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 2x7l_1_C DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGR LVTPGTALTL TcKVSGFSLS GFWLNWVRQA PGKGLEWVGA DATA SEQUENCE IYRGSGSEWY ASWAKGRFTI SDTSTTVTLK LTSPTTEDTA TYFcAADTTD DATA SEQUENCE NGYFTIWGPG TLVTVSSAST KGPSVFPLAP SAKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKAEPKSC D 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.872 176.000 -0.213 0.000 1.003 1 Q CA 0.000 55.722 55.803 -0.134 0.000 1.022 1 Q CB 0.000 28.677 28.738 -0.102 0.000 1.108 2 E N 1.310 121.287 120.200 -0.372 0.000 2.438 2 E HA 0.183 4.534 4.350 0.002 0.000 0.261 2 E C -0.023 176.328 176.600 -0.416 0.000 1.103 2 E CA 0.725 56.692 56.400 -0.721 0.000 0.959 2 E CB 0.570 29.485 29.700 -1.308 0.000 0.958 2 E HN 0.039 nan 8.360 nan 0.000 0.447 3 Q N 0.856 120.473 119.800 -0.306 0.000 2.578 3 Q HA 0.484 4.826 4.340 0.002 0.000 0.284 3 Q C -1.989 174.112 176.000 0.167 0.000 0.960 3 Q CA -0.589 55.205 55.803 -0.016 0.000 0.809 3 Q CB 1.392 30.125 28.738 -0.008 0.000 1.462 3 Q HN 0.429 nan 8.270 nan 0.000 0.392 4 L N 1.378 122.693 121.223 0.153 0.000 2.482 4 L HA 0.746 5.087 4.340 0.002 0.000 0.263 4 L C -1.286 175.651 176.870 0.111 0.000 0.957 4 L CA -0.901 54.029 54.840 0.148 0.000 0.836 4 L CB 2.392 44.527 42.059 0.128 0.000 1.324 4 L HN 0.333 nan 8.230 nan 0.000 0.406 5 V N 1.415 121.385 119.914 0.094 0.000 2.623 5 V HA 0.469 4.591 4.120 0.002 0.000 0.304 5 V C -0.703 175.447 176.094 0.093 0.000 1.054 5 V CA -0.710 61.641 62.300 0.085 0.000 0.882 5 V CB 1.966 33.831 31.823 0.072 0.000 1.002 5 V HN 0.772 nan 8.190 nan 0.000 0.424 6 E N 3.032 123.293 120.200 0.101 0.000 2.202 6 E HA 0.816 5.167 4.350 0.002 0.000 0.272 6 E C -0.603 176.065 176.600 0.113 0.000 0.951 6 E CA -0.607 55.886 56.400 0.154 0.000 0.813 6 E CB 2.341 32.192 29.700 0.251 0.000 1.151 6 E HN 0.686 nan 8.360 nan 0.000 0.398 7 S N -0.850 114.921 115.700 0.118 0.000 2.685 7 S HA 0.750 5.221 4.470 0.002 0.000 0.282 7 S C 0.678 175.304 174.600 0.043 0.000 1.159 7 S CA -0.397 57.841 58.200 0.063 0.000 0.833 7 S CB 1.441 64.669 63.200 0.047 0.000 1.151 7 S HN 1.145 nan 8.310 nan 0.000 0.485 8 G N -0.404 108.400 108.800 0.007 0.000 2.194 8 G HA2 -0.029 3.933 3.960 0.002 0.000 0.236 8 G HA3 -0.029 3.933 3.960 0.002 0.000 0.236 8 G C 0.545 175.417 174.900 -0.046 0.000 0.987 8 G CA -0.096 44.987 45.100 -0.027 0.000 0.635 8 G HN 1.606 nan 8.290 nan 0.000 0.520 9 G N 0.350 109.136 108.800 -0.023 0.000 2.367 9 G HA2 0.524 4.485 3.960 0.002 0.000 0.280 9 G HA3 0.524 4.485 3.960 0.002 0.000 0.280 9 G C 0.019 174.902 174.900 -0.028 0.000 1.175 9 G CA 0.785 45.872 45.100 -0.021 0.000 1.001 9 G HN 0.716 nan 8.290 nan 0.000 0.437 10 R N 2.472 122.949 120.500 -0.039 0.000 2.710 10 R HA 0.330 4.671 4.340 0.002 0.000 0.270 10 R C -1.056 175.220 176.300 -0.041 0.000 1.021 10 R CA -1.034 55.040 56.100 -0.043 0.000 0.889 10 R CB 1.379 31.654 30.300 -0.043 0.000 1.243 10 R HN 0.436 nan 8.270 nan 0.000 0.464 11 L N 4.990 126.183 121.223 -0.050 0.000 2.462 11 L HA 0.309 4.651 4.340 0.002 0.000 0.272 11 L C -0.836 176.039 176.870 0.009 0.000 1.166 11 L CA 0.351 55.172 54.840 -0.030 0.000 0.880 11 L CB 0.695 42.718 42.059 -0.059 0.000 1.142 11 L HN 0.550 nan 8.230 nan 0.000 0.473 12 V N 1.663 121.593 119.914 0.026 0.000 3.040 12 V HA 0.652 4.774 4.120 0.002 0.000 0.312 12 V C 0.228 176.350 176.094 0.047 0.000 1.115 12 V CA -0.745 61.568 62.300 0.022 0.000 0.998 12 V CB 1.588 33.404 31.823 -0.013 0.000 1.042 12 V HN 0.816 nan 8.190 nan 0.000 0.433 13 T N 1.110 115.686 114.554 0.037 0.000 2.828 13 T HA 0.526 4.877 4.350 0.002 0.000 0.290 13 T C -2.626 172.090 174.700 0.026 0.000 1.019 13 T CA -1.248 60.877 62.100 0.041 0.000 1.031 13 T CB 0.561 69.446 68.868 0.029 0.000 1.001 13 T HN 0.725 nan 8.240 nan 0.000 0.531 14 P HA 0.349 nan 4.420 nan 0.000 0.275 14 P C 1.177 178.478 177.300 0.001 0.000 1.228 14 P CA 0.510 63.622 63.100 0.020 0.000 0.786 14 P CB 0.392 32.110 31.700 0.029 0.000 0.927 15 G N 1.595 110.388 108.800 -0.012 0.000 2.304 15 G HA2 -0.264 3.698 3.960 0.002 0.000 0.252 15 G HA3 -0.264 3.698 3.960 0.002 0.000 0.252 15 G C 0.412 175.286 174.900 -0.042 0.000 1.014 15 G CA 0.549 45.633 45.100 -0.027 0.000 0.619 15 G HN 0.853 nan 8.290 nan 0.000 0.525 16 T N 0.016 114.549 114.554 -0.035 0.000 2.848 16 T HA 0.680 5.031 4.350 0.002 0.000 0.283 16 T C 0.671 175.332 174.700 -0.065 0.000 0.919 16 T CA 0.697 62.772 62.100 -0.042 0.000 1.071 16 T CB 1.055 69.908 68.868 -0.025 0.000 0.912 16 T HN 1.781 nan 8.240 nan 0.000 0.570 17 A N 4.764 127.533 122.820 -0.084 0.000 2.540 17 A HA 0.498 4.820 4.320 0.002 0.000 0.239 17 A C 0.129 177.642 177.584 -0.118 0.000 1.061 17 A CA -0.462 51.503 52.037 -0.119 0.000 0.758 17 A CB -0.090 18.837 19.000 -0.122 0.000 0.991 17 A HN 1.027 nan 8.150 nan 0.000 0.502 18 L N 2.081 123.211 121.223 -0.155 0.000 2.323 18 L HA 0.777 5.118 4.340 0.002 0.000 0.265 18 L C -0.413 176.342 176.870 -0.191 0.000 1.012 18 L CA -0.335 54.413 54.840 -0.154 0.000 0.820 18 L CB 2.475 44.438 42.059 -0.161 0.000 1.334 18 L HN 0.669 nan 8.230 nan 0.000 0.427 19 T N 3.668 118.121 114.554 -0.168 0.000 2.881 19 T HA 0.496 4.847 4.350 0.002 0.000 0.291 19 T C -0.539 174.057 174.700 -0.175 0.000 0.990 19 T CA -0.385 61.608 62.100 -0.178 0.000 0.976 19 T CB 1.175 69.968 68.868 -0.126 0.000 0.970 19 T HN 0.325 nan 8.240 nan 0.000 0.438 20 L N 2.761 123.829 121.223 -0.257 0.000 2.379 20 L HA 0.778 5.119 4.340 0.002 0.000 0.269 20 L C 0.815 177.632 176.870 -0.089 0.000 1.084 20 L CA -0.697 54.007 54.840 -0.226 0.000 0.802 20 L CB 1.452 43.234 42.059 -0.461 0.000 1.175 20 L HN 0.696 nan 8.230 nan 0.000 0.448 21 T N -0.476 114.135 114.554 0.094 0.000 2.893 21 T HA 0.457 4.809 4.350 0.002 0.000 0.293 21 T C -1.100 173.797 174.700 0.328 0.000 1.027 21 T CA -0.680 61.534 62.100 0.191 0.000 0.988 21 T CB 1.601 70.526 68.868 0.095 0.000 1.043 21 T HN 0.689 nan 8.240 nan 0.000 0.461 22 c N 4.978 123.770 118.600 0.320 0.000 2.346 22 c HA 0.618 5.189 4.570 0.002 0.000 0.326 22 c C -0.167 173.988 174.090 0.109 0.000 1.224 22 c CA -0.742 55.700 56.329 0.188 0.000 1.408 22 c CB -0.427 42.100 42.510 0.029 0.000 2.089 22 c HN 1.043 nan 8.230 nan 0.000 0.456 23 K N 5.423 125.882 120.400 0.097 0.000 2.127 23 K HA 0.334 4.656 4.320 0.002 0.000 0.261 23 K C -0.252 176.417 176.600 0.115 0.000 1.129 23 K CA -0.197 56.145 56.287 0.090 0.000 0.993 23 K CB 0.423 32.971 32.500 0.079 0.000 1.410 23 K HN 0.586 nan 8.250 nan 0.000 0.380 24 V N 2.622 122.610 119.914 0.123 0.000 2.508 24 V HA 0.101 4.222 4.120 0.002 0.000 0.281 24 V C 0.060 176.314 176.094 0.266 0.000 1.041 24 V CA -0.223 62.207 62.300 0.216 0.000 1.016 24 V CB 0.469 32.365 31.823 0.122 0.000 0.984 24 V HN 0.817 nan 8.190 nan 0.000 0.478 25 S N 2.379 118.294 115.700 0.357 0.000 2.652 25 S HA 0.682 5.154 4.470 0.002 0.000 0.273 25 S C 0.277 174.895 174.600 0.031 0.000 1.172 25 S CA -0.065 58.249 58.200 0.190 0.000 1.009 25 S CB 1.395 64.654 63.200 0.099 0.000 1.094 25 S HN 1.769 nan 8.310 nan 0.000 0.471 26 G N 0.994 109.801 108.800 0.012 0.000 2.184 26 G HA2 -0.168 3.793 3.960 0.002 0.000 0.206 26 G HA3 -0.168 3.793 3.960 0.002 0.000 0.206 26 G C -0.343 174.423 174.900 -0.223 0.000 0.995 26 G CA -0.745 44.270 45.100 -0.141 0.000 0.651 26 G HN 0.677 nan 8.290 nan 0.000 0.511 27 F N 2.833 122.794 119.950 0.018 0.000 2.462 27 F HA 0.396 4.924 4.527 0.002 0.000 0.360 27 F C 1.979 177.804 175.800 0.041 0.000 1.134 27 F CA 0.420 58.425 58.000 0.008 0.000 1.148 27 F CB 1.231 40.267 39.000 0.060 0.000 1.147 27 F HN 0.182 nan 8.300 nan 0.000 0.550 28 S N 4.070 119.840 115.700 0.116 0.000 2.374 28 S HA -0.190 4.282 4.470 0.002 0.000 0.227 28 S C 0.795 175.471 174.600 0.127 0.000 1.037 28 S CA 0.569 58.822 58.200 0.089 0.000 1.024 28 S CB -1.000 62.226 63.200 0.043 0.000 0.861 28 S HN 0.522 nan 8.310 nan 0.000 0.456 29 L N 2.142 123.466 121.223 0.169 0.000 2.455 29 L HA 0.389 4.730 4.340 0.002 0.000 0.272 29 L C 1.467 178.476 176.870 0.233 0.000 1.174 29 L CA -0.177 54.774 54.840 0.186 0.000 0.869 29 L CB -0.143 42.024 42.059 0.179 0.000 1.130 29 L HN 0.243 nan 8.230 nan 0.000 0.474 30 S N 2.868 118.656 115.700 0.147 0.000 2.404 30 S HA 0.016 4.487 4.470 0.002 0.000 0.216 30 S C 0.925 175.535 174.600 0.016 0.000 1.039 30 S CA 0.428 58.679 58.200 0.084 0.000 1.062 30 S CB -0.968 62.267 63.200 0.058 0.000 1.046 30 S HN 0.938 nan 8.310 nan 0.000 0.415 31 G N 0.700 109.510 108.800 0.015 0.000 2.448 31 G HA2 0.654 4.615 3.960 0.002 0.000 0.324 31 G HA3 0.654 4.615 3.960 0.002 0.000 0.324 31 G C -0.814 173.949 174.900 -0.229 0.000 1.203 31 G CA -1.013 43.993 45.100 -0.157 0.000 0.954 31 G HN 0.706 nan 8.290 nan 0.000 0.480 32 F N -1.681 117.783 119.950 -0.810 0.000 3.052 32 F HA 0.667 5.195 4.527 0.002 0.000 0.323 32 F C -1.780 173.301 175.800 -1.199 0.000 1.178 32 F CA -2.424 54.970 58.000 -1.009 0.000 0.892 32 F CB 1.029 39.750 39.000 -0.466 0.000 1.416 32 F HN 0.435 nan 8.300 nan 0.000 0.488 33 W N 2.354 123.461 121.300 -0.321 0.000 2.322 33 W HA 0.660 5.321 4.660 0.002 0.000 0.307 33 W C -1.043 175.399 176.519 -0.129 0.000 1.220 33 W CA -0.506 56.691 57.345 -0.246 0.000 1.210 33 W CB 1.598 30.992 29.460 -0.111 0.000 1.223 33 W HN 0.470 nan 8.180 nan 0.000 0.511 34 L N 5.848 127.099 121.223 0.046 0.000 2.342 34 L HA 0.394 4.735 4.340 0.002 0.000 0.276 34 L C -0.508 176.246 176.870 -0.193 0.000 0.997 34 L CA -0.209 54.550 54.840 -0.134 0.000 0.838 34 L CB 0.363 42.294 42.059 -0.213 0.000 1.224 34 L HN 0.396 nan 8.230 nan 0.000 0.416 35 N N 3.399 121.847 118.700 -0.420 0.000 2.456 35 N HA 0.342 5.083 4.740 0.002 0.000 0.296 35 N C -1.575 173.597 175.510 -0.564 0.000 1.102 35 N CA -0.522 52.273 53.050 -0.425 0.000 0.924 35 N CB 1.430 39.599 38.487 -0.530 0.000 1.186 35 N HN 0.414 nan 8.380 nan 0.000 0.492 36 W N 0.996 122.139 121.300 -0.262 0.000 2.376 36 W HA 0.456 5.118 4.660 0.002 0.000 0.312 36 W C -0.577 175.911 176.519 -0.051 0.000 1.060 36 W CA -0.569 56.724 57.345 -0.088 0.000 1.221 36 W CB 1.270 30.708 29.460 -0.036 0.000 1.281 36 W HN 0.020 nan 8.180 nan 0.000 0.456 37 V N 5.186 125.333 119.914 0.388 0.000 2.483 37 V HA 0.491 4.612 4.120 0.002 0.000 0.297 37 V C 0.048 176.414 176.094 0.454 0.000 1.027 37 V CA -1.216 61.335 62.300 0.417 0.000 0.855 37 V CB 1.269 33.392 31.823 0.500 0.000 0.995 37 V HN 0.588 nan 8.190 nan 0.000 0.424 38 R N 3.685 124.319 120.500 0.224 0.000 2.691 38 R HA 0.815 5.156 4.340 0.002 0.000 0.259 38 R C -0.650 175.690 176.300 0.066 0.000 1.048 38 R CA -0.830 55.234 56.100 -0.060 0.000 1.086 38 R CB 1.728 31.607 30.300 -0.702 0.000 1.166 38 R HN 0.632 nan 8.270 nan 0.000 0.526 39 Q N 1.399 121.226 119.800 0.045 0.000 2.759 39 Q HA 0.342 4.684 4.340 0.002 0.000 0.225 39 Q C -1.439 174.596 176.000 0.059 0.000 0.823 39 Q CA -0.400 55.453 55.803 0.083 0.000 0.828 39 Q CB 1.785 30.627 28.738 0.173 0.000 1.425 39 Q HN 0.890 nan 8.270 nan 0.000 0.449 40 A N 4.144 126.973 122.820 0.015 0.000 2.409 40 A HA 0.447 4.769 4.320 0.002 0.000 0.246 40 A C -2.097 175.524 177.584 0.062 0.000 1.099 40 A CA -0.778 51.282 52.037 0.037 0.000 0.789 40 A CB -0.348 18.663 19.000 0.018 0.000 1.053 40 A HN 0.626 nan 8.150 nan 0.000 0.503 41 P HA 0.111 nan 4.420 nan 0.000 0.260 41 P C 0.639 177.979 177.300 0.067 0.000 1.207 41 P CA 1.591 64.745 63.100 0.090 0.000 0.780 41 P CB -0.130 31.642 31.700 0.121 0.000 0.789 42 G N 2.589 111.426 108.800 0.062 0.000 2.323 42 G HA2 -0.233 3.728 3.960 0.002 0.000 0.292 42 G HA3 -0.233 3.728 3.960 0.002 0.000 0.292 42 G C 0.090 175.007 174.900 0.028 0.000 1.040 42 G CA 0.083 45.210 45.100 0.044 0.000 0.942 42 G HN 0.553 nan 8.290 nan 0.000 0.506 43 K N -0.823 119.592 120.400 0.025 0.000 2.279 43 K HA 0.734 5.056 4.320 0.002 0.000 0.238 43 K C 0.879 177.481 176.600 0.004 0.000 1.084 43 K CA -0.220 56.072 56.287 0.009 0.000 0.885 43 K CB 1.149 33.649 32.500 0.000 0.000 1.319 43 K HN 0.321 nan 8.250 nan 0.000 0.494 44 G N 0.278 109.075 108.800 -0.005 0.000 2.580 44 G HA2 0.437 4.399 3.960 0.002 0.000 0.278 44 G HA3 0.437 4.399 3.960 0.002 0.000 0.278 44 G C -0.232 174.673 174.900 0.009 0.000 1.212 44 G CA -0.711 44.386 45.100 -0.005 0.000 0.939 44 G HN 0.297 nan 8.290 nan 0.000 0.513 45 L N 0.089 121.324 121.223 0.020 0.000 2.380 45 L HA 0.336 4.677 4.340 0.002 0.000 0.273 45 L C 0.085 177.027 176.870 0.119 0.000 1.138 45 L CA 0.100 54.981 54.840 0.068 0.000 0.832 45 L CB 0.776 42.877 42.059 0.070 0.000 1.124 45 L HN 0.505 nan 8.230 nan 0.000 0.454 46 E N 2.063 122.372 120.200 0.181 0.000 2.241 46 E HA 0.147 4.498 4.350 0.002 0.000 0.263 46 E C -1.500 175.375 176.600 0.459 0.000 0.882 46 E CA -0.629 55.930 56.400 0.265 0.000 0.769 46 E CB 1.925 31.687 29.700 0.104 0.000 1.185 46 E HN 0.437 nan 8.360 nan 0.000 0.415 47 W N 4.687 126.182 121.300 0.325 0.000 2.304 47 W HA 0.185 4.846 4.660 0.003 0.000 0.313 47 W C 0.001 176.711 176.519 0.317 0.000 1.323 47 W CA -0.105 57.423 57.345 0.305 0.000 1.223 47 W CB 0.719 30.322 29.460 0.239 0.000 1.237 47 W HN 0.376 nan 8.180 nan 0.000 0.535 48 V N 5.753 125.532 119.914 -0.225 0.000 2.492 48 V HA 0.435 4.556 4.120 0.002 0.000 0.241 48 V C 1.165 176.608 176.094 -1.085 0.000 1.041 48 V CA 1.194 63.163 62.300 -0.551 0.000 1.057 48 V CB -0.888 30.761 31.823 -0.290 0.000 0.711 48 V HN 0.853 nan 8.190 nan 0.000 0.468 49 G N -1.549 106.322 108.800 -1.549 0.000 2.340 49 G HA2 0.716 4.678 3.960 0.002 0.000 0.299 49 G HA3 0.716 4.678 3.960 0.002 0.000 0.299 49 G C -1.713 172.649 174.900 -0.897 0.000 1.291 49 G CA 0.199 44.352 45.100 -1.578 0.000 0.841 49 G HN 0.779 nan 8.290 nan 0.000 0.500 50 A N -1.150 121.529 122.820 -0.235 0.000 2.599 50 A HA 0.877 5.198 4.320 0.002 0.000 0.290 50 A C -1.806 175.977 177.584 0.331 0.000 1.101 50 A CA -0.385 51.762 52.037 0.183 0.000 0.674 50 A CB 1.492 20.766 19.000 0.457 0.000 1.277 50 A HN 1.753 nan 8.150 nan 0.000 0.419 51 I N -0.266 120.532 120.570 0.380 0.000 2.656 51 I HA 0.449 4.620 4.170 0.002 0.000 0.292 51 I C -1.850 174.219 176.117 -0.079 0.000 1.144 51 I CA -0.619 60.806 61.300 0.209 0.000 1.038 51 I CB 1.869 39.893 38.000 0.041 0.000 1.244 51 I HN 0.760 nan 8.210 nan 0.000 0.420 52 Y N 7.063 127.107 120.300 -0.427 0.000 2.404 52 Y HA 0.335 4.886 4.550 0.003 0.000 0.344 52 Y C 1.367 176.994 175.900 -0.454 0.000 0.995 52 Y CA 0.105 57.741 58.100 -0.774 0.000 1.201 52 Y CB 0.779 38.662 38.460 -0.963 0.000 1.151 52 Y HN 0.591 nan 8.280 nan 0.000 0.517 53 R N 2.722 122.844 120.500 -0.629 0.000 2.122 53 R HA -0.232 4.110 4.340 0.002 0.000 0.236 53 R C 2.171 178.347 176.300 -0.206 0.000 1.129 53 R CA 1.942 57.750 56.100 -0.486 0.000 0.925 53 R CB -0.892 28.887 30.300 -0.867 0.000 0.850 53 R HN 1.012 nan 8.270 nan 0.000 0.431 54 G N 0.241 108.998 108.800 -0.071 0.000 2.499 54 G HA2 -0.249 3.713 3.960 0.002 0.000 0.221 54 G HA3 -0.249 3.713 3.960 0.002 0.000 0.221 54 G C 0.817 175.698 174.900 -0.032 0.000 1.109 54 G CA 1.106 46.190 45.100 -0.027 0.000 0.749 54 G HN 0.505 nan 8.290 nan 0.000 0.568 55 S N -1.526 114.163 115.700 -0.018 0.000 2.589 55 S HA 0.631 5.102 4.470 0.002 0.000 0.272 55 S C 0.810 175.386 174.600 -0.040 0.000 1.096 55 S CA 0.061 58.237 58.200 -0.040 0.000 0.985 55 S CB 1.500 64.666 63.200 -0.056 0.000 1.278 55 S HN 0.481 nan 8.310 nan 0.000 0.528 56 G N 0.238 109.017 108.800 -0.036 0.000 4.543 56 G HA2 0.385 4.346 3.960 0.002 0.000 0.286 56 G HA3 0.385 4.346 3.960 0.002 0.000 0.286 56 G C -0.368 174.509 174.900 -0.039 0.000 1.112 56 G CA -0.300 44.779 45.100 -0.035 0.000 0.870 56 G HN 0.541 nan 8.290 nan 0.000 0.540 57 S N 0.916 116.609 115.700 -0.011 0.000 2.681 57 S HA 0.264 4.735 4.470 0.002 0.000 0.313 57 S C 0.116 174.735 174.600 0.031 0.000 1.137 57 S CA -0.285 57.928 58.200 0.021 0.000 1.045 57 S CB 0.201 63.527 63.200 0.210 0.000 1.208 57 S HN 0.500 nan 8.310 nan 0.000 0.523 58 E N 2.787 122.873 120.200 -0.190 0.000 2.200 58 E HA 0.293 4.645 4.350 0.002 0.000 0.283 58 E C -1.257 175.040 176.600 -0.505 0.000 1.015 58 E CA -0.233 56.026 56.400 -0.235 0.000 0.819 58 E CB 0.911 30.544 29.700 -0.111 0.000 1.081 58 E HN 0.547 nan 8.360 nan 0.000 0.397 59 W N 2.873 124.064 121.300 -0.182 0.000 2.715 59 W HA 0.366 5.027 4.660 0.002 0.000 0.331 59 W C -0.916 175.409 176.519 -0.324 0.000 1.031 59 W CA -0.517 56.815 57.345 -0.022 0.000 1.237 59 W CB 0.869 30.487 29.460 0.263 0.000 1.378 59 W HN 0.503 nan 8.180 nan 0.000 0.454 60 Y N 1.274 121.727 120.300 0.255 0.000 2.675 60 Y HA 0.832 5.383 4.550 0.002 0.000 0.328 60 Y C 0.541 176.522 175.900 0.136 0.000 1.092 60 Y CA -1.601 56.474 58.100 -0.041 0.000 1.190 60 Y CB 1.100 39.489 38.460 -0.119 0.000 1.350 60 Y HN 0.416 nan 8.280 nan 0.000 0.525 61 A N -0.222 122.618 122.820 0.034 0.000 2.299 61 A HA 0.481 4.803 4.320 0.002 0.000 0.332 61 A C 0.970 178.496 177.584 -0.097 0.000 1.131 61 A CA -0.043 52.044 52.037 0.085 0.000 0.844 61 A CB 0.328 19.310 19.000 -0.029 0.000 1.251 61 A HN 0.878 nan 8.150 nan 0.000 0.486 62 S N 0.685 116.432 115.700 0.078 0.000 2.393 62 S HA -0.283 4.189 4.470 0.002 0.000 0.234 62 S C 1.711 176.393 174.600 0.137 0.000 1.064 62 S CA 2.167 60.449 58.200 0.138 0.000 1.088 62 S CB -0.956 62.378 63.200 0.224 0.000 0.939 62 S HN 0.982 nan 8.310 nan 0.000 0.448 63 W N 2.240 123.613 121.300 0.121 0.000 2.441 63 W HA 0.336 4.997 4.660 0.002 0.000 0.302 63 W C 2.505 179.090 176.519 0.110 0.000 1.191 63 W CA 0.475 57.882 57.345 0.103 0.000 1.327 63 W CB -1.445 28.071 29.460 0.094 0.000 1.128 63 W HN 0.411 nan 8.180 nan 0.000 0.522 64 A N 2.416 124.889 122.820 -0.579 0.000 1.940 64 A HA -0.181 4.141 4.320 0.002 0.000 0.219 64 A C 1.433 178.928 177.584 -0.148 0.000 1.176 64 A CA 1.672 53.390 52.037 -0.532 0.000 0.631 64 A CB -1.172 17.102 19.000 -1.211 0.000 0.814 64 A HN 0.435 nan 8.150 nan 0.000 0.446 65 K N -0.457 119.840 120.400 -0.172 0.000 2.473 65 K HA 0.302 4.623 4.320 0.002 0.000 0.277 65 K C 0.887 177.405 176.600 -0.137 0.000 1.052 65 K CA 0.465 56.635 56.287 -0.195 0.000 1.114 65 K CB -0.138 32.319 32.500 -0.072 0.000 0.869 65 K HN 0.856 nan 8.250 nan 0.000 0.481 66 G N 4.055 112.716 108.800 -0.232 0.000 3.349 66 G HA2 -0.369 3.592 3.960 0.002 0.000 0.202 66 G HA3 -0.369 3.592 3.960 0.002 0.000 0.202 66 G C 0.836 175.651 174.900 -0.141 0.000 1.588 66 G CA -0.056 44.955 45.100 -0.149 0.000 1.198 66 G HN 0.704 nan 8.290 nan 0.000 0.588 67 R N 0.665 121.131 120.500 -0.056 0.000 2.357 67 R HA 0.388 4.729 4.340 0.002 0.000 0.202 67 R C 0.133 176.230 176.300 -0.338 0.000 1.047 67 R CA 0.712 56.745 56.100 -0.113 0.000 1.034 67 R CB -0.250 30.050 30.300 -0.000 0.000 0.875 67 R HN 0.353 nan 8.270 nan 0.000 0.473 68 F N 0.038 119.846 119.950 -0.236 0.000 2.576 68 F HA 0.388 4.917 4.527 0.002 0.000 0.313 68 F C -0.249 175.378 175.800 -0.288 0.000 1.078 68 F CA -0.830 57.039 58.000 -0.220 0.000 0.921 68 F CB 2.772 41.687 39.000 -0.141 0.000 1.232 68 F HN -0.270 nan 8.300 nan 0.000 0.459 69 T N 3.785 118.381 114.554 0.070 0.000 3.066 69 T HA 0.494 4.845 4.350 0.002 0.000 0.318 69 T C -0.611 174.184 174.700 0.159 0.000 0.979 69 T CA -0.393 61.770 62.100 0.105 0.000 1.025 69 T CB 0.614 69.463 68.868 -0.032 0.000 1.002 69 T HN 0.271 nan 8.240 nan 0.000 0.453 70 I N 2.644 123.386 120.570 0.286 0.000 2.365 70 I HA 0.453 4.624 4.170 0.002 0.000 0.291 70 I C 0.224 176.397 176.117 0.095 0.000 1.004 70 I CA -0.305 61.077 61.300 0.136 0.000 1.311 70 I CB 1.230 39.284 38.000 0.090 0.000 1.401 70 I HN 0.498 nan 8.210 nan 0.000 0.491 71 S N 3.996 119.737 115.700 0.069 0.000 2.707 71 S HA 0.274 4.745 4.470 0.002 0.000 0.303 71 S C -0.805 173.814 174.600 0.032 0.000 1.132 71 S CA -0.829 57.393 58.200 0.037 0.000 1.046 71 S CB 1.353 64.562 63.200 0.015 0.000 1.004 71 S HN 0.623 nan 8.310 nan 0.000 0.483 72 D N 2.132 122.533 120.400 0.001 0.000 2.264 72 D HA 0.617 5.258 4.640 0.002 0.000 0.249 72 D C 0.293 176.574 176.300 -0.032 0.000 1.070 72 D CA 0.231 54.212 54.000 -0.032 0.000 0.912 72 D CB 0.970 41.722 40.800 -0.081 0.000 1.193 72 D HN 0.556 nan 8.370 nan 0.000 0.427 73 T N -0.838 113.693 114.554 -0.038 0.000 2.754 73 T HA 0.358 4.709 4.350 0.002 0.000 0.296 73 T C 1.168 175.845 174.700 -0.038 0.000 1.205 73 T CA 0.077 62.160 62.100 -0.029 0.000 1.009 73 T CB 0.787 69.650 68.868 -0.010 0.000 1.368 73 T HN 0.290 nan 8.240 nan 0.000 0.509 74 S N 0.944 116.629 115.700 -0.025 0.000 2.377 74 S HA 0.009 4.481 4.470 0.002 0.000 0.224 74 S C 1.039 175.634 174.600 -0.009 0.000 1.042 74 S CA 1.560 59.749 58.200 -0.018 0.000 1.086 74 S CB -1.344 61.851 63.200 -0.008 0.000 0.995 74 S HN 1.728 nan 8.310 nan 0.000 0.428 75 T N -0.728 113.828 114.554 0.003 0.000 3.176 75 T HA 0.664 5.015 4.350 0.002 0.000 0.337 75 T C -0.550 174.165 174.700 0.024 0.000 0.957 75 T CA -0.347 61.765 62.100 0.019 0.000 1.092 75 T CB 1.445 70.332 68.868 0.031 0.000 1.018 75 T HN 0.551 nan 8.240 nan 0.000 0.473 76 T N -0.781 113.792 114.554 0.031 0.000 2.627 76 T HA 0.610 4.961 4.350 0.002 0.000 0.294 76 T C -0.152 174.574 174.700 0.044 0.000 1.230 76 T CA -0.832 61.283 62.100 0.025 0.000 1.084 76 T CB 0.186 69.071 68.868 0.028 0.000 1.693 76 T HN 0.568 nan 8.240 nan 0.000 0.465 77 V N 2.579 122.523 119.914 0.050 0.000 2.617 77 V HA 0.431 4.552 4.120 0.002 0.000 0.304 77 V C 1.044 177.298 176.094 0.266 0.000 1.040 77 V CA 0.271 62.645 62.300 0.123 0.000 1.149 77 V CB -0.235 31.640 31.823 0.088 0.000 0.914 77 V HN 1.189 nan 8.190 nan 0.000 0.487 78 T N 3.353 118.046 114.554 0.232 0.000 2.926 78 T HA 0.775 5.127 4.350 0.002 0.000 0.289 78 T C -1.054 173.641 174.700 -0.008 0.000 1.054 78 T CA -0.898 61.286 62.100 0.139 0.000 1.015 78 T CB 1.807 70.692 68.868 0.027 0.000 1.167 78 T HN 0.628 nan 8.240 nan 0.000 0.526 79 L N 1.181 122.193 121.223 -0.351 0.000 2.491 79 L HA 0.599 4.941 4.340 0.002 0.000 0.267 79 L C -0.692 175.951 176.870 -0.378 0.000 0.971 79 L CA -0.485 54.016 54.840 -0.565 0.000 0.857 79 L CB 1.686 42.879 42.059 -1.444 0.000 1.226 79 L HN 0.861 nan 8.230 nan 0.000 0.408 80 K N 4.525 124.783 120.400 -0.237 0.000 2.183 80 K HA 0.560 4.881 4.320 0.002 0.000 0.274 80 K C -1.171 175.199 176.600 -0.383 0.000 1.009 80 K CA -0.678 55.456 56.287 -0.254 0.000 0.888 80 K CB 0.952 33.347 32.500 -0.175 0.000 1.078 80 K HN 0.630 nan 8.250 nan 0.000 0.459 81 L N 4.993 125.940 121.223 -0.459 0.000 2.407 81 L HA 0.103 4.445 4.340 0.002 0.000 0.261 81 L C 1.624 178.229 176.870 -0.442 0.000 1.108 81 L CA -0.191 54.245 54.840 -0.672 0.000 0.995 81 L CB 0.743 42.469 42.059 -0.555 0.000 1.349 81 L HN 0.869 nan 8.230 nan 0.000 0.423 82 T N -2.007 112.300 114.554 -0.412 0.000 2.597 82 T HA -0.193 4.158 4.350 0.002 0.000 0.267 82 T C 1.058 175.640 174.700 -0.196 0.000 1.053 82 T CA 1.605 63.553 62.100 -0.253 0.000 1.165 82 T CB -0.104 68.637 68.868 -0.212 0.000 0.863 82 T HN 0.393 nan 8.240 nan 0.000 0.427 83 S N 3.114 118.696 115.700 -0.197 0.000 2.395 83 S HA 0.513 4.985 4.470 0.002 0.000 0.207 83 S C -2.867 171.669 174.600 -0.106 0.000 1.454 83 S CA -1.634 56.495 58.200 -0.119 0.000 1.211 83 S CB 0.902 64.058 63.200 -0.072 0.000 1.093 83 S HN 0.406 nan 8.310 nan 0.000 0.472 84 P HA 0.347 nan 4.420 nan 0.000 0.274 84 P C -0.425 176.879 177.300 0.006 0.000 1.231 84 P CA -0.088 62.980 63.100 -0.054 0.000 0.790 84 P CB 1.015 32.675 31.700 -0.068 0.000 0.951 85 T N -3.610 110.976 114.554 0.054 0.000 2.901 85 T HA 0.344 4.695 4.350 0.002 0.000 0.293 85 T C 1.349 176.102 174.700 0.089 0.000 1.084 85 T CA -0.228 61.912 62.100 0.066 0.000 1.008 85 T CB 0.586 69.498 68.868 0.073 0.000 1.170 85 T HN 0.421 nan 8.240 nan 0.000 0.509 86 T N -0.591 114.012 114.554 0.082 0.000 2.760 86 T HA -0.211 4.141 4.350 0.002 0.000 0.269 86 T C 1.291 176.054 174.700 0.105 0.000 1.047 86 T CA 1.858 64.015 62.100 0.094 0.000 1.139 86 T CB -0.849 68.067 68.868 0.079 0.000 0.855 86 T HN 0.759 nan 8.240 nan 0.000 0.471 87 E N 1.404 121.663 120.200 0.097 0.000 2.463 87 E HA -0.043 4.309 4.350 0.002 0.000 0.201 87 E C 1.595 178.274 176.600 0.131 0.000 1.045 87 E CA 0.849 57.304 56.400 0.091 0.000 0.872 87 E CB -0.186 29.558 29.700 0.073 0.000 0.797 87 E HN 0.638 nan 8.360 nan 0.000 0.538 88 D N 0.123 120.635 120.400 0.187 0.000 2.350 88 D HA -0.013 4.629 4.640 0.002 0.000 0.213 88 D C -0.072 176.421 176.300 0.322 0.000 1.031 88 D CA 0.341 54.523 54.000 0.302 0.000 0.861 88 D CB 0.205 41.199 40.800 0.323 0.000 0.926 88 D HN 0.064 nan 8.370 nan 0.000 0.520 89 T N 1.762 116.446 114.554 0.216 0.000 2.793 89 T HA 0.395 4.747 4.350 0.002 0.000 0.289 89 T C 0.281 175.096 174.700 0.191 0.000 0.956 89 T CA -0.019 62.203 62.100 0.203 0.000 1.177 89 T CB 0.918 69.881 68.868 0.159 0.000 0.897 89 T HN 0.157 nan 8.240 nan 0.000 0.533 90 A N 2.763 125.725 122.820 0.237 0.000 2.490 90 A HA 0.698 5.020 4.320 0.002 0.000 0.292 90 A C -0.111 177.582 177.584 0.182 0.000 1.047 90 A CA -0.880 51.230 52.037 0.122 0.000 0.632 90 A CB 0.790 19.734 19.000 -0.093 0.000 1.323 90 A HN 0.759 nan 8.150 nan 0.000 0.448 91 T N -0.014 114.603 114.554 0.106 0.000 2.756 91 T HA 0.657 5.008 4.350 0.002 0.000 0.290 91 T C -0.959 173.817 174.700 0.126 0.000 0.985 91 T CA -0.107 62.068 62.100 0.126 0.000 0.955 91 T CB -0.304 68.578 68.868 0.023 0.000 0.930 91 T HN 0.431 nan 8.240 nan 0.000 0.451 92 Y N 3.497 123.877 120.300 0.132 0.000 2.310 92 Y HA 0.587 5.139 4.550 0.002 0.000 0.326 92 Y C -0.011 176.047 175.900 0.264 0.000 1.151 92 Y CA -0.975 57.329 58.100 0.339 0.000 1.195 92 Y CB 1.043 39.713 38.460 0.349 0.000 1.210 92 Y HN 0.590 nan 8.280 nan 0.000 0.483 93 F N 1.495 121.775 119.950 0.550 0.000 2.563 93 F HA 0.560 5.088 4.527 0.003 0.000 0.316 93 F C -0.456 175.315 175.800 -0.049 0.000 1.076 93 F CA -1.107 57.095 58.000 0.337 0.000 0.921 93 F CB 1.473 40.746 39.000 0.455 0.000 1.209 93 F HN 0.508 nan 8.300 nan 0.000 0.462 94 c N 1.360 119.867 118.600 -0.155 0.000 2.382 94 c HA 0.983 5.555 4.570 0.002 0.000 0.327 94 c C -0.426 173.431 174.090 -0.388 0.000 1.250 94 c CA -0.734 55.175 56.329 -0.700 0.000 1.707 94 c CB 0.194 42.057 42.510 -1.077 0.000 2.272 94 c HN 1.034 nan 8.230 nan 0.000 0.506 95 A N 2.613 125.052 122.820 -0.635 0.000 2.381 95 A HA 0.879 5.201 4.320 0.002 0.000 0.299 95 A C -0.143 177.015 177.584 -0.709 0.000 1.049 95 A CA 0.052 51.619 52.037 -0.783 0.000 0.715 95 A CB 0.900 19.010 19.000 -1.484 0.000 1.222 95 A HN 2.118 nan 8.150 nan 0.000 0.428 96 A N 1.458 124.000 122.820 -0.463 0.000 2.302 96 A HA 0.649 4.970 4.320 0.002 0.000 0.285 96 A C -0.476 176.915 177.584 -0.321 0.000 1.105 96 A CA -0.222 51.577 52.037 -0.397 0.000 0.816 96 A CB 0.565 19.210 19.000 -0.592 0.000 1.067 96 A HN 0.751 nan 8.150 nan 0.000 0.489 97 D N 1.213 121.469 120.400 -0.241 0.000 2.438 97 D HA 0.237 4.879 4.640 0.002 0.000 0.257 97 D C 1.071 177.234 176.300 -0.229 0.000 1.148 97 D CA 0.237 54.145 54.000 -0.154 0.000 0.902 97 D CB 0.566 41.388 40.800 0.035 0.000 1.062 97 D HN 0.458 nan 8.370 nan 0.000 0.518 98 T N -0.470 113.906 114.554 -0.296 0.000 3.227 98 T HA -0.044 4.308 4.350 0.002 0.000 0.257 98 T C 1.133 175.749 174.700 -0.141 0.000 1.162 98 T CA 1.149 63.104 62.100 -0.241 0.000 1.051 98 T CB -0.165 68.621 68.868 -0.137 0.000 0.953 98 T HN 0.322 nan 8.240 nan 0.000 0.535 99 T N -2.779 111.661 114.554 -0.189 0.000 2.966 99 T HA 0.201 4.552 4.350 0.002 0.000 0.254 99 T C 0.155 174.836 174.700 -0.032 0.000 0.961 99 T CA 0.195 62.212 62.100 -0.138 0.000 0.915 99 T CB 0.213 68.898 68.868 -0.305 0.000 1.186 99 T HN 0.262 nan 8.240 nan 0.000 0.505 100 D N 1.976 122.386 120.400 0.016 0.000 2.907 100 D HA -0.107 4.534 4.640 0.002 0.000 0.226 100 D C -0.494 175.881 176.300 0.126 0.000 1.141 100 D CA 0.426 54.558 54.000 0.220 0.000 0.779 100 D CB -1.808 39.185 40.800 0.322 0.000 1.095 100 D HN 0.468 nan 8.370 nan 0.000 0.430 101 N N -0.073 118.624 118.700 -0.006 0.000 2.401 101 N HA 0.346 5.088 4.740 0.002 0.000 0.264 101 N C 1.204 176.775 175.510 0.102 0.000 1.238 101 N CA 0.496 53.592 53.050 0.078 0.000 0.889 101 N CB 0.996 39.614 38.487 0.218 0.000 1.196 101 N HN 0.387 nan 8.380 nan 0.000 0.511 102 G N 1.659 110.442 108.800 -0.028 0.000 2.249 102 G HA2 -0.298 3.664 3.960 0.002 0.000 0.273 102 G HA3 -0.298 3.664 3.960 0.002 0.000 0.273 102 G C -0.399 174.512 174.900 0.018 0.000 1.036 102 G CA 0.895 45.944 45.100 -0.084 0.000 0.824 102 G HN 0.580 nan 8.290 nan 0.000 0.504 103 Y N -2.234 118.056 120.300 -0.017 0.000 2.421 103 Y HA 0.715 5.267 4.550 0.002 0.000 0.339 103 Y C -0.529 175.473 175.900 0.170 0.000 0.996 103 Y CA -3.263 54.797 58.100 -0.067 0.000 1.046 103 Y CB 0.972 39.375 38.460 -0.094 0.000 1.226 103 Y HN 0.003 nan 8.280 nan 0.000 0.445 104 F N 3.543 123.502 119.950 0.015 0.000 2.566 104 F HA 0.216 4.744 4.527 0.002 0.000 0.349 104 F C 1.512 177.286 175.800 -0.044 0.000 1.245 104 F CA -0.696 57.178 58.000 -0.210 0.000 1.169 104 F CB -0.553 38.082 39.000 -0.608 0.000 1.470 104 F HN 0.810 nan 8.300 nan 0.000 0.634 105 T N -0.786 113.855 114.554 0.145 0.000 2.737 105 T HA -0.015 4.337 4.350 0.002 0.000 0.265 105 T C 0.712 175.514 174.700 0.170 0.000 1.038 105 T CA 1.016 63.221 62.100 0.176 0.000 1.144 105 T CB -0.109 68.803 68.868 0.073 0.000 0.866 105 T HN 0.156 nan 8.240 nan 0.000 0.434 106 I N 0.651 121.265 120.570 0.072 0.000 2.465 106 I HA 0.507 4.679 4.170 0.002 0.000 0.291 106 I C -1.118 175.025 176.117 0.043 0.000 1.014 106 I CA -0.935 60.443 61.300 0.131 0.000 1.093 106 I CB 1.904 39.998 38.000 0.156 0.000 1.267 106 I HN 0.275 nan 8.210 nan 0.000 0.431 107 W N 3.683 125.050 121.300 0.112 0.000 2.647 107 W HA 0.745 5.407 4.660 0.002 0.000 0.353 107 W C 0.510 177.111 176.519 0.137 0.000 1.080 107 W CA -0.592 56.828 57.345 0.125 0.000 1.208 107 W CB 1.705 31.248 29.460 0.139 0.000 1.396 107 W HN 0.530 nan 8.180 nan 0.000 0.573 108 G N 1.507 110.577 108.800 0.451 0.000 2.437 108 G HA2 0.399 4.361 3.960 0.002 0.000 0.319 108 G HA3 0.399 4.361 3.960 0.002 0.000 0.319 108 G C -1.759 173.364 174.900 0.371 0.000 1.158 108 G CA -1.205 44.078 45.100 0.306 0.000 0.899 108 G HN 0.298 nan 8.290 nan 0.000 0.502 109 P HA 0.108 nan 4.420 nan 0.000 0.226 109 P C 0.915 178.186 177.300 -0.048 0.000 1.153 109 P CA 1.294 64.484 63.100 0.149 0.000 0.777 109 P CB 0.267 32.018 31.700 0.084 0.000 0.794 110 G N -1.632 107.022 108.800 -0.244 0.000 2.555 110 G HA2 0.061 4.023 3.960 0.002 0.000 0.686 110 G HA3 0.061 4.023 3.960 0.002 0.000 0.686 110 G C -1.326 173.439 174.900 -0.225 0.000 1.275 110 G CA -0.413 44.294 45.100 -0.655 0.000 0.871 110 G HN 0.287 nan 8.290 nan 0.000 0.603 111 T N -0.321 114.149 114.554 -0.141 0.000 3.172 111 T HA 0.505 4.856 4.350 0.002 0.000 0.320 111 T C -0.972 173.762 174.700 0.057 0.000 1.085 111 T CA -0.242 61.857 62.100 -0.001 0.000 1.052 111 T CB 1.093 69.991 68.868 0.051 0.000 1.107 111 T HN 1.692 nan 8.240 nan 0.000 0.458 112 L N 7.009 128.255 121.223 0.038 0.000 2.278 112 L HA 0.680 5.022 4.340 0.002 0.000 0.287 112 L C -0.634 176.280 176.870 0.074 0.000 1.072 112 L CA 0.006 54.889 54.840 0.072 0.000 0.819 112 L CB 0.565 42.640 42.059 0.027 0.000 1.176 112 L HN 0.445 nan 8.230 nan 0.000 0.435 113 V N 4.483 124.490 119.914 0.155 0.000 2.509 113 V HA 0.487 4.608 4.120 0.002 0.000 0.284 113 V C 0.222 176.377 176.094 0.103 0.000 1.047 113 V CA -0.323 62.037 62.300 0.100 0.000 0.952 113 V CB 1.506 33.386 31.823 0.095 0.000 0.988 113 V HN 0.874 nan 8.190 nan 0.000 0.469 114 T N 4.072 118.652 114.554 0.043 0.000 2.864 114 T HA 0.447 4.798 4.350 0.002 0.000 0.299 114 T C -0.509 174.235 174.700 0.073 0.000 1.011 114 T CA -0.398 61.729 62.100 0.044 0.000 0.975 114 T CB 1.357 70.187 68.868 -0.064 0.000 0.962 114 T HN 0.302 nan 8.240 nan 0.000 0.448 115 V N 3.138 123.120 119.914 0.114 0.000 2.311 115 V HA 0.733 4.855 4.120 0.002 0.000 0.275 115 V C 0.130 176.312 176.094 0.147 0.000 1.022 115 V CA -0.354 62.011 62.300 0.110 0.000 0.830 115 V CB 0.930 32.809 31.823 0.093 0.000 1.012 115 V HN 0.914 nan 8.190 nan 0.000 0.452 116 S N 2.502 118.305 115.700 0.171 0.000 2.537 116 S HA 0.376 4.848 4.470 0.002 0.000 0.270 116 S C 0.867 175.554 174.600 0.145 0.000 1.142 116 S CA 0.055 58.374 58.200 0.199 0.000 0.870 116 S CB 2.194 65.628 63.200 0.390 0.000 1.112 116 S HN 0.794 nan 8.310 nan 0.000 0.466 117 S N 1.918 117.667 115.700 0.083 0.000 2.522 117 S HA 0.294 4.766 4.470 0.002 0.000 0.227 117 S C 0.899 175.512 174.600 0.022 0.000 0.986 117 S CA 0.268 58.495 58.200 0.044 0.000 0.929 117 S CB -0.326 62.886 63.200 0.020 0.000 0.769 117 S HN 0.994 nan 8.310 nan 0.000 0.529 118 A N 1.693 124.510 122.820 -0.006 0.000 2.351 118 A HA 0.632 4.954 4.320 0.002 0.000 0.257 118 A C 0.403 178.014 177.584 0.046 0.000 1.087 118 A CA -0.464 51.493 52.037 -0.133 0.000 0.798 118 A CB 0.364 19.020 19.000 -0.574 0.000 1.033 118 A HN 0.300 nan 8.150 nan 0.000 0.488 119 S N -0.127 115.588 115.700 0.025 0.000 2.617 119 S HA 0.492 4.963 4.470 0.002 0.000 0.283 119 S C 0.528 175.302 174.600 0.289 0.000 1.189 119 S CA -0.158 58.130 58.200 0.146 0.000 1.036 119 S CB 1.322 64.568 63.200 0.077 0.000 1.014 119 S HN 0.987 nan 8.310 nan 0.000 0.522 120 T N 1.332 116.079 114.554 0.322 0.000 2.916 120 T HA 0.285 4.637 4.350 0.002 0.000 0.303 120 T C -0.472 174.394 174.700 0.276 0.000 1.025 120 T CA -0.099 62.219 62.100 0.364 0.000 1.142 120 T CB -0.036 68.941 68.868 0.182 0.000 0.947 120 T HN 0.556 nan 8.240 nan 0.000 0.544 121 K N 3.344 123.958 120.400 0.357 0.000 2.427 121 K HA 0.671 4.992 4.320 0.002 0.000 0.252 121 K C 0.096 176.911 176.600 0.358 0.000 0.931 121 K CA -0.524 55.931 56.287 0.279 0.000 0.793 121 K CB 1.570 34.210 32.500 0.233 0.000 1.211 121 K HN 0.774 nan 8.250 nan 0.000 0.426 122 G N 3.503 112.459 108.800 0.260 0.000 2.539 122 G HA2 0.399 4.360 3.960 0.002 0.000 0.258 122 G HA3 0.399 4.360 3.960 0.002 0.000 0.258 122 G C -2.350 172.706 174.900 0.260 0.000 1.202 122 G CA -1.310 43.967 45.100 0.295 0.000 0.851 122 G HN 0.585 nan 8.290 nan 0.000 0.556 123 P HA 0.300 nan 4.420 nan 0.000 0.276 123 P C -0.667 176.626 177.300 -0.011 0.000 1.252 123 P CA -0.503 62.651 63.100 0.090 0.000 0.802 123 P CB 1.410 33.053 31.700 -0.094 0.000 1.035 124 S N -0.071 115.575 115.700 -0.089 0.000 2.498 124 S HA 0.398 4.870 4.470 0.002 0.000 0.317 124 S C -0.356 173.839 174.600 -0.676 0.000 1.090 124 S CA -0.614 57.383 58.200 -0.339 0.000 1.089 124 S CB 0.815 63.889 63.200 -0.211 0.000 0.997 124 S HN 0.166 nan 8.310 nan 0.000 0.470 125 V N 4.800 124.306 119.914 -0.680 0.000 2.313 125 V HA 0.486 4.608 4.120 0.002 0.000 0.278 125 V C -1.070 174.683 176.094 -0.569 0.000 1.017 125 V CA -0.542 61.434 62.300 -0.539 0.000 0.823 125 V CB -0.188 31.482 31.823 -0.255 0.000 1.010 125 V HN 0.725 nan 8.190 nan 0.000 0.443 126 F N 6.582 126.555 119.950 0.038 0.000 2.450 126 F HA 0.703 5.231 4.527 0.002 0.000 0.332 126 F C -1.929 173.904 175.800 0.055 0.000 1.093 126 F CA -3.082 54.943 58.000 0.042 0.000 1.003 126 F CB 1.245 40.271 39.000 0.042 0.000 1.151 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 P HA 0.374 nan 4.420 nan 0.000 0.279 127 P C -1.093 176.313 177.300 0.176 0.000 1.276 127 P CA -0.464 62.745 63.100 0.183 0.000 0.801 127 P CB 1.374 33.166 31.700 0.153 0.000 1.127 128 L N 0.416 121.740 121.223 0.168 0.000 2.318 128 L HA 0.461 4.803 4.340 0.002 0.000 0.277 128 L C 0.506 177.433 176.870 0.094 0.000 1.008 128 L CA -1.126 53.786 54.840 0.120 0.000 0.846 128 L CB 1.199 43.323 42.059 0.109 0.000 1.220 128 L HN 0.358 nan 8.230 nan 0.000 0.423 129 A N 5.940 128.803 122.820 0.072 0.000 2.507 129 A HA 0.244 4.565 4.320 0.002 0.000 0.281 129 A C -1.567 176.040 177.584 0.039 0.000 1.154 129 A CA -0.609 51.462 52.037 0.056 0.000 0.828 129 A CB -0.645 18.382 19.000 0.044 0.000 1.069 129 A HN 0.535 nan 8.150 nan 0.000 0.522 130 P HA 0.054 nan 4.420 nan 0.000 0.199 130 P C 1.092 178.406 177.300 0.023 0.000 1.059 130 P CA 0.879 63.994 63.100 0.026 0.000 0.723 130 P CB -0.056 31.662 31.700 0.030 0.000 0.680 131 S N -0.936 114.782 115.700 0.030 0.000 4.151 131 S HA -0.308 4.163 4.470 0.002 0.000 0.603 131 S C 1.525 176.135 174.600 0.016 0.000 1.878 131 S CA 1.961 60.177 58.200 0.026 0.000 4.246 131 S CB -2.132 61.084 63.200 0.026 0.000 0.211 131 S HN 0.627 nan 8.310 nan 0.000 0.469 132 A N 0.284 123.111 122.820 0.012 0.000 2.197 132 A HA 0.396 4.717 4.320 0.002 0.000 0.210 132 A C 1.594 179.180 177.584 0.003 0.000 1.180 132 A CA 0.994 53.035 52.037 0.007 0.000 0.846 132 A CB -0.144 18.860 19.000 0.007 0.000 0.884 132 A HN 0.600 nan 8.150 nan 0.000 0.487 133 K N 0.195 120.596 120.400 0.003 0.000 2.458 133 K HA 0.184 4.506 4.320 0.002 0.000 0.194 133 K C 0.092 176.688 176.600 -0.006 0.000 1.024 133 K CA 0.436 56.722 56.287 -0.001 0.000 1.108 133 K CB 0.222 32.722 32.500 0.000 0.000 0.846 133 K HN 0.280 nan 8.250 nan 0.000 0.518 134 S N 0.434 116.130 115.700 -0.007 0.000 3.082 134 S HA 0.014 4.485 4.470 0.002 0.000 0.253 134 S C -0.330 174.260 174.600 -0.017 0.000 0.961 134 S CA -0.545 57.647 58.200 -0.015 0.000 1.129 134 S CB 0.961 64.150 63.200 -0.018 0.000 1.083 134 S HN 0.261 nan 8.310 nan 0.000 0.605 135 T N -0.100 114.447 114.554 -0.011 0.000 2.728 135 T HA 0.397 4.749 4.350 0.002 0.000 0.296 135 T C 0.601 175.293 174.700 -0.012 0.000 0.940 135 T CA -0.404 61.691 62.100 -0.010 0.000 1.013 135 T CB 1.557 70.424 68.868 -0.003 0.000 0.912 135 T HN -0.022 nan 8.240 nan 0.000 0.484 136 S N 2.142 117.832 115.700 -0.016 0.000 2.572 136 S HA 0.449 4.920 4.470 0.002 0.000 0.228 136 S C 1.827 176.420 174.600 -0.012 0.000 0.963 136 S CA 0.411 58.601 58.200 -0.016 0.000 0.939 136 S CB -1.026 62.160 63.200 -0.023 0.000 0.804 136 S HN 1.358 nan 8.310 nan 0.000 0.480 137 G N 0.637 109.432 108.800 -0.008 0.000 2.812 137 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 137 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 137 G C 0.876 175.774 174.900 -0.004 0.000 1.275 137 G CA 0.019 45.116 45.100 -0.005 0.000 0.769 137 G HN 1.012 nan 8.290 nan 0.000 0.527 138 G N 0.122 108.918 108.800 -0.008 0.000 3.274 138 G HA2 0.558 4.520 3.960 0.002 0.000 0.250 138 G HA3 0.558 4.520 3.960 0.002 0.000 0.250 138 G C 0.336 175.228 174.900 -0.014 0.000 1.024 138 G CA 1.600 46.696 45.100 -0.007 0.000 0.840 138 G HN 1.707 nan 8.290 nan 0.000 0.522 139 T N -2.263 112.278 114.554 -0.021 0.000 2.956 139 T HA 0.757 5.108 4.350 0.002 0.000 0.312 139 T C -0.987 173.688 174.700 -0.042 0.000 1.151 139 T CA -0.377 61.700 62.100 -0.037 0.000 1.024 139 T CB 2.376 71.217 68.868 -0.046 0.000 1.140 139 T HN 0.830 nan 8.240 nan 0.000 0.473 140 A N 1.193 123.978 122.820 -0.058 0.000 2.520 140 A HA 0.945 5.267 4.320 0.002 0.000 0.298 140 A C -0.637 176.884 177.584 -0.103 0.000 1.051 140 A CA -0.754 51.247 52.037 -0.061 0.000 0.690 140 A CB 1.440 20.420 19.000 -0.032 0.000 1.281 140 A HN 1.687 nan 8.150 nan 0.000 0.402 141 A N 1.602 124.362 122.820 -0.100 0.000 2.318 141 A HA 0.787 5.109 4.320 0.002 0.000 0.324 141 A C -0.541 176.979 177.584 -0.107 0.000 1.170 141 A CA -0.458 51.496 52.037 -0.137 0.000 0.810 141 A CB 0.368 19.291 19.000 -0.128 0.000 1.198 141 A HN 1.931 nan 8.150 nan 0.000 0.484 142 L N 0.642 121.773 121.223 -0.154 0.000 2.381 142 L HA 1.042 5.383 4.340 0.002 0.000 0.268 142 L C 0.091 176.905 176.870 -0.093 0.000 0.997 142 L CA -0.468 54.328 54.840 -0.073 0.000 0.818 142 L CB 1.975 44.018 42.059 -0.027 0.000 1.310 142 L HN 0.743 nan 8.230 nan 0.000 0.416 143 G N -0.205 108.654 108.800 0.099 0.000 3.176 143 G HA2 0.617 4.578 3.960 0.002 0.000 0.272 143 G HA3 0.617 4.578 3.960 0.002 0.000 0.272 143 G C -1.708 173.472 174.900 0.467 0.000 1.349 143 G CA -0.718 44.533 45.100 0.252 0.000 0.953 143 G HN 0.728 nan 8.290 nan 0.000 0.559 144 c N 0.287 119.142 118.600 0.426 0.000 2.919 144 c HA 0.466 5.038 4.570 0.002 0.000 0.337 144 c C -0.366 173.838 174.090 0.191 0.000 1.039 144 c CA -0.789 55.701 56.329 0.268 0.000 1.373 144 c CB -0.521 42.078 42.510 0.149 0.000 1.843 144 c HN 0.747 nan 8.230 nan 0.000 0.493 145 L N 5.267 126.599 121.223 0.182 0.000 2.416 145 L HA 0.487 4.829 4.340 0.002 0.000 0.272 145 L C 0.068 177.009 176.870 0.119 0.000 1.161 145 L CA 0.755 55.708 54.840 0.188 0.000 0.845 145 L CB 1.070 43.291 42.059 0.270 0.000 1.119 145 L HN 0.454 nan 8.230 nan 0.000 0.464 146 V N 5.708 125.693 119.914 0.118 0.000 2.699 146 V HA 0.252 4.373 4.120 0.002 0.000 0.311 146 V C 0.640 176.843 176.094 0.183 0.000 1.160 146 V CA -0.624 61.708 62.300 0.054 0.000 1.313 146 V CB -0.320 31.505 31.823 0.004 0.000 1.553 146 V HN 0.735 nan 8.190 nan 0.000 0.630 147 K N 1.443 121.966 120.400 0.205 0.000 2.380 147 K HA 0.062 4.384 4.320 0.002 0.000 0.267 147 K C -0.063 176.691 176.600 0.257 0.000 0.990 147 K CA 0.168 56.624 56.287 0.280 0.000 0.946 147 K CB 0.263 33.019 32.500 0.427 0.000 0.937 147 K HN 0.525 nan 8.250 nan 0.000 0.491 148 D N 1.452 121.983 120.400 0.219 0.000 3.845 148 D HA -0.249 4.392 4.640 0.002 0.000 0.227 148 D C -0.933 175.516 176.300 0.248 0.000 1.092 148 D CA 1.340 55.447 54.000 0.177 0.000 1.148 148 D CB -1.002 39.896 40.800 0.164 0.000 0.803 148 D HN 0.514 nan 8.370 nan 0.000 0.395 149 Y N -0.273 120.112 120.300 0.142 0.000 2.638 149 Y HA 0.780 5.331 4.550 0.002 0.000 0.335 149 Y C -1.806 174.262 175.900 0.281 0.000 1.155 149 Y CA -1.602 56.573 58.100 0.124 0.000 1.046 149 Y CB 1.580 39.976 38.460 -0.107 0.000 1.303 149 Y HN 0.081 nan 8.280 nan 0.000 0.460 150 F N 3.109 123.208 119.950 0.248 0.000 2.690 150 F HA 0.668 5.197 4.527 0.002 0.000 0.311 150 F C -3.005 173.008 175.800 0.355 0.000 1.111 150 F CA -1.846 56.265 58.000 0.184 0.000 1.003 150 F CB 2.259 41.348 39.000 0.148 0.000 1.283 150 F HN 0.460 nan 8.300 nan 0.000 0.442 151 P HA 0.234 nan 4.420 nan 0.000 0.332 151 P C -0.889 176.172 177.300 -0.398 0.000 1.298 151 P CA -0.113 62.418 63.100 -0.950 0.000 0.755 151 P CB 0.915 32.010 31.700 -1.008 0.000 1.465 152 E N -0.007 119.870 120.200 -0.538 0.000 2.373 152 E HA 0.261 4.613 4.350 0.002 0.000 0.263 152 E C -1.832 174.705 176.600 -0.105 0.000 1.073 152 E CA -1.156 55.048 56.400 -0.327 0.000 0.894 152 E CB 0.175 29.640 29.700 -0.392 0.000 1.008 152 E HN 0.352 nan 8.360 nan 0.000 0.420 153 P HA 0.444 nan 4.420 nan 0.000 0.346 153 P C -0.976 176.259 177.300 -0.108 0.000 1.263 153 P CA -0.594 62.485 63.100 -0.035 0.000 0.777 153 P CB 1.077 32.766 31.700 -0.018 0.000 1.541 154 V N -0.808 119.008 119.914 -0.163 0.000 2.852 154 V HA 0.347 4.469 4.120 0.002 0.000 0.300 154 V C -0.776 175.242 176.094 -0.127 0.000 1.205 154 V CA -0.450 61.685 62.300 -0.274 0.000 0.940 154 V CB 1.950 33.390 31.823 -0.639 0.000 1.047 154 V HN 0.795 nan 8.190 nan 0.000 0.429 155 T N 1.349 115.847 114.554 -0.093 0.000 3.250 155 T HA 0.585 4.936 4.350 0.002 0.000 0.391 155 T C -0.438 174.229 174.700 -0.055 0.000 1.502 155 T CA -0.512 61.558 62.100 -0.050 0.000 1.320 155 T CB 0.599 69.451 68.868 -0.028 0.000 1.102 155 T HN 0.339 nan 8.240 nan 0.000 0.610 156 V N 3.325 123.211 119.914 -0.046 0.000 2.715 156 V HA 0.617 4.739 4.120 0.002 0.000 0.299 156 V C 0.824 176.908 176.094 -0.016 0.000 1.054 156 V CA -0.280 61.978 62.300 -0.069 0.000 1.077 156 V CB 0.744 32.546 31.823 -0.036 0.000 0.972 156 V HN 1.089 nan 8.190 nan 0.000 0.484 157 S N 2.737 118.385 115.700 -0.086 0.000 2.697 157 S HA 0.781 5.253 4.470 0.002 0.000 0.289 157 S C -1.796 172.741 174.600 -0.105 0.000 1.149 157 S CA -0.899 57.315 58.200 0.022 0.000 0.850 157 S CB 1.685 64.897 63.200 0.022 0.000 1.151 157 S HN 0.505 nan 8.310 nan 0.000 0.491 158 W N 0.816 122.138 121.300 0.037 0.000 2.656 158 W HA 0.559 5.220 4.660 0.002 0.000 0.327 158 W C -0.331 176.231 176.519 0.071 0.000 1.041 158 W CA -0.269 57.110 57.345 0.057 0.000 1.229 158 W CB 0.800 30.292 29.460 0.052 0.000 1.397 158 W HN 0.861 nan 8.180 nan 0.000 0.479 159 N N 1.818 120.654 118.700 0.226 0.000 2.725 159 N HA -0.233 4.508 4.740 0.002 0.000 0.251 159 N C -0.014 175.553 175.510 0.096 0.000 1.031 159 N CA 1.565 54.714 53.050 0.164 0.000 0.720 159 N CB -1.686 36.941 38.487 0.232 0.000 0.930 159 N HN 0.501 nan 8.380 nan 0.000 0.543 160 S N -2.421 113.307 115.700 0.046 0.000 3.706 160 S HA -0.097 4.375 4.470 0.002 0.000 0.363 160 S C 1.351 175.979 174.600 0.045 0.000 0.999 160 S CA 1.654 59.869 58.200 0.025 0.000 1.143 160 S CB -1.673 61.536 63.200 0.015 0.000 0.902 160 S HN 1.679 nan 8.310 nan 0.000 0.476 161 G N -0.370 108.472 108.800 0.070 0.000 2.166 161 G HA2 -0.194 3.768 3.960 0.002 0.000 0.260 161 G HA3 -0.194 3.768 3.960 0.002 0.000 0.260 161 G C 0.868 175.819 174.900 0.085 0.000 0.986 161 G CA 0.969 46.117 45.100 0.080 0.000 0.683 161 G HN 1.744 nan 8.290 nan 0.000 0.527 162 A N -1.073 121.805 122.820 0.097 0.000 1.975 162 A HA 0.547 4.868 4.320 0.002 0.000 0.215 162 A C 1.294 178.945 177.584 0.112 0.000 1.170 162 A CA 1.473 53.565 52.037 0.091 0.000 0.656 162 A CB 0.114 19.166 19.000 0.087 0.000 0.821 162 A HN 1.286 nan 8.150 nan 0.000 0.449 163 L N 1.783 123.101 121.223 0.159 0.000 2.282 163 L HA 0.380 4.722 4.340 0.002 0.000 0.287 163 L C 0.971 177.919 176.870 0.130 0.000 1.075 163 L CA 0.826 55.762 54.840 0.161 0.000 0.839 163 L CB 0.609 42.816 42.059 0.246 0.000 1.219 163 L HN 0.374 nan 8.230 nan 0.000 0.434 164 T N -0.666 113.933 114.554 0.074 0.000 3.205 164 T HA 0.169 4.520 4.350 0.002 0.000 0.238 164 T C 0.798 175.510 174.700 0.020 0.000 0.974 164 T CA 0.124 62.256 62.100 0.052 0.000 1.246 164 T CB -0.371 68.524 68.868 0.044 0.000 1.007 164 T HN 0.423 nan 8.240 nan 0.000 0.414 165 S N 1.525 117.231 115.700 0.010 0.000 2.596 165 S HA 0.409 4.881 4.470 0.002 0.000 0.298 165 S C 1.503 176.090 174.600 -0.021 0.000 1.255 165 S CA 0.669 58.868 58.200 -0.001 0.000 1.083 165 S CB -0.309 62.890 63.200 -0.002 0.000 0.837 165 S HN 1.189 nan 8.310 nan 0.000 0.499 166 G N 2.180 110.987 108.800 0.012 0.000 2.159 166 G HA2 -0.242 3.719 3.960 0.002 0.000 0.256 166 G HA3 -0.242 3.719 3.960 0.002 0.000 0.256 166 G C 0.097 175.021 174.900 0.040 0.000 0.977 166 G CA -0.044 45.066 45.100 0.016 0.000 0.652 166 G HN 0.730 nan 8.290 nan 0.000 0.531 167 V N 1.688 121.623 119.914 0.036 0.000 2.488 167 V HA 0.369 4.490 4.120 0.002 0.000 0.277 167 V C 0.471 176.661 176.094 0.159 0.000 1.046 167 V CA -0.166 62.133 62.300 -0.002 0.000 0.986 167 V CB 1.034 32.856 31.823 -0.003 0.000 0.989 167 V HN 0.388 nan 8.190 nan 0.000 0.475 168 H N 2.607 121.628 119.070 -0.081 0.000 2.675 168 H HA 0.238 4.796 4.556 0.002 0.000 0.258 168 H C -0.296 175.014 175.328 -0.029 0.000 1.271 168 H CA -0.596 55.388 56.048 -0.107 0.000 1.462 168 H CB 1.175 30.845 29.762 -0.153 0.000 1.467 168 H HN 0.587 nan 8.280 nan 0.000 0.501 169 T N 3.709 118.304 114.554 0.068 0.000 2.779 169 T HA 0.084 4.435 4.350 0.002 0.000 0.296 169 T C 0.349 175.075 174.700 0.043 0.000 0.938 169 T CA -0.059 62.132 62.100 0.152 0.000 1.119 169 T CB 0.068 69.026 68.868 0.151 0.000 0.891 169 T HN 0.206 nan 8.240 nan 0.000 0.526 170 F N 4.111 124.135 119.950 0.123 0.000 2.389 170 F HA 0.336 4.865 4.527 0.002 0.000 0.337 170 F C -1.534 174.330 175.800 0.106 0.000 1.112 170 F CA -2.217 55.848 58.000 0.108 0.000 1.192 170 F CB 0.344 39.411 39.000 0.111 0.000 1.185 170 F HN 0.375 nan 8.300 nan 0.000 0.552 171 P HA 0.133 nan 4.420 nan 0.000 0.268 171 P C -0.970 176.478 177.300 0.248 0.000 1.205 171 P CA -0.281 62.938 63.100 0.200 0.000 0.771 171 P CB 0.471 32.264 31.700 0.154 0.000 0.858 172 A N 2.558 125.531 122.820 0.254 0.000 2.425 172 A HA 0.439 4.761 4.320 0.002 0.000 0.242 172 A C -0.320 177.406 177.584 0.237 0.000 1.077 172 A CA -0.029 52.197 52.037 0.314 0.000 0.781 172 A CB 0.028 19.295 19.000 0.445 0.000 1.020 172 A HN 0.381 nan 8.150 nan 0.000 0.494 173 V N 2.131 122.137 119.914 0.153 0.000 2.569 173 V HA 0.358 4.480 4.120 0.002 0.000 0.301 173 V C -0.227 175.755 176.094 -0.186 0.000 1.044 173 V CA -0.530 61.770 62.300 0.000 0.000 0.874 173 V CB 1.090 32.925 31.823 0.020 0.000 1.002 173 V HN 0.887 nan 8.190 nan 0.000 0.424 174 L N 4.246 125.232 121.223 -0.394 0.000 2.453 174 L HA 0.344 4.685 4.340 0.002 0.000 0.272 174 L C 0.402 177.121 176.870 -0.253 0.000 1.182 174 L CA 0.752 55.266 54.840 -0.543 0.000 0.858 174 L CB 0.782 42.506 42.059 -0.558 0.000 1.120 174 L HN 0.762 nan 8.230 nan 0.000 0.474 175 Q N 2.148 121.826 119.800 -0.205 0.000 2.195 175 Q HA 0.297 4.638 4.340 0.002 0.000 0.250 175 Q C 0.951 176.890 176.000 -0.102 0.000 0.988 175 Q CA -0.626 55.109 55.803 -0.114 0.000 0.911 175 Q CB 1.574 30.267 28.738 -0.075 0.000 1.258 175 Q HN 0.718 nan 8.270 nan 0.000 0.475 176 S N 0.193 115.851 115.700 -0.070 0.000 2.469 176 S HA -0.155 4.317 4.470 0.002 0.000 0.238 176 S C 1.779 176.343 174.600 -0.061 0.000 0.998 176 S CA 1.334 59.498 58.200 -0.059 0.000 0.957 176 S CB -0.191 62.984 63.200 -0.042 0.000 0.764 176 S HN 0.721 nan 8.310 nan 0.000 0.514 177 S N 0.429 116.091 115.700 -0.062 0.000 2.383 177 S HA 0.190 4.662 4.470 0.002 0.000 0.227 177 S C 1.761 176.307 174.600 -0.090 0.000 1.026 177 S CA 1.147 59.311 58.200 -0.061 0.000 0.981 177 S CB -0.381 62.792 63.200 -0.045 0.000 0.818 177 S HN 0.711 nan 8.310 nan 0.000 0.472 178 G N 0.535 109.267 108.800 -0.113 0.000 2.316 178 G HA2 -0.136 3.826 3.960 0.002 0.000 0.203 178 G HA3 -0.136 3.826 3.960 0.002 0.000 0.203 178 G C -0.052 174.758 174.900 -0.150 0.000 0.999 178 G CA -0.122 44.887 45.100 -0.152 0.000 0.649 178 G HN 0.462 nan 8.290 nan 0.000 0.489 179 L N 1.188 122.349 121.223 -0.103 0.000 2.397 179 L HA 0.521 4.862 4.340 0.002 0.000 0.271 179 L C 0.784 177.595 176.870 -0.099 0.000 1.148 179 L CA -0.941 53.882 54.840 -0.028 0.000 0.825 179 L CB 0.504 42.567 42.059 0.007 0.000 1.117 179 L HN 0.194 nan 8.230 nan 0.000 0.456 180 Y N 1.037 121.163 120.300 -0.290 0.000 2.300 180 Y HA 0.292 4.844 4.550 0.002 0.000 0.328 180 Y C 0.612 176.250 175.900 -0.437 0.000 1.270 180 Y CA 0.331 58.144 58.100 -0.480 0.000 1.352 180 Y CB 1.648 39.525 38.460 -0.971 0.000 1.286 180 Y HN 0.504 nan 8.280 nan 0.000 0.536 181 S N 2.846 118.552 115.700 0.011 0.000 2.562 181 S HA 0.643 5.115 4.470 0.002 0.000 0.274 181 S C -1.648 173.112 174.600 0.265 0.000 1.160 181 S CA -0.757 57.563 58.200 0.201 0.000 0.933 181 S CB 0.318 63.596 63.200 0.130 0.000 1.100 181 S HN 0.652 nan 8.310 nan 0.000 0.468 182 L N 2.038 123.461 121.223 0.334 0.000 2.250 182 L HA 1.069 5.411 4.340 0.002 0.000 0.252 182 L C -1.097 175.900 176.870 0.211 0.000 1.054 182 L CA -0.624 54.378 54.840 0.270 0.000 0.856 182 L CB 2.047 44.288 42.059 0.302 0.000 1.443 182 L HN 0.606 nan 8.230 nan 0.000 0.427 183 S N -0.522 115.310 115.700 0.220 0.000 2.614 183 S HA 0.479 4.950 4.470 0.002 0.000 0.259 183 S C -0.792 173.998 174.600 0.317 0.000 1.118 183 S CA -0.509 57.810 58.200 0.199 0.000 1.065 183 S CB 0.694 63.945 63.200 0.085 0.000 1.121 183 S HN 0.885 nan 8.310 nan 0.000 0.458 184 S N 2.224 118.137 115.700 0.355 0.000 2.586 184 S HA 0.817 5.289 4.470 0.002 0.000 0.274 184 S C 0.146 175.032 174.600 0.477 0.000 1.281 184 S CA -0.310 58.171 58.200 0.469 0.000 1.035 184 S CB 0.484 64.004 63.200 0.532 0.000 0.962 184 S HN 1.433 nan 8.310 nan 0.000 0.512 185 V N 1.901 121.991 119.914 0.293 0.000 3.160 185 V HA 0.991 5.113 4.120 0.002 0.000 0.310 185 V C -0.687 175.186 176.094 -0.369 0.000 1.181 185 V CA -0.759 61.529 62.300 -0.019 0.000 1.047 185 V CB 1.433 33.293 31.823 0.062 0.000 1.068 185 V HN 0.770 nan 8.190 nan 0.000 0.441 186 V N 1.004 120.580 119.914 -0.564 0.000 3.048 186 V HA 0.759 4.881 4.120 0.002 0.000 0.303 186 V C -0.307 175.529 176.094 -0.430 0.000 1.214 186 V CA 0.512 62.459 62.300 -0.587 0.000 0.984 186 V CB 2.644 33.895 31.823 -0.954 0.000 1.054 186 V HN 1.588 nan 8.190 nan 0.000 0.430 187 T N 3.047 117.408 114.554 -0.321 0.000 2.767 187 T HA 0.807 5.159 4.350 0.002 0.000 0.288 187 T C -0.778 173.777 174.700 -0.241 0.000 0.963 187 T CA -0.541 61.412 62.100 -0.244 0.000 1.019 187 T CB 1.232 69.989 68.868 -0.185 0.000 0.923 187 T HN 0.730 nan 8.240 nan 0.000 0.468 188 V N 5.155 124.935 119.914 -0.223 0.000 2.709 188 V HA 0.470 4.591 4.120 0.002 0.000 0.308 188 V C -2.478 173.568 176.094 -0.079 0.000 1.062 188 V CA -2.507 59.680 62.300 -0.188 0.000 0.901 188 V CB 2.191 33.812 31.823 -0.336 0.000 1.003 188 V HN 0.760 nan 8.190 nan 0.000 0.425 189 P HA 0.036 nan 4.420 nan 0.000 0.262 189 P C 1.014 178.322 177.300 0.014 0.000 1.199 189 P CA 0.290 63.387 63.100 -0.005 0.000 0.763 189 P CB 0.561 32.268 31.700 0.012 0.000 0.790 190 S N 2.156 117.859 115.700 0.005 0.000 2.441 190 S HA -0.239 4.232 4.470 0.002 0.000 0.242 190 S C 1.771 176.390 174.600 0.030 0.000 1.018 190 S CA 1.769 59.978 58.200 0.015 0.000 0.988 190 S CB -1.329 61.874 63.200 0.005 0.000 0.778 190 S HN 0.528 nan 8.310 nan 0.000 0.498 191 S N 2.712 118.430 115.700 0.030 0.000 2.353 191 S HA -0.122 4.349 4.470 0.002 0.000 0.222 191 S C 1.808 176.435 174.600 0.046 0.000 1.035 191 S CA 1.159 59.378 58.200 0.032 0.000 1.025 191 S CB -1.282 61.934 63.200 0.026 0.000 0.902 191 S HN 0.906 nan 8.310 nan 0.000 0.440 192 S N 0.946 116.687 115.700 0.068 0.000 2.768 192 S HA 0.361 4.832 4.470 0.002 0.000 0.246 192 S C 1.022 175.699 174.600 0.129 0.000 1.006 192 S CA -0.396 57.856 58.200 0.086 0.000 1.075 192 S CB -0.632 62.630 63.200 0.104 0.000 0.786 192 S HN 0.415 nan 8.310 nan 0.000 0.468 193 L N 0.404 121.693 121.223 0.111 0.000 2.456 193 L HA 0.143 4.484 4.340 0.002 0.000 0.224 193 L C 2.143 179.067 176.870 0.090 0.000 1.148 193 L CA 1.202 56.121 54.840 0.131 0.000 0.825 193 L CB -0.191 41.921 42.059 0.089 0.000 0.937 193 L HN 0.663 nan 8.230 nan 0.000 0.450 194 G N -2.456 106.371 108.800 0.046 0.000 2.759 194 G HA2 -0.114 3.848 3.960 0.002 0.000 0.197 194 G HA3 -0.114 3.848 3.960 0.002 0.000 0.197 194 G C 1.485 176.374 174.900 -0.018 0.000 1.067 194 G CA 0.681 45.789 45.100 0.015 0.000 0.742 194 G HN 0.282 nan 8.290 nan 0.000 0.651 195 T N -1.380 113.166 114.554 -0.013 0.000 2.759 195 T HA -0.030 4.321 4.350 0.002 0.000 0.269 195 T C 1.062 175.719 174.700 -0.073 0.000 1.042 195 T CA 1.211 63.295 62.100 -0.027 0.000 1.140 195 T CB -0.011 68.854 68.868 -0.005 0.000 0.864 195 T HN 0.126 nan 8.240 nan 0.000 0.455 196 Q N 2.294 122.010 119.800 -0.140 0.000 2.330 196 Q HA 0.355 4.697 4.340 0.002 0.000 0.269 196 Q C -0.927 174.723 176.000 -0.583 0.000 1.022 196 Q CA -0.300 55.314 55.803 -0.315 0.000 0.796 196 Q CB 2.090 30.645 28.738 -0.304 0.000 1.271 196 Q HN 0.626 nan 8.270 nan 0.000 0.450 197 T N 0.941 115.223 114.554 -0.454 0.000 2.856 197 T HA 0.496 4.848 4.350 0.002 0.000 0.292 197 T C -0.349 174.083 174.700 -0.446 0.000 0.980 197 T CA -0.288 61.603 62.100 -0.349 0.000 1.091 197 T CB 0.340 69.127 68.868 -0.135 0.000 0.936 197 T HN 0.262 nan 8.240 nan 0.000 0.503 198 Y N 2.357 122.734 120.300 0.128 0.000 2.345 198 Y HA 0.546 5.098 4.550 0.003 0.000 0.331 198 Y C -0.145 175.886 175.900 0.219 0.000 0.959 198 Y CA -1.907 56.328 58.100 0.224 0.000 1.204 198 Y CB 0.623 39.251 38.460 0.280 0.000 1.135 198 Y HN 0.604 nan 8.280 nan 0.000 0.477 199 I N 2.380 123.124 120.570 0.289 0.000 2.406 199 I HA 0.490 4.661 4.170 0.002 0.000 0.290 199 I C -0.255 175.688 176.117 -0.290 0.000 0.999 199 I CA -1.152 60.155 61.300 0.012 0.000 1.124 199 I CB 1.178 39.168 38.000 -0.018 0.000 1.289 199 I HN 0.590 nan 8.210 nan 0.000 0.441 200 c N 3.014 121.187 118.600 -0.711 0.000 2.325 200 c HA 0.567 5.139 4.570 0.002 0.000 0.347 200 c C 0.030 173.780 174.090 -0.567 0.000 1.263 200 c CA -0.670 54.938 56.329 -1.200 0.000 1.806 200 c CB -0.967 40.608 42.510 -1.559 0.000 2.405 200 c HN 0.821 nan 8.230 nan 0.000 0.537 201 N N 3.364 121.796 118.700 -0.446 0.000 2.868 201 N HA 0.375 5.116 4.740 0.002 0.000 0.252 201 N C -0.101 175.288 175.510 -0.203 0.000 1.130 201 N CA -0.280 52.626 53.050 -0.239 0.000 1.026 201 N CB 0.756 39.154 38.487 -0.148 0.000 1.335 201 N HN 0.676 nan 8.380 nan 0.000 0.516 202 V N 1.259 121.053 119.914 -0.200 0.000 2.924 202 V HA 0.226 4.348 4.120 0.002 0.000 0.305 202 V C 0.451 176.477 176.094 -0.114 0.000 1.073 202 V CA -0.310 61.893 62.300 -0.160 0.000 1.098 202 V CB 0.936 32.657 31.823 -0.169 0.000 1.000 202 V HN 0.627 nan 8.190 nan 0.000 0.484 203 N N 1.376 120.018 118.700 -0.098 0.000 2.664 203 N HA 0.151 4.893 4.740 0.002 0.000 0.268 203 N C -1.233 174.258 175.510 -0.032 0.000 1.222 203 N CA -0.491 52.522 53.050 -0.061 0.000 0.805 203 N CB 0.680 39.135 38.487 -0.053 0.000 1.399 203 N HN 0.760 nan 8.380 nan 0.000 0.547 204 H N 3.445 122.424 119.070 -0.151 0.000 2.702 204 H HA 0.367 4.924 4.556 0.002 0.000 0.252 204 H C 0.931 176.200 175.328 -0.098 0.000 1.493 204 H CA -0.078 55.873 56.048 -0.162 0.000 1.273 204 H CB 0.435 30.082 29.762 -0.192 0.000 1.537 204 H HN 0.427 nan 8.280 nan 0.000 0.547 205 K N 2.862 123.236 120.400 -0.045 0.000 2.074 205 K HA -0.088 4.233 4.320 0.002 0.000 0.209 205 K C -0.974 175.506 176.600 -0.200 0.000 1.048 205 K CA 1.332 57.558 56.287 -0.103 0.000 0.926 205 K CB -0.699 31.770 32.500 -0.051 0.000 0.713 205 K HN 0.477 nan 8.250 nan 0.000 0.444 206 P HA -0.038 nan 4.420 nan 0.000 0.259 206 P C 0.211 177.252 177.300 -0.432 0.000 1.307 206 P CA 0.919 63.854 63.100 -0.276 0.000 0.768 206 P CB -0.006 31.619 31.700 -0.124 0.000 1.199 207 S N -2.868 112.494 115.700 -0.562 0.000 2.800 207 S HA 0.099 4.571 4.470 0.002 0.000 0.266 207 S C 1.036 175.509 174.600 -0.211 0.000 1.029 207 S CA 0.106 58.079 58.200 -0.378 0.000 1.302 207 S CB -0.998 61.929 63.200 -0.454 0.000 1.212 207 S HN 0.131 nan 8.310 nan 0.000 0.683 208 N N 0.414 118.998 118.700 -0.194 0.000 2.951 208 N HA -0.185 4.556 4.740 0.002 0.000 0.213 208 N C -0.639 174.819 175.510 -0.086 0.000 0.877 208 N CA 1.385 54.368 53.050 -0.111 0.000 1.042 208 N CB -2.045 36.397 38.487 -0.076 0.000 1.005 208 N HN 0.551 nan 8.380 nan 0.000 0.604 209 T N 1.540 116.042 114.554 -0.088 0.000 2.923 209 T HA 0.027 4.379 4.350 0.002 0.000 0.304 209 T C 0.797 175.471 174.700 -0.043 0.000 1.044 209 T CA 0.753 62.826 62.100 -0.046 0.000 1.141 209 T CB 0.668 69.532 68.868 -0.006 0.000 1.023 209 T HN 0.207 nan 8.240 nan 0.000 0.533 210 K N 1.995 122.368 120.400 -0.045 0.000 3.209 210 K HA 0.283 4.604 4.320 0.002 0.000 0.202 210 K C -0.396 176.167 176.600 -0.061 0.000 1.109 210 K CA -0.292 55.964 56.287 -0.052 0.000 0.968 210 K CB 0.871 33.344 32.500 -0.046 0.000 0.732 210 K HN 0.358 nan 8.250 nan 0.000 0.450 211 V N 1.485 121.357 119.914 -0.070 0.000 2.843 211 V HA -0.121 4.000 4.120 0.002 0.000 0.305 211 V C 0.073 176.106 176.094 -0.102 0.000 1.120 211 V CA 0.905 63.155 62.300 -0.084 0.000 1.254 211 V CB 0.490 32.254 31.823 -0.099 0.000 0.901 211 V HN 0.403 nan 8.190 nan 0.000 0.503 212 D N 2.347 122.690 120.400 -0.095 0.000 2.552 212 D HA 0.290 4.932 4.640 0.002 0.000 0.285 212 D C -0.292 175.950 176.300 -0.097 0.000 1.206 212 D CA -0.511 53.424 54.000 -0.108 0.000 0.826 212 D CB 0.534 41.285 40.800 -0.082 0.000 1.179 212 D HN 0.439 nan 8.370 nan 0.000 0.508 213 K N 1.132 121.463 120.400 -0.116 0.000 2.270 213 K HA 0.284 4.605 4.320 0.002 0.000 0.276 213 K C -0.362 176.195 176.600 -0.072 0.000 1.023 213 K CA -0.340 55.898 56.287 -0.082 0.000 0.955 213 K CB 0.720 33.170 32.500 -0.084 0.000 0.975 213 K HN 0.002 nan 8.250 nan 0.000 0.471 214 K N 2.269 122.660 120.400 -0.014 0.000 2.159 214 K HA 0.581 4.902 4.320 0.002 0.000 0.266 214 K C -1.374 175.276 176.600 0.083 0.000 0.975 214 K CA -0.752 55.554 56.287 0.032 0.000 0.865 214 K CB 1.346 33.865 32.500 0.032 0.000 1.087 214 K HN 0.688 nan 8.250 nan 0.000 0.446 215 A N 4.311 127.227 122.820 0.160 0.000 2.271 215 A HA 0.405 4.727 4.320 0.002 0.000 0.317 215 A C -0.931 176.769 177.584 0.193 0.000 1.245 215 A CA -0.571 51.583 52.037 0.196 0.000 0.857 215 A CB 0.744 19.919 19.000 0.291 0.000 1.175 215 A HN 0.747 nan 8.150 nan 0.000 0.512 216 E N 2.526 122.808 120.200 0.137 0.000 2.343 216 E HA 0.384 4.735 4.350 0.002 0.000 0.270 216 E C -2.674 173.982 176.600 0.093 0.000 0.895 216 E CA -1.879 54.588 56.400 0.113 0.000 0.767 216 E CB 2.178 31.924 29.700 0.078 0.000 1.248 216 E HN 0.463 nan 8.360 nan 0.000 0.440 217 P HA 0.014 nan 4.420 nan 0.000 0.259 217 P C -0.338 176.991 177.300 0.049 0.000 1.635 217 P CA 0.296 63.434 63.100 0.064 0.000 1.199 217 P CB 0.031 31.766 31.700 0.059 0.000 1.850 218 K N 0.460 120.889 120.400 0.049 0.000 2.020 218 K HA -0.284 4.037 4.320 0.002 0.000 0.142 218 K C 0.921 177.541 176.600 0.035 0.000 1.458 218 K CA 1.430 57.741 56.287 0.040 0.000 0.544 218 K CB -2.113 30.405 32.500 0.031 0.000 0.566 218 K HN 0.405 nan 8.250 nan 0.000 0.927 219 S N -1.874 113.842 115.700 0.027 0.000 4.193 219 S HA 0.133 4.604 4.470 0.002 0.000 0.211 219 S C -1.076 173.535 174.600 0.019 0.000 1.162 219 S CA 0.328 58.542 58.200 0.023 0.000 1.039 219 S CB 0.601 63.814 63.200 0.022 0.000 1.371 219 S HN 0.714 nan 8.310 nan 0.000 0.550 220 C N 2.524 121.834 119.300 0.016 0.000 2.039 220 C HA 0.330 4.792 4.460 0.002 0.000 0.250 220 C C 0.076 175.073 174.990 0.011 0.000 0.845 220 C CA 0.866 59.892 59.018 0.013 0.000 3.028 220 C CB -2.549 25.199 27.740 0.013 0.000 1.739 220 C HN 1.019 nan 8.230 nan 0.000 0.311 221 D N 0.000 120.406 120.400 0.010 0.000 6.856 221 D HA 0.000 4.641 4.640 0.002 0.000 0.175 221 D CA 0.000 nan 54.000 nan 0.000 0.868 221 D CB 0.000 nan 40.800 nan 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683