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 3drt_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 XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYTcNVNH DATA SEQUENCE KPSNTKVDKR VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.323 176.300 0.038 0.000 0.893 1 R CA 0.000 56.110 56.100 0.017 0.000 0.921 1 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 2 I N 2.961 123.540 120.570 0.016 0.000 2.353 2 I HA 0.397 4.564 4.170 -0.004 0.000 0.293 2 I C -0.377 175.789 176.117 0.083 0.000 0.992 2 I CA -0.589 60.750 61.300 0.065 0.000 1.268 2 I CB 1.809 39.731 38.000 -0.129 0.000 1.387 2 I HN 0.595 nan 8.210 nan 0.000 0.478 3 T N 5.935 120.580 114.554 0.152 0.000 2.916 3 T HA 0.744 5.092 4.350 -0.004 0.000 0.298 3 T C -0.972 173.849 174.700 0.201 0.000 1.031 3 T CA -0.587 61.595 62.100 0.137 0.000 0.993 3 T CB 1.361 70.288 68.868 0.098 0.000 1.045 3 T HN 0.282 nan 8.240 nan 0.000 0.454 4 L N 2.267 123.604 121.223 0.191 0.000 2.301 4 L HA 0.870 5.208 4.340 -0.004 0.000 0.264 4 L C -0.349 176.609 176.870 0.147 0.000 1.016 4 L CA -0.867 54.102 54.840 0.215 0.000 0.821 4 L CB 2.136 44.321 42.059 0.210 0.000 1.346 4 L HN 0.872 nan 8.230 nan 0.000 0.429 5 K N 0.342 120.815 120.400 0.122 0.000 2.557 5 K HA 0.559 4.877 4.320 -0.004 0.000 0.257 5 K C -1.677 174.986 176.600 0.105 0.000 0.933 5 K CA -0.567 55.783 56.287 0.104 0.000 0.820 5 K CB 1.729 34.278 32.500 0.082 0.000 1.330 5 K HN 0.527 nan 8.250 nan 0.000 0.432 6 E N 1.241 121.519 120.200 0.130 0.000 2.216 6 E HA 0.401 4.749 4.350 -0.004 0.000 0.279 6 E C -1.090 175.592 176.600 0.136 0.000 0.997 6 E CA -0.496 56.016 56.400 0.186 0.000 0.817 6 E CB 1.812 31.660 29.700 0.246 0.000 1.096 6 E HN 0.543 nan 8.360 nan 0.000 0.393 7 S N 0.671 116.451 115.700 0.134 0.000 2.634 7 S HA 0.984 5.452 4.470 -0.004 0.000 0.296 7 S C 0.092 174.724 174.600 0.052 0.000 1.104 7 S CA -0.546 57.698 58.200 0.073 0.000 0.920 7 S CB 2.070 65.300 63.200 0.050 0.000 1.111 7 S HN 0.792 nan 8.310 nan 0.000 0.493 8 G N 0.481 109.290 108.800 0.015 0.000 2.362 8 G HA2 0.355 4.313 3.960 -0.004 0.000 0.288 8 G HA3 0.355 4.313 3.960 -0.004 0.000 0.288 8 G C -3.536 171.349 174.900 -0.024 0.000 1.305 8 G CA -0.826 44.261 45.100 -0.022 0.000 0.910 8 G HN 0.698 nan 8.290 nan 0.000 0.518 9 P HA 0.416 nan 4.420 nan 0.000 0.297 9 P C -2.325 174.963 177.300 -0.021 0.000 1.319 9 P CA -1.471 61.613 63.100 -0.026 0.000 0.810 9 P CB 2.127 33.808 31.700 -0.031 0.000 0.947 10 P HA 0.050 nan 4.420 nan 0.000 0.222 10 P C 0.030 177.354 177.300 0.040 0.000 1.153 10 P CA 0.780 63.890 63.100 0.017 0.000 0.798 10 P CB 0.283 31.993 31.700 0.016 0.000 0.796 11 L N -0.366 120.887 121.223 0.050 0.000 2.313 11 L HA 0.391 4.729 4.340 -0.004 0.000 0.283 11 L C -0.498 176.411 176.870 0.066 0.000 1.013 11 L CA -0.451 54.449 54.840 0.100 0.000 0.816 11 L CB 2.006 44.153 42.059 0.146 0.000 1.236 11 L HN -0.325 nan 8.230 nan 0.000 0.419 12 V N 3.022 122.975 119.914 0.064 0.000 2.888 12 V HA 0.461 4.579 4.120 -0.004 0.000 0.309 12 V C -0.395 175.710 176.094 0.017 0.000 1.114 12 V CA -1.115 61.197 62.300 0.019 0.000 0.940 12 V CB 2.396 34.206 31.823 -0.022 0.000 1.021 12 V HN 0.526 nan 8.190 nan 0.000 0.426 13 K N 4.165 124.562 120.400 -0.005 0.000 2.172 13 K HA 0.492 4.810 4.320 -0.004 0.000 0.276 13 K C -2.670 173.913 176.600 -0.030 0.000 1.013 13 K CA -1.759 54.514 56.287 -0.023 0.000 0.913 13 K CB 1.205 33.687 32.500 -0.031 0.000 1.055 13 K HN 0.351 nan 8.250 nan 0.000 0.461 14 P HA -0.144 nan 4.420 nan 0.000 0.261 14 P C -0.375 176.906 177.300 -0.032 0.000 1.165 14 P CA 0.985 64.065 63.100 -0.032 0.000 0.759 14 P CB 0.517 32.194 31.700 -0.039 0.000 0.772 15 T N -0.334 114.202 114.554 -0.030 0.000 11.540 15 T HA -0.185 4.163 4.350 -0.004 0.000 0.374 15 T C 0.696 175.374 174.700 -0.036 0.000 1.748 15 T CA 0.857 62.938 62.100 -0.032 0.000 2.871 15 T CB -1.414 67.436 68.868 -0.031 0.000 2.347 15 T HN 0.511 nan 8.240 nan 0.000 0.592 16 Q N 1.410 121.187 119.800 -0.037 0.000 2.967 16 Q HA 0.389 4.726 4.340 -0.004 0.000 0.201 16 Q C 0.137 176.105 176.000 -0.054 0.000 1.148 16 Q CA 0.623 56.401 55.803 -0.042 0.000 1.177 16 Q CB 0.164 28.878 28.738 -0.040 0.000 1.323 16 Q HN 0.473 nan 8.270 nan 0.000 0.676 17 T N 0.930 115.447 114.554 -0.062 0.000 2.859 17 T HA 0.477 4.825 4.350 -0.004 0.000 0.281 17 T C -1.042 173.598 174.700 -0.101 0.000 1.005 17 T CA -0.719 61.332 62.100 -0.081 0.000 1.025 17 T CB 0.931 69.753 68.868 -0.077 0.000 0.977 17 T HN 0.282 nan 8.240 nan 0.000 0.458 18 L N 3.236 124.376 121.223 -0.139 0.000 2.280 18 L HA 0.543 4.881 4.340 -0.004 0.000 0.287 18 L C -0.415 176.322 176.870 -0.222 0.000 1.023 18 L CA -0.016 54.711 54.840 -0.189 0.000 0.819 18 L CB 0.919 42.821 42.059 -0.261 0.000 1.212 18 L HN 0.656 nan 8.230 nan 0.000 0.420 19 T N 6.508 120.949 114.554 -0.188 0.000 2.756 19 T HA 0.587 4.935 4.350 -0.004 0.000 0.290 19 T C -0.119 174.457 174.700 -0.207 0.000 0.985 19 T CA -0.321 61.667 62.100 -0.187 0.000 0.955 19 T CB 0.648 69.446 68.868 -0.116 0.000 0.930 19 T HN 0.437 nan 8.240 nan 0.000 0.451 20 L N 2.765 123.807 121.223 -0.302 0.000 2.330 20 L HA 0.693 5.030 4.340 -0.004 0.000 0.271 20 L C 0.144 176.976 176.870 -0.062 0.000 1.013 20 L CA -0.866 53.818 54.840 -0.261 0.000 0.816 20 L CB 1.998 43.700 42.059 -0.596 0.000 1.287 20 L HN 0.583 nan 8.230 nan 0.000 0.435 21 T N -0.028 114.628 114.554 0.169 0.000 2.861 21 T HA 0.252 4.600 4.350 -0.004 0.000 0.287 21 T C -1.066 173.863 174.700 0.382 0.000 1.003 21 T CA -0.396 61.857 62.100 0.255 0.000 0.977 21 T CB 1.685 70.616 68.868 0.105 0.000 0.996 21 T HN 0.571 nan 8.240 nan 0.000 0.448 22 c N 3.593 122.420 118.600 0.379 0.000 2.271 22 c HA 0.676 5.244 4.570 -0.004 0.000 0.323 22 c C 0.176 174.310 174.090 0.073 0.000 1.245 22 c CA -0.322 56.121 56.329 0.190 0.000 1.548 22 c CB -1.151 41.380 42.510 0.034 0.000 2.214 22 c HN 0.923 nan 8.230 nan 0.000 0.477 23 S N 5.844 121.548 115.700 0.007 0.000 2.442 23 S HA 0.808 5.276 4.470 -0.004 0.000 0.297 23 S C -0.613 173.934 174.600 -0.087 0.000 1.131 23 S CA -0.410 57.689 58.200 -0.168 0.000 1.092 23 S CB 0.702 63.839 63.200 -0.105 0.000 0.998 23 S HN 0.709 nan 8.310 nan 0.000 0.478 24 F N -0.267 119.628 119.950 -0.091 0.000 2.664 24 F HA 0.934 5.459 4.527 -0.003 0.000 0.329 24 F C -0.322 175.353 175.800 -0.208 0.000 1.090 24 F CA -1.343 56.585 58.000 -0.119 0.000 0.978 24 F CB 1.272 40.175 39.000 -0.161 0.000 1.378 24 F HN 0.507 nan 8.300 nan 0.000 0.495 25 S N -0.714 115.086 115.700 0.166 0.000 2.582 25 S HA 0.593 5.061 4.470 -0.004 0.000 0.296 25 S C -0.441 174.231 174.600 0.121 0.000 1.118 25 S CA -0.096 58.142 58.200 0.063 0.000 0.947 25 S CB 0.852 64.056 63.200 0.007 0.000 1.131 25 S HN 2.364 nan 8.310 nan 0.000 0.453 26 G N 1.794 110.666 108.800 0.121 0.000 3.254 26 G HA2 0.193 4.150 3.960 -0.004 0.000 0.219 26 G HA3 0.193 4.150 3.960 -0.004 0.000 0.219 26 G C -0.331 174.729 174.900 0.267 0.000 0.964 26 G CA 0.253 45.458 45.100 0.174 0.000 0.823 26 G HN 1.876 nan 8.290 nan 0.000 0.579 27 F N 0.291 120.277 119.950 0.060 0.000 2.985 27 F HA 0.842 5.367 4.527 -0.002 0.000 0.322 27 F C -0.367 175.518 175.800 0.142 0.000 1.187 27 F CA -0.605 57.421 58.000 0.042 0.000 0.910 27 F CB 1.056 40.036 39.000 -0.034 0.000 1.411 27 F HN 0.544 nan 8.300 nan 0.000 0.492 28 S N 0.399 116.183 115.700 0.141 0.000 2.651 28 S HA 0.563 5.031 4.470 -0.004 0.000 0.279 28 S C -0.959 173.755 174.600 0.191 0.000 1.148 28 S CA -0.748 57.518 58.200 0.110 0.000 0.837 28 S CB 1.832 65.109 63.200 0.128 0.000 1.138 28 S HN 0.753 nan 8.310 nan 0.000 0.478 29 L N 1.605 122.948 121.223 0.200 0.000 2.627 29 L HA 0.395 4.732 4.340 -0.004 0.000 0.232 29 L C 1.556 178.516 176.870 0.151 0.000 1.150 29 L CA 0.691 55.640 54.840 0.182 0.000 0.917 29 L CB -1.095 41.092 42.059 0.213 0.000 1.104 29 L HN 0.842 nan 8.230 nan 0.000 0.445 30 S N -1.497 114.292 115.700 0.147 0.000 2.503 30 S HA 0.089 4.557 4.470 -0.004 0.000 0.215 30 S C 0.299 174.987 174.600 0.146 0.000 1.003 30 S CA -0.359 57.919 58.200 0.130 0.000 0.910 30 S CB 0.230 63.495 63.200 0.107 0.000 0.790 30 S HN 0.363 nan 8.310 nan 0.000 0.514 31 D N 1.906 122.403 120.400 0.161 0.000 2.390 31 D HA 0.161 4.799 4.640 -0.004 0.000 0.249 31 D C -0.322 176.080 176.300 0.170 0.000 1.144 31 D CA -0.252 53.850 54.000 0.169 0.000 0.880 31 D CB 0.193 41.098 40.800 0.174 0.000 1.182 31 D HN 0.151 nan 8.370 nan 0.000 0.451 32 F N 1.917 121.897 119.950 0.051 0.000 2.578 32 F HA 0.319 4.844 4.527 -0.004 0.000 0.376 32 F C 1.552 177.365 175.800 0.022 0.000 1.085 32 F CA 1.081 59.101 58.000 0.033 0.000 1.260 32 F CB 0.329 39.340 39.000 0.018 0.000 1.095 32 F HN 0.547 nan 8.300 nan 0.000 0.573 33 G N 3.536 111.848 108.800 -0.814 0.000 3.206 33 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.217 33 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.217 33 G C 0.242 175.006 174.900 -0.227 0.000 1.350 33 G CA -0.295 44.370 45.100 -0.725 0.000 0.836 33 G HN 0.983 nan 8.290 nan 0.000 0.548 34 V N 1.816 121.616 119.914 -0.189 0.000 3.025 34 V HA 0.251 4.369 4.120 -0.004 0.000 0.254 34 V C 1.261 177.270 176.094 -0.142 0.000 1.718 34 V CA 1.867 64.047 62.300 -0.201 0.000 1.602 34 V CB 0.265 32.040 31.823 -0.081 0.000 0.914 34 V HN 2.136 nan 8.190 nan 0.000 0.528 35 G N 2.826 111.375 108.800 -0.417 0.000 2.523 35 G HA2 0.519 4.477 3.960 -0.004 0.000 0.291 35 G HA3 0.519 4.477 3.960 -0.004 0.000 0.291 35 G C -2.192 172.415 174.900 -0.489 0.000 1.450 35 G CA -0.885 44.002 45.100 -0.355 0.000 0.790 35 G HN 0.617 nan 8.290 nan 0.000 0.496 36 W N 0.041 121.183 121.300 -0.263 0.000 2.538 36 W HA 0.702 5.360 4.660 -0.003 0.000 0.322 36 W C -0.776 175.652 176.519 -0.152 0.000 1.028 36 W CA -0.566 56.697 57.345 -0.138 0.000 1.228 36 W CB 2.044 31.454 29.460 -0.084 0.000 1.356 36 W HN 0.289 nan 8.180 nan 0.000 0.452 37 I N 4.347 125.060 120.570 0.238 0.000 2.465 37 I HA 0.465 4.633 4.170 -0.004 0.000 0.291 37 I C 0.129 176.470 176.117 0.372 0.000 1.014 37 I CA -1.177 60.296 61.300 0.288 0.000 1.093 37 I CB 1.421 39.659 38.000 0.398 0.000 1.267 37 I HN 0.349 nan 8.210 nan 0.000 0.431 38 R N 5.697 126.295 120.500 0.164 0.000 2.832 38 R HA 0.707 5.044 4.340 -0.004 0.000 0.271 38 R C -1.240 175.075 176.300 0.026 0.000 0.996 38 R CA -0.690 55.331 56.100 -0.131 0.000 0.977 38 R CB 2.003 31.938 30.300 -0.609 0.000 1.168 38 R HN 0.736 nan 8.270 nan 0.000 0.482 39 Q N 2.841 122.618 119.800 -0.039 0.000 2.309 39 Q HA 0.382 4.719 4.340 -0.004 0.000 0.254 39 Q C -2.642 173.361 176.000 0.005 0.000 0.938 39 Q CA -1.908 53.940 55.803 0.073 0.000 0.789 39 Q CB 2.657 31.550 28.738 0.259 0.000 1.313 39 Q HN 0.464 nan 8.270 nan 0.000 0.438 40 P HA 0.116 nan 4.420 nan 0.000 0.280 40 P C -2.635 174.692 177.300 0.046 0.000 1.278 40 P CA -0.804 62.307 63.100 0.019 0.000 0.787 40 P CB -0.008 31.710 31.700 0.029 0.000 1.163 41 P HA 0.097 nan 4.420 nan 0.000 0.276 41 P C 0.765 178.101 177.300 0.060 0.000 1.235 41 P CA 0.897 64.036 63.100 0.065 0.000 0.772 41 P CB -0.011 31.735 31.700 0.078 0.000 0.871 42 G N 2.019 110.854 108.800 0.059 0.000 2.216 42 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.269 42 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.269 42 G C 0.412 175.338 174.900 0.044 0.000 0.981 42 G CA 0.531 45.661 45.100 0.050 0.000 0.658 42 G HN 0.504 nan 8.290 nan 0.000 0.539 43 K N -0.193 120.235 120.400 0.048 0.000 2.450 43 K HA 0.785 5.103 4.320 -0.004 0.000 0.248 43 K C 0.790 177.419 176.600 0.048 0.000 1.056 43 K CA -0.175 56.139 56.287 0.044 0.000 0.974 43 K CB 1.114 33.640 32.500 0.043 0.000 1.334 43 K HN 0.347 nan 8.250 nan 0.000 0.516 44 A N 0.693 123.541 122.820 0.047 0.000 2.280 44 A HA 0.392 4.710 4.320 -0.004 0.000 0.268 44 A C 0.037 177.668 177.584 0.077 0.000 1.111 44 A CA -0.450 51.619 52.037 0.052 0.000 0.814 44 A CB -0.028 19.000 19.000 0.048 0.000 1.093 44 A HN 0.527 nan 8.150 nan 0.000 0.498 45 L N 0.460 121.736 121.223 0.089 0.000 2.380 45 L HA 0.356 4.694 4.340 -0.004 0.000 0.273 45 L C 0.517 177.484 176.870 0.162 0.000 1.138 45 L CA 0.110 55.037 54.840 0.144 0.000 0.832 45 L CB 0.724 42.877 42.059 0.156 0.000 1.124 45 L HN 0.851 nan 8.230 nan 0.000 0.454 46 E N 2.276 122.587 120.200 0.184 0.000 2.234 46 E HA 0.163 4.511 4.350 -0.004 0.000 0.266 46 E C -1.633 175.126 176.600 0.265 0.000 0.877 46 E CA -0.820 55.695 56.400 0.192 0.000 0.758 46 E CB 1.461 31.234 29.700 0.122 0.000 1.170 46 E HN 0.461 nan 8.360 nan 0.000 0.415 47 W N 6.282 127.644 121.300 0.103 0.000 2.287 47 W HA 0.242 4.901 4.660 -0.003 0.000 0.313 47 W C -0.352 176.238 176.519 0.118 0.000 1.267 47 W CA -0.179 57.228 57.345 0.104 0.000 1.201 47 W CB 0.620 30.123 29.460 0.073 0.000 1.196 47 W HN 0.674 nan 8.180 nan 0.000 0.536 48 L N 4.359 125.304 121.223 -0.463 0.000 2.356 48 L HA 0.550 4.888 4.340 -0.004 0.000 0.193 48 L C 0.838 177.262 176.870 -0.743 0.000 1.087 48 L CA 0.396 55.008 54.840 -0.380 0.000 0.817 48 L CB -0.589 41.420 42.059 -0.084 0.000 1.035 48 L HN 0.496 nan 8.230 nan 0.000 0.482 49 A N -0.409 121.774 122.820 -1.061 0.000 2.583 49 A HA 0.630 4.947 4.320 -0.004 0.000 0.292 49 A C -1.951 175.262 177.584 -0.619 0.000 1.045 49 A CA -0.352 51.128 52.037 -0.928 0.000 0.672 49 A CB 1.422 20.199 19.000 -0.372 0.000 1.283 49 A HN 0.035 nan 8.150 nan 0.000 0.419 50 I N 0.599 120.947 120.570 -0.371 0.000 2.769 50 I HA 0.837 5.005 4.170 -0.004 0.000 0.298 50 I C -1.427 174.503 176.117 -0.312 0.000 1.128 50 I CA -1.008 60.147 61.300 -0.243 0.000 1.031 50 I CB 1.685 39.648 38.000 -0.062 0.000 1.235 50 I HN 0.803 nan 8.210 nan 0.000 0.423 51 I N 5.818 126.157 120.570 -0.385 0.000 2.686 51 I HA 0.477 4.644 4.170 -0.004 0.000 0.295 51 I C -1.572 174.305 176.117 -0.399 0.000 1.114 51 I CA -0.400 60.745 61.300 -0.259 0.000 1.038 51 I CB 1.686 39.639 38.000 -0.078 0.000 1.238 51 I HN 0.584 nan 8.210 nan 0.000 0.420 52 Y N 3.196 123.475 120.300 -0.035 0.000 2.654 52 Y HA 0.301 4.848 4.550 -0.005 0.000 0.327 52 Y C 1.493 177.382 175.900 -0.019 0.000 1.122 52 Y CA -0.374 57.693 58.100 -0.055 0.000 1.227 52 Y CB 1.178 39.588 38.460 -0.084 0.000 1.370 52 Y HN 0.482 nan 8.280 nan 0.000 0.528 53 S N 0.094 115.900 115.700 0.176 0.000 2.440 53 S HA -0.171 4.296 4.470 -0.004 0.000 0.240 53 S C 0.884 175.558 174.600 0.123 0.000 1.014 53 S CA 1.908 60.181 58.200 0.120 0.000 0.980 53 S CB -0.488 62.762 63.200 0.084 0.000 0.775 53 S HN 0.812 nan 8.310 nan 0.000 0.499 54 D N -1.910 118.566 120.400 0.127 0.000 2.535 54 D HA 0.172 4.810 4.640 -0.004 0.000 0.229 54 D C -0.092 176.269 176.300 0.102 0.000 1.238 54 D CA 0.166 54.230 54.000 0.107 0.000 0.824 54 D CB 0.095 40.953 40.800 0.097 0.000 1.045 54 D HN 0.096 nan 8.370 nan 0.000 0.500 55 D N 1.180 121.652 120.400 0.120 0.000 2.876 55 D HA -0.138 4.499 4.640 -0.004 0.000 0.196 55 D C -0.500 175.867 176.300 0.112 0.000 1.014 55 D CA 1.231 55.294 54.000 0.106 0.000 1.012 55 D CB -0.857 39.993 40.800 0.084 0.000 1.080 55 D HN 0.678 nan 8.370 nan 0.000 0.438 56 D N 0.855 121.341 120.400 0.143 0.000 2.341 56 D HA 0.300 4.937 4.640 -0.004 0.000 0.245 56 D C 0.024 176.426 176.300 0.170 0.000 1.106 56 D CA 0.216 54.295 54.000 0.132 0.000 0.905 56 D CB 0.991 41.845 40.800 0.091 0.000 1.202 56 D HN 0.217 nan 8.370 nan 0.000 0.426 57 K N 1.388 121.830 120.400 0.070 0.000 2.435 57 K HA 0.621 4.938 4.320 -0.004 0.000 0.251 57 K C -0.363 176.168 176.600 -0.115 0.000 0.954 57 K CA -1.068 55.169 56.287 -0.083 0.000 0.820 57 K CB 2.428 34.799 32.500 -0.215 0.000 1.292 57 K HN 0.201 nan 8.250 nan 0.000 0.436 58 R N 1.599 121.982 120.500 -0.195 0.000 2.621 58 R HA 0.425 4.763 4.340 -0.004 0.000 0.284 58 R C -1.135 175.040 176.300 -0.209 0.000 0.998 58 R CA -0.743 55.347 56.100 -0.017 0.000 0.895 58 R CB 1.094 31.554 30.300 0.267 0.000 1.195 58 R HN 0.644 nan 8.270 nan 0.000 0.450 59 Y N -0.686 119.712 120.300 0.163 0.000 2.732 59 Y HA 0.408 4.956 4.550 -0.003 0.000 0.327 59 Y C 0.869 176.891 175.900 0.203 0.000 1.162 59 Y CA -0.685 57.440 58.100 0.042 0.000 1.238 59 Y CB 1.139 39.608 38.460 0.017 0.000 1.443 59 Y HN 0.356 nan 8.280 nan 0.000 0.584 60 S N 1.501 117.384 115.700 0.306 0.000 2.452 60 S HA 0.243 4.711 4.470 -0.004 0.000 0.284 60 S C -1.963 172.779 174.600 0.237 0.000 1.171 60 S CA -1.722 56.674 58.200 0.327 0.000 1.064 60 S CB 0.663 63.997 63.200 0.222 0.000 0.967 60 S HN 0.318 nan 8.310 nan 0.000 0.484 61 P HA -0.125 nan 4.420 nan 0.000 0.217 61 P C 1.415 178.777 177.300 0.102 0.000 1.148 61 P CA 0.962 64.149 63.100 0.145 0.000 0.834 61 P CB 0.187 31.961 31.700 0.125 0.000 0.783 62 S N -1.654 114.110 115.700 0.106 0.000 2.395 62 S HA -0.011 4.457 4.470 -0.004 0.000 0.225 62 S C 1.384 176.017 174.600 0.055 0.000 1.027 62 S CA 0.715 58.960 58.200 0.075 0.000 0.965 62 S CB -0.463 62.785 63.200 0.080 0.000 0.812 62 S HN -0.083 nan 8.310 nan 0.000 0.482 63 L N 2.715 123.976 121.223 0.064 0.000 2.667 63 L HA 0.273 4.611 4.340 -0.004 0.000 0.232 63 L C 1.863 178.720 176.870 -0.022 0.000 1.138 63 L CA 0.329 55.184 54.840 0.026 0.000 0.921 63 L CB -1.502 40.579 42.059 0.038 0.000 1.180 63 L HN 0.469 nan 8.230 nan 0.000 0.487 64 N N 1.082 119.780 118.700 -0.003 0.000 2.060 64 N HA -0.256 4.481 4.740 -0.004 0.000 0.195 64 N C 1.429 176.817 175.510 -0.202 0.000 1.028 64 N CA 2.479 55.479 53.050 -0.083 0.000 0.861 64 N CB 0.297 38.792 38.487 0.013 0.000 1.029 64 N HN 0.436 nan 8.380 nan 0.000 0.428 65 T N -2.432 112.051 114.554 -0.118 0.000 3.118 65 T HA 0.155 4.502 4.350 -0.004 0.000 0.260 65 T C 1.655 176.275 174.700 -0.134 0.000 1.139 65 T CA 0.337 62.365 62.100 -0.121 0.000 1.085 65 T CB -0.033 68.795 68.868 -0.067 0.000 0.934 65 T HN 0.268 nan 8.240 nan 0.000 0.518 66 R N -0.196 120.221 120.500 -0.138 0.000 2.365 66 R HA 0.449 4.787 4.340 -0.004 0.000 0.223 66 R C -0.065 176.140 176.300 -0.157 0.000 0.899 66 R CA -0.054 55.974 56.100 -0.120 0.000 1.059 66 R CB 0.404 30.660 30.300 -0.074 0.000 1.086 66 R HN 0.352 nan 8.270 nan 0.000 0.522 67 L N 0.435 121.510 121.223 -0.246 0.000 2.334 67 L HA 0.514 4.852 4.340 -0.004 0.000 0.273 67 L C -0.480 176.147 176.870 -0.405 0.000 1.013 67 L CA -0.650 54.037 54.840 -0.255 0.000 0.816 67 L CB 2.329 44.310 42.059 -0.130 0.000 1.278 67 L HN -0.153 nan 8.230 nan 0.000 0.431 68 T N 3.141 117.616 114.554 -0.132 0.000 3.031 68 T HA 0.478 4.826 4.350 -0.004 0.000 0.305 68 T C -0.760 174.028 174.700 0.147 0.000 0.985 68 T CA -0.255 61.847 62.100 0.003 0.000 1.008 68 T CB 1.641 70.480 68.868 -0.048 0.000 1.005 68 T HN 0.387 nan 8.240 nan 0.000 0.444 69 I N 3.825 124.591 120.570 0.327 0.000 2.441 69 I HA 0.734 4.901 4.170 -0.004 0.000 0.295 69 I C -0.155 176.037 176.117 0.125 0.000 0.994 69 I CA -0.207 61.189 61.300 0.160 0.000 1.144 69 I CB 1.478 39.530 38.000 0.087 0.000 1.314 69 I HN 0.819 nan 8.210 nan 0.000 0.445 70 T N 3.257 117.874 114.554 0.105 0.000 2.841 70 T HA 0.621 4.968 4.350 -0.004 0.000 0.296 70 T C -1.235 173.532 174.700 0.111 0.000 1.166 70 T CA -0.997 61.159 62.100 0.093 0.000 1.007 70 T CB 2.014 70.923 68.868 0.069 0.000 1.253 70 T HN 0.673 nan 8.240 nan 0.000 0.511 71 K N 0.281 120.740 120.400 0.099 0.000 2.468 71 K HA 0.657 4.975 4.320 -0.004 0.000 0.252 71 K C -1.820 174.829 176.600 0.082 0.000 0.932 71 K CA -0.854 55.501 56.287 0.114 0.000 0.794 71 K CB 2.140 34.719 32.500 0.131 0.000 1.241 71 K HN 0.532 nan 8.250 nan 0.000 0.428 72 D N 2.767 123.206 120.400 0.064 0.000 2.414 72 D HA 0.094 4.732 4.640 -0.004 0.000 0.232 72 D C 0.273 176.590 176.300 0.030 0.000 1.070 72 D CA -0.527 53.492 54.000 0.033 0.000 0.839 72 D CB 1.803 42.605 40.800 0.004 0.000 1.079 72 D HN 0.707 nan 8.370 nan 0.000 0.521 73 T N 0.064 114.645 114.554 0.045 0.000 3.113 73 T HA -0.009 4.339 4.350 -0.004 0.000 0.256 73 T C 1.458 176.168 174.700 0.016 0.000 1.131 73 T CA 0.212 62.344 62.100 0.054 0.000 1.074 73 T CB 0.096 69.008 68.868 0.074 0.000 0.944 73 T HN 0.167 nan 8.240 nan 0.000 0.516 74 S N 1.580 117.279 115.700 -0.003 0.000 2.446 74 S HA 0.125 4.593 4.470 -0.004 0.000 0.225 74 S C 1.787 176.357 174.600 -0.049 0.000 1.016 74 S CA 0.163 58.352 58.200 -0.017 0.000 0.943 74 S CB -0.003 63.190 63.200 -0.011 0.000 0.786 74 S HN 0.552 nan 8.310 nan 0.000 0.508 75 K N 0.637 120.991 120.400 -0.077 0.000 2.367 75 K HA 0.240 4.558 4.320 -0.004 0.000 0.195 75 K C -0.408 176.033 176.600 -0.264 0.000 1.060 75 K CA -0.097 56.111 56.287 -0.133 0.000 1.022 75 K CB 0.154 32.587 32.500 -0.111 0.000 0.894 75 K HN 0.047 nan 8.250 nan 0.000 0.540 76 N N 2.699 121.228 118.700 -0.285 0.000 2.726 76 N HA -0.139 4.599 4.740 -0.004 0.000 0.253 76 N C -1.084 173.778 175.510 -1.080 0.000 1.059 76 N CA 0.894 53.542 53.050 -0.670 0.000 0.701 76 N CB -0.910 37.107 38.487 -0.783 0.000 0.899 76 N HN 0.395 nan 8.380 nan 0.000 0.548 77 Q N -0.795 118.748 119.800 -0.429 0.000 2.451 77 Q HA 0.738 5.076 4.340 -0.004 0.000 0.281 77 Q C -0.532 175.501 176.000 0.055 0.000 1.099 77 Q CA -0.851 54.817 55.803 -0.225 0.000 0.806 77 Q CB 2.903 31.571 28.738 -0.116 0.000 1.419 77 Q HN 0.043 nan 8.270 nan 0.000 0.427 78 V N 1.195 121.219 119.914 0.183 0.000 2.789 78 V HA 0.523 4.640 4.120 -0.004 0.000 0.311 78 V C -0.650 175.639 176.094 0.326 0.000 1.073 78 V CA -0.696 61.773 62.300 0.283 0.000 0.921 78 V CB 2.288 34.324 31.823 0.355 0.000 1.009 78 V HN 0.550 nan 8.190 nan 0.000 0.426 79 V N 4.769 124.822 119.914 0.232 0.000 2.769 79 V HA 0.662 4.779 4.120 -0.004 0.000 0.312 79 V C -0.841 175.249 176.094 -0.007 0.000 1.061 79 V CA -0.813 61.558 62.300 0.118 0.000 0.931 79 V CB 1.934 33.781 31.823 0.040 0.000 1.010 79 V HN 0.642 nan 8.190 nan 0.000 0.433 80 L N 4.364 125.417 121.223 -0.283 0.000 2.406 80 L HA 0.797 5.135 4.340 -0.004 0.000 0.272 80 L C -0.760 175.886 176.870 -0.375 0.000 0.980 80 L CA -0.049 54.498 54.840 -0.488 0.000 0.831 80 L CB 1.907 43.218 42.059 -1.247 0.000 1.253 80 L HN 0.505 nan 8.230 nan 0.000 0.406 81 V N 5.119 124.893 119.914 -0.234 0.000 2.667 81 V HA 0.954 5.072 4.120 -0.004 0.000 0.308 81 V C -0.512 175.473 176.094 -0.182 0.000 1.048 81 V CA -0.296 61.889 62.300 -0.190 0.000 0.928 81 V CB 1.893 33.642 31.823 -0.122 0.000 1.004 81 V HN 0.791 nan 8.190 nan 0.000 0.444 82 V N 0.443 120.338 119.914 -0.031 0.000 3.121 82 V HA 0.862 4.979 4.120 -0.004 0.000 0.263 82 V C -0.777 175.310 176.094 -0.011 0.000 1.795 82 V CA -0.301 61.988 62.300 -0.018 0.000 0.979 82 V CB 1.296 33.103 31.823 -0.026 0.000 1.335 82 V HN 1.273 nan 8.190 nan 0.000 0.462 83 S N 0.300 116.001 115.700 0.003 0.000 2.661 83 S HA 0.835 5.302 4.470 -0.004 0.000 0.285 83 S C -2.510 172.098 174.600 0.012 0.000 1.138 83 S CA -1.208 56.991 58.200 -0.000 0.000 0.855 83 S CB 1.891 65.091 63.200 -0.000 0.000 1.136 83 S HN 0.594 nan 8.310 nan 0.000 0.484 84 P HA -0.124 nan 4.420 nan 0.000 0.218 84 P C 1.619 178.937 177.300 0.031 0.000 1.146 84 P CA 1.479 64.586 63.100 0.011 0.000 0.820 84 P CB -0.295 31.399 31.700 -0.011 0.000 0.778 85 V N -3.849 116.083 119.914 0.029 0.000 3.141 85 V HA -0.088 4.030 4.120 -0.004 0.000 0.265 85 V C 1.307 177.437 176.094 0.060 0.000 1.126 85 V CA 1.730 64.053 62.300 0.039 0.000 1.141 85 V CB -1.138 30.703 31.823 0.031 0.000 0.743 85 V HN 0.017 nan 8.190 nan 0.000 0.492 86 D N 0.436 120.882 120.400 0.077 0.000 2.340 86 D HA 0.057 4.695 4.640 -0.004 0.000 0.220 86 D C 0.772 177.188 176.300 0.193 0.000 1.039 86 D CA 0.503 54.584 54.000 0.135 0.000 0.866 86 D CB 0.044 40.919 40.800 0.125 0.000 0.913 86 D HN 0.455 nan 8.370 nan 0.000 0.523 87 T N 1.529 116.162 114.554 0.132 0.000 2.829 87 T HA 0.408 4.756 4.350 -0.004 0.000 0.293 87 T C 0.301 175.082 174.700 0.134 0.000 0.970 87 T CA 0.102 62.290 62.100 0.147 0.000 1.168 87 T CB 0.813 69.745 68.868 0.108 0.000 0.911 87 T HN 0.169 nan 8.240 nan 0.000 0.535 88 A N 3.466 126.393 122.820 0.178 0.000 2.428 88 A HA 0.671 4.988 4.320 -0.004 0.000 0.304 88 A C -0.588 177.027 177.584 0.051 0.000 1.085 88 A CA -0.947 51.113 52.037 0.038 0.000 0.605 88 A CB 0.761 19.669 19.000 -0.153 0.000 1.393 88 A HN 0.530 nan 8.150 nan 0.000 0.541 89 T N 1.041 115.526 114.554 -0.114 0.000 2.794 89 T HA 0.619 4.966 4.350 -0.004 0.000 0.280 89 T C -1.540 172.914 174.700 -0.410 0.000 0.987 89 T CA 0.333 62.318 62.100 -0.191 0.000 0.993 89 T CB 0.186 68.873 68.868 -0.303 0.000 0.939 89 T HN 0.332 nan 8.240 nan 0.000 0.449 90 Y N 2.576 122.717 120.300 -0.266 0.000 2.331 90 Y HA 0.592 5.140 4.550 -0.003 0.000 0.338 90 Y C -0.332 175.504 175.900 -0.107 0.000 0.992 90 Y CA -1.239 56.833 58.100 -0.047 0.000 1.121 90 Y CB 0.747 39.281 38.460 0.122 0.000 1.184 90 Y HN 0.526 nan 8.280 nan 0.000 0.469 91 F N 2.073 122.263 119.950 0.399 0.000 2.522 91 F HA 0.647 5.173 4.527 -0.002 0.000 0.324 91 F C -0.252 175.547 175.800 -0.002 0.000 1.077 91 F CA -1.286 56.874 58.000 0.266 0.000 0.944 91 F CB 1.404 40.642 39.000 0.396 0.000 1.175 91 F HN 0.500 nan 8.300 nan 0.000 0.468 92 c N 1.036 119.552 118.600 -0.140 0.000 2.455 92 c HA 1.001 5.568 4.570 -0.004 0.000 0.320 92 c C -0.309 173.537 174.090 -0.408 0.000 1.226 92 c CA -0.731 55.162 56.329 -0.727 0.000 1.569 92 c CB 0.224 41.880 42.510 -1.423 0.000 2.200 92 c HN 1.093 nan 8.230 nan 0.000 0.491 93 A N 2.060 124.549 122.820 -0.551 0.000 2.430 93 A HA 0.815 5.132 4.320 -0.004 0.000 0.300 93 A C -0.935 176.393 177.584 -0.428 0.000 1.124 93 A CA -0.349 51.349 52.037 -0.564 0.000 0.766 93 A CB 1.113 19.362 19.000 -1.251 0.000 1.328 93 A HN 1.152 nan 8.150 nan 0.000 0.424 94 H N 1.272 120.065 119.070 -0.462 0.000 2.467 94 H HA 0.596 5.149 4.556 -0.005 0.000 0.331 94 H C -0.734 174.321 175.328 -0.455 0.000 1.120 94 H CA -0.229 55.502 56.048 -0.527 0.000 1.270 94 H CB 0.983 30.331 29.762 -0.691 0.000 1.466 94 H HN 0.724 nan 8.280 nan 0.000 0.504 95 R N 4.490 124.370 120.500 -1.033 0.000 2.561 95 R HA 0.329 4.667 4.340 -0.004 0.000 0.297 95 R C -0.090 175.698 176.300 -0.854 0.000 0.969 95 R CA -0.770 54.925 56.100 -0.675 0.000 0.879 95 R CB 1.522 31.585 30.300 -0.394 0.000 1.178 95 R HN 0.766 nan 8.270 nan 0.000 0.445 96 R N 0.956 121.202 120.500 -0.423 0.000 2.896 96 R HA 0.272 4.609 4.340 -0.004 0.000 0.283 96 R C 0.361 176.525 176.300 -0.227 0.000 1.201 96 R CA 0.247 56.204 56.100 -0.238 0.000 1.178 96 R CB 0.384 30.647 30.300 -0.062 0.000 1.152 96 R HN 0.736 nan 8.270 nan 0.000 0.590 97 G N 0.045 108.749 108.800 -0.160 0.000 2.658 97 G HA2 0.494 4.451 3.960 -0.004 0.000 0.292 97 G HA3 0.494 4.451 3.960 -0.004 0.000 0.292 97 G C -2.729 172.100 174.900 -0.119 0.000 1.320 97 G CA -1.321 43.652 45.100 -0.213 0.000 0.933 97 G HN 0.250 nan 8.290 nan 0.000 0.476 98 P HA 0.187 nan 4.420 nan 0.000 0.266 98 P C 0.667 178.026 177.300 0.100 0.000 1.195 98 P CA 0.076 63.192 63.100 0.027 0.000 0.768 98 P CB 0.697 32.465 31.700 0.112 0.000 0.838 99 T N 2.474 117.071 114.554 0.071 0.000 3.496 99 T HA 0.073 4.421 4.350 -0.004 0.000 0.253 99 T C 0.644 175.399 174.700 0.091 0.000 1.134 99 T CA 0.675 62.818 62.100 0.073 0.000 0.993 99 T CB -0.784 68.109 68.868 0.042 0.000 1.018 99 T HN 0.270 nan 8.240 nan 0.000 0.571 100 M N 2.483 122.102 119.600 0.032 0.000 2.206 100 M HA 0.164 4.642 4.480 -0.004 0.000 0.353 100 M C 0.813 177.180 176.300 0.111 0.000 1.242 100 M CA -0.451 54.805 55.300 -0.073 0.000 1.179 100 M CB 1.128 33.550 32.600 -0.297 0.000 1.374 100 M HN 0.122 nan 8.290 nan 0.000 0.427 101 D N 1.850 122.294 120.400 0.074 0.000 2.264 101 D HA -0.033 4.604 4.640 -0.004 0.000 0.208 101 D C 0.205 176.601 176.300 0.160 0.000 0.966 101 D CA 0.840 54.912 54.000 0.120 0.000 0.864 101 D CB 0.269 41.108 40.800 0.064 0.000 0.933 101 D HN 0.296 nan 8.370 nan 0.000 0.499 102 V N -0.141 119.856 119.914 0.139 0.000 2.711 102 V HA 0.372 4.489 4.120 -0.004 0.000 0.304 102 V C -1.299 174.893 176.094 0.163 0.000 1.097 102 V CA -1.129 61.271 62.300 0.166 0.000 0.906 102 V CB 1.561 33.382 31.823 -0.003 0.000 1.015 102 V HN 0.021 nan 8.190 nan 0.000 0.427 103 W N 1.681 122.963 121.300 -0.030 0.000 2.647 103 W HA 0.793 5.450 4.660 -0.005 0.000 0.353 103 W C 0.861 177.404 176.519 0.039 0.000 1.080 103 W CA -0.446 56.886 57.345 -0.021 0.000 1.208 103 W CB 1.301 30.704 29.460 -0.095 0.000 1.396 103 W HN 0.806 nan 8.180 nan 0.000 0.573 104 G N 0.286 109.274 108.800 0.313 0.000 2.611 104 G HA2 0.256 4.213 3.960 -0.004 0.000 0.273 104 G HA3 0.256 4.213 3.960 -0.004 0.000 0.273 104 G C 0.251 175.373 174.900 0.370 0.000 1.305 104 G CA -0.356 44.905 45.100 0.268 0.000 1.010 104 G HN 0.616 nan 8.290 nan 0.000 0.509 105 Q N -1.200 118.781 119.800 0.302 0.000 2.398 105 Q HA 0.419 4.756 4.340 -0.004 0.000 0.204 105 Q C 1.019 177.271 176.000 0.420 0.000 0.932 105 Q CA 0.301 56.286 55.803 0.303 0.000 0.916 105 Q CB 0.310 29.158 28.738 0.182 0.000 1.024 105 Q HN 1.323 nan 8.270 nan 0.000 0.504 106 G N 1.210 110.213 108.800 0.338 0.000 2.712 106 G HA2 -0.120 3.838 3.960 -0.004 0.000 0.686 106 G HA3 -0.120 3.838 3.960 -0.004 0.000 0.686 106 G C -1.347 173.525 174.900 -0.047 0.000 1.181 106 G CA -0.433 44.623 45.100 -0.074 0.000 0.762 106 G HN 0.334 nan 8.290 nan 0.000 0.641 107 I N 1.545 122.067 120.570 -0.079 0.000 2.478 107 I HA 0.677 4.845 4.170 -0.004 0.000 0.287 107 I C 0.379 176.510 176.117 0.023 0.000 1.042 107 I CA -0.354 60.956 61.300 0.016 0.000 1.067 107 I CB 1.998 40.045 38.000 0.078 0.000 1.233 107 I HN 0.941 nan 8.210 nan 0.000 0.431 108 T N 6.807 121.375 114.554 0.023 0.000 2.727 108 T HA 0.482 4.830 4.350 -0.004 0.000 0.298 108 T C -0.454 174.301 174.700 0.091 0.000 0.942 108 T CA -0.313 61.824 62.100 0.061 0.000 0.997 108 T CB 0.386 69.277 68.868 0.038 0.000 0.917 108 T HN 0.320 nan 8.240 nan 0.000 0.487 109 V N 5.327 125.333 119.914 0.153 0.000 2.539 109 V HA 0.545 4.663 4.120 -0.004 0.000 0.292 109 V C 0.623 176.797 176.094 0.134 0.000 1.045 109 V CA -0.608 61.748 62.300 0.094 0.000 0.945 109 V CB 1.825 33.637 31.823 -0.018 0.000 0.993 109 V HN 1.042 nan 8.190 nan 0.000 0.464 110 T N 5.133 119.755 114.554 0.113 0.000 2.879 110 T HA 0.609 4.957 4.350 -0.004 0.000 0.290 110 T C -0.653 174.126 174.700 0.133 0.000 0.993 110 T CA -0.243 61.945 62.100 0.145 0.000 0.975 110 T CB 1.253 70.236 68.868 0.191 0.000 0.981 110 T HN 0.287 nan 8.240 nan 0.000 0.439 111 I N 2.695 123.327 120.570 0.103 0.000 2.331 111 I HA 0.606 4.774 4.170 -0.004 0.000 0.292 111 I C 0.339 176.482 176.117 0.044 0.000 0.998 111 I CA 0.141 61.478 61.300 0.062 0.000 1.267 111 I CB 1.606 39.625 38.000 0.032 0.000 1.386 111 I HN 0.560 nan 8.210 nan 0.000 0.476 112 S N 3.452 119.159 115.700 0.013 0.000 2.550 112 S HA 0.228 4.696 4.470 -0.004 0.000 0.274 112 S C -0.462 174.023 174.600 -0.191 0.000 1.110 112 S CA -0.740 57.393 58.200 -0.111 0.000 1.013 112 S CB 0.617 63.725 63.200 -0.154 0.000 1.152 112 S HN 0.651 nan 8.310 nan 0.000 0.450 113 S N 3.520 119.114 115.700 -0.177 0.000 3.455 113 S HA 0.539 5.007 4.470 -0.004 0.000 0.288 113 S C -0.049 174.398 174.600 -0.256 0.000 1.231 113 S CA -0.130 57.974 58.200 -0.161 0.000 1.031 113 S CB -0.450 62.681 63.200 -0.115 0.000 1.570 113 S HN 0.630 nan 8.310 nan 0.000 0.519 114 T N 2.077 116.415 114.554 -0.361 0.000 3.012 114 T HA 0.440 4.788 4.350 -0.004 0.000 0.330 114 T C -0.508 173.963 174.700 -0.380 0.000 1.321 114 T CA -0.798 61.004 62.100 -0.497 0.000 1.067 114 T CB 1.889 70.172 68.868 -0.974 0.000 1.235 114 T HN 0.492 nan 8.240 nan 0.000 0.479 115 S N 0.967 116.556 115.700 -0.184 0.000 2.713 115 S HA 0.617 5.085 4.470 -0.004 0.000 0.283 115 S C 0.373 175.056 174.600 0.139 0.000 1.161 115 S CA -0.949 57.251 58.200 0.000 0.000 0.999 115 S CB 0.885 64.091 63.200 0.009 0.000 1.039 115 S HN 0.731 nan 8.310 nan 0.000 0.548 116 T N 2.195 116.886 114.554 0.228 0.000 2.939 116 T HA 0.249 4.596 4.350 -0.004 0.000 0.319 116 T C 0.028 174.879 174.700 0.252 0.000 1.082 116 T CA 0.459 62.741 62.100 0.305 0.000 1.133 116 T CB -0.129 68.855 68.868 0.194 0.000 1.019 116 T HN 0.596 nan 8.240 nan 0.000 0.548 117 K N 1.317 121.921 120.400 0.340 0.000 2.587 117 K HA 0.492 4.810 4.320 -0.004 0.000 0.256 117 K C -0.161 176.622 176.600 0.305 0.000 0.974 117 K CA -0.468 55.973 56.287 0.256 0.000 0.855 117 K CB 0.914 33.528 32.500 0.190 0.000 1.292 117 K HN 0.670 nan 8.250 nan 0.000 0.444 118 G N 3.769 112.713 108.800 0.241 0.000 2.606 118 G HA2 0.401 4.359 3.960 -0.004 0.000 0.252 118 G HA3 0.401 4.359 3.960 -0.004 0.000 0.252 118 G C -2.321 172.636 174.900 0.095 0.000 1.206 118 G CA -1.059 44.175 45.100 0.224 0.000 0.861 118 G HN 0.555 nan 8.290 nan 0.000 0.561 119 P HA 0.307 nan 4.420 nan 0.000 0.282 119 P C -0.656 176.583 177.300 -0.102 0.000 1.259 119 P CA -0.471 62.610 63.100 -0.031 0.000 0.826 119 P CB 1.814 33.414 31.700 -0.167 0.000 1.064 120 S N 0.330 115.928 115.700 -0.169 0.000 2.462 120 S HA 0.377 4.845 4.470 -0.004 0.000 0.294 120 S C -0.145 174.098 174.600 -0.595 0.000 1.144 120 S CA -0.580 57.383 58.200 -0.393 0.000 1.088 120 S CB 0.713 63.627 63.200 -0.477 0.000 1.009 120 S HN 0.187 nan 8.310 nan 0.000 0.484 121 V N 4.986 124.559 119.914 -0.568 0.000 2.328 121 V HA 0.478 4.596 4.120 -0.004 0.000 0.278 121 V C -0.932 174.914 176.094 -0.415 0.000 1.021 121 V CA -0.533 61.516 62.300 -0.419 0.000 0.838 121 V CB -0.101 31.589 31.823 -0.222 0.000 0.999 121 V HN 0.677 nan 8.190 nan 0.000 0.447 122 F N 6.274 126.241 119.950 0.027 0.000 2.470 122 F HA 0.682 5.206 4.527 -0.004 0.000 0.329 122 F C -1.984 173.847 175.800 0.052 0.000 1.072 122 F CA -2.911 55.110 58.000 0.036 0.000 0.989 122 F CB 1.463 40.485 39.000 0.037 0.000 1.193 122 F HN 0.268 nan 8.300 nan 0.000 0.481 123 P HA 0.352 nan 4.420 nan 0.000 0.286 123 P C -1.140 176.260 177.300 0.167 0.000 1.261 123 P CA -0.268 62.947 63.100 0.193 0.000 0.821 123 P CB 1.679 33.474 31.700 0.158 0.000 1.013 124 L N 2.070 123.389 121.223 0.160 0.000 2.417 124 L HA 0.610 4.947 4.340 -0.004 0.000 0.259 124 L C 0.095 177.020 176.870 0.093 0.000 1.023 124 L CA -0.513 54.394 54.840 0.113 0.000 0.901 124 L CB 1.191 43.321 42.059 0.118 0.000 1.227 124 L HN 0.397 nan 8.230 nan 0.000 0.454 125 A N 3.214 126.076 122.820 0.070 0.000 2.374 125 A HA 0.935 5.253 4.320 -0.004 0.000 0.317 125 A C -2.216 175.382 177.584 0.024 0.000 1.094 125 A CA -1.366 50.702 52.037 0.052 0.000 0.765 125 A CB 0.756 19.799 19.000 0.073 0.000 1.268 125 A HN 0.444 nan 8.150 nan 0.000 0.438 135 T N -0.100 114.438 114.554 -0.026 0.000 2.885 135 T HA 0.884 5.232 4.350 -0.004 0.000 0.285 135 T C -0.226 174.444 174.700 -0.050 0.000 1.019 135 T CA 0.341 62.418 62.100 -0.040 0.000 1.010 135 T CB 1.444 70.293 68.868 -0.032 0.000 1.022 135 T HN 1.835 nan 8.240 nan 0.000 0.466 136 A N 2.208 124.981 122.820 -0.079 0.000 2.520 136 A HA 0.876 5.194 4.320 -0.004 0.000 0.298 136 A C -0.683 176.819 177.584 -0.136 0.000 1.051 136 A CA -0.589 51.393 52.037 -0.091 0.000 0.690 136 A CB 1.426 20.371 19.000 -0.090 0.000 1.281 136 A HN 1.182 nan 8.150 nan 0.000 0.402 137 A N 1.064 123.817 122.820 -0.112 0.000 2.320 137 A HA 0.947 5.265 4.320 -0.004 0.000 0.334 137 A C -0.673 176.828 177.584 -0.138 0.000 1.147 137 A CA -0.357 51.603 52.037 -0.129 0.000 0.820 137 A CB 0.663 19.627 19.000 -0.062 0.000 1.218 137 A HN 2.207 nan 8.150 nan 0.000 0.482 138 L N -1.539 119.575 121.223 -0.181 0.000 2.653 138 L HA 0.991 5.329 4.340 -0.004 0.000 0.257 138 L C -0.202 176.607 176.870 -0.102 0.000 0.969 138 L CA 0.220 54.989 54.840 -0.120 0.000 0.869 138 L CB 1.256 43.219 42.059 -0.161 0.000 1.439 138 L HN 1.458 nan 8.230 nan 0.000 0.414 139 G N -0.866 108.011 108.800 0.129 0.000 2.570 139 G HA2 0.608 4.566 3.960 -0.004 0.000 0.310 139 G HA3 0.608 4.566 3.960 -0.004 0.000 0.310 139 G C -1.907 173.277 174.900 0.473 0.000 1.266 139 G CA -0.239 45.084 45.100 0.371 0.000 0.825 139 G HN 0.831 nan 8.290 nan 0.000 0.483 140 c N -0.473 118.385 118.600 0.429 0.000 2.547 140 c HA 0.701 5.269 4.570 -0.004 0.000 0.313 140 c C -0.682 173.523 174.090 0.190 0.000 1.191 140 c CA -0.543 55.928 56.329 0.238 0.000 1.474 140 c CB 0.808 43.369 42.510 0.086 0.000 2.081 140 c HN 0.768 nan 8.230 nan 0.000 0.476 141 L N 4.612 125.939 121.223 0.173 0.000 2.262 141 L HA 0.637 4.975 4.340 -0.004 0.000 0.288 141 L C -0.556 176.386 176.870 0.120 0.000 1.035 141 L CA 0.182 55.128 54.840 0.176 0.000 0.820 141 L CB 0.952 43.154 42.059 0.239 0.000 1.204 141 L HN 0.510 nan 8.230 nan 0.000 0.424 142 V N 5.949 125.918 119.914 0.091 0.000 2.320 142 V HA 0.382 4.500 4.120 -0.004 0.000 0.265 142 V C 0.250 176.433 176.094 0.148 0.000 1.048 142 V CA -0.491 61.820 62.300 0.019 0.000 0.865 142 V CB 0.448 32.230 31.823 -0.068 0.000 1.043 142 V HN 0.767 nan 8.190 nan 0.000 0.474 143 K N 3.240 123.708 120.400 0.113 0.000 2.259 143 K HA 0.393 4.711 4.320 -0.004 0.000 0.249 143 K C -0.691 176.022 176.600 0.188 0.000 0.942 143 K CA -0.605 55.803 56.287 0.201 0.000 0.816 143 K CB 1.161 33.813 32.500 0.254 0.000 1.155 143 K HN 0.647 nan 8.250 nan 0.000 0.428 144 D N 2.515 123.025 120.400 0.183 0.000 3.082 144 D HA -0.226 4.412 4.640 -0.004 0.000 0.234 144 D C -1.167 175.237 176.300 0.173 0.000 1.159 144 D CA 1.277 55.350 54.000 0.122 0.000 0.875 144 D CB -1.206 39.654 40.800 0.099 0.000 0.946 144 D HN 0.500 nan 8.370 nan 0.000 0.411 145 Y N -1.060 119.272 120.300 0.053 0.000 2.605 145 Y HA 0.832 5.380 4.550 -0.004 0.000 0.343 145 Y C -1.073 174.958 175.900 0.217 0.000 1.036 145 Y CA -1.804 56.277 58.100 -0.031 0.000 1.065 145 Y CB 1.646 39.872 38.460 -0.389 0.000 1.288 145 Y HN 0.015 nan 8.280 nan 0.000 0.481 146 F N 2.498 122.557 119.950 0.183 0.000 2.680 146 F HA 0.572 5.097 4.527 -0.004 0.000 0.315 146 F C -3.121 172.938 175.800 0.432 0.000 1.099 146 F CA -1.570 56.596 58.000 0.276 0.000 1.033 146 F CB 2.134 41.203 39.000 0.116 0.000 1.285 146 F HN 0.484 nan 8.300 nan 0.000 0.457 147 P HA 0.298 nan 4.420 nan 0.000 0.314 147 P C -0.995 176.278 177.300 -0.045 0.000 1.306 147 P CA -0.289 62.323 63.100 -0.813 0.000 0.782 147 P CB 1.352 32.435 31.700 -1.029 0.000 1.337 148 E N 0.140 120.187 120.200 -0.256 0.000 2.409 148 E HA 0.187 4.535 4.350 -0.004 0.000 0.257 148 E C -1.748 174.841 176.600 -0.017 0.000 1.150 148 E CA -0.781 55.531 56.400 -0.146 0.000 0.942 148 E CB -0.285 29.174 29.700 -0.402 0.000 0.979 148 E HN 0.447 nan 8.360 nan 0.000 0.447 149 P HA 0.402 nan 4.420 nan 0.000 0.310 149 P C -1.109 176.256 177.300 0.109 0.000 1.292 149 P CA -0.621 62.504 63.100 0.042 0.000 0.861 149 P CB 1.622 33.310 31.700 -0.019 0.000 1.337 150 V N -0.381 119.509 119.914 -0.039 0.000 2.876 150 V HA 0.587 4.705 4.120 -0.004 0.000 0.312 150 V C -0.589 175.438 176.094 -0.111 0.000 1.085 150 V CA -0.397 61.808 62.300 -0.158 0.000 0.945 150 V CB 2.289 33.753 31.823 -0.599 0.000 1.017 150 V HN 0.904 nan 8.190 nan 0.000 0.428 151 T N 2.307 116.802 114.554 -0.097 0.000 2.829 151 T HA 0.837 5.185 4.350 -0.004 0.000 0.280 151 T C -1.000 173.647 174.700 -0.088 0.000 0.999 151 T CA -0.654 61.404 62.100 -0.069 0.000 0.983 151 T CB 1.548 70.386 68.868 -0.050 0.000 0.968 151 T HN 0.491 nan 8.240 nan 0.000 0.446 152 V N 2.687 122.564 119.914 -0.063 0.000 2.656 152 V HA 0.866 4.984 4.120 -0.004 0.000 0.307 152 V C -0.025 176.035 176.094 -0.058 0.000 1.051 152 V CA -0.786 61.457 62.300 -0.095 0.000 0.893 152 V CB 1.768 33.557 31.823 -0.056 0.000 0.999 152 V HN 1.306 nan 8.190 nan 0.000 0.426 153 S N 1.980 117.592 115.700 -0.146 0.000 2.618 153 S HA 0.820 5.288 4.470 -0.004 0.000 0.277 153 S C -1.899 172.577 174.600 -0.206 0.000 1.138 153 S CA -0.840 57.333 58.200 -0.044 0.000 0.844 153 S CB 1.844 65.029 63.200 -0.024 0.000 1.127 153 S HN 0.523 nan 8.310 nan 0.000 0.474 154 W N 0.865 122.181 121.300 0.026 0.000 2.666 154 W HA 0.565 5.222 4.660 -0.004 0.000 0.334 154 W C -0.128 176.411 176.519 0.034 0.000 1.051 154 W CA -0.178 57.195 57.345 0.046 0.000 1.224 154 W CB 0.822 30.328 29.460 0.076 0.000 1.405 154 W HN 0.850 nan 8.180 nan 0.000 0.513 155 N N 1.707 120.521 118.700 0.189 0.000 2.714 155 N HA -0.240 4.498 4.740 -0.004 0.000 0.252 155 N C 0.050 175.591 175.510 0.051 0.000 1.014 155 N CA 1.642 54.755 53.050 0.104 0.000 0.735 155 N CB -1.709 36.851 38.487 0.121 0.000 0.924 155 N HN 0.527 nan 8.380 nan 0.000 0.540 156 S N -3.014 112.692 115.700 0.010 0.000 3.641 156 S HA -0.124 4.343 4.470 -0.004 0.000 0.346 156 S C 1.470 176.081 174.600 0.018 0.000 1.074 156 S CA 1.679 59.877 58.200 -0.004 0.000 1.026 156 S CB -1.643 61.551 63.200 -0.009 0.000 0.908 156 S HN 1.635 nan 8.310 nan 0.000 0.479 157 G N 0.023 108.850 108.800 0.045 0.000 2.253 157 G HA2 -0.194 3.764 3.960 -0.004 0.000 0.251 157 G HA3 -0.194 3.764 3.960 -0.004 0.000 0.251 157 G C 0.989 175.926 174.900 0.062 0.000 0.998 157 G CA 0.909 46.041 45.100 0.053 0.000 0.621 157 G HN 1.831 nan 8.290 nan 0.000 0.524 158 A N -0.437 122.418 122.820 0.059 0.000 2.070 158 A HA 0.481 4.799 4.320 -0.004 0.000 0.220 158 A C 1.237 178.862 177.584 0.069 0.000 1.159 158 A CA 1.462 53.529 52.037 0.050 0.000 0.656 158 A CB 0.025 19.046 19.000 0.035 0.000 0.800 158 A HN 1.030 nan 8.150 nan 0.000 0.453 159 L N 0.208 121.502 121.223 0.117 0.000 2.325 159 L HA 0.386 4.723 4.340 -0.004 0.000 0.281 159 L C 1.016 177.959 176.870 0.122 0.000 1.004 159 L CA 0.365 55.283 54.840 0.129 0.000 0.823 159 L CB 1.964 44.151 42.059 0.214 0.000 1.236 159 L HN 0.400 nan 8.230 nan 0.000 0.415 160 T N -1.909 112.680 114.554 0.058 0.000 3.010 160 T HA 0.091 4.439 4.350 -0.004 0.000 0.253 160 T C 0.583 175.272 174.700 -0.019 0.000 0.939 160 T CA 0.346 62.469 62.100 0.038 0.000 0.910 160 T CB 0.237 69.124 68.868 0.032 0.000 1.226 160 T HN 0.502 nan 8.240 nan 0.000 0.508 161 S N 0.234 115.912 115.700 -0.037 0.000 2.525 161 S HA 0.619 5.087 4.470 -0.004 0.000 0.278 161 S C 1.362 175.879 174.600 -0.138 0.000 1.234 161 S CA 0.254 58.407 58.200 -0.079 0.000 1.058 161 S CB 0.768 63.936 63.200 -0.053 0.000 0.983 161 S HN 1.540 nan 8.310 nan 0.000 0.495 162 G N 1.481 110.150 108.800 -0.218 0.000 2.254 162 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.225 162 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.225 162 G C 0.017 174.660 174.900 -0.429 0.000 1.003 162 G CA -0.140 44.782 45.100 -0.297 0.000 0.622 162 G HN 1.172 nan 8.290 nan 0.000 0.507 163 V N 1.184 120.889 119.914 -0.348 0.000 2.686 163 V HA 0.525 4.642 4.120 -0.004 0.000 0.295 163 V C 0.301 176.214 176.094 -0.301 0.000 1.055 163 V CA 0.125 62.250 62.300 -0.293 0.000 1.050 163 V CB 1.176 32.941 31.823 -0.096 0.000 0.984 163 V HN 0.432 nan 8.190 nan 0.000 0.482 164 H N 1.261 120.288 119.070 -0.071 0.000 3.108 164 H HA 0.344 4.897 4.556 -0.004 0.000 0.329 164 H C -0.593 174.684 175.328 -0.085 0.000 0.978 164 H CA -0.509 55.430 56.048 -0.182 0.000 1.413 164 H CB 1.505 31.077 29.762 -0.317 0.000 1.670 164 H HN 0.622 nan 8.280 nan 0.000 0.512 165 T N 4.650 119.238 114.554 0.058 0.000 2.753 165 T HA 0.218 4.565 4.350 -0.004 0.000 0.297 165 T C -0.171 174.562 174.700 0.053 0.000 0.981 165 T CA -0.495 61.697 62.100 0.154 0.000 0.956 165 T CB -0.066 68.886 68.868 0.139 0.000 0.936 165 T HN 0.194 nan 8.240 nan 0.000 0.463 166 F N 3.929 123.943 119.950 0.105 0.000 2.380 166 F HA 0.381 4.906 4.527 -0.004 0.000 0.325 166 F C -1.661 174.182 175.800 0.072 0.000 1.136 166 F CA -2.404 55.639 58.000 0.072 0.000 1.171 166 F CB -0.104 38.936 39.000 0.066 0.000 1.230 166 F HN 0.335 nan 8.300 nan 0.000 0.554 167 P HA 0.162 nan 4.420 nan 0.000 0.268 167 P C -0.875 176.538 177.300 0.187 0.000 1.204 167 P CA -0.162 63.034 63.100 0.160 0.000 0.768 167 P CB 0.444 32.222 31.700 0.129 0.000 0.842 168 A N 3.087 126.002 122.820 0.159 0.000 2.366 168 A HA 0.463 4.780 4.320 -0.004 0.000 0.249 168 A C 0.117 177.830 177.584 0.215 0.000 1.084 168 A CA -0.225 51.931 52.037 0.200 0.000 0.794 168 A CB 0.032 19.139 19.000 0.179 0.000 1.034 168 A HN 0.471 nan 8.150 nan 0.000 0.491 169 V N -0.203 119.850 119.914 0.231 0.000 2.628 169 V HA 0.677 4.795 4.120 -0.004 0.000 0.306 169 V C -0.453 175.747 176.094 0.178 0.000 1.045 169 V CA -1.003 61.407 62.300 0.183 0.000 0.905 169 V CB 1.313 33.200 31.823 0.105 0.000 0.997 169 V HN 0.823 nan 8.190 nan 0.000 0.436 170 L N 4.650 125.921 121.223 0.080 0.000 2.261 170 L HA 0.472 4.810 4.340 -0.004 0.000 0.289 170 L C 0.474 177.272 176.870 -0.120 0.000 1.059 170 L CA 0.490 55.213 54.840 -0.195 0.000 0.816 170 L CB 0.597 42.530 42.059 -0.210 0.000 1.191 170 L HN 0.912 nan 8.230 nan 0.000 0.431 171 Q N 1.870 121.588 119.800 -0.137 0.000 2.407 171 Q HA 0.173 4.511 4.340 -0.004 0.000 0.214 171 Q C 1.280 177.226 176.000 -0.088 0.000 1.043 171 Q CA 0.336 56.092 55.803 -0.079 0.000 0.983 171 Q CB 0.439 29.143 28.738 -0.057 0.000 1.211 171 Q HN 0.788 nan 8.270 nan 0.000 0.564 172 S N -0.717 114.948 115.700 -0.059 0.000 2.474 172 S HA -0.155 4.313 4.470 -0.004 0.000 0.235 172 S C 1.737 176.293 174.600 -0.072 0.000 0.997 172 S CA 1.121 59.287 58.200 -0.056 0.000 0.949 172 S CB -0.322 62.855 63.200 -0.037 0.000 0.766 172 S HN 0.649 nan 8.310 nan 0.000 0.517 173 S N 0.423 116.075 115.700 -0.080 0.000 2.561 173 S HA 0.403 4.871 4.470 -0.004 0.000 0.225 173 S C 1.671 176.187 174.600 -0.141 0.000 0.977 173 S CA 0.560 58.706 58.200 -0.091 0.000 0.926 173 S CB -0.631 62.527 63.200 -0.070 0.000 0.769 173 S HN 1.448 nan 8.310 nan 0.000 0.533 174 G N 0.412 109.108 108.800 -0.173 0.000 2.175 174 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.244 174 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.244 174 G C -0.108 174.606 174.900 -0.311 0.000 0.982 174 G CA 0.200 45.150 45.100 -0.250 0.000 0.641 174 G HN 0.518 nan 8.290 nan 0.000 0.527 175 L N -0.253 120.830 121.223 -0.234 0.000 2.352 175 L HA 0.716 5.053 4.340 -0.004 0.000 0.269 175 L C 0.525 177.215 176.870 -0.300 0.000 1.034 175 L CA -1.484 53.245 54.840 -0.184 0.000 0.806 175 L CB 0.952 42.961 42.059 -0.083 0.000 1.244 175 L HN 0.049 nan 8.230 nan 0.000 0.447 176 Y N 0.116 120.252 120.300 -0.274 0.000 2.374 176 Y HA 0.462 5.009 4.550 -0.004 0.000 0.322 176 Y C 0.460 176.155 175.900 -0.342 0.000 1.275 176 Y CA -0.178 57.627 58.100 -0.491 0.000 1.307 176 Y CB 1.811 39.565 38.460 -1.176 0.000 1.282 176 Y HN 0.433 nan 8.280 nan 0.000 0.509 177 S N 2.200 117.967 115.700 0.111 0.000 2.562 177 S HA 0.703 5.171 4.470 -0.004 0.000 0.274 177 S C -2.126 172.638 174.600 0.273 0.000 1.160 177 S CA -0.653 57.683 58.200 0.227 0.000 0.933 177 S CB 0.315 63.597 63.200 0.137 0.000 1.100 177 S HN 0.621 nan 8.310 nan 0.000 0.468 178 L N 2.240 123.649 121.223 0.310 0.000 2.465 178 L HA 0.984 5.322 4.340 -0.004 0.000 0.257 178 L C -0.629 176.358 176.870 0.194 0.000 0.988 178 L CA -0.495 54.490 54.840 0.242 0.000 0.827 178 L CB 1.629 43.847 42.059 0.266 0.000 1.397 178 L HN 0.586 nan 8.230 nan 0.000 0.410 179 S N 0.704 116.517 115.700 0.187 0.000 2.578 179 S HA 0.878 5.346 4.470 -0.004 0.000 0.301 179 S C -0.368 174.434 174.600 0.336 0.000 1.091 179 S CA -0.442 57.872 58.200 0.190 0.000 1.032 179 S CB 1.568 64.801 63.200 0.055 0.000 1.064 179 S HN 1.076 nan 8.310 nan 0.000 0.508 180 S N 1.113 117.027 115.700 0.357 0.000 2.647 180 S HA 0.646 5.114 4.470 -0.004 0.000 0.300 180 S C -0.745 174.143 174.600 0.479 0.000 1.129 180 S CA -0.568 57.909 58.200 0.462 0.000 1.029 180 S CB 0.479 63.956 63.200 0.461 0.000 1.007 180 S HN 1.501 nan 8.310 nan 0.000 0.484 181 V N 2.798 122.936 119.914 0.372 0.000 2.680 181 V HA 0.954 5.072 4.120 -0.004 0.000 0.309 181 V C -0.517 175.479 176.094 -0.162 0.000 1.052 181 V CA -0.732 61.646 62.300 0.131 0.000 0.908 181 V CB 1.457 33.403 31.823 0.204 0.000 1.001 181 V HN 0.653 nan 8.190 nan 0.000 0.431 182 V N 3.061 122.673 119.914 -0.503 0.000 2.604 182 V HA 0.698 4.816 4.120 -0.004 0.000 0.305 182 V C -0.122 175.704 176.094 -0.447 0.000 1.043 182 V CA 0.165 62.094 62.300 -0.617 0.000 0.888 182 V CB 2.196 33.374 31.823 -1.074 0.000 0.995 182 V HN 1.227 nan 8.190 nan 0.000 0.429 183 T N 6.082 120.436 114.554 -0.333 0.000 2.756 183 T HA 0.631 4.979 4.350 -0.004 0.000 0.290 183 T C -0.493 174.064 174.700 -0.237 0.000 0.985 183 T CA 0.010 61.963 62.100 -0.245 0.000 0.955 183 T CB 0.651 69.427 68.868 -0.153 0.000 0.930 183 T HN 1.133 nan 8.240 nan 0.000 0.451 184 V N 3.657 123.419 119.914 -0.254 0.000 3.204 184 V HA 0.955 5.073 4.120 -0.004 0.000 0.316 184 V C -2.867 173.157 176.094 -0.116 0.000 1.160 184 V CA -2.761 59.427 62.300 -0.186 0.000 1.044 184 V CB 2.093 33.756 31.823 -0.266 0.000 1.136 184 V HN 0.643 nan 8.190 nan 0.000 0.455 185 P HA 0.422 nan 4.420 nan 0.000 0.303 185 P C 0.309 177.599 177.300 -0.018 0.000 1.350 185 P CA -0.180 62.899 63.100 -0.035 0.000 0.880 185 P CB 1.918 33.608 31.700 -0.017 0.000 1.018 186 S N 3.384 119.071 115.700 -0.021 0.000 2.350 186 S HA -0.326 4.142 4.470 -0.004 0.000 0.496 186 S C 1.844 176.455 174.600 0.019 0.000 1.000 186 S CA 2.633 60.830 58.200 -0.006 0.000 2.956 186 S CB -1.882 61.315 63.200 -0.004 0.000 2.036 186 S HN 0.802 nan 8.310 nan 0.000 0.438 187 S N 1.678 117.389 115.700 0.019 0.000 2.836 187 S HA -0.378 4.090 4.470 -0.004 0.000 0.365 187 S C 1.654 176.280 174.600 0.043 0.000 1.509 187 S CA 2.550 60.766 58.200 0.026 0.000 1.072 187 S CB -2.079 61.133 63.200 0.020 0.000 1.037 187 S HN 1.157 nan 8.310 nan 0.000 0.461 188 S N 1.942 117.680 115.700 0.064 0.000 2.496 188 S HA 0.274 4.742 4.470 -0.004 0.000 0.224 188 S C 1.667 176.358 174.600 0.152 0.000 0.996 188 S CA 0.616 58.876 58.200 0.099 0.000 0.927 188 S CB -0.660 62.621 63.200 0.135 0.000 0.774 188 S HN 0.589 nan 8.310 nan 0.000 0.524 189 L N 1.023 122.327 121.223 0.136 0.000 2.187 189 L HA -0.016 4.322 4.340 -0.004 0.000 0.213 189 L C 2.568 179.514 176.870 0.126 0.000 1.100 189 L CA 1.270 56.205 54.840 0.158 0.000 0.765 189 L CB -0.683 41.420 42.059 0.073 0.000 0.904 189 L HN 0.593 nan 8.230 nan 0.000 0.437 190 G N -1.892 106.957 108.800 0.081 0.000 2.921 190 G HA2 -0.040 3.918 3.960 -0.004 0.000 0.213 190 G HA3 -0.040 3.918 3.960 -0.004 0.000 0.213 190 G C 1.436 176.361 174.900 0.042 0.000 1.143 190 G CA 0.798 45.932 45.100 0.057 0.000 0.764 190 G HN 0.410 nan 8.290 nan 0.000 0.542 191 T N -3.174 111.404 114.554 0.040 0.000 3.019 191 T HA 0.241 4.588 4.350 -0.004 0.000 0.247 191 T C 0.969 175.662 174.700 -0.011 0.000 0.992 191 T CA -0.036 62.073 62.100 0.015 0.000 1.036 191 T CB 0.288 69.164 68.868 0.013 0.000 1.063 191 T HN 0.086 nan 8.240 nan 0.000 0.476 192 Q N 2.783 122.577 119.800 -0.009 0.000 2.312 192 Q HA 0.541 4.879 4.340 -0.004 0.000 0.236 192 Q C -0.258 175.598 176.000 -0.240 0.000 0.965 192 Q CA 0.022 55.744 55.803 -0.134 0.000 0.894 192 Q CB 1.293 29.962 28.738 -0.115 0.000 1.225 192 Q HN 0.518 nan 8.270 nan 0.000 0.478 193 T N 0.433 114.713 114.554 -0.457 0.000 2.863 193 T HA 0.671 5.019 4.350 -0.004 0.000 0.285 193 T C -1.457 172.858 174.700 -0.642 0.000 1.009 193 T CA -0.507 61.384 62.100 -0.349 0.000 0.989 193 T CB 0.502 69.285 68.868 -0.142 0.000 1.004 193 T HN 0.411 nan 8.240 nan 0.000 0.455 194 Y N 1.356 121.742 120.300 0.143 0.000 2.326 194 Y HA 0.562 5.110 4.550 -0.004 0.000 0.329 194 Y C 0.308 176.395 175.900 0.312 0.000 0.973 194 Y CA -0.776 57.488 58.100 0.273 0.000 1.162 194 Y CB 2.493 41.114 38.460 0.269 0.000 1.147 194 Y HN 0.745 nan 8.280 nan 0.000 0.456 195 T N 2.728 117.493 114.554 0.352 0.000 2.879 195 T HA 0.413 4.761 4.350 -0.004 0.000 0.290 195 T C -0.670 173.853 174.700 -0.296 0.000 0.993 195 T CA -0.736 61.398 62.100 0.057 0.000 0.975 195 T CB 0.427 69.293 68.868 -0.003 0.000 0.981 195 T HN 0.766 nan 8.240 nan 0.000 0.439 196 c N 2.948 121.090 118.600 -0.763 0.000 2.330 196 c HA 0.713 5.281 4.570 -0.004 0.000 0.344 196 c C -0.003 173.744 174.090 -0.572 0.000 1.273 196 c CA -1.227 54.353 56.329 -1.249 0.000 1.879 196 c CB -1.046 40.525 42.510 -1.565 0.000 2.376 196 c HN 0.881 nan 8.230 nan 0.000 0.534 197 N N 2.137 120.571 118.700 -0.443 0.000 2.437 197 N HA 0.551 5.289 4.740 -0.004 0.000 0.259 197 N C -0.797 174.573 175.510 -0.232 0.000 0.983 197 N CA -0.454 52.444 53.050 -0.253 0.000 0.937 197 N CB 1.610 39.995 38.487 -0.169 0.000 1.122 197 N HN 0.646 nan 8.380 nan 0.000 0.499 198 V N 2.166 121.961 119.914 -0.199 0.000 2.472 198 V HA 0.408 4.526 4.120 -0.004 0.000 0.290 198 V C -0.115 175.903 176.094 -0.126 0.000 1.037 198 V CA -0.777 61.418 62.300 -0.175 0.000 0.908 198 V CB 1.427 33.137 31.823 -0.188 0.000 0.985 198 V HN 0.806 nan 8.190 nan 0.000 0.454 199 N N 1.759 120.393 118.700 -0.109 0.000 2.571 199 N HA 0.249 4.986 4.740 -0.004 0.000 0.286 199 N C -0.984 174.507 175.510 -0.032 0.000 1.138 199 N CA -0.538 52.472 53.050 -0.067 0.000 0.859 199 N CB 0.783 39.231 38.487 -0.064 0.000 1.414 199 N HN 0.945 nan 8.380 nan 0.000 0.529 200 H N 4.934 123.922 119.070 -0.135 0.000 2.702 200 H HA 0.183 4.737 4.556 -0.004 0.000 0.252 200 H C 0.623 175.911 175.328 -0.067 0.000 1.493 200 H CA -0.407 55.564 56.048 -0.129 0.000 1.273 200 H CB 0.659 30.344 29.762 -0.128 0.000 1.537 200 H HN 0.572 nan 8.280 nan 0.000 0.547 201 K N 2.651 122.955 120.400 -0.159 0.000 2.089 201 K HA -0.140 4.177 4.320 -0.004 0.000 0.210 201 K C -0.974 175.454 176.600 -0.287 0.000 1.048 201 K CA 1.267 57.448 56.287 -0.178 0.000 0.926 201 K CB -1.047 31.385 32.500 -0.114 0.000 0.714 201 K HN 0.498 nan 8.250 nan 0.000 0.448 202 P HA -0.155 nan 4.420 nan 0.000 0.221 202 P C 1.018 178.109 177.300 -0.347 0.000 1.141 202 P CA 1.600 64.447 63.100 -0.420 0.000 0.794 202 P CB 0.054 31.475 31.700 -0.465 0.000 0.764 203 S N -3.476 111.976 115.700 -0.414 0.000 2.847 203 S HA 0.170 4.637 4.470 -0.004 0.000 0.254 203 S C 0.400 174.972 174.600 -0.046 0.000 1.039 203 S CA -0.203 57.935 58.200 -0.103 0.000 1.113 203 S CB -1.138 62.127 63.200 0.107 0.000 1.092 203 S HN 0.099 nan 8.310 nan 0.000 0.620 204 N N 0.524 119.172 118.700 -0.087 0.000 2.782 204 N HA -0.125 4.612 4.740 -0.004 0.000 0.251 204 N C -1.067 174.433 175.510 -0.017 0.000 1.101 204 N CA 0.910 53.932 53.050 -0.046 0.000 0.764 204 N CB -1.798 36.672 38.487 -0.028 0.000 1.122 204 N HN 0.467 nan 8.380 nan 0.000 0.561 205 T N 1.030 115.589 114.554 0.008 0.000 2.744 205 T HA 0.333 4.681 4.350 -0.004 0.000 0.291 205 T C 0.113 174.808 174.700 -0.008 0.000 0.957 205 T CA -0.282 61.829 62.100 0.019 0.000 1.002 205 T CB 1.711 70.616 68.868 0.063 0.000 0.919 205 T HN 0.028 nan 8.240 nan 0.000 0.468 206 K N 2.580 122.963 120.400 -0.028 0.000 2.292 206 K HA 0.692 5.009 4.320 -0.004 0.000 0.257 206 K C -1.260 175.305 176.600 -0.059 0.000 0.940 206 K CA -0.809 55.449 56.287 -0.048 0.000 0.811 206 K CB 2.320 34.793 32.500 -0.045 0.000 1.120 206 K HN 0.320 nan 8.250 nan 0.000 0.428 207 V N 2.592 122.456 119.914 -0.083 0.000 2.668 207 V HA 0.218 4.336 4.120 -0.004 0.000 0.304 207 V C -1.098 174.928 176.094 -0.113 0.000 1.071 207 V CA -1.026 61.218 62.300 -0.093 0.000 0.894 207 V CB 2.147 33.904 31.823 -0.111 0.000 1.008 207 V HN 0.689 nan 8.190 nan 0.000 0.425 208 D N 3.459 123.801 120.400 -0.096 0.000 2.303 208 D HA 0.497 5.135 4.640 -0.004 0.000 0.236 208 D C -0.443 175.800 176.300 -0.095 0.000 1.068 208 D CA -0.462 53.473 54.000 -0.109 0.000 0.830 208 D CB 2.363 43.115 40.800 -0.080 0.000 1.109 208 D HN 0.426 nan 8.370 nan 0.000 0.496 209 K N 1.932 122.256 120.400 -0.126 0.000 2.413 209 K HA 0.338 4.656 4.320 -0.004 0.000 0.257 209 K C -0.721 175.854 176.600 -0.042 0.000 0.946 209 K CA -0.698 55.541 56.287 -0.080 0.000 0.823 209 K CB 1.405 33.848 32.500 -0.095 0.000 1.109 209 K HN 0.183 nan 8.250 nan 0.000 0.427 210 R N 3.176 123.689 120.500 0.022 0.000 2.368 210 R HA 0.536 4.873 4.340 -0.004 0.000 0.302 210 R C -1.140 175.242 176.300 0.138 0.000 1.002 210 R CA -0.676 55.475 56.100 0.084 0.000 0.929 210 R CB 1.069 31.409 30.300 0.068 0.000 1.073 210 R HN 0.424 nan 8.270 nan 0.000 0.464 211 V N 4.375 124.427 119.914 0.231 0.000 2.555 211 V HA 0.446 4.564 4.120 -0.004 0.000 0.302 211 V C -0.647 175.575 176.094 0.213 0.000 1.038 211 V CA -0.544 61.896 62.300 0.233 0.000 0.887 211 V CB 1.646 33.662 31.823 0.321 0.000 0.991 211 V HN 0.975 nan 8.190 nan 0.000 0.434 212 E N 3.532 123.821 120.200 0.148 0.000 2.416 212 E HA 0.559 4.906 4.350 -0.004 0.000 0.280 212 E C -3.047 173.602 176.600 0.082 0.000 1.055 212 E CA -1.919 54.553 56.400 0.121 0.000 0.825 212 E CB 0.989 30.757 29.700 0.114 0.000 1.312 212 E HN 0.377 nan 8.360 nan 0.000 0.452 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.126 63.100 0.043 0.000 0.800 213 P CB 0.000 31.723 31.700 0.038 0.000 0.726