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 3idi_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.332 176.300 0.053 0.000 0.893 1 R CA 0.000 56.119 56.100 0.031 0.000 0.921 1 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2 I N 2.365 122.959 120.570 0.041 0.000 2.556 2 I HA 0.165 4.333 4.170 -0.003 0.000 0.284 2 I C 0.381 176.554 176.117 0.094 0.000 1.114 2 I CA 0.526 61.880 61.300 0.090 0.000 1.418 2 I CB 1.167 39.129 38.000 -0.062 0.000 1.394 2 I HN 0.618 nan 8.210 nan 0.000 0.552 3 T N 4.348 118.998 114.554 0.159 0.000 2.923 3 T HA 0.757 5.105 4.350 -0.003 0.000 0.311 3 T C -0.935 173.881 174.700 0.193 0.000 1.183 3 T CA -0.860 61.322 62.100 0.137 0.000 1.020 3 T CB 1.706 70.631 68.868 0.095 0.000 1.165 3 T HN 0.243 nan 8.240 nan 0.000 0.482 4 L N 1.182 122.506 121.223 0.167 0.000 2.393 4 L HA 0.812 5.150 4.340 -0.003 0.000 0.260 4 L C -0.480 176.465 176.870 0.125 0.000 1.002 4 L CA -0.773 54.173 54.840 0.176 0.000 0.818 4 L CB 2.418 44.570 42.059 0.156 0.000 1.369 4 L HN 0.908 nan 8.230 nan 0.000 0.412 5 K N 1.184 121.649 120.400 0.108 0.000 2.553 5 K HA 0.559 4.877 4.320 -0.003 0.000 0.250 5 K C -1.386 175.277 176.600 0.104 0.000 0.953 5 K CA -0.587 55.759 56.287 0.099 0.000 0.800 5 K CB 1.610 34.157 32.500 0.079 0.000 1.243 5 K HN 0.569 nan 8.250 nan 0.000 0.435 6 E N 1.345 121.620 120.200 0.126 0.000 2.283 6 E HA 0.277 4.625 4.350 -0.003 0.000 0.278 6 E C -0.843 175.850 176.600 0.154 0.000 1.027 6 E CA -0.258 56.256 56.400 0.191 0.000 0.843 6 E CB 1.543 31.395 29.700 0.254 0.000 1.062 6 E HN 0.566 nan 8.360 nan 0.000 0.401 7 S N 0.616 116.411 115.700 0.158 0.000 2.588 7 S HA 0.956 5.424 4.470 -0.003 0.000 0.275 7 S C 0.008 174.648 174.600 0.066 0.000 1.130 7 S CA -0.405 57.849 58.200 0.091 0.000 0.855 7 S CB 2.152 65.391 63.200 0.065 0.000 1.116 7 S HN 0.823 nan 8.310 nan 0.000 0.472 8 G N 0.512 109.329 108.800 0.029 0.000 2.356 8 G HA2 0.406 4.364 3.960 -0.003 0.000 0.288 8 G HA3 0.406 4.364 3.960 -0.003 0.000 0.288 8 G C -3.472 171.422 174.900 -0.009 0.000 1.302 8 G CA -0.615 44.481 45.100 -0.007 0.000 0.887 8 G HN 0.761 nan 8.290 nan 0.000 0.521 9 P HA 0.285 nan 4.420 nan 0.000 0.276 9 P C -1.969 175.329 177.300 -0.003 0.000 1.243 9 P CA -1.058 62.036 63.100 -0.011 0.000 0.768 9 P CB 1.936 33.624 31.700 -0.020 0.000 0.856 10 P HA 0.047 nan 4.420 nan 0.000 0.227 10 P C 0.051 177.385 177.300 0.055 0.000 1.161 10 P CA 0.653 63.772 63.100 0.031 0.000 0.788 10 P CB 0.482 32.198 31.700 0.027 0.000 0.822 11 L N -0.039 121.223 121.223 0.065 0.000 2.362 11 L HA 0.410 4.748 4.340 -0.003 0.000 0.275 11 L C -0.295 176.618 176.870 0.071 0.000 0.998 11 L CA -0.743 54.164 54.840 0.113 0.000 0.820 11 L CB 2.306 44.471 42.059 0.176 0.000 1.270 11 L HN -0.313 nan 8.230 nan 0.000 0.415 12 V N 2.348 122.301 119.914 0.065 0.000 2.841 12 V HA 0.489 4.607 4.120 -0.003 0.000 0.310 12 V C -0.292 175.809 176.094 0.013 0.000 1.090 12 V CA -1.116 61.195 62.300 0.019 0.000 0.930 12 V CB 2.324 34.136 31.823 -0.019 0.000 1.014 12 V HN 0.515 nan 8.190 nan 0.000 0.425 13 K N 4.432 124.826 120.400 -0.009 0.000 2.298 13 K HA 0.439 4.757 4.320 -0.003 0.000 0.280 13 K C -2.662 173.920 176.600 -0.030 0.000 1.032 13 K CA -1.825 54.446 56.287 -0.027 0.000 0.958 13 K CB 0.838 33.319 32.500 -0.032 0.000 0.978 13 K HN 0.324 nan 8.250 nan 0.000 0.472 14 P HA -0.016 nan 4.420 nan 0.000 0.262 14 P C -0.437 176.843 177.300 -0.032 0.000 1.182 14 P CA 0.624 63.704 63.100 -0.033 0.000 0.761 14 P CB 0.686 32.361 31.700 -0.041 0.000 0.795 15 T N -0.393 114.144 114.554 -0.029 0.000 9.189 15 T HA -0.187 4.161 4.350 -0.003 0.000 0.327 15 T C 0.600 175.281 174.700 -0.032 0.000 1.987 15 T CA 0.856 62.939 62.100 -0.029 0.000 3.270 15 T CB -1.420 67.431 68.868 -0.029 0.000 1.870 15 T HN 0.518 nan 8.240 nan 0.000 0.772 16 Q N 0.994 120.774 119.800 -0.034 0.000 2.526 16 Q HA 0.465 4.803 4.340 -0.003 0.000 0.207 16 Q C 0.156 176.128 176.000 -0.048 0.000 1.078 16 Q CA 0.317 56.098 55.803 -0.038 0.000 1.041 16 Q CB 0.362 29.079 28.738 -0.035 0.000 1.228 16 Q HN 0.291 nan 8.270 nan 0.000 0.603 17 T N 1.158 115.679 114.554 -0.055 0.000 2.867 17 T HA 0.417 4.765 4.350 -0.003 0.000 0.282 17 T C -1.044 173.601 174.700 -0.092 0.000 1.000 17 T CA -0.589 61.468 62.100 -0.072 0.000 1.042 17 T CB 0.666 69.493 68.868 -0.069 0.000 0.973 17 T HN 0.239 nan 8.240 nan 0.000 0.465 18 L N 3.624 124.770 121.223 -0.128 0.000 2.287 18 L HA 0.591 4.929 4.340 -0.003 0.000 0.287 18 L C -0.390 176.356 176.870 -0.207 0.000 1.022 18 L CA 0.132 54.866 54.840 -0.178 0.000 0.814 18 L CB 1.188 43.097 42.059 -0.249 0.000 1.217 18 L HN 0.567 nan 8.230 nan 0.000 0.420 19 T N 6.686 121.131 114.554 -0.182 0.000 2.786 19 T HA 0.618 4.966 4.350 -0.003 0.000 0.283 19 T C -0.438 174.147 174.700 -0.192 0.000 0.992 19 T CA -0.289 61.703 62.100 -0.179 0.000 0.954 19 T CB 0.757 69.559 68.868 -0.110 0.000 0.934 19 T HN 0.453 nan 8.240 nan 0.000 0.440 20 L N 2.611 123.671 121.223 -0.272 0.000 2.362 20 L HA 0.675 5.013 4.340 -0.003 0.000 0.271 20 L C 0.009 176.844 176.870 -0.059 0.000 1.002 20 L CA -0.853 53.856 54.840 -0.219 0.000 0.818 20 L CB 2.341 44.128 42.059 -0.454 0.000 1.298 20 L HN 0.544 nan 8.230 nan 0.000 0.420 21 T N 0.469 115.111 114.554 0.146 0.000 2.841 21 T HA 0.253 4.601 4.350 -0.003 0.000 0.283 21 T C -1.011 173.915 174.700 0.375 0.000 1.000 21 T CA -0.362 61.883 62.100 0.243 0.000 0.977 21 T CB 1.637 70.572 68.868 0.112 0.000 0.979 21 T HN 0.600 nan 8.240 nan 0.000 0.446 22 c N 3.851 122.698 118.600 0.412 0.000 2.264 22 c HA 0.672 5.240 4.570 -0.003 0.000 0.322 22 c C 0.172 174.373 174.090 0.186 0.000 1.210 22 c CA -0.381 56.094 56.329 0.244 0.000 1.539 22 c CB -1.327 41.227 42.510 0.074 0.000 2.167 22 c HN 0.884 nan 8.230 nan 0.000 0.463 23 S N 5.754 121.507 115.700 0.089 0.000 2.462 23 S HA 0.804 5.272 4.470 -0.003 0.000 0.294 23 S C -0.625 173.961 174.600 -0.023 0.000 1.144 23 S CA -0.367 57.786 58.200 -0.079 0.000 1.088 23 S CB 0.633 63.786 63.200 -0.078 0.000 1.009 23 S HN 0.731 nan 8.310 nan 0.000 0.484 24 F N -0.028 119.870 119.950 -0.087 0.000 2.620 24 F HA 0.925 5.451 4.527 -0.002 0.000 0.320 24 F C -0.194 175.471 175.800 -0.225 0.000 1.069 24 F CA -1.102 56.821 58.000 -0.129 0.000 0.953 24 F CB 1.211 40.115 39.000 -0.160 0.000 1.322 24 F HN 0.513 nan 8.300 nan 0.000 0.479 25 S N -0.697 115.046 115.700 0.071 0.000 2.607 25 S HA 0.723 5.191 4.470 -0.003 0.000 0.273 25 S C -0.001 174.655 174.600 0.094 0.000 1.148 25 S CA -0.343 57.856 58.200 -0.003 0.000 0.833 25 S CB 1.165 64.353 63.200 -0.019 0.000 1.130 25 S HN 2.492 nan 8.310 nan 0.000 0.470 26 G N 0.141 108.989 108.800 0.080 0.000 2.194 26 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.236 26 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.236 26 G C -0.156 174.893 174.900 0.248 0.000 0.987 26 G CA 0.516 45.702 45.100 0.142 0.000 0.635 26 G HN 2.086 nan 8.290 nan 0.000 0.520 27 F N -0.685 119.334 119.950 0.114 0.000 2.817 27 F HA 0.805 5.331 4.527 -0.002 0.000 0.317 27 F C -0.608 175.320 175.800 0.214 0.000 1.168 27 F CA -0.610 57.458 58.000 0.113 0.000 0.911 27 F CB 1.113 40.145 39.000 0.053 0.000 1.337 27 F HN 0.887 nan 8.300 nan 0.000 0.464 28 S N 1.207 117.074 115.700 0.278 0.000 2.536 28 S HA 0.496 4.964 4.470 -0.003 0.000 0.271 28 S C -0.732 174.042 174.600 0.290 0.000 1.134 28 S CA -0.671 57.635 58.200 0.178 0.000 0.897 28 S CB 1.825 65.113 63.200 0.147 0.000 1.094 28 S HN 1.012 nan 8.310 nan 0.000 0.473 29 L N 3.571 124.938 121.223 0.240 0.000 2.700 29 L HA 0.148 4.486 4.340 -0.003 0.000 0.240 29 L C 2.233 179.205 176.870 0.169 0.000 1.162 29 L CA 1.631 56.590 54.840 0.197 0.000 0.874 29 L CB -1.241 40.938 42.059 0.200 0.000 1.001 29 L HN 0.971 nan 8.230 nan 0.000 0.447 30 S N -1.597 114.205 115.700 0.170 0.000 2.412 30 S HA -0.063 4.405 4.470 -0.003 0.000 0.223 30 S C 1.088 175.787 174.600 0.165 0.000 1.048 30 S CA 0.287 58.575 58.200 0.145 0.000 0.954 30 S CB -0.298 62.974 63.200 0.121 0.000 0.840 30 S HN 0.481 nan 8.310 nan 0.000 0.503 31 D N 2.425 122.933 120.400 0.180 0.000 2.431 31 D HA -0.043 4.595 4.640 -0.003 0.000 0.255 31 D C 0.251 176.710 176.300 0.265 0.000 1.221 31 D CA 0.545 54.665 54.000 0.199 0.000 1.004 31 D CB -1.641 39.275 40.800 0.194 0.000 0.914 31 D HN 0.445 nan 8.370 nan 0.000 0.504 32 F N 0.242 120.228 119.950 0.060 0.000 2.092 32 F HA -0.141 4.384 4.527 -0.004 0.000 0.446 32 F C 1.205 177.021 175.800 0.027 0.000 1.207 32 F CA 0.868 58.890 58.000 0.037 0.000 1.444 32 F CB -0.922 38.092 39.000 0.023 0.000 2.290 32 F HN 0.300 nan 8.300 nan 0.000 0.730 33 G N 2.572 110.955 108.800 -0.696 0.000 2.257 33 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.267 33 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.267 33 G C 0.376 175.143 174.900 -0.221 0.000 0.984 33 G CA 0.227 44.916 45.100 -0.686 0.000 0.626 33 G HN 1.505 nan 8.290 nan 0.000 0.540 34 V N 0.637 120.465 119.914 -0.143 0.000 3.139 34 V HA 0.550 4.668 4.120 -0.003 0.000 0.307 34 V C 1.134 177.154 176.094 -0.124 0.000 1.095 34 V CA 1.017 63.213 62.300 -0.174 0.000 1.160 34 V CB 1.207 32.963 31.823 -0.112 0.000 1.003 34 V HN 1.490 nan 8.190 nan 0.000 0.489 35 G N 1.546 110.065 108.800 -0.469 0.000 2.523 35 G HA2 0.493 4.451 3.960 -0.003 0.000 0.291 35 G HA3 0.493 4.451 3.960 -0.003 0.000 0.291 35 G C -2.396 172.188 174.900 -0.527 0.000 1.450 35 G CA -0.804 44.050 45.100 -0.411 0.000 0.790 35 G HN 0.547 nan 8.290 nan 0.000 0.496 36 W N -0.320 120.756 121.300 -0.373 0.000 2.702 36 W HA 0.760 5.419 4.660 -0.002 0.000 0.331 36 W C -0.679 175.689 176.519 -0.252 0.000 1.049 36 W CA -0.578 56.632 57.345 -0.225 0.000 1.230 36 W CB 2.233 31.612 29.460 -0.135 0.000 1.408 36 W HN 0.348 nan 8.180 nan 0.000 0.492 37 I N 3.579 124.262 120.570 0.188 0.000 2.619 37 I HA 0.476 4.644 4.170 -0.003 0.000 0.292 37 I C -0.144 176.168 176.117 0.324 0.000 1.100 37 I CA -1.191 60.245 61.300 0.227 0.000 1.043 37 I CB 1.791 39.983 38.000 0.320 0.000 1.239 37 I HN 0.386 nan 8.210 nan 0.000 0.420 38 R N 4.401 124.982 120.500 0.136 0.000 2.873 38 R HA 0.808 5.146 4.340 -0.003 0.000 0.264 38 R C -1.211 175.102 176.300 0.021 0.000 1.026 38 R CA -0.828 55.184 56.100 -0.147 0.000 1.002 38 R CB 2.113 32.045 30.300 -0.613 0.000 1.174 38 R HN 0.690 nan 8.270 nan 0.000 0.488 39 Q N 1.549 121.314 119.800 -0.058 0.000 2.406 39 Q HA 0.383 4.721 4.340 -0.003 0.000 0.244 39 Q C -2.722 173.277 176.000 -0.002 0.000 0.884 39 Q CA -1.933 53.905 55.803 0.059 0.000 0.813 39 Q CB 2.840 31.719 28.738 0.235 0.000 1.368 39 Q HN 0.452 nan 8.270 nan 0.000 0.439 40 P HA 0.187 nan 4.420 nan 0.000 0.275 40 P C -2.565 174.763 177.300 0.046 0.000 1.228 40 P CA -1.133 61.979 63.100 0.020 0.000 0.786 40 P CB 0.220 31.937 31.700 0.029 0.000 0.927 41 P HA -0.084 nan 4.420 nan 0.000 0.257 41 P C 1.075 178.412 177.300 0.062 0.000 1.162 41 P CA 1.826 64.966 63.100 0.067 0.000 0.762 41 P CB -0.314 31.435 31.700 0.082 0.000 0.753 42 G N 1.557 110.392 108.800 0.060 0.000 2.196 42 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.268 42 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.268 42 G C 0.436 175.364 174.900 0.046 0.000 0.975 42 G CA 0.593 45.724 45.100 0.052 0.000 0.648 42 G HN 0.486 nan 8.290 nan 0.000 0.538 43 K N 0.175 120.605 120.400 0.049 0.000 2.419 43 K HA 0.881 5.199 4.320 -0.003 0.000 0.246 43 K C 0.875 177.505 176.600 0.049 0.000 1.037 43 K CA 0.221 56.535 56.287 0.046 0.000 0.982 43 K CB 0.663 33.190 32.500 0.045 0.000 1.283 43 K HN 0.579 nan 8.250 nan 0.000 0.500 44 A N 0.312 123.161 122.820 0.049 0.000 2.246 44 A HA 0.482 4.800 4.320 -0.003 0.000 0.291 44 A C -0.482 177.149 177.584 0.078 0.000 1.103 44 A CA -0.525 51.544 52.037 0.053 0.000 0.844 44 A CB -0.095 18.934 19.000 0.048 0.000 1.136 44 A HN 0.527 nan 8.150 nan 0.000 0.500 45 L N 0.466 121.743 121.223 0.091 0.000 2.426 45 L HA 0.318 4.656 4.340 -0.003 0.000 0.271 45 L C 0.591 177.557 176.870 0.161 0.000 1.169 45 L CA 0.237 55.164 54.840 0.146 0.000 0.836 45 L CB 0.434 42.586 42.059 0.156 0.000 1.112 45 L HN 0.843 nan 8.230 nan 0.000 0.465 46 E N 2.181 122.492 120.200 0.184 0.000 2.241 46 E HA 0.142 4.490 4.350 -0.003 0.000 0.263 46 E C -1.599 175.153 176.600 0.253 0.000 0.882 46 E CA -0.806 55.709 56.400 0.192 0.000 0.769 46 E CB 1.190 30.965 29.700 0.124 0.000 1.185 46 E HN 0.469 nan 8.360 nan 0.000 0.415 47 W N 6.344 127.707 121.300 0.105 0.000 2.303 47 W HA 0.190 4.848 4.660 -0.002 0.000 0.318 47 W C -0.228 176.361 176.519 0.117 0.000 1.362 47 W CA -0.016 57.392 57.345 0.105 0.000 1.234 47 W CB 0.588 30.093 29.460 0.075 0.000 1.248 47 W HN 0.693 nan 8.180 nan 0.000 0.546 48 L N 4.298 125.281 121.223 -0.401 0.000 2.356 48 L HA 0.551 4.889 4.340 -0.003 0.000 0.193 48 L C 0.912 177.394 176.870 -0.647 0.000 1.087 48 L CA 0.412 55.072 54.840 -0.300 0.000 0.817 48 L CB -0.660 41.355 42.059 -0.073 0.000 1.035 48 L HN 0.489 nan 8.230 nan 0.000 0.482 49 A N -0.611 121.595 122.820 -1.022 0.000 2.540 49 A HA 0.690 5.008 4.320 -0.003 0.000 0.291 49 A C -1.894 175.238 177.584 -0.753 0.000 1.083 49 A CA -0.321 51.157 52.037 -0.931 0.000 0.650 49 A CB 1.736 20.492 19.000 -0.406 0.000 1.292 49 A HN 0.048 nan 8.150 nan 0.000 0.435 50 I N 0.119 120.422 120.570 -0.446 0.000 2.775 50 I HA 0.709 4.877 4.170 -0.003 0.000 0.295 50 I C -1.900 174.017 176.117 -0.333 0.000 1.287 50 I CA -0.795 60.321 61.300 -0.307 0.000 1.029 50 I CB 1.725 39.648 38.000 -0.129 0.000 1.282 50 I HN 0.827 nan 8.210 nan 0.000 0.426 51 I N 6.030 126.372 120.570 -0.379 0.000 2.647 51 I HA 0.512 4.680 4.170 -0.003 0.000 0.295 51 I C -1.557 174.328 176.117 -0.387 0.000 1.078 51 I CA -0.369 60.775 61.300 -0.260 0.000 1.048 51 I CB 1.779 39.724 38.000 -0.092 0.000 1.239 51 I HN 0.552 nan 8.210 nan 0.000 0.421 52 Y N 3.438 123.708 120.300 -0.048 0.000 2.631 52 Y HA 0.335 4.882 4.550 -0.004 0.000 0.328 52 Y C 1.529 177.416 175.900 -0.022 0.000 1.118 52 Y CA -0.411 57.651 58.100 -0.064 0.000 1.206 52 Y CB 1.435 39.846 38.460 -0.081 0.000 1.337 52 Y HN 0.493 nan 8.280 nan 0.000 0.515 53 S N 0.207 116.013 115.700 0.176 0.000 2.392 53 S HA -0.208 4.260 4.470 -0.003 0.000 0.232 53 S C 0.787 175.465 174.600 0.130 0.000 1.041 53 S CA 2.033 60.313 58.200 0.133 0.000 1.026 53 S CB -0.543 62.734 63.200 0.127 0.000 0.845 53 S HN 0.779 nan 8.310 nan 0.000 0.465 54 D N -0.234 120.245 120.400 0.131 0.000 2.434 54 D HA 0.190 4.828 4.640 -0.003 0.000 0.232 54 D C 0.212 176.572 176.300 0.101 0.000 1.166 54 D CA 0.128 54.193 54.000 0.107 0.000 0.830 54 D CB -0.433 40.421 40.800 0.090 0.000 0.960 54 D HN 0.143 nan 8.370 nan 0.000 0.497 55 D N -0.535 119.932 120.400 0.112 0.000 3.006 55 D HA -0.232 4.406 4.640 -0.003 0.000 0.208 55 D C -0.412 175.952 176.300 0.107 0.000 1.116 55 D CA 1.151 55.211 54.000 0.099 0.000 0.998 55 D CB -0.856 39.993 40.800 0.082 0.000 1.124 55 D HN 0.440 nan 8.370 nan 0.000 0.413 56 D N 0.550 121.031 120.400 0.137 0.000 2.449 56 D HA 0.284 4.922 4.640 -0.003 0.000 0.236 56 D C 0.039 176.447 176.300 0.180 0.000 1.149 56 D CA 0.769 54.857 54.000 0.146 0.000 0.878 56 D CB 0.531 41.402 40.800 0.117 0.000 1.198 56 D HN 0.279 nan 8.370 nan 0.000 0.446 57 K N 1.504 121.979 120.400 0.125 0.000 2.532 57 K HA 0.515 4.833 4.320 -0.003 0.000 0.265 57 K C -0.998 175.603 176.600 0.001 0.000 0.948 57 K CA -0.857 55.436 56.287 0.010 0.000 0.842 57 K CB 1.490 33.965 32.500 -0.043 0.000 1.392 57 K HN 0.258 nan 8.250 nan 0.000 0.436 58 R N 1.913 122.329 120.500 -0.139 0.000 2.584 58 R HA 0.374 4.712 4.340 -0.003 0.000 0.276 58 R C -1.609 174.601 176.300 -0.149 0.000 1.046 58 R CA -0.745 55.376 56.100 0.035 0.000 0.906 58 R CB 1.163 31.641 30.300 0.297 0.000 1.215 58 R HN 0.559 nan 8.270 nan 0.000 0.449 59 Y N -0.625 119.802 120.300 0.212 0.000 2.570 59 Y HA 0.363 4.911 4.550 -0.003 0.000 0.345 59 Y C 0.797 176.862 175.900 0.274 0.000 1.014 59 Y CA -0.842 57.335 58.100 0.128 0.000 1.063 59 Y CB 1.840 40.336 38.460 0.059 0.000 1.272 59 Y HN 0.553 nan 8.280 nan 0.000 0.477 60 S N 2.503 118.438 115.700 0.392 0.000 2.488 60 S HA 0.145 4.613 4.470 -0.003 0.000 0.278 60 S C -2.011 172.744 174.600 0.258 0.000 1.259 60 S CA -0.981 57.455 58.200 0.393 0.000 1.061 60 S CB 0.860 64.249 63.200 0.316 0.000 0.910 60 S HN 0.454 nan 8.310 nan 0.000 0.491 61 P HA -0.173 nan 4.420 nan 0.000 0.217 61 P C 1.721 179.081 177.300 0.100 0.000 1.162 61 P CA 1.559 64.743 63.100 0.141 0.000 0.901 61 P CB -0.080 31.689 31.700 0.115 0.000 0.793 62 S N -1.804 113.957 115.700 0.101 0.000 2.399 62 S HA -0.107 4.361 4.470 -0.003 0.000 0.231 62 S C 1.384 176.019 174.600 0.059 0.000 1.022 62 S CA 1.022 59.266 58.200 0.074 0.000 0.983 62 S CB -0.556 62.691 63.200 0.079 0.000 0.803 62 S HN -0.092 nan 8.310 nan 0.000 0.480 63 L N 2.170 123.436 121.223 0.072 0.000 2.808 63 L HA 0.346 4.684 4.340 -0.003 0.000 0.246 63 L C 1.721 178.592 176.870 0.002 0.000 1.153 63 L CA 0.184 55.049 54.840 0.042 0.000 0.956 63 L CB -1.060 41.036 42.059 0.063 0.000 1.270 63 L HN 0.402 nan 8.230 nan 0.000 0.528 64 N N 0.518 119.224 118.700 0.009 0.000 2.094 64 N HA -0.237 4.501 4.740 -0.003 0.000 0.191 64 N C 1.396 176.798 175.510 -0.181 0.000 1.023 64 N CA 2.155 55.156 53.050 -0.081 0.000 0.857 64 N CB 0.385 38.865 38.487 -0.011 0.000 1.013 64 N HN 0.453 nan 8.380 nan 0.000 0.426 65 T N -2.550 111.942 114.554 -0.104 0.000 3.148 65 T HA 0.182 4.530 4.350 -0.003 0.000 0.253 65 T C 1.559 176.192 174.700 -0.111 0.000 1.134 65 T CA 0.166 62.201 62.100 -0.109 0.000 1.051 65 T CB 0.025 68.856 68.868 -0.062 0.000 0.959 65 T HN 0.236 nan 8.240 nan 0.000 0.525 66 R N -0.336 120.097 120.500 -0.111 0.000 2.344 66 R HA 0.443 4.781 4.340 -0.003 0.000 0.209 66 R C -0.004 176.226 176.300 -0.117 0.000 0.886 66 R CA -0.047 55.998 56.100 -0.092 0.000 1.040 66 R CB 0.437 30.706 30.300 -0.052 0.000 1.114 66 R HN 0.350 nan 8.270 nan 0.000 0.547 67 L N 0.646 121.766 121.223 -0.171 0.000 2.331 67 L HA 0.499 4.837 4.340 -0.003 0.000 0.275 67 L C -0.436 176.280 176.870 -0.256 0.000 1.022 67 L CA -0.574 54.175 54.840 -0.152 0.000 0.812 67 L CB 2.218 44.272 42.059 -0.008 0.000 1.257 67 L HN -0.149 nan 8.230 nan 0.000 0.435 68 T N 3.228 117.756 114.554 -0.044 0.000 3.011 68 T HA 0.494 4.842 4.350 -0.003 0.000 0.303 68 T C -0.831 173.969 174.700 0.166 0.000 0.997 68 T CA -0.280 61.856 62.100 0.060 0.000 1.007 68 T CB 1.748 70.603 68.868 -0.021 0.000 1.017 68 T HN 0.404 nan 8.240 nan 0.000 0.443 69 I N 3.822 124.579 120.570 0.312 0.000 2.433 69 I HA 0.706 4.874 4.170 -0.003 0.000 0.292 69 I C -0.246 175.932 176.117 0.103 0.000 1.001 69 I CA -0.251 61.121 61.300 0.120 0.000 1.119 69 I CB 1.532 39.541 38.000 0.014 0.000 1.289 69 I HN 0.827 nan 8.210 nan 0.000 0.438 70 T N 3.117 117.723 114.554 0.087 0.000 2.838 70 T HA 0.740 5.088 4.350 -0.003 0.000 0.292 70 T C -1.099 173.665 174.700 0.107 0.000 1.113 70 T CA -0.952 61.200 62.100 0.085 0.000 1.008 70 T CB 2.107 71.015 68.868 0.067 0.000 1.259 70 T HN 0.612 nan 8.240 nan 0.000 0.520 71 K N -0.399 120.061 120.400 0.100 0.000 2.502 71 K HA 0.703 5.021 4.320 -0.003 0.000 0.257 71 K C -1.977 174.680 176.600 0.095 0.000 0.938 71 K CA -0.754 55.607 56.287 0.124 0.000 0.819 71 K CB 1.980 34.562 32.500 0.136 0.000 1.333 71 K HN 0.556 nan 8.250 nan 0.000 0.434 72 D N 2.188 122.640 120.400 0.088 0.000 2.462 72 D HA 0.116 4.754 4.640 -0.003 0.000 0.245 72 D C 0.218 176.543 176.300 0.042 0.000 1.122 72 D CA -0.470 53.560 54.000 0.049 0.000 0.864 72 D CB 1.672 42.483 40.800 0.020 0.000 1.098 72 D HN 0.733 nan 8.370 nan 0.000 0.541 73 T N 0.153 114.741 114.554 0.056 0.000 2.915 73 T HA -0.110 4.238 4.350 -0.003 0.000 0.269 73 T C 1.714 176.418 174.700 0.007 0.000 1.071 73 T CA 0.809 62.943 62.100 0.057 0.000 1.132 73 T CB 0.017 68.927 68.868 0.070 0.000 0.878 73 T HN 0.165 nan 8.240 nan 0.000 0.479 74 S N 1.589 117.286 115.700 -0.004 0.000 2.447 74 S HA 0.064 4.532 4.470 -0.003 0.000 0.233 74 S C 1.672 176.237 174.600 -0.057 0.000 1.006 74 S CA 0.845 59.032 58.200 -0.022 0.000 0.957 74 S CB -0.125 63.067 63.200 -0.013 0.000 0.773 74 S HN 0.595 nan 8.310 nan 0.000 0.507 75 K N 0.397 120.747 120.400 -0.082 0.000 2.402 75 K HA 0.263 4.581 4.320 -0.003 0.000 0.204 75 K C -0.409 176.025 176.600 -0.276 0.000 1.056 75 K CA -0.167 56.038 56.287 -0.137 0.000 1.069 75 K CB 0.470 32.910 32.500 -0.099 0.000 0.888 75 K HN -0.026 nan 8.250 nan 0.000 0.546 76 N N 2.780 121.284 118.700 -0.327 0.000 2.714 76 N HA -0.189 4.549 4.740 -0.003 0.000 0.253 76 N C -1.334 173.517 175.510 -1.097 0.000 1.024 76 N CA 1.028 53.581 53.050 -0.828 0.000 0.726 76 N CB -0.912 36.964 38.487 -1.019 0.000 0.908 76 N HN 0.411 nan 8.380 nan 0.000 0.542 77 Q N -0.992 118.600 119.800 -0.347 0.000 2.397 77 Q HA 0.705 5.043 4.340 -0.003 0.000 0.275 77 Q C -0.765 175.346 176.000 0.184 0.000 1.090 77 Q CA -0.860 54.890 55.803 -0.089 0.000 0.809 77 Q CB 2.741 31.440 28.738 -0.065 0.000 1.362 77 Q HN 0.019 nan 8.270 nan 0.000 0.431 78 V N 1.867 121.959 119.914 0.297 0.000 2.540 78 V HA 0.495 4.613 4.120 -0.003 0.000 0.302 78 V C -0.580 175.726 176.094 0.354 0.000 1.035 78 V CA -0.680 61.813 62.300 0.323 0.000 0.873 78 V CB 2.028 34.061 31.823 0.350 0.000 0.992 78 V HN 0.526 nan 8.190 nan 0.000 0.428 79 V N 5.488 125.542 119.914 0.234 0.000 2.628 79 V HA 0.590 4.708 4.120 -0.003 0.000 0.306 79 V C -0.642 175.430 176.094 -0.037 0.000 1.045 79 V CA -0.711 61.657 62.300 0.115 0.000 0.905 79 V CB 1.903 33.751 31.823 0.042 0.000 0.997 79 V HN 0.660 nan 8.190 nan 0.000 0.436 80 L N 4.937 125.966 121.223 -0.323 0.000 2.381 80 L HA 0.772 5.110 4.340 -0.003 0.000 0.274 80 L C -0.765 175.877 176.870 -0.381 0.000 0.988 80 L CA -0.033 54.491 54.840 -0.527 0.000 0.824 80 L CB 1.914 43.205 42.059 -1.281 0.000 1.263 80 L HN 0.463 nan 8.230 nan 0.000 0.410 81 V N 5.276 125.049 119.914 -0.234 0.000 2.628 81 V HA 0.934 5.052 4.120 -0.003 0.000 0.306 81 V C -0.657 175.337 176.094 -0.166 0.000 1.045 81 V CA -0.232 61.959 62.300 -0.182 0.000 0.905 81 V CB 1.983 33.739 31.823 -0.112 0.000 0.997 81 V HN 0.776 nan 8.190 nan 0.000 0.436 82 V N 1.062 120.959 119.914 -0.028 0.000 3.121 82 V HA 0.835 4.953 4.120 -0.003 0.000 0.263 82 V C -0.820 175.269 176.094 -0.008 0.000 1.795 82 V CA -0.319 61.972 62.300 -0.015 0.000 0.979 82 V CB 1.282 33.092 31.823 -0.023 0.000 1.335 82 V HN 1.254 nan 8.190 nan 0.000 0.462 83 S N 0.468 116.172 115.700 0.006 0.000 2.661 83 S HA 0.847 5.315 4.470 -0.003 0.000 0.285 83 S C -2.466 172.143 174.600 0.015 0.000 1.138 83 S CA -1.144 57.057 58.200 0.002 0.000 0.855 83 S CB 1.860 65.060 63.200 0.001 0.000 1.136 83 S HN 0.611 nan 8.310 nan 0.000 0.484 84 P HA -0.149 nan 4.420 nan 0.000 0.218 84 P C 1.621 178.940 177.300 0.031 0.000 1.147 84 P CA 1.645 64.751 63.100 0.011 0.000 0.827 84 P CB -0.315 31.377 31.700 -0.013 0.000 0.778 85 V N -3.911 116.021 119.914 0.031 0.000 3.141 85 V HA -0.084 4.034 4.120 -0.003 0.000 0.265 85 V C 1.316 177.449 176.094 0.064 0.000 1.126 85 V CA 1.727 64.052 62.300 0.041 0.000 1.141 85 V CB -1.128 30.715 31.823 0.033 0.000 0.743 85 V HN 0.029 nan 8.190 nan 0.000 0.492 86 D N 0.401 120.851 120.400 0.083 0.000 2.340 86 D HA 0.055 4.693 4.640 -0.003 0.000 0.220 86 D C 0.750 177.170 176.300 0.200 0.000 1.039 86 D CA 0.484 54.571 54.000 0.144 0.000 0.866 86 D CB 0.093 40.973 40.800 0.134 0.000 0.913 86 D HN 0.451 nan 8.370 nan 0.000 0.523 87 T N 1.593 116.230 114.554 0.137 0.000 2.829 87 T HA 0.401 4.749 4.350 -0.003 0.000 0.293 87 T C 0.264 175.044 174.700 0.134 0.000 0.970 87 T CA 0.104 62.294 62.100 0.152 0.000 1.168 87 T CB 0.753 69.690 68.868 0.114 0.000 0.911 87 T HN 0.171 nan 8.240 nan 0.000 0.535 88 A N 3.423 126.346 122.820 0.172 0.000 2.456 88 A HA 0.626 4.944 4.320 -0.003 0.000 0.294 88 A C -0.476 177.125 177.584 0.030 0.000 1.057 88 A CA -0.988 51.066 52.037 0.029 0.000 0.623 88 A CB 0.702 19.609 19.000 -0.156 0.000 1.338 88 A HN 0.520 nan 8.150 nan 0.000 0.464 89 T N 1.291 115.770 114.554 -0.125 0.000 2.767 89 T HA 0.587 4.935 4.350 -0.003 0.000 0.288 89 T C -1.361 173.089 174.700 -0.417 0.000 0.963 89 T CA 0.524 62.493 62.100 -0.217 0.000 1.019 89 T CB -0.077 68.587 68.868 -0.340 0.000 0.923 89 T HN 0.325 nan 8.240 nan 0.000 0.468 90 Y N 2.650 122.806 120.300 -0.239 0.000 2.331 90 Y HA 0.577 5.125 4.550 -0.003 0.000 0.338 90 Y C -0.309 175.547 175.900 -0.073 0.000 0.992 90 Y CA -1.233 56.856 58.100 -0.019 0.000 1.121 90 Y CB 0.798 39.348 38.460 0.150 0.000 1.184 90 Y HN 0.528 nan 8.280 nan 0.000 0.469 91 F N 2.127 122.300 119.950 0.372 0.000 2.522 91 F HA 0.641 5.167 4.527 -0.001 0.000 0.324 91 F C -0.127 175.593 175.800 -0.133 0.000 1.077 91 F CA -1.269 56.854 58.000 0.205 0.000 0.944 91 F CB 1.335 40.556 39.000 0.367 0.000 1.175 91 F HN 0.519 nan 8.300 nan 0.000 0.468 92 c N 0.996 119.433 118.600 -0.271 0.000 2.493 92 c HA 1.018 5.586 4.570 -0.003 0.000 0.326 92 c C -0.335 173.432 174.090 -0.538 0.000 1.200 92 c CA -0.695 55.125 56.329 -0.849 0.000 1.739 92 c CB 0.460 42.123 42.510 -1.411 0.000 2.300 92 c HN 1.126 nan 8.230 nan 0.000 0.500 93 A N 1.447 123.862 122.820 -0.674 0.000 2.566 93 A HA 0.786 5.104 4.320 -0.003 0.000 0.292 93 A C -1.171 176.114 177.584 -0.498 0.000 1.112 93 A CA -0.333 51.292 52.037 -0.687 0.000 0.707 93 A CB 1.179 19.350 19.000 -1.382 0.000 1.302 93 A HN 1.185 nan 8.150 nan 0.000 0.409 94 H N 1.305 120.066 119.070 -0.514 0.000 2.463 94 H HA 0.592 5.145 4.556 -0.004 0.000 0.332 94 H C -0.761 174.301 175.328 -0.444 0.000 1.127 94 H CA -0.263 55.460 56.048 -0.541 0.000 1.238 94 H CB 1.035 30.407 29.762 -0.650 0.000 1.478 94 H HN 0.712 nan 8.280 nan 0.000 0.499 95 R N 4.776 124.730 120.500 -0.910 0.000 2.439 95 R HA 0.300 4.638 4.340 -0.003 0.000 0.310 95 R C -0.345 175.560 176.300 -0.659 0.000 0.955 95 R CA -0.801 54.973 56.100 -0.544 0.000 0.853 95 R CB 1.090 31.190 30.300 -0.334 0.000 1.171 95 R HN 0.745 nan 8.270 nan 0.000 0.449 96 R N 1.390 121.718 120.500 -0.287 0.000 2.734 96 R HA 0.134 4.472 4.340 -0.003 0.000 0.266 96 R C 0.471 176.674 176.300 -0.162 0.000 1.044 96 R CA 0.370 56.387 56.100 -0.138 0.000 1.128 96 R CB 0.685 30.982 30.300 -0.004 0.000 1.010 96 R HN 0.703 nan 8.270 nan 0.000 0.461 97 G N 1.860 110.576 108.800 -0.140 0.000 2.488 97 G HA2 0.381 4.339 3.960 -0.003 0.000 0.318 97 G HA3 0.381 4.339 3.960 -0.003 0.000 0.318 97 G C -2.448 172.381 174.900 -0.117 0.000 1.188 97 G CA -1.514 43.468 45.100 -0.196 0.000 0.944 97 G HN 0.319 nan 8.290 nan 0.000 0.495 98 P HA 0.058 nan 4.420 nan 0.000 0.258 98 P C 0.590 177.936 177.300 0.078 0.000 1.187 98 P CA 0.298 63.395 63.100 -0.005 0.000 0.767 98 P CB 0.453 32.188 31.700 0.059 0.000 0.770 99 T N 5.264 119.849 114.554 0.052 0.000 3.987 99 T HA -0.043 4.305 4.350 -0.003 0.000 0.260 99 T C 0.480 175.232 174.700 0.086 0.000 0.831 99 T CA 0.303 62.439 62.100 0.061 0.000 2.459 99 T CB -1.103 67.787 68.868 0.037 0.000 1.145 99 T HN 0.136 nan 8.240 nan 0.000 0.503 100 M N 2.932 122.569 119.600 0.062 0.000 2.319 100 M HA 0.182 4.660 4.480 -0.003 0.000 0.343 100 M C 1.213 177.583 176.300 0.115 0.000 1.364 100 M CA -1.027 54.248 55.300 -0.042 0.000 1.292 100 M CB 0.662 33.132 32.600 -0.216 0.000 1.432 100 M HN 0.330 nan 8.290 nan 0.000 0.448 101 D N 2.059 122.503 120.400 0.073 0.000 2.183 101 D HA -0.039 4.599 4.640 -0.003 0.000 0.203 101 D C 0.188 176.573 176.300 0.143 0.000 0.969 101 D CA 0.812 54.879 54.000 0.111 0.000 0.842 101 D CB 0.276 41.110 40.800 0.056 0.000 0.957 101 D HN 0.309 nan 8.370 nan 0.000 0.484 102 V N 0.089 120.052 119.914 0.082 0.000 2.577 102 V HA 0.394 4.512 4.120 -0.003 0.000 0.303 102 V C -1.199 174.945 176.094 0.083 0.000 1.042 102 V CA -1.065 61.300 62.300 0.108 0.000 0.872 102 V CB 1.585 33.383 31.823 -0.042 0.000 0.998 102 V HN 0.039 nan 8.190 nan 0.000 0.423 103 W N 1.811 123.082 121.300 -0.048 0.000 2.639 103 W HA 0.776 5.434 4.660 -0.004 0.000 0.347 103 W C 0.756 177.287 176.519 0.020 0.000 1.067 103 W CA -0.490 56.828 57.345 -0.044 0.000 1.218 103 W CB 1.507 30.890 29.460 -0.128 0.000 1.393 103 W HN 0.786 nan 8.180 nan 0.000 0.557 104 G N 0.372 109.343 108.800 0.285 0.000 2.616 104 G HA2 0.232 4.190 3.960 -0.003 0.000 0.268 104 G HA3 0.232 4.190 3.960 -0.003 0.000 0.268 104 G C 0.610 175.726 174.900 0.360 0.000 1.213 104 G CA -0.402 44.848 45.100 0.249 0.000 0.926 104 G HN 0.643 nan 8.290 nan 0.000 0.523 105 Q N -0.753 119.211 119.800 0.273 0.000 2.230 105 Q HA 0.281 4.619 4.340 -0.003 0.000 0.202 105 Q C 1.025 177.249 176.000 0.373 0.000 0.963 105 Q CA 0.707 56.675 55.803 0.276 0.000 0.866 105 Q CB -0.138 28.699 28.738 0.165 0.000 0.931 105 Q HN 1.539 nan 8.270 nan 0.000 0.452 106 G N 1.351 110.322 108.800 0.286 0.000 2.788 106 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.686 106 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.686 106 G C -1.266 173.606 174.900 -0.046 0.000 1.147 106 G CA -0.268 44.803 45.100 -0.049 0.000 0.755 106 G HN 0.441 nan 8.290 nan 0.000 0.634 107 I N 1.250 121.798 120.570 -0.036 0.000 2.433 107 I HA 0.671 4.839 4.170 -0.003 0.000 0.292 107 I C 0.447 176.586 176.117 0.037 0.000 1.001 107 I CA -0.781 60.540 61.300 0.035 0.000 1.119 107 I CB 1.706 39.761 38.000 0.092 0.000 1.289 107 I HN 0.604 nan 8.210 nan 0.000 0.438 108 T N 6.716 121.291 114.554 0.034 0.000 2.780 108 T HA 0.387 4.735 4.350 -0.003 0.000 0.294 108 T C -0.381 174.371 174.700 0.087 0.000 0.949 108 T CA -0.277 61.858 62.100 0.057 0.000 1.074 108 T CB 0.957 69.847 68.868 0.038 0.000 0.910 108 T HN 0.312 nan 8.240 nan 0.000 0.501 109 V N 4.059 124.058 119.914 0.142 0.000 2.487 109 V HA 0.470 4.588 4.120 -0.003 0.000 0.298 109 V C 0.169 176.349 176.094 0.143 0.000 1.028 109 V CA -0.780 61.590 62.300 0.115 0.000 0.860 109 V CB 2.102 33.962 31.823 0.062 0.000 0.991 109 V HN 0.920 nan 8.190 nan 0.000 0.427 110 T N 5.993 120.626 114.554 0.132 0.000 2.792 110 T HA 0.656 5.004 4.350 -0.003 0.000 0.280 110 T C -0.439 174.356 174.700 0.157 0.000 0.990 110 T CA -0.161 62.042 62.100 0.171 0.000 0.960 110 T CB 1.134 70.140 68.868 0.230 0.000 0.939 110 T HN 0.342 nan 8.240 nan 0.000 0.439 111 I N 3.100 123.743 120.570 0.121 0.000 2.307 111 I HA 0.528 4.696 4.170 -0.003 0.000 0.289 111 I C 0.272 176.413 176.117 0.041 0.000 1.021 111 I CA 0.140 61.483 61.300 0.071 0.000 1.224 111 I CB 1.290 39.315 38.000 0.042 0.000 1.376 111 I HN 0.508 nan 8.210 nan 0.000 0.470 112 S N 2.811 118.518 115.700 0.012 0.000 2.537 112 S HA 0.398 4.866 4.470 -0.003 0.000 0.270 112 S C 0.494 174.981 174.600 -0.188 0.000 1.142 112 S CA -0.333 57.794 58.200 -0.122 0.000 0.870 112 S CB 1.403 64.475 63.200 -0.214 0.000 1.112 112 S HN 0.585 nan 8.310 nan 0.000 0.466 113 S N 1.729 117.301 115.700 -0.214 0.000 2.634 113 S HA 0.221 4.689 4.470 -0.003 0.000 0.221 113 S C 0.498 174.942 174.600 -0.260 0.000 0.952 113 S CA -0.237 57.855 58.200 -0.180 0.000 0.930 113 S CB -0.371 62.751 63.200 -0.130 0.000 0.780 113 S HN 0.629 nan 8.310 nan 0.000 0.498 114 T N 2.704 116.970 114.554 -0.481 0.000 2.910 114 T HA 0.449 4.797 4.350 -0.003 0.000 0.293 114 T C 0.125 174.516 174.700 -0.515 0.000 1.015 114 T CA -0.260 61.469 62.100 -0.619 0.000 1.094 114 T CB 1.386 69.634 68.868 -1.033 0.000 0.968 114 T HN 0.254 nan 8.240 nan 0.000 0.521 115 S N 1.169 116.728 115.700 -0.236 0.000 2.654 115 S HA 0.394 4.862 4.470 -0.003 0.000 0.283 115 S C 0.374 175.068 174.600 0.155 0.000 1.180 115 S CA -0.833 57.355 58.200 -0.020 0.000 1.021 115 S CB 0.951 64.152 63.200 0.001 0.000 1.018 115 S HN 0.724 nan 8.310 nan 0.000 0.532 116 T N 3.006 117.712 114.554 0.254 0.000 2.908 116 T HA 0.150 4.498 4.350 -0.003 0.000 0.301 116 T C 0.009 174.869 174.700 0.267 0.000 1.019 116 T CA 0.585 62.889 62.100 0.339 0.000 1.152 116 T CB -0.187 68.821 68.868 0.233 0.000 0.966 116 T HN 0.473 nan 8.240 nan 0.000 0.540 117 K N 1.787 122.385 120.400 0.331 0.000 2.550 117 K HA 0.519 4.837 4.320 -0.003 0.000 0.252 117 K C 0.039 176.735 176.600 0.161 0.000 0.943 117 K CA -0.740 55.674 56.287 0.211 0.000 0.806 117 K CB 1.536 34.129 32.500 0.155 0.000 1.289 117 K HN 0.716 nan 8.250 nan 0.000 0.435 118 G N 3.520 112.394 108.800 0.123 0.000 2.569 118 G HA2 0.339 4.297 3.960 -0.003 0.000 0.249 118 G HA3 0.339 4.297 3.960 -0.003 0.000 0.249 118 G C -2.401 172.478 174.900 -0.034 0.000 1.216 118 G CA -0.936 44.191 45.100 0.046 0.000 0.845 118 G HN 0.453 nan 8.290 nan 0.000 0.568 119 P HA 0.293 nan 4.420 nan 0.000 0.279 119 P C -0.563 176.668 177.300 -0.115 0.000 1.252 119 P CA -0.440 62.620 63.100 -0.066 0.000 0.811 119 P CB 1.699 33.294 31.700 -0.175 0.000 1.035 120 S N 0.169 115.776 115.700 -0.155 0.000 2.489 120 S HA 0.414 4.882 4.470 -0.003 0.000 0.291 120 S C -0.212 174.048 174.600 -0.565 0.000 1.151 120 S CA -0.586 57.383 58.200 -0.385 0.000 1.082 120 S CB 0.829 63.774 63.200 -0.425 0.000 1.019 120 S HN 0.198 nan 8.310 nan 0.000 0.492 121 V N 4.575 124.119 119.914 -0.617 0.000 2.378 121 V HA 0.511 4.629 4.120 -0.003 0.000 0.288 121 V C -1.089 174.710 176.094 -0.491 0.000 1.016 121 V CA -0.557 61.475 62.300 -0.446 0.000 0.840 121 V CB 0.297 31.974 31.823 -0.242 0.000 0.994 121 V HN 0.711 nan 8.190 nan 0.000 0.431 122 F N 6.174 126.143 119.950 0.031 0.000 2.507 122 F HA 0.685 5.210 4.527 -0.004 0.000 0.327 122 F C -2.042 173.793 175.800 0.058 0.000 1.068 122 F CA -2.847 55.177 58.000 0.040 0.000 0.965 122 F CB 1.736 40.761 39.000 0.042 0.000 1.192 122 F HN 0.270 nan 8.300 nan 0.000 0.476 123 P HA 0.306 nan 4.420 nan 0.000 0.282 123 P C -1.071 176.337 177.300 0.179 0.000 1.249 123 P CA -0.262 62.958 63.100 0.200 0.000 0.806 123 P CB 1.643 33.443 31.700 0.166 0.000 0.984 124 L N 1.936 123.264 121.223 0.174 0.000 2.356 124 L HA 0.451 4.789 4.340 -0.003 0.000 0.264 124 L C 0.704 177.637 176.870 0.105 0.000 1.029 124 L CA -0.822 54.095 54.840 0.128 0.000 0.897 124 L CB 0.943 43.085 42.059 0.138 0.000 1.256 124 L HN 0.383 nan 8.230 nan 0.000 0.444 125 A N 5.301 128.170 122.820 0.083 0.000 2.425 125 A HA 0.701 5.019 4.320 -0.003 0.000 0.249 125 A C -2.183 175.424 177.584 0.037 0.000 1.084 125 A CA -0.701 51.376 52.037 0.067 0.000 0.781 125 A CB -0.039 18.999 19.000 0.063 0.000 1.019 125 A HN 0.421 nan 8.150 nan 0.000 0.490 126 P HA 0.660 nan 4.420 nan 0.000 0.288 126 P C -0.566 176.740 177.300 0.010 0.000 1.300 126 P CA -0.456 62.645 63.100 0.001 0.000 0.910 126 P CB 2.224 33.904 31.700 -0.033 0.000 1.256 135 T N -0.686 113.857 114.554 -0.019 0.000 2.794 135 T HA 0.755 5.103 4.350 -0.003 0.000 0.280 135 T C 0.217 174.894 174.700 -0.039 0.000 0.987 135 T CA 0.496 62.577 62.100 -0.032 0.000 0.993 135 T CB 0.920 69.770 68.868 -0.031 0.000 0.939 135 T HN 1.620 nan 8.240 nan 0.000 0.449 136 A N 3.136 125.919 122.820 -0.062 0.000 2.355 136 A HA 0.920 5.238 4.320 -0.003 0.000 0.324 136 A C -0.218 177.298 177.584 -0.112 0.000 1.117 136 A CA -0.719 51.275 52.037 -0.072 0.000 0.785 136 A CB 1.308 20.266 19.000 -0.069 0.000 1.254 136 A HN 1.189 nan 8.150 nan 0.000 0.453 137 A N 0.881 123.646 122.820 -0.093 0.000 2.355 137 A HA 0.853 5.171 4.320 -0.003 0.000 0.324 137 A C -0.689 176.824 177.584 -0.117 0.000 1.117 137 A CA -0.424 51.547 52.037 -0.110 0.000 0.785 137 A CB 0.708 19.680 19.000 -0.046 0.000 1.254 137 A HN 2.058 nan 8.150 nan 0.000 0.453 138 L N -1.116 120.006 121.223 -0.170 0.000 2.568 138 L HA 1.068 5.406 4.340 -0.003 0.000 0.257 138 L C -0.091 176.725 176.870 -0.091 0.000 1.024 138 L CA 0.110 54.881 54.840 -0.115 0.000 0.854 138 L CB 1.389 43.348 42.059 -0.166 0.000 1.460 138 L HN 1.473 nan 8.230 nan 0.000 0.409 139 G N -1.255 107.617 108.800 0.120 0.000 2.490 139 G HA2 0.565 4.523 3.960 -0.003 0.000 0.308 139 G HA3 0.565 4.523 3.960 -0.003 0.000 0.308 139 G C -2.012 173.177 174.900 0.482 0.000 1.286 139 G CA -0.250 45.067 45.100 0.362 0.000 0.825 139 G HN 0.829 nan 8.290 nan 0.000 0.479 140 c N -0.488 118.386 118.600 0.457 0.000 2.547 140 c HA 0.712 5.280 4.570 -0.003 0.000 0.313 140 c C -0.602 173.613 174.090 0.208 0.000 1.191 140 c CA -0.546 55.934 56.329 0.252 0.000 1.474 140 c CB 0.807 43.360 42.510 0.071 0.000 2.081 140 c HN 0.790 nan 8.230 nan 0.000 0.476 141 L N 4.545 125.884 121.223 0.193 0.000 2.262 141 L HA 0.646 4.984 4.340 -0.003 0.000 0.288 141 L C -0.565 176.398 176.870 0.155 0.000 1.035 141 L CA 0.185 55.148 54.840 0.205 0.000 0.820 141 L CB 1.042 43.259 42.059 0.263 0.000 1.204 141 L HN 0.511 nan 8.230 nan 0.000 0.424 142 V N 5.982 125.972 119.914 0.127 0.000 2.304 142 V HA 0.384 4.502 4.120 -0.003 0.000 0.262 142 V C 0.240 176.457 176.094 0.205 0.000 1.061 142 V CA -0.529 61.808 62.300 0.062 0.000 0.872 142 V CB 0.475 32.285 31.823 -0.021 0.000 1.077 142 V HN 0.759 nan 8.190 nan 0.000 0.480 143 K N 2.850 123.357 120.400 0.178 0.000 2.208 143 K HA 0.411 4.729 4.320 -0.003 0.000 0.247 143 K C -0.449 176.287 176.600 0.226 0.000 0.953 143 K CA -0.592 55.844 56.287 0.249 0.000 0.837 143 K CB 1.052 33.739 32.500 0.311 0.000 1.131 143 K HN 0.589 nan 8.250 nan 0.000 0.431 144 D N 1.991 122.502 120.400 0.185 0.000 2.812 144 D HA -0.229 4.409 4.640 -0.003 0.000 0.237 144 D C -1.119 175.268 176.300 0.144 0.000 1.162 144 D CA 1.273 55.342 54.000 0.115 0.000 0.740 144 D CB -1.389 39.473 40.800 0.104 0.000 1.000 144 D HN 0.486 nan 8.370 nan 0.000 0.416 145 Y N -1.540 118.791 120.300 0.052 0.000 2.630 145 Y HA 0.819 5.367 4.550 -0.004 0.000 0.337 145 Y C -0.883 175.140 175.900 0.204 0.000 1.051 145 Y CA -1.826 56.243 58.100 -0.052 0.000 1.121 145 Y CB 1.578 39.822 38.460 -0.359 0.000 1.299 145 Y HN -0.038 nan 8.280 nan 0.000 0.498 146 F N 2.574 122.607 119.950 0.139 0.000 2.680 146 F HA 0.570 5.095 4.527 -0.003 0.000 0.315 146 F C -3.136 172.915 175.800 0.417 0.000 1.099 146 F CA -1.688 56.469 58.000 0.263 0.000 1.033 146 F CB 2.184 41.257 39.000 0.122 0.000 1.285 146 F HN 0.479 nan 8.300 nan 0.000 0.457 147 P HA 0.286 nan 4.420 nan 0.000 0.314 147 P C -0.960 176.279 177.300 -0.101 0.000 1.306 147 P CA -0.302 62.315 63.100 -0.805 0.000 0.782 147 P CB 1.359 32.486 31.700 -0.955 0.000 1.337 148 E N 0.256 120.269 120.200 -0.311 0.000 2.408 148 E HA 0.188 4.536 4.350 -0.003 0.000 0.259 148 E C -1.713 174.834 176.600 -0.088 0.000 1.110 148 E CA -0.706 55.572 56.400 -0.203 0.000 0.929 148 E CB -0.245 29.210 29.700 -0.408 0.000 0.971 148 E HN 0.436 nan 8.360 nan 0.000 0.438 149 P HA 0.427 nan 4.420 nan 0.000 0.309 149 P C -1.153 176.156 177.300 0.014 0.000 1.302 149 P CA -0.602 62.485 63.100 -0.021 0.000 0.835 149 P CB 1.680 33.347 31.700 -0.054 0.000 1.324 150 V N -0.776 119.102 119.914 -0.060 0.000 3.049 150 V HA 0.656 4.774 4.120 -0.003 0.000 0.309 150 V C -0.966 175.058 176.094 -0.117 0.000 1.148 150 V CA -0.428 61.783 62.300 -0.148 0.000 0.990 150 V CB 2.142 33.678 31.823 -0.479 0.000 1.039 150 V HN 0.930 nan 8.190 nan 0.000 0.430 151 T N 2.407 116.893 114.554 -0.112 0.000 2.856 151 T HA 0.850 5.198 4.350 -0.003 0.000 0.283 151 T C -0.997 173.638 174.700 -0.108 0.000 1.008 151 T CA -0.698 61.351 62.100 -0.086 0.000 0.997 151 T CB 1.619 70.445 68.868 -0.070 0.000 0.992 151 T HN 0.752 nan 8.240 nan 0.000 0.454 152 V N 2.511 122.372 119.914 -0.087 0.000 2.638 152 V HA 0.791 4.909 4.120 -0.003 0.000 0.306 152 V C -0.112 175.919 176.094 -0.105 0.000 1.052 152 V CA -0.773 61.447 62.300 -0.133 0.000 0.885 152 V CB 1.719 33.485 31.823 -0.095 0.000 0.999 152 V HN 1.313 nan 8.190 nan 0.000 0.424 153 S N 2.423 118.007 115.700 -0.194 0.000 2.661 153 S HA 0.846 5.314 4.470 -0.003 0.000 0.285 153 S C -1.814 172.638 174.600 -0.247 0.000 1.138 153 S CA -0.824 57.324 58.200 -0.087 0.000 0.855 153 S CB 1.996 65.171 63.200 -0.041 0.000 1.136 153 S HN 0.526 nan 8.310 nan 0.000 0.484 154 W N 0.790 122.100 121.300 0.017 0.000 2.656 154 W HA 0.554 5.212 4.660 -0.004 0.000 0.327 154 W C -0.242 176.299 176.519 0.037 0.000 1.041 154 W CA -0.197 57.172 57.345 0.041 0.000 1.229 154 W CB 0.933 30.430 29.460 0.062 0.000 1.397 154 W HN 0.849 nan 8.180 nan 0.000 0.479 155 N N 1.857 120.694 118.700 0.227 0.000 2.725 155 N HA -0.236 4.502 4.740 -0.003 0.000 0.251 155 N C 0.117 175.668 175.510 0.067 0.000 1.031 155 N CA 1.591 54.720 53.050 0.130 0.000 0.720 155 N CB -1.696 36.878 38.487 0.145 0.000 0.930 155 N HN 0.518 nan 8.380 nan 0.000 0.543 156 S N -2.695 113.021 115.700 0.028 0.000 3.587 156 S HA -0.139 4.329 4.470 -0.003 0.000 0.337 156 S C 1.415 176.028 174.600 0.021 0.000 1.119 156 S CA 1.764 59.967 58.200 0.006 0.000 0.976 156 S CB -1.561 61.638 63.200 -0.001 0.000 0.922 156 S HN 1.668 nan 8.310 nan 0.000 0.503 157 G N -0.378 108.451 108.800 0.048 0.000 2.199 157 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.254 157 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.254 157 G C 0.872 175.808 174.900 0.060 0.000 0.982 157 G CA 0.874 46.006 45.100 0.053 0.000 0.632 157 G HN 1.731 nan 8.290 nan 0.000 0.529 158 A N -0.563 122.295 122.820 0.063 0.000 2.066 158 A HA 0.538 4.856 4.320 -0.003 0.000 0.218 158 A C 1.219 178.846 177.584 0.071 0.000 1.157 158 A CA 1.246 53.315 52.037 0.053 0.000 0.670 158 A CB 0.083 19.107 19.000 0.039 0.000 0.804 158 A HN 0.949 nan 8.150 nan 0.000 0.453 159 L N 0.972 122.267 121.223 0.119 0.000 2.280 159 L HA 0.329 4.667 4.340 -0.003 0.000 0.287 159 L C 0.951 177.886 176.870 0.107 0.000 1.023 159 L CA 0.316 55.232 54.840 0.126 0.000 0.819 159 L CB 1.690 43.877 42.059 0.214 0.000 1.212 159 L HN 0.467 nan 8.230 nan 0.000 0.420 160 T N -1.465 113.113 114.554 0.041 0.000 3.057 160 T HA 0.042 4.390 4.350 -0.003 0.000 0.254 160 T C 0.894 175.563 174.700 -0.052 0.000 0.965 160 T CA -0.024 62.083 62.100 0.012 0.000 0.978 160 T CB 0.213 69.088 68.868 0.012 0.000 1.169 160 T HN 0.397 nan 8.240 nan 0.000 0.489 161 S N 0.977 116.644 115.700 -0.055 0.000 2.533 161 S HA 0.437 4.905 4.470 -0.003 0.000 0.282 161 S C 1.598 176.108 174.600 -0.150 0.000 1.304 161 S CA 0.766 58.913 58.200 -0.088 0.000 1.063 161 S CB -0.456 62.710 63.200 -0.056 0.000 0.881 161 S HN 1.494 nan 8.310 nan 0.000 0.493 162 G N 2.936 111.610 108.800 -0.212 0.000 2.179 162 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.260 162 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.260 162 G C 0.074 174.720 174.900 -0.423 0.000 0.977 162 G CA 0.113 45.040 45.100 -0.289 0.000 0.641 162 G HN 1.004 nan 8.290 nan 0.000 0.533 163 V N 0.616 120.293 119.914 -0.395 0.000 2.546 163 V HA 0.547 4.665 4.120 -0.003 0.000 0.284 163 V C 0.278 176.114 176.094 -0.430 0.000 1.050 163 V CA -0.191 61.902 62.300 -0.346 0.000 0.981 163 V CB 1.259 32.999 31.823 -0.139 0.000 0.990 163 V HN 0.411 nan 8.190 nan 0.000 0.474 164 H N 1.468 120.468 119.070 -0.117 0.000 2.970 164 H HA 0.387 4.941 4.556 -0.003 0.000 0.315 164 H C -0.444 174.739 175.328 -0.241 0.000 0.992 164 H CA -0.415 55.479 56.048 -0.257 0.000 1.363 164 H CB 1.393 30.922 29.762 -0.388 0.000 1.532 164 H HN 0.616 nan 8.280 nan 0.000 0.514 165 T N 4.667 119.185 114.554 -0.060 0.000 2.753 165 T HA 0.216 4.564 4.350 -0.003 0.000 0.297 165 T C -0.077 174.587 174.700 -0.060 0.000 0.981 165 T CA -0.531 61.597 62.100 0.047 0.000 0.956 165 T CB -0.088 68.840 68.868 0.099 0.000 0.936 165 T HN 0.216 nan 8.240 nan 0.000 0.463 166 F N 3.705 123.729 119.950 0.124 0.000 2.406 166 F HA 0.366 4.891 4.527 -0.003 0.000 0.327 166 F C -1.602 174.251 175.800 0.089 0.000 1.153 166 F CA -2.274 55.782 58.000 0.093 0.000 1.218 166 F CB -0.127 38.925 39.000 0.085 0.000 1.215 166 F HN 0.331 nan 8.300 nan 0.000 0.570 167 P HA 0.186 nan 4.420 nan 0.000 0.268 167 P C -0.958 176.465 177.300 0.206 0.000 1.205 167 P CA -0.228 62.980 63.100 0.180 0.000 0.771 167 P CB 0.551 32.341 31.700 0.150 0.000 0.858 168 A N 2.769 125.696 122.820 0.178 0.000 2.386 168 A HA 0.468 4.786 4.320 -0.003 0.000 0.248 168 A C 0.089 177.818 177.584 0.242 0.000 1.082 168 A CA -0.259 51.912 52.037 0.223 0.000 0.789 168 A CB 0.019 19.139 19.000 0.200 0.000 1.025 168 A HN 0.463 nan 8.150 nan 0.000 0.490 169 V N 0.175 120.234 119.914 0.242 0.000 2.581 169 V HA 0.678 4.796 4.120 -0.003 0.000 0.303 169 V C -0.372 175.819 176.094 0.161 0.000 1.041 169 V CA -1.016 61.394 62.300 0.183 0.000 0.907 169 V CB 1.258 33.140 31.823 0.098 0.000 0.994 169 V HN 0.836 nan 8.190 nan 0.000 0.442 170 L N 4.379 125.628 121.223 0.043 0.000 2.278 170 L HA 0.473 4.811 4.340 -0.003 0.000 0.287 170 L C 0.413 177.194 176.870 -0.148 0.000 1.072 170 L CA 0.513 55.191 54.840 -0.269 0.000 0.819 170 L CB 0.666 42.539 42.059 -0.309 0.000 1.176 170 L HN 0.903 nan 8.230 nan 0.000 0.435 171 Q N 1.831 121.536 119.800 -0.158 0.000 2.396 171 Q HA 0.180 4.518 4.340 -0.003 0.000 0.221 171 Q C 1.265 177.206 176.000 -0.097 0.000 1.025 171 Q CA 0.364 56.113 55.803 -0.090 0.000 0.946 171 Q CB 0.743 29.442 28.738 -0.065 0.000 1.224 171 Q HN 0.816 nan 8.270 nan 0.000 0.539 172 S N -0.783 114.879 115.700 -0.065 0.000 2.474 172 S HA -0.155 4.312 4.470 -0.003 0.000 0.235 172 S C 1.746 176.302 174.600 -0.074 0.000 0.997 172 S CA 1.108 59.271 58.200 -0.061 0.000 0.949 172 S CB -0.288 62.887 63.200 -0.041 0.000 0.766 172 S HN 0.653 nan 8.310 nan 0.000 0.517 173 S N 0.638 116.291 115.700 -0.079 0.000 2.522 173 S HA 0.356 4.824 4.470 -0.003 0.000 0.227 173 S C 1.724 176.247 174.600 -0.129 0.000 0.986 173 S CA 0.682 58.831 58.200 -0.085 0.000 0.929 173 S CB -0.778 62.383 63.200 -0.065 0.000 0.769 173 S HN 1.491 nan 8.310 nan 0.000 0.529 174 G N 0.374 109.078 108.800 -0.159 0.000 2.175 174 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.244 174 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.244 174 G C -0.123 174.624 174.900 -0.256 0.000 0.982 174 G CA 0.212 45.177 45.100 -0.225 0.000 0.641 174 G HN 0.534 nan 8.290 nan 0.000 0.527 175 L N -0.036 121.072 121.223 -0.193 0.000 2.331 175 L HA 0.692 5.030 4.340 -0.003 0.000 0.275 175 L C 0.543 177.263 176.870 -0.250 0.000 1.022 175 L CA -1.508 53.255 54.840 -0.130 0.000 0.812 175 L CB 0.976 43.004 42.059 -0.053 0.000 1.257 175 L HN 0.062 nan 8.230 nan 0.000 0.435 176 Y N 0.393 120.520 120.300 -0.288 0.000 2.326 176 Y HA 0.402 4.950 4.550 -0.004 0.000 0.324 176 Y C 0.574 176.258 175.900 -0.360 0.000 1.291 176 Y CA 0.071 57.890 58.100 -0.469 0.000 1.348 176 Y CB 1.653 39.515 38.460 -0.996 0.000 1.294 176 Y HN 0.451 nan 8.280 nan 0.000 0.525 177 S N 2.267 118.025 115.700 0.096 0.000 2.603 177 S HA 0.703 5.171 4.470 -0.003 0.000 0.274 177 S C -1.981 172.783 174.600 0.274 0.000 1.168 177 S CA -0.672 57.657 58.200 0.215 0.000 0.963 177 S CB 0.330 63.614 63.200 0.139 0.000 1.078 177 S HN 0.581 nan 8.310 nan 0.000 0.477 178 L N 2.357 123.780 121.223 0.333 0.000 2.415 178 L HA 1.013 5.351 4.340 -0.003 0.000 0.256 178 L C -0.645 176.364 176.870 0.232 0.000 1.010 178 L CA -0.518 54.487 54.840 0.275 0.000 0.826 178 L CB 1.604 43.843 42.059 0.301 0.000 1.405 178 L HN 0.597 nan 8.230 nan 0.000 0.410 179 S N 0.452 116.302 115.700 0.250 0.000 2.566 179 S HA 0.893 5.361 4.470 -0.003 0.000 0.298 179 S C -0.532 174.317 174.600 0.415 0.000 1.083 179 S CA -0.418 57.944 58.200 0.270 0.000 0.978 179 S CB 1.561 64.860 63.200 0.165 0.000 1.073 179 S HN 1.118 nan 8.310 nan 0.000 0.491 180 S N 0.953 116.895 115.700 0.403 0.000 2.614 180 S HA 0.710 5.178 4.470 -0.003 0.000 0.288 180 S C -0.678 174.236 174.600 0.523 0.000 1.137 180 S CA -0.432 58.052 58.200 0.473 0.000 0.992 180 S CB 0.649 64.119 63.200 0.451 0.000 1.026 180 S HN 1.621 nan 8.310 nan 0.000 0.486 181 V N 2.252 122.388 119.914 0.370 0.000 3.074 181 V HA 1.017 5.135 4.120 -0.003 0.000 0.314 181 V C -0.780 175.198 176.094 -0.193 0.000 1.117 181 V CA -0.710 61.668 62.300 0.131 0.000 1.014 181 V CB 1.580 33.532 31.823 0.215 0.000 1.057 181 V HN 0.753 nan 8.190 nan 0.000 0.438 182 V N 0.847 120.500 119.914 -0.435 0.000 2.851 182 V HA 0.672 4.790 4.120 -0.003 0.000 0.307 182 V C -0.446 175.409 176.094 -0.398 0.000 1.129 182 V CA 0.220 62.195 62.300 -0.541 0.000 0.932 182 V CB 2.380 33.632 31.823 -0.951 0.000 1.024 182 V HN 1.284 nan 8.190 nan 0.000 0.426 183 T N 5.216 119.598 114.554 -0.286 0.000 2.795 183 T HA 0.766 5.114 4.350 -0.003 0.000 0.282 183 T C -0.706 173.860 174.700 -0.223 0.000 0.980 183 T CA 0.071 62.048 62.100 -0.206 0.000 1.012 183 T CB 0.970 69.775 68.868 -0.104 0.000 0.936 183 T HN 1.322 nan 8.240 nan 0.000 0.457 184 V N 2.991 122.774 119.914 -0.219 0.000 3.181 184 V HA 0.789 4.907 4.120 -0.003 0.000 0.308 184 V C -3.080 172.957 176.094 -0.094 0.000 1.214 184 V CA -3.068 59.129 62.300 -0.172 0.000 1.053 184 V CB 1.506 33.158 31.823 -0.285 0.000 1.069 184 V HN 0.548 nan 8.190 nan 0.000 0.441 185 P HA 0.229 nan 4.420 nan 0.000 0.271 185 P C 0.964 178.263 177.300 -0.002 0.000 1.220 185 P CA 0.445 63.539 63.100 -0.010 0.000 0.768 185 P CB 1.034 32.742 31.700 0.014 0.000 0.848 186 S N 1.691 117.387 115.700 -0.007 0.000 2.400 186 S HA -0.189 4.279 4.470 -0.003 0.000 0.232 186 S C 1.788 176.401 174.600 0.022 0.000 1.025 186 S CA 1.546 59.747 58.200 0.001 0.000 0.993 186 S CB -1.342 61.857 63.200 -0.003 0.000 0.808 186 S HN 0.525 nan 8.310 nan 0.000 0.478 187 S N 2.306 118.020 115.700 0.023 0.000 2.447 187 S HA -0.089 4.379 4.470 -0.003 0.000 0.233 187 S C 1.927 176.555 174.600 0.047 0.000 1.006 187 S CA 1.033 59.250 58.200 0.029 0.000 0.957 187 S CB -0.854 62.359 63.200 0.021 0.000 0.773 187 S HN 0.786 nan 8.310 nan 0.000 0.507 188 S N 1.607 117.348 115.700 0.069 0.000 2.527 188 S HA 0.190 4.658 4.470 -0.003 0.000 0.222 188 S C 1.745 176.442 174.600 0.161 0.000 0.985 188 S CA 0.104 58.371 58.200 0.111 0.000 0.921 188 S CB -0.761 62.539 63.200 0.167 0.000 0.772 188 S HN 0.535 nan 8.310 nan 0.000 0.529 189 L N 1.130 122.438 121.223 0.142 0.000 2.043 189 L HA -0.044 4.294 4.340 -0.003 0.000 0.212 189 L C 2.875 179.816 176.870 0.118 0.000 1.075 189 L CA 1.498 56.434 54.840 0.160 0.000 0.752 189 L CB -1.136 40.975 42.059 0.088 0.000 0.891 189 L HN 0.573 nan 8.230 nan 0.000 0.432 190 G N -1.497 107.347 108.800 0.073 0.000 2.650 190 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.214 190 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.214 190 G C 1.554 176.473 174.900 0.033 0.000 1.136 190 G CA 1.086 46.215 45.100 0.049 0.000 0.789 190 G HN 0.484 nan 8.290 nan 0.000 0.536 191 T N -2.932 111.639 114.554 0.028 0.000 3.098 191 T HA 0.210 4.558 4.350 -0.003 0.000 0.246 191 T C 1.032 175.707 174.700 -0.041 0.000 0.983 191 T CA 0.087 62.186 62.100 -0.001 0.000 1.094 191 T CB 0.020 68.888 68.868 0.000 0.000 1.035 191 T HN 0.134 nan 8.240 nan 0.000 0.456 192 Q N 3.334 123.095 119.800 -0.066 0.000 2.340 192 Q HA 0.465 4.803 4.340 -0.003 0.000 0.249 192 Q C -0.342 175.434 176.000 -0.372 0.000 0.957 192 Q CA 0.025 55.689 55.803 -0.232 0.000 0.882 192 Q CB 0.961 29.522 28.738 -0.295 0.000 1.235 192 Q HN 0.609 nan 8.270 nan 0.000 0.439 193 T N 0.716 115.002 114.554 -0.448 0.000 2.895 193 T HA 0.626 4.974 4.350 -0.003 0.000 0.283 193 T C -1.025 173.349 174.700 -0.543 0.000 1.014 193 T CA -0.566 61.336 62.100 -0.331 0.000 1.037 193 T CB 0.602 69.396 68.868 -0.124 0.000 1.006 193 T HN 0.429 nan 8.240 nan 0.000 0.468 194 Y N 0.416 120.792 120.300 0.127 0.000 2.338 194 Y HA 0.565 5.113 4.550 -0.003 0.000 0.333 194 Y C 0.256 176.332 175.900 0.294 0.000 0.968 194 Y CA -0.810 57.429 58.100 0.232 0.000 1.123 194 Y CB 2.413 40.991 38.460 0.198 0.000 1.165 194 Y HN 0.782 nan 8.280 nan 0.000 0.452 195 T N 2.695 117.489 114.554 0.400 0.000 2.879 195 T HA 0.396 4.744 4.350 -0.003 0.000 0.290 195 T C -0.651 173.971 174.700 -0.131 0.000 0.993 195 T CA -0.753 61.432 62.100 0.142 0.000 0.975 195 T CB 0.394 69.288 68.868 0.044 0.000 0.981 195 T HN 0.772 nan 8.240 nan 0.000 0.439 196 c N 2.910 121.172 118.600 -0.564 0.000 2.388 196 c HA 0.706 5.274 4.570 -0.003 0.000 0.362 196 c C 0.044 173.816 174.090 -0.530 0.000 1.266 196 c CA -1.151 54.517 56.329 -1.102 0.000 2.028 196 c CB -1.054 40.567 42.510 -1.482 0.000 2.440 196 c HN 0.877 nan 8.230 nan 0.000 0.547 197 N N 1.993 120.425 118.700 -0.448 0.000 2.469 197 N HA 0.540 5.278 4.740 -0.003 0.000 0.253 197 N C -0.891 174.475 175.510 -0.241 0.000 0.970 197 N CA -0.425 52.471 53.050 -0.256 0.000 0.940 197 N CB 1.599 39.984 38.487 -0.170 0.000 1.128 197 N HN 0.647 nan 8.380 nan 0.000 0.503 198 V N 2.141 121.931 119.914 -0.207 0.000 2.427 198 V HA 0.389 4.507 4.120 -0.003 0.000 0.286 198 V C -0.112 175.902 176.094 -0.134 0.000 1.034 198 V CA -0.792 61.398 62.300 -0.183 0.000 0.893 198 V CB 1.339 33.045 31.823 -0.194 0.000 0.982 198 V HN 0.761 nan 8.190 nan 0.000 0.452 199 N N 2.021 120.650 118.700 -0.119 0.000 2.480 199 N HA 0.294 5.032 4.740 -0.003 0.000 0.289 199 N C -1.066 174.410 175.510 -0.057 0.000 1.073 199 N CA -0.551 52.450 53.050 -0.081 0.000 0.885 199 N CB 0.878 39.318 38.487 -0.078 0.000 1.421 199 N HN 0.913 nan 8.380 nan 0.000 0.503 200 H N 4.949 123.933 119.070 -0.144 0.000 2.643 200 H HA 0.179 4.733 4.556 -0.003 0.000 0.259 200 H C 0.421 175.704 175.328 -0.075 0.000 1.298 200 H CA -0.535 55.429 56.048 -0.139 0.000 1.301 200 H CB 0.707 30.382 29.762 -0.144 0.000 1.422 200 H HN 0.566 nan 8.280 nan 0.000 0.521 201 K N 2.842 123.090 120.400 -0.253 0.000 2.074 201 K HA -0.113 4.205 4.320 -0.003 0.000 0.209 201 K C -0.997 175.431 176.600 -0.286 0.000 1.048 201 K CA 1.013 57.170 56.287 -0.217 0.000 0.926 201 K CB -1.173 31.231 32.500 -0.159 0.000 0.713 201 K HN 0.520 nan 8.250 nan 0.000 0.444 202 P HA -0.135 nan 4.420 nan 0.000 0.217 202 P C 1.215 178.398 177.300 -0.196 0.000 1.148 202 P CA 1.738 64.618 63.100 -0.367 0.000 0.828 202 P CB -0.006 31.406 31.700 -0.479 0.000 0.783 203 S N -3.162 112.425 115.700 -0.189 0.000 2.539 203 S HA 0.144 4.612 4.470 -0.003 0.000 0.221 203 S C 0.400 175.024 174.600 0.039 0.000 0.987 203 S CA -0.256 57.990 58.200 0.077 0.000 0.929 203 S CB -1.181 62.221 63.200 0.336 0.000 0.832 203 S HN 0.093 nan 8.310 nan 0.000 0.492 204 N N 0.817 119.500 118.700 -0.029 0.000 2.740 204 N HA -0.130 4.608 4.740 -0.003 0.000 0.248 204 N C -1.133 174.381 175.510 0.006 0.000 1.062 204 N CA 1.002 54.040 53.050 -0.020 0.000 0.704 204 N CB -1.820 36.660 38.487 -0.012 0.000 0.968 204 N HN 0.398 nan 8.380 nan 0.000 0.547 205 T N 0.771 115.345 114.554 0.032 0.000 2.772 205 T HA 0.363 4.711 4.350 -0.003 0.000 0.288 205 T C 0.066 174.765 174.700 -0.002 0.000 0.994 205 T CA -0.511 61.609 62.100 0.033 0.000 0.951 205 T CB 1.471 70.386 68.868 0.078 0.000 0.933 205 T HN 0.050 nan 8.240 nan 0.000 0.447 206 K N 2.466 122.850 120.400 -0.027 0.000 2.292 206 K HA 0.756 5.074 4.320 -0.003 0.000 0.257 206 K C -1.226 175.336 176.600 -0.063 0.000 0.940 206 K CA -0.821 55.436 56.287 -0.050 0.000 0.811 206 K CB 2.299 34.770 32.500 -0.048 0.000 1.120 206 K HN 0.291 nan 8.250 nan 0.000 0.428 207 V N 2.285 122.147 119.914 -0.088 0.000 2.760 207 V HA 0.261 4.379 4.120 -0.003 0.000 0.309 207 V C -1.243 174.782 176.094 -0.115 0.000 1.077 207 V CA -0.997 61.244 62.300 -0.098 0.000 0.910 207 V CB 2.258 34.009 31.823 -0.119 0.000 1.008 207 V HN 0.716 nan 8.190 nan 0.000 0.424 208 D N 3.275 123.617 120.400 -0.097 0.000 2.440 208 D HA 0.426 5.064 4.640 -0.003 0.000 0.239 208 D C -0.522 175.725 176.300 -0.087 0.000 1.084 208 D CA -0.508 53.430 54.000 -0.102 0.000 0.843 208 D CB 2.228 42.984 40.800 -0.072 0.000 1.097 208 D HN 0.389 nan 8.370 nan 0.000 0.531 209 K N 2.110 122.443 120.400 -0.111 0.000 2.367 209 K HA 0.304 4.622 4.320 -0.003 0.000 0.263 209 K C -0.531 176.059 176.600 -0.016 0.000 1.000 209 K CA -0.839 55.410 56.287 -0.063 0.000 0.891 209 K CB 0.863 33.318 32.500 -0.075 0.000 1.117 209 K HN 0.111 nan 8.250 nan 0.000 0.443 210 R N 2.986 123.504 120.500 0.029 0.000 2.340 210 R HA 0.389 4.727 4.340 -0.003 0.000 0.300 210 R C -1.303 175.074 176.300 0.128 0.000 1.069 210 R CA -0.337 55.814 56.100 0.084 0.000 0.984 210 R CB 0.752 31.090 30.300 0.063 0.000 1.003 210 R HN 0.344 nan 8.270 nan 0.000 0.459 211 V N 5.593 125.634 119.914 0.211 0.000 2.495 211 V HA 0.473 4.591 4.120 -0.003 0.000 0.298 211 V C -0.385 175.834 176.094 0.209 0.000 1.031 211 V CA -0.551 61.882 62.300 0.221 0.000 0.871 211 V CB 1.317 33.326 31.823 0.310 0.000 0.988 211 V HN 1.015 nan 8.190 nan 0.000 0.432 212 E N 4.031 124.322 120.200 0.151 0.000 2.449 212 E HA 0.612 4.960 4.350 -0.003 0.000 0.278 212 E C -3.021 173.635 176.600 0.093 0.000 0.992 212 E CA -2.143 54.335 56.400 0.130 0.000 0.807 212 E CB 1.253 31.021 29.700 0.113 0.000 1.350 212 E HN 0.344 nan 8.360 nan 0.000 0.462 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.132 63.100 0.053 0.000 0.800 213 P CB 0.000 31.728 31.700 0.047 0.000 0.726