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 3mn1_1_D DATA FIRST_RESID 7 DATA SEQUENCE SQDLMQRGKA IKLAVFDVDG VLTDGRLYFM EDGSEIKTFN TLDGQGIKML DATA SEQUENCE IASGVTTAII SGRKTAIVER RAKSLGIEHL FQGREDKLVV LDKLLAELQL DATA SEQUENCE GYEQVAYLGD DLPDLPVIRR VGLGMAVANA ASFVREHAHG ITRAQGGEGA DATA SEQUENCE AREFCELILS AQGNLEAAHS VYLEGH 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.603 174.600 0.004 0.000 1.055 7 S CA 0.000 58.208 58.200 0.013 0.000 1.107 7 S CB 0.000 63.207 63.200 0.012 0.000 0.593 8 Q N 0.696 120.497 119.800 0.001 0.000 2.230 8 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 8 Q C 1.166 177.159 176.000 -0.012 0.000 0.963 8 Q CA 1.639 57.439 55.803 -0.005 0.000 0.866 8 Q CB -0.145 28.590 28.738 -0.004 0.000 0.931 8 Q HN 0.645 nan 8.270 nan 0.000 0.452 9 D N 0.326 120.720 120.400 -0.011 0.000 2.149 9 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 9 D C 1.667 177.948 176.300 -0.031 0.000 0.972 9 D CA 0.750 54.735 54.000 -0.024 0.000 0.835 9 D CB 0.100 40.887 40.800 -0.021 0.000 0.966 9 D HN 0.129 nan 8.370 nan 0.000 0.476 10 L N -0.083 121.134 121.223 -0.011 0.000 2.093 10 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 10 L C 2.627 179.485 176.870 -0.021 0.000 1.085 10 L CA 0.795 55.632 54.840 -0.005 0.000 0.755 10 L CB -0.475 41.598 42.059 0.024 0.000 0.904 10 L HN 0.214 nan 8.230 nan 0.000 0.435 11 M N -0.246 119.343 119.600 -0.018 0.000 2.108 11 M HA -0.281 4.199 4.480 -0.000 0.000 0.261 11 M C 2.371 178.652 176.300 -0.031 0.000 1.066 11 M CA 1.867 57.153 55.300 -0.024 0.000 1.107 11 M CB -0.011 32.579 32.600 -0.016 0.000 1.356 11 M HN 0.177 nan 8.290 nan 0.000 0.406 12 Q N 0.557 120.338 119.800 -0.032 0.000 2.050 12 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 12 Q C 1.775 177.748 176.000 -0.046 0.000 0.980 12 Q CA 2.036 57.817 55.803 -0.036 0.000 0.840 12 Q CB -0.209 28.507 28.738 -0.036 0.000 0.898 12 Q HN 0.487 nan 8.270 nan 0.000 0.424 13 R N -1.032 119.432 120.500 -0.060 0.000 2.189 13 R HA 0.005 4.344 4.340 -0.000 0.000 0.223 13 R C 2.144 178.412 176.300 -0.053 0.000 1.092 13 R CA 0.928 56.985 56.100 -0.073 0.000 0.989 13 R CB -0.341 29.890 30.300 -0.115 0.000 0.876 13 R HN 0.418 nan 8.270 nan 0.000 0.457 14 G N 1.008 109.775 108.800 -0.054 0.000 2.511 14 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 14 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 14 G C 1.090 175.956 174.900 -0.056 0.000 1.133 14 G CA 0.096 45.156 45.100 -0.067 0.000 0.792 14 G HN 0.212 nan 8.290 nan 0.000 0.539 15 K N 0.634 121.009 120.400 -0.042 0.000 2.063 15 K HA -0.025 4.294 4.320 -0.000 0.000 0.208 15 K C 2.639 179.223 176.600 -0.028 0.000 1.048 15 K CA 1.242 57.509 56.287 -0.034 0.000 0.928 15 K CB -0.149 32.335 32.500 -0.027 0.000 0.713 15 K HN 0.267 nan 8.250 nan 0.000 0.442 16 A N 1.039 123.845 122.820 -0.024 0.000 2.208 16 A HA 0.053 4.373 4.320 -0.000 0.000 0.209 16 A C 0.590 178.168 177.584 -0.009 0.000 1.161 16 A CA 0.031 52.060 52.037 -0.014 0.000 0.782 16 A CB -0.107 18.888 19.000 -0.008 0.000 0.816 16 A HN 0.056 nan 8.150 nan 0.000 0.477 17 I N 0.790 121.348 120.570 -0.019 0.000 2.598 17 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 17 I C 0.741 176.855 176.117 -0.006 0.000 1.140 17 I CA 0.551 61.843 61.300 -0.014 0.000 1.420 17 I CB 0.445 38.416 38.000 -0.047 0.000 1.387 17 I HN 0.156 nan 8.210 nan 0.000 0.553 18 K N 4.950 125.357 120.400 0.012 0.000 2.412 18 K HA 0.279 4.599 4.320 -0.000 0.000 0.202 18 K C -0.278 176.346 176.600 0.040 0.000 1.102 18 K CA -0.064 56.236 56.287 0.021 0.000 1.027 18 K CB 0.850 33.363 32.500 0.021 0.000 0.931 18 K HN 0.446 nan 8.250 nan 0.000 0.557 19 L N 0.261 121.512 121.223 0.046 0.000 2.438 19 L HA 0.591 4.931 4.340 -0.000 0.000 0.270 19 L C -1.794 175.118 176.870 0.070 0.000 0.972 19 L CA -0.610 54.273 54.840 0.072 0.000 0.831 19 L CB 1.971 44.072 42.059 0.070 0.000 1.273 19 L HN -0.000 nan 8.230 nan 0.000 0.405 20 A N 4.864 127.734 122.820 0.083 0.000 2.318 20 A HA 0.835 5.155 4.320 -0.000 0.000 0.317 20 A C -1.306 176.257 177.584 -0.034 0.000 1.159 20 A CA -0.527 51.531 52.037 0.036 0.000 0.799 20 A CB 1.421 20.448 19.000 0.045 0.000 1.194 20 A HN 0.562 nan 8.150 nan 0.000 0.479 21 V N 2.256 122.042 119.914 -0.214 0.000 2.555 21 V HA 0.623 4.743 4.120 -0.000 0.000 0.302 21 V C -0.965 174.633 176.094 -0.827 0.000 1.038 21 V CA -0.374 61.773 62.300 -0.255 0.000 0.887 21 V CB 1.310 33.123 31.823 -0.017 0.000 0.991 21 V HN 0.744 nan 8.190 nan 0.000 0.434 22 F N 1.352 121.120 119.950 -0.303 0.000 2.532 22 F HA 0.523 5.050 4.527 -0.000 0.000 0.321 22 F C 0.241 175.859 175.800 -0.303 0.000 1.089 22 F CA -0.696 57.068 58.000 -0.393 0.000 0.926 22 F CB 1.582 40.476 39.000 -0.177 0.000 1.168 22 F HN 0.452 nan 8.300 nan 0.000 0.459 23 D N 0.724 121.049 120.400 -0.124 0.000 2.377 23 D HA 0.313 4.953 4.640 -0.000 0.000 0.245 23 D C 0.557 176.920 176.300 0.105 0.000 1.196 23 D CA -0.111 53.925 54.000 0.059 0.000 0.962 23 D CB 1.724 42.585 40.800 0.102 0.000 1.127 23 D HN 0.233 nan 8.370 nan 0.000 0.471 24 V N 0.538 120.522 119.914 0.117 0.000 2.543 24 V HA 0.030 4.150 4.120 -0.000 0.000 0.232 24 V C 0.367 176.524 176.094 0.105 0.000 1.087 24 V CA 0.611 62.989 62.300 0.131 0.000 1.113 24 V CB -0.321 31.591 31.823 0.149 0.000 0.779 24 V HN 0.557 nan 8.190 nan 0.000 0.495 25 D N 0.770 121.219 120.400 0.083 0.000 2.371 25 D HA 0.367 5.007 4.640 -0.000 0.000 0.256 25 D C 1.045 177.373 176.300 0.047 0.000 1.193 25 D CA 1.299 55.328 54.000 0.050 0.000 0.881 25 D CB 1.148 41.972 40.800 0.041 0.000 1.143 25 D HN 0.580 nan 8.370 nan 0.000 0.473 26 G N 1.327 110.147 108.800 0.033 0.000 2.195 26 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.246 26 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.246 26 G C 0.818 175.740 174.900 0.037 0.000 0.984 26 G CA 0.263 45.382 45.100 0.032 0.000 0.633 26 G HN 0.477 nan 8.290 nan 0.000 0.525 27 V N 0.076 120.020 119.914 0.050 0.000 2.950 27 V HA 0.338 4.458 4.120 -0.000 0.000 0.231 27 V C 2.315 178.450 176.094 0.067 0.000 1.205 27 V CA 1.245 63.576 62.300 0.052 0.000 1.239 27 V CB -0.075 31.778 31.823 0.051 0.000 1.050 27 V HN 0.215 nan 8.190 nan 0.000 0.498 28 L N 1.052 122.326 121.223 0.085 0.000 2.558 28 L HA 0.168 4.508 4.340 -0.000 0.000 0.225 28 L C 1.046 178.007 176.870 0.152 0.000 1.128 28 L CA 0.880 55.788 54.840 0.114 0.000 0.868 28 L CB -0.249 41.900 42.059 0.150 0.000 1.006 28 L HN 0.575 nan 8.230 nan 0.000 0.454 29 T N -5.203 109.389 114.554 0.065 0.000 2.887 29 T HA 0.218 4.568 4.350 -0.000 0.000 0.292 29 T C 0.318 175.019 174.700 0.002 0.000 1.087 29 T CA -0.518 61.570 62.100 -0.019 0.000 1.009 29 T CB 1.889 70.696 68.868 -0.101 0.000 1.203 29 T HN 0.085 nan 8.240 nan 0.000 0.518 30 D N -0.818 119.578 120.400 -0.005 0.000 2.363 30 D HA 0.223 4.863 4.640 -0.000 0.000 0.226 30 D C 1.617 177.916 176.300 -0.002 0.000 1.020 30 D CA 0.712 54.715 54.000 0.005 0.000 0.892 30 D CB -0.666 40.140 40.800 0.010 0.000 0.900 30 D HN 1.352 nan 8.370 nan 0.000 0.531 31 G N 0.028 108.823 108.800 -0.008 0.000 2.176 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.232 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.232 31 G C 0.209 175.087 174.900 -0.036 0.000 0.986 31 G CA -0.245 44.850 45.100 -0.010 0.000 0.643 31 G HN 0.434 nan 8.290 nan 0.000 0.522 32 R N -0.135 120.328 120.500 -0.062 0.000 2.390 32 R HA 0.602 4.942 4.340 -0.000 0.000 0.291 32 R C 0.138 176.345 176.300 -0.155 0.000 1.070 32 R CA -0.228 55.776 56.100 -0.161 0.000 1.014 32 R CB 0.640 30.761 30.300 -0.299 0.000 1.007 32 R HN 0.239 nan 8.270 nan 0.000 0.466 33 L N 4.565 125.674 121.223 -0.189 0.000 2.294 33 L HA 0.361 4.700 4.340 -0.000 0.000 0.283 33 L C -0.893 175.762 176.870 -0.358 0.000 1.015 33 L CA -0.669 54.039 54.840 -0.219 0.000 0.831 33 L CB 0.731 42.754 42.059 -0.061 0.000 1.217 33 L HN 0.517 nan 8.230 nan 0.000 0.420 34 Y N 3.097 123.142 120.300 -0.424 0.000 2.341 34 Y HA 0.435 4.985 4.550 -0.000 0.000 0.340 34 Y C -0.276 175.325 175.900 -0.498 0.000 0.997 34 Y CA -0.235 57.683 58.100 -0.303 0.000 1.149 34 Y CB 0.917 39.253 38.460 -0.206 0.000 1.171 34 Y HN 0.317 nan 8.280 nan 0.000 0.494 35 F N 3.275 123.283 119.950 0.097 0.000 2.520 35 F HA 0.545 5.071 4.527 -0.000 0.000 0.322 35 F C -0.025 175.808 175.800 0.056 0.000 1.103 35 F CA -1.027 57.010 58.000 0.061 0.000 0.926 35 F CB 1.369 40.386 39.000 0.027 0.000 1.154 35 F HN 0.300 nan 8.300 nan 0.000 0.453 36 M N 1.447 121.180 119.600 0.222 0.000 2.371 36 M HA 0.313 4.793 4.480 -0.000 0.000 0.301 36 M C 1.173 177.547 176.300 0.124 0.000 1.173 36 M CA -0.476 54.906 55.300 0.137 0.000 1.020 36 M CB 1.022 33.674 32.600 0.086 0.000 1.490 36 M HN 0.669 nan 8.290 nan 0.000 0.485 37 E N 1.022 121.270 120.200 0.079 0.000 2.085 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 37 E C 1.008 177.638 176.600 0.049 0.000 0.994 37 E CA 1.664 58.096 56.400 0.055 0.000 0.801 37 E CB -0.073 29.650 29.700 0.038 0.000 0.743 37 E HN 0.730 nan 8.360 nan 0.000 0.453 38 D N -1.022 119.409 120.400 0.052 0.000 2.378 38 D HA -0.032 4.608 4.640 -0.000 0.000 0.227 38 D C 1.225 177.561 176.300 0.060 0.000 1.012 38 D CA 0.918 54.945 54.000 0.045 0.000 0.905 38 D CB 0.135 40.958 40.800 0.038 0.000 0.895 38 D HN 0.280 nan 8.370 nan 0.000 0.532 39 G N -0.159 108.695 108.800 0.089 0.000 2.217 39 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 39 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 39 G C 0.445 175.456 174.900 0.185 0.000 0.990 39 G CA 0.391 45.563 45.100 0.120 0.000 0.627 39 G HN 0.849 nan 8.290 nan 0.000 0.522 40 S N -0.053 115.729 115.700 0.135 0.000 2.614 40 S HA 0.666 5.136 4.470 -0.000 0.000 0.265 40 S C -0.013 174.646 174.600 0.098 0.000 1.303 40 S CA -0.024 58.240 58.200 0.107 0.000 1.000 40 S CB 1.939 65.173 63.200 0.057 0.000 0.935 40 S HN 0.503 nan 8.310 nan 0.000 0.551 41 E N 0.064 120.272 120.200 0.013 0.000 2.222 41 E HA 0.610 4.959 4.350 -0.000 0.000 0.267 41 E C -0.858 175.677 176.600 -0.109 0.000 0.963 41 E CA -0.707 55.619 56.400 -0.124 0.000 0.837 41 E CB 1.571 31.149 29.700 -0.204 0.000 1.183 41 E HN 0.563 nan 8.360 nan 0.000 0.403 42 I N 1.354 121.833 120.570 -0.151 0.000 2.569 42 I HA 0.397 4.567 4.170 -0.000 0.000 0.296 42 I C -0.394 175.569 176.117 -0.257 0.000 1.028 42 I CA -0.696 60.480 61.300 -0.207 0.000 1.082 42 I CB 1.831 39.654 38.000 -0.295 0.000 1.264 42 I HN 0.249 nan 8.210 nan 0.000 0.429 43 K N 2.711 122.928 120.400 -0.306 0.000 2.435 43 K HA 0.659 4.978 4.320 -0.000 0.000 0.251 43 K C -1.040 175.216 176.600 -0.573 0.000 0.954 43 K CA -0.545 55.500 56.287 -0.405 0.000 0.820 43 K CB 2.174 34.427 32.500 -0.412 0.000 1.292 43 K HN 0.720 nan 8.250 nan 0.000 0.436 44 T N -0.099 114.086 114.554 -0.614 0.000 2.792 44 T HA 0.601 4.951 4.350 -0.000 0.000 0.280 44 T C -0.563 173.750 174.700 -0.646 0.000 0.990 44 T CA -0.639 61.159 62.100 -0.502 0.000 0.960 44 T CB 0.294 69.007 68.868 -0.260 0.000 0.939 44 T HN 0.228 nan 8.240 nan 0.000 0.439 45 F N 1.471 121.387 119.950 -0.056 0.000 2.585 45 F HA 0.618 5.144 4.527 -0.000 0.000 0.350 45 F C 0.685 176.459 175.800 -0.045 0.000 1.074 45 F CA -1.395 56.575 58.000 -0.051 0.000 1.032 45 F CB 1.292 40.253 39.000 -0.064 0.000 1.330 45 F HN 0.652 nan 8.300 nan 0.000 0.495 46 N N -0.533 118.273 118.700 0.177 0.000 2.296 46 N HA 0.098 4.838 4.740 -0.000 0.000 0.294 46 N C 0.219 175.756 175.510 0.046 0.000 1.033 46 N CA 0.025 53.121 53.050 0.076 0.000 0.839 46 N CB 2.145 40.665 38.487 0.054 0.000 1.395 46 N HN 0.687 nan 8.380 nan 0.000 0.479 47 T N 2.960 117.529 114.554 0.025 0.000 2.788 47 T HA 0.005 4.355 4.350 -0.000 0.000 0.268 47 T C 1.929 176.626 174.700 -0.006 0.000 1.044 47 T CA 1.077 63.179 62.100 0.004 0.000 1.139 47 T CB -0.084 68.782 68.868 -0.002 0.000 0.867 47 T HN 0.529 nan 8.240 nan 0.000 0.454 48 L N 0.593 121.816 121.223 0.000 0.000 2.083 48 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 48 L C 2.575 179.447 176.870 0.003 0.000 1.083 48 L CA 1.408 56.248 54.840 -0.001 0.000 0.752 48 L CB -0.495 41.569 42.059 0.009 0.000 0.899 48 L HN 0.237 nan 8.230 nan 0.000 0.433 49 D N 0.059 120.462 120.400 0.004 0.000 2.117 49 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 49 D C 2.102 178.370 176.300 -0.053 0.000 0.987 49 D CA 1.497 55.489 54.000 -0.015 0.000 0.829 49 D CB -0.378 40.407 40.800 -0.025 0.000 0.961 49 D HN 0.340 nan 8.370 nan 0.000 0.460 50 G N 0.702 109.467 108.800 -0.058 0.000 2.446 50 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.217 50 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.217 50 G C 1.620 176.492 174.900 -0.046 0.000 1.168 50 G CA 1.150 46.204 45.100 -0.077 0.000 0.771 50 G HN 0.259 nan 8.290 nan 0.000 0.551 51 Q N 0.748 120.533 119.800 -0.025 0.000 2.084 51 Q HA 0.054 4.394 4.340 -0.000 0.000 0.202 51 Q C 2.537 178.543 176.000 0.009 0.000 0.978 51 Q CA 2.209 58.007 55.803 -0.008 0.000 0.844 51 Q CB -1.016 27.708 28.738 -0.024 0.000 0.898 51 Q HN 0.310 nan 8.270 nan 0.000 0.426 52 G N 0.452 109.260 108.800 0.013 0.000 2.421 52 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 52 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 52 G C 1.461 176.388 174.900 0.044 0.000 1.171 52 G CA 1.026 46.150 45.100 0.040 0.000 0.775 52 G HN 0.425 nan 8.290 nan 0.000 0.543 53 I N 0.309 120.884 120.570 0.008 0.000 2.252 53 I HA -0.120 4.049 4.170 -0.000 0.000 0.245 53 I C 2.814 178.941 176.117 0.016 0.000 1.102 53 I CA 1.086 62.390 61.300 0.006 0.000 1.385 53 I CB -0.110 37.820 38.000 -0.118 0.000 1.064 53 I HN 0.100 nan 8.210 nan 0.000 0.414 54 K N 0.333 120.733 120.400 -0.000 0.000 2.063 54 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 54 K C 2.170 178.789 176.600 0.031 0.000 1.048 54 K CA 1.534 57.827 56.287 0.011 0.000 0.928 54 K CB -0.190 32.316 32.500 0.010 0.000 0.713 54 K HN 0.296 nan 8.250 nan 0.000 0.442 55 M N 0.365 119.990 119.600 0.040 0.000 2.117 55 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 55 M C 2.262 178.579 176.300 0.029 0.000 1.065 55 M CA 1.139 56.464 55.300 0.043 0.000 1.114 55 M CB -0.255 32.374 32.600 0.048 0.000 1.361 55 M HN 0.113 nan 8.290 nan 0.000 0.408 56 L N 0.779 122.024 121.223 0.037 0.000 2.017 56 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 56 L C 2.095 178.989 176.870 0.041 0.000 1.073 56 L CA 1.783 56.645 54.840 0.037 0.000 0.745 56 L CB -0.442 41.661 42.059 0.074 0.000 0.894 56 L HN 0.207 nan 8.230 nan 0.000 0.432 57 I N -0.346 120.253 120.570 0.049 0.000 2.208 57 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 57 I C 2.490 178.623 176.117 0.028 0.000 1.097 57 I CA 1.246 62.572 61.300 0.044 0.000 1.363 57 I CB -0.585 37.437 38.000 0.036 0.000 1.051 57 I HN 0.364 nan 8.210 nan 0.000 0.413 58 A N 0.291 123.124 122.820 0.023 0.000 2.067 58 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 58 A C 2.379 179.969 177.584 0.010 0.000 1.158 58 A CA 1.698 53.744 52.037 0.015 0.000 0.661 58 A CB -0.600 18.411 19.000 0.017 0.000 0.801 58 A HN 0.527 nan 8.150 nan 0.000 0.452 59 S N -2.007 113.699 115.700 0.009 0.000 2.562 59 S HA 0.354 4.823 4.470 -0.000 0.000 0.221 59 S C 1.382 175.984 174.600 0.004 0.000 0.975 59 S CA 1.146 59.346 58.200 0.001 0.000 0.918 59 S CB -0.190 63.005 63.200 -0.008 0.000 0.772 59 S HN 1.848 nan 8.310 nan 0.000 0.531 60 G N -0.091 108.716 108.800 0.013 0.000 2.163 60 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 60 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 60 G C -0.098 174.817 174.900 0.026 0.000 0.991 60 G CA -0.139 44.972 45.100 0.018 0.000 0.653 60 G HN 0.648 nan 8.290 nan 0.000 0.518 61 V N 1.791 121.722 119.914 0.028 0.000 2.406 61 V HA 0.613 4.732 4.120 -0.000 0.000 0.272 61 V C 1.098 177.235 176.094 0.072 0.000 1.043 61 V CA 0.447 62.770 62.300 0.039 0.000 0.915 61 V CB 1.280 33.115 31.823 0.021 0.000 0.988 61 V HN 0.389 nan 8.190 nan 0.000 0.466 62 T N 4.143 118.753 114.554 0.093 0.000 2.849 62 T HA 0.531 4.881 4.350 -0.000 0.000 0.284 62 T C 0.158 174.965 174.700 0.177 0.000 1.004 62 T CA 0.003 62.185 62.100 0.137 0.000 1.021 62 T CB 0.929 69.906 68.868 0.181 0.000 1.013 62 T HN 0.979 nan 8.240 nan 0.000 0.527 63 T N -0.267 114.420 114.554 0.221 0.000 2.906 63 T HA 0.839 5.189 4.350 -0.000 0.000 0.295 63 T C -0.914 173.970 174.700 0.308 0.000 1.075 63 T CA -0.802 61.461 62.100 0.272 0.000 1.005 63 T CB 1.699 70.747 68.868 0.299 0.000 1.136 63 T HN 0.900 nan 8.240 nan 0.000 0.498 64 A N 1.325 124.341 122.820 0.327 0.000 2.587 64 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 64 A C -1.396 176.382 177.584 0.323 0.000 1.087 64 A CA -1.004 51.234 52.037 0.335 0.000 0.692 64 A CB 1.318 20.534 19.000 0.360 0.000 1.291 64 A HN 0.922 nan 8.150 nan 0.000 0.407 65 I N 1.229 121.972 120.570 0.288 0.000 2.465 65 I HA 0.470 4.640 4.170 -0.000 0.000 0.291 65 I C -1.074 175.233 176.117 0.316 0.000 1.014 65 I CA -0.429 61.020 61.300 0.250 0.000 1.093 65 I CB 1.871 39.966 38.000 0.159 0.000 1.267 65 I HN 0.487 nan 8.210 nan 0.000 0.431 66 I N 4.981 125.714 120.570 0.272 0.000 2.439 66 I HA 0.343 4.513 4.170 -0.000 0.000 0.283 66 I C -0.342 175.910 176.117 0.225 0.000 1.023 66 I CA -0.259 61.216 61.300 0.291 0.000 1.100 66 I CB 1.827 39.989 38.000 0.269 0.000 1.238 66 I HN 0.450 nan 8.210 nan 0.000 0.445 67 S N 3.218 119.037 115.700 0.198 0.000 2.542 67 S HA 0.606 5.076 4.470 -0.000 0.000 0.293 67 S C 0.865 175.545 174.600 0.135 0.000 1.089 67 S CA -0.271 58.022 58.200 0.156 0.000 0.961 67 S CB 1.861 65.144 63.200 0.138 0.000 1.062 67 S HN 0.786 nan 8.310 nan 0.000 0.483 68 G N 2.687 111.554 108.800 0.112 0.000 2.572 68 G HA2 0.121 4.081 3.960 -0.000 0.000 0.216 68 G HA3 0.121 4.081 3.960 -0.000 0.000 0.216 68 G C 0.595 175.549 174.900 0.089 0.000 1.133 68 G CA 0.102 45.258 45.100 0.093 0.000 0.791 68 G HN 0.642 nan 8.290 nan 0.000 0.538 69 R N -0.600 119.957 120.500 0.094 0.000 2.607 69 R HA 0.660 5.000 4.340 -0.000 0.000 0.261 69 R C -0.598 175.756 176.300 0.090 0.000 1.051 69 R CA -0.624 55.530 56.100 0.090 0.000 1.110 69 R CB 1.079 31.433 30.300 0.090 0.000 1.158 69 R HN 0.024 nan 8.270 nan 0.000 0.543 70 K N 0.553 121.003 120.400 0.083 0.000 2.535 70 K HA 0.293 4.613 4.320 -0.000 0.000 0.250 70 K C -1.741 174.900 176.600 0.068 0.000 0.948 70 K CA -0.324 56.008 56.287 0.075 0.000 0.796 70 K CB 2.231 34.773 32.500 0.070 0.000 1.216 70 K HN 0.596 nan 8.250 nan 0.000 0.432 71 T N 1.492 116.084 114.554 0.062 0.000 2.942 71 T HA 0.449 4.799 4.350 -0.000 0.000 0.327 71 T C 0.180 174.909 174.700 0.047 0.000 1.360 71 T CA 0.082 62.215 62.100 0.054 0.000 1.055 71 T CB 1.486 70.385 68.868 0.051 0.000 1.261 71 T HN 0.577 nan 8.240 nan 0.000 0.485 72 A N 3.386 126.228 122.820 0.037 0.000 2.121 72 A HA 0.185 4.504 4.320 -0.000 0.000 0.218 72 A C 2.040 179.643 177.584 0.032 0.000 1.154 72 A CA 0.970 53.022 52.037 0.026 0.000 0.679 72 A CB -0.753 18.258 19.000 0.019 0.000 0.795 72 A HN 0.848 nan 8.150 nan 0.000 0.458 73 I N -0.752 119.850 120.570 0.053 0.000 2.226 73 I HA -0.198 3.971 4.170 -0.000 0.000 0.245 73 I C 2.237 178.428 176.117 0.123 0.000 1.100 73 I CA 1.033 62.388 61.300 0.092 0.000 1.374 73 I CB -0.232 37.831 38.000 0.105 0.000 1.057 73 I HN 0.154 nan 8.210 nan 0.000 0.413 74 V N 0.500 120.487 119.914 0.121 0.000 2.453 74 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 74 V C 2.442 178.527 176.094 -0.015 0.000 1.048 74 V CA 1.782 64.135 62.300 0.090 0.000 1.049 74 V CB -0.541 31.351 31.823 0.114 0.000 0.672 74 V HN 0.450 nan 8.190 nan 0.000 0.457 75 E N 0.310 120.507 120.200 -0.006 0.000 2.058 75 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 75 E C 2.453 179.018 176.600 -0.059 0.000 0.997 75 E CA 1.576 57.954 56.400 -0.037 0.000 0.801 75 E CB -0.089 29.596 29.700 -0.025 0.000 0.746 75 E HN 0.462 nan 8.360 nan 0.000 0.450 76 R N 0.256 120.730 120.500 -0.043 0.000 2.073 76 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 76 R C 2.500 178.737 176.300 -0.106 0.000 1.134 76 R CA 1.745 57.812 56.100 -0.055 0.000 0.952 76 R CB -0.142 30.144 30.300 -0.024 0.000 0.850 76 R HN -0.050 nan 8.270 nan 0.000 0.433 77 R N 0.632 121.035 120.500 -0.162 0.000 2.083 77 R HA -0.057 4.283 4.340 -0.000 0.000 0.237 77 R C 1.981 178.107 176.300 -0.289 0.000 1.137 77 R CA 2.053 57.952 56.100 -0.335 0.000 0.951 77 R CB -0.844 28.990 30.300 -0.776 0.000 0.851 77 R HN 0.340 nan 8.270 nan 0.000 0.434 78 A N 0.786 123.469 122.820 -0.227 0.000 1.908 78 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 78 A C 2.079 179.580 177.584 -0.137 0.000 1.181 78 A CA 1.765 53.697 52.037 -0.174 0.000 0.627 78 A CB -0.488 18.439 19.000 -0.122 0.000 0.818 78 A HN 0.366 nan 8.150 nan 0.000 0.445 79 K N 0.158 120.488 120.400 -0.117 0.000 2.057 79 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 79 K C 2.415 178.961 176.600 -0.091 0.000 1.049 79 K CA 1.587 57.817 56.287 -0.095 0.000 0.931 79 K CB -0.235 32.219 32.500 -0.077 0.000 0.714 79 K HN 0.697 nan 8.250 nan 0.000 0.440 80 S N 0.917 116.555 115.700 -0.105 0.000 2.423 80 S HA -0.073 4.397 4.470 -0.000 0.000 0.231 80 S C 1.863 176.406 174.600 -0.095 0.000 1.014 80 S CA 0.816 58.960 58.200 -0.093 0.000 0.965 80 S CB -0.290 62.849 63.200 -0.101 0.000 0.785 80 S HN 0.214 nan 8.310 nan 0.000 0.495 81 L N 0.581 121.732 121.223 -0.121 0.000 2.529 81 L HA 0.337 4.677 4.340 -0.000 0.000 0.223 81 L C 1.801 178.624 176.870 -0.078 0.000 1.113 81 L CA 0.386 55.160 54.840 -0.110 0.000 0.861 81 L CB -0.504 41.460 42.059 -0.158 0.000 1.012 81 L HN 0.592 nan 8.230 nan 0.000 0.461 82 G N 1.190 109.944 108.800 -0.076 0.000 2.136 82 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 82 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 82 G C 0.209 175.076 174.900 -0.055 0.000 0.989 82 G CA -0.339 44.726 45.100 -0.059 0.000 0.682 82 G HN 0.262 nan 8.290 nan 0.000 0.522 83 I N 0.838 121.369 120.570 -0.065 0.000 2.587 83 I HA 0.083 4.253 4.170 -0.000 0.000 0.284 83 I C 1.596 177.665 176.117 -0.080 0.000 1.134 83 I CA 0.228 61.505 61.300 -0.038 0.000 1.410 83 I CB 0.702 38.678 38.000 -0.039 0.000 1.392 83 I HN 0.240 nan 8.210 nan 0.000 0.545 84 E N 4.678 124.820 120.200 -0.098 0.000 2.122 84 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 84 E C -0.038 176.247 176.600 -0.526 0.000 0.977 84 E CA 0.756 56.960 56.400 -0.327 0.000 0.820 84 E CB 0.298 29.745 29.700 -0.422 0.000 0.770 84 E HN 0.542 nan 8.360 nan 0.000 0.462 85 H N 0.026 119.090 119.070 -0.009 0.000 2.589 85 H HA 0.337 4.893 4.556 -0.000 0.000 0.335 85 H C -1.018 174.208 175.328 -0.171 0.000 1.019 85 H CA -0.678 55.322 56.048 -0.080 0.000 1.213 85 H CB 1.623 31.470 29.762 0.141 0.000 1.472 85 H HN -0.033 nan 8.280 nan 0.000 0.508 86 L N 4.470 125.449 121.223 -0.406 0.000 2.376 86 L HA 0.464 4.803 4.340 -0.000 0.000 0.275 86 L C -1.860 174.648 176.870 -0.603 0.000 0.987 86 L CA -0.529 54.129 54.840 -0.304 0.000 0.828 86 L CB 0.748 42.706 42.059 -0.169 0.000 1.249 86 L HN 0.305 nan 8.230 nan 0.000 0.409 87 F N 3.693 123.700 119.950 0.095 0.000 2.496 87 F HA 0.604 5.131 4.527 -0.000 0.000 0.341 87 F C 0.221 176.068 175.800 0.079 0.000 1.134 87 F CA -0.448 57.602 58.000 0.084 0.000 0.968 87 F CB 1.645 40.700 39.000 0.091 0.000 1.205 87 F HN 0.447 nan 8.300 nan 0.000 0.436 88 Q N 0.616 120.530 119.800 0.190 0.000 2.306 88 Q HA 0.595 4.935 4.340 -0.000 0.000 0.269 88 Q C 0.750 176.830 176.000 0.133 0.000 1.053 88 Q CA -0.756 55.133 55.803 0.144 0.000 0.879 88 Q CB 2.069 30.864 28.738 0.095 0.000 1.344 88 Q HN 0.941 nan 8.270 nan 0.000 0.464 89 G N 1.314 110.180 108.800 0.110 0.000 2.225 89 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.267 89 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.267 89 G C -0.331 174.624 174.900 0.092 0.000 1.024 89 G CA 0.157 45.312 45.100 0.092 0.000 0.784 89 G HN 0.225 nan 8.290 nan 0.000 0.507 90 R N -0.380 120.183 120.500 0.106 0.000 2.337 90 R HA 0.458 4.798 4.340 -0.000 0.000 0.319 90 R C 0.672 177.014 176.300 0.071 0.000 0.954 90 R CA -0.833 55.321 56.100 0.089 0.000 0.840 90 R CB 1.582 31.946 30.300 0.107 0.000 1.164 90 R HN 0.304 nan 8.270 nan 0.000 0.472 91 E N 1.285 121.515 120.200 0.050 0.000 2.122 91 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 91 E C -0.278 176.335 176.600 0.020 0.000 0.977 91 E CA 0.875 57.298 56.400 0.038 0.000 0.820 91 E CB 0.314 30.032 29.700 0.029 0.000 0.770 91 E HN 0.506 nan 8.360 nan 0.000 0.462 92 D N 0.604 121.011 120.400 0.012 0.000 2.551 92 D HA 0.001 4.641 4.640 -0.000 0.000 0.223 92 D C 0.259 176.547 176.300 -0.020 0.000 1.144 92 D CA -0.023 53.973 54.000 -0.007 0.000 1.025 92 D CB 0.570 41.366 40.800 -0.007 0.000 1.085 92 D HN 0.113 nan 8.370 nan 0.000 0.506 93 K N 0.229 120.614 120.400 -0.024 0.000 2.103 93 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 93 K C 1.664 178.224 176.600 -0.067 0.000 1.052 93 K CA 0.229 56.497 56.287 -0.032 0.000 0.945 93 K CB 0.006 32.493 32.500 -0.022 0.000 0.722 93 K HN 0.169 nan 8.250 nan 0.000 0.443 94 L N 1.249 122.427 121.223 -0.076 0.000 2.083 94 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 94 L C 2.012 178.862 176.870 -0.033 0.000 1.083 94 L CA 1.394 56.194 54.840 -0.065 0.000 0.752 94 L CB -0.272 41.744 42.059 -0.072 0.000 0.899 94 L HN -0.118 nan 8.230 nan 0.000 0.433 95 V N -1.515 118.374 119.914 -0.041 0.000 2.358 95 V HA -0.245 3.874 4.120 -0.000 0.000 0.246 95 V C 2.477 178.520 176.094 -0.085 0.000 1.047 95 V CA 1.500 63.775 62.300 -0.042 0.000 1.035 95 V CB -0.359 31.444 31.823 -0.032 0.000 0.658 95 V HN 0.295 nan 8.190 nan 0.000 0.452 96 V N -0.226 119.610 119.914 -0.131 0.000 2.295 96 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 96 V C 2.375 178.279 176.094 -0.316 0.000 1.049 96 V CA 2.161 64.289 62.300 -0.288 0.000 1.024 96 V CB -0.597 31.017 31.823 -0.348 0.000 0.648 96 V HN 0.519 nan 8.190 nan 0.000 0.447 97 L N 0.300 121.420 121.223 -0.170 0.000 2.046 97 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 97 L C 2.044 178.890 176.870 -0.041 0.000 1.077 97 L CA 2.034 56.823 54.840 -0.085 0.000 0.747 97 L CB -0.900 41.170 42.059 0.020 0.000 0.896 97 L HN 0.281 nan 8.230 nan 0.000 0.432 98 D N -0.307 120.086 120.400 -0.012 0.000 2.117 98 D HA -0.220 4.420 4.640 -0.000 0.000 0.197 98 D C 2.146 178.410 176.300 -0.059 0.000 0.987 98 D CA 1.279 55.271 54.000 -0.013 0.000 0.829 98 D CB -0.004 40.803 40.800 0.013 0.000 0.961 98 D HN 0.370 nan 8.370 nan 0.000 0.460 99 K N 0.086 120.440 120.400 -0.077 0.000 2.026 99 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 99 K C 2.103 178.665 176.600 -0.064 0.000 1.048 99 K CA 0.666 56.913 56.287 -0.067 0.000 0.929 99 K CB -0.230 32.226 32.500 -0.074 0.000 0.713 99 K HN -0.005 nan 8.250 nan 0.000 0.439 100 L N 1.466 122.623 121.223 -0.110 0.000 2.042 100 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 100 L C 1.874 178.701 176.870 -0.071 0.000 1.076 100 L CA 1.566 56.360 54.840 -0.077 0.000 0.749 100 L CB -0.311 41.681 42.059 -0.111 0.000 0.893 100 L HN 0.243 nan 8.230 nan 0.000 0.432 101 L N -0.939 120.243 121.223 -0.069 0.000 2.093 101 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 101 L C 2.635 179.462 176.870 -0.072 0.000 1.085 101 L CA 1.058 55.855 54.840 -0.071 0.000 0.755 101 L CB -0.953 41.048 42.059 -0.097 0.000 0.904 101 L HN 0.384 nan 8.230 nan 0.000 0.435 102 A N -0.005 122.775 122.820 -0.067 0.000 1.930 102 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 102 A C 2.281 179.847 177.584 -0.030 0.000 1.175 102 A CA 1.785 53.791 52.037 -0.053 0.000 0.627 102 A CB -0.432 18.541 19.000 -0.045 0.000 0.815 102 A HN 0.503 nan 8.150 nan 0.000 0.443 103 E N -0.043 120.145 120.200 -0.019 0.000 2.072 103 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 103 E C 1.620 178.220 176.600 -0.001 0.000 0.985 103 E CA 0.934 57.336 56.400 0.002 0.000 0.801 103 E CB -0.184 29.532 29.700 0.027 0.000 0.750 103 E HN 0.603 nan 8.360 nan 0.000 0.452 104 L N 0.389 121.598 121.223 -0.024 0.000 2.554 104 L HA 0.058 4.398 4.340 -0.000 0.000 0.226 104 L C 0.389 177.251 176.870 -0.014 0.000 1.137 104 L CA 0.215 55.044 54.840 -0.017 0.000 0.863 104 L CB -0.176 41.855 42.059 -0.047 0.000 0.985 104 L HN 0.180 nan 8.230 nan 0.000 0.451 105 Q N 0.734 120.520 119.800 -0.024 0.000 2.452 105 Q HA -0.175 4.165 4.340 -0.000 0.000 0.318 105 Q C -0.841 175.139 176.000 -0.033 0.000 1.386 105 Q CA 0.460 56.245 55.803 -0.030 0.000 0.872 105 Q CB -1.477 27.250 28.738 -0.018 0.000 1.151 105 Q HN 0.453 nan 8.270 nan 0.000 0.417 106 L N -0.777 120.418 121.223 -0.045 0.000 2.341 106 L HA 0.821 5.161 4.340 -0.000 0.000 0.267 106 L C 0.916 177.739 176.870 -0.078 0.000 1.009 106 L CA -0.866 53.950 54.840 -0.041 0.000 0.819 106 L CB 1.749 43.797 42.059 -0.018 0.000 1.323 106 L HN 0.192 nan 8.230 nan 0.000 0.425 107 G N -0.782 107.979 108.800 -0.066 0.000 2.488 107 G HA2 0.280 4.240 3.960 -0.000 0.000 0.318 107 G HA3 0.280 4.240 3.960 -0.000 0.000 0.318 107 G C 0.002 174.888 174.900 -0.024 0.000 1.188 107 G CA -0.172 44.862 45.100 -0.109 0.000 0.944 107 G HN 0.491 nan 8.290 nan 0.000 0.495 108 Y N 0.377 120.677 120.300 -0.001 0.000 2.256 108 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 108 Y C 2.950 178.860 175.900 0.016 0.000 1.155 108 Y CA 1.575 59.679 58.100 0.008 0.000 1.203 108 Y CB 0.001 38.464 38.460 0.006 0.000 0.980 108 Y HN 0.645 nan 8.280 nan 0.000 0.530 109 E N 0.417 120.714 120.200 0.161 0.000 2.338 109 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 109 E C 0.983 177.620 176.600 0.062 0.000 1.007 109 E CA 1.059 57.513 56.400 0.090 0.000 0.849 109 E CB -0.486 29.245 29.700 0.051 0.000 0.774 109 E HN 0.578 nan 8.360 nan 0.000 0.506 110 Q N 0.602 120.440 119.800 0.064 0.000 2.360 110 Q HA 0.195 4.535 4.340 -0.000 0.000 0.202 110 Q C -0.230 175.806 176.000 0.059 0.000 0.915 110 Q CA -0.076 55.752 55.803 0.043 0.000 0.943 110 Q CB 1.198 29.951 28.738 0.026 0.000 1.064 110 Q HN 0.041 nan 8.270 nan 0.000 0.511 111 V N 0.695 120.667 119.914 0.097 0.000 2.513 111 V HA 0.665 4.785 4.120 -0.000 0.000 0.299 111 V C -0.303 175.870 176.094 0.130 0.000 1.035 111 V CA -0.882 61.489 62.300 0.118 0.000 0.889 111 V CB 1.533 33.456 31.823 0.166 0.000 0.988 111 V HN 0.116 nan 8.190 nan 0.000 0.440 112 A N 4.054 126.955 122.820 0.135 0.000 2.337 112 A HA 0.854 5.174 4.320 -0.000 0.000 0.329 112 A C -1.508 176.262 177.584 0.310 0.000 1.146 112 A CA -0.553 51.615 52.037 0.218 0.000 0.800 112 A CB 1.176 20.228 19.000 0.088 0.000 1.220 112 A HN 0.890 nan 8.150 nan 0.000 0.472 113 Y N 1.332 121.733 120.300 0.168 0.000 2.457 113 Y HA 0.577 5.127 4.550 -0.000 0.000 0.343 113 Y C -1.463 174.260 175.900 -0.296 0.000 0.994 113 Y CA -0.898 57.161 58.100 -0.069 0.000 1.031 113 Y CB 1.914 40.339 38.460 -0.059 0.000 1.246 113 Y HN 0.680 nan 8.280 nan 0.000 0.449 114 L N 5.945 126.628 121.223 -0.899 0.000 2.319 114 L HA 0.894 5.234 4.340 -0.000 0.000 0.281 114 L C -0.415 176.218 176.870 -0.395 0.000 1.005 114 L CA 0.051 54.407 54.840 -0.806 0.000 0.828 114 L CB 1.091 42.312 42.059 -1.397 0.000 1.227 114 L HN 0.752 nan 8.230 nan 0.000 0.415 115 G N 2.508 111.289 108.800 -0.032 0.000 2.818 115 G HA2 0.494 4.454 3.960 -0.000 0.000 0.286 115 G HA3 0.494 4.454 3.960 -0.000 0.000 0.286 115 G C -0.577 174.361 174.900 0.063 0.000 1.364 115 G CA 0.194 45.376 45.100 0.137 0.000 0.938 115 G HN 0.612 nan 8.290 nan 0.000 0.490 116 D N -1.927 118.523 120.400 0.083 0.000 2.410 116 D HA 0.129 4.768 4.640 -0.000 0.000 0.275 116 D C -0.598 175.738 176.300 0.061 0.000 1.152 116 D CA 0.145 54.179 54.000 0.056 0.000 0.825 116 D CB 1.141 41.970 40.800 0.048 0.000 1.312 116 D HN 0.251 nan 8.370 nan 0.000 0.532 117 D N -0.387 120.056 120.400 0.071 0.000 2.752 117 D HA 0.333 4.973 4.640 -0.000 0.000 0.313 117 D C 1.485 177.824 176.300 0.065 0.000 1.225 117 D CA -0.628 53.412 54.000 0.067 0.000 0.976 117 D CB 1.514 42.349 40.800 0.059 0.000 1.443 117 D HN -0.146 nan 8.370 nan 0.000 0.515 118 L N 0.543 121.807 121.223 0.068 0.000 2.043 118 L HA -0.099 4.240 4.340 -0.000 0.000 0.212 118 L C -0.796 176.090 176.870 0.027 0.000 1.075 118 L CA 1.352 56.232 54.840 0.066 0.000 0.752 118 L CB -1.260 40.834 42.059 0.058 0.000 0.891 118 L HN 0.349 nan 8.230 nan 0.000 0.432 119 P HA -0.135 nan 4.420 nan 0.000 0.221 119 P C 0.734 178.019 177.300 -0.025 0.000 1.145 119 P CA 1.192 64.296 63.100 0.006 0.000 0.795 119 P CB -0.019 31.699 31.700 0.030 0.000 0.775 120 D N -1.426 118.965 120.400 -0.014 0.000 2.323 120 D HA -0.036 4.604 4.640 -0.000 0.000 0.209 120 D C 1.748 177.922 176.300 -0.209 0.000 0.973 120 D CA 0.350 54.291 54.000 -0.099 0.000 0.874 120 D CB -0.267 40.579 40.800 0.076 0.000 0.930 120 D HN 0.092 nan 8.370 nan 0.000 0.521 121 L N 1.467 122.622 121.223 -0.115 0.000 2.046 121 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 121 L C -0.927 175.831 176.870 -0.187 0.000 1.077 121 L CA 1.901 56.664 54.840 -0.128 0.000 0.747 121 L CB -1.338 40.690 42.059 -0.052 0.000 0.896 121 L HN -0.077 nan 8.230 nan 0.000 0.432 122 P HA -0.136 nan 4.420 nan 0.000 0.216 122 P C 2.024 179.164 177.300 -0.267 0.000 1.150 122 P CA 1.340 64.328 63.100 -0.187 0.000 0.837 122 P CB 0.017 31.630 31.700 -0.145 0.000 0.786 123 V N -0.589 119.114 119.914 -0.353 0.000 2.323 123 V HA -0.186 3.933 4.120 -0.000 0.000 0.244 123 V C 2.366 178.207 176.094 -0.421 0.000 1.041 123 V CA 1.399 63.423 62.300 -0.460 0.000 1.025 123 V CB -1.051 30.333 31.823 -0.733 0.000 0.656 123 V HN 0.029 nan 8.190 nan 0.000 0.451 124 I N -0.222 120.100 120.570 -0.412 0.000 2.248 124 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 124 I C 2.727 178.678 176.117 -0.276 0.000 1.107 124 I CA 1.625 62.761 61.300 -0.273 0.000 1.373 124 I CB -0.365 37.511 38.000 -0.208 0.000 1.055 124 I HN 0.238 nan 8.210 nan 0.000 0.418 125 R N 0.143 120.485 120.500 -0.263 0.000 2.189 125 R HA -0.043 4.297 4.340 -0.000 0.000 0.218 125 R C 2.146 178.339 176.300 -0.179 0.000 1.074 125 R CA 0.802 56.767 56.100 -0.226 0.000 0.991 125 R CB -0.110 30.076 30.300 -0.191 0.000 0.883 125 R HN 0.398 nan 8.270 nan 0.000 0.457 126 R N 0.305 120.648 120.500 -0.263 0.000 2.237 126 R HA 0.066 4.406 4.340 -0.000 0.000 0.195 126 R C 0.978 177.091 176.300 -0.311 0.000 0.956 126 R CA 0.089 55.963 56.100 -0.376 0.000 1.029 126 R CB 0.453 30.310 30.300 -0.738 0.000 0.972 126 R HN 0.012 nan 8.270 nan 0.000 0.493 127 V N -2.453 117.365 119.914 -0.160 0.000 3.214 127 V HA 0.414 4.534 4.120 -0.000 0.000 0.306 127 V C 1.367 177.551 176.094 0.149 0.000 1.078 127 V CA -0.107 62.204 62.300 0.019 0.000 1.077 127 V CB 1.027 32.892 31.823 0.069 0.000 1.121 127 V HN 0.175 nan 8.190 nan 0.000 0.468 128 G N 0.388 109.265 108.800 0.128 0.000 2.408 128 G HA2 0.005 3.965 3.960 -0.000 0.000 0.217 128 G HA3 0.005 3.965 3.960 -0.000 0.000 0.217 128 G C 0.414 175.332 174.900 0.031 0.000 1.150 128 G CA 1.089 46.225 45.100 0.059 0.000 0.776 128 G HN 0.792 nan 8.290 nan 0.000 0.542 129 L N 1.233 122.547 121.223 0.153 0.000 2.490 129 L HA 0.670 5.010 4.340 -0.000 0.000 0.256 129 L C 0.007 177.089 176.870 0.353 0.000 1.089 129 L CA -0.675 54.302 54.840 0.229 0.000 0.916 129 L CB 1.103 43.227 42.059 0.109 0.000 1.188 129 L HN -0.012 nan 8.230 nan 0.000 0.476 130 G N 4.607 113.687 108.800 0.466 0.000 2.377 130 G HA2 0.587 4.547 3.960 -0.000 0.000 0.316 130 G HA3 0.587 4.547 3.960 -0.000 0.000 0.316 130 G C -0.612 174.353 174.900 0.109 0.000 1.115 130 G CA -0.402 44.797 45.100 0.165 0.000 0.952 130 G HN 0.455 nan 8.290 nan 0.000 0.441 131 M N 1.194 120.875 119.600 0.135 0.000 2.716 131 M HA 0.693 5.173 4.480 -0.000 0.000 0.307 131 M C -0.111 176.196 176.300 0.011 0.000 1.223 131 M CA -0.806 54.549 55.300 0.092 0.000 0.871 131 M CB 2.725 35.443 32.600 0.196 0.000 1.739 131 M HN 0.532 nan 8.290 nan 0.000 0.475 132 A N 1.066 123.892 122.820 0.010 0.000 2.374 132 A HA 0.782 5.102 4.320 -0.000 0.000 0.317 132 A C -0.486 177.099 177.584 0.002 0.000 1.094 132 A CA -0.792 51.244 52.037 -0.000 0.000 0.765 132 A CB 1.043 20.045 19.000 0.003 0.000 1.268 132 A HN 0.763 nan 8.150 nan 0.000 0.438 133 V N -0.231 119.682 119.914 -0.002 0.000 3.185 133 V HA 0.545 4.665 4.120 -0.000 0.000 0.305 133 V C 1.436 177.543 176.094 0.021 0.000 1.090 133 V CA 0.378 62.685 62.300 0.012 0.000 1.107 133 V CB 0.414 32.245 31.823 0.013 0.000 1.061 133 V HN 1.560 nan 8.190 nan 0.000 0.480 134 A N 2.303 125.139 122.820 0.026 0.000 1.972 134 A HA -0.119 4.200 4.320 -0.000 0.000 0.219 134 A C 1.540 179.137 177.584 0.021 0.000 1.169 134 A CA 1.869 53.920 52.037 0.024 0.000 0.635 134 A CB -0.943 18.073 19.000 0.026 0.000 0.810 134 A HN 1.197 nan 8.150 nan 0.000 0.446 135 N N -0.383 118.331 118.700 0.022 0.000 2.321 135 N HA 0.412 5.152 4.740 -0.000 0.000 0.242 135 N C 0.151 175.677 175.510 0.025 0.000 1.141 135 N CA 0.373 53.436 53.050 0.021 0.000 0.864 135 N CB -0.558 37.940 38.487 0.018 0.000 1.100 135 N HN 0.340 nan 8.380 nan 0.000 0.510 136 A N 0.551 123.388 122.820 0.027 0.000 2.448 136 A HA 0.556 4.875 4.320 -0.000 0.000 0.239 136 A C 0.773 178.382 177.584 0.042 0.000 1.080 136 A CA -0.074 51.984 52.037 0.034 0.000 0.779 136 A CB -0.269 18.750 19.000 0.031 0.000 1.026 136 A HN 0.559 nan 8.150 nan 0.000 0.499 137 A N 1.040 123.894 122.820 0.056 0.000 2.565 137 A HA 0.345 4.665 4.320 -0.000 0.000 0.237 137 A C 1.602 179.239 177.584 0.089 0.000 1.053 137 A CA 0.483 52.565 52.037 0.075 0.000 0.755 137 A CB -0.343 18.714 19.000 0.094 0.000 0.980 137 A HN 1.937 nan 8.150 nan 0.000 0.506 138 S N 2.263 118.018 115.700 0.092 0.000 2.383 138 S HA -0.219 4.251 4.470 -0.000 0.000 0.229 138 S C 1.582 176.257 174.600 0.124 0.000 1.030 138 S CA 1.685 59.936 58.200 0.084 0.000 1.002 138 S CB -0.606 62.638 63.200 0.074 0.000 0.829 138 S HN 0.809 nan 8.310 nan 0.000 0.467 139 F N 2.571 122.541 119.950 0.032 0.000 2.171 139 F HA -0.020 4.507 4.527 -0.000 0.000 0.300 139 F C 2.230 178.103 175.800 0.121 0.000 1.090 139 F CA 0.837 58.885 58.000 0.081 0.000 1.293 139 F CB -0.429 38.620 39.000 0.081 0.000 1.013 139 F HN 0.056 nan 8.300 nan 0.000 0.486 140 V N 0.620 120.608 119.914 0.124 0.000 2.307 140 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 140 V C 2.457 178.525 176.094 -0.043 0.000 1.045 140 V CA 2.032 64.346 62.300 0.022 0.000 1.024 140 V CB -0.656 31.201 31.823 0.056 0.000 0.651 140 V HN 0.225 nan 8.190 nan 0.000 0.449 141 R N 0.146 120.631 120.500 -0.024 0.000 2.091 141 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 141 R C 2.224 178.456 176.300 -0.113 0.000 1.136 141 R CA 1.858 57.930 56.100 -0.046 0.000 0.959 141 R CB -0.374 29.915 30.300 -0.018 0.000 0.856 141 R HN 0.626 nan 8.270 nan 0.000 0.437 142 E N -0.647 119.442 120.200 -0.185 0.000 2.204 142 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 142 E C 0.853 177.125 176.600 -0.548 0.000 0.989 142 E CA 1.015 57.203 56.400 -0.353 0.000 0.824 142 E CB 0.035 29.485 29.700 -0.416 0.000 0.756 142 E HN 0.560 nan 8.360 nan 0.000 0.477 143 H N -1.022 117.873 119.070 -0.290 0.000 2.542 143 H HA 0.367 4.922 4.556 -0.000 0.000 0.283 143 H C -0.185 174.989 175.328 -0.257 0.000 1.059 143 H CA -0.155 55.716 56.048 -0.295 0.000 1.162 143 H CB 0.864 30.376 29.762 -0.417 0.000 1.539 143 H HN 0.034 nan 8.280 nan 0.000 0.543 144 A N -0.591 122.145 122.820 -0.141 0.000 2.279 144 A HA 0.216 4.536 4.320 -0.000 0.000 0.303 144 A C 0.251 177.749 177.584 -0.144 0.000 1.108 144 A CA -0.483 51.447 52.037 -0.178 0.000 0.830 144 A CB 0.481 19.428 19.000 -0.088 0.000 1.106 144 A HN 0.566 nan 8.150 nan 0.000 0.493 145 H N 0.261 119.334 119.070 0.005 0.000 2.457 145 H HA 0.240 4.796 4.556 -0.000 0.000 0.294 145 H C 1.128 176.463 175.328 0.013 0.000 1.064 145 H CA 1.001 57.054 56.048 0.008 0.000 1.330 145 H CB 0.312 30.087 29.762 0.021 0.000 1.395 145 H HN 0.790 nan 8.280 nan 0.000 0.541 146 G N -0.603 108.269 108.800 0.120 0.000 2.623 146 G HA2 0.521 4.481 3.960 -0.000 0.000 0.290 146 G HA3 0.521 4.481 3.960 -0.000 0.000 0.290 146 G C -1.698 173.242 174.900 0.066 0.000 1.437 146 G CA -0.800 44.353 45.100 0.089 0.000 0.798 146 G HN 0.055 nan 8.290 nan 0.000 0.488 147 I N 1.118 121.721 120.570 0.056 0.000 2.498 147 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 147 I C 0.683 176.836 176.117 0.061 0.000 1.032 147 I CA -0.897 60.430 61.300 0.045 0.000 1.073 147 I CB 2.543 40.557 38.000 0.024 0.000 1.251 147 I HN 0.663 nan 8.210 nan 0.000 0.426 148 T N 1.614 116.208 114.554 0.067 0.000 2.898 148 T HA 0.272 4.622 4.350 -0.000 0.000 0.301 148 T C 1.022 175.755 174.700 0.056 0.000 1.049 148 T CA -0.365 61.782 62.100 0.078 0.000 1.095 148 T CB 1.229 70.153 68.868 0.092 0.000 0.976 148 T HN 0.588 nan 8.240 nan 0.000 0.539 149 R N 1.272 121.805 120.500 0.055 0.000 2.092 149 R HA 0.136 4.476 4.340 -0.000 0.000 0.231 149 R C 1.390 177.714 176.300 0.040 0.000 1.119 149 R CA 0.920 57.045 56.100 0.042 0.000 0.970 149 R CB -0.443 29.881 30.300 0.040 0.000 0.864 149 R HN 0.833 nan 8.270 nan 0.000 0.440 150 A N 1.570 124.419 122.820 0.048 0.000 2.407 150 A HA 0.111 4.430 4.320 -0.000 0.000 0.248 150 A C -0.148 177.460 177.584 0.040 0.000 1.082 150 A CA -0.277 51.786 52.037 0.044 0.000 0.785 150 A CB 0.393 19.425 19.000 0.053 0.000 1.020 150 A HN 0.206 nan 8.150 nan 0.000 0.489 151 Q N 0.438 120.258 119.800 0.033 0.000 2.368 151 Q HA 0.389 4.729 4.340 -0.000 0.000 0.237 151 Q C 0.848 176.867 176.000 0.032 0.000 0.987 151 Q CA 0.081 55.901 55.803 0.029 0.000 0.896 151 Q CB 0.598 29.349 28.738 0.023 0.000 1.241 151 Q HN 0.919 nan 8.270 nan 0.000 0.485 152 G N -0.413 108.404 108.800 0.029 0.000 2.321 152 G HA2 0.239 4.199 3.960 -0.000 0.000 0.237 152 G HA3 0.239 4.199 3.960 -0.000 0.000 0.237 152 G C 0.908 175.826 174.900 0.031 0.000 1.282 152 G CA 0.209 45.328 45.100 0.031 0.000 0.886 152 G HN 0.874 nan 8.290 nan 0.000 0.528 153 G N 1.234 110.057 108.800 0.039 0.000 2.189 153 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.267 153 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.267 153 G C 0.535 175.456 174.900 0.034 0.000 0.975 153 G CA 0.751 45.873 45.100 0.037 0.000 0.644 153 G HN 0.770 nan 8.290 nan 0.000 0.537 154 E N -0.373 119.848 120.200 0.035 0.000 2.939 154 E HA 0.457 4.807 4.350 -0.000 0.000 0.215 154 E C 1.304 177.926 176.600 0.037 0.000 1.025 154 E CA 0.118 56.537 56.400 0.031 0.000 1.259 154 E CB 0.240 29.956 29.700 0.026 0.000 1.228 154 E HN 1.262 nan 8.360 nan 0.000 0.443 155 G N 0.845 109.672 108.800 0.044 0.000 2.157 155 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.239 155 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.239 155 G C 1.036 175.981 174.900 0.076 0.000 0.982 155 G CA 0.171 45.303 45.100 0.053 0.000 0.650 155 G HN 0.450 nan 8.290 nan 0.000 0.527 156 A N 0.292 123.159 122.820 0.077 0.000 1.898 156 A HA 0.420 4.740 4.320 -0.000 0.000 0.216 156 A C 2.807 180.487 177.584 0.160 0.000 1.181 156 A CA 2.632 54.728 52.037 0.098 0.000 0.620 156 A CB -0.791 18.249 19.000 0.067 0.000 0.819 156 A HN 1.780 nan 8.150 nan 0.000 0.442 157 A N -0.120 122.795 122.820 0.159 0.000 1.902 157 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 157 A C 2.163 179.922 177.584 0.291 0.000 1.181 157 A CA 2.102 54.306 52.037 0.278 0.000 0.623 157 A CB -0.452 18.612 19.000 0.106 0.000 0.818 157 A HN 0.464 nan 8.150 nan 0.000 0.443 158 R N 0.508 121.103 120.500 0.159 0.000 2.083 158 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 158 R C 2.033 178.425 176.300 0.154 0.000 1.137 158 R CA 2.336 58.514 56.100 0.129 0.000 0.951 158 R CB -0.805 29.542 30.300 0.077 0.000 0.851 158 R HN 0.684 nan 8.270 nan 0.000 0.434 159 E N -1.185 119.110 120.200 0.158 0.000 2.085 159 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 159 E C 1.772 178.491 176.600 0.199 0.000 0.994 159 E CA 1.485 57.976 56.400 0.151 0.000 0.801 159 E CB -0.331 29.449 29.700 0.134 0.000 0.743 159 E HN 0.402 nan 8.360 nan 0.000 0.453 160 F N 1.029 121.033 119.950 0.090 0.000 2.102 160 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 160 F C 2.309 178.160 175.800 0.086 0.000 1.105 160 F CA 1.558 59.608 58.000 0.085 0.000 1.239 160 F CB -0.648 38.421 39.000 0.115 0.000 0.991 160 F HN 0.161 nan 8.300 nan 0.000 0.474 161 C N 0.804 120.214 119.300 0.183 0.000 2.413 161 C HA -0.202 4.258 4.460 -0.000 0.000 0.276 161 C C 2.670 177.643 174.990 -0.029 0.000 1.236 161 C CA 1.488 60.532 59.018 0.044 0.000 1.735 161 C CB -1.317 26.513 27.740 0.150 0.000 2.031 161 C HN 0.532 nan 8.230 nan 0.000 0.474 162 E N 0.200 120.411 120.200 0.018 0.000 2.153 162 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 162 E C 2.155 178.735 176.600 -0.034 0.000 0.988 162 E CA 0.595 56.993 56.400 -0.005 0.000 0.811 162 E CB -0.272 29.452 29.700 0.040 0.000 0.746 162 E HN 0.534 nan 8.360 nan 0.000 0.466 163 L N 1.147 122.343 121.223 -0.045 0.000 2.056 163 L HA -0.150 4.189 4.340 -0.000 0.000 0.207 163 L C 2.058 178.858 176.870 -0.116 0.000 1.078 163 L CA 1.563 56.366 54.840 -0.063 0.000 0.749 163 L CB -0.387 41.645 42.059 -0.046 0.000 0.901 163 L HN 0.159 nan 8.230 nan 0.000 0.433 164 I N -0.227 120.224 120.570 -0.199 0.000 2.202 164 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 164 I C 2.590 178.638 176.117 -0.114 0.000 1.091 164 I CA 0.923 62.107 61.300 -0.192 0.000 1.368 164 I CB -0.243 37.589 38.000 -0.280 0.000 1.058 164 I HN 0.214 nan 8.210 nan 0.000 0.410 165 L N -0.123 121.041 121.223 -0.098 0.000 2.012 165 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 165 L C 2.713 179.540 176.870 -0.071 0.000 1.073 165 L CA 1.372 56.166 54.840 -0.077 0.000 0.748 165 L CB -0.590 41.419 42.059 -0.082 0.000 0.891 165 L HN 0.164 nan 8.230 nan 0.000 0.431 166 S N -0.369 115.291 115.700 -0.067 0.000 2.368 166 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 166 S C 2.183 176.758 174.600 -0.041 0.000 1.030 166 S CA 1.212 59.383 58.200 -0.048 0.000 0.999 166 S CB -0.356 62.826 63.200 -0.030 0.000 0.844 166 S HN 0.504 nan 8.310 nan 0.000 0.459 167 A N 0.938 123.728 122.820 -0.049 0.000 1.978 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 167 A C 1.871 179.431 177.584 -0.039 0.000 1.170 167 A CA 1.391 53.401 52.037 -0.044 0.000 0.636 167 A CB -0.416 18.549 19.000 -0.057 0.000 0.810 167 A HN 0.611 nan 8.150 nan 0.000 0.448 168 Q N -1.876 117.898 119.800 -0.044 0.000 2.280 168 Q HA 0.311 4.651 4.340 -0.000 0.000 0.201 168 Q C 0.996 176.977 176.000 -0.031 0.000 0.890 168 Q CA 0.249 56.030 55.803 -0.036 0.000 0.947 168 Q CB 0.347 29.062 28.738 -0.038 0.000 1.081 168 Q HN 0.839 nan 8.270 nan 0.000 0.502 169 G N 1.694 110.475 108.800 -0.032 0.000 2.155 169 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.257 169 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.257 169 G C 0.597 175.477 174.900 -0.033 0.000 0.983 169 G CA 0.545 45.629 45.100 -0.027 0.000 0.676 169 G HN 0.327 nan 8.290 nan 0.000 0.528 170 N N -0.578 118.095 118.700 -0.044 0.000 2.373 170 N HA 0.130 4.870 4.740 -0.000 0.000 0.181 170 N C 2.004 177.466 175.510 -0.080 0.000 1.082 170 N CA 0.642 53.663 53.050 -0.049 0.000 0.885 170 N CB 0.054 38.516 38.487 -0.042 0.000 0.977 170 N HN 0.423 nan 8.380 nan 0.000 0.462 171 L N 1.925 123.081 121.223 -0.112 0.000 2.056 171 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 171 L C 2.246 178.961 176.870 -0.258 0.000 1.078 171 L CA 1.716 56.419 54.840 -0.230 0.000 0.749 171 L CB -0.634 41.291 42.059 -0.222 0.000 0.901 171 L HN 0.014 nan 8.230 nan 0.000 0.433 172 E N -0.189 119.951 120.200 -0.099 0.000 2.049 172 E HA -0.266 4.084 4.350 -0.000 0.000 0.198 172 E C 2.101 178.708 176.600 0.012 0.000 1.007 172 E CA 1.936 58.332 56.400 -0.007 0.000 0.809 172 E CB -0.367 29.340 29.700 0.011 0.000 0.749 172 E HN 0.552 nan 8.360 nan 0.000 0.450 173 A N 0.563 123.376 122.820 -0.012 0.000 1.930 173 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 173 A C 2.430 180.020 177.584 0.011 0.000 1.175 173 A CA 1.894 53.932 52.037 0.001 0.000 0.627 173 A CB -0.969 18.024 19.000 -0.011 0.000 0.815 173 A HN 0.420 nan 8.150 nan 0.000 0.443 174 A N -0.817 121.992 122.820 -0.018 0.000 1.933 174 A HA -0.198 4.121 4.320 -0.000 0.000 0.218 174 A C 1.922 179.613 177.584 0.180 0.000 1.175 174 A CA 1.731 53.786 52.037 0.030 0.000 0.628 174 A CB -0.948 18.035 19.000 -0.027 0.000 0.814 174 A HN 0.769 nan 8.150 nan 0.000 0.444 175 H N -0.390 118.757 119.070 0.127 0.000 2.428 175 H HA -0.079 4.477 4.556 -0.000 0.000 0.296 175 H C 2.703 178.123 175.328 0.153 0.000 1.062 175 H CA 1.007 57.156 56.048 0.169 0.000 1.350 175 H CB 0.152 29.968 29.762 0.090 0.000 1.403 175 H HN 0.717 nan 8.280 nan 0.000 0.533 176 S N 0.647 116.463 115.700 0.194 0.000 2.383 176 S HA -0.158 4.312 4.470 -0.000 0.000 0.229 176 S C 2.249 176.868 174.600 0.032 0.000 1.030 176 S CA 1.327 59.584 58.200 0.095 0.000 1.002 176 S CB -0.891 62.339 63.200 0.049 0.000 0.829 176 S HN 0.171 nan 8.310 nan 0.000 0.467 177 V N 0.367 120.256 119.914 -0.042 0.000 2.380 177 V HA -0.203 3.917 4.120 -0.000 0.000 0.251 177 V C 2.128 178.071 176.094 -0.250 0.000 1.063 177 V CA 1.973 64.142 62.300 -0.219 0.000 1.055 177 V CB -1.355 30.205 31.823 -0.438 0.000 0.657 177 V HN 0.603 nan 8.190 nan 0.000 0.455 178 Y N -0.730 119.586 120.300 0.026 0.000 2.529 178 Y HA 0.231 4.780 4.550 -0.000 0.000 0.290 178 Y C 1.936 177.828 175.900 -0.013 0.000 1.177 178 Y CA 0.275 58.378 58.100 0.004 0.000 1.305 178 Y CB -0.360 38.106 38.460 0.010 0.000 1.047 178 Y HN 0.180 nan 8.280 nan 0.000 0.522 179 L N -0.021 121.259 121.223 0.096 0.000 2.270 179 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 179 L C 1.200 178.078 176.870 0.013 0.000 1.104 179 L CA 0.355 55.224 54.840 0.048 0.000 0.804 179 L CB -0.256 41.828 42.059 0.041 0.000 0.937 179 L HN 0.257 nan 8.230 nan 0.000 0.450 180 E N 0.037 120.233 120.200 -0.006 0.000 2.314 180 E HA 0.208 4.558 4.350 -0.000 0.000 0.262 180 E C 0.909 177.474 176.600 -0.058 0.000 1.093 180 E CA 0.003 56.390 56.400 -0.021 0.000 0.908 180 E CB 1.089 30.778 29.700 -0.018 0.000 1.091 180 E HN 0.028 nan 8.360 nan 0.000 0.425 181 G N 0.873 109.630 108.800 -0.071 0.000 2.575 181 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.215 181 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.215 181 G C 0.048 174.695 174.900 -0.422 0.000 1.262 181 G CA 0.979 45.924 45.100 -0.258 0.000 0.807 181 G HN 0.671 nan 8.290 nan 0.000 0.567 182 H N 0.000 119.063 119.070 -0.011 0.000 2.539 182 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 182 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 182 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 182 H HN 0.000 nan 8.280 nan 0.000 0.496