 0.000 1.431 152 H CB 1.270 30.505 29.762 -0.877 0.000 1.447 152 H HN 0.627 nan 8.280 nan 0.000 0.582 153 I N 0.260 120.660 120.570 -0.283 0.000 2.892 153 I HA 0.344 4.498 4.170 -0.026 0.000 0.306 153 I C 0.082 176.127 176.117 -0.119 0.000 1.078 153 I CA -0.864 60.280 61.300 -0.261 0.000 1.032 153 I CB 1.336 39.211 38.000 -0.209 0.000 1.229 153 I HN 0.761 nan 8.210 nan 0.000 0.435 154 N N 2.702 121.363 118.700 -0.064 0.000 1.127 154 N HA -0.276 4.449 4.740 -0.026 0.000 0.124 154 N C 0.481 176.042 175.510 0.085 0.000 0.690 154 N CA 2.089 55.160 53.050 0.036 0.000 0.874 154 N CB -1.158 37.357 38.487 0.047 0.000 1.192 154 N HN 0.801 nan 8.380 nan 0.000 0.573 155 S N 0.415 116.162 115.700 0.079 0.000 2.581 155 S HA 0.433 4.887 4.470 -0.026 0.000 0.245 155 S C -0.225 174.416 174.600 0.068 0.000 1.115 155 S CA -0.343 57.917 58.200 0.100 0.000 1.093 155 S CB 0.015 63.334 63.200 0.198 0.000 0.853 155 S HN 0.246 nan 8.310 nan 0.000 0.479 156 L N 2.193 123.388 121.223 -0.047 0.000 2.282 156 L HA 0.495 4.819 4.340 -0.026 0.000 0.287 156 L C -0.591 176.208 176.870 -0.119 0.000 1.075 156 L CA -0.268 54.562 54.840 -0.016 0.000 0.839 156 L CB -0.040 42.009 42.059 -0.017 0.000 1.219 156 L HN 0.230 nan 8.230 nan 0.000 0.434 157 F N 3.451 123.417 119.950 0.026 0.000 2.378 157 F HA 0.460 4.971 4.527 -0.027 0.000 0.325 157 F C -1.747 174.042 175.800 -0.020 0.000 1.097 157 F CA -2.291 55.711 58.000 0.002 0.000 1.079 157 F CB 0.611 39.575 39.000 -0.060 0.000 1.240 157 F HN 0.263 nan 8.300 nan 0.000 0.519 158 P HA 0.021 nan 4.420 nan 0.000 0.266 158 P C -0.691 176.554 177.300 -0.092 0.000 1.195 158 P CA 0.598 63.622 63.100 -0.127 0.000 0.768 158 P CB 0.137 31.688 31.700 -0.248 0.000 0.838 159 H N -1.438 117.682 119.070 0.082 0.000 2.861 159 H HA -0.138 4.403 4.556 -0.026 0.000 0.289 159 H C 0.113 175.476 175.328 0.060 0.000 1.176 159 H CA 1.004 57.088 56.048 0.060 0.000 1.146 159 H CB -2.235 27.557 29.762 0.049 0.000 1.330 159 H HN 0.505 nan 8.280 nan 0.000 0.379 160 S N -1.094 114.696 115.700 0.149 0.000 2.608 160 S HA 0.509 4.963 4.470 -0.026 0.000 0.291 160 S C -1.513 173.141 174.600 0.089 0.000 1.146 160 S CA -1.322 56.949 58.200 0.118 0.000 1.043 160 S CB 3.255 66.537 63.200 0.137 0.000 1.037 160 S HN -0.204 nan 8.310 nan 0.000 0.520 161 P HA -0.025 nan 4.420 nan 0.000 0.219 161 P C 1.457 178.788 177.300 0.051 0.000 1.146 161 P CA 1.594 64.725 63.100 0.051 0.000 0.808 161 P CB -0.146 31.576 31.700 0.036 0.000 0.779 162 A N -0.653 122.204 122.820 0.062 0.000 1.898 162 A HA -0.139 4.166 4.320 -0.026 0.000 0.216 162 A C 2.342 179.959 177.584 0.054 0.000 1.181 162 A CA 1.617 53.690 52.037 0.059 0.000 0.620 162 A CB -1.581 17.466 19.000 0.078 0.000 0.819 162 A HN 0.156 nan 8.150 nan 0.000 0.442 163 V N -0.384 119.566 119.914 0.060 0.000 2.970 163 V HA -0.049 4.056 4.120 -0.026 0.000 0.260 163 V C 1.725 177.844 176.094 0.042 0.000 1.100 163 V CA 1.171 63.498 62.300 0.044 0.000 1.122 163 V CB -0.256 31.591 31.823 0.040 0.000 0.721 163 V HN 0.439 nan 8.190 nan 0.000 0.483 164 L N 0.127 121.379 121.223 0.048 0.000 2.567 164 L HA 0.270 4.595 4.340 -0.026 0.000 0.225 164 L C 1.012 177.902 176.870 0.034 0.000 1.119 164 L CA 0.495 55.360 54.840 0.042 0.000 0.871 164 L CB -0.926 41.161 42.059 0.047 0.000 1.036 164 L HN 0.395 nan 8.230 nan 0.000 0.459 165 E N 0.204 120.424 120.200 0.033 0.000 2.480 165 E HA -0.054 4.281 4.350 -0.026 0.000 0.258 165 E C 1.140 177.754 176.600 0.025 0.000 0.984 165 E CA 0.511 56.928 56.400 0.028 0.000 0.930 165 E CB 0.701 30.419 29.700 0.030 0.000 0.936 165 E HN 0.231 nan 8.360 nan 0.000 0.466 166 S N 1.403 117.115 115.700 0.020 0.000 2.559 166 S HA 0.098 4.552 4.470 -0.026 0.000 0.226 166 S C 1.040 175.648 174.600 0.014 0.000 1.030 166 S CA 0.243 58.453 58.200 0.017 0.000 0.956 166 S CB 0.461 63.670 63.200 0.015 0.000 0.900 166 S HN 0.430 nan 8.310 nan 0.000 0.510 167 T N 1.405 115.968 114.554 0.014 0.000 3.098 167 T HA 0.320 4.654 4.350 -0.026 0.000 0.246 167 T C 0.557 175.264 174.700 0.012 0.000 0.983 167 T CA -0.171 61.934 62.100 0.009 0.000 1.094 167 T CB 0.130 69.002 68.868 0.006 0.000 1.035 167 T HN 0.182 nan 8.240 nan 0.000 0.456 168 R N 1.708 122.218 120.500 0.017 0.000 2.643 168 R HA 0.244 4.569 4.340 -0.026 0.000 0.270 168 R C 0.885 177.206 176.300 0.035 0.000 1.061 168 R CA 0.012 56.125 56.100 0.022 0.000 1.107 168 R CB 0.370 30.684 30.300 0.022 0.000 0.999 168 R HN 0.203 nan 8.270 nan 0.000 0.460 169 M N 0.837 120.463 119.600 0.043 0.000 2.476 169 M HA 0.090 4.554 4.480 -0.026 0.000 0.262 169 M C 0.202 176.567 176.300 0.107 0.000 1.111 169 M CA 0.754 56.098 55.300 0.072 0.000 1.127 169 M CB 0.102 32.740 32.600 0.063 0.000 1.376 169 M HN 0.220 nan 8.290 nan 0.000 0.465 170 V N 0.595 120.565 119.914 0.094 0.000 2.777 170 V HA 0.599 4.704 4.120 -0.026 0.000 0.306 170 V C -0.499 175.632 176.094 0.060 0.000 1.112 170 V CA -1.301 61.067 62.300 0.114 0.000 0.917 170 V CB 2.204 34.138 31.823 0.185 0.000 1.018 170 V HN 0.066 nan 8.190 nan 0.000 0.426 171 V N 0.919 120.859 119.914 0.044 0.000 3.078 171 V HA 1.065 5.169 4.120 -0.026 0.000 0.311 171 V C -0.001 176.085 176.094 -0.014 0.000 1.138 171 V CA -0.796 61.510 62.300 0.011 0.000 1.007 171 V CB 1.936 33.770 31.823 0.018 0.000 1.045 171 V HN 1.329 nan 8.190 nan 0.000 0.432 172 A N 1.660 124.450 122.820 -0.049 0.000 2.304 172 A HA 0.857 5.161 4.320 -0.026 0.000 0.301 172 A C -0.446 177.112 177.584 -0.043 0.000 1.132 172 A CA -0.626 51.360 52.037 -0.085 0.000 0.819 172 A CB 1.264 20.173 19.000 -0.151 0.000 1.094 172 A HN 1.465 nan 8.150 nan 0.000 0.492 173 V N 2.622 122.516 119.914 -0.034 0.000 2.444 173 V HA 0.322 4.426 4.120 -0.026 0.000 0.294 173 V C -0.015 176.064 176.094 -0.025 0.000 1.022 173 V CA -0.149 62.150 62.300 -0.002 0.000 0.850 173 V CB 1.651 33.509 31.823 0.058 0.000 0.992 173 V HN 1.058 nan 8.190 nan 0.000 0.426 174 D N 2.024 122.405 120.400 -0.032 0.000 2.469 174 D HA 0.036 4.661 4.640 -0.026 0.000 0.213 174 D C 0.030 176.305 176.300 -0.040 0.000 1.135 174 D CA 0.036 54.016 54.000 -0.034 0.000 0.834 174 D CB 0.826 41.605 40.800 -0.035 0.000 1.009 174 D HN 0.650 nan 8.370 nan 0.000 0.507 175 D N 0.250 120.613 120.400 -0.061 0.000 2.819 175 D HA 0.067 4.692 4.640 -0.026 0.000 0.326 175 D C -0.230 175.959 176.300 -0.184 0.000 1.408 175 D CA -0.545 53.399 54.000 -0.094 0.000 0.811 175 D CB 0.007 40.763 40.800 -0.072 0.000 1.148 175 D HN -0.089 nan 8.370 nan 0.000 0.457 176 S N 1.850 117.423 115.700 -0.212 0.000 2.544 176 S HA 0.102 4.556 4.470 -0.026 0.000 0.290 176 S C -0.938 173.380 174.600 -0.470 0.000 1.276 176 S CA -0.691 57.241 58.200 -0.447 0.000 1.075 176 S CB 0.864 63.908 63.200 -0.259 0.000 0.849 176 S HN 0.103 nan 8.310 nan 0.000 0.494 177 P HA -0.016 nan 4.420 nan 0.000 0.226 177 P C -0.055 177.073 177.300 -0.287 0.000 1.153 177 P CA 0.767 63.621 63.100 -0.410 0.000 0.777 177 P CB 0.119 31.577 31.700 -0.405 0.000 0.794 178 K N 1.523 121.720 120.400 -0.338 0.000 2.185 178 K HA 0.341 4.646 4.320 -0.026 0.000 0.269 178 K C -2.456 174.103 176.600 -0.067 0.000 0.987 178 K CA -2.744 53.481 56.287 -0.104 0.000 0.865 178 K CB 1.519 34.040 32.500 0.036 0.000 1.090 178 K HN -0.118 nan 8.250 nan 0.000 0.450 179 P HA 0.143 nan 4.420 nan 0.000 0.275 179 P C -2.595 174.720 177.300 0.026 0.000 1.228 179 P CA -1.249 61.847 63.100 -0.007 0.000 0.786 179 P CB 0.299 31.998 31.700 -0.001 0.000 0.927 180 P HA 0.168 nan 4.420 nan 0.000 0.274 180 P C -1.880 175.425 177.300 0.009 0.000 1.231 180 P CA -1.705 61.406 63.100 0.019 0.000 0.790 180 P CB -0.093 31.626 31.700 0.031 0.000 0.951 181 P HA -0.088 nan 4.420 nan 0.000 0.220 181 P C 0.129 177.426 177.300 -0.005 0.000 1.148 181 P CA 1.354 64.437 63.100 -0.028 0.000 0.803 181 P CB 0.428 32.114 31.700 -0.024 0.000 0.782 182 R N 0.538 121.062 120.500 0.041 0.000 2.295 182 R HA 0.560 4.884 4.340 -0.026 0.000 0.324 182 R C -0.008 176.350 176.300 0.096 0.000 0.968 182 R CA -0.524 55.614 56.100 0.063 0.000 0.837 182 R CB 1.520 31.893 30.300 0.122 0.000 1.133 182 R HN 0.018 nan 8.270 nan 0.000 0.450 183 R N 1.787 122.319 120.500 0.054 0.000 2.808 183 R HA 0.529 4.854 4.340 -0.026 0.000 0.272 183 R C -0.655 175.643 176.300 -0.004 0.000 0.995 183 R CA -0.649 55.490 56.100 0.065 0.000 0.917 183 R CB 1.853 32.210 30.300 0.095 0.000 1.217 183 R HN 0.455 nan 8.270 nan 0.000 0.471 184 I N 0.088 120.654 120.570 -0.006 0.000 2.412 184 I HA 0.487 4.642 4.170 -0.026 0.000 0.296 184 I C -0.175 175.940 176.117 -0.003 0.000 0.987 184 I CA -0.408 60.863 61.300 -0.049 0.000 1.180 184 I CB 2.226 40.165 38.000 -0.102 0.000 1.340 184 I HN 0.432 nan 8.210 nan 0.000 0.455 185 T N 6.303 120.872 114.554 0.023 0.000 2.933 185 T HA 0.518 4.852 4.350 -0.026 0.000 0.305 185 T C -0.609 174.148 174.700 0.096 0.000 1.092 185 T CA -0.576 61.563 62.100 0.065 0.000 1.008 185 T CB 0.932 69.845 68.868 0.075 0.000 1.102 185 T HN 0.325 nan 8.240 nan 0.000 0.469 186 L N 3.971 125.273 121.223 0.132 0.000 2.467 186 L HA 0.379 4.703 4.340 -0.026 0.000 0.270 186 L C 1.421 178.351 176.870 0.100 0.000 1.205 186 L CA -0.476 54.456 54.840 0.153 0.000 0.828 186 L CB 0.790 42.972 42.059 0.205 0.000 1.101 186 L HN 0.848 nan 8.230 nan 0.000 0.479 187 T N -1.450 113.157 114.554 0.090 0.000 2.923 187 T HA 0.381 4.715 4.350 -0.026 0.000 0.281 187 T C 1.294 176.015 174.700 0.035 0.000 0.995 187 T CA -0.911 61.221 62.100 0.055 0.000 0.985 187 T CB 1.127 70.027 68.868 0.052 0.000 1.114 187 T HN 0.448 nan 8.240 nan 0.000 0.548 188 L N 0.411 121.644 121.223 0.016 0.000 2.042 188 L HA -0.006 4.319 4.340 -0.026 0.000 0.210 188 L C -0.559 176.320 176.870 0.015 0.000 1.076 188 L CA 1.408 56.248 54.840 -0.000 0.000 0.749 188 L CB -1.662 40.397 42.059 0.000 0.000 0.893 188 L HN 0.524 nan 8.230 nan 0.000 0.432 189 P HA -0.145 nan 4.420 nan 0.000 0.218 189 P C 1.431 178.764 177.300 0.055 0.000 1.149 189 P CA 1.650 64.768 63.100 0.030 0.000 0.817 189 P CB 0.024 31.739 31.700 0.024 0.000 0.785 190 A N -0.653 122.221 122.820 0.090 0.000 1.898 190 A HA -0.147 4.157 4.320 -0.026 0.000 0.216 190 A C 2.153 179.883 177.584 0.244 0.000 1.181 190 A CA 1.290 53.437 52.037 0.183 0.000 0.620 190 A CB -1.566 17.561 19.000 0.211 0.000 0.819 190 A HN 0.100 nan 8.150 nan 0.000 0.442 191 I N -0.473 120.165 120.570 0.114 0.000 2.226 191 I HA -0.306 3.849 4.170 -0.026 0.000 0.245 191 I C 2.474 178.621 176.117 0.050 0.000 1.100 191 I CA 1.476 62.783 61.300 0.011 0.000 1.374 191 I CB -0.380 37.495 38.000 -0.208 0.000 1.057 191 I HN 0.407 nan 8.210 nan 0.000 0.413 192 Q N 0.236 120.058 119.800 0.037 0.000 2.472 192 Q HA -0.041 4.283 4.340 -0.026 0.000 0.208 192 Q C 1.981 178.005 176.000 0.039 0.000 0.958 192 Q CA 0.420 56.239 55.803 0.026 0.000 0.932 192 Q CB 0.049 28.794 28.738 0.012 0.000 1.007 192 Q HN 0.462 nan 8.270 nan 0.000 0.508 193 R N 0.019 120.560 120.500 0.069 0.000 2.236 193 R HA 0.076 4.401 4.340 -0.026 0.000 0.208 193 R C 0.359 176.683 176.300 0.041 0.000 1.036 193 R CA 0.076 56.185 56.100 0.016 0.000 1.001 193 R CB 0.306 30.566 30.300 -0.066 0.000 0.896 193 R HN 0.011 nan 8.270 nan 0.000 0.464 194 S N 0.857 116.650 115.700 0.155 0.000 2.564 194 S HA 0.139 4.594 4.470 -0.026 0.000 0.278 194 S C 1.004 175.649 174.600 0.076 0.000 1.333 194 S CA -0.407 57.897 58.200 0.173 0.000 1.048 194 S CB 1.502 64.829 63.200 0.213 0.000 0.900 194 S HN 0.241 nan 8.310 nan 0.000 0.505 195 R N 1.570 122.103 120.500 0.055 0.000 2.083 195 R HA -0.046 4.278 4.340 -0.026 0.000 0.237 195 R C 0.153 176.495 176.300 0.070 0.000 1.137 195 R CA 1.106 57.233 56.100 0.045 0.000 0.951 195 R CB -0.002 30.319 30.300 0.035 0.000 0.851 195 R HN 0.676 nan 8.270 nan 0.000 0.434 196 E N 0.415 120.660 120.200 0.075 0.000 2.248 196 E HA 0.368 4.702 4.350 -0.026 0.000 0.267 196 E C -1.393 175.251 176.600 0.072 0.000 0.877 196 E CA -0.581 55.900 56.400 0.134 0.000 0.759 196 E CB 3.063 32.920 29.700 0.262 0.000 1.182 196 E HN -0.177 nan 8.360 nan 0.000 0.418 197 V N 2.632 122.629 119.914 0.138 0.000 2.487 197 V HA 0.366 4.471 4.120 -0.026 0.000 0.298 197 V C -1.208 175.027 176.094 0.235 0.000 1.028 197 V CA -0.810 61.522 62.300 0.054 0.000 0.860 197 V CB 0.942 32.715 31.823 -0.084 0.000 0.991 197 V HN 0.594 nan 8.190 nan 0.000 0.427 198 W N 5.349 126.553 121.300 -0.160 0.000 2.532 198 W HA 0.747 5.393 4.660 -0.024 0.000 0.321 198 W C -0.969 175.410 176.519 -0.232 0.000 1.037 198 W CA -1.556 55.682 57.345 -0.178 0.000 1.220 198 W CB 1.302 30.704 29.460 -0.096 0.000 1.361 198 W HN 0.282 nan 8.180 nan 0.000 0.468 199 L N 4.613 125.754 121.223 -0.136 0.000 2.280 199 L HA 0.424 4.749 4.340 -0.026 0.000 0.287 199 L C -0.379 176.472 176.870 -0.032 0.000 1.023 199 L CA -0.631 54.087 54.840 -0.204 0.000 0.819 199 L CB 0.720 42.423 42.059 -0.593 0.000 1.212 199 L HN 0.076 nan 8.230 nan 0.000 0.420 200 L N 5.314 126.546 121.223 0.016 0.000 2.272 200 L HA 0.528 4.853 4.340 -0.026 0.000 0.284 200 L C -0.509 176.395 176.870 0.057 0.000 1.045 200 L CA 0.005 54.874 54.840 0.048 0.000 0.842 200 L CB 1.195 43.276 42.059 0.037 0.000 1.224 200 L HN 0.265 nan 8.230 nan 0.000 0.430 201 V N 1.758 121.734 119.914 0.103 0.000 2.531 201 V HA 0.804 4.909 4.120 -0.026 0.000 0.301 201 V C -0.299 175.855 176.094 0.100 0.000 1.034 201 V CA -0.513 61.853 62.300 0.109 0.000 0.865 201 V CB 1.861 33.794 31.823 0.183 0.000 0.995 201 V HN 0.729 nan 8.190 nan 0.000 0.424 202 S N 2.067 117.810 115.700 0.070 0.000 2.564 202 S HA 1.004 5.459 4.470 -0.026 0.000 0.274 202 S C -0.240 174.390 174.600 0.050 0.000 1.124 202 S CA -0.378 57.859 58.200 0.063 0.000 0.869 202 S CB 2.050 65.282 63.200 0.053 0.000 1.105 202 S HN 2.219 nan 8.310 nan 0.000 0.472 203 G N 1.910 110.738 108.800 0.045 0.000 2.742 203 G HA2 0.140 4.085 3.960 -0.026 0.000 0.686 203 G HA3 0.140 4.085 3.960 -0.026 0.000 0.686 203 G C -2.589 172.331 174.900 0.033 0.000 1.220 203 G CA -0.387 44.736 45.100 0.038 0.000 0.783 203 G HN 0.534 nan 8.290 nan 0.000 0.646 204 P HA -0.041 nan 4.420 nan 0.000 0.220 204 P C 2.027 179.341 177.300 0.024 0.000 1.148 204 P CA 1.754 64.867 63.100 0.022 0.000 0.803 204 P CB -0.081 31.631 31.700 0.019 0.000 0.782 205 G N 0.953 109.771 108.800 0.030 0.000 2.479 205 G HA2 -0.216 3.728 3.960 -0.026 0.000 0.220 205 G HA3 -0.216 3.728 3.960 -0.026 0.000 0.220 205 G C 1.414 176.336 174.900 0.038 0.000 1.115 205 G CA 0.637 45.758 45.100 0.035 0.000 0.757 205 G HN 0.276 nan 8.290 nan 0.000 0.560 206 K N 0.463 120.885 120.400 0.037 0.000 2.367 206 K HA 0.384 4.688 4.320 -0.026 0.000 0.194 206 K C 2.430 179.045 176.600 0.025 0.000 1.027 206 K CA 0.627 56.937 56.287 0.039 0.000 1.075 206 K CB 0.168 32.698 32.500 0.049 0.000 0.845 206 K HN 0.219 nan 8.250 nan 0.000 0.529 207 A N 2.344 125.173 122.820 0.014 0.000 1.902 207 A HA -0.194 4.110 4.320 -0.026 0.000 0.217 207 A C 1.638 179.208 177.584 -0.023 0.000 1.181 207 A CA 1.756 53.789 52.037 -0.007 0.000 0.623 207 A CB -0.307 18.688 19.000 -0.007 0.000 0.818 207 A HN 0.150 nan 8.150 nan 0.000 0.443 208 D N 0.228 120.622 120.400 -0.009 0.000 2.104 208 D HA -0.123 4.502 4.640 -0.026 0.000 0.194 208 D C 2.234 178.523 176.300 -0.019 0.000 0.994 208 D CA 1.758 55.750 54.000 -0.013 0.000 0.830 208 D CB -0.529 40.273 40.800 0.003 0.000 0.959 208 D HN 0.433 nan 8.370 nan 0.000 0.452 209 A N 0.626 123.445 122.820 -0.001 0.000 1.933 209 A HA -0.112 4.192 4.320 -0.026 0.000 0.218 209 A C 2.571 180.140 177.584 -0.024 0.000 1.175 209 A CA 1.064 53.104 52.037 0.006 0.000 0.628 209 A CB -0.692 18.329 19.000 0.035 0.000 0.814 209 A HN 0.139 nan 8.150 nan 0.000 0.444 210 V N -0.152 119.731 119.914 -0.052 0.000 2.261 210 V HA -0.270 3.834 4.120 -0.026 0.000 0.246 210 V C 3.085 179.007 176.094 -0.286 0.000 1.047 210 V CA 2.092 64.280 62.300 -0.187 0.000 1.015 210 V CB -1.191 30.546 31.823 -0.143 0.000 0.642 210 V HN 0.614 nan 8.190 nan 0.000 0.446 211 A N -0.297 122.416 122.820 -0.179 0.000 1.933 211 A HA -0.111 4.194 4.320 -0.026 0.000 0.218 211 A C 2.392 179.892 177.584 -0.140 0.000 1.175 211 A CA 2.118 54.056 52.037 -0.167 0.000 0.628 211 A CB -0.756 18.181 19.000 -0.104 0.000 0.814 211 A HN 0.587 nan 8.150 nan 0.000 0.444 212 A N -0.152 122.612 122.820 -0.094 0.000 1.898 212 A HA 0.185 4.490 4.320 -0.026 0.000 0.216 212 A C 2.515 180.062 177.584 -0.062 0.000 1.181 212 A CA 2.055 54.057 52.037 -0.058 0.000 0.620 212 A CB -1.020 17.966 19.000 -0.023 0.000 0.819 212 A HN 1.015 nan 8.150 nan 0.000 0.442 213 A N -0.027 122.747 122.820 -0.077 0.000 1.877 213 A HA -0.071 4.234 4.320 -0.026 0.000 0.216 213 A C 2.096 179.619 177.584 -0.102 0.000 1.186 213 A CA 1.561 53.582 52.037 -0.026 0.000 0.620 213 A CB -0.622 18.441 19.000 0.105 0.000 0.822 213 A HN 0.485 nan 8.150 nan 0.000 0.443 214 I N -0.220 120.154 120.570 -0.327 0.000 2.493 214 I HA -0.131 4.023 4.170 -0.026 0.000 0.254 214 I C 2.183 178.198 176.117 -0.170 0.000 1.160 214 I CA 0.919 62.005 61.300 -0.356 0.000 1.445 214 I CB -0.295 37.343 38.000 -0.603 0.000 1.086 214 I HN 0.396 nan 8.210 nan 0.000 0.433 215 G N -0.032 108.688 108.800 -0.133 0.000 3.279 215 G HA2 0.287 4.231 3.960 -0.026 0.000 0.230 215 G HA3 0.287 4.231 3.960 -0.026 0.000 0.230 215 G C 1.219 176.094 174.900 -0.041 0.000 1.230 215 G CA 0.406 45.458 45.100 -0.079 0.000 0.891 215 G HN 0.535 nan 8.290 nan 0.000 0.518 216 G N -1.309 107.476 108.800 -0.025 0.000 2.141 216 G HA2 0.105 4.049 3.960 -0.026 0.000 0.242 216 G HA3 0.105 4.049 3.960 -0.026 0.000 0.242 216 G C 0.676 175.583 174.900 0.011 0.000 0.982 216 G CA 0.170 45.270 45.100 0.001 0.000 0.662 216 G HN 1.382 nan 8.290 nan 0.000 0.527 217 A N -0.073 122.752 122.820 0.010 0.000 2.536 217 A HA 0.411 4.715 4.320 -0.026 0.000 0.234 217 A C 0.688 178.290 177.584 0.031 0.000 1.076 217 A CA 0.714 52.762 52.037 0.019 0.000 0.769 217 A CB 0.226 19.235 19.000 0.016 0.000 1.020 217 A HN 0.497 nan 8.150 nan 0.000 0.508 218 D N 1.145 121.566 120.400 0.035 0.000 2.424 218 D HA 0.137 4.761 4.640 -0.026 0.000 0.244 218 D C -1.558 174.764 176.300 0.037 0.000 1.134 218 D CA -1.285 52.739 54.000 0.040 0.000 0.881 218 D CB 1.026 41.857 40.800 0.051 0.000 1.191 218 D HN 0.121 nan 8.370 nan 0.000 0.445 219 P HA -0.122 nan 4.420 nan 0.000 0.219 219 P C 1.474 178.786 177.300 0.019 0.000 1.146 219 P CA 0.493 63.610 63.100 0.028 0.000 0.808 219 P CB 0.331 32.046 31.700 0.026 0.000 0.779 220 V N -0.757 119.179 119.914 0.036 0.000 2.515 220 V HA -0.185 3.920 4.120 -0.026 0.000 0.250 220 V C 2.204 178.273 176.094 -0.042 0.000 1.058 220 V CA 2.234 64.563 62.300 0.048 0.000 1.064 220 V CB -1.212 30.684 31.823 0.122 0.000 0.675 220 V HN 0.180 nan 8.190 nan 0.000 0.461 221 S N -0.914 114.774 115.700 -0.021 0.000 2.388 221 S HA 0.080 4.535 4.470 -0.026 0.000 0.223 221 S C 0.773 175.309 174.600 -0.107 0.000 1.034 221 S CA 0.518 58.651 58.200 -0.111 0.000 0.963 221 S CB 0.347 63.571 63.200 0.041 0.000 0.827 221 S HN 0.322 nan 8.310 nan 0.000 0.481 222 V N 3.105 123.000 119.914 -0.031 0.000 2.327 222 V HA 0.271 4.375 4.120 -0.026 0.000 0.272 222 V C -2.189 173.910 176.094 0.009 0.000 1.019 222 V CA -1.545 60.752 62.300 -0.005 0.000 0.814 222 V CB 1.286 33.122 31.823 0.020 0.000 1.040 222 V HN 0.078 nan 8.190 nan 0.000 0.440 223 P HA -0.237 nan 4.420 nan 0.000 0.217 223 P C 1.734 179.031 177.300 -0.005 0.000 1.151 223 P CA 2.003 65.094 63.100 -0.014 0.000 0.849 223 P CB 0.327 32.003 31.700 -0.040 0.000 0.787 224 A N 0.020 122.849 122.820 0.016 0.000 1.986 224 A HA -0.197 4.107 4.320 -0.026 0.000 0.220 224 A C 2.300 179.959 177.584 0.125 0.000 1.171 224 A CA 2.085 54.153 52.037 0.052 0.000 0.640 224 A CB -1.595 17.514 19.000 0.180 0.000 0.811 224 A HN 0.226 nan 8.150 nan 0.000 0.451 225 A N -0.778 122.124 122.820 0.137 0.000 2.024 225 A HA 0.094 4.399 4.320 -0.026 0.000 0.220 225 A C 2.181 179.816 177.584 0.085 0.000 1.164 225 A CA 1.798 53.918 52.037 0.139 0.000 0.643 225 A CB -0.971 18.082 19.000 0.090 0.000 0.806 225 A HN 0.802 nan 8.150 nan 0.000 0.451 226 G N -1.353 107.469 108.800 0.038 0.000 2.880 226 G HA2 0.351 4.295 3.960 -0.026 0.000 0.209 226 G HA3 0.351 4.295 3.960 -0.026 0.000 0.209 226 G C 0.684 175.571 174.900 -0.022 0.000 1.157 226 G CA 0.556 45.663 45.100 0.012 0.000 0.779 226 G HN 0.784 nan 8.290 nan 0.000 0.539 227 A N 1.122 123.909 122.820 -0.055 0.000 2.990 227 A HA 0.533 4.838 4.320 -0.026 0.000 0.282 227 A C 0.073 177.588 177.584 -0.115 0.000 1.688 227 A CA -0.255 51.704 52.037 -0.131 0.000 1.391 227 A CB -0.644 18.225 19.000 -0.218 0.000 1.112 227 A HN 0.830 nan 8.150 nan 0.000 0.588 228 V N 0.289 120.167 119.914 -0.060 0.000 2.487 228 V HA 0.884 4.988 4.120 -0.026 0.000 0.298 228 V C 0.384 176.471 176.094 -0.011 0.000 1.028 228 V CA -0.145 62.141 62.300 -0.024 0.000 0.860 228 V CB 1.047 32.880 31.823 0.017 0.000 0.991 228 V HN 0.751 nan 8.190 nan 0.000 0.427 229 G N 3.542 112.345 108.800 0.005 0.000 2.539 229 G HA2 0.360 4.304 3.960 -0.026 0.000 0.258 229 G HA3 0.360 4.304 3.960 -0.026 0.000 0.258 229 G C 0.449 175.369 174.900 0.032 0.000 1.202 229 G CA -0.641 44.477 45.100 0.030 0.000 0.851 229 G HN 0.904 nan 8.290 nan 0.000 0.556 230 R N -0.349 120.170 120.500 0.031 0.000 2.096 230 R HA -0.094 4.230 4.340 -0.026 0.000 0.235 230 R C 2.417 178.734 176.300 0.028 0.000 1.127 230 R CA 1.722 57.836 56.100 0.023 0.000 0.968 230 R CB 0.041 30.348 30.300 0.012 0.000 0.861 230 R HN 0.672 nan 8.270 nan 0.000 0.440 231 Q N -0.587 119.237 119.800 0.039 0.000 2.481 231 Q HA 0.089 4.414 4.340 -0.026 0.000 0.219 231 Q C 0.376 176.408 176.000 0.054 0.000 0.920 231 Q CA 0.311 56.140 55.803 0.043 0.000 0.915 231 Q CB 0.385 29.151 28.738 0.047 0.000 1.057 231 Q HN 0.257 nan 8.270 nan 0.000 0.581 232 N N -0.105 118.639 118.700 0.073 0.000 2.708 232 N HA 0.183 4.908 4.740 -0.026 0.000 0.257 232 N C -1.593 173.969 175.510 0.086 0.000 1.373 232 N CA -0.280 52.816 53.050 0.076 0.000 0.843 232 N CB 2.180 40.709 38.487 0.070 0.000 1.503 232 N HN -0.227 nan 8.380 nan 0.000 0.504 233 T N 1.275 115.864 114.554 0.058 0.000 2.906 233 T HA 0.379 4.714 4.350 -0.026 0.000 0.302 233 T C -1.050 173.634 174.700 -0.026 0.000 1.002 233 T CA -0.419 61.683 62.100 0.003 0.000 0.988 233 T CB 0.636 69.501 68.868 -0.005 0.000 0.972 233 T HN 0.468 nan 8.240 nan 0.000 0.447 234 L N 4.006 125.171 121.223 -0.097 0.000 2.280 234 L HA 0.639 4.964 4.340 -0.026 0.000 0.287 234 L C -1.586 175.180 176.870 -0.174 0.000 1.023 234 L CA -0.778 53.970 54.840 -0.154 0.000 0.819 234 L CB 0.503 42.297 42.059 -0.442 0.000 1.212 234 L HN 0.667 nan 8.230 nan 0.000 0.420 235 W N 6.780 128.053 121.300 -0.045 0.000 2.342 235 W HA 0.524 5.169 4.660 -0.025 0.000 0.310 235 W C -0.715 175.801 176.519 -0.006 0.000 1.128 235 W CA -0.319 57.017 57.345 -0.016 0.000 1.322 235 W CB 0.806 30.256 29.460 -0.017 0.000 1.251 235 W HN 0.306 nan 8.180 nan 0.000 0.439 236 L N 6.005 127.355 121.223 0.212 0.000 2.277 236 L HA 0.497 4.822 4.340 -0.026 0.000 0.284 236 L C -0.321 176.716 176.870 0.278 0.000 1.028 236 L CA -0.527 54.468 54.840 0.258 0.000 0.835 236 L CB 0.122 42.268 42.059 0.145 0.000 1.215 236 L HN 0.243 nan 8.230 nan 0.000 0.425 237 L N 2.681 124.087 121.223 0.305 0.000 2.346 237 L HA 0.511 4.836 4.340 -0.026 0.000 0.274 237 L C -0.228 176.786 176.870 0.240 0.000 1.007 237 L CA -0.976 53.997 54.840 0.221 0.000 0.818 237 L CB 2.022 44.162 42.059 0.134 0.000 1.284 237 L HN 0.549 nan 8.230 nan 0.000 0.424 238 D N 1.718 122.219 120.400 0.169 0.000 2.411 238 D HA 0.220 4.845 4.640 -0.026 0.000 0.251 238 D C 1.151 177.502 176.300 0.085 0.000 1.201 238 D CA -0.161 53.927 54.000 0.146 0.000 0.996 238 D CB 0.882 41.745 40.800 0.105 0.000 1.101 238 D HN 0.487 nan 8.370 nan 0.000 0.504 239 R N 0.885 121.424 120.500 0.065 0.000 2.096 239 R HA -0.186 4.138 4.340 -0.026 0.000 0.240 239 R C 1.660 177.972 176.300 0.021 0.000 1.139 239 R CA 2.442 58.560 56.100 0.030 0.000 0.952 239 R CB -1.765 28.550 30.300 0.024 0.000 0.854 239 R HN 0.682 nan 8.270 nan 0.000 0.436 240 D N 0.165 120.582 120.400 0.028 0.000 2.117 240 D HA -0.023 4.601 4.640 -0.026 0.000 0.197 240 D C 2.157 178.468 176.300 0.019 0.000 0.987 240 D CA 1.785 55.797 54.000 0.021 0.000 0.829 240 D CB -0.475 40.340 40.800 0.026 0.000 0.961 240 D HN 0.546 nan 8.370 nan 0.000 0.460 241 A N 0.484 123.323 122.820 0.031 0.000 2.119 241 A HA 0.140 4.444 4.320 -0.026 0.000 0.217 241 A C 2.077 179.662 177.584 0.003 0.000 1.153 241 A CA 1.489 53.544 52.037 0.030 0.000 0.692 241 A CB -0.180 18.858 19.000 0.062 0.000 0.799 241 A HN 0.212 nan 8.150 nan 0.000 0.458 242 A N -0.942 121.876 122.820 -0.003 0.000 2.308 242 A HA 0.556 4.860 4.320 -0.026 0.000 0.217 242 A C 2.022 179.581 177.584 -0.043 0.000 1.216 242 A CA 0.915 52.930 52.037 -0.036 0.000 0.864 242 A CB -0.448 18.532 19.000 -0.034 0.000 0.902 242 A HN 0.805 nan 8.150 nan 0.000 0.499 243 A N -0.062 122.742 122.820 -0.026 0.000 2.121 243 A HA -0.042 4.263 4.320 -0.026 0.000 0.218 243 A C 1.802 179.367 177.584 -0.032 0.000 1.154 243 A CA 1.195 53.217 52.037 -0.025 0.000 0.679 243 A CB -0.130 18.863 19.000 -0.012 0.000 0.795 243 A HN 0.211 nan 8.150 nan 0.000 0.458 244 K N -0.485 119.891 120.400 -0.040 0.000 2.367 244 K HA 0.292 4.596 4.320 -0.026 0.000 0.194 244 K C 0.225 176.788 176.600 -0.062 0.000 1.027 244 K CA -0.093 56.168 56.287 -0.045 0.000 1.075 244 K CB -0.150 32.326 32.500 -0.040 0.000 0.845 244 K HN 0.451 nan 8.250 nan 0.000 0.529 245 L N 3.595 124.771 121.223 -0.078 0.000 2.483 245 L HA 0.046 4.370 4.340 -0.026 0.000 0.276 245 L C -1.716 175.111 176.870 -0.071 0.000 1.213 245 L CA -1.425 53.359 54.840 -0.094 0.000 0.843 245 L CB -0.114 41.877 42.059 -0.114 0.000 1.107 245 L HN -0.044 nan 8.230 nan 0.000 0.487 246 P HA 0.067 nan 4.420 nan 0.000 0.266 246 P C -0.840 176.430 177.300 -0.050 0.000 1.195 246 P CA -0.092 62.975 63.100 -0.054 0.000 0.768 246 P CB 0.941 32.610 31.700 -0.052 0.000 0.838 247 S N 0.000 115.676 115.700 -0.040 0.000 2.498 247 S HA 0.000 4.455 4.470 -0.026 0.000 0.327 247 S CA 0.000 58.178 58.200 -0.036 0.000 1.107 247 S CB 0.000 63.179 63.200 -0.036 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517