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 1u92_1_B DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPXXXX XXXXAAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKS 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 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.116 56.100 0.027 0.000 0.921 1 R CB 0.000 30.316 30.300 0.027 0.000 0.687 2 I N 3.938 124.527 120.570 0.032 0.000 2.353 2 I HA 0.346 4.516 4.170 0.001 0.000 0.293 2 I C 0.293 176.459 176.117 0.082 0.000 0.992 2 I CA -0.358 60.981 61.300 0.065 0.000 1.268 2 I CB 1.890 39.852 38.000 -0.064 0.000 1.387 2 I HN 0.666 nan 8.210 nan 0.000 0.478 3 T N 4.264 118.895 114.554 0.129 0.000 2.909 3 T HA 0.795 5.146 4.350 0.001 0.000 0.299 3 T C -0.860 173.945 174.700 0.174 0.000 1.073 3 T CA -0.810 61.362 62.100 0.121 0.000 0.999 3 T CB 1.997 70.917 68.868 0.087 0.000 1.098 3 T HN 0.259 nan 8.240 nan 0.000 0.477 4 L N 1.106 122.424 121.223 0.160 0.000 2.371 4 L HA 0.808 5.149 4.340 0.001 0.000 0.262 4 L C -0.458 176.488 176.870 0.127 0.000 1.006 4 L CA -0.773 54.169 54.840 0.170 0.000 0.818 4 L CB 2.434 44.575 42.059 0.135 0.000 1.354 4 L HN 0.882 nan 8.230 nan 0.000 0.415 5 K N 1.194 121.661 120.400 0.111 0.000 2.553 5 K HA 0.547 4.868 4.320 0.001 0.000 0.250 5 K C -1.438 175.228 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.747 34.298 32.500 0.084 0.000 1.243 5 K HN 0.551 nan 8.250 nan 0.000 0.435 6 E N 1.193 121.476 120.200 0.137 0.000 2.301 6 E HA 0.319 4.670 4.350 0.001 0.000 0.275 6 E C -0.888 175.810 176.600 0.163 0.000 1.030 6 E CA -0.283 56.240 56.400 0.205 0.000 0.852 6 E CB 1.625 31.493 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.480 116.280 115.700 0.166 0.000 2.564 7 S HA 0.944 5.415 4.470 0.001 0.000 0.274 7 S C -0.065 174.575 174.600 0.067 0.000 1.124 7 S CA -0.323 57.934 58.200 0.095 0.000 0.869 7 S CB 2.114 65.354 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.607 109.423 108.800 0.027 0.000 2.343 8 G HA2 0.490 4.451 3.960 0.001 0.000 0.289 8 G HA3 0.490 4.451 3.960 0.001 0.000 0.289 8 G C -3.516 171.374 174.900 -0.016 0.000 1.295 8 G CA -0.591 44.501 45.100 -0.014 0.000 0.869 8 G HN 0.772 nan 8.290 nan 0.000 0.522 9 P HA 0.333 nan 4.420 nan 0.000 0.280 9 P C -2.003 175.293 177.300 -0.007 0.000 1.244 9 P CA -1.311 61.779 63.100 -0.017 0.000 0.784 9 P CB 1.684 33.370 31.700 -0.024 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.015 177.319 177.300 0.056 0.000 1.161 10 P CA 0.765 63.884 63.100 0.032 0.000 0.788 10 P CB 0.461 32.178 31.700 0.027 0.000 0.822 11 L N -0.417 120.843 121.223 0.062 0.000 2.386 11 L HA 0.440 4.780 4.340 0.001 0.000 0.271 11 L C -0.349 176.563 176.870 0.070 0.000 0.993 11 L CA -0.768 54.136 54.840 0.108 0.000 0.819 11 L CB 2.436 44.592 42.059 0.162 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.313 122.267 119.914 0.066 0.000 2.971 12 V HA 0.502 4.622 4.120 0.001 0.000 0.309 12 V C -0.532 175.573 176.094 0.017 0.000 1.130 12 V CA -1.175 61.138 62.300 0.021 0.000 0.964 12 V CB 2.595 34.406 31.823 -0.019 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.224 123.621 120.400 -0.005 0.000 2.118 13 K HA 0.508 4.828 4.320 0.001 0.000 0.267 13 K C -2.687 173.894 176.600 -0.031 0.000 0.991 13 K CA -1.700 54.572 56.287 -0.025 0.000 0.916 13 K CB 1.138 33.619 32.500 -0.031 0.000 1.041 13 K HN 0.340 nan 8.250 nan 0.000 0.455 14 P HA -0.151 nan 4.420 nan 0.000 0.266 14 P C 0.250 177.529 177.300 -0.035 0.000 1.193 14 P CA 0.987 64.066 63.100 -0.036 0.000 0.770 14 P CB 0.388 32.062 31.700 -0.043 0.000 0.836 15 T N -1.984 112.550 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.438 175.116 174.700 -0.036 0.000 1.919 15 T CA 1.122 63.202 62.100 -0.033 0.000 2.973 15 T CB -2.192 66.657 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.321 121.098 119.800 -0.038 0.000 2.500 16 Q HA 0.533 4.874 4.340 0.001 0.000 0.215 16 Q C -0.027 175.941 176.000 -0.053 0.000 1.062 16 Q CA 0.141 55.919 55.803 -0.041 0.000 0.996 16 Q CB 0.508 29.223 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.529 116.047 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.784 4.350 0.001 0.000 0.282 17 T C -0.975 173.668 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.539 69.366 68.868 -0.068 0.000 0.936 17 T HN 0.263 nan 8.240 nan 0.000 0.457 18 L N 3.785 124.929 121.223 -0.132 0.000 2.305 18 L HA 0.615 4.956 4.340 0.001 0.000 0.284 18 L C -0.406 176.338 176.870 -0.210 0.000 1.013 18 L CA 0.083 54.816 54.840 -0.178 0.000 0.819 18 L CB 1.473 43.388 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.621 121.064 114.554 -0.184 0.000 2.786 19 T HA 0.590 4.940 4.350 0.001 0.000 0.283 19 T C -0.451 174.132 174.700 -0.195 0.000 0.992 19 T CA -0.269 61.724 62.100 -0.178 0.000 0.954 19 T CB 0.712 69.516 68.868 -0.106 0.000 0.934 19 T HN 0.443 nan 8.240 nan 0.000 0.440 20 L N 2.912 123.967 121.223 -0.279 0.000 2.346 20 L HA 0.607 4.947 4.340 0.001 0.000 0.276 20 L C 0.116 176.965 176.870 -0.035 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.096 43.787 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.903 115.556 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.846 174.086 174.700 0.387 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.568 70.507 68.868 0.120 0.000 0.950 21 T HN 0.607 nan 8.240 nan 0.000 0.441 22 c N 3.980 122.813 118.600 0.389 0.000 2.281 22 c HA 0.697 5.268 4.570 0.001 0.000 0.323 22 c C 0.094 174.281 174.090 0.161 0.000 1.270 22 c CA -0.396 56.051 56.329 0.198 0.000 1.559 22 c CB -1.146 41.355 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.678 121.428 115.700 0.083 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.663 173.928 174.600 -0.014 0.000 1.116 23 S CA -0.412 57.742 58.200 -0.077 0.000 1.093 23 S CB 0.874 64.027 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.389 119.492 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.193 175.458 175.800 -0.247 0.000 1.077 24 F CA -1.132 56.773 58.000 -0.159 0.000 0.965 24 F CB 1.095 39.972 39.000 -0.204 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.393 114.344 115.700 0.061 0.000 2.607 25 S HA 0.719 5.189 4.470 0.001 0.000 0.273 25 S C 0.020 174.646 174.600 0.044 0.000 1.148 25 S CA -0.419 57.766 58.200 -0.024 0.000 0.833 25 S CB 1.129 64.314 63.200 -0.025 0.000 1.130 25 S HN 2.442 nan 8.310 nan 0.000 0.470 26 G N 0.054 108.877 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.893 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.893 3.960 0.001 0.000 0.236 26 G C -0.173 174.851 174.900 0.207 0.000 0.987 26 G CA 0.473 45.638 45.100 0.108 0.000 0.635 26 G HN 2.006 nan 8.290 nan 0.000 0.520 27 F N -1.033 118.971 119.950 0.090 0.000 2.741 27 F HA 0.855 5.383 4.527 0.001 0.000 0.313 27 F C -0.574 175.347 175.800 0.203 0.000 1.153 27 F CA -0.852 57.194 58.000 0.076 0.000 0.931 27 F CB 1.192 40.173 39.000 -0.032 0.000 1.335 27 F HN 0.393 nan 8.300 nan 0.000 0.460 28 S N 0.818 116.714 115.700 0.327 0.000 2.536 28 S HA 0.562 5.033 4.470 0.001 0.000 0.298 28 S C -0.442 174.376 174.600 0.364 0.000 1.083 28 S CA -0.530 57.822 58.200 0.253 0.000 0.995 28 S CB 1.553 64.856 63.200 0.172 0.000 1.058 28 S HN 0.790 nan 8.310 nan 0.000 0.488 29 L N 4.241 125.670 121.223 0.344 0.000 2.660 29 L HA 0.276 4.616 4.340 0.001 0.000 0.238 29 L C 1.653 178.637 176.870 0.191 0.000 1.161 29 L CA 0.903 55.912 54.840 0.281 0.000 0.937 29 L CB -0.794 41.444 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.931 111.877 115.700 0.181 0.000 2.559 30 S HA 0.193 4.664 4.470 0.001 0.000 0.226 30 S C 0.431 175.123 174.600 0.154 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.113 63.384 63.200 0.118 0.000 0.870 30 S HN 0.227 nan 8.310 nan 0.000 0.497 31 D N 2.109 122.616 120.400 0.179 0.000 2.362 31 D HA 0.209 4.850 4.640 0.001 0.000 0.242 31 D C -0.313 176.086 176.300 0.165 0.000 1.132 31 D CA -0.407 53.704 54.000 0.185 0.000 0.907 31 D CB 0.230 41.153 40.800 0.205 0.000 1.195 31 D HN 0.276 nan 8.370 nan 0.000 0.429 32 F N 1.176 121.165 119.950 0.066 0.000 2.602 32 F HA 0.225 4.753 4.527 0.001 0.000 0.385 32 F C 1.640 177.462 175.800 0.036 0.000 1.063 32 F CA 0.669 58.696 58.000 0.045 0.000 1.233 32 F CB -0.007 39.011 39.000 0.031 0.000 1.067 32 F HN 0.557 nan 8.300 nan 0.000 0.564 33 G N 3.978 112.225 108.800 -0.921 0.000 2.200 33 G HA2 -0.277 3.684 3.960 0.001 0.000 0.268 33 G HA3 -0.277 3.684 3.960 0.001 0.000 0.268 33 G C 0.295 175.041 174.900 -0.257 0.000 0.986 33 G CA 0.357 45.035 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.268 119.545 119.914 -0.169 0.000 3.376 34 V HA 0.665 4.786 4.120 0.001 0.000 0.303 34 V C 1.188 177.165 176.094 -0.196 0.000 1.100 34 V CA 0.896 63.073 62.300 -0.204 0.000 1.126 34 V CB 1.365 33.105 31.823 -0.138 0.000 1.085 34 V HN 1.359 nan 8.190 nan 0.000 0.480 35 G N -0.008 108.520 108.800 -0.454 0.000 2.451 35 G HA2 0.476 4.437 3.960 0.001 0.000 0.292 35 G HA3 0.476 4.437 3.960 0.001 0.000 0.292 35 G C -2.481 172.126 174.900 -0.489 0.000 1.427 35 G CA -0.757 44.121 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.433 120.667 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.707 175.670 176.519 -0.238 0.000 1.062 36 W CA -0.595 56.627 57.345 -0.205 0.000 1.233 36 W CB 2.365 31.746 29.460 -0.132 0.000 1.413 36 W HN 0.389 nan 8.180 nan 0.000 0.489 37 I N 3.499 124.201 120.570 0.219 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.208 176.107 176.117 0.330 0.000 1.128 37 I CA -1.123 60.321 61.300 0.239 0.000 1.031 37 I CB 1.942 40.130 38.000 0.312 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.017 124.612 120.500 0.159 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.384 174.943 176.300 0.043 0.000 1.020 38 R CA -0.811 55.218 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.973 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.840 121.613 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.606 173.394 176.000 -0.000 0.000 0.902 39 Q CA -1.945 53.905 55.803 0.079 0.000 0.767 39 Q CB 2.334 31.244 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.113 nan 4.420 nan 0.000 0.269 40 P C -2.566 174.761 177.300 0.045 0.000 1.209 40 P CA -0.978 62.130 63.100 0.013 0.000 0.776 40 P CB -0.108 31.606 31.700 0.023 0.000 0.876 41 P HA -0.070 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.326 177.300 0.066 0.000 1.182 41 P CA 1.182 64.324 63.100 0.070 0.000 0.761 41 P CB -0.077 31.675 31.700 0.087 0.000 0.795 42 G N 2.188 111.027 108.800 0.065 0.000 2.189 42 G HA2 -0.261 3.700 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.700 3.960 0.001 0.000 0.267 42 G C 0.343 175.274 174.900 0.051 0.000 0.975 42 G CA 0.355 45.490 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.155 120.588 120.400 0.055 0.000 2.416 43 K HA 0.772 5.092 4.320 0.001 0.000 0.244 43 K C 0.798 177.433 176.600 0.058 0.000 1.044 43 K CA -0.183 56.135 56.287 0.051 0.000 0.972 43 K CB 1.135 33.664 32.500 0.049 0.000 1.286 43 K HN 0.402 nan 8.250 nan 0.000 0.500 44 A N 0.758 123.612 122.820 0.057 0.000 2.296 44 A HA 0.359 4.679 4.320 0.001 0.000 0.264 44 A C 0.002 177.641 177.584 0.092 0.000 1.097 44 A CA -0.466 51.609 52.037 0.063 0.000 0.811 44 A CB -0.013 19.020 19.000 0.056 0.000 1.072 44 A HN 0.545 nan 8.150 nan 0.000 0.495 45 L N 0.476 121.763 121.223 0.106 0.000 2.417 45 L HA 0.339 4.680 4.340 0.001 0.000 0.268 45 L C 0.622 177.597 176.870 0.175 0.000 1.158 45 L CA 0.178 55.117 54.840 0.166 0.000 0.819 45 L CB 0.607 42.776 42.059 0.182 0.000 1.112 45 L HN 0.849 nan 8.230 nan 0.000 0.458 46 E N 2.221 122.540 120.200 0.198 0.000 2.241 46 E HA 0.132 4.482 4.350 0.001 0.000 0.263 46 E C -1.578 175.181 176.600 0.265 0.000 0.882 46 E CA -0.796 55.725 56.400 0.201 0.000 0.769 46 E CB 1.181 30.959 29.700 0.130 0.000 1.185 46 E HN 0.473 nan 8.360 nan 0.000 0.415 47 W N 6.258 127.623 121.300 0.110 0.000 2.216 47 W HA 0.192 4.853 4.660 0.001 0.000 0.326 47 W C -0.272 176.319 176.519 0.120 0.000 1.319 47 W CA 0.016 57.426 57.345 0.109 0.000 1.213 47 W CB 0.613 30.121 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.307 125.202 121.223 -0.548 0.000 2.515 48 L HA 0.570 4.910 4.340 0.001 0.000 0.202 48 L C 0.811 177.183 176.870 -0.830 0.000 1.056 48 L CA 0.323 54.902 54.840 -0.435 0.000 0.847 48 L CB -0.553 41.427 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.259 121.782 122.820 -1.297 0.000 2.522 49 A HA 0.674 4.994 4.320 0.001 0.000 0.291 49 A C -1.967 175.224 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.977 0.000 0.643 49 A CB 1.471 20.261 19.000 -0.350 0.000 1.310 49 A HN 0.017 nan 8.150 nan 0.000 0.436 50 I N -0.035 120.333 120.570 -0.337 0.000 2.918 50 I HA 0.768 4.939 4.170 0.001 0.000 0.301 50 I C -1.932 174.001 176.117 -0.306 0.000 1.312 50 I CA -0.915 60.238 61.300 -0.245 0.000 1.007 50 I CB 1.857 39.796 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.205 125.545 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.663 4.170 0.001 0.000 0.292 51 I C -1.628 174.228 176.117 -0.434 0.000 1.100 51 I CA -0.398 60.734 61.300 -0.279 0.000 1.043 51 I CB 1.801 39.744 38.000 -0.095 0.000 1.239 51 I HN 0.549 nan 8.210 nan 0.000 0.420 52 Y N 3.551 123.812 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.599 177.469 175.900 -0.049 0.000 1.154 52 Y CA -0.112 57.934 58.100 -0.089 0.000 1.192 52 Y CB 1.673 40.066 38.460 -0.112 0.000 1.275 52 Y HN 0.618 nan 8.280 nan 0.000 0.491 53 S N -0.624 115.144 115.700 0.114 0.000 2.419 53 S HA -0.205 4.265 4.470 0.001 0.000 0.233 53 S C 1.020 175.671 174.600 0.085 0.000 1.016 53 S CA 1.586 59.840 58.200 0.089 0.000 0.974 53 S CB -0.517 62.729 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.318 120.761 120.400 0.071 0.000 2.336 54 D HA 0.065 4.706 4.640 0.001 0.000 0.229 54 D C 0.390 176.730 176.300 0.067 0.000 1.061 54 D CA 0.631 54.664 54.000 0.054 0.000 0.875 54 D CB -0.823 39.985 40.800 0.014 0.000 0.904 54 D HN 0.408 nan 8.370 nan 0.000 0.525 55 D N -0.762 119.694 120.400 0.094 0.000 3.090 55 D HA -0.211 4.429 4.640 0.001 0.000 0.215 55 D C -0.862 175.496 176.300 0.096 0.000 1.140 55 D CA 0.993 55.047 54.000 0.091 0.000 0.937 55 D CB -1.211 39.632 40.800 0.072 0.000 1.108 55 D HN 0.442 nan 8.370 nan 0.000 0.420 56 D N 0.484 120.960 120.400 0.126 0.000 2.382 56 D HA 0.397 5.037 4.640 0.001 0.000 0.245 56 D C -0.259 176.145 176.300 0.173 0.000 1.120 56 D CA 0.359 54.431 54.000 0.119 0.000 0.890 56 D CB 0.638 41.467 40.800 0.049 0.000 1.201 56 D HN 0.211 nan 8.370 nan 0.000 0.433 57 K N 2.566 123.014 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.553 175.977 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.988 34.400 32.500 -0.147 0.000 1.227 57 K HN 0.257 nan 8.250 nan 0.000 0.430 58 R N 1.818 122.168 120.500 -0.251 0.000 2.698 58 R HA 0.439 4.779 4.340 0.001 0.000 0.275 58 R C -1.394 174.773 176.300 -0.221 0.000 1.001 58 R CA -0.847 55.222 56.100 -0.051 0.000 0.896 58 R CB 1.274 31.724 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.835 119.601 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.862 4.550 0.001 0.000 0.348 59 Y C 0.705 176.776 175.900 0.285 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.121 0.000 1.039 59 Y CB 2.046 40.539 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.704 118.637 115.700 0.388 0.000 2.546 60 S HA 0.049 4.519 4.470 0.001 0.000 0.290 60 S C -1.886 172.878 174.600 0.273 0.000 1.290 60 S CA -0.783 57.662 58.200 0.409 0.000 1.069 60 S CB 0.623 63.980 63.200 0.261 0.000 0.846 60 S HN 0.477 nan 8.310 nan 0.000 0.495 61 P HA -0.066 nan 4.420 nan 0.000 0.217 61 P C 1.677 179.038 177.300 0.103 0.000 1.150 61 P CA 0.986 64.175 63.100 0.148 0.000 0.832 61 P CB -0.015 31.759 31.700 0.123 0.000 0.787 62 S N -1.204 114.560 115.700 0.107 0.000 2.442 62 S HA -0.068 4.403 4.470 0.001 0.000 0.236 62 S C 1.365 175.999 174.600 0.057 0.000 1.007 62 S CA 0.972 59.217 58.200 0.076 0.000 0.965 62 S CB -0.571 62.679 63.200 0.083 0.000 0.773 62 S HN -0.097 nan 8.310 nan 0.000 0.504 63 L N 1.565 122.826 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.775 178.630 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.683 40.400 42.059 0.040 0.000 1.337 63 L HN 0.461 nan 8.230 nan 0.000 0.563 64 N N 1.166 119.859 118.700 -0.011 0.000 2.049 64 N HA -0.296 4.445 4.740 0.001 0.000 0.198 64 N C 1.578 176.962 175.510 -0.210 0.000 1.030 64 N CA 2.781 55.764 53.050 -0.110 0.000 0.870 64 N CB 0.345 38.818 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.835 112.648 114.554 -0.118 0.000 2.929 65 T HA -0.047 4.304 4.350 0.001 0.000 0.271 65 T C 1.693 176.315 174.700 -0.130 0.000 1.085 65 T CA 0.908 62.938 62.100 -0.118 0.000 1.125 65 T CB -0.212 68.616 68.868 -0.066 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 R N -0.025 120.402 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.013 176.228 176.300 -0.142 0.000 0.897 66 R CA -0.090 55.944 56.100 -0.110 0.000 1.056 66 R CB 0.260 30.518 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.584 121.681 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.803 4.340 0.001 0.000 0.278 67 L C -0.354 176.342 176.870 -0.290 0.000 1.023 67 L CA -0.555 54.165 54.840 -0.200 0.000 0.811 67 L CB 2.179 44.194 42.059 -0.074 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.500 118.014 114.554 -0.066 0.000 2.879 68 T HA 0.538 4.889 4.350 0.001 0.000 0.290 68 T C -0.732 174.082 174.700 0.189 0.000 0.993 68 T CA -0.315 61.823 62.100 0.064 0.000 0.975 68 T CB 1.982 70.848 68.868 -0.003 0.000 0.981 68 T HN 0.411 nan 8.240 nan 0.000 0.439 69 I N 2.373 123.143 120.570 0.333 0.000 2.530 69 I HA 0.776 4.946 4.170 0.001 0.000 0.297 69 I C -0.575 175.619 176.117 0.127 0.000 1.011 69 I CA -0.163 61.232 61.300 0.159 0.000 1.107 69 I CB 1.962 40.008 38.000 0.077 0.000 1.285 69 I HN 0.643 nan 8.210 nan 0.000 0.436 70 T N 5.871 120.494 114.554 0.114 0.000 2.843 70 T HA 0.499 4.850 4.350 0.001 0.000 0.302 70 T C -1.632 173.136 174.700 0.113 0.000 1.232 70 T CA -0.743 61.417 62.100 0.099 0.000 1.009 70 T CB 1.463 70.379 68.868 0.080 0.000 1.254 70 T HN 0.748 nan 8.240 nan 0.000 0.504 71 K N 1.430 121.891 120.400 0.101 0.000 2.395 71 K HA 0.649 4.970 4.320 0.001 0.000 0.247 71 K C -1.474 175.182 176.600 0.093 0.000 0.973 71 K CA -0.948 55.411 56.287 0.121 0.000 0.828 71 K CB 2.064 34.645 32.500 0.134 0.000 1.272 71 K HN 0.433 nan 8.250 nan 0.000 0.439 72 D N 2.114 122.565 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.026 176.343 176.300 0.029 0.000 1.190 72 D CA -0.360 53.665 54.000 0.042 0.000 0.910 72 D CB 1.508 42.315 40.800 0.012 0.000 1.097 72 D HN 0.632 nan 8.370 nan 0.000 0.522 73 T N 0.705 115.294 114.554 0.057 0.000 2.720 73 T HA -0.133 4.218 4.350 0.001 0.000 0.268 73 T C 1.816 176.522 174.700 0.010 0.000 1.037 73 T CA 1.270 63.411 62.100 0.069 0.000 1.144 73 T CB 0.140 69.056 68.868 0.080 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.795 116.492 115.700 -0.006 0.000 2.453 74 S HA 0.047 4.518 4.470 0.001 0.000 0.231 74 S C 1.741 176.297 174.600 -0.073 0.000 1.005 74 S CA 0.664 58.847 58.200 -0.029 0.000 0.949 74 S CB -0.055 63.136 63.200 -0.015 0.000 0.774 74 S HN 0.497 nan 8.310 nan 0.000 0.510 75 K N 0.871 121.213 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.429 175.993 176.600 -0.297 0.000 1.023 75 K CA -0.116 56.082 56.287 -0.148 0.000 1.103 75 K CB -0.001 32.435 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.404 120.873 118.700 -0.385 0.000 2.714 76 N HA -0.208 4.532 4.740 0.001 0.000 0.253 76 N C -1.223 173.563 175.510 -1.206 0.000 1.024 76 N CA 0.508 52.969 53.050 -0.981 0.000 0.726 76 N CB -0.651 37.193 38.487 -1.071 0.000 0.908 76 N HN 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.501 119.027 119.800 -0.453 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.117 174.984 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.810 55.803 -0.138 0.000 0.807 77 Q CB 3.009 31.700 28.738 -0.079 0.000 1.405 77 Q HN 0.020 nan 8.270 nan 0.000 0.419 78 V N 1.579 121.657 119.914 0.273 0.000 2.638 78 V HA 0.493 4.614 4.120 0.001 0.000 0.306 78 V C -0.839 175.472 176.094 0.361 0.000 1.052 78 V CA -0.684 61.799 62.300 0.305 0.000 0.885 78 V CB 2.072 34.075 31.823 0.300 0.000 0.999 78 V HN 0.525 nan 8.190 nan 0.000 0.424 79 V N 5.614 125.692 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.677 175.475 176.094 0.097 0.000 1.038 79 V CA -0.687 61.728 62.300 0.191 0.000 0.887 79 V CB 1.892 33.765 31.823 0.083 0.000 0.991 79 V HN 0.665 nan 8.190 nan 0.000 0.434 80 L N 5.805 126.930 121.223 -0.163 0.000 2.349 80 L HA 0.763 5.103 4.340 0.001 0.000 0.278 80 L C -0.697 175.961 176.870 -0.353 0.000 0.996 80 L CA 0.015 54.613 54.840 -0.403 0.000 0.825 80 L CB 1.821 43.172 42.059 -1.180 0.000 1.243 80 L HN 0.451 nan 8.230 nan 0.000 0.412 81 V N 5.361 125.149 119.914 -0.210 0.000 2.667 81 V HA 0.926 5.046 4.120 0.001 0.000 0.308 81 V C -0.471 175.516 176.094 -0.177 0.000 1.048 81 V CA -0.185 62.007 62.300 -0.180 0.000 0.928 81 V CB 1.891 33.650 31.823 -0.106 0.000 1.004 81 V HN 0.790 nan 8.190 nan 0.000 0.444 82 V N 0.812 120.702 119.914 -0.041 0.000 3.216 82 V HA 0.871 4.992 4.120 0.001 0.000 0.273 82 V C -0.792 175.291 176.094 -0.019 0.000 1.664 82 V CA -0.111 62.172 62.300 -0.028 0.000 1.021 82 V CB 1.439 33.240 31.823 -0.036 0.000 1.250 82 V HN 1.291 nan 8.190 nan 0.000 0.463 83 S N 1.028 116.724 115.700 -0.006 0.000 2.704 83 S HA 0.855 5.325 4.470 0.001 0.000 0.296 83 S C -2.391 172.210 174.600 0.002 0.000 1.138 83 S CA -1.085 57.110 58.200 -0.008 0.000 0.875 83 S CB 1.926 65.121 63.200 -0.008 0.000 1.151 83 S HN 0.620 nan 8.310 nan 0.000 0.500 84 P HA -0.117 nan 4.420 nan 0.000 0.216 84 P C 1.669 178.980 177.300 0.018 0.000 1.150 84 P CA 1.762 64.860 63.100 -0.004 0.000 0.843 84 P CB -0.394 31.288 31.700 -0.030 0.000 0.787 85 V N -3.273 116.652 119.914 0.019 0.000 3.026 85 V HA -0.139 3.982 4.120 0.001 0.000 0.265 85 V C 1.256 177.382 176.094 0.053 0.000 1.121 85 V CA 1.817 64.135 62.300 0.030 0.000 1.142 85 V CB -1.394 30.444 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.276 121.719 120.400 0.071 0.000 2.349 86 D HA 0.035 4.675 4.640 0.001 0.000 0.224 86 D C 1.312 177.722 176.300 0.184 0.000 1.029 86 D CA 1.054 55.132 54.000 0.131 0.000 0.879 86 D CB 0.162 41.036 40.800 0.122 0.000 0.906 86 D HN 0.700 nan 8.370 nan 0.000 0.528 87 T N -0.514 114.114 114.554 0.124 0.000 2.834 87 T HA 0.485 4.836 4.350 0.001 0.000 0.298 87 T C -0.102 174.668 174.700 0.117 0.000 0.966 87 T CA -0.358 61.831 62.100 0.148 0.000 1.141 87 T CB 1.159 70.098 68.868 0.119 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.356 126.259 122.820 0.138 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.208 177.351 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.985 52.037 -0.036 0.000 0.651 88 A CB 0.748 19.566 19.000 -0.303 0.000 1.296 88 A HN 0.784 nan 8.150 nan 0.000 0.431 89 T N 1.384 115.842 114.554 -0.160 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.285 173.130 174.700 -0.476 0.000 0.954 89 T CA 0.620 62.575 62.100 -0.243 0.000 1.045 89 T CB -0.136 68.533 68.868 -0.331 0.000 0.917 89 T HN 0.318 nan 8.240 nan 0.000 0.484 90 Y N 2.858 123.002 120.300 -0.260 0.000 2.331 90 Y HA 0.539 5.090 4.550 0.001 0.000 0.338 90 Y C -0.288 175.588 175.900 -0.040 0.000 0.992 90 Y CA -1.126 56.950 58.100 -0.039 0.000 1.121 90 Y CB 0.717 39.230 38.460 0.088 0.000 1.184 90 Y HN 0.538 nan 8.280 nan 0.000 0.469 91 F N 2.332 122.523 119.950 0.402 0.000 2.508 91 F HA 0.617 5.145 4.527 0.001 0.000 0.325 91 F C 0.065 175.834 175.800 -0.052 0.000 1.090 91 F CA -1.182 56.969 58.000 0.252 0.000 0.945 91 F CB 1.123 40.346 39.000 0.371 0.000 1.156 91 F HN 0.489 nan 8.300 nan 0.000 0.463 92 c N 0.980 119.428 118.600 -0.253 0.000 2.399 92 c HA 1.021 5.591 4.570 0.001 0.000 0.348 92 c C -0.234 173.534 174.090 -0.537 0.000 1.183 92 c CA -0.739 55.079 56.329 -0.852 0.000 2.023 92 c CB 0.638 42.329 42.510 -1.366 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.577 123.007 122.820 -0.650 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.131 176.154 177.584 -0.499 0.000 1.071 93 A CA -0.344 51.293 52.037 -0.667 0.000 0.685 93 A CB 0.850 19.015 19.000 -1.391 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.521 120.288 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.114 4.556 0.001 0.000 0.339 94 H C -0.479 174.578 175.328 -0.451 0.000 1.109 94 H CA -0.021 55.691 56.048 -0.559 0.000 1.352 94 H CB 0.801 30.193 29.762 -0.617 0.000 1.461 94 H HN 0.713 nan 8.280 nan 0.000 0.533 95 R N 4.644 124.532 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.609 4.340 0.001 0.000 0.305 95 R C -0.587 175.166 176.300 -0.912 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.165 31.204 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.158 121.350 120.500 -0.512 0.000 2.694 96 R HA 0.211 4.552 4.340 0.001 0.000 0.268 96 R C 0.299 176.476 176.300 -0.204 0.000 1.061 96 R CA 0.715 56.651 56.100 -0.273 0.000 1.133 96 R CB 0.883 31.152 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.224 110.943 108.800 -0.136 0.000 2.511 97 G HA2 0.427 4.387 3.960 0.001 0.000 0.316 97 G HA3 0.427 4.387 3.960 0.001 0.000 0.316 97 G C -2.477 172.410 174.900 -0.021 0.000 1.210 97 G CA -1.411 43.609 45.100 -0.132 0.000 0.969 97 G HN 0.373 nan 8.290 nan 0.000 0.492 98 P HA 0.152 nan 4.420 nan 0.000 0.267 98 P C 0.700 178.090 177.300 0.150 0.000 1.200 98 P CA 0.056 63.219 63.100 0.106 0.000 0.772 98 P CB 0.562 32.367 31.700 0.174 0.000 0.855 99 T N 1.700 116.310 114.554 0.093 0.000 3.427 99 T HA 0.046 4.397 4.350 0.001 0.000 0.256 99 T C 0.619 175.366 174.700 0.078 0.000 1.172 99 T CA 0.634 62.782 62.100 0.080 0.000 1.018 99 T CB -0.690 68.207 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.823 122.469 119.600 0.076 0.000 2.094 100 M HA 0.183 4.664 4.480 0.001 0.000 0.348 100 M C 0.927 177.325 176.300 0.163 0.000 1.267 100 M CA -0.944 54.338 55.300 -0.031 0.000 1.125 100 M CB 0.854 33.333 32.600 -0.202 0.000 1.527 100 M HN 0.146 nan 8.290 nan 0.000 0.447 101 D N 2.249 122.704 120.400 0.091 0.000 2.249 101 D HA 0.019 4.659 4.640 0.001 0.000 0.205 101 D C 0.140 176.569 176.300 0.215 0.000 0.962 101 D CA 0.597 54.692 54.000 0.159 0.000 0.860 101 D CB 0.382 41.245 40.800 0.104 0.000 0.955 101 D HN 0.314 nan 8.370 nan 0.000 0.505 102 V N 0.088 120.114 119.914 0.187 0.000 2.686 102 V HA 0.409 4.530 4.120 0.001 0.000 0.306 102 V C -1.306 174.900 176.094 0.187 0.000 1.065 102 V CA -1.065 61.358 62.300 0.205 0.000 0.894 102 V CB 1.800 33.653 31.823 0.050 0.000 1.004 102 V HN 0.017 nan 8.190 nan 0.000 0.424 103 W N 1.522 122.805 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.662 177.202 176.519 0.035 0.000 1.071 103 W CA -0.534 56.795 57.345 -0.026 0.000 1.206 103 W CB 1.695 31.091 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.275 109.256 108.800 0.301 0.000 2.528 104 G HA2 0.276 4.237 3.960 0.001 0.000 0.289 104 G HA3 0.276 4.237 3.960 0.001 0.000 0.289 104 G C 0.588 175.716 174.900 0.380 0.000 1.192 104 G CA -0.472 44.784 45.100 0.260 0.000 0.921 104 G HN 0.645 nan 8.290 nan 0.000 0.512 105 Q N -0.282 119.689 119.800 0.284 0.000 2.234 105 Q HA 0.225 4.566 4.340 0.001 0.000 0.206 105 Q C 1.052 177.291 176.000 0.399 0.000 0.980 105 Q CA 0.780 56.759 55.803 0.293 0.000 0.869 105 Q CB -0.232 28.613 28.738 0.178 0.000 0.912 105 Q HN 1.539 nan 8.270 nan 0.000 0.436 106 G N 1.039 110.028 108.800 0.313 0.000 2.784 106 G HA2 -0.083 3.877 3.960 0.001 0.000 0.686 106 G HA3 -0.083 3.877 3.960 0.001 0.000 0.686 106 G C -1.393 173.492 174.900 -0.024 0.000 1.156 106 G CA -0.324 44.756 45.100 -0.033 0.000 0.757 106 G HN 0.404 nan 8.290 nan 0.000 0.642 107 I N 1.374 121.926 120.570 -0.030 0.000 2.436 107 I HA 0.614 4.784 4.170 0.001 0.000 0.289 107 I C 0.352 176.498 176.117 0.048 0.000 1.010 107 I CA -0.765 60.563 61.300 0.046 0.000 1.098 107 I CB 1.730 39.794 38.000 0.107 0.000 1.266 107 I HN 0.602 nan 8.210 nan 0.000 0.434 108 T N 6.768 121.345 114.554 0.039 0.000 2.761 108 T HA 0.359 4.710 4.350 0.001 0.000 0.296 108 T C -0.302 174.456 174.700 0.098 0.000 0.934 108 T CA -0.251 61.885 62.100 0.061 0.000 1.091 108 T CB 0.840 69.733 68.868 0.041 0.000 0.896 108 T HN 0.301 nan 8.240 nan 0.000 0.515 109 V N 4.142 124.151 119.914 0.158 0.000 2.487 109 V HA 0.454 4.575 4.120 0.001 0.000 0.298 109 V C 0.215 176.403 176.094 0.157 0.000 1.028 109 V CA -0.838 61.542 62.300 0.132 0.000 0.860 109 V CB 2.083 33.954 31.823 0.081 0.000 0.991 109 V HN 0.911 nan 8.190 nan 0.000 0.427 110 T N 6.099 120.739 114.554 0.143 0.000 2.779 110 T HA 0.631 4.982 4.350 0.001 0.000 0.280 110 T C -0.249 174.545 174.700 0.156 0.000 0.987 110 T CA -0.165 62.045 62.100 0.182 0.000 0.966 110 T CB 1.001 70.024 68.868 0.259 0.000 0.933 110 T HN 0.405 nan 8.240 nan 0.000 0.442 111 I N 3.054 123.694 120.570 0.116 0.000 2.328 111 I HA 0.538 4.709 4.170 0.001 0.000 0.287 111 I C 0.163 176.294 176.117 0.023 0.000 1.012 111 I CA -0.342 60.995 61.300 0.062 0.000 1.195 111 I CB 1.199 39.221 38.000 0.036 0.000 1.350 111 I HN 0.533 nan 8.210 nan 0.000 0.464 112 S N 2.987 118.684 115.700 -0.006 0.000 2.537 112 S HA 0.269 4.740 4.470 0.001 0.000 0.271 112 S C 0.516 175.001 174.600 -0.193 0.000 1.148 112 S CA -0.460 57.651 58.200 -0.148 0.000 0.868 112 S CB 1.729 64.757 63.200 -0.287 0.000 1.115 112 S HN 0.641 nan 8.310 nan 0.000 0.461 113 S N 1.846 117.417 115.700 -0.214 0.000 2.593 113 S HA 0.163 4.634 4.470 0.001 0.000 0.217 113 S C 0.795 175.246 174.600 -0.248 0.000 0.966 113 S CA -0.016 58.080 58.200 -0.174 0.000 0.914 113 S CB -0.382 62.742 63.200 -0.127 0.000 0.776 113 S HN 0.684 nan 8.310 nan 0.000 0.523 114 T N 3.315 117.590 114.554 -0.466 0.000 2.932 114 T HA 0.268 4.619 4.350 0.001 0.000 0.312 114 T C 0.273 174.762 174.700 -0.351 0.000 1.071 114 T CA 0.224 62.008 62.100 -0.528 0.000 1.128 114 T CB 0.769 69.078 68.868 -0.932 0.000 0.984 114 T HN 0.309 nan 8.240 nan 0.000 0.549 115 S N 1.300 116.920 115.700 -0.133 0.000 2.687 115 S HA 0.362 4.833 4.470 0.001 0.000 0.283 115 S C 0.400 175.123 174.600 0.205 0.000 1.170 115 S CA -0.852 57.376 58.200 0.047 0.000 1.008 115 S CB 1.041 64.265 63.200 0.040 0.000 1.026 115 S HN 0.753 nan 8.310 nan 0.000 0.541 116 T N 2.911 117.633 114.554 0.280 0.000 2.923 116 T HA 0.119 4.470 4.350 0.001 0.000 0.304 116 T C 0.018 174.884 174.700 0.277 0.000 1.044 116 T CA 0.687 62.990 62.100 0.339 0.000 1.141 116 T CB -0.184 68.816 68.868 0.220 0.000 1.023 116 T HN 0.511 nan 8.240 nan 0.000 0.533 117 K N 1.417 122.026 120.400 0.348 0.000 2.561 117 K HA 0.493 4.814 4.320 0.001 0.000 0.254 117 K C -0.123 176.602 176.600 0.207 0.000 0.942 117 K CA -0.713 55.717 56.287 0.237 0.000 0.818 117 K CB 1.412 34.017 32.500 0.174 0.000 1.306 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.606 112.501 108.800 0.159 0.000 2.503 118 G HA2 0.357 4.318 3.960 0.001 0.000 0.257 118 G HA3 0.357 4.318 3.960 0.001 0.000 0.257 118 G C -2.358 172.545 174.900 0.005 0.000 1.214 118 G CA -1.006 44.144 45.100 0.082 0.000 0.839 118 G HN 0.453 nan 8.290 nan 0.000 0.559 119 P HA 0.214 nan 4.420 nan 0.000 0.274 119 P C -0.369 176.877 177.300 -0.091 0.000 1.237 119 P CA -0.318 62.768 63.100 -0.023 0.000 0.793 119 P CB 1.378 33.016 31.700 -0.103 0.000 0.977 120 S N 0.383 115.999 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.121 174.114 174.600 -0.609 0.000 1.192 120 S CA -0.596 57.381 58.200 -0.371 0.000 1.070 120 S CB 0.784 63.765 63.200 -0.365 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.403 123.919 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.943 174.801 176.094 -0.584 0.000 1.020 121 V CA -0.514 61.485 62.300 -0.501 0.000 0.850 121 V CB 0.531 32.205 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.600 125.577 119.950 0.045 0.000 2.561 122 F HA 0.662 5.190 4.527 0.001 0.000 0.321 122 F C -2.176 173.663 175.800 0.066 0.000 1.065 122 F CA -2.665 55.365 58.000 0.049 0.000 0.934 122 F CB 2.268 41.297 39.000 0.047 0.000 1.215 122 F HN 0.286 nan 8.300 nan 0.000 0.471 123 P HA 0.286 nan 4.420 nan 0.000 0.278 123 P C -1.186 176.223 177.300 0.181 0.000 1.238 123 P CA -0.216 63.002 63.100 0.197 0.000 0.794 123 P CB 1.614 33.410 31.700 0.160 0.000 0.955 124 L N 2.077 123.405 121.223 0.174 0.000 2.345 124 L HA 0.633 4.974 4.340 0.001 0.000 0.274 124 L C 0.125 177.055 176.870 0.100 0.000 0.999 124 L CA -0.582 54.336 54.840 0.130 0.000 0.849 124 L CB 1.440 43.584 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.749 127.613 122.820 0.072 0.000 2.365 125 A HA 0.925 5.245 4.320 0.001 0.000 0.318 125 A C -2.104 175.496 177.584 0.026 0.000 1.091 125 A CA -1.171 50.897 52.037 0.051 0.000 0.763 125 A CB 0.794 19.830 19.000 0.061 0.000 1.248 125 A HN 0.537 nan 8.150 nan 0.000 0.442 136 A N 0.115 122.892 122.820 -0.072 0.000 2.356 136 A HA 1.037 5.357 4.320 0.001 0.000 0.323 136 A C 0.010 177.519 177.584 -0.126 0.000 1.119 136 A CA -0.048 51.939 52.037 -0.082 0.000 0.790 136 A CB 1.409 20.359 19.000 -0.083 0.000 1.273 136 A HN 2.614 nan 8.150 nan 0.000 0.452 137 A N 1.021 123.774 122.820 -0.112 0.000 2.401 137 A HA 0.838 5.159 4.320 0.001 0.000 0.310 137 A C -0.608 176.894 177.584 -0.137 0.000 1.075 137 A CA -0.453 51.502 52.037 -0.135 0.000 0.746 137 A CB 0.895 19.855 19.000 -0.066 0.000 1.277 137 A HN 1.899 nan 8.150 nan 0.000 0.425 138 L N -0.891 120.214 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.409 4.340 0.001 0.000 0.258 138 L C -0.104 176.710 176.870 -0.093 0.000 1.072 138 L CA -0.518 54.252 54.840 -0.116 0.000 0.885 138 L CB 1.500 43.482 42.059 -0.128 0.000 1.502 138 L HN 1.359 nan 8.230 nan 0.000 0.406 139 G N -0.858 108.019 108.800 0.128 0.000 2.428 139 G HA2 0.541 4.502 3.960 0.001 0.000 0.305 139 G HA3 0.541 4.502 3.960 0.001 0.000 0.305 139 G C -2.088 173.105 174.900 0.487 0.000 1.260 139 G CA -0.334 44.990 45.100 0.373 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.663 118.212 118.600 0.458 0.000 2.698 140 c HA 0.731 5.302 4.570 0.001 0.000 0.309 140 c C -0.778 173.445 174.090 0.221 0.000 1.186 140 c CA -0.548 55.936 56.329 0.257 0.000 1.474 140 c CB 0.943 43.509 42.510 0.093 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.952 125.290 121.223 0.191 0.000 2.294 141 L HA 0.667 5.008 4.340 0.001 0.000 0.283 141 L C -0.643 176.314 176.870 0.146 0.000 1.015 141 L CA 0.119 55.080 54.840 0.201 0.000 0.831 141 L CB 1.088 43.304 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.634 125.632 119.914 0.140 0.000 2.304 142 V HA 0.361 4.482 4.120 0.001 0.000 0.262 142 V C 0.303 176.526 176.094 0.215 0.000 1.061 142 V CA -0.501 61.858 62.300 0.099 0.000 0.872 142 V CB 0.318 32.185 31.823 0.073 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.011 123.503 120.400 0.152 0.000 2.164 143 K HA 0.396 4.717 4.320 0.001 0.000 0.258 143 K C -0.538 176.168 176.600 0.177 0.000 0.951 143 K CA -0.530 55.876 56.287 0.199 0.000 0.844 143 K CB 0.855 33.522 32.500 0.277 0.000 1.099 143 K HN 0.637 nan 8.250 nan 0.000 0.435 144 D N 2.142 122.616 120.400 0.124 0.000 2.760 144 D HA -0.216 4.425 4.640 0.001 0.000 0.244 144 D C -1.225 175.147 176.300 0.119 0.000 1.123 144 D CA 1.201 55.245 54.000 0.074 0.000 0.719 144 D CB -1.477 39.374 40.800 0.085 0.000 1.045 144 D HN 0.514 nan 8.370 nan 0.000 0.426 145 Y N -1.707 118.623 120.300 0.050 0.000 2.602 145 Y HA 0.821 5.372 4.550 0.001 0.000 0.342 145 Y C -0.960 175.066 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.684 39.934 38.460 -0.350 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.881 122.976 119.950 0.241 0.000 2.672 146 F HA 0.609 5.137 4.527 0.001 0.000 0.311 146 F C -3.000 173.077 175.800 0.463 0.000 1.113 146 F CA -1.855 56.356 58.000 0.352 0.000 0.996 146 F CB 2.422 41.531 39.000 0.182 0.000 1.286 146 F HN 0.452 nan 8.300 nan 0.000 0.441 147 P HA 0.254 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.264 177.300 -0.073 0.000 1.304 147 P CA -0.258 62.349 63.100 -0.823 0.000 0.759 147 P CB 1.191 32.337 31.700 -0.923 0.000 1.385 148 E N 0.181 120.190 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.574 4.350 0.001 0.000 0.259 148 E C -1.708 174.835 176.600 -0.095 0.000 1.108 148 E CA -0.851 55.416 56.400 -0.222 0.000 0.916 148 E CB -0.221 29.220 29.700 -0.431 0.000 0.989 148 E HN 0.439 nan 8.360 nan 0.000 0.432 149 P HA 0.391 nan 4.420 nan 0.000 0.293 149 P C -1.122 176.167 177.300 -0.019 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.669 33.333 31.700 -0.060 0.000 1.288 150 V N -0.461 119.395 119.914 -0.097 0.000 2.962 150 V HA 0.650 4.770 4.120 0.001 0.000 0.313 150 V C -0.762 175.262 176.094 -0.115 0.000 1.099 150 V CA -0.446 61.745 62.300 -0.181 0.000 0.971 150 V CB 2.157 33.656 31.823 -0.539 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.574 117.064 114.554 -0.107 0.000 2.856 151 T HA 0.834 5.185 4.350 0.001 0.000 0.283 151 T C -0.951 173.693 174.700 -0.093 0.000 1.008 151 T CA -0.678 61.376 62.100 -0.077 0.000 0.997 151 T CB 1.568 70.397 68.868 -0.066 0.000 0.992 151 T HN 0.644 nan 8.240 nan 0.000 0.454 152 V N 2.636 122.508 119.914 -0.071 0.000 2.709 152 V HA 0.807 4.928 4.120 0.001 0.000 0.308 152 V C -0.091 175.949 176.094 -0.091 0.000 1.062 152 V CA -0.713 61.520 62.300 -0.112 0.000 0.901 152 V CB 1.940 33.717 31.823 -0.076 0.000 1.003 152 V HN 1.317 nan 8.190 nan 0.000 0.425 153 S N 2.516 118.106 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.300 4.470 0.001 0.000 0.285 153 S C -1.796 172.621 174.600 -0.304 0.000 1.138 153 S CA -0.820 57.325 58.200 -0.091 0.000 0.855 153 S CB 1.936 65.112 63.200 -0.040 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.757 122.068 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.271 176.266 176.519 0.029 0.000 1.051 154 W CA -0.229 57.140 57.345 0.041 0.000 1.224 154 W CB 0.745 30.244 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.909 120.721 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.248 175.785 175.510 0.045 0.000 1.001 155 N CA 1.577 54.685 53.050 0.097 0.000 0.764 155 N CB -1.617 36.934 38.487 0.106 0.000 0.898 155 N HN 0.566 nan 8.380 nan 0.000 0.544 156 S N -2.706 112.996 115.700 0.003 0.000 3.350 156 S HA -0.187 4.283 4.470 0.001 0.000 0.341 156 S C 1.428 176.032 174.600 0.005 0.000 1.176 156 S CA 2.029 60.221 58.200 -0.012 0.000 0.972 156 S CB -1.497 61.695 63.200 -0.013 0.000 0.953 156 S HN 1.655 nan 8.310 nan 0.000 0.565 157 G N -0.726 108.093 108.800 0.032 0.000 2.201 157 G HA2 -0.031 3.929 3.960 0.001 0.000 0.212 157 G HA3 -0.031 3.929 3.960 0.001 0.000 0.212 157 G C 0.703 175.635 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.599 nan 8.290 nan 0.000 0.508 158 A N -0.480 122.374 122.820 0.057 0.000 2.123 158 A HA 0.624 4.944 4.320 0.001 0.000 0.214 158 A C 1.131 178.757 177.584 0.070 0.000 1.152 158 A CA 0.917 52.983 52.037 0.050 0.000 0.728 158 A CB 0.122 19.142 19.000 0.033 0.000 0.814 158 A HN 0.840 nan 8.150 nan 0.000 0.464 159 L N 1.241 122.538 121.223 0.123 0.000 2.265 159 L HA 0.332 4.672 4.340 0.001 0.000 0.289 159 L C 0.926 177.871 176.870 0.125 0.000 1.033 159 L CA 0.368 55.292 54.840 0.140 0.000 0.814 159 L CB 1.637 43.841 42.059 0.242 0.000 1.203 159 L HN 0.476 nan 8.230 nan 0.000 0.423 160 T N -1.467 113.120 114.554 0.053 0.000 3.105 160 T HA 0.042 4.392 4.350 0.001 0.000 0.257 160 T C 0.847 175.522 174.700 -0.042 0.000 0.949 160 T CA -0.042 62.071 62.100 0.021 0.000 0.959 160 T CB 0.220 69.100 68.868 0.020 0.000 1.205 160 T HN 0.405 nan 8.240 nan 0.000 0.496 161 S N 0.879 116.553 115.700 -0.043 0.000 2.531 161 S HA 0.457 4.928 4.470 0.001 0.000 0.279 161 S C 1.564 176.078 174.600 -0.143 0.000 1.305 161 S CA 0.703 58.855 58.200 -0.079 0.000 1.058 161 S CB -0.266 62.905 63.200 -0.048 0.000 0.899 161 S HN 1.501 nan 8.310 nan 0.000 0.493 162 G N 2.815 111.486 108.800 -0.215 0.000 2.159 162 G HA2 -0.213 3.747 3.960 0.001 0.000 0.256 162 G HA3 -0.213 3.747 3.960 0.001 0.000 0.256 162 G C 0.038 174.663 174.900 -0.458 0.000 0.977 162 G CA 0.124 45.037 45.100 -0.312 0.000 0.652 162 G HN 1.005 nan 8.290 nan 0.000 0.531 163 V N 0.720 120.387 119.914 -0.413 0.000 2.498 163 V HA 0.561 4.682 4.120 0.001 0.000 0.279 163 V C 0.239 176.076 176.094 -0.429 0.000 1.048 163 V CA -0.287 61.788 62.300 -0.375 0.000 0.967 163 V CB 1.278 33.012 31.823 -0.148 0.000 0.988 163 V HN 0.411 nan 8.190 nan 0.000 0.473 164 H N 1.612 120.594 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.965 4.556 0.001 0.000 0.324 164 H C -0.467 174.691 175.328 -0.282 0.000 0.973 164 H CA -0.465 55.412 56.048 -0.285 0.000 1.321 164 H CB 1.562 31.068 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.793 119.289 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.197 174.425 174.700 -0.129 0.000 0.997 165 T CA -0.569 61.538 62.100 0.012 0.000 0.949 165 T CB -0.081 68.844 68.868 0.094 0.000 0.941 165 T HN 0.215 nan 8.240 nan 0.000 0.457 166 F N 4.849 124.874 119.950 0.126 0.000 2.406 166 F HA 0.368 4.896 4.527 0.001 0.000 0.327 166 F C -1.317 174.537 175.800 0.089 0.000 1.153 166 F CA -2.234 55.820 58.000 0.090 0.000 1.218 166 F CB 0.055 39.103 39.000 0.081 0.000 1.215 166 F HN 0.326 nan 8.300 nan 0.000 0.570 167 P HA 0.203 nan 4.420 nan 0.000 0.271 167 P C -0.948 176.473 177.300 0.203 0.000 1.216 167 P CA -0.351 62.852 63.100 0.172 0.000 0.776 167 P CB 0.789 32.569 31.700 0.134 0.000 0.881 168 A N 2.955 125.882 122.820 0.179 0.000 2.425 168 A HA 0.432 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.140 177.584 0.214 0.000 1.077 168 A CA -0.328 51.833 52.037 0.206 0.000 0.781 168 A CB -0.051 19.060 19.000 0.185 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.517 120.550 119.914 0.199 0.000 2.667 169 V HA 0.630 4.751 4.120 0.001 0.000 0.308 169 V C -0.044 176.134 176.094 0.140 0.000 1.048 169 V CA -0.976 61.415 62.300 0.153 0.000 0.928 169 V CB 1.472 33.343 31.823 0.079 0.000 1.004 169 V HN 0.820 nan 8.190 nan 0.000 0.444 170 L N 3.732 124.979 121.223 0.041 0.000 2.261 170 L HA 0.442 4.783 4.340 0.001 0.000 0.289 170 L C 0.393 177.177 176.870 -0.144 0.000 1.059 170 L CA -0.168 54.536 54.840 -0.227 0.000 0.816 170 L CB 1.161 43.067 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.570 121.278 119.800 -0.155 0.000 2.382 171 Q HA 0.061 4.402 4.340 0.001 0.000 0.229 171 Q C 1.322 177.258 176.000 -0.106 0.000 1.006 171 Q CA 0.150 55.895 55.803 -0.097 0.000 0.916 171 Q CB 0.871 29.564 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.456 115.200 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.284 4.470 0.001 0.000 0.236 172 S C 1.795 176.344 174.600 -0.085 0.000 1.007 172 S CA 1.231 59.389 58.200 -0.070 0.000 0.965 172 S CB -0.379 62.793 63.200 -0.048 0.000 0.773 172 S HN 0.683 nan 8.310 nan 0.000 0.504 173 S N 0.830 116.475 115.700 -0.090 0.000 2.481 173 S HA 0.321 4.792 4.470 0.001 0.000 0.231 173 S C 1.720 176.231 174.600 -0.150 0.000 0.996 173 S CA 0.730 58.871 58.200 -0.099 0.000 0.942 173 S CB -0.864 62.289 63.200 -0.079 0.000 0.768 173 S HN 1.569 nan 8.310 nan 0.000 0.520 174 G N 0.252 108.938 108.800 -0.190 0.000 2.159 174 G HA2 -0.166 3.794 3.960 0.001 0.000 0.227 174 G HA3 -0.166 3.794 3.960 0.001 0.000 0.227 174 G C -0.196 174.495 174.900 -0.347 0.000 0.986 174 G CA 0.119 45.050 45.100 -0.281 0.000 0.651 174 G HN 0.524 nan 8.290 nan 0.000 0.523 175 L N -0.232 120.841 121.223 -0.250 0.000 2.330 175 L HA 0.725 5.065 4.340 0.001 0.000 0.271 175 L C 0.432 177.143 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.186 43.196 42.059 -0.082 0.000 1.287 175 L HN 0.075 nan 8.230 nan 0.000 0.435 176 Y N 0.206 120.312 120.300 -0.323 0.000 2.334 176 Y HA 0.505 5.056 4.550 0.001 0.000 0.325 176 Y C 0.549 176.153 175.900 -0.493 0.000 1.308 176 Y CA -0.024 57.779 58.100 -0.495 0.000 1.389 176 Y CB 1.742 39.689 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.544 117.222 115.700 -0.036 0.000 2.535 177 S HA 0.730 5.201 4.470 0.001 0.000 0.272 177 S C -2.072 172.642 174.600 0.189 0.000 1.149 177 S CA -0.675 57.581 58.200 0.094 0.000 0.888 177 S CB 0.590 63.837 63.200 0.079 0.000 1.110 177 S HN 0.627 nan 8.310 nan 0.000 0.463 178 L N 1.665 123.047 121.223 0.265 0.000 2.469 178 L HA 0.998 5.339 4.340 0.001 0.000 0.256 178 L C -0.625 176.387 176.870 0.237 0.000 1.006 178 L CA -0.515 54.478 54.840 0.254 0.000 0.832 178 L CB 1.512 43.749 42.059 0.297 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.246 116.104 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.459 174.402 174.600 0.436 0.000 1.086 179 S CA -0.371 57.999 58.200 0.284 0.000 0.995 179 S CB 1.565 64.871 63.200 0.177 0.000 1.084 179 S HN 1.146 nan 8.310 nan 0.000 0.507 180 S N 0.890 116.843 115.700 0.421 0.000 2.672 180 S HA 0.676 5.147 4.470 0.001 0.000 0.291 180 S C -0.617 174.286 174.600 0.505 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.437 63.925 63.200 0.480 0.000 1.017 180 S HN 1.582 nan 8.310 nan 0.000 0.487 181 V N 2.366 122.482 119.914 0.337 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.727 175.195 176.094 -0.287 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.586 33.512 31.823 0.172 0.000 1.075 181 V HN 0.814 nan 8.190 nan 0.000 0.442 182 V N 0.451 120.059 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.812 4.120 0.001 0.000 0.307 182 V C -0.425 175.407 176.094 -0.437 0.000 1.129 182 V CA 0.245 62.180 62.300 -0.608 0.000 0.932 182 V CB 2.346 33.554 31.823 -1.024 0.000 1.024 182 V HN 1.223 nan 8.190 nan 0.000 0.426 183 T N 5.921 120.282 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.111 4.350 0.001 0.000 0.280 183 T C -0.540 174.025 174.700 -0.225 0.000 0.995 183 T CA -0.118 61.845 62.100 -0.228 0.000 1.009 183 T CB 1.287 70.073 68.868 -0.136 0.000 0.955 183 T HN 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.878 121.667 119.914 -0.207 0.000 3.159 184 V HA 0.739 4.860 4.120 0.001 0.000 0.308 184 V C -3.089 172.956 176.094 -0.082 0.000 1.190 184 V CA -3.254 58.962 62.300 -0.142 0.000 1.037 184 V CB 1.490 33.208 31.823 -0.175 0.000 1.060 184 V HN 0.494 nan 8.190 nan 0.000 0.437 185 P HA 0.134 nan 4.420 nan 0.000 0.264 185 P C 0.908 178.201 177.300 -0.012 0.000 1.193 185 P CA 0.421 63.512 63.100 -0.016 0.000 0.763 185 P CB 0.921 32.623 31.700 0.003 0.000 0.810 186 S N 2.200 117.890 115.700 -0.016 0.000 2.559 186 S HA -0.135 4.336 4.470 0.001 0.000 0.250 186 S C 1.498 176.103 174.600 0.008 0.000 0.977 186 S CA 1.649 59.842 58.200 -0.012 0.000 0.958 186 S CB -0.697 62.497 63.200 -0.011 0.000 0.751 186 S HN 0.574 nan 8.310 nan 0.000 0.534 187 S N -0.876 114.835 115.700 0.018 0.000 2.468 187 S HA 0.133 4.603 4.470 0.001 0.000 0.226 187 S C 1.844 176.478 174.600 0.056 0.000 1.051 187 S CA 0.529 58.747 58.200 0.030 0.000 0.943 187 S CB -0.510 62.704 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.189 117.935 115.700 0.077 0.000 2.420 188 S HA 0.088 4.558 4.470 0.001 0.000 0.237 188 S C 1.007 175.732 174.600 0.208 0.000 1.023 188 S CA 0.561 58.846 58.200 0.142 0.000 0.991 188 S CB -0.814 62.513 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.259 114.552 114.554 -0.436 0.000 2.925 193 T HA 0.797 5.148 4.350 0.001 0.000 0.285 193 T C -0.871 173.457 174.700 -0.621 0.000 1.021 193 T CA -0.340 61.532 62.100 -0.380 0.000 1.042 193 T CB 0.773 69.564 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.532 120.911 120.300 0.132 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.544 176.617 175.900 0.289 0.000 0.973 194 Y CA -0.877 57.372 58.100 0.248 0.000 1.162 194 Y CB 2.250 40.853 38.460 0.237 0.000 1.147 194 Y HN 0.908 nan 8.280 nan 0.000 0.456 195 T N 3.160 117.920 114.554 0.343 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.562 174.014 174.700 -0.206 0.000 0.991 195 T CA -0.677 61.483 62.100 0.100 0.000 0.966 195 T CB -0.005 68.878 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.405 122.641 118.600 -0.607 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.068 173.833 174.090 -0.542 0.000 1.266 196 c CA -1.061 54.591 56.329 -1.130 0.000 2.028 196 c CB -1.191 40.499 42.510 -1.366 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.845 120.273 118.700 -0.454 0.000 2.469 197 N HA 0.575 5.316 4.740 0.001 0.000 0.253 197 N C -0.974 174.392 175.510 -0.240 0.000 0.970 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.940 197 N CB 1.657 40.038 38.487 -0.178 0.000 1.128 197 N HN 0.635 nan 8.380 nan 0.000 0.503 198 V N 2.028 121.822 119.914 -0.199 0.000 2.513 198 V HA 0.449 4.570 4.120 0.001 0.000 0.299 198 V C -0.226 175.790 176.094 -0.131 0.000 1.035 198 V CA -0.816 61.380 62.300 -0.173 0.000 0.889 198 V CB 1.491 33.208 31.823 -0.176 0.000 0.988 198 V HN 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.741 120.369 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.029 4.740 0.001 0.000 0.291 199 N C -1.265 174.205 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.101 39.538 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.874 123.843 119.070 -0.168 0.000 2.683 200 H HA 0.199 4.756 4.556 0.001 0.000 0.270 200 H C 0.487 175.751 175.328 -0.107 0.000 1.201 200 H CA -0.407 55.531 56.048 -0.183 0.000 1.277 200 H CB 0.780 30.416 29.762 -0.211 0.000 1.400 200 H HN 0.600 nan 8.280 nan 0.000 0.504 201 K N 3.196 123.427 120.400 -0.281 0.000 2.044 201 K HA -0.134 4.186 4.320 0.001 0.000 0.210 201 K C -0.928 175.482 176.600 -0.317 0.000 1.049 201 K CA 1.404 57.546 56.287 -0.241 0.000 0.927 201 K CB -0.994 31.401 32.500 -0.174 0.000 0.713 201 K HN 0.493 nan 8.250 nan 0.000 0.443 202 P HA -0.190 nan 4.420 nan 0.000 0.218 202 P C 1.248 178.409 177.300 -0.231 0.000 1.154 202 P CA 1.957 64.818 63.100 -0.398 0.000 0.872 202 P CB -0.005 31.382 31.700 -0.520 0.000 0.790 203 S N -3.878 111.684 115.700 -0.230 0.000 2.554 203 S HA 0.144 4.614 4.470 0.001 0.000 0.226 203 S C 0.495 175.106 174.600 0.019 0.000 0.980 203 S CA -0.376 57.846 58.200 0.037 0.000 0.939 203 S CB -0.832 62.526 63.200 0.263 0.000 0.832 203 S HN 0.022 nan 8.310 nan 0.000 0.486 204 N N 1.531 120.205 118.700 -0.042 0.000 2.708 204 N HA -0.111 4.630 4.740 0.001 0.000 0.255 204 N C -1.317 174.192 175.510 -0.003 0.000 1.046 204 N CA 1.144 54.177 53.050 -0.029 0.000 0.715 204 N CB -1.419 37.057 38.487 -0.018 0.000 0.895 204 N HN 0.536 nan 8.380 nan 0.000 0.545 205 T N 1.507 116.067 114.554 0.011 0.000 2.892 205 T HA 0.328 4.678 4.350 0.001 0.000 0.311 205 T C 0.180 174.869 174.700 -0.017 0.000 1.033 205 T CA -0.540 61.569 62.100 0.015 0.000 0.991 205 T CB 1.536 70.436 68.868 0.054 0.000 0.981 205 T HN 0.044 nan 8.240 nan 0.000 0.457 206 K N 2.093 122.472 120.400 -0.034 0.000 2.164 206 K HA 0.816 5.137 4.320 0.001 0.000 0.258 206 K C -1.008 175.555 176.600 -0.062 0.000 0.951 206 K CA -0.856 55.399 56.287 -0.054 0.000 0.844 206 K CB 2.206 34.675 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.247 122.111 119.914 -0.084 0.000 2.808 207 V HA 0.254 4.375 4.120 0.001 0.000 0.308 207 V C -1.377 174.652 176.094 -0.108 0.000 1.099 207 V CA -0.978 61.269 62.300 -0.089 0.000 0.920 207 V CB 2.323 34.082 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.395 123.740 120.400 -0.093 0.000 2.391 208 D HA 0.443 5.083 4.640 0.001 0.000 0.245 208 D C -0.653 175.594 176.300 -0.088 0.000 1.069 208 D CA -0.407 53.529 54.000 -0.106 0.000 0.831 208 D CB 2.632 43.385 40.800 -0.078 0.000 1.204 208 D HN 0.468 nan 8.370 nan 0.000 0.503 209 K N 2.238 122.573 120.400 -0.108 0.000 2.535 209 K HA 0.304 4.624 4.320 0.001 0.000 0.253 209 K C -0.567 176.023 176.600 -0.018 0.000 0.953 209 K CA -0.766 55.487 56.287 -0.057 0.000 0.863 209 K CB 1.800 34.266 32.500 -0.057 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.262 123.778 120.500 0.028 0.000 2.340 210 R HA 0.297 4.638 4.340 0.001 0.000 0.300 210 R C -1.147 175.230 176.300 0.127 0.000 1.069 210 R CA -0.405 55.745 56.100 0.083 0.000 0.984 210 R CB 0.879 31.216 30.300 0.062 0.000 1.003 210 R HN 0.319 nan 8.270 nan 0.000 0.459 211 V N 5.283 125.323 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.363 175.860 176.094 0.214 0.000 1.025 211 V CA -0.605 61.826 62.300 0.217 0.000 0.859 211 V CB 1.417 33.421 31.823 0.302 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.494 124.786 120.200 0.154 0.000 2.433 212 E HA 0.565 4.916 4.350 0.001 0.000 0.273 212 E C -2.931 173.728 176.600 0.099 0.000 0.950 212 E CA -2.494 53.991 56.400 0.141 0.000 0.796 212 E CB 1.858 31.629 29.700 0.119 0.000 1.330 212 E HN 0.304 nan 8.360 nan 0.000 0.455 213 P HA 0.023 nan 4.420 nan 0.000 0.238 213 P C -0.106 177.223 177.300 0.047 0.000 1.729 213 P CA 0.159 63.292 63.100 0.055 0.000 1.055 213 P CB -0.111 31.618 31.700 0.048 0.000 1.980 214 K N 0.581 121.011 120.400 0.050 0.000 2.470 214 K HA -0.276 4.045 4.320 0.001 0.000 0.104 214 K C 0.771 177.392 176.600 0.035 0.000 1.194 214 K CA 1.754 58.066 56.287 0.042 0.000 0.725 214 K CB -1.267 31.255 32.500 0.036 0.000 0.445 214 K HN 0.337 nan 8.250 nan 0.000 1.067 215 S N 0.000 115.717 115.700 0.028 0.000 2.498 215 S HA 0.000 4.471 4.470 0.001 0.000 0.327 215 S CA 0.000 58.214 58.200 0.023 0.000 1.107 215 S CB 0.000 63.212 63.200 0.021 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517