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 3idg_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 XXGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLX XQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSC 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 3.939 124.528 120.570 0.032 0.000 2.353 2 I HA 0.345 4.516 4.170 0.001 0.000 0.293 2 I C 0.294 176.460 176.117 0.083 0.000 0.992 2 I CA -0.357 60.982 61.300 0.065 0.000 1.268 2 I CB 1.890 39.852 38.000 -0.063 0.000 1.387 2 I HN 0.666 nan 8.210 nan 0.000 0.478 3 T N 4.266 118.897 114.554 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 61.363 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 1.105 122.424 121.223 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 44.574 42.059 0.135 0.000 1.354 4 L HN 0.883 nan 8.230 nan 0.000 0.415 5 K N 1.194 121.660 120.400 0.111 0.000 2.553 5 K HA 0.548 4.869 4.320 0.001 0.000 0.250 5 K C -1.437 175.228 176.600 0.109 0.000 0.953 5 K CA -0.605 55.744 56.287 0.104 0.000 0.800 5 K CB 1.748 34.299 32.500 0.084 0.000 1.243 5 K HN 0.552 nan 8.250 nan 0.000 0.435 6 E N 1.189 121.472 120.200 0.137 0.000 2.301 6 E HA 0.321 4.671 4.350 0.001 0.000 0.275 6 E C -0.890 175.808 176.600 0.163 0.000 1.030 6 E CA -0.284 56.239 56.400 0.205 0.000 0.852 6 E CB 1.627 31.495 29.700 0.280 0.000 1.060 6 E HN 0.569 nan 8.360 nan 0.000 0.401 7 S N 0.473 116.273 115.700 0.166 0.000 2.564 7 S HA 0.944 5.414 4.470 0.001 0.000 0.274 7 S C -0.067 174.573 174.600 0.067 0.000 1.124 7 S CA -0.323 57.934 58.200 0.095 0.000 0.869 7 S CB 2.113 65.352 63.200 0.066 0.000 1.105 7 S HN 0.806 nan 8.310 nan 0.000 0.472 8 G N 0.615 109.431 108.800 0.027 0.000 2.327 8 G HA2 0.491 4.452 3.960 0.001 0.000 0.291 8 G HA3 0.491 4.452 3.960 0.001 0.000 0.291 8 G C -3.511 171.380 174.900 -0.016 0.000 1.290 8 G CA -0.591 44.501 45.100 -0.014 0.000 0.857 8 G HN 0.774 nan 8.290 nan 0.000 0.520 9 P HA 0.334 nan 4.420 nan 0.000 0.280 9 P C -1.999 175.298 177.300 -0.006 0.000 1.244 9 P CA -1.308 61.783 63.100 -0.016 0.000 0.784 9 P CB 1.675 33.361 31.700 -0.023 0.000 0.913 10 P HA 0.056 nan 4.420 nan 0.000 0.227 10 P C -0.018 177.317 177.300 0.057 0.000 1.161 10 P CA 0.761 63.880 63.100 0.032 0.000 0.788 10 P CB 0.461 32.177 31.700 0.027 0.000 0.822 11 L N -0.419 120.842 121.223 0.063 0.000 2.386 11 L HA 0.440 4.781 4.340 0.001 0.000 0.271 11 L C -0.350 176.563 176.870 0.072 0.000 0.993 11 L CA -0.770 54.136 54.840 0.111 0.000 0.819 11 L CB 2.437 44.597 42.059 0.167 0.000 1.294 11 L HN -0.330 nan 8.230 nan 0.000 0.414 12 V N 2.310 122.265 119.914 0.068 0.000 2.971 12 V HA 0.501 4.622 4.120 0.001 0.000 0.309 12 V C -0.532 175.572 176.094 0.017 0.000 1.130 12 V CA -1.176 61.138 62.300 0.022 0.000 0.964 12 V CB 2.596 34.407 31.823 -0.019 0.000 1.029 12 V HN 0.598 nan 8.190 nan 0.000 0.427 13 K N 3.223 123.620 120.400 -0.005 0.000 2.118 13 K HA 0.507 4.828 4.320 0.001 0.000 0.267 13 K C -2.686 173.895 176.600 -0.032 0.000 0.991 13 K CA -1.698 54.574 56.287 -0.026 0.000 0.916 13 K CB 1.133 33.613 32.500 -0.032 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 0.249 177.527 177.300 -0.035 0.000 1.193 14 P CA 0.986 64.064 63.100 -0.037 0.000 0.770 14 P CB 0.389 32.062 31.700 -0.044 0.000 0.836 15 T N -1.983 112.551 114.554 -0.033 0.000 9.266 15 T HA -0.284 4.067 4.350 0.001 0.000 0.342 15 T C 0.437 175.115 174.700 -0.036 0.000 1.919 15 T CA 1.122 63.202 62.100 -0.033 0.000 2.973 15 T CB -2.193 66.656 68.868 -0.031 0.000 2.373 15 T HN 0.540 nan 8.240 nan 0.000 1.071 16 Q N 1.319 121.096 119.800 -0.038 0.000 2.500 16 Q HA 0.533 4.874 4.340 0.001 0.000 0.215 16 Q C -0.026 175.942 176.000 -0.054 0.000 1.062 16 Q CA 0.140 55.918 55.803 -0.042 0.000 0.996 16 Q CB 0.510 29.225 28.738 -0.038 0.000 1.239 16 Q HN 0.450 nan 8.270 nan 0.000 0.578 17 T N 1.531 116.050 114.554 -0.059 0.000 2.795 17 T HA 0.433 4.783 4.350 0.001 0.000 0.282 17 T C -0.974 173.669 174.700 -0.094 0.000 0.980 17 T CA -0.557 61.498 62.100 -0.076 0.000 1.012 17 T CB 0.538 69.365 68.868 -0.068 0.000 0.936 17 T HN 0.262 nan 8.240 nan 0.000 0.457 18 L N 3.790 124.934 121.223 -0.131 0.000 2.305 18 L HA 0.614 4.955 4.340 0.001 0.000 0.284 18 L C -0.405 176.339 176.870 -0.210 0.000 1.013 18 L CA 0.083 54.816 54.840 -0.178 0.000 0.819 18 L CB 1.470 43.385 42.059 -0.241 0.000 1.227 18 L HN 0.548 nan 8.230 nan 0.000 0.417 19 T N 6.621 121.065 114.554 -0.184 0.000 2.786 19 T HA 0.589 4.940 4.350 0.001 0.000 0.283 19 T C -0.450 174.133 174.700 -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 0.442 nan 8.240 nan 0.000 0.440 20 L N 2.912 123.968 121.223 -0.278 0.000 2.346 20 L HA 0.606 4.947 4.340 0.001 0.000 0.276 20 L C 0.117 176.966 176.870 -0.035 0.000 1.006 20 L CA -0.825 53.868 54.840 -0.245 0.000 0.817 20 L CB 2.095 43.786 42.059 -0.613 0.000 1.272 20 L HN 0.542 nan 8.230 nan 0.000 0.421 21 T N 0.906 115.559 114.554 0.165 0.000 2.807 21 T HA 0.256 4.607 4.350 0.001 0.000 0.279 21 T C -0.844 174.088 174.700 0.388 0.000 0.993 21 T CA -0.350 61.907 62.100 0.261 0.000 0.970 21 T CB 1.566 70.505 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 0.093 174.280 174.090 0.161 0.000 1.270 22 c CA -0.397 56.051 56.329 0.198 0.000 1.559 22 c CB -1.144 41.358 42.510 -0.014 0.000 2.239 22 c HN 0.893 nan 8.230 nan 0.000 0.488 23 S N 5.679 121.429 115.700 0.082 0.000 2.451 23 S HA 0.841 5.312 4.470 0.001 0.000 0.301 23 S C -0.664 173.928 174.600 -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 64.026 63.200 -0.080 0.000 1.017 23 S HN 0.752 nan 8.310 nan 0.000 0.482 24 F N -0.387 119.493 119.950 -0.115 0.000 2.640 24 F HA 0.934 5.461 4.527 0.001 0.000 0.324 24 F C -0.193 175.459 175.800 -0.247 0.000 1.077 24 F CA -1.133 56.772 58.000 -0.159 0.000 0.965 24 F CB 1.094 39.971 39.000 -0.204 0.000 1.351 24 F HN 0.542 nan 8.300 nan 0.000 0.487 25 S N -1.392 114.345 115.700 0.061 0.000 2.607 25 S HA 0.719 5.190 4.470 0.001 0.000 0.273 25 S C 0.021 174.647 174.600 0.044 0.000 1.148 25 S CA -0.420 57.766 58.200 -0.025 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 0.052 108.875 108.800 0.038 0.000 2.194 26 G HA2 -0.068 3.892 3.960 0.001 0.000 0.236 26 G HA3 -0.068 3.892 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 2.005 nan 8.290 nan 0.000 0.520 27 F N -1.031 118.973 119.950 0.090 0.000 2.741 27 F HA 0.855 5.383 4.527 0.001 0.000 0.313 27 F C -0.574 175.348 175.800 0.203 0.000 1.153 27 F CA -0.851 57.194 58.000 0.076 0.000 0.931 27 F CB 1.193 40.173 39.000 -0.033 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 0.363 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 4.237 125.666 121.223 0.343 0.000 2.660 29 L HA 0.276 4.617 4.340 0.001 0.000 0.238 29 L C 1.650 178.634 176.870 0.191 0.000 1.161 29 L CA 0.901 55.910 54.840 0.281 0.000 0.937 29 L CB -0.793 41.445 42.059 0.299 0.000 1.122 29 L HN 0.809 nan 8.230 nan 0.000 0.435 30 S N -3.935 111.873 115.700 0.181 0.000 2.559 30 S HA 0.194 4.665 4.470 0.001 0.000 0.226 30 S C 0.430 175.122 174.600 0.153 0.000 1.000 30 S CA -0.656 57.629 58.200 0.142 0.000 0.948 30 S CB 0.116 63.387 63.200 0.118 0.000 0.870 30 S HN 0.226 nan 8.310 nan 0.000 0.497 31 D N 2.106 122.614 120.400 0.179 0.000 2.362 31 D HA 0.210 4.850 4.640 0.001 0.000 0.242 31 D C -0.314 176.085 176.300 0.165 0.000 1.132 31 D CA -0.408 53.703 54.000 0.185 0.000 0.907 31 D CB 0.231 41.153 40.800 0.205 0.000 1.195 31 D HN 0.275 nan 8.370 nan 0.000 0.429 32 F N 1.172 121.162 119.950 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 0.667 58.694 58.000 0.045 0.000 1.233 32 F CB -0.007 39.012 39.000 0.030 0.000 1.067 32 F HN 0.556 nan 8.300 nan 0.000 0.564 33 G N 3.977 112.224 108.800 -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 0.296 175.042 174.900 -0.257 0.000 0.986 33 G CA 0.358 45.036 45.100 -0.704 0.000 0.677 33 G HN 0.750 nan 8.290 nan 0.000 0.532 34 V N -0.267 119.546 119.914 -0.169 0.000 3.376 34 V HA 0.665 4.785 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 63.074 62.300 -0.203 0.000 1.126 34 V CB 1.365 33.105 31.823 -0.138 0.000 1.085 34 V HN 1.360 nan 8.190 nan 0.000 0.480 35 G N -0.009 108.519 108.800 -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 -2.480 172.127 174.900 -0.489 0.000 1.427 35 G CA -0.758 44.120 45.100 -0.370 0.000 0.792 35 G HN 0.546 nan 8.290 nan 0.000 0.498 36 W N -0.430 120.670 121.300 -0.333 0.000 2.785 36 W HA 0.762 5.423 4.660 0.001 0.000 0.333 36 W C -0.705 175.671 176.519 -0.238 0.000 1.062 36 W CA -0.596 56.627 57.345 -0.204 0.000 1.233 36 W CB 2.364 31.745 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 0.220 0.000 2.769 37 I HA 0.512 4.683 4.170 0.001 0.000 0.298 37 I C -0.207 176.108 176.117 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 40.129 38.000 0.313 0.000 1.235 37 I HN 0.370 nan 8.210 nan 0.000 0.423 38 R N 4.015 124.610 120.500 0.159 0.000 2.888 38 R HA 0.772 5.113 4.340 0.001 0.000 0.266 38 R C -1.383 174.943 176.300 0.044 0.000 1.020 38 R CA -0.811 55.218 56.100 -0.119 0.000 0.963 38 R CB 2.047 31.972 30.300 -0.625 0.000 1.197 38 R HN 0.681 nan 8.270 nan 0.000 0.481 39 Q N 1.832 121.606 119.800 -0.044 0.000 2.483 39 Q HA 0.377 4.717 4.340 0.001 0.000 0.245 39 Q C -2.607 173.393 176.000 -0.000 0.000 0.902 39 Q CA -1.944 53.906 55.803 0.079 0.000 0.767 39 Q CB 2.334 31.245 28.738 0.288 0.000 1.341 39 Q HN 0.439 nan 8.270 nan 0.000 0.453 40 P HA 0.114 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 -0.979 62.129 63.100 0.013 0.000 0.776 40 P CB -0.106 31.607 31.700 0.023 0.000 0.876 41 P HA -0.071 nan 4.420 nan 0.000 0.262 41 P C 0.986 178.325 177.300 0.066 0.000 1.182 41 P CA 1.181 64.323 63.100 0.069 0.000 0.761 41 P CB -0.076 31.676 31.700 0.087 0.000 0.795 42 G N 2.185 111.024 108.800 0.065 0.000 2.189 42 G HA2 -0.261 3.699 3.960 0.001 0.000 0.267 42 G HA3 -0.261 3.699 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 0.358 45.492 45.100 0.057 0.000 0.644 42 G HN 0.583 nan 8.290 nan 0.000 0.537 43 K N 0.152 120.585 120.400 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 1.136 33.665 32.500 0.049 0.000 1.286 43 K HN 0.401 nan 8.250 nan 0.000 0.500 44 A N 0.757 123.612 122.820 0.057 0.000 2.296 44 A HA 0.359 4.679 4.320 0.001 0.000 0.264 44 A C 0.001 177.640 177.584 0.092 0.000 1.097 44 A CA -0.465 51.610 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 0.475 121.762 121.223 0.106 0.000 2.417 45 L HA 0.340 4.681 4.340 0.001 0.000 0.268 45 L C 0.622 177.596 176.870 0.175 0.000 1.158 45 L CA 0.177 55.116 54.840 0.166 0.000 0.819 45 L CB 0.609 42.777 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 -1.577 175.182 176.600 0.265 0.000 0.882 46 E CA -0.796 55.724 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 6.254 127.620 121.300 0.110 0.000 2.216 47 W HA 0.192 4.852 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 0.018 57.428 57.345 0.109 0.000 1.213 47 W CB 0.613 30.120 29.460 0.079 0.000 1.171 47 W HN 0.681 nan 8.180 nan 0.000 0.557 48 L N 4.304 125.198 121.223 -0.549 0.000 2.515 48 L HA 0.570 4.911 4.340 0.001 0.000 0.202 48 L C 0.810 177.182 176.870 -0.830 0.000 1.056 48 L CA 0.322 54.901 54.840 -0.435 0.000 0.847 48 L CB -0.552 41.428 42.059 -0.132 0.000 1.131 48 L HN 0.512 nan 8.230 nan 0.000 0.484 49 A N -0.258 121.785 122.820 -1.296 0.000 2.522 49 A HA 0.674 4.994 4.320 0.001 0.000 0.291 49 A C -1.968 175.223 177.584 -0.656 0.000 1.039 49 A CA -0.332 51.118 52.037 -0.978 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 -0.036 120.331 120.570 -0.337 0.000 2.918 50 I HA 0.769 4.939 4.170 0.001 0.000 0.301 50 I C -1.933 174.001 176.117 -0.306 0.000 1.312 50 I CA -0.914 60.239 61.300 -0.245 0.000 1.007 50 I CB 1.856 39.795 38.000 -0.102 0.000 1.281 50 I HN 0.889 nan 8.210 nan 0.000 0.440 51 I N 5.210 125.551 120.570 -0.383 0.000 2.619 51 I HA 0.493 4.664 4.170 0.001 0.000 0.292 51 I C -1.629 174.228 176.117 -0.433 0.000 1.100 51 I CA -0.398 60.735 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 0.550 nan 8.210 nan 0.000 0.420 52 Y N 3.554 123.814 120.300 -0.065 0.000 2.534 52 Y HA 0.260 4.811 4.550 0.001 0.000 0.329 52 Y C 1.600 177.470 175.900 -0.049 0.000 1.154 52 Y CA -0.110 57.937 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 -0.618 115.150 115.700 0.114 0.000 2.419 53 S HA -0.206 4.265 4.470 0.001 0.000 0.233 53 S C 1.022 175.673 174.600 0.085 0.000 1.016 53 S CA 1.592 59.845 58.200 0.089 0.000 0.974 53 S CB -0.518 62.728 63.200 0.076 0.000 0.786 53 S HN 0.825 nan 8.310 nan 0.000 0.492 54 D N 0.318 120.760 120.400 0.071 0.000 2.336 54 D HA 0.065 4.706 4.640 0.001 0.000 0.229 54 D C 0.391 176.731 176.300 0.067 0.000 1.061 54 D CA 0.634 54.666 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 0.409 nan 8.370 nan 0.000 0.525 55 D N -0.766 119.691 120.400 0.094 0.000 3.090 55 D HA -0.211 4.430 4.640 0.001 0.000 0.215 55 D C -0.861 175.497 176.300 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 0.443 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 0.398 5.038 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 54.430 54.000 0.119 0.000 0.890 56 D CB 0.639 41.468 40.800 0.049 0.000 1.201 56 D HN 0.211 nan 8.370 nan 0.000 0.433 57 K N 2.558 123.006 120.400 0.080 0.000 2.375 57 K HA 0.634 4.955 4.320 0.001 0.000 0.249 57 K C -0.555 175.975 176.600 -0.116 0.000 0.942 57 K CA -1.025 55.219 56.287 -0.071 0.000 0.806 57 K CB 1.989 34.401 32.500 -0.147 0.000 1.227 57 K HN 0.257 nan 8.250 nan 0.000 0.430 58 R N 1.819 122.168 120.500 -0.251 0.000 2.698 58 R HA 0.438 4.779 4.340 0.001 0.000 0.275 58 R C -1.396 174.772 176.300 -0.221 0.000 1.001 58 R CA -0.847 55.223 56.100 -0.051 0.000 0.896 58 R CB 1.273 31.723 30.300 0.250 0.000 1.218 58 R HN 0.611 nan 8.270 nan 0.000 0.462 59 Y N -0.832 119.604 120.300 0.227 0.000 2.545 59 Y HA 0.312 4.863 4.550 0.001 0.000 0.348 59 Y C 0.706 176.777 175.900 0.284 0.000 1.002 59 Y CA -0.852 57.321 58.100 0.121 0.000 1.039 59 Y CB 2.048 40.540 38.460 0.054 0.000 1.271 59 Y HN 0.569 nan 8.280 nan 0.000 0.467 60 S N 2.712 118.644 115.700 0.387 0.000 2.546 60 S HA 0.048 4.519 4.470 0.001 0.000 0.290 60 S C -1.885 172.878 174.600 0.273 0.000 1.290 60 S CA -0.783 57.663 58.200 0.409 0.000 1.069 60 S CB 0.622 63.979 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 1.678 179.040 177.300 0.103 0.000 1.150 61 P CA 0.987 64.176 63.100 0.148 0.000 0.832 61 P CB -0.015 31.758 31.700 0.123 0.000 0.787 62 S N -1.203 114.561 115.700 0.107 0.000 2.442 62 S HA -0.068 4.402 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 0.973 59.219 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 1.566 122.827 121.223 0.064 0.000 2.966 63 L HA 0.316 4.657 4.340 0.001 0.000 0.262 63 L C 1.774 178.629 176.870 -0.025 0.000 1.165 63 L CA 0.229 55.084 54.840 0.026 0.000 0.978 63 L CB -1.684 40.399 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 4.444 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 2.786 55.770 53.050 -0.110 0.000 0.870 64 N CB 0.344 38.817 38.487 -0.024 0.000 1.045 64 N HN 0.456 nan 8.380 nan 0.000 0.434 65 T N -1.834 112.649 114.554 -0.118 0.000 2.929 65 T HA -0.047 4.304 4.350 0.001 0.000 0.271 65 T C 1.693 176.316 174.700 -0.130 0.000 1.085 65 T CA 0.910 62.940 62.100 -0.118 0.000 1.125 65 T CB -0.213 68.615 68.868 -0.066 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 R N -0.023 120.403 120.500 -0.122 0.000 2.334 66 R HA 0.446 4.787 4.340 0.001 0.000 0.212 66 R C 0.014 176.229 176.300 -0.142 0.000 0.897 66 R CA -0.089 55.945 56.100 -0.110 0.000 1.056 66 R CB 0.259 30.517 30.300 -0.070 0.000 1.046 66 R HN 0.363 nan 8.270 nan 0.000 0.513 67 L N 0.586 121.683 121.223 -0.210 0.000 2.325 67 L HA 0.462 4.802 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 -0.554 54.166 54.840 -0.200 0.000 0.811 67 L CB 2.178 44.193 42.059 -0.073 0.000 1.249 67 L HN -0.121 nan 8.230 nan 0.000 0.431 68 T N 3.504 118.018 114.554 -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 1.983 70.849 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 0.775 4.946 4.170 0.001 0.000 0.297 69 I C -0.576 175.617 176.117 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 5.874 120.497 114.554 0.114 0.000 2.843 70 T HA 0.499 4.849 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 0.747 nan 8.240 nan 0.000 0.504 71 K N 1.432 121.892 120.400 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 55.412 56.287 0.121 0.000 0.828 71 K CB 2.065 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 2.113 122.565 120.400 0.086 0.000 2.408 72 D HA 0.139 4.779 4.640 0.001 0.000 0.261 72 D C 0.025 176.343 176.300 0.029 0.000 1.190 72 D CA -0.360 53.666 54.000 0.042 0.000 0.910 72 D CB 1.507 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 0.705 115.293 114.554 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 0.139 69.055 68.868 0.081 0.000 0.864 73 T HN 0.251 nan 8.240 nan 0.000 0.444 74 S N 0.798 116.495 115.700 -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 0.665 58.848 58.200 -0.029 0.000 0.949 74 S CB -0.056 63.135 63.200 -0.015 0.000 0.774 74 S HN 0.497 nan 8.310 nan 0.000 0.510 75 K N 0.872 121.214 120.400 -0.097 0.000 2.374 75 K HA 0.217 4.538 4.320 0.001 0.000 0.196 75 K C -0.429 175.992 176.600 -0.297 0.000 1.023 75 K CA -0.117 56.081 56.287 -0.148 0.000 1.103 75 K CB -0.002 32.434 32.500 -0.106 0.000 0.848 75 K HN 0.297 nan 8.250 nan 0.000 0.528 76 N N 2.406 120.875 118.700 -0.385 0.000 2.714 76 N HA -0.209 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 52.970 53.050 -0.980 0.000 0.726 76 N CB -0.651 37.194 38.487 -1.071 0.000 0.908 76 N HN 0.309 nan 8.380 nan 0.000 0.542 77 Q N -0.502 119.027 119.800 -0.452 0.000 2.421 77 Q HA 0.750 5.091 4.340 0.001 0.000 0.280 77 Q C -1.119 174.982 176.000 0.168 0.000 1.085 77 Q CA -0.910 54.811 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 1.580 121.658 119.914 0.274 0.000 2.638 78 V HA 0.494 4.615 4.120 0.001 0.000 0.306 78 V C -0.839 175.471 176.094 0.360 0.000 1.052 78 V CA -0.683 61.800 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 5.615 125.693 119.914 0.273 0.000 2.555 79 V HA 0.584 4.705 4.120 0.001 0.000 0.302 79 V C -0.678 175.474 176.094 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 5.806 126.932 121.223 -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 0.014 54.613 54.840 -0.402 0.000 0.825 80 L CB 1.821 43.173 42.059 -1.179 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 0.872 4.993 4.120 0.001 0.000 0.273 82 V C -0.791 175.291 176.094 -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 33.241 31.823 -0.036 0.000 1.250 82 V HN 1.292 nan 8.190 nan 0.000 0.463 83 S N 1.019 116.716 115.700 -0.006 0.000 2.697 83 S HA 0.854 5.325 4.470 0.001 0.000 0.289 83 S C -2.397 172.204 174.600 0.002 0.000 1.149 83 S CA -1.088 57.107 58.200 -0.009 0.000 0.850 83 S CB 1.926 65.122 63.200 -0.008 0.000 1.151 83 S HN 0.618 nan 8.310 nan 0.000 0.491 84 P HA -0.116 nan 4.420 nan 0.000 0.216 84 P C 1.667 178.978 177.300 0.018 0.000 1.150 84 P CA 1.757 64.854 63.100 -0.004 0.000 0.843 84 P CB -0.392 31.291 31.700 -0.030 0.000 0.787 85 V N -3.289 116.637 119.914 0.019 0.000 3.026 85 V HA -0.137 3.983 4.120 0.001 0.000 0.265 85 V C 1.253 177.380 176.094 0.053 0.000 1.121 85 V CA 1.810 64.128 62.300 0.030 0.000 1.142 85 V CB -1.393 30.445 31.823 0.025 0.000 0.730 85 V HN 0.055 nan 8.190 nan 0.000 0.503 86 D N 1.277 121.720 120.400 0.071 0.000 2.349 86 D HA 0.035 4.676 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 1.051 55.130 54.000 0.131 0.000 0.879 86 D CB 0.165 41.039 40.800 0.122 0.000 0.906 86 D HN 0.699 nan 8.370 nan 0.000 0.528 87 T N -0.511 114.117 114.554 0.124 0.000 2.834 87 T HA 0.484 4.835 4.350 0.001 0.000 0.298 87 T C -0.101 174.669 174.700 0.117 0.000 0.966 87 T CA -0.357 61.832 62.100 0.148 0.000 1.141 87 T CB 1.154 70.094 68.868 0.119 0.000 0.905 87 T HN 0.086 nan 8.240 nan 0.000 0.535 88 A N 3.360 126.263 122.820 0.139 0.000 2.544 88 A HA 0.613 4.934 4.320 0.001 0.000 0.291 88 A C -0.209 177.352 177.584 -0.040 0.000 1.055 88 A CA -1.030 50.985 52.037 -0.036 0.000 0.651 88 A CB 0.750 19.569 19.000 -0.303 0.000 1.296 88 A HN 0.783 nan 8.150 nan 0.000 0.431 89 T N 1.382 115.840 114.554 -0.160 0.000 2.771 89 T HA 0.559 4.910 4.350 0.001 0.000 0.291 89 T C -1.286 173.129 174.700 -0.476 0.000 0.954 89 T CA 0.619 62.574 62.100 -0.243 0.000 1.045 89 T CB -0.136 68.534 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 5.089 4.550 0.001 0.000 0.338 90 Y C -0.288 175.589 175.900 -0.040 0.000 0.992 90 Y CA -1.123 56.954 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 2.336 122.527 119.950 0.402 0.000 2.508 91 F HA 0.616 5.144 4.527 0.001 0.000 0.325 91 F C 0.066 175.835 175.800 -0.052 0.000 1.090 91 F CA -1.183 56.969 58.000 0.252 0.000 0.945 91 F CB 1.121 40.344 39.000 0.371 0.000 1.156 91 F HN 0.488 nan 8.300 nan 0.000 0.463 92 c N 0.981 119.429 118.600 -0.253 0.000 2.399 92 c HA 1.020 5.591 4.570 0.001 0.000 0.348 92 c C -0.233 173.534 174.090 -0.537 0.000 1.183 92 c CA -0.738 55.080 56.329 -0.852 0.000 2.023 92 c CB 0.638 42.328 42.510 -1.366 0.000 2.361 92 c HN 1.147 nan 8.230 nan 0.000 0.521 93 A N 0.578 123.007 122.820 -0.651 0.000 2.594 93 A HA 0.664 4.985 4.320 0.001 0.000 0.295 93 A C -1.130 176.155 177.584 -0.499 0.000 1.071 93 A CA -0.345 51.292 52.037 -0.668 0.000 0.685 93 A CB 0.850 19.015 19.000 -1.392 0.000 1.285 93 A HN 1.173 nan 8.150 nan 0.000 0.405 94 H N 1.517 120.284 119.070 -0.505 0.000 2.525 94 H HA 0.558 5.115 4.556 0.001 0.000 0.339 94 H C -0.479 174.578 175.328 -0.450 0.000 1.109 94 H CA -0.022 55.691 56.048 -0.559 0.000 1.352 94 H CB 0.802 30.194 29.762 -0.617 0.000 1.461 94 H HN 0.714 nan 8.280 nan 0.000 0.533 95 R N 4.640 124.527 120.500 -1.020 0.000 2.476 95 R HA 0.269 4.610 4.340 0.001 0.000 0.305 95 R C -0.590 175.163 176.300 -0.912 0.000 0.965 95 R CA -0.815 54.867 56.100 -0.696 0.000 0.867 95 R CB 1.168 31.206 30.300 -0.436 0.000 1.176 95 R HN 0.706 nan 8.270 nan 0.000 0.447 96 R N 1.159 121.352 120.500 -0.512 0.000 2.694 96 R HA 0.212 4.553 4.340 0.001 0.000 0.268 96 R C 0.299 176.477 176.300 -0.204 0.000 1.061 96 R CA 0.713 56.650 56.100 -0.273 0.000 1.133 96 R CB 0.886 31.155 30.300 -0.053 0.000 1.020 96 R HN 0.777 nan 8.270 nan 0.000 0.475 97 G N 2.226 110.945 108.800 -0.136 0.000 2.511 97 G HA2 0.426 4.387 3.960 0.001 0.000 0.316 97 G HA3 0.426 4.387 3.960 0.001 0.000 0.316 97 G C -2.476 172.411 174.900 -0.021 0.000 1.210 97 G CA -1.410 43.611 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 0.700 178.089 177.300 0.150 0.000 1.200 98 P CA 0.056 63.219 63.100 0.106 0.000 0.772 98 P CB 0.563 32.367 31.700 0.174 0.000 0.855 99 T N 1.695 116.305 114.554 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 0.632 62.780 62.100 0.080 0.000 1.018 99 T CB -0.689 68.208 68.868 0.048 0.000 0.981 99 T HN 0.199 nan 8.240 nan 0.000 0.555 100 M N 2.824 122.469 119.600 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 -0.945 54.337 55.300 -0.031 0.000 1.125 100 M CB 0.854 33.333 32.600 -0.201 0.000 1.527 100 M HN 0.145 nan 8.290 nan 0.000 0.447 101 D N 2.247 122.702 120.400 0.091 0.000 2.249 101 D HA 0.019 4.660 4.640 0.001 0.000 0.205 101 D C 0.139 176.568 176.300 0.215 0.000 0.962 101 D CA 0.594 54.690 54.000 0.159 0.000 0.860 101 D CB 0.383 41.246 40.800 0.104 0.000 0.955 101 D HN 0.313 nan 8.370 nan 0.000 0.505 102 V N 0.095 120.121 119.914 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 -1.064 61.359 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 1.527 122.809 121.300 -0.029 0.000 2.706 103 W HA 0.785 5.446 4.660 0.001 0.000 0.346 103 W C 0.664 177.204 176.519 0.035 0.000 1.071 103 W CA -0.533 56.796 57.345 -0.026 0.000 1.206 103 W CB 1.693 31.090 29.460 -0.106 0.000 1.413 103 W HN 0.794 nan 8.180 nan 0.000 0.542 104 G N 0.277 109.257 108.800 0.301 0.000 2.528 104 G HA2 0.275 4.236 3.960 0.001 0.000 0.289 104 G HA3 0.275 4.236 3.960 0.001 0.000 0.289 104 G C 0.589 175.717 174.900 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 -0.278 119.693 119.800 0.284 0.000 2.234 105 Q HA 0.228 4.569 4.340 0.001 0.000 0.206 105 Q C 1.058 177.298 176.000 0.399 0.000 0.980 105 Q CA 0.785 56.764 55.803 0.293 0.000 0.869 105 Q CB -0.240 28.605 28.738 0.178 0.000 0.912 105 Q HN 1.536 nan 8.270 nan 0.000 0.436 106 G N 0.974 109.962 108.800 0.313 0.000 2.697 106 G HA2 -0.086 3.875 3.960 0.001 0.000 0.686 106 G HA3 -0.086 3.875 3.960 0.001 0.000 0.686 106 G C -1.437 173.449 174.900 -0.024 0.000 1.179 106 G CA -0.338 44.742 45.100 -0.033 0.000 0.765 106 G HN 0.399 nan 8.290 nan 0.000 0.649 107 I N 1.376 121.921 120.570 -0.042 0.000 2.447 107 I HA 0.561 4.732 4.170 0.001 0.000 0.287 107 I C 0.463 176.610 176.117 0.050 0.000 1.023 107 I CA -0.693 60.634 61.300 0.046 0.000 1.083 107 I CB 1.613 39.682 38.000 0.115 0.000 1.245 107 I HN 0.619 nan 8.210 nan 0.000 0.434 108 T N 6.735 121.312 114.554 0.037 0.000 2.779 108 T HA 0.305 4.656 4.350 0.001 0.000 0.296 108 T C -0.254 174.505 174.700 0.097 0.000 0.938 108 T CA -0.218 61.918 62.100 0.060 0.000 1.119 108 T CB 0.675 69.568 68.868 0.042 0.000 0.891 108 T HN 0.287 nan 8.240 nan 0.000 0.526 109 V N 4.475 124.483 119.914 0.157 0.000 2.407 109 V HA 0.383 4.504 4.120 0.001 0.000 0.291 109 V C 0.263 176.450 176.094 0.155 0.000 1.018 109 V CA -0.836 61.544 62.300 0.133 0.000 0.842 109 V CB 1.878 33.753 31.823 0.087 0.000 0.996 109 V HN 0.920 nan 8.190 nan 0.000 0.426 110 T N 6.364 121.004 114.554 0.143 0.000 2.771 110 T HA 0.609 4.960 4.350 0.001 0.000 0.281 110 T C -0.125 174.671 174.700 0.160 0.000 0.982 110 T CA -0.150 62.060 62.100 0.184 0.000 0.978 110 T CB 0.934 69.960 68.868 0.263 0.000 0.930 110 T HN 0.406 nan 8.240 nan 0.000 0.447 111 I N 3.384 124.025 120.570 0.118 0.000 2.330 111 I HA 0.497 4.667 4.170 0.001 0.000 0.286 111 I C 0.185 176.314 176.117 0.020 0.000 1.025 111 I CA -0.351 60.987 61.300 0.062 0.000 1.197 111 I CB 0.927 38.950 38.000 0.037 0.000 1.358 111 I HN 0.560 nan 8.210 nan 0.000 0.467 112 S N 3.462 119.157 115.700 -0.010 0.000 2.543 112 S HA 0.230 4.700 4.470 0.001 0.000 0.273 112 S C 0.277 174.747 174.600 -0.218 0.000 1.152 112 S CA -0.567 57.541 58.200 -0.152 0.000 0.910 112 S CB 1.757 64.794 63.200 -0.272 0.000 1.105 112 S HN 0.603 nan 8.310 nan 0.000 0.465 113 S N 2.460 118.030 115.700 -0.217 0.000 2.763 113 S HA 0.265 4.736 4.470 0.001 0.000 0.237 113 S C 0.442 174.887 174.600 -0.258 0.000 0.966 113 S CA -0.266 57.823 58.200 -0.184 0.000 1.017 113 S CB -0.417 62.710 63.200 -0.122 0.000 0.780 113 S HN 0.627 nan 8.310 nan 0.000 0.476 114 T N 2.457 116.718 114.554 -0.488 0.000 2.907 114 T HA 0.524 4.875 4.350 0.001 0.000 0.284 114 T C -0.165 174.272 174.700 -0.439 0.000 1.004 114 T CA -0.299 61.467 62.100 -0.555 0.000 1.063 114 T CB 1.405 69.751 68.868 -0.870 0.000 0.992 114 T HN 0.352 nan 8.240 nan 0.000 0.483 115 S N 1.634 117.247 115.700 -0.145 0.000 2.537 115 S HA 0.371 4.842 4.470 0.001 0.000 0.301 115 S C -0.014 174.715 174.600 0.214 0.000 1.092 115 S CA -0.853 57.381 58.200 0.057 0.000 1.048 115 S CB 1.289 64.512 63.200 0.038 0.000 1.053 115 S HN 0.780 nan 8.310 nan 0.000 0.501 116 T N 3.398 118.138 114.554 0.311 0.000 2.517 116 T HA -0.083 4.268 4.350 0.001 0.000 0.229 116 T C -0.023 174.843 174.700 0.275 0.000 1.039 116 T CA 1.072 63.370 62.100 0.330 0.000 1.186 116 T CB -0.566 68.425 68.868 0.205 0.000 1.016 116 T HN 0.548 nan 8.240 nan 0.000 0.475 117 K N 2.122 122.731 120.400 0.348 0.000 2.535 117 K HA 0.534 4.854 4.320 0.001 0.000 0.251 117 K C 0.146 176.870 176.600 0.207 0.000 0.942 117 K CA -0.754 55.675 56.287 0.237 0.000 0.798 117 K CB 1.642 34.246 32.500 0.174 0.000 1.267 117 K HN 0.644 nan 8.250 nan 0.000 0.434 118 G N 3.640 112.535 108.800 0.158 0.000 2.503 118 G HA2 0.332 4.293 3.960 0.001 0.000 0.257 118 G HA3 0.332 4.293 3.960 0.001 0.000 0.257 118 G C -2.358 172.545 174.900 0.004 0.000 1.214 118 G CA -1.030 44.119 45.100 0.082 0.000 0.839 118 G HN 0.468 nan 8.290 nan 0.000 0.559 119 P HA 0.213 nan 4.420 nan 0.000 0.274 119 P C -0.368 176.878 177.300 -0.091 0.000 1.237 119 P CA -0.316 62.770 63.100 -0.023 0.000 0.793 119 P CB 1.375 33.013 31.700 -0.103 0.000 0.977 120 S N 0.382 115.998 115.700 -0.140 0.000 2.508 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C -0.122 174.112 174.600 -0.609 0.000 1.192 120 S CA -0.597 57.380 58.200 -0.372 0.000 1.070 120 S CB 0.787 63.767 63.200 -0.366 0.000 1.004 120 S HN 0.212 nan 8.310 nan 0.000 0.493 121 V N 4.401 123.916 119.914 -0.664 0.000 2.384 121 V HA 0.543 4.663 4.120 0.001 0.000 0.287 121 V C -0.944 174.800 176.094 -0.584 0.000 1.020 121 V CA -0.514 61.486 62.300 -0.500 0.000 0.850 121 V CB 0.532 32.206 31.823 -0.248 0.000 0.987 121 V HN 0.778 nan 8.190 nan 0.000 0.436 122 F N 5.602 125.579 119.950 0.045 0.000 2.561 122 F HA 0.661 5.189 4.527 0.001 0.000 0.321 122 F C -2.175 173.664 175.800 0.066 0.000 1.065 122 F CA -2.664 55.365 58.000 0.049 0.000 0.934 122 F CB 2.268 41.296 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 -0.215 63.003 63.100 0.197 0.000 0.794 123 P CB 1.615 33.411 31.700 0.160 0.000 0.955 124 L N 2.076 123.404 121.223 0.174 0.000 2.345 124 L HA 0.633 4.974 4.340 0.001 0.000 0.274 124 L C 0.121 177.052 176.870 0.100 0.000 0.999 124 L CA -0.583 54.335 54.840 0.130 0.000 0.849 124 L CB 1.445 43.589 42.059 0.141 0.000 1.220 124 L HN 0.406 nan 8.230 nan 0.000 0.422 125 A N 4.922 127.786 122.820 0.072 0.000 2.365 125 A HA 0.927 5.248 4.320 0.001 0.000 0.318 125 A C -2.200 175.400 177.584 0.026 0.000 1.091 125 A CA -1.241 50.826 52.037 0.050 0.000 0.763 125 A CB 0.888 19.925 19.000 0.061 0.000 1.248 125 A HN 0.502 nan 8.150 nan 0.000 0.442 134 G N 1.707 110.502 108.800 -0.009 0.000 3.541 134 G HA2 0.547 4.508 3.960 0.001 0.000 0.253 134 G HA3 0.547 4.508 3.960 0.001 0.000 0.253 134 G C 0.477 175.367 174.900 -0.017 0.000 1.017 134 G CA 1.120 46.214 45.100 -0.010 0.000 1.832 134 G HN 0.782 nan 8.290 nan 0.000 0.649 135 T N -0.330 114.211 114.554 -0.023 0.000 2.913 135 T HA 0.760 5.110 4.350 0.001 0.000 0.287 135 T C 0.271 174.943 174.700 -0.046 0.000 1.008 135 T CA 0.015 62.093 62.100 -0.037 0.000 1.067 135 T CB 1.296 70.141 68.868 -0.038 0.000 0.996 135 T HN 0.694 nan 8.240 nan 0.000 0.513 136 A N 0.654 123.431 122.820 -0.072 0.000 2.356 136 A HA 0.949 5.270 4.320 0.001 0.000 0.323 136 A C -0.061 177.447 177.584 -0.126 0.000 1.119 136 A CA -0.204 51.783 52.037 -0.082 0.000 0.790 136 A CB 1.030 19.980 19.000 -0.083 0.000 1.273 136 A HN 1.763 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 -0.890 120.215 121.223 -0.197 0.000 2.630 138 L HA 1.069 5.410 4.340 0.001 0.000 0.258 138 L C -0.104 176.711 176.870 -0.093 0.000 1.072 138 L CA -0.519 54.252 54.840 -0.116 0.000 0.885 138 L CB 1.501 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 -0.859 108.018 108.800 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 -2.088 173.104 174.900 0.486 0.000 1.260 139 G CA -0.333 44.990 45.100 0.372 0.000 0.853 139 G HN 0.807 nan 8.290 nan 0.000 0.480 140 c N -0.664 118.211 118.600 0.458 0.000 2.698 140 c HA 0.730 5.301 4.570 0.001 0.000 0.309 140 c C -0.777 173.445 174.090 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 0.094 0.000 2.020 140 c HN 0.820 nan 8.230 nan 0.000 0.474 141 L N 3.954 125.292 121.223 0.191 0.000 2.294 141 L HA 0.667 5.007 4.340 0.001 0.000 0.283 141 L C -0.642 176.315 176.870 0.146 0.000 1.015 141 L CA 0.120 55.081 54.840 0.201 0.000 0.831 141 L CB 1.086 43.302 42.059 0.262 0.000 1.217 141 L HN 0.515 nan 8.230 nan 0.000 0.420 142 V N 5.633 125.632 119.914 0.140 0.000 2.304 142 V HA 0.361 4.482 4.120 0.001 0.000 0.262 142 V C 0.304 176.527 176.094 0.215 0.000 1.061 142 V CA -0.500 61.859 62.300 0.099 0.000 0.872 142 V CB 0.315 32.182 31.823 0.074 0.000 1.077 142 V HN 0.713 nan 8.190 nan 0.000 0.480 143 K N 3.008 123.499 120.400 0.153 0.000 2.164 143 K HA 0.397 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 -0.531 55.875 56.287 0.199 0.000 0.844 143 K CB 0.857 33.523 32.500 0.277 0.000 1.099 143 K HN 0.636 nan 8.250 nan 0.000 0.435 144 D N 2.142 122.616 120.400 0.123 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 -0.961 175.065 175.900 0.210 0.000 1.029 145 Y CA -1.679 56.396 58.100 -0.042 0.000 1.080 145 Y CB 1.686 39.936 38.460 -0.350 0.000 1.284 145 Y HN -0.034 nan 8.280 nan 0.000 0.485 146 F N 2.885 122.980 119.950 0.240 0.000 2.672 146 F HA 0.610 5.137 4.527 0.001 0.000 0.311 146 F C -3.000 173.077 175.800 0.462 0.000 1.113 146 F CA -1.856 56.355 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 0.255 nan 4.420 nan 0.000 0.321 147 P C -0.992 176.264 177.300 -0.074 0.000 1.304 147 P CA -0.258 62.348 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 0.180 120.189 120.200 -0.318 0.000 2.392 148 E HA 0.223 4.574 4.350 0.001 0.000 0.259 148 E C -1.709 174.834 176.600 -0.095 0.000 1.108 148 E CA -0.850 55.416 56.400 -0.222 0.000 0.916 148 E CB -0.221 29.221 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 -1.123 176.166 177.300 -0.020 0.000 1.305 149 P CA -0.609 62.467 63.100 -0.040 0.000 0.874 149 P CB 1.670 33.334 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 -0.763 175.261 176.094 -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 33.657 31.823 -0.538 0.000 1.028 150 V HN 0.908 nan 8.190 nan 0.000 0.430 151 T N 2.575 117.064 114.554 -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 -0.679 61.375 62.100 -0.077 0.000 0.997 151 T CB 1.569 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 -0.089 175.950 176.094 -0.091 0.000 1.062 152 V CA -0.713 61.520 62.300 -0.112 0.000 0.901 152 V CB 1.936 33.714 31.823 -0.076 0.000 1.003 152 V HN 1.317 nan 8.190 nan 0.000 0.425 153 S N 2.522 118.113 115.700 -0.183 0.000 2.661 153 S HA 0.830 5.301 4.470 0.001 0.000 0.285 153 S C -1.795 172.622 174.600 -0.304 0.000 1.138 153 S CA -0.820 57.326 58.200 -0.091 0.000 0.855 153 S CB 1.938 65.114 63.200 -0.041 0.000 1.136 153 S HN 0.501 nan 8.310 nan 0.000 0.484 154 W N 0.753 122.064 121.300 0.018 0.000 2.666 154 W HA 0.552 5.212 4.660 0.001 0.000 0.334 154 W C -0.273 176.263 176.519 0.029 0.000 1.051 154 W CA -0.230 57.139 57.345 0.041 0.000 1.224 154 W CB 0.747 30.247 29.460 0.066 0.000 1.405 154 W HN 0.818 nan 8.180 nan 0.000 0.513 155 N N 1.908 120.720 118.700 0.187 0.000 2.686 155 N HA -0.240 4.501 4.740 0.001 0.000 0.261 155 N C 0.249 175.786 175.510 0.045 0.000 1.001 155 N CA 1.578 54.686 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 -2.709 112.993 115.700 0.003 0.000 3.402 156 S HA -0.187 4.283 4.470 0.001 0.000 0.329 156 S C 1.428 176.031 174.600 0.005 0.000 1.194 156 S CA 2.030 60.223 58.200 -0.012 0.000 0.951 156 S CB -1.496 61.696 63.200 -0.013 0.000 0.975 156 S HN 1.656 nan 8.310 nan 0.000 0.574 157 G N -0.728 108.091 108.800 0.032 0.000 2.201 157 G HA2 -0.030 3.930 3.960 0.001 0.000 0.212 157 G HA3 -0.030 3.930 3.960 0.001 0.000 0.212 157 G C 0.702 175.633 174.900 0.052 0.000 0.994 157 G CA 0.744 45.868 45.100 0.040 0.000 0.644 157 G HN 1.598 nan 8.290 nan 0.000 0.508 158 A N -0.480 122.375 122.820 0.057 0.000 2.123 158 A HA 0.624 4.945 4.320 0.001 0.000 0.214 158 A C 1.130 178.756 177.584 0.070 0.000 1.152 158 A CA 0.912 52.979 52.037 0.050 0.000 0.728 158 A CB 0.123 19.142 19.000 0.033 0.000 0.814 158 A HN 0.839 nan 8.150 nan 0.000 0.464 159 L N 1.242 122.539 121.223 0.123 0.000 2.265 159 L HA 0.332 4.672 4.340 0.001 0.000 0.289 159 L C 0.928 177.873 176.870 0.125 0.000 1.033 159 L CA 0.369 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 -1.970 112.616 114.554 0.054 0.000 3.105 160 T HA 0.051 4.402 4.350 0.001 0.000 0.257 160 T C 0.770 175.444 174.700 -0.042 0.000 0.949 160 T CA 0.280 62.393 62.100 0.021 0.000 0.959 160 T CB 0.112 68.992 68.868 0.020 0.000 1.205 160 T HN 0.528 nan 8.240 nan 0.000 0.496 161 S N 1.203 116.877 115.700 -0.043 0.000 2.531 161 S HA 0.494 4.964 4.470 0.001 0.000 0.279 161 S C 1.534 176.048 174.600 -0.143 0.000 1.305 161 S CA 0.312 58.465 58.200 -0.079 0.000 1.058 161 S CB 0.231 63.402 63.200 -0.048 0.000 0.899 161 S HN 1.659 nan 8.310 nan 0.000 0.493 162 G N 1.527 110.198 108.800 -0.215 0.000 2.159 162 G HA2 -0.224 3.737 3.960 0.001 0.000 0.256 162 G HA3 -0.224 3.737 3.960 0.001 0.000 0.256 162 G C 0.004 174.629 174.900 -0.458 0.000 0.977 162 G CA -0.007 44.906 45.100 -0.312 0.000 0.652 162 G HN 1.175 nan 8.290 nan 0.000 0.531 163 V N 0.720 120.386 119.914 -0.412 0.000 2.498 163 V HA 0.561 4.681 4.120 0.001 0.000 0.279 163 V C 0.240 176.076 176.094 -0.429 0.000 1.048 163 V CA -0.286 61.789 62.300 -0.374 0.000 0.967 163 V CB 1.276 33.010 31.823 -0.148 0.000 0.988 163 V HN 0.412 nan 8.190 nan 0.000 0.473 164 H N 1.615 120.597 119.070 -0.147 0.000 2.906 164 H HA 0.408 4.964 4.556 0.001 0.000 0.324 164 H C -0.466 174.692 175.328 -0.283 0.000 0.973 164 H CA -0.466 55.412 56.048 -0.285 0.000 1.321 164 H CB 1.560 31.066 29.762 -0.427 0.000 1.535 164 H HN 0.595 nan 8.280 nan 0.000 0.518 165 T N 4.792 119.288 114.554 -0.096 0.000 2.770 165 T HA 0.224 4.575 4.350 0.001 0.000 0.297 165 T C -0.197 174.426 174.700 -0.129 0.000 0.997 165 T CA -0.567 61.539 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 4.849 124.875 119.950 0.126 0.000 2.406 166 F HA 0.368 4.896 4.527 0.001 0.000 0.327 166 F C -1.317 174.536 175.800 0.089 0.000 1.153 166 F CA -2.236 55.818 58.000 0.090 0.000 1.218 166 F CB 0.058 39.106 39.000 0.081 0.000 1.215 166 F HN 0.327 nan 8.300 nan 0.000 0.570 167 P HA 0.202 nan 4.420 nan 0.000 0.271 167 P C -0.946 176.475 177.300 0.203 0.000 1.216 167 P CA -0.349 62.854 63.100 0.172 0.000 0.776 167 P CB 0.785 32.565 31.700 0.134 0.000 0.881 168 A N 2.964 125.891 122.820 0.179 0.000 2.425 168 A HA 0.431 4.752 4.320 0.001 0.000 0.242 168 A C 0.428 178.141 177.584 0.214 0.000 1.077 168 A CA -0.327 51.833 52.037 0.206 0.000 0.781 168 A CB -0.051 19.060 19.000 0.186 0.000 1.020 168 A HN 0.483 nan 8.150 nan 0.000 0.494 169 V N 0.515 120.548 119.914 0.199 0.000 2.667 169 V HA 0.630 4.750 4.120 0.001 0.000 0.308 169 V C -0.043 176.135 176.094 0.140 0.000 1.048 169 V CA -0.976 61.416 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 3.733 124.981 121.223 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 -0.143 0.000 1.059 170 L CA -0.167 54.537 54.840 -0.226 0.000 0.816 170 L CB 1.159 43.066 42.059 -0.254 0.000 1.191 170 L HN 0.902 nan 8.230 nan 0.000 0.431 171 Q N 1.570 121.277 119.800 -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 0.872 29.565 28.738 -0.076 0.000 1.235 171 Q HN 0.782 nan 8.270 nan 0.000 0.512 172 S N -0.455 115.201 115.700 -0.073 0.000 2.442 172 S HA -0.186 4.284 4.470 0.001 0.000 0.236 172 S C 1.795 176.343 174.600 -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 0.829 116.474 115.700 -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 58.870 58.200 -0.099 0.000 0.942 173 S CB -0.863 62.290 63.200 -0.079 0.000 0.768 173 S HN 1.568 nan 8.310 nan 0.000 0.520 174 G N 0.251 108.937 108.800 -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 -0.196 174.496 174.900 -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 -0.230 120.843 121.223 -0.250 0.000 2.330 175 L HA 0.724 5.065 4.340 0.001 0.000 0.271 175 L C 0.435 177.146 176.870 -0.264 0.000 1.013 175 L CA -1.583 53.156 54.840 -0.169 0.000 0.816 175 L CB 1.185 43.194 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 -0.322 0.000 2.334 176 Y HA 0.505 5.055 4.550 0.001 0.000 0.325 176 Y C 0.550 176.154 175.900 -0.493 0.000 1.308 176 Y CA -0.023 57.780 58.100 -0.495 0.000 1.389 176 Y CB 1.739 39.686 38.460 -0.855 0.000 1.328 176 Y HN 0.472 nan 8.280 nan 0.000 0.532 177 S N 1.535 117.213 115.700 -0.036 0.000 2.535 177 S HA 0.729 5.200 4.470 0.001 0.000 0.272 177 S C -2.073 172.641 174.600 0.190 0.000 1.149 177 S CA -0.676 57.581 58.200 0.094 0.000 0.888 177 S CB 0.588 63.836 63.200 0.079 0.000 1.110 177 S HN 0.628 nan 8.310 nan 0.000 0.463 178 L N 1.667 123.049 121.223 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 -0.514 54.479 54.840 0.254 0.000 0.832 178 L CB 1.513 43.750 42.059 0.297 0.000 1.421 178 L HN 0.643 nan 8.230 nan 0.000 0.410 179 S N 0.247 116.105 115.700 0.263 0.000 2.607 179 S HA 0.895 5.366 4.470 0.001 0.000 0.303 179 S C -0.460 174.402 174.600 0.436 0.000 1.086 179 S CA -0.371 58.000 58.200 0.284 0.000 0.995 179 S CB 1.565 64.871 63.200 0.176 0.000 1.084 179 S HN 1.147 nan 8.310 nan 0.000 0.507 180 S N 0.893 116.846 115.700 0.421 0.000 2.672 180 S HA 0.675 5.146 4.470 0.001 0.000 0.291 180 S C -0.617 174.287 174.600 0.505 0.000 1.145 180 S CA -0.425 58.061 58.200 0.477 0.000 1.013 180 S CB 0.434 63.922 63.200 0.480 0.000 1.017 180 S HN 1.581 nan 8.310 nan 0.000 0.487 181 V N 2.369 122.485 119.914 0.336 0.000 3.126 181 V HA 1.017 5.138 4.120 0.001 0.000 0.314 181 V C -0.725 175.197 176.094 -0.287 0.000 1.138 181 V CA -0.714 61.638 62.300 0.086 0.000 1.034 181 V CB 1.587 33.512 31.823 0.171 0.000 1.075 181 V HN 0.813 nan 8.190 nan 0.000 0.442 182 V N 0.450 120.058 119.914 -0.511 0.000 2.851 182 V HA 0.691 4.811 4.120 0.001 0.000 0.307 182 V C -0.427 175.405 176.094 -0.437 0.000 1.129 182 V CA 0.246 62.181 62.300 -0.608 0.000 0.932 182 V CB 2.345 33.553 31.823 -1.024 0.000 1.024 182 V HN 1.224 nan 8.190 nan 0.000 0.426 183 T N 5.918 120.279 114.554 -0.322 0.000 2.824 183 T HA 0.761 5.112 4.350 0.001 0.000 0.280 183 T C -0.541 174.024 174.700 -0.225 0.000 0.995 183 T CA -0.118 61.845 62.100 -0.228 0.000 1.009 183 T CB 1.288 70.074 68.868 -0.136 0.000 0.955 183 T HN 1.240 nan 8.240 nan 0.000 0.452 184 V N 1.877 121.666 119.914 -0.207 0.000 3.159 184 V HA 0.738 4.859 4.120 0.001 0.000 0.308 184 V C -3.096 172.949 176.094 -0.082 0.000 1.190 184 V CA -3.271 58.944 62.300 -0.141 0.000 1.037 184 V CB 1.515 33.233 31.823 -0.175 0.000 1.060 184 V HN 0.491 nan 8.190 nan 0.000 0.437 185 P HA 0.131 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 0.426 63.517 63.100 -0.015 0.000 0.763 185 P CB 0.918 32.619 31.700 0.003 0.000 0.810 186 S N 2.218 117.908 115.700 -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 1.655 59.848 58.200 -0.012 0.000 0.958 186 S CB -0.701 62.492 63.200 -0.011 0.000 0.751 186 S HN 0.573 nan 8.310 nan 0.000 0.534 187 S N -0.871 114.840 115.700 0.018 0.000 2.468 187 S HA 0.132 4.603 4.470 0.001 0.000 0.226 187 S C 1.846 176.479 174.600 0.056 0.000 1.051 187 S CA 0.531 58.749 58.200 0.030 0.000 0.943 187 S CB -0.512 62.702 63.200 0.023 0.000 0.810 187 S HN 0.387 nan 8.310 nan 0.000 0.509 188 S N 2.195 117.941 115.700 0.077 0.000 2.420 188 S HA 0.086 4.556 4.470 0.001 0.000 0.237 188 S C 1.009 175.733 174.600 0.208 0.000 1.023 188 S CA 0.567 58.852 58.200 0.142 0.000 0.991 188 S CB -0.816 62.511 63.200 0.212 0.000 0.792 188 S HN 0.453 nan 8.310 nan 0.000 0.488 193 T N 0.262 114.554 114.554 -0.436 0.000 2.925 193 T HA 0.797 5.148 4.350 0.001 0.000 0.285 193 T C -0.870 173.458 174.700 -0.620 0.000 1.021 193 T CA -0.340 61.533 62.100 -0.379 0.000 1.042 193 T CB 0.772 69.563 68.868 -0.129 0.000 1.037 193 T HN 0.426 nan 8.240 nan 0.000 0.481 194 Y N 0.533 120.912 120.300 0.131 0.000 2.326 194 Y HA 0.571 5.121 4.550 0.001 0.000 0.329 194 Y C 0.545 176.618 175.900 0.289 0.000 0.973 194 Y CA -0.877 57.371 58.100 0.248 0.000 1.162 194 Y CB 2.251 40.853 38.460 0.237 0.000 1.147 194 Y HN 0.907 nan 8.280 nan 0.000 0.456 195 T N 3.163 117.923 114.554 0.344 0.000 2.841 195 T HA 0.526 4.877 4.350 0.001 0.000 0.285 195 T C -0.563 174.013 174.700 -0.206 0.000 0.991 195 T CA -0.676 61.483 62.100 0.099 0.000 0.966 195 T CB -0.006 68.876 68.868 0.024 0.000 0.962 195 T HN 0.830 nan 8.240 nan 0.000 0.438 196 c N 4.406 122.642 118.600 -0.606 0.000 2.388 196 c HA 0.743 5.314 4.570 0.001 0.000 0.362 196 c C 0.069 173.834 174.090 -0.542 0.000 1.266 196 c CA -1.063 54.589 56.329 -1.130 0.000 2.028 196 c CB -1.190 40.501 42.510 -1.366 0.000 2.440 196 c HN 0.928 nan 8.230 nan 0.000 0.547 197 N N 1.843 120.271 118.700 -0.454 0.000 2.444 197 N HA 0.575 5.316 4.740 0.001 0.000 0.262 197 N C -0.972 174.393 175.510 -0.240 0.000 0.974 197 N CA -0.489 52.406 53.050 -0.258 0.000 0.933 197 N CB 1.656 40.037 38.487 -0.178 0.000 1.137 197 N HN 0.635 nan 8.380 nan 0.000 0.498 198 V N 2.027 121.822 119.914 -0.199 0.000 2.513 198 V HA 0.450 4.570 4.120 0.001 0.000 0.299 198 V C -0.225 175.790 176.094 -0.131 0.000 1.035 198 V CA -0.817 61.380 62.300 -0.173 0.000 0.889 198 V CB 1.493 33.210 31.823 -0.176 0.000 0.988 198 V HN 0.795 nan 8.190 nan 0.000 0.440 199 N N 1.735 120.364 118.700 -0.119 0.000 2.500 199 N HA 0.288 5.028 4.740 0.001 0.000 0.291 199 N C -1.264 174.206 175.510 -0.067 0.000 1.092 199 N CA -0.549 52.449 53.050 -0.086 0.000 0.890 199 N CB 1.098 39.536 38.487 -0.083 0.000 1.466 199 N HN 0.936 nan 8.380 nan 0.000 0.507 200 H N 4.771 123.741 119.070 -0.168 0.000 2.683 200 H HA 0.175 4.732 4.556 0.001 0.000 0.270 200 H C 0.385 175.649 175.328 -0.107 0.000 1.201 200 H CA -0.563 55.375 56.048 -0.183 0.000 1.277 200 H CB 0.762 30.398 29.762 -0.210 0.000 1.400 200 H HN 0.529 nan 8.280 nan 0.000 0.504 201 K N 3.523 123.754 120.400 -0.281 0.000 2.044 201 K HA -0.112 4.208 4.320 0.001 0.000 0.210 201 K C -0.901 175.509 176.600 -0.317 0.000 1.049 201 K CA 1.045 57.188 56.287 -0.241 0.000 0.927 201 K CB -1.197 31.198 32.500 -0.174 0.000 0.713 201 K HN 0.540 nan 8.250 nan 0.000 0.443 202 P HA -0.159 nan 4.420 nan 0.000 0.218 202 P C 1.155 178.317 177.300 -0.231 0.000 1.154 202 P CA 2.024 64.884 63.100 -0.399 0.000 0.872 202 P CB -0.022 31.365 31.700 -0.521 0.000 0.790 203 S N -3.503 112.059 115.700 -0.230 0.000 2.554 203 S HA 0.120 4.590 4.470 0.001 0.000 0.226 203 S C 0.298 174.909 174.600 0.019 0.000 0.980 203 S CA -0.438 57.784 58.200 0.038 0.000 0.939 203 S CB -0.903 62.455 63.200 0.264 0.000 0.832 203 S HN 0.054 nan 8.310 nan 0.000 0.486 204 N N 1.414 120.089 118.700 -0.042 0.000 2.708 204 N HA -0.113 4.628 4.740 0.001 0.000 0.255 204 N C -1.220 174.289 175.510 -0.002 0.000 1.046 204 N CA 1.193 54.226 53.050 -0.029 0.000 0.715 204 N CB -1.810 36.666 38.487 -0.019 0.000 0.895 204 N HN 0.500 nan 8.380 nan 0.000 0.545 205 T N 1.266 115.826 114.554 0.011 0.000 2.892 205 T HA 0.330 4.681 4.350 0.001 0.000 0.311 205 T C 0.271 174.961 174.700 -0.017 0.000 1.033 205 T CA -0.595 61.513 62.100 0.015 0.000 0.991 205 T CB 1.650 70.551 68.868 0.054 0.000 0.981 205 T HN 0.062 nan 8.240 nan 0.000 0.457 206 K N 2.085 122.464 120.400 -0.034 0.000 2.164 206 K HA 0.819 5.140 4.320 0.001 0.000 0.258 206 K C -1.006 175.557 176.600 -0.062 0.000 0.951 206 K CA -0.858 55.397 56.287 -0.054 0.000 0.844 206 K CB 2.214 34.682 32.500 -0.052 0.000 1.099 206 K HN 0.253 nan 8.250 nan 0.000 0.435 207 V N 2.245 122.109 119.914 -0.083 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 2.324 34.083 31.823 -0.106 0.000 1.014 207 V HN 0.756 nan 8.190 nan 0.000 0.425 208 D N 3.393 123.738 120.400 -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 -0.408 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 -0.567 176.022 176.600 -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 -0.056 0.000 1.111 209 K HN 0.239 nan 8.250 nan 0.000 0.431 210 R N 3.263 123.780 120.500 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 -0.406 55.744 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 5.283 125.324 119.914 0.211 0.000 2.448 211 V HA 0.359 4.480 4.120 0.001 0.000 0.295 211 V C -0.362 175.861 176.094 0.214 0.000 1.025 211 V CA -0.604 61.826 62.300 0.217 0.000 0.859 211 V CB 1.417 33.421 31.823 0.301 0.000 0.988 211 V HN 0.972 nan 8.190 nan 0.000 0.431 212 E N 4.528 124.820 120.200 0.154 0.000 2.433 212 E HA 0.560 4.911 4.350 0.001 0.000 0.273 212 E C -2.942 173.717 176.600 0.099 0.000 0.950 212 E CA -2.521 53.964 56.400 0.141 0.000 0.796 212 E CB 1.938 31.709 29.700 0.119 0.000 1.330 212 E HN 0.296 nan 8.360 nan 0.000 0.455 213 P HA -0.085 nan 4.420 nan 0.000 0.238 213 P C -0.019 177.309 177.300 0.047 0.000 1.729 213 P CA 0.114 63.247 63.100 0.055 0.000 1.055 213 P CB -0.211 31.518 31.700 0.048 0.000 1.980 214 K N -0.178 120.251 120.400 0.050 0.000 2.470 214 K HA -0.346 3.975 4.320 0.001 0.000 0.104 214 K C 0.499 177.120 176.600 0.035 0.000 1.194 214 K CA 1.875 58.187 56.287 0.042 0.000 0.725 214 K CB -2.321 30.201 32.500 0.036 0.000 0.445 214 K HN 0.199 nan 8.250 nan 0.000 1.067 215 S N -0.962 114.755 115.700 0.028 0.000 3.549 215 S HA -0.236 4.235 4.470 0.001 0.000 0.366 215 S C 0.684 175.298 174.600 0.024 0.000 1.012 215 S CA 1.163 59.377 58.200 0.023 0.000 1.141 215 S CB -2.377 60.835 63.200 0.021 0.000 0.910 215 S HN 1.189 nan 8.310 nan 0.000 0.471 216 C N 0.000 119.315 119.300 0.026 0.000 2.653 216 C HA 0.000 4.461 4.460 0.001 0.000 0.325 216 C CA 0.000 59.033 59.018 0.025 0.000 1.963 216 C CB 0.000 27.752 27.740 0.020 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568