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 2g3o_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAMKIECRIT GTLNGVEFEL VGGGEGTPEQ GRMTNKMKST KGALTFSPYL DATA SEQUENCE LSHVMXXXFY HFGTYPSGYE NPFLHAINNG GYTNTRIEKY EDGGVLHVSF DATA SEQUENCE SYRYEAGRVI GDFKVVGTGF PEDSVIFTDK IIRSNATVEH LHPMGDNVLV DATA SEQUENCE GSFARTFSLR DGGYYSFVVD SHMHFKSAIH PSILQNGGPM FAFRRVEELH DATA SEQUENCE SNTELGIVEY QHAFKTPI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.330 177.300 0.050 0.000 1.155 2 P CA 0.000 63.125 63.100 0.042 0.000 0.800 2 P CB 0.000 31.720 31.700 0.033 0.000 0.726 3 A N 0.199 123.038 122.820 0.031 0.000 2.301 3 A HA 0.717 5.037 4.320 0.000 0.000 0.312 3 A C 0.178 177.780 177.584 0.029 0.000 1.182 3 A CA -0.022 52.026 52.037 0.017 0.000 0.826 3 A CB 0.450 19.435 19.000 -0.025 0.000 1.134 3 A HN 0.919 nan 8.150 nan 0.000 0.501 4 M N 2.796 122.434 119.600 0.064 0.000 2.188 4 M HA 0.520 5.000 4.480 0.000 0.000 0.357 4 M C 0.455 176.756 176.300 0.002 0.000 1.204 4 M CA -0.341 55.023 55.300 0.107 0.000 1.095 4 M CB 0.595 33.384 32.600 0.314 0.000 1.604 4 M HN 0.754 nan 8.290 nan 0.000 0.464 5 K N 5.315 125.714 120.400 -0.002 0.000 2.295 5 K HA 0.519 4.840 4.320 0.000 0.000 0.270 5 K C -0.927 175.622 176.600 -0.085 0.000 1.011 5 K CA 0.021 56.274 56.287 -0.058 0.000 0.953 5 K CB 0.039 32.520 32.500 -0.030 0.000 0.956 5 K HN 0.812 nan 8.250 nan 0.000 0.477 6 I N 1.393 121.858 120.570 -0.176 0.000 2.436 6 I HA 0.520 4.690 4.170 0.000 0.000 0.289 6 I C 0.436 176.452 176.117 -0.169 0.000 1.010 6 I CA -0.858 60.282 61.300 -0.265 0.000 1.098 6 I CB 1.989 39.659 38.000 -0.550 0.000 1.266 6 I HN 0.857 nan 8.210 nan 0.000 0.434 7 E N 4.047 124.188 120.200 -0.098 0.000 2.207 7 E HA 0.697 5.047 4.350 0.000 0.000 0.270 7 E C -1.374 175.226 176.600 -0.001 0.000 0.927 7 E CA -0.592 55.778 56.400 -0.051 0.000 0.799 7 E CB 2.361 32.039 29.700 -0.036 0.000 1.172 7 E HN 0.755 nan 8.360 nan 0.000 0.404 8 C N 0.617 119.904 119.300 -0.021 0.000 2.880 8 C HA 1.026 5.486 4.460 0.000 0.000 0.320 8 C C -0.482 174.428 174.990 -0.134 0.000 1.176 8 C CA 0.534 59.518 59.018 -0.057 0.000 1.390 8 C CB 0.618 28.426 27.740 0.114 0.000 1.846 8 C HN 1.431 nan 8.230 nan 0.000 0.478 9 R N 3.805 124.141 120.500 -0.275 0.000 2.604 9 R HA 0.903 5.243 4.340 0.000 0.000 0.281 9 R C -1.688 174.490 176.300 -0.202 0.000 1.020 9 R CA -0.302 55.685 56.100 -0.189 0.000 0.899 9 R CB 0.956 31.156 30.300 -0.167 0.000 1.205 9 R HN 0.838 nan 8.270 nan 0.000 0.450 10 I N 2.511 123.045 120.570 -0.059 0.000 2.466 10 I HA 0.641 4.811 4.170 0.000 0.000 0.289 10 I C -0.142 175.950 176.117 -0.043 0.000 1.026 10 I CA -0.883 60.430 61.300 0.022 0.000 1.078 10 I CB 2.812 40.925 38.000 0.189 0.000 1.249 10 I HN 0.899 nan 8.210 nan 0.000 0.429 11 T N 1.608 116.066 114.554 -0.159 0.000 2.903 11 T HA 0.961 5.311 4.350 0.000 0.000 0.299 11 T C -0.210 174.178 174.700 -0.521 0.000 1.093 11 T CA -0.727 61.169 62.100 -0.340 0.000 1.002 11 T CB 2.436 71.171 68.868 -0.222 0.000 1.127 11 T HN 1.088 nan 8.240 nan 0.000 0.488 12 G N 0.767 109.117 108.800 -0.751 0.000 2.340 12 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 12 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 12 G C -0.737 173.765 174.900 -0.663 0.000 1.312 12 G CA -0.175 44.568 45.100 -0.594 0.000 0.942 12 G HN 1.592 nan 8.290 nan 0.000 0.495 13 T N -2.182 112.261 114.554 -0.184 0.000 2.908 13 T HA 0.743 5.093 4.350 0.000 0.000 0.290 13 T C -0.955 173.924 174.700 0.298 0.000 1.034 13 T CA -0.650 61.512 62.100 0.103 0.000 1.010 13 T CB 2.187 71.090 68.868 0.058 0.000 1.068 13 T HN 1.425 nan 8.240 nan 0.000 0.481 14 L N 2.826 124.233 121.223 0.306 0.000 2.372 14 L HA 0.511 4.851 4.340 0.000 0.000 0.273 14 L C -0.328 176.629 176.870 0.144 0.000 0.989 14 L CA -0.058 54.832 54.840 0.083 0.000 0.841 14 L CB 0.701 42.565 42.059 -0.326 0.000 1.225 14 L HN 0.822 nan 8.230 nan 0.000 0.414 15 N N 3.996 122.794 118.700 0.163 0.000 2.725 15 N HA -0.221 4.519 4.740 0.000 0.000 0.249 15 N C 0.879 176.457 175.510 0.113 0.000 1.103 15 N CA 1.458 54.606 53.050 0.163 0.000 0.707 15 N CB -1.190 37.426 38.487 0.216 0.000 1.043 15 N HN 1.159 nan 8.380 nan 0.000 0.553 16 G N -3.077 105.787 108.800 0.106 0.000 2.279 16 G HA2 -0.110 3.850 3.960 0.000 0.000 0.223 16 G HA3 -0.110 3.850 3.960 0.000 0.000 0.223 16 G C 0.319 175.271 174.900 0.088 0.000 1.015 16 G CA 0.380 45.527 45.100 0.077 0.000 0.621 16 G HN 1.181 nan 8.290 nan 0.000 0.506 17 V N 1.411 121.403 119.914 0.130 0.000 2.455 17 V HA 0.676 4.796 4.120 0.000 0.000 0.273 17 V C 0.532 176.764 176.094 0.231 0.000 1.045 17 V CA 0.180 62.574 62.300 0.156 0.000 0.976 17 V CB 0.402 32.327 31.823 0.171 0.000 0.993 17 V HN 0.394 nan 8.190 nan 0.000 0.475 18 E N 4.168 124.457 120.200 0.148 0.000 2.383 18 E HA 0.642 4.992 4.350 0.000 0.000 0.264 18 E C -0.813 175.925 176.600 0.230 0.000 1.050 18 E CA 0.349 56.809 56.400 0.100 0.000 0.896 18 E CB 1.041 30.744 29.700 0.006 0.000 0.982 18 E HN 0.783 nan 8.360 nan 0.000 0.424 19 F N -1.452 118.538 119.950 0.066 0.000 2.645 19 F HA 0.783 5.310 4.527 0.000 0.000 0.310 19 F C -0.695 175.122 175.800 0.029 0.000 1.102 19 F CA -0.923 57.111 58.000 0.057 0.000 0.952 19 F CB 1.241 40.319 39.000 0.130 0.000 1.326 19 F HN 0.355 nan 8.300 nan 0.000 0.456 20 E N 1.840 122.128 120.200 0.147 0.000 2.311 20 E HA 0.696 5.046 4.350 0.000 0.000 0.281 20 E C -2.532 174.121 176.600 0.089 0.000 0.905 20 E CA -0.743 55.680 56.400 0.039 0.000 0.778 20 E CB 1.883 31.563 29.700 -0.033 0.000 1.240 20 E HN 0.769 nan 8.360 nan 0.000 0.410 21 L N 0.914 122.189 121.223 0.087 0.000 2.386 21 L HA 0.854 5.194 4.340 0.000 0.000 0.271 21 L C -0.033 176.845 176.870 0.014 0.000 0.993 21 L CA -1.109 53.766 54.840 0.058 0.000 0.819 21 L CB 2.221 44.333 42.059 0.088 0.000 1.294 21 L HN 0.783 nan 8.230 nan 0.000 0.414 22 V N -0.563 119.350 119.914 -0.001 0.000 2.823 22 V HA 1.130 5.250 4.120 0.000 0.000 0.312 22 V C -0.088 176.000 176.094 -0.011 0.000 1.072 22 V CA 0.128 62.417 62.300 -0.020 0.000 0.937 22 V CB 1.273 33.078 31.823 -0.030 0.000 1.013 22 V HN 0.942 nan 8.190 nan 0.000 0.430 23 G N 0.864 109.654 108.800 -0.016 0.000 2.399 23 G HA2 0.794 4.754 3.960 0.000 0.000 0.256 23 G HA3 0.794 4.754 3.960 0.000 0.000 0.256 23 G C -0.253 174.634 174.900 -0.021 0.000 1.236 23 G CA 0.224 45.317 45.100 -0.012 0.000 0.914 23 G HN 2.237 nan 8.290 nan 0.000 0.482 24 G N -2.526 106.260 108.800 -0.024 0.000 2.317 24 G HA2 0.819 4.780 3.960 0.000 0.000 0.293 24 G HA3 0.819 4.780 3.960 0.000 0.000 0.293 24 G C -0.127 174.724 174.900 -0.082 0.000 1.287 24 G CA 1.148 46.211 45.100 -0.061 0.000 0.850 24 G HN 2.342 nan 8.290 nan 0.000 0.515 25 G N -1.425 107.292 108.800 -0.138 0.000 2.474 25 G HA2 0.610 4.571 3.960 0.000 0.000 0.234 25 G HA3 0.610 4.571 3.960 0.000 0.000 0.234 25 G C -1.520 173.257 174.900 -0.206 0.000 1.204 25 G CA -0.102 44.908 45.100 -0.149 0.000 0.939 25 G HN 0.727 nan 8.290 nan 0.000 0.491 26 E N -1.489 118.564 120.200 -0.245 0.000 2.378 26 E HA 0.632 4.982 4.350 0.000 0.000 0.265 26 E C -0.684 175.622 176.600 -0.491 0.000 0.932 26 E CA -0.850 55.379 56.400 -0.286 0.000 0.795 26 E CB 2.595 32.191 29.700 -0.173 0.000 1.296 26 E HN 0.893 nan 8.360 nan 0.000 0.438 27 G N 0.010 108.463 108.800 -0.578 0.000 2.760 27 G HA2 0.411 4.371 3.960 0.000 0.000 0.296 27 G HA3 0.411 4.371 3.960 0.000 0.000 0.296 27 G C -1.453 173.278 174.900 -0.283 0.000 1.427 27 G CA -0.434 44.105 45.100 -0.936 0.000 1.109 27 G HN 0.260 nan 8.290 nan 0.000 0.553 28 T N 2.462 116.987 114.554 -0.049 0.000 2.977 28 T HA 0.582 4.933 4.350 0.000 0.000 0.346 28 T C -1.772 173.074 174.700 0.243 0.000 1.140 28 T CA -1.741 60.437 62.100 0.130 0.000 1.040 28 T CB 1.824 70.728 68.868 0.059 0.000 1.046 28 T HN 0.126 nan 8.240 nan 0.000 0.494 29 P HA -0.066 nan 4.420 nan 0.000 0.222 29 P C 1.397 178.828 177.300 0.217 0.000 1.147 29 P CA 0.620 63.898 63.100 0.298 0.000 0.790 29 P CB 0.222 32.055 31.700 0.222 0.000 0.780 30 E N 0.148 120.458 120.200 0.183 0.000 2.358 30 E HA -0.182 4.168 4.350 0.000 0.000 0.195 30 E C 1.790 178.500 176.600 0.183 0.000 1.010 30 E CA 0.852 57.352 56.400 0.166 0.000 0.856 30 E CB -0.547 29.232 29.700 0.131 0.000 0.795 30 E HN 0.328 nan 8.360 nan 0.000 0.504 31 Q N 0.417 120.328 119.800 0.186 0.000 2.376 31 Q HA 0.112 4.453 4.340 0.000 0.000 0.206 31 Q C 0.821 176.980 176.000 0.265 0.000 0.921 31 Q CA 0.816 56.748 55.803 0.215 0.000 0.911 31 Q CB 0.229 29.068 28.738 0.168 0.000 1.032 31 Q HN 0.418 nan 8.270 nan 0.000 0.510 32 G N 1.519 110.432 108.800 0.189 0.000 2.176 32 G HA2 -0.317 3.643 3.960 0.000 0.000 0.252 32 G HA3 -0.317 3.643 3.960 0.000 0.000 0.252 32 G C -0.191 174.704 174.900 -0.008 0.000 1.024 32 G CA 0.577 45.720 45.100 0.073 0.000 0.755 32 G HN 0.328 nan 8.290 nan 0.000 0.507 33 R N -0.430 120.060 120.500 -0.016 0.000 2.686 33 R HA 0.805 5.145 4.340 0.000 0.000 0.286 33 R C 0.089 176.254 176.300 -0.225 0.000 0.969 33 R CA -0.841 55.102 56.100 -0.262 0.000 0.898 33 R CB 0.927 31.029 30.300 -0.330 0.000 1.183 33 R HN 0.593 nan 8.270 nan 0.000 0.456 34 M N 0.454 119.879 119.600 -0.292 0.000 2.569 34 M HA 0.527 5.008 4.480 0.000 0.000 0.279 34 M C -1.134 175.017 176.300 -0.248 0.000 1.253 34 M CA -0.756 54.337 55.300 -0.344 0.000 0.867 34 M CB 2.379 34.722 32.600 -0.429 0.000 1.727 34 M HN 0.559 nan 8.290 nan 0.000 0.467 35 T N -1.002 113.408 114.554 -0.239 0.000 2.908 35 T HA 0.763 5.114 4.350 0.000 0.000 0.290 35 T C -1.038 173.591 174.700 -0.120 0.000 1.034 35 T CA -0.680 61.337 62.100 -0.139 0.000 1.010 35 T CB 1.664 70.464 68.868 -0.113 0.000 1.068 35 T HN 0.813 nan 8.240 nan 0.000 0.481 36 N N 0.747 119.427 118.700 -0.034 0.000 2.537 36 N HA 0.308 5.049 4.740 0.000 0.000 0.281 36 N C -1.892 173.644 175.510 0.043 0.000 1.097 36 N CA -0.520 52.533 53.050 0.004 0.000 0.964 36 N CB 1.957 40.497 38.487 0.089 0.000 1.588 36 N HN 0.718 nan 8.380 nan 0.000 0.511 37 K N 2.988 123.402 120.400 0.023 0.000 2.376 37 K HA 0.612 4.932 4.320 0.000 0.000 0.257 37 K C -0.670 175.946 176.600 0.028 0.000 0.939 37 K CA -0.432 55.875 56.287 0.033 0.000 0.809 37 K CB 2.058 34.566 32.500 0.013 0.000 1.121 37 K HN 0.457 nan 8.250 nan 0.000 0.425 38 M N 2.018 121.640 119.600 0.035 0.000 2.446 38 M HA 0.416 4.896 4.480 0.000 0.000 0.294 38 M C -0.628 175.674 176.300 0.004 0.000 1.158 38 M CA -0.869 54.444 55.300 0.022 0.000 0.899 38 M CB 2.149 34.773 32.600 0.041 0.000 1.687 38 M HN 0.555 nan 8.290 nan 0.000 0.455 39 K N 1.177 121.575 120.400 -0.004 0.000 2.207 39 K HA 0.706 5.026 4.320 0.000 0.000 0.255 39 K C -0.244 176.348 176.600 -0.013 0.000 0.941 39 K CA -0.827 55.451 56.287 -0.015 0.000 0.825 39 K CB 1.903 34.394 32.500 -0.015 0.000 1.119 39 K HN 0.763 nan 8.250 nan 0.000 0.430 40 S N 0.543 116.227 115.700 -0.025 0.000 2.549 40 S HA 0.106 4.576 4.470 0.000 0.000 0.283 40 S C 1.324 175.918 174.600 -0.009 0.000 1.320 40 S CA 0.501 58.693 58.200 -0.014 0.000 1.058 40 S CB 0.177 63.352 63.200 -0.043 0.000 0.882 40 S HN 1.043 nan 8.310 nan 0.000 0.498 41 T N 0.854 115.409 114.554 0.002 0.000 3.065 41 T HA 0.257 4.607 4.350 0.000 0.000 0.252 41 T C 0.997 175.694 174.700 -0.005 0.000 1.099 41 T CA 0.599 62.695 62.100 -0.006 0.000 1.063 41 T CB -0.202 68.660 68.868 -0.009 0.000 0.948 41 T HN 0.687 nan 8.240 nan 0.000 0.506 42 K N 0.989 121.390 120.400 0.003 0.000 2.861 42 K HA 0.683 5.003 4.320 0.000 0.000 0.210 42 K C 0.812 177.409 176.600 -0.006 0.000 1.112 42 K CA -0.201 56.088 56.287 0.003 0.000 1.076 42 K CB -0.577 31.934 32.500 0.019 0.000 0.853 42 K HN 1.086 nan 8.250 nan 0.000 0.463 43 G N 0.443 109.232 108.800 -0.018 0.000 2.434 43 G HA2 0.343 4.304 3.960 0.000 0.000 0.224 43 G HA3 0.343 4.304 3.960 0.000 0.000 0.224 43 G C 0.486 175.360 174.900 -0.044 0.000 0.807 43 G CA 0.400 45.483 45.100 -0.028 0.000 1.113 43 G HN 2.215 nan 8.290 nan 0.000 0.327 44 A N 0.632 123.412 122.820 -0.067 0.000 2.436 44 A HA 0.040 4.361 4.320 0.000 0.000 0.686 44 A C 0.310 177.801 177.584 -0.154 0.000 0.139 44 A CA 0.947 52.921 52.037 -0.105 0.000 0.026 44 A CB -0.790 18.160 19.000 -0.084 0.000 3.974 44 A HN 2.046 nan 8.150 nan 0.000 0.548 45 L N 1.536 122.597 121.223 -0.270 0.000 2.325 45 L HA 0.544 4.885 4.340 0.000 0.000 0.279 45 L C 1.850 178.500 176.870 -0.366 0.000 1.054 45 L CA -0.062 54.490 54.840 -0.479 0.000 0.804 45 L CB 1.691 43.187 42.059 -0.938 0.000 1.200 45 L HN 1.141 nan 8.230 nan 0.000 0.436 46 T N -1.645 112.762 114.554 -0.245 0.000 3.160 46 T HA 0.104 4.454 4.350 0.000 0.000 0.257 46 T C 0.097 174.896 174.700 0.165 0.000 1.147 46 T CA 0.146 62.243 62.100 -0.006 0.000 1.064 46 T CB -0.512 68.415 68.868 0.098 0.000 0.949 46 T HN 0.379 nan 8.240 nan 0.000 0.526 47 F N -0.679 119.247 119.950 -0.041 0.000 2.664 47 F HA 0.795 5.323 4.527 0.000 0.000 0.329 47 F C -0.056 175.621 175.800 -0.206 0.000 1.090 47 F CA -2.065 55.847 58.000 -0.147 0.000 0.978 47 F CB 1.138 39.915 39.000 -0.372 0.000 1.378 47 F HN -0.173 nan 8.300 nan 0.000 0.495 48 S N 2.566 118.255 115.700 -0.018 0.000 2.525 48 S HA 0.200 4.671 4.470 0.000 0.000 0.285 48 S C -1.282 173.299 174.600 -0.031 0.000 1.283 48 S CA -1.064 57.115 58.200 -0.036 0.000 1.072 48 S CB 0.397 63.563 63.200 -0.057 0.000 0.867 48 S HN 0.573 nan 8.310 nan 0.000 0.492 49 P HA -0.093 nan 4.420 nan 0.000 0.222 49 P C 0.558 177.677 177.300 -0.301 0.000 1.147 49 P CA 1.110 64.005 63.100 -0.340 0.000 0.790 49 P CB -0.112 31.303 31.700 -0.475 0.000 0.780 50 Y N -0.369 119.938 120.300 0.011 0.000 2.421 50 Y HA -0.088 4.463 4.550 0.000 0.000 0.292 50 Y C 2.424 178.477 175.900 0.255 0.000 1.136 50 Y CA 0.394 58.634 58.100 0.235 0.000 1.255 50 Y CB -1.172 37.414 38.460 0.210 0.000 0.991 50 Y HN -0.121 nan 8.280 nan 0.000 0.552 51 L N -0.271 121.056 121.223 0.174 0.000 2.187 51 L HA -0.172 4.168 4.340 0.000 0.000 0.213 51 L C 1.522 178.585 176.870 0.323 0.000 1.100 51 L CA 1.738 56.690 54.840 0.187 0.000 0.765 51 L CB -0.360 41.638 42.059 -0.102 0.000 0.904 51 L HN 0.245 nan 8.230 nan 0.000 0.437 52 L N -1.979 119.365 121.223 0.202 0.000 2.607 52 L HA 0.090 4.430 4.340 0.000 0.000 0.228 52 L C 2.110 179.097 176.870 0.195 0.000 1.123 52 L CA -0.033 54.884 54.840 0.129 0.000 0.890 52 L CB -0.230 41.879 42.059 0.083 0.000 1.103 52 L HN 0.081 nan 8.230 nan 0.000 0.468 53 S N -0.049 115.872 115.700 0.368 0.000 2.370 53 S HA -0.196 4.274 4.470 0.000 0.000 0.226 53 S C 1.859 176.706 174.600 0.412 0.000 1.033 53 S CA 1.654 60.119 58.200 0.441 0.000 1.011 53 S CB -0.323 63.223 63.200 0.577 0.000 0.852 53 S HN 0.626 nan 8.310 nan 0.000 0.457 54 H N -0.043 119.255 119.070 0.380 0.000 2.539 54 H HA 0.280 4.836 4.556 0.000 0.000 0.267 54 H C 1.504 177.059 175.328 0.379 0.000 0.982 54 H CA 0.490 56.750 56.048 0.354 0.000 1.146 54 H CB -0.374 29.634 29.762 0.410 0.000 1.382 54 H HN 0.290 nan 8.280 nan 0.000 0.577 55 V N 1.466 121.354 119.914 -0.042 0.000 2.825 55 V HA 0.001 4.122 4.120 0.000 0.000 0.246 55 V C 1.694 178.015 176.094 0.379 0.000 1.068 55 V CA 1.073 63.460 62.300 0.145 0.000 1.088 55 V CB -0.141 31.697 31.823 0.026 0.000 0.733 55 V HN 0.426 nan 8.190 nan 0.000 0.468 61 Y N -0.020 120.186 120.300 -0.156 0.000 2.574 61 Y HA -0.184 4.366 4.550 0.000 0.000 0.294 61 Y C 2.140 177.890 175.900 -0.250 0.000 1.142 61 Y CA 0.507 58.330 58.100 -0.461 0.000 1.314 61 Y CB -0.154 37.446 38.460 -1.432 0.000 0.991 61 Y HN 0.591 nan 8.280 nan 0.000 0.555 62 H N -0.590 118.459 119.070 -0.035 0.000 2.457 62 H HA -0.141 4.415 4.556 0.000 0.000 0.297 62 H C 0.179 175.298 175.328 -0.350 0.000 1.092 62 H CA 0.899 56.801 56.048 -0.244 0.000 1.309 62 H CB -0.441 28.951 29.762 -0.616 0.000 1.382 62 H HN 0.308 nan 8.280 nan 0.000 0.535 63 F N 1.350 121.486 119.950 0.310 0.000 2.508 63 F HA 0.454 4.982 4.527 0.000 0.000 0.329 63 F C 0.849 176.731 175.800 0.135 0.000 1.198 63 F CA -0.512 57.601 58.000 0.188 0.000 1.268 63 F CB 1.016 40.094 39.000 0.131 0.000 1.584 63 F HN -0.029 nan 8.300 nan 0.000 0.570 64 G N 0.188 109.148 108.800 0.265 0.000 2.701 64 G HA2 0.488 4.448 3.960 0.000 0.000 0.300 64 G HA3 0.488 4.448 3.960 0.000 0.000 0.300 64 G C -0.703 174.383 174.900 0.310 0.000 1.410 64 G CA -0.879 44.355 45.100 0.223 0.000 1.014 64 G HN 0.176 nan 8.290 nan 0.000 0.509 65 T N -0.730 113.967 114.554 0.238 0.000 2.897 65 T HA 0.597 4.947 4.350 0.000 0.000 0.294 65 T C -0.634 174.256 174.700 0.317 0.000 1.004 65 T CA -0.246 62.043 62.100 0.314 0.000 1.106 65 T CB 1.110 70.182 68.868 0.339 0.000 0.949 65 T HN 0.354 nan 8.240 nan 0.000 0.520 66 Y N 1.918 122.305 120.300 0.144 0.000 2.485 66 Y HA 0.482 5.033 4.550 0.000 0.000 0.345 66 Y C -1.831 174.153 175.900 0.139 0.000 0.998 66 Y CA -2.511 55.657 58.100 0.114 0.000 1.059 66 Y CB 1.936 40.454 38.460 0.096 0.000 1.234 66 Y HN 0.603 nan 8.280 nan 0.000 0.461 67 P HA 0.013 nan 4.420 nan 0.000 0.270 67 P C -0.658 176.833 177.300 0.318 0.000 1.223 67 P CA -0.270 62.954 63.100 0.208 0.000 0.785 67 P CB 0.629 32.408 31.700 0.132 0.000 0.923 68 S N -0.398 115.442 115.700 0.233 0.000 2.558 68 S HA 0.339 4.809 4.470 0.000 0.000 0.288 68 S C 1.311 176.024 174.600 0.189 0.000 1.318 68 S CA 0.268 58.578 58.200 0.183 0.000 1.056 68 S CB -0.278 62.991 63.200 0.115 0.000 0.853 68 S HN 1.052 nan 8.310 nan 0.000 0.505 69 G N 0.940 109.786 108.800 0.076 0.000 2.176 69 G HA2 -0.225 3.735 3.960 0.000 0.000 0.253 69 G HA3 -0.225 3.735 3.960 0.000 0.000 0.253 69 G C -0.252 174.483 174.900 -0.275 0.000 0.979 69 G CA 0.342 45.381 45.100 -0.103 0.000 0.641 69 G HN 0.798 nan 8.290 nan 0.000 0.530 70 Y N 0.058 120.388 120.300 0.051 0.000 2.562 70 Y HA 0.685 5.235 4.550 0.000 0.000 0.343 70 Y C 0.368 176.276 175.900 0.013 0.000 1.025 70 Y CA 0.062 58.191 58.100 0.048 0.000 1.082 70 Y CB 1.807 40.360 38.460 0.155 0.000 1.264 70 Y HN 0.428 nan 8.280 nan 0.000 0.478 71 E N 0.976 121.212 120.200 0.061 0.000 2.234 71 E HA 0.308 4.659 4.350 0.000 0.000 0.266 71 E C -1.103 175.227 176.600 -0.451 0.000 0.877 71 E CA -1.221 55.112 56.400 -0.110 0.000 0.758 71 E CB 1.440 31.078 29.700 -0.103 0.000 1.170 71 E HN 0.608 nan 8.360 nan 0.000 0.415 72 N N 3.961 122.311 118.700 -0.583 0.000 2.386 72 N HA -0.027 4.713 4.740 0.000 0.000 0.273 72 N C -1.418 173.759 175.510 -0.555 0.000 1.331 72 N CA -1.315 51.205 53.050 -0.884 0.000 0.891 72 N CB 1.238 39.553 38.487 -0.286 0.000 1.139 72 N HN 0.333 nan 8.380 nan 0.000 0.487 73 P HA -0.069 nan 4.420 nan 0.000 0.226 73 P C 0.698 177.670 177.300 -0.547 0.000 1.153 73 P CA 0.954 63.641 63.100 -0.688 0.000 0.777 73 P CB -0.044 31.088 31.700 -0.946 0.000 0.794 74 F N 0.100 119.918 119.950 -0.221 0.000 2.780 74 F HA 0.120 4.647 4.527 0.000 0.000 0.299 74 F C 0.954 176.685 175.800 -0.114 0.000 1.146 74 F CA 0.185 57.999 58.000 -0.309 0.000 1.428 74 F CB -0.550 38.106 39.000 -0.574 0.000 1.115 74 F HN -0.167 nan 8.300 nan 0.000 0.583 75 L N -3.863 117.383 121.223 0.037 0.000 2.611 75 L HA 0.441 4.782 4.340 0.000 0.000 0.263 75 L C 0.080 176.974 176.870 0.041 0.000 0.969 75 L CA -1.313 53.553 54.840 0.044 0.000 0.894 75 L CB -0.038 42.041 42.059 0.032 0.000 1.229 75 L HN -0.016 nan 8.230 nan 0.000 0.416 76 H N 2.947 121.961 119.070 -0.094 0.000 1.452 76 H HA -0.388 4.168 4.556 0.000 0.000 0.090 76 H C 1.421 176.728 175.328 -0.036 0.000 2.924 76 H CA 2.365 58.369 56.048 -0.073 0.000 1.901 76 H CB 0.139 29.842 29.762 -0.098 0.000 2.257 76 H HN 1.395 nan 8.280 nan 0.000 0.961 77 A N -0.020 122.897 122.820 0.162 0.000 2.750 77 A HA -0.251 4.069 4.320 0.000 0.000 0.298 77 A C 1.505 179.025 177.584 -0.106 0.000 1.500 77 A CA 2.026 54.161 52.037 0.165 0.000 0.891 77 A CB -2.224 17.004 19.000 0.381 0.000 0.972 77 A HN 0.613 nan 8.150 nan 0.000 0.531 78 I N -6.303 114.145 120.570 -0.203 0.000 4.607 78 I HA 0.382 4.553 4.170 0.000 0.000 0.324 78 I C 1.306 177.320 176.117 -0.173 0.000 1.279 78 I CA 0.834 61.960 61.300 -0.290 0.000 1.286 78 I CB -0.000 37.806 38.000 -0.322 0.000 1.265 78 I HN 0.236 nan 8.210 nan 0.000 0.446 79 N N 1.210 119.774 118.700 -0.228 0.000 2.280 79 N HA 0.156 4.896 4.740 0.000 0.000 0.192 79 N C 1.209 176.672 175.510 -0.079 0.000 1.109 79 N CA 0.617 53.544 53.050 -0.206 0.000 0.855 79 N CB -0.759 37.492 38.487 -0.393 0.000 0.974 79 N HN 0.461 nan 8.380 nan 0.000 0.482 80 N N 0.026 118.731 118.700 0.008 0.000 2.081 80 N HA 0.174 4.914 4.740 0.000 0.000 0.191 80 N C 0.906 176.482 175.510 0.110 0.000 1.053 80 N CA 1.988 55.115 53.050 0.130 0.000 0.846 80 N CB 0.062 38.691 38.487 0.238 0.000 1.032 80 N HN 0.504 nan 8.380 nan 0.000 0.431 81 G N -2.166 106.701 108.800 0.111 0.000 2.719 81 G HA2 0.569 4.530 3.960 0.000 0.000 0.298 81 G HA3 0.569 4.530 3.960 0.000 0.000 0.298 81 G C -0.214 174.802 174.900 0.192 0.000 1.433 81 G CA -0.260 44.924 45.100 0.139 0.000 1.034 81 G HN 0.413 nan 8.290 nan 0.000 0.517 82 G N 0.303 109.254 108.800 0.251 0.000 2.851 82 G HA2 0.645 4.605 3.960 0.000 0.000 0.208 82 G HA3 0.645 4.605 3.960 0.000 0.000 0.208 82 G C -0.507 174.534 174.900 0.235 0.000 1.894 82 G CA 0.081 45.363 45.100 0.302 0.000 0.732 82 G HN 1.291 nan 8.290 nan 0.000 0.802 83 Y N -1.814 118.493 120.300 0.012 0.000 2.625 83 Y HA 0.796 5.346 4.550 0.000 0.000 0.338 83 Y C -0.190 175.683 175.900 -0.046 0.000 1.123 83 Y CA -0.741 57.197 58.100 -0.270 0.000 1.046 83 Y CB 0.959 38.803 38.460 -1.027 0.000 1.299 83 Y HN 0.758 nan 8.280 nan 0.000 0.464 84 T N 1.103 115.653 114.554 -0.006 0.000 2.932 84 T HA 0.628 4.978 4.350 0.000 0.000 0.289 84 T C -1.376 173.436 174.700 0.187 0.000 1.039 84 T CA -1.095 61.025 62.100 0.033 0.000 1.024 84 T CB 1.177 70.064 68.868 0.032 0.000 1.090 84 T HN 0.753 nan 8.240 nan 0.000 0.496 85 N N 0.660 119.478 118.700 0.197 0.000 2.410 85 N HA 0.545 5.285 4.740 0.000 0.000 0.287 85 N C -1.413 174.251 175.510 0.256 0.000 1.044 85 N CA -0.275 52.926 53.050 0.252 0.000 0.881 85 N CB 1.693 40.289 38.487 0.182 0.000 1.405 85 N HN 0.501 nan 8.380 nan 0.000 0.490 86 T N 3.215 117.891 114.554 0.204 0.000 2.786 86 T HA 0.515 4.865 4.350 0.000 0.000 0.283 86 T C -0.132 174.683 174.700 0.191 0.000 0.992 86 T CA -0.628 61.566 62.100 0.157 0.000 0.954 86 T CB 0.984 69.916 68.868 0.108 0.000 0.934 86 T HN 0.259 nan 8.240 nan 0.000 0.440 87 R N 2.314 122.930 120.500 0.192 0.000 2.562 87 R HA 0.595 4.935 4.340 0.000 0.000 0.298 87 R C -1.040 175.356 176.300 0.161 0.000 0.961 87 R CA -0.905 55.316 56.100 0.201 0.000 0.881 87 R CB 1.750 32.220 30.300 0.283 0.000 1.159 87 R HN 0.478 nan 8.270 nan 0.000 0.450 88 I N 2.410 123.046 120.570 0.110 0.000 2.354 88 I HA 0.181 4.351 4.170 0.000 0.000 0.286 88 I C -0.258 175.853 176.117 -0.010 0.000 1.007 88 I CA -0.088 61.224 61.300 0.020 0.000 1.167 88 I CB 1.595 39.629 38.000 0.057 0.000 1.320 88 I HN 0.360 nan 8.210 nan 0.000 0.458 89 E N 5.961 126.165 120.200 0.006 0.000 2.129 89 E HA 0.568 4.918 4.350 0.000 0.000 0.268 89 E C -0.245 176.399 176.600 0.073 0.000 0.900 89 E CA -0.751 55.701 56.400 0.086 0.000 0.755 89 E CB 1.264 31.139 29.700 0.291 0.000 1.117 89 E HN 0.499 nan 8.360 nan 0.000 0.410 90 K N 3.225 123.610 120.400 -0.026 0.000 2.293 90 K HA 0.351 4.671 4.320 0.000 0.000 0.267 90 K C -1.300 175.264 176.600 -0.059 0.000 1.010 90 K CA -0.522 55.757 56.287 -0.014 0.000 0.875 90 K CB 0.454 32.925 32.500 -0.048 0.000 1.106 90 K HN 0.345 nan 8.250 nan 0.000 0.450 91 Y N 0.836 121.086 120.300 -0.083 0.000 2.376 91 Y HA 0.153 4.703 4.550 0.000 0.000 0.325 91 Y C 1.915 177.774 175.900 -0.068 0.000 1.199 91 Y CA -0.400 57.654 58.100 -0.076 0.000 1.206 91 Y CB 2.039 40.446 38.460 -0.088 0.000 1.229 91 Y HN 0.863 nan 8.280 nan 0.000 0.480 92 E N -0.328 119.906 120.200 0.056 0.000 2.204 92 E HA -0.203 4.147 4.350 0.000 0.000 0.194 92 E C 0.476 177.168 176.600 0.154 0.000 0.989 92 E CA 1.634 58.083 56.400 0.080 0.000 0.824 92 E CB -0.128 29.614 29.700 0.070 0.000 0.756 92 E HN 0.766 nan 8.360 nan 0.000 0.477 93 D N -0.392 120.166 120.400 0.264 0.000 2.340 93 D HA 0.077 4.718 4.640 0.000 0.000 0.220 93 D C 1.391 177.745 176.300 0.090 0.000 1.039 93 D CA 0.712 54.843 54.000 0.219 0.000 0.866 93 D CB 0.540 41.531 40.800 0.318 0.000 0.913 93 D HN 0.393 nan 8.370 nan 0.000 0.523 94 G N -0.865 107.950 108.800 0.026 0.000 2.211 94 G HA2 -0.125 3.836 3.960 0.000 0.000 0.201 94 G HA3 -0.125 3.836 3.960 0.000 0.000 0.201 94 G C 0.673 175.432 174.900 -0.235 0.000 0.997 94 G CA -0.130 44.932 45.100 -0.063 0.000 0.652 94 G HN 0.731 nan 8.290 nan 0.000 0.500 95 G N -0.452 108.048 108.800 -0.501 0.000 2.491 95 G HA2 0.559 4.519 3.960 0.000 0.000 0.238 95 G HA3 0.559 4.519 3.960 0.000 0.000 0.238 95 G C -0.215 174.187 174.900 -0.830 0.000 1.277 95 G CA 0.605 44.834 45.100 -1.451 0.000 0.851 95 G HN 1.103 nan 8.290 nan 0.000 0.573 96 V N 2.415 121.910 119.914 -0.698 0.000 2.638 96 V HA 0.422 4.542 4.120 0.000 0.000 0.306 96 V C -0.581 175.479 176.094 -0.057 0.000 1.052 96 V CA -0.728 61.441 62.300 -0.219 0.000 0.885 96 V CB 1.710 33.427 31.823 -0.175 0.000 0.999 96 V HN 0.595 nan 8.190 nan 0.000 0.424 97 L N 4.543 125.790 121.223 0.041 0.000 2.325 97 L HA 0.588 4.928 4.340 0.000 0.000 0.281 97 L C -0.455 176.373 176.870 -0.069 0.000 1.004 97 L CA -0.140 54.755 54.840 0.091 0.000 0.823 97 L CB 1.271 43.482 42.059 0.253 0.000 1.236 97 L HN 0.584 nan 8.230 nan 0.000 0.415 98 H N 4.531 123.653 119.070 0.087 0.000 2.623 98 H HA 0.503 5.059 4.556 0.000 0.000 0.299 98 H C -0.988 174.333 175.328 -0.011 0.000 1.052 98 H CA -0.312 55.762 56.048 0.043 0.000 1.231 98 H CB 1.450 31.225 29.762 0.023 0.000 1.389 98 H HN 0.228 nan 8.280 nan 0.000 0.469 99 V N 3.399 123.351 119.914 0.064 0.000 2.448 99 V HA 0.285 4.405 4.120 0.000 0.000 0.295 99 V C 0.186 176.130 176.094 -0.249 0.000 1.025 99 V CA -0.821 61.388 62.300 -0.152 0.000 0.859 99 V CB 1.673 33.374 31.823 -0.204 0.000 0.988 99 V HN 0.790 nan 8.190 nan 0.000 0.431 100 S N 4.203 119.668 115.700 -0.391 0.000 2.473 100 S HA 0.814 5.284 4.470 0.000 0.000 0.307 100 S C -1.125 173.125 174.600 -0.584 0.000 1.094 100 S CA -0.546 57.456 58.200 -0.331 0.000 1.070 100 S CB 1.064 64.170 63.200 -0.155 0.000 1.019 100 S HN 0.340 nan 8.310 nan 0.000 0.480 101 F N 1.655 121.441 119.950 -0.272 0.000 2.427 101 F HA 0.640 5.167 4.527 0.000 0.000 0.346 101 F C 0.668 176.202 175.800 -0.443 0.000 1.120 101 F CA -0.396 57.298 58.000 -0.509 0.000 1.033 101 F CB 2.210 40.749 39.000 -0.768 0.000 1.126 101 F HN 0.596 nan 8.300 nan 0.000 0.462 102 S N 2.193 117.694 115.700 -0.332 0.000 2.542 102 S HA 0.721 5.191 4.470 0.000 0.000 0.293 102 S C -1.676 172.544 174.600 -0.633 0.000 1.089 102 S CA -0.832 57.147 58.200 -0.368 0.000 0.961 102 S CB 1.453 64.545 63.200 -0.180 0.000 1.062 102 S HN 0.424 nan 8.310 nan 0.000 0.483 103 Y N 1.103 121.298 120.300 -0.176 0.000 2.421 103 Y HA 0.539 5.089 4.550 0.000 0.000 0.339 103 Y C 0.195 175.803 175.900 -0.486 0.000 0.996 103 Y CA -1.132 56.775 58.100 -0.322 0.000 1.046 103 Y CB 1.524 39.739 38.460 -0.407 0.000 1.226 103 Y HN 0.583 nan 8.280 nan 0.000 0.445 104 R N 1.048 121.345 120.500 -0.338 0.000 2.787 104 R HA 0.773 5.114 4.340 0.000 0.000 0.271 104 R C -1.899 174.106 176.300 -0.492 0.000 0.993 104 R CA -1.154 54.736 56.100 -0.350 0.000 0.993 104 R CB 1.672 31.896 30.300 -0.126 0.000 1.155 104 R HN 0.601 nan 8.270 nan 0.000 0.486 105 Y N -1.153 119.188 120.300 0.069 0.000 2.425 105 Y HA 0.496 5.046 4.550 0.000 0.000 0.344 105 Y C 0.302 176.223 175.900 0.035 0.000 0.969 105 Y CA -0.662 57.469 58.100 0.052 0.000 1.052 105 Y CB 2.405 40.893 38.460 0.047 0.000 1.215 105 Y HN 0.895 nan 8.280 nan 0.000 0.451 106 E N 1.804 122.103 120.200 0.165 0.000 4.052 106 E HA 0.588 4.939 4.350 0.000 0.000 0.219 106 E C 0.007 176.654 176.600 0.078 0.000 1.166 106 E CA -0.461 55.997 56.400 0.096 0.000 1.338 106 E CB 0.511 30.244 29.700 0.055 0.000 1.212 106 E HN 1.437 nan 8.360 nan 0.000 0.432 107 A N -0.503 122.368 122.820 0.086 0.000 1.758 107 A HA 0.391 4.711 4.320 0.000 0.000 0.226 107 A C 1.618 179.236 177.584 0.056 0.000 1.327 107 A CA 1.076 53.147 52.037 0.057 0.000 0.681 107 A CB -1.728 17.296 19.000 0.040 0.000 1.173 107 A HN 2.284 nan 8.150 nan 0.000 0.234 108 G N 0.628 109.466 108.800 0.062 0.000 2.160 108 G HA2 -0.127 3.833 3.960 0.000 0.000 0.251 108 G HA3 -0.127 3.833 3.960 0.000 0.000 0.251 108 G C 0.093 175.039 174.900 0.077 0.000 1.008 108 G CA 1.290 46.429 45.100 0.065 0.000 0.724 108 G HN 1.929 nan 8.290 nan 0.000 0.514 109 R N -0.685 119.874 120.500 0.099 0.000 2.522 109 R HA 0.540 4.881 4.340 0.000 0.000 0.283 109 R C -0.318 176.065 176.300 0.138 0.000 1.074 109 R CA -0.324 55.830 56.100 0.089 0.000 0.925 109 R CB 2.039 32.371 30.300 0.054 0.000 1.205 109 R HN 0.586 nan 8.270 nan 0.000 0.436 110 V N 3.023 123.011 119.914 0.123 0.000 2.435 110 V HA 0.634 4.755 4.120 0.000 0.000 0.290 110 V C -0.098 176.068 176.094 0.120 0.000 1.030 110 V CA -0.833 61.554 62.300 0.145 0.000 0.881 110 V CB 1.621 33.531 31.823 0.145 0.000 0.983 110 V HN 0.485 nan 8.190 nan 0.000 0.445 111 I N 3.986 124.606 120.570 0.082 0.000 2.382 111 I HA 0.664 4.834 4.170 0.000 0.000 0.286 111 I C 0.589 176.747 176.117 0.068 0.000 1.002 111 I CA -0.333 61.002 61.300 0.057 0.000 1.135 111 I CB 1.145 39.123 38.000 -0.037 0.000 1.288 111 I HN 0.845 nan 8.210 nan 0.000 0.448 112 G N 2.739 111.560 108.800 0.035 0.000 2.370 112 G HA2 0.560 4.521 3.960 0.000 0.000 0.317 112 G HA3 0.560 4.521 3.960 0.000 0.000 0.317 112 G C -0.616 173.830 174.900 -0.756 0.000 1.162 112 G CA -0.260 44.564 45.100 -0.460 0.000 0.922 112 G HN 0.790 nan 8.290 nan 0.000 0.454 113 D N 2.144 122.208 120.400 -0.560 0.000 2.460 113 D HA 0.639 5.279 4.640 0.000 0.000 0.232 113 D C -0.407 175.784 176.300 -0.182 0.000 1.079 113 D CA -0.679 53.092 54.000 -0.382 0.000 0.864 113 D CB 0.349 41.020 40.800 -0.214 0.000 1.048 113 D HN 0.433 nan 8.370 nan 0.000 0.523 114 F N 0.671 120.486 119.950 -0.225 0.000 2.469 114 F HA 0.530 5.058 4.527 0.000 0.000 0.332 114 F C 0.668 176.299 175.800 -0.282 0.000 1.103 114 F CA -1.116 56.689 58.000 -0.324 0.000 0.979 114 F CB 2.358 41.166 39.000 -0.320 0.000 1.137 114 F HN 0.092 nan 8.300 nan 0.000 0.463 115 K N 2.533 122.853 120.400 -0.133 0.000 2.376 115 K HA 0.584 4.904 4.320 0.000 0.000 0.257 115 K C -1.401 175.107 176.600 -0.154 0.000 0.939 115 K CA -0.880 55.319 56.287 -0.147 0.000 0.809 115 K CB 2.893 35.312 32.500 -0.136 0.000 1.121 115 K HN 0.429 nan 8.250 nan 0.000 0.425 116 V N 2.996 122.848 119.914 -0.102 0.000 2.531 116 V HA 0.513 4.634 4.120 0.000 0.000 0.301 116 V C -1.356 174.754 176.094 0.026 0.000 1.034 116 V CA -0.571 61.723 62.300 -0.009 0.000 0.865 116 V CB 1.771 33.654 31.823 0.099 0.000 0.995 116 V HN 0.465 nan 8.190 nan 0.000 0.424 117 V N 6.600 126.557 119.914 0.071 0.000 2.350 117 V HA 0.711 4.832 4.120 0.000 0.000 0.285 117 V C 0.820 177.000 176.094 0.144 0.000 1.014 117 V CA 0.148 62.507 62.300 0.099 0.000 0.831 117 V CB 1.275 33.155 31.823 0.094 0.000 1.000 117 V HN 1.096 nan 8.190 nan 0.000 0.433 118 G N 3.216 112.098 108.800 0.137 0.000 2.335 118 G HA2 0.662 4.622 3.960 0.000 0.000 0.314 118 G HA3 0.662 4.622 3.960 0.000 0.000 0.314 118 G C -0.156 174.882 174.900 0.230 0.000 1.129 118 G CA -0.260 44.952 45.100 0.186 0.000 0.912 118 G HN 0.721 nan 8.290 nan 0.000 0.443 119 T N -0.976 113.714 114.554 0.227 0.000 2.909 119 T HA 0.628 4.978 4.350 0.000 0.000 0.299 119 T C 0.816 175.530 174.700 0.024 0.000 1.073 119 T CA 0.078 62.268 62.100 0.149 0.000 0.999 119 T CB 1.810 70.739 68.868 0.102 0.000 1.098 119 T HN 1.980 nan 8.240 nan 0.000 0.477 120 G N 0.652 109.482 108.800 0.050 0.000 2.143 120 G HA2 -0.211 3.750 3.960 0.000 0.000 0.249 120 G HA3 -0.211 3.750 3.960 0.000 0.000 0.249 120 G C -0.182 174.661 174.900 -0.095 0.000 0.981 120 G CA -0.392 44.684 45.100 -0.041 0.000 0.665 120 G HN 0.759 nan 8.290 nan 0.000 0.528 121 F N 1.807 121.778 119.950 0.036 0.000 2.472 121 F HA 0.437 4.965 4.527 0.000 0.000 0.364 121 F C -1.013 174.874 175.800 0.146 0.000 1.090 121 F CA -1.843 56.182 58.000 0.042 0.000 1.188 121 F CB 0.761 39.718 39.000 -0.071 0.000 1.105 121 F HN -0.081 nan 8.300 nan 0.000 0.536 122 P HA 0.017 nan 4.420 nan 0.000 0.271 122 P C 0.509 177.991 177.300 0.303 0.000 1.244 122 P CA -0.140 63.090 63.100 0.217 0.000 0.793 122 P CB 0.738 32.528 31.700 0.150 0.000 0.984 123 E N 0.904 121.210 120.200 0.177 0.000 2.107 123 E HA -0.146 4.205 4.350 0.000 0.000 0.191 123 E C 0.842 177.539 176.600 0.162 0.000 0.982 123 E CA 1.515 57.982 56.400 0.112 0.000 0.809 123 E CB -0.598 29.109 29.700 0.012 0.000 0.756 123 E HN 0.641 nan 8.360 nan 0.000 0.459 124 D N 0.711 121.188 120.400 0.128 0.000 2.324 124 D HA -0.048 4.592 4.640 0.000 0.000 0.235 124 D C 0.486 176.847 176.300 0.101 0.000 1.095 124 D CA -0.043 54.017 54.000 0.099 0.000 0.871 124 D CB -0.065 40.774 40.800 0.065 0.000 0.906 124 D HN -0.094 nan 8.370 nan 0.000 0.522 125 S N -0.984 114.807 115.700 0.151 0.000 2.589 125 S HA 0.062 4.532 4.470 0.000 0.000 0.265 125 S C 1.178 175.720 174.600 -0.097 0.000 1.342 125 S CA -0.780 57.443 58.200 0.039 0.000 1.005 125 S CB 1.751 64.991 63.200 0.066 0.000 0.909 125 S HN 0.003 nan 8.310 nan 0.000 0.555 126 V N 1.749 121.475 119.914 -0.314 0.000 2.871 126 V HA -0.054 4.066 4.120 0.000 0.000 0.256 126 V C 1.878 177.713 176.094 -0.432 0.000 1.082 126 V CA 1.470 63.551 62.300 -0.365 0.000 1.105 126 V CB -1.047 30.511 31.823 -0.441 0.000 0.713 126 V HN 0.833 nan 8.190 nan 0.000 0.473 127 I N -3.014 117.182 120.570 -0.624 0.000 2.614 127 I HA -0.120 4.050 4.170 0.000 0.000 0.258 127 I C 1.701 177.496 176.117 -0.537 0.000 1.189 127 I CA 1.837 62.740 61.300 -0.661 0.000 1.462 127 I CB -0.657 36.789 38.000 -0.924 0.000 1.092 127 I HN 0.208 nan 8.210 nan 0.000 0.442 128 F N 1.350 121.213 119.950 -0.144 0.000 2.660 128 F HA 0.342 4.869 4.527 0.000 0.000 0.302 128 F C 2.316 178.070 175.800 -0.078 0.000 1.103 128 F CA 0.454 58.402 58.000 -0.086 0.000 1.340 128 F CB -0.062 38.901 39.000 -0.061 0.000 1.048 128 F HN 0.147 nan 8.300 nan 0.000 0.551 129 T N -1.548 113.012 114.554 0.009 0.000 3.000 129 T HA 0.244 4.595 4.350 0.000 0.000 0.248 129 T C 1.379 176.066 174.700 -0.021 0.000 1.034 129 T CA 0.998 63.093 62.100 -0.007 0.000 1.060 129 T CB -0.477 68.363 68.868 -0.047 0.000 0.983 129 T HN 0.224 nan 8.240 nan 0.000 0.482 130 D N -0.772 119.604 120.400 -0.040 0.000 3.079 130 D HA -0.091 4.549 4.640 0.000 0.000 0.214 130 D C 1.319 177.592 176.300 -0.045 0.000 1.145 130 D CA 2.224 56.211 54.000 -0.023 0.000 0.958 130 D CB -2.572 38.232 40.800 0.006 0.000 1.117 130 D HN 1.056 nan 8.370 nan 0.000 0.416 131 K N -0.359 119.997 120.400 -0.074 0.000 2.486 131 K HA 0.579 4.899 4.320 0.000 0.000 0.194 131 K C 1.139 177.669 176.600 -0.117 0.000 1.033 131 K CA 0.804 57.044 56.287 -0.079 0.000 1.004 131 K CB -0.312 32.148 32.500 -0.066 0.000 0.798 131 K HN 0.941 nan 8.250 nan 0.000 0.495 132 I N 1.747 122.216 120.570 -0.169 0.000 2.517 132 I HA 0.098 4.268 4.170 0.000 0.000 0.285 132 I C 1.380 177.206 176.117 -0.484 0.000 1.106 132 I CA -0.072 61.074 61.300 -0.258 0.000 1.402 132 I CB 1.002 38.815 38.000 -0.312 0.000 1.399 132 I HN 0.411 nan 8.210 nan 0.000 0.535 133 I N 4.116 124.442 120.570 -0.407 0.000 3.939 133 I HA 0.288 4.458 4.170 0.000 0.000 0.313 133 I C 0.618 176.466 176.117 -0.448 0.000 1.274 133 I CA -0.122 60.931 61.300 -0.412 0.000 1.301 133 I CB 0.148 38.059 38.000 -0.148 0.000 1.105 133 I HN 0.620 nan 8.210 nan 0.000 0.427 134 R N 0.893 121.222 120.500 -0.285 0.000 2.728 134 R HA 0.544 4.884 4.340 0.000 0.000 0.274 134 R C -1.416 175.061 176.300 0.294 0.000 1.032 134 R CA -0.535 55.595 56.100 0.049 0.000 0.866 134 R CB 0.677 31.046 30.300 0.116 0.000 1.263 134 R HN 0.078 nan 8.270 nan 0.000 0.475 135 S N 1.004 116.955 115.700 0.420 0.000 2.565 135 S HA 0.532 5.002 4.470 0.000 0.000 0.290 135 S C -0.499 174.192 174.600 0.151 0.000 1.150 135 S CA -1.085 57.301 58.200 0.309 0.000 1.058 135 S CB 1.170 64.558 63.200 0.313 0.000 1.032 135 S HN 0.571 nan 8.310 nan 0.000 0.510 136 N N 0.520 119.252 118.700 0.053 0.000 2.502 136 N HA 0.592 5.332 4.740 0.000 0.000 0.280 136 N C -0.017 175.464 175.510 -0.049 0.000 1.223 136 N CA -0.611 52.463 53.050 0.040 0.000 0.966 136 N CB 1.046 39.579 38.487 0.077 0.000 1.203 136 N HN 0.870 nan 8.380 nan 0.000 0.565 137 A N 0.000 122.789 122.820 -0.052 0.000 2.448 137 A HA 0.451 4.772 4.320 0.000 0.000 0.239 137 A C 0.411 177.871 177.584 -0.207 0.000 1.080 137 A CA 0.144 52.068 52.037 -0.188 0.000 0.779 137 A CB -0.243 18.704 19.000 -0.089 0.000 1.026 137 A HN 0.717 nan 8.150 nan 0.000 0.499 138 T N -2.224 112.121 114.554 -0.348 0.000 2.896 138 T HA 0.623 4.973 4.350 0.000 0.000 0.297 138 T C -0.977 173.617 174.700 -0.176 0.000 1.108 138 T CA -0.696 61.252 62.100 -0.254 0.000 1.004 138 T CB 1.406 70.033 68.868 -0.402 0.000 1.159 138 T HN 0.786 nan 8.240 nan 0.000 0.499 139 V N 1.423 121.324 119.914 -0.022 0.000 2.409 139 V HA 0.449 4.569 4.120 0.000 0.000 0.290 139 V C -0.005 176.133 176.094 0.074 0.000 1.017 139 V CA -0.759 61.590 62.300 0.081 0.000 0.841 139 V CB 1.163 33.114 31.823 0.212 0.000 1.003 139 V HN 1.042 nan 8.190 nan 0.000 0.426 140 E N 3.161 123.353 120.200 -0.012 0.000 2.289 140 E HA 0.268 4.618 4.350 0.000 0.000 0.278 140 E C -0.602 176.106 176.600 0.180 0.000 1.032 140 E CA -0.543 55.915 56.400 0.097 0.000 0.854 140 E CB 0.736 30.404 29.700 -0.054 0.000 1.046 140 E HN 0.817 nan 8.360 nan 0.000 0.409 141 H N 4.758 123.927 119.070 0.166 0.000 2.652 141 H HA 0.355 4.912 4.556 0.000 0.000 0.298 141 H C -1.150 174.194 175.328 0.027 0.000 1.076 141 H CA -0.522 55.586 56.048 0.100 0.000 1.360 141 H CB 0.379 30.263 29.762 0.204 0.000 1.421 141 H HN 0.355 nan 8.280 nan 0.000 0.464 142 L N 6.904 127.894 121.223 -0.388 0.000 2.329 142 L HA 0.373 4.713 4.340 0.000 0.000 0.279 142 L C -0.498 176.190 176.870 -0.303 0.000 1.014 142 L CA -0.798 53.911 54.840 -0.218 0.000 0.814 142 L CB 1.364 43.354 42.059 -0.116 0.000 1.257 142 L HN 0.804 nan 8.230 nan 0.000 0.424 143 H N 2.380 121.332 119.070 -0.196 0.000 2.996 143 H HA 0.503 5.059 4.556 0.000 0.000 0.368 143 H C -3.208 172.086 175.328 -0.057 0.000 1.185 143 H CA -2.392 53.558 56.048 -0.163 0.000 1.160 143 H CB 2.273 31.957 29.762 -0.129 0.000 1.820 143 H HN 0.227 nan 8.280 nan 0.000 0.547 144 P HA 0.128 nan 4.420 nan 0.000 0.275 144 P C 0.730 177.948 177.300 -0.136 0.000 1.227 144 P CA -0.022 62.960 63.100 -0.197 0.000 0.781 144 P CB 1.094 32.617 31.700 -0.293 0.000 0.906 145 M N 1.964 121.493 119.600 -0.117 0.000 2.556 145 M HA 0.328 4.808 4.480 0.000 0.000 0.264 145 M C 1.228 177.531 176.300 0.006 0.000 1.163 145 M CA 1.980 57.264 55.300 -0.026 0.000 1.186 145 M CB -1.126 31.466 32.600 -0.014 0.000 1.321 145 M HN 0.502 nan 8.290 nan 0.000 0.485 146 G N -0.194 108.601 108.800 -0.008 0.000 3.291 146 G HA2 0.448 4.408 3.960 0.000 0.000 0.173 146 G HA3 0.448 4.408 3.960 0.000 0.000 0.173 146 G C -0.082 174.783 174.900 -0.058 0.000 1.099 146 G CA 0.817 45.910 45.100 -0.012 0.000 0.794 146 G HN 0.444 nan 8.290 nan 0.000 0.651 147 D N -1.050 119.332 120.400 -0.029 0.000 2.327 147 D HA 0.104 4.744 4.640 0.000 0.000 0.205 147 D C 1.562 177.903 176.300 0.069 0.000 0.989 147 D CA 1.224 55.192 54.000 -0.053 0.000 0.873 147 D CB -0.655 40.125 40.800 -0.034 0.000 0.955 147 D HN 0.448 nan 8.370 nan 0.000 0.515 148 N N 0.199 118.977 118.700 0.129 0.000 2.250 148 N HA 0.299 5.039 4.740 0.000 0.000 0.190 148 N C 0.353 176.043 175.510 0.300 0.000 1.116 148 N CA 0.100 53.278 53.050 0.213 0.000 0.881 148 N CB 0.571 39.157 38.487 0.165 0.000 1.006 148 N HN 0.045 nan 8.380 nan 0.000 0.491 149 V N 0.953 121.010 119.914 0.240 0.000 2.555 149 V HA 0.664 4.785 4.120 0.000 0.000 0.302 149 V C -0.952 175.272 176.094 0.216 0.000 1.038 149 V CA -0.894 61.547 62.300 0.236 0.000 0.887 149 V CB 1.583 33.486 31.823 0.134 0.000 0.991 149 V HN 0.427 nan 8.190 nan 0.000 0.434 150 L N 5.273 126.659 121.223 0.271 0.000 2.341 150 L HA 0.700 5.040 4.340 0.000 0.000 0.278 150 L C -0.470 176.457 176.870 0.095 0.000 1.005 150 L CA -0.069 54.877 54.840 0.176 0.000 0.818 150 L CB 1.978 44.194 42.059 0.261 0.000 1.259 150 L HN 0.469 nan 8.230 nan 0.000 0.418 151 V N 3.909 123.762 119.914 -0.102 0.000 2.435 151 V HA 0.837 4.958 4.120 0.000 0.000 0.290 151 V C 0.483 176.608 176.094 0.053 0.000 1.030 151 V CA -0.383 61.877 62.300 -0.066 0.000 0.881 151 V CB 1.358 33.047 31.823 -0.222 0.000 0.983 151 V HN 0.884 nan 8.190 nan 0.000 0.445 152 G N 1.995 110.888 108.800 0.156 0.000 2.482 152 G HA2 0.637 4.597 3.960 0.000 0.000 0.317 152 G HA3 0.637 4.597 3.960 0.000 0.000 0.317 152 G C -0.975 174.053 174.900 0.213 0.000 1.241 152 G CA -0.531 44.700 45.100 0.218 0.000 0.967 152 G HN 0.760 nan 8.290 nan 0.000 0.482 153 S N 0.316 116.170 115.700 0.257 0.000 2.572 153 S HA 0.820 5.291 4.470 0.000 0.000 0.274 153 S C -1.234 173.507 174.600 0.236 0.000 1.150 153 S CA -0.808 57.483 58.200 0.151 0.000 0.944 153 S CB 0.573 63.842 63.200 0.114 0.000 1.071 153 S HN 1.417 nan 8.310 nan 0.000 0.479 154 F N 1.712 121.648 119.950 -0.023 0.000 2.703 154 F HA 0.880 5.407 4.527 0.000 0.000 0.308 154 F C -0.737 174.937 175.800 -0.210 0.000 1.126 154 F CA -0.992 56.952 58.000 -0.094 0.000 0.959 154 F CB 0.718 39.658 39.000 -0.101 0.000 1.297 154 F HN 0.697 nan 8.300 nan 0.000 0.441 155 A N 2.724 125.488 122.820 -0.093 0.000 2.306 155 A HA 0.935 5.255 4.320 0.000 0.000 0.330 155 A C -0.810 176.597 177.584 -0.295 0.000 1.146 155 A CA -0.947 50.910 52.037 -0.301 0.000 0.827 155 A CB 1.452 20.311 19.000 -0.235 0.000 1.178 155 A HN 0.996 nan 8.150 nan 0.000 0.490 156 R N -0.005 120.092 120.500 -0.672 0.000 2.584 156 R HA 0.547 4.887 4.340 0.000 0.000 0.276 156 R C -1.032 174.858 176.300 -0.685 0.000 1.046 156 R CA -0.064 55.609 56.100 -0.711 0.000 0.906 156 R CB 1.962 31.682 30.300 -0.966 0.000 1.215 156 R HN 0.935 nan 8.270 nan 0.000 0.449 157 T N 0.007 114.336 114.554 -0.375 0.000 2.918 157 T HA 0.604 4.954 4.350 0.000 0.000 0.286 157 T C -0.484 174.130 174.700 -0.143 0.000 1.026 157 T CA -0.589 61.427 62.100 -0.140 0.000 1.031 157 T CB 1.029 69.906 68.868 0.016 0.000 1.046 157 T HN 0.246 nan 8.240 nan 0.000 0.479 158 F N 0.776 120.935 119.950 0.347 0.000 2.443 158 F HA 0.565 5.092 4.527 0.000 0.000 0.335 158 F C 0.868 176.822 175.800 0.257 0.000 1.104 158 F CA -0.896 57.288 58.000 0.307 0.000 1.013 158 F CB 2.017 41.228 39.000 0.350 0.000 1.136 158 F HN 0.538 nan 8.300 nan 0.000 0.470 159 S N 3.541 119.414 115.700 0.288 0.000 2.537 159 S HA 0.626 5.096 4.470 0.000 0.000 0.275 159 S C -0.382 174.214 174.600 -0.006 0.000 1.272 159 S CA -0.685 57.531 58.200 0.026 0.000 1.050 159 S CB 0.581 63.763 63.200 -0.030 0.000 0.961 159 S HN 0.363 nan 8.310 nan 0.000 0.496 160 L N 2.225 123.397 121.223 -0.084 0.000 2.331 160 L HA 0.582 4.923 4.340 0.000 0.000 0.275 160 L C 1.872 178.690 176.870 -0.086 0.000 1.022 160 L CA -1.110 53.691 54.840 -0.065 0.000 0.812 160 L CB 0.630 42.670 42.059 -0.032 0.000 1.257 160 L HN 0.746 nan 8.230 nan 0.000 0.435 161 R N 1.117 121.574 120.500 -0.071 0.000 2.276 161 R HA -0.182 4.158 4.340 0.000 0.000 0.243 161 R C 1.126 177.397 176.300 -0.049 0.000 1.161 161 R CA 2.352 58.419 56.100 -0.056 0.000 1.007 161 R CB -1.611 28.662 30.300 -0.044 0.000 0.867 161 R HN 0.876 nan 8.270 nan 0.000 0.472 162 D N -2.194 118.175 120.400 -0.052 0.000 2.277 162 D HA 0.218 4.858 4.640 0.000 0.000 0.208 162 D C 1.471 177.737 176.300 -0.057 0.000 0.962 162 D CA 1.472 55.447 54.000 -0.041 0.000 0.865 162 D CB 0.402 41.185 40.800 -0.027 0.000 0.939 162 D HN 0.603 nan 8.370 nan 0.000 0.510 163 G N -0.367 108.373 108.800 -0.100 0.000 2.195 163 G HA2 -0.169 3.792 3.960 0.000 0.000 0.224 163 G HA3 -0.169 3.792 3.960 0.000 0.000 0.224 163 G C 0.767 175.525 174.900 -0.236 0.000 0.990 163 G CA -0.127 44.888 45.100 -0.143 0.000 0.639 163 G HN 0.615 nan 8.290 nan 0.000 0.514 164 G N -0.926 107.772 108.800 -0.170 0.000 2.553 164 G HA2 0.551 4.511 3.960 0.000 0.000 0.278 164 G HA3 0.551 4.511 3.960 0.000 0.000 0.278 164 G C -0.624 174.102 174.900 -0.290 0.000 1.349 164 G CA -0.543 44.480 45.100 -0.127 0.000 1.037 164 G HN 0.424 nan 8.290 nan 0.000 0.508 165 Y N -2.075 118.305 120.300 0.133 0.000 2.477 165 Y HA 0.397 4.948 4.550 0.000 0.000 0.347 165 Y C -1.183 174.893 175.900 0.294 0.000 0.981 165 Y CA -0.716 57.494 58.100 0.182 0.000 1.033 165 Y CB 2.570 41.102 38.460 0.120 0.000 1.245 165 Y HN 0.498 nan 8.280 nan 0.000 0.455 166 Y N 3.381 123.921 120.300 0.400 0.000 2.356 166 Y HA 0.532 5.083 4.550 0.000 0.000 0.334 166 Y C -0.302 175.889 175.900 0.485 0.000 0.958 166 Y CA -1.173 57.177 58.100 0.417 0.000 1.196 166 Y CB 0.945 39.659 38.460 0.423 0.000 1.137 166 Y HN 0.542 nan 8.280 nan 0.000 0.485 167 S N 6.554 122.279 115.700 0.043 0.000 2.621 167 S HA 0.907 5.377 4.470 0.000 0.000 0.302 167 S C -0.978 173.543 174.600 -0.132 0.000 1.093 167 S CA -0.481 57.687 58.200 -0.053 0.000 1.017 167 S CB 1.546 64.702 63.200 -0.073 0.000 1.077 167 S HN 0.684 nan 8.310 nan 0.000 0.517 168 F N -0.512 119.162 119.950 -0.460 0.000 2.686 168 F HA 0.786 5.313 4.527 0.000 0.000 0.311 168 F C -1.229 174.291 175.800 -0.466 0.000 1.128 168 F CA -1.426 56.206 58.000 -0.612 0.000 0.946 168 F CB 1.272 39.493 39.000 -1.297 0.000 1.336 168 F HN 0.614 nan 8.300 nan 0.000 0.457 169 V N 0.245 119.940 119.914 -0.365 0.000 2.604 169 V HA 0.901 5.021 4.120 0.000 0.000 0.305 169 V C -1.322 174.553 176.094 -0.365 0.000 1.043 169 V CA -0.952 61.103 62.300 -0.409 0.000 0.888 169 V CB 1.180 32.847 31.823 -0.259 0.000 0.995 169 V HN 0.871 nan 8.190 nan 0.000 0.429 170 V N 3.148 122.713 119.914 -0.581 0.000 2.540 170 V HA 0.600 4.721 4.120 0.000 0.000 0.302 170 V C -0.985 174.891 176.094 -0.364 0.000 1.035 170 V CA -0.287 61.701 62.300 -0.520 0.000 0.873 170 V CB 1.740 32.977 31.823 -0.976 0.000 0.992 170 V HN 0.994 nan 8.190 nan 0.000 0.428 171 D N 2.435 122.751 120.400 -0.140 0.000 2.492 171 D HA 0.556 5.196 4.640 0.000 0.000 0.248 171 D C -0.673 175.662 176.300 0.058 0.000 1.101 171 D CA -0.076 53.907 54.000 -0.029 0.000 0.840 171 D CB 2.186 42.985 40.800 -0.001 0.000 1.209 171 D HN 0.509 nan 8.370 nan 0.000 0.524 172 S N 0.608 116.378 115.700 0.116 0.000 2.503 172 S HA 0.695 5.166 4.470 0.000 0.000 0.301 172 S C 0.028 174.735 174.600 0.178 0.000 1.087 172 S CA -0.630 57.681 58.200 0.185 0.000 1.042 172 S CB 1.389 64.756 63.200 0.279 0.000 1.043 172 S HN 0.618 nan 8.310 nan 0.000 0.489 173 H N 2.219 121.396 119.070 0.179 0.000 2.762 173 H HA 0.648 5.204 4.556 0.000 0.000 0.310 173 H C -0.254 175.192 175.328 0.197 0.000 1.004 173 H CA -1.083 55.065 56.048 0.166 0.000 1.267 173 H CB 0.550 30.390 29.762 0.130 0.000 1.437 173 H HN 0.700 nan 8.280 nan 0.000 0.498 174 M N 1.493 121.238 119.600 0.241 0.000 2.080 174 M HA 0.466 4.946 4.480 0.000 0.000 0.350 174 M C -0.126 176.313 176.300 0.231 0.000 1.143 174 M CA -0.762 54.684 55.300 0.244 0.000 1.064 174 M CB -0.567 32.225 32.600 0.319 0.000 1.429 174 M HN 0.885 nan 8.290 nan 0.000 0.418 175 H N 3.470 122.633 119.070 0.155 0.000 2.723 175 H HA 0.602 5.158 4.556 0.000 0.000 0.294 175 H C -1.568 173.832 175.328 0.120 0.000 1.079 175 H CA -0.477 55.678 56.048 0.179 0.000 1.411 175 H CB 0.266 30.107 29.762 0.131 0.000 1.439 175 H HN 0.700 nan 8.280 nan 0.000 0.474 176 F N 2.305 122.314 119.950 0.098 0.000 2.371 176 F HA 0.292 4.819 4.527 0.000 0.000 0.329 176 F C 1.681 177.537 175.800 0.093 0.000 1.107 176 F CA -0.439 57.614 58.000 0.088 0.000 1.137 176 F CB 1.751 40.709 39.000 -0.070 0.000 1.214 176 F HN 0.689 nan 8.300 nan 0.000 0.536 177 K N 2.492 123.046 120.400 0.256 0.000 1.977 177 K HA -0.059 4.261 4.320 0.000 0.000 0.231 177 K C 0.291 176.975 176.600 0.141 0.000 1.040 177 K CA 2.058 58.446 56.287 0.169 0.000 1.029 177 K CB -0.763 31.827 32.500 0.151 0.000 0.737 177 K HN 0.994 nan 8.250 nan 0.000 0.446 178 S N -1.724 114.052 115.700 0.127 0.000 3.027 178 S HA 0.331 4.801 4.470 0.000 0.000 0.857 178 S C 0.231 174.917 174.600 0.144 0.000 0.980 178 S CA 0.523 58.794 58.200 0.119 0.000 1.337 178 S CB -2.218 61.040 63.200 0.098 0.000 0.952 178 S HN 1.854 nan 8.310 nan 0.000 0.241 179 A N 1.735 124.623 122.820 0.114 0.000 1.638 179 A HA 0.176 4.496 4.320 0.000 0.000 0.352 179 A C 0.453 178.106 177.584 0.115 0.000 0.754 179 A CA 0.656 52.765 52.037 0.119 0.000 0.472 179 A CB -1.282 17.799 19.000 0.137 0.000 2.090 179 A HN 2.196 nan 8.150 nan 0.000 0.281 180 I N 3.010 123.616 120.570 0.060 0.000 3.437 180 I HA 0.098 4.268 4.170 0.000 0.000 0.274 180 I C 2.079 178.131 176.117 -0.109 0.000 1.215 180 I CA 0.224 61.531 61.300 0.011 0.000 1.215 180 I CB -0.535 37.452 38.000 -0.021 0.000 1.441 180 I HN 0.845 nan 8.210 nan 0.000 0.677 181 H N 1.609 120.423 119.070 -0.427 0.000 2.265 181 H HA -0.078 4.478 4.556 0.000 0.000 0.293 181 H C -1.659 173.272 175.328 -0.662 0.000 1.089 181 H CA 1.416 57.076 56.048 -0.646 0.000 1.244 181 H CB -1.926 27.452 29.762 -0.639 0.000 1.355 181 H HN 0.430 nan 8.280 nan 0.000 0.485 182 P HA 0.069 nan 4.420 nan 0.000 0.271 182 P C 0.634 177.763 177.300 -0.285 0.000 1.233 182 P CA 1.052 63.834 63.100 -0.529 0.000 0.789 182 P CB 0.367 31.765 31.700 -0.504 0.000 0.951 183 S N 0.624 116.185 115.700 -0.233 0.000 2.571 183 S HA -0.069 4.401 4.470 0.000 0.000 0.245 183 S C 1.458 175.957 174.600 -0.168 0.000 0.976 183 S CA 0.951 59.041 58.200 -0.183 0.000 0.954 183 S CB -1.472 61.643 63.200 -0.141 0.000 0.756 183 S HN 0.585 nan 8.310 nan 0.000 0.535 184 I N 0.622 121.090 120.570 -0.170 0.000 3.113 184 I HA 0.549 4.719 4.170 0.000 0.000 0.318 184 I C 0.832 176.925 176.117 -0.039 0.000 1.158 184 I CA 0.609 61.832 61.300 -0.128 0.000 2.393 184 I CB -2.275 35.674 38.000 -0.084 0.000 1.678 184 I HN 1.856 nan 8.210 nan 0.000 1.132 185 L N 1.786 122.964 121.223 -0.076 0.000 1.165 185 L HA 0.551 4.892 4.340 0.000 0.000 0.605 185 L C 0.519 177.297 176.870 -0.153 0.000 1.011 185 L CA 0.838 55.635 54.840 -0.072 0.000 1.277 185 L CB -2.149 39.886 42.059 -0.039 0.000 2.156 185 L HN 2.929 nan 8.230 nan 0.000 1.078 186 Q N -0.540 119.184 119.800 -0.127 0.000 1.692 186 Q HA 0.246 4.586 4.340 0.000 0.000 0.332 186 Q C 1.819 177.785 176.000 -0.056 0.000 0.767 186 Q CA 3.375 59.125 55.803 -0.087 0.000 0.934 186 Q CB -2.114 26.567 28.738 -0.094 0.000 2.756 186 Q HN 3.240 nan 8.270 nan 0.000 0.655 187 N N 1.120 119.798 118.700 -0.037 0.000 2.434 187 N HA 0.645 5.386 4.740 0.000 0.000 0.272 187 N C 0.845 176.383 175.510 0.047 0.000 1.040 187 N CA 0.669 53.718 53.050 -0.002 0.000 0.956 187 N CB 1.544 40.028 38.487 -0.005 0.000 1.108 187 N HN 2.171 nan 8.380 nan 0.000 0.481 188 G N -0.315 108.500 108.800 0.026 0.000 0.000 188 G HA2 0.647 4.607 3.960 0.000 0.000 0.000 188 G HA3 0.647 4.607 3.960 0.000 0.000 0.000 188 G C 0.205 175.100 174.900 -0.008 0.000 0.000 188 G CA 0.781 45.883 45.100 0.002 0.000 0.000 188 G HN 1.698 nan 8.290 nan 0.000 0.000 189 G N 0.114 108.893 108.800 -0.036 0.000 2.352 189 G HA2 0.556 4.516 3.960 0.000 0.000 0.283 189 G HA3 0.556 4.516 3.960 0.000 0.000 0.283 189 G C -3.014 171.792 174.900 -0.157 0.000 1.308 189 G CA -0.026 45.035 45.100 -0.066 0.000 0.892 189 G HN 0.398 nan 8.290 nan 0.000 0.504 190 P HA 0.623 nan 4.420 nan 0.000 0.276 190 P C -0.742 176.128 177.300 -0.717 0.000 1.252 190 P CA -0.329 62.423 63.100 -0.581 0.000 0.802 190 P CB 1.279 32.409 31.700 -0.949 0.000 1.035 191 M N 1.357 120.516 119.600 -0.735 0.000 2.336 191 M HA 0.470 4.950 4.480 0.000 0.000 0.342 191 M C -1.430 174.300 176.300 -0.949 0.000 1.128 191 M CA -0.618 54.245 55.300 -0.728 0.000 1.016 191 M CB 0.453 32.813 32.600 -0.400 0.000 1.665 191 M HN 0.152 nan 8.290 nan 0.000 0.445 192 F N 3.101 122.676 119.950 -0.626 0.000 2.436 192 F HA 0.746 5.273 4.527 0.000 0.000 0.340 192 F C 0.129 175.413 175.800 -0.861 0.000 1.113 192 F CA -0.887 56.651 58.000 -0.770 0.000 1.022 192 F CB 1.526 39.864 39.000 -1.103 0.000 1.128 192 F HN 0.657 nan 8.300 nan 0.000 0.466 193 A N 4.277 126.911 122.820 -0.310 0.000 2.293 193 A HA 0.505 4.825 4.320 0.000 0.000 0.312 193 A C -1.204 176.360 177.584 -0.033 0.000 1.309 193 A CA -0.509 51.390 52.037 -0.230 0.000 0.839 193 A CB -0.033 18.800 19.000 -0.278 0.000 1.155 193 A HN 0.682 nan 8.150 nan 0.000 0.501 194 F N 3.558 123.553 119.950 0.074 0.000 2.467 194 F HA 0.549 5.076 4.527 0.000 0.000 0.362 194 F C 0.523 176.362 175.800 0.064 0.000 1.090 194 F CA 0.341 58.434 58.000 0.156 0.000 1.202 194 F CB 0.539 39.736 39.000 0.328 0.000 1.113 194 F HN 0.583 nan 8.300 nan 0.000 0.541 195 R N 5.517 125.566 120.500 -0.753 0.000 2.795 195 R HA 0.688 5.028 4.340 0.000 0.000 0.275 195 R C -1.213 174.659 176.300 -0.713 0.000 0.981 195 R CA -1.263 54.492 56.100 -0.575 0.000 0.917 195 R CB 2.721 32.799 30.300 -0.370 0.000 1.202 195 R HN 0.821 nan 8.270 nan 0.000 0.469 196 R N -0.828 119.488 120.500 -0.307 0.000 2.663 196 R HA 0.614 4.954 4.340 0.000 0.000 0.267 196 R C -1.312 175.035 176.300 0.079 0.000 1.038 196 R CA -0.986 55.041 56.100 -0.123 0.000 0.886 196 R CB 1.439 31.701 30.300 -0.064 0.000 1.249 196 R HN 0.391 nan 8.270 nan 0.000 0.463 197 V N -1.542 118.439 119.914 0.111 0.000 2.823 197 V HA 0.636 4.757 4.120 0.000 0.000 0.312 197 V C -0.717 175.474 176.094 0.162 0.000 1.072 197 V CA -0.909 61.483 62.300 0.154 0.000 0.937 197 V CB 2.143 34.068 31.823 0.171 0.000 1.013 197 V HN 0.793 nan 8.190 nan 0.000 0.430 198 E N 2.105 122.394 120.200 0.148 0.000 2.151 198 E HA 0.530 4.880 4.350 0.000 0.000 0.275 198 E C -0.968 175.656 176.600 0.040 0.000 0.936 198 E CA -0.250 56.217 56.400 0.111 0.000 0.777 198 E CB 2.370 32.142 29.700 0.119 0.000 1.108 198 E HN 0.879 nan 8.360 nan 0.000 0.401 199 E N 2.036 122.232 120.200 -0.008 0.000 2.183 199 E HA 0.431 4.781 4.350 0.000 0.000 0.271 199 E C -0.867 175.550 176.600 -0.305 0.000 0.919 199 E CA -0.730 55.504 56.400 -0.278 0.000 0.781 199 E CB 1.342 30.861 29.700 -0.302 0.000 1.140 199 E HN 0.099 nan 8.360 nan 0.000 0.402 200 L N 3.969 124.927 121.223 -0.441 0.000 2.470 200 L HA 0.317 4.657 4.340 0.000 0.000 0.253 200 L C -1.106 175.680 176.870 -0.140 0.000 1.163 200 L CA -0.520 54.203 54.840 -0.195 0.000 0.932 200 L CB 0.169 42.189 42.059 -0.065 0.000 1.213 200 L HN 0.467 nan 8.230 nan 0.000 0.485 201 H N 0.109 119.095 119.070 -0.140 0.000 2.495 201 H HA 0.847 5.403 4.556 0.000 0.000 0.348 201 H C -0.024 175.227 175.328 -0.128 0.000 1.113 201 H CA -0.826 55.086 56.048 -0.226 0.000 1.195 201 H CB 2.197 31.618 29.762 -0.569 0.000 1.521 201 H HN 0.515 nan 8.280 nan 0.000 0.509 202 S N -0.171 115.543 115.700 0.023 0.000 2.806 202 S HA 0.353 4.823 4.470 0.000 0.000 0.315 202 S C 1.235 175.786 174.600 -0.081 0.000 1.127 202 S CA -0.286 57.907 58.200 -0.012 0.000 0.918 202 S CB 0.483 63.678 63.200 -0.008 0.000 1.240 202 S HN 0.696 nan 8.310 nan 0.000 0.552 203 N N -0.069 118.580 118.700 -0.085 0.000 2.396 203 N HA 0.004 4.745 4.740 0.000 0.000 0.180 203 N C 1.693 177.109 175.510 -0.156 0.000 1.028 203 N CA 1.706 54.670 53.050 -0.143 0.000 0.893 203 N CB -1.015 37.404 38.487 -0.114 0.000 0.967 203 N HN 0.866 nan 8.380 nan 0.000 0.440 204 T N -3.795 110.697 114.554 -0.104 0.000 3.046 204 T HA 0.197 4.548 4.350 0.000 0.000 0.242 204 T C 0.297 174.952 174.700 -0.075 0.000 1.018 204 T CA 0.122 62.170 62.100 -0.086 0.000 1.131 204 T CB 0.174 69.009 68.868 -0.055 0.000 0.904 204 T HN 0.465 nan 8.240 nan 0.000 0.459 205 E N 0.908 121.073 120.200 -0.059 0.000 2.191 205 E HA 0.593 4.943 4.350 0.000 0.000 0.263 205 E C -1.777 174.815 176.600 -0.013 0.000 0.881 205 E CA -0.717 55.664 56.400 -0.032 0.000 0.757 205 E CB 1.992 31.685 29.700 -0.012 0.000 1.147 205 E HN 0.131 nan 8.360 nan 0.000 0.414 206 L N 1.719 122.938 121.223 -0.007 0.000 2.334 206 L HA 0.724 5.064 4.340 0.000 0.000 0.276 206 L C 0.245 177.215 176.870 0.168 0.000 1.014 206 L CA -0.373 54.504 54.840 0.062 0.000 0.815 206 L CB 2.078 44.026 42.059 -0.185 0.000 1.268 206 L HN 0.606 nan 8.230 nan 0.000 0.428 207 G N 2.644 111.631 108.800 0.310 0.000 2.731 207 G HA2 0.710 4.670 3.960 0.000 0.000 0.298 207 G HA3 0.710 4.670 3.960 0.000 0.000 0.298 207 G C -1.465 173.496 174.900 0.102 0.000 1.424 207 G CA -0.404 44.780 45.100 0.141 0.000 1.029 207 G HN 0.642 nan 8.290 nan 0.000 0.518 208 I N -0.916 119.716 120.570 0.103 0.000 2.730 208 I HA 0.844 5.014 4.170 0.000 0.000 0.298 208 I C -1.029 175.108 176.117 0.034 0.000 1.089 208 I CA -1.457 59.890 61.300 0.079 0.000 1.041 208 I CB 2.548 40.644 38.000 0.160 0.000 1.235 208 I HN 0.212 nan 8.210 nan 0.000 0.423 209 V N 3.495 123.425 119.914 0.027 0.000 2.409 209 V HA 0.454 4.574 4.120 0.000 0.000 0.291 209 V C -0.288 175.800 176.094 -0.011 0.000 1.020 209 V CA -0.340 61.945 62.300 -0.025 0.000 0.848 209 V CB 1.337 33.163 31.823 0.004 0.000 0.990 209 V HN 0.870 nan 8.190 nan 0.000 0.430 210 E N 3.491 123.636 120.200 -0.093 0.000 2.199 210 E HA 0.543 4.893 4.350 0.000 0.000 0.269 210 E C -1.853 174.611 176.600 -0.227 0.000 0.899 210 E CA -0.638 55.737 56.400 -0.042 0.000 0.772 210 E CB 1.643 31.373 29.700 0.050 0.000 1.155 210 E HN 0.614 nan 8.360 nan 0.000 0.408 211 Y N 1.997 122.317 120.300 0.035 0.000 2.341 211 Y HA 0.305 4.856 4.550 0.000 0.000 0.337 211 Y C -0.156 175.675 175.900 -0.115 0.000 1.014 211 Y CA -0.521 57.579 58.100 -0.000 0.000 1.111 211 Y CB 1.912 40.480 38.460 0.179 0.000 1.194 211 Y HN 0.378 nan 8.280 nan 0.000 0.462 212 Q N 3.857 123.550 119.800 -0.178 0.000 2.292 212 Q HA 0.434 4.774 4.340 0.000 0.000 0.270 212 Q C -1.591 174.184 176.000 -0.375 0.000 1.024 212 Q CA -0.798 54.899 55.803 -0.176 0.000 0.768 212 Q CB 2.349 31.048 28.738 -0.064 0.000 1.250 212 Q HN 0.667 nan 8.270 nan 0.000 0.447 213 H N 0.671 119.865 119.070 0.207 0.000 2.924 213 H HA 0.502 5.058 4.556 0.000 0.000 0.333 213 H C -0.943 174.450 175.328 0.109 0.000 0.979 213 H CA -0.516 55.645 56.048 0.188 0.000 1.326 213 H CB 1.679 31.597 29.762 0.259 0.000 1.600 213 H HN 0.746 nan 8.280 nan 0.000 0.520 214 A N 3.554 126.320 122.820 -0.090 0.000 2.279 214 A HA 0.755 5.076 4.320 0.000 0.000 0.303 214 A C -0.670 176.834 177.584 -0.134 0.000 1.108 214 A CA -0.391 51.391 52.037 -0.426 0.000 0.830 214 A CB 0.293 18.468 19.000 -1.375 0.000 1.106 214 A HN 0.585 nan 8.150 nan 0.000 0.493 215 F N -2.578 117.249 119.950 -0.205 0.000 2.693 215 F HA 0.719 5.246 4.527 0.000 0.000 0.309 215 F C 0.465 176.223 175.800 -0.071 0.000 1.129 215 F CA -0.441 57.489 58.000 -0.117 0.000 0.948 215 F CB 1.010 39.992 39.000 -0.030 0.000 1.315 215 F HN 0.645 nan 8.300 nan 0.000 0.447 216 K N -0.326 120.130 120.400 0.093 0.000 2.168 216 K HA 0.489 4.809 4.320 0.000 0.000 0.201 216 K C 0.574 177.414 176.600 0.401 0.000 1.049 216 K CA 1.536 57.877 56.287 0.089 0.000 0.974 216 K CB -0.334 32.159 32.500 -0.013 0.000 0.792 216 K HN 1.057 nan 8.250 nan 0.000 0.463 217 T N 0.415 115.201 114.554 0.386 0.000 2.932 217 T HA 0.538 4.889 4.350 0.000 0.000 0.318 217 T C -3.168 171.589 174.700 0.094 0.000 1.265 217 T CA -1.618 60.656 62.100 0.290 0.000 1.036 217 T CB 1.782 70.735 68.868 0.143 0.000 1.209 217 T HN 0.069 nan 8.240 nan 0.000 0.484 218 P HA 0.610 nan 4.420 nan 0.000 0.279 218 P C 0.958 178.176 177.300 -0.138 0.000 1.239 218 P CA 0.707 63.639 63.100 -0.280 0.000 0.789 218 P CB 0.128 31.566 31.700 -0.437 0.000 0.933 219 I N 0.000 120.501 120.570 -0.115 0.000 2.984 219 I HA 0.000 4.170 4.170 0.000 0.000 0.288 219 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 219 I CB 0.000 37.945 38.000 -0.091 0.000 1.214 219 I HN 0.000 nan 8.210 nan 0.000 0.494