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_K 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 0.000 174.600 174.600 -0.000 0.000 1.055 7 S CA 0.000 58.204 58.200 0.007 0.000 1.107 7 S CB 0.000 63.208 63.200 0.013 0.000 0.593 8 Q N 2.662 122.459 119.800 -0.004 0.000 2.432 8 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 8 Q C 0.980 176.970 176.000 -0.018 0.000 0.945 8 Q CA 1.212 57.009 55.803 -0.010 0.000 0.924 8 Q CB 0.086 28.818 28.738 -0.009 0.000 1.016 8 Q HN 0.830 nan 8.270 nan 0.000 0.503 9 D N 0.331 120.720 120.400 -0.017 0.000 2.117 9 D HA -0.109 4.531 4.640 0.000 0.000 0.198 9 D C 1.975 178.250 176.300 -0.042 0.000 0.982 9 D CA 0.953 54.935 54.000 -0.030 0.000 0.828 9 D CB -0.090 40.695 40.800 -0.024 0.000 0.967 9 D HN 0.292 nan 8.370 nan 0.000 0.464 10 L N -0.306 120.902 121.223 -0.025 0.000 2.093 10 L HA -0.113 4.227 4.340 0.000 0.000 0.208 10 L C 2.577 179.424 176.870 -0.038 0.000 1.085 10 L CA 0.585 55.410 54.840 -0.026 0.000 0.755 10 L CB -0.413 41.649 42.059 0.004 0.000 0.904 10 L HN 0.135 nan 8.230 nan 0.000 0.435 11 M N -0.711 118.870 119.600 -0.031 0.000 2.159 11 M HA -0.198 4.282 4.480 0.000 0.000 0.263 11 M C 2.322 178.597 176.300 -0.042 0.000 1.063 11 M CA 1.609 56.888 55.300 -0.036 0.000 1.110 11 M CB -0.945 31.640 32.600 -0.026 0.000 1.374 11 M HN 0.319 nan 8.290 nan 0.000 0.411 12 Q N 0.202 119.977 119.800 -0.042 0.000 2.084 12 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 12 Q C 2.136 178.102 176.000 -0.056 0.000 0.978 12 Q CA 1.406 57.182 55.803 -0.044 0.000 0.844 12 Q CB -0.329 28.384 28.738 -0.042 0.000 0.898 12 Q HN 0.565 nan 8.270 nan 0.000 0.426 13 R N -0.540 119.915 120.500 -0.074 0.000 2.148 13 R HA -0.064 4.276 4.340 0.000 0.000 0.227 13 R C 2.253 178.511 176.300 -0.070 0.000 1.103 13 R CA 1.024 57.070 56.100 -0.091 0.000 0.983 13 R CB -0.407 29.807 30.300 -0.143 0.000 0.874 13 R HN 0.259 nan 8.270 nan 0.000 0.451 14 G N 1.296 110.054 108.800 -0.070 0.000 2.443 14 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 14 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 14 G C 1.106 175.968 174.900 -0.065 0.000 1.131 14 G CA 0.275 45.326 45.100 -0.081 0.000 0.775 14 G HN 0.224 nan 8.290 nan 0.000 0.547 15 K N 0.549 120.919 120.400 -0.050 0.000 2.020 15 K HA -0.102 4.218 4.320 0.000 0.000 0.212 15 K C 2.761 179.342 176.600 -0.031 0.000 1.050 15 K CA 1.476 57.740 56.287 -0.038 0.000 0.929 15 K CB -0.232 32.249 32.500 -0.032 0.000 0.714 15 K HN 0.273 nan 8.250 nan 0.000 0.443 16 A N 1.009 123.813 122.820 -0.027 0.000 2.169 16 A HA 0.028 4.348 4.320 0.000 0.000 0.212 16 A C 0.599 178.176 177.584 -0.010 0.000 1.153 16 A CA 0.098 52.126 52.037 -0.015 0.000 0.756 16 A CB -0.199 18.795 19.000 -0.010 0.000 0.813 16 A HN 0.108 nan 8.150 nan 0.000 0.471 17 I N 0.972 121.529 120.570 -0.021 0.000 2.828 17 I HA -0.046 4.124 4.170 0.000 0.000 0.292 17 I C 0.806 176.919 176.117 -0.006 0.000 1.206 17 I CA 0.941 62.232 61.300 -0.016 0.000 1.420 17 I CB -0.094 37.875 38.000 -0.051 0.000 1.368 17 I HN 0.298 nan 8.210 nan 0.000 0.556 18 K N 5.065 125.473 120.400 0.014 0.000 2.438 18 K HA 0.265 4.585 4.320 0.000 0.000 0.206 18 K C -0.402 176.224 176.600 0.043 0.000 1.081 18 K CA -0.237 56.064 56.287 0.024 0.000 1.053 18 K CB 0.916 33.431 32.500 0.025 0.000 0.908 18 K HN 0.364 nan 8.250 nan 0.000 0.556 19 L N 0.554 121.805 121.223 0.047 0.000 2.476 19 L HA 0.524 4.864 4.340 0.000 0.000 0.269 19 L C -1.884 175.021 176.870 0.059 0.000 0.965 19 L CA -0.574 54.307 54.840 0.068 0.000 0.845 19 L CB 1.863 43.966 42.059 0.073 0.000 1.259 19 L HN 0.004 nan 8.230 nan 0.000 0.403 20 A N 4.957 127.810 122.820 0.055 0.000 2.303 20 A HA 0.828 5.148 4.320 0.000 0.000 0.320 20 A C -1.234 176.266 177.584 -0.140 0.000 1.192 20 A CA -0.512 51.516 52.037 -0.016 0.000 0.821 20 A CB 1.282 20.282 19.000 0.001 0.000 1.188 20 A HN 0.551 nan 8.150 nan 0.000 0.492 21 V N 2.388 122.124 119.914 -0.297 0.000 2.555 21 V HA 0.618 4.738 4.120 0.000 0.000 0.302 21 V C -0.996 174.565 176.094 -0.887 0.000 1.038 21 V CA -0.365 61.733 62.300 -0.335 0.000 0.887 21 V CB 1.210 33.024 31.823 -0.016 0.000 0.991 21 V HN 0.732 nan 8.190 nan 0.000 0.434 22 F N 1.462 121.208 119.950 -0.340 0.000 2.532 22 F HA 0.526 5.053 4.527 0.000 0.000 0.321 22 F C 0.241 175.843 175.800 -0.330 0.000 1.089 22 F CA -0.702 57.045 58.000 -0.422 0.000 0.926 22 F CB 1.619 40.500 39.000 -0.198 0.000 1.168 22 F HN 0.467 nan 8.300 nan 0.000 0.459 23 D N 0.743 121.052 120.400 -0.152 0.000 2.377 23 D HA 0.348 4.988 4.640 0.000 0.000 0.245 23 D C 0.532 176.882 176.300 0.085 0.000 1.196 23 D CA -0.089 53.933 54.000 0.036 0.000 0.962 23 D CB 1.609 42.457 40.800 0.081 0.000 1.127 23 D HN 0.225 nan 8.370 nan 0.000 0.471 24 V N 0.277 120.252 119.914 0.101 0.000 2.695 24 V HA 0.053 4.173 4.120 0.000 0.000 0.230 24 V C 0.276 176.423 176.094 0.089 0.000 1.110 24 V CA 0.481 62.851 62.300 0.116 0.000 1.159 24 V CB -0.325 31.583 31.823 0.141 0.000 0.875 24 V HN 0.554 nan 8.190 nan 0.000 0.502 25 D N 0.858 121.299 120.400 0.069 0.000 2.371 25 D HA 0.352 4.992 4.640 0.000 0.000 0.256 25 D C 1.098 177.418 176.300 0.034 0.000 1.193 25 D CA 1.337 55.358 54.000 0.035 0.000 0.881 25 D CB 1.140 41.957 40.800 0.028 0.000 1.143 25 D HN 0.590 nan 8.370 nan 0.000 0.473 26 G N 1.323 110.134 108.800 0.019 0.000 2.225 26 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 26 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 26 G C 0.868 175.783 174.900 0.025 0.000 0.988 26 G CA 0.325 45.437 45.100 0.020 0.000 0.625 26 G HN 0.476 nan 8.290 nan 0.000 0.527 27 V N 0.275 120.209 119.914 0.033 0.000 2.870 27 V HA 0.320 4.441 4.120 0.000 0.000 0.232 27 V C 2.422 178.538 176.094 0.036 0.000 1.161 27 V CA 1.301 63.620 62.300 0.030 0.000 1.204 27 V CB -0.162 31.675 31.823 0.025 0.000 1.003 27 V HN 0.237 nan 8.190 nan 0.000 0.499 28 L N 0.984 122.239 121.223 0.053 0.000 2.492 28 L HA 0.128 4.468 4.340 0.000 0.000 0.223 28 L C 1.147 178.088 176.870 0.120 0.000 1.132 28 L CA 0.985 55.877 54.840 0.087 0.000 0.850 28 L CB -0.434 41.708 42.059 0.138 0.000 0.966 28 L HN 0.571 nan 8.230 nan 0.000 0.454 29 T N -4.765 109.809 114.554 0.035 0.000 2.907 29 T HA 0.222 4.572 4.350 0.000 0.000 0.290 29 T C 0.342 175.033 174.700 -0.015 0.000 1.066 29 T CA -0.511 61.560 62.100 -0.048 0.000 1.012 29 T CB 1.925 70.713 68.868 -0.133 0.000 1.184 29 T HN 0.101 nan 8.240 nan 0.000 0.522 30 D N -0.922 119.468 120.400 -0.017 0.000 2.363 30 D HA 0.230 4.870 4.640 0.000 0.000 0.226 30 D C 1.601 177.895 176.300 -0.010 0.000 1.020 30 D CA 0.625 54.623 54.000 -0.004 0.000 0.892 30 D CB -0.681 40.121 40.800 0.003 0.000 0.900 30 D HN 1.308 nan 8.370 nan 0.000 0.531 31 G N 0.055 108.845 108.800 -0.017 0.000 2.175 31 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 31 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 31 G C 0.258 175.132 174.900 -0.044 0.000 0.982 31 G CA -0.218 44.871 45.100 -0.019 0.000 0.641 31 G HN 0.442 nan 8.290 nan 0.000 0.527 32 R N -0.110 120.349 120.500 -0.068 0.000 2.438 32 R HA 0.570 4.910 4.340 0.000 0.000 0.287 32 R C 0.183 176.387 176.300 -0.160 0.000 1.077 32 R CA -0.143 55.858 56.100 -0.165 0.000 1.034 32 R CB 0.531 30.657 30.300 -0.291 0.000 0.993 32 R HN 0.250 nan 8.270 nan 0.000 0.459 33 L N 4.717 125.816 121.223 -0.206 0.000 2.276 33 L HA 0.353 4.693 4.340 0.000 0.000 0.286 33 L C -0.879 175.753 176.870 -0.397 0.000 1.024 33 L CA -0.650 54.040 54.840 -0.249 0.000 0.826 33 L CB 0.732 42.728 42.059 -0.105 0.000 1.211 33 L HN 0.521 nan 8.230 nan 0.000 0.422 34 Y N 3.121 123.155 120.300 -0.442 0.000 2.341 34 Y HA 0.444 4.994 4.550 0.000 0.000 0.340 34 Y C -0.299 175.299 175.900 -0.503 0.000 0.997 34 Y CA -0.302 57.605 58.100 -0.321 0.000 1.149 34 Y CB 0.944 39.277 38.460 -0.211 0.000 1.171 34 Y HN 0.314 nan 8.280 nan 0.000 0.494 35 F N 3.197 123.206 119.950 0.097 0.000 2.507 35 F HA 0.534 5.061 4.527 0.000 0.000 0.325 35 F C -0.056 175.775 175.800 0.053 0.000 1.116 35 F CA -1.047 56.988 58.000 0.059 0.000 0.930 35 F CB 1.384 40.399 39.000 0.025 0.000 1.146 35 F HN 0.307 nan 8.300 nan 0.000 0.447 36 M N 1.514 121.244 119.600 0.217 0.000 2.371 36 M HA 0.279 4.759 4.480 0.000 0.000 0.301 36 M C 1.291 177.661 176.300 0.116 0.000 1.173 36 M CA -0.426 54.953 55.300 0.132 0.000 1.020 36 M CB 1.002 33.653 32.600 0.085 0.000 1.490 36 M HN 0.692 nan 8.290 nan 0.000 0.485 37 E N 0.963 121.208 120.200 0.074 0.000 2.130 37 E HA -0.243 4.107 4.350 0.000 0.000 0.196 37 E C 0.950 177.577 176.600 0.045 0.000 0.998 37 E CA 1.649 58.080 56.400 0.051 0.000 0.806 37 E CB 0.011 29.732 29.700 0.035 0.000 0.738 37 E HN 0.695 nan 8.360 nan 0.000 0.459 38 D N -1.435 118.995 120.400 0.050 0.000 2.349 38 D HA -0.005 4.635 4.640 0.000 0.000 0.224 38 D C 1.223 177.556 176.300 0.056 0.000 1.029 38 D CA 0.862 54.888 54.000 0.043 0.000 0.879 38 D CB 0.273 41.096 40.800 0.037 0.000 0.906 38 D HN 0.253 nan 8.370 nan 0.000 0.528 39 G N 0.058 108.908 108.800 0.084 0.000 2.195 39 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 39 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 39 G C 0.445 175.452 174.900 0.179 0.000 0.984 39 G CA 0.388 45.556 45.100 0.112 0.000 0.633 39 G HN 0.834 nan 8.290 nan 0.000 0.525 40 S N -0.090 115.690 115.700 0.133 0.000 2.614 40 S HA 0.654 5.124 4.470 0.000 0.000 0.265 40 S C -0.040 174.628 174.600 0.113 0.000 1.303 40 S CA 0.012 58.277 58.200 0.109 0.000 1.000 40 S CB 1.980 65.216 63.200 0.060 0.000 0.935 40 S HN 0.491 nan 8.310 nan 0.000 0.551 41 E N 0.151 120.371 120.200 0.034 0.000 2.221 41 E HA 0.616 4.966 4.350 0.000 0.000 0.268 41 E C -0.858 175.684 176.600 -0.097 0.000 0.933 41 E CA -0.678 55.664 56.400 -0.097 0.000 0.809 41 E CB 1.664 31.268 29.700 -0.160 0.000 1.190 41 E HN 0.575 nan 8.360 nan 0.000 0.406 42 I N 1.508 121.992 120.570 -0.142 0.000 2.569 42 I HA 0.396 4.566 4.170 0.000 0.000 0.296 42 I C -0.451 175.510 176.117 -0.260 0.000 1.028 42 I CA -0.766 60.415 61.300 -0.199 0.000 1.082 42 I CB 1.714 39.548 38.000 -0.276 0.000 1.264 42 I HN 0.207 nan 8.210 nan 0.000 0.429 43 K N 2.946 123.159 120.400 -0.312 0.000 2.426 43 K HA 0.602 4.922 4.320 0.000 0.000 0.251 43 K C -0.979 175.273 176.600 -0.579 0.000 0.941 43 K CA -0.800 55.241 56.287 -0.411 0.000 0.808 43 K CB 2.682 34.939 32.500 -0.406 0.000 1.265 43 K HN 0.707 nan 8.250 nan 0.000 0.432 44 T N -0.766 113.417 114.554 -0.619 0.000 2.829 44 T HA 0.668 5.018 4.350 0.000 0.000 0.280 44 T C -0.477 173.820 174.700 -0.672 0.000 0.999 44 T CA -0.622 61.172 62.100 -0.510 0.000 0.983 44 T CB 0.389 69.094 68.868 -0.271 0.000 0.968 44 T HN 0.244 nan 8.240 nan 0.000 0.446 45 F N 1.070 120.980 119.950 -0.065 0.000 2.671 45 F HA 0.618 5.145 4.527 0.000 0.000 0.373 45 F C 0.559 176.327 175.800 -0.053 0.000 1.122 45 F CA -1.383 56.581 58.000 -0.060 0.000 1.082 45 F CB 1.415 40.372 39.000 -0.073 0.000 1.399 45 F HN 0.639 nan 8.300 nan 0.000 0.509 46 N N -0.460 118.339 118.700 0.164 0.000 2.296 46 N HA 0.105 4.845 4.740 0.000 0.000 0.294 46 N C 0.203 175.736 175.510 0.039 0.000 1.033 46 N CA 0.051 53.140 53.050 0.066 0.000 0.839 46 N CB 2.154 40.667 38.487 0.043 0.000 1.395 46 N HN 0.696 nan 8.380 nan 0.000 0.479 47 T N 3.036 117.601 114.554 0.018 0.000 2.821 47 T HA 0.014 4.364 4.350 0.000 0.000 0.267 47 T C 1.968 176.661 174.700 -0.012 0.000 1.046 47 T CA 1.029 63.129 62.100 -0.001 0.000 1.139 47 T CB -0.073 68.790 68.868 -0.007 0.000 0.871 47 T HN 0.525 nan 8.240 nan 0.000 0.454 48 L N 0.690 121.910 121.223 -0.006 0.000 2.012 48 L HA -0.114 4.226 4.340 0.000 0.000 0.210 48 L C 2.651 179.519 176.870 -0.004 0.000 1.073 48 L CA 1.671 56.507 54.840 -0.006 0.000 0.748 48 L CB -0.582 41.480 42.059 0.004 0.000 0.891 48 L HN 0.252 nan 8.230 nan 0.000 0.431 49 D N 0.052 120.449 120.400 -0.005 0.000 2.104 49 D HA -0.159 4.481 4.640 0.000 0.000 0.194 49 D C 2.072 178.334 176.300 -0.062 0.000 0.994 49 D CA 1.600 55.583 54.000 -0.028 0.000 0.830 49 D CB -0.431 40.343 40.800 -0.044 0.000 0.959 49 D HN 0.374 nan 8.370 nan 0.000 0.452 50 G N 0.599 109.361 108.800 -0.064 0.000 2.446 50 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 50 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 50 G C 1.608 176.479 174.900 -0.048 0.000 1.168 50 G CA 1.154 46.205 45.100 -0.082 0.000 0.771 50 G HN 0.274 nan 8.290 nan 0.000 0.551 51 Q N 0.703 120.487 119.800 -0.028 0.000 2.096 51 Q HA 0.048 4.388 4.340 0.000 0.000 0.204 51 Q C 2.525 178.532 176.000 0.011 0.000 0.982 51 Q CA 2.227 58.024 55.803 -0.009 0.000 0.850 51 Q CB -0.990 27.733 28.738 -0.026 0.000 0.901 51 Q HN 0.307 nan 8.270 nan 0.000 0.422 52 G N 0.538 109.346 108.800 0.013 0.000 2.440 52 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 52 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 52 G C 1.451 176.380 174.900 0.050 0.000 1.154 52 G CA 1.040 46.165 45.100 0.042 0.000 0.767 52 G HN 0.429 nan 8.290 nan 0.000 0.552 53 I N 0.266 120.844 120.570 0.013 0.000 2.202 53 I HA -0.128 4.042 4.170 0.000 0.000 0.242 53 I C 2.799 178.934 176.117 0.030 0.000 1.091 53 I CA 1.116 62.428 61.300 0.020 0.000 1.368 53 I CB -0.169 37.775 38.000 -0.093 0.000 1.058 53 I HN 0.110 nan 8.210 nan 0.000 0.410 54 K N 0.373 120.779 120.400 0.009 0.000 2.113 54 K HA -0.193 4.127 4.320 0.000 0.000 0.208 54 K C 2.148 178.772 176.600 0.039 0.000 1.047 54 K CA 1.558 57.857 56.287 0.019 0.000 0.928 54 K CB -0.163 32.348 32.500 0.018 0.000 0.716 54 K HN 0.318 nan 8.250 nan 0.000 0.446 55 M N 0.159 119.789 119.600 0.050 0.000 2.156 55 M HA -0.132 4.348 4.480 0.000 0.000 0.264 55 M C 2.224 178.547 176.300 0.039 0.000 1.067 55 M CA 0.968 56.300 55.300 0.054 0.000 1.131 55 M CB -0.237 32.403 32.600 0.065 0.000 1.368 55 M HN 0.107 nan 8.290 nan 0.000 0.416 56 L N 1.047 122.299 121.223 0.048 0.000 2.012 56 L HA -0.177 4.163 4.340 0.000 0.000 0.210 56 L C 2.121 179.019 176.870 0.048 0.000 1.073 56 L CA 1.893 56.761 54.840 0.048 0.000 0.748 56 L CB -0.568 41.545 42.059 0.091 0.000 0.891 56 L HN 0.215 nan 8.230 nan 0.000 0.431 57 I N -0.428 120.177 120.570 0.058 0.000 2.208 57 I HA -0.323 3.847 4.170 0.000 0.000 0.245 57 I C 2.478 178.614 176.117 0.032 0.000 1.097 57 I CA 1.307 62.638 61.300 0.050 0.000 1.363 57 I CB -0.540 37.486 38.000 0.043 0.000 1.051 57 I HN 0.391 nan 8.210 nan 0.000 0.413 58 A N 0.181 123.018 122.820 0.027 0.000 2.067 58 A HA -0.165 4.155 4.320 0.000 0.000 0.219 58 A C 2.329 179.920 177.584 0.013 0.000 1.158 58 A CA 1.647 53.695 52.037 0.019 0.000 0.661 58 A CB -0.604 18.409 19.000 0.021 0.000 0.801 58 A HN 0.528 nan 8.150 nan 0.000 0.452 59 S N -1.956 113.752 115.700 0.012 0.000 2.607 59 S HA 0.356 4.826 4.470 0.000 0.000 0.224 59 S C 1.385 175.988 174.600 0.005 0.000 0.969 59 S CA 1.126 59.327 58.200 0.002 0.000 0.927 59 S CB -0.256 62.940 63.200 -0.007 0.000 0.772 59 S HN 1.828 nan 8.310 nan 0.000 0.533 60 G N -0.129 108.679 108.800 0.014 0.000 2.195 60 G HA2 -0.215 3.745 3.960 0.000 0.000 0.224 60 G HA3 -0.215 3.745 3.960 0.000 0.000 0.224 60 G C -0.020 174.896 174.900 0.027 0.000 0.990 60 G CA -0.135 44.976 45.100 0.018 0.000 0.639 60 G HN 0.652 nan 8.290 nan 0.000 0.514 61 V N 2.080 122.011 119.914 0.029 0.000 2.455 61 V HA 0.557 4.677 4.120 0.000 0.000 0.273 61 V C 1.154 177.289 176.094 0.068 0.000 1.045 61 V CA 0.635 62.959 62.300 0.039 0.000 0.976 61 V CB 1.275 33.112 31.823 0.024 0.000 0.993 61 V HN 0.396 nan 8.190 nan 0.000 0.475 62 T N 4.342 118.947 114.554 0.086 0.000 2.899 62 T HA 0.479 4.829 4.350 0.000 0.000 0.295 62 T C 0.178 174.974 174.700 0.160 0.000 1.033 62 T CA -0.058 62.117 62.100 0.125 0.000 1.084 62 T CB 0.777 69.741 68.868 0.160 0.000 0.979 62 T HN 0.999 nan 8.240 nan 0.000 0.532 63 T N 0.328 114.999 114.554 0.195 0.000 2.924 63 T HA 0.852 5.202 4.350 0.000 0.000 0.291 63 T C -0.800 174.067 174.700 0.278 0.000 1.045 63 T CA -0.802 61.442 62.100 0.241 0.000 1.015 63 T CB 1.729 70.763 68.868 0.276 0.000 1.103 63 T HN 0.907 nan 8.240 nan 0.000 0.496 64 A N 1.353 124.344 122.820 0.285 0.000 2.594 64 A HA 0.787 5.107 4.320 0.000 0.000 0.295 64 A C -1.346 176.405 177.584 0.278 0.000 1.071 64 A CA -0.991 51.220 52.037 0.291 0.000 0.685 64 A CB 1.250 20.441 19.000 0.319 0.000 1.285 64 A HN 0.912 nan 8.150 nan 0.000 0.405 65 I N 1.280 121.995 120.570 0.241 0.000 2.474 65 I HA 0.494 4.664 4.170 0.000 0.000 0.294 65 I C -0.930 175.353 176.117 0.277 0.000 1.005 65 I CA -0.458 60.972 61.300 0.218 0.000 1.113 65 I CB 1.841 39.925 38.000 0.140 0.000 1.289 65 I HN 0.485 nan 8.210 nan 0.000 0.436 66 I N 4.951 125.672 120.570 0.251 0.000 2.448 66 I HA 0.298 4.468 4.170 0.000 0.000 0.281 66 I C -0.432 175.816 176.117 0.220 0.000 1.027 66 I CA -0.188 61.282 61.300 0.283 0.000 1.111 66 I CB 1.769 39.948 38.000 0.298 0.000 1.236 66 I HN 0.446 nan 8.210 nan 0.000 0.452 67 S N 3.164 118.979 115.700 0.192 0.000 2.526 67 S HA 0.609 5.079 4.470 0.000 0.000 0.293 67 S C 0.841 175.518 174.600 0.129 0.000 1.092 67 S CA -0.317 57.972 58.200 0.149 0.000 0.980 67 S CB 1.834 65.113 63.200 0.132 0.000 1.048 67 S HN 0.776 nan 8.310 nan 0.000 0.483 68 G N 2.894 111.758 108.800 0.106 0.000 2.712 68 G HA2 0.157 4.117 3.960 0.000 0.000 0.212 68 G HA3 0.157 4.117 3.960 0.000 0.000 0.212 68 G C 0.589 175.538 174.900 0.082 0.000 1.142 68 G CA 0.013 45.165 45.100 0.086 0.000 0.789 68 G HN 0.614 nan 8.290 nan 0.000 0.535 69 R N -0.725 119.828 120.500 0.088 0.000 2.705 69 R HA 0.717 5.057 4.340 0.000 0.000 0.246 69 R C -0.695 175.657 176.300 0.087 0.000 1.142 69 R CA -0.688 55.463 56.100 0.085 0.000 1.114 69 R CB 1.078 31.428 30.300 0.084 0.000 1.256 69 R HN 0.031 nan 8.270 nan 0.000 0.536 70 K N 0.379 120.827 120.400 0.081 0.000 2.565 70 K HA 0.275 4.595 4.320 0.000 0.000 0.251 70 K C -1.838 174.803 176.600 0.068 0.000 0.956 70 K CA -0.310 56.022 56.287 0.075 0.000 0.809 70 K CB 2.289 34.832 32.500 0.072 0.000 1.267 70 K HN 0.588 nan 8.250 nan 0.000 0.438 71 T N 1.522 116.113 114.554 0.062 0.000 2.886 71 T HA 0.473 4.823 4.350 0.000 0.000 0.330 71 T C 0.198 174.927 174.700 0.048 0.000 1.488 71 T CA 0.165 62.298 62.100 0.055 0.000 1.054 71 T CB 1.463 70.362 68.868 0.051 0.000 1.348 71 T HN 0.589 nan 8.240 nan 0.000 0.489 72 A N 3.089 125.932 122.820 0.038 0.000 2.015 72 A HA 0.149 4.469 4.320 0.000 0.000 0.219 72 A C 2.125 179.729 177.584 0.034 0.000 1.163 72 A CA 1.283 53.337 52.037 0.028 0.000 0.646 72 A CB -0.821 18.192 19.000 0.021 0.000 0.806 72 A HN 0.851 nan 8.150 nan 0.000 0.448 73 I N -0.487 120.115 120.570 0.053 0.000 2.194 73 I HA -0.254 3.917 4.170 0.000 0.000 0.246 73 I C 2.254 178.444 176.117 0.123 0.000 1.093 73 I CA 1.305 62.660 61.300 0.091 0.000 1.355 73 I CB -0.409 37.652 38.000 0.102 0.000 1.046 73 I HN 0.162 nan 8.210 nan 0.000 0.413 74 V N 0.417 120.403 119.914 0.121 0.000 2.379 74 V HA -0.242 3.878 4.120 0.000 0.000 0.245 74 V C 2.468 178.552 176.094 -0.016 0.000 1.044 74 V CA 1.801 64.155 62.300 0.091 0.000 1.036 74 V CB -0.557 31.334 31.823 0.115 0.000 0.664 74 V HN 0.443 nan 8.190 nan 0.000 0.453 75 E N 0.304 120.501 120.200 -0.006 0.000 2.070 75 E HA -0.306 4.044 4.350 0.000 0.000 0.197 75 E C 2.456 179.022 176.600 -0.057 0.000 1.004 75 E CA 1.825 58.204 56.400 -0.035 0.000 0.805 75 E CB -0.105 29.582 29.700 -0.021 0.000 0.744 75 E HN 0.440 nan 8.360 nan 0.000 0.451 76 R N 0.134 120.608 120.500 -0.043 0.000 2.070 76 R HA -0.180 4.160 4.340 0.000 0.000 0.233 76 R C 2.531 178.768 176.300 -0.106 0.000 1.137 76 R CA 1.694 57.761 56.100 -0.055 0.000 0.945 76 R CB -0.162 30.123 30.300 -0.026 0.000 0.845 76 R HN -0.041 nan 8.270 nan 0.000 0.430 77 R N 0.708 121.110 120.500 -0.163 0.000 2.094 77 R HA -0.112 4.228 4.340 0.000 0.000 0.239 77 R C 1.980 178.105 176.300 -0.291 0.000 1.137 77 R CA 2.164 58.062 56.100 -0.337 0.000 0.943 77 R CB -0.895 28.930 30.300 -0.791 0.000 0.850 77 R HN 0.346 nan 8.270 nan 0.000 0.433 78 A N 0.488 123.169 122.820 -0.233 0.000 1.940 78 A HA -0.211 4.109 4.320 0.000 0.000 0.219 78 A C 2.175 179.679 177.584 -0.133 0.000 1.176 78 A CA 1.865 53.798 52.037 -0.173 0.000 0.631 78 A CB -0.589 18.339 19.000 -0.121 0.000 0.814 78 A HN 0.448 nan 8.150 nan 0.000 0.446 79 K N 0.117 120.447 120.400 -0.117 0.000 2.062 79 K HA -0.122 4.198 4.320 0.000 0.000 0.205 79 K C 2.294 178.842 176.600 -0.088 0.000 1.051 79 K CA 1.577 57.809 56.287 -0.092 0.000 0.941 79 K CB -0.182 32.272 32.500 -0.076 0.000 0.719 79 K HN 0.609 nan 8.250 nan 0.000 0.440 80 S N 0.435 116.075 115.700 -0.100 0.000 2.447 80 S HA -0.061 4.409 4.470 0.000 0.000 0.233 80 S C 1.797 176.341 174.600 -0.092 0.000 1.006 80 S CA 0.662 58.809 58.200 -0.089 0.000 0.957 80 S CB -0.235 62.909 63.200 -0.092 0.000 0.773 80 S HN 0.307 nan 8.310 nan 0.000 0.507 81 L N 0.541 121.693 121.223 -0.117 0.000 2.529 81 L HA 0.325 4.665 4.340 0.000 0.000 0.223 81 L C 1.864 178.692 176.870 -0.071 0.000 1.113 81 L CA 0.414 55.191 54.840 -0.105 0.000 0.861 81 L CB -0.544 41.423 42.059 -0.152 0.000 1.012 81 L HN 0.587 nan 8.230 nan 0.000 0.461 82 G N 1.012 109.770 108.800 -0.070 0.000 2.136 82 G HA2 -0.260 3.700 3.960 0.000 0.000 0.242 82 G HA3 -0.260 3.700 3.960 0.000 0.000 0.242 82 G C 0.282 175.153 174.900 -0.048 0.000 0.989 82 G CA -0.351 44.717 45.100 -0.054 0.000 0.682 82 G HN 0.250 nan 8.290 nan 0.000 0.522 83 I N 0.685 121.222 120.570 -0.056 0.000 2.668 83 I HA 0.060 4.230 4.170 0.000 0.000 0.285 83 I C 1.528 177.602 176.117 -0.071 0.000 1.168 83 I CA -0.053 61.231 61.300 -0.027 0.000 1.424 83 I CB 0.764 38.752 38.000 -0.021 0.000 1.377 83 I HN 0.066 nan 8.210 nan 0.000 0.560 84 E N 4.752 124.899 120.200 -0.088 0.000 2.086 84 E HA 0.007 4.357 4.350 0.000 0.000 0.190 84 E C 0.211 176.535 176.600 -0.460 0.000 0.975 84 E CA 1.094 57.322 56.400 -0.287 0.000 0.813 84 E CB 0.269 29.750 29.700 -0.364 0.000 0.768 84 E HN 0.518 nan 8.360 nan 0.000 0.457 85 H N -0.077 118.977 119.070 -0.028 0.000 2.539 85 H HA 0.362 4.918 4.556 0.000 0.000 0.332 85 H C -0.644 174.554 175.328 -0.217 0.000 1.031 85 H CA -0.755 55.219 56.048 -0.125 0.000 1.206 85 H CB 1.632 31.439 29.762 0.075 0.000 1.446 85 H HN -0.043 nan 8.280 nan 0.000 0.496 86 L N 4.063 125.044 121.223 -0.404 0.000 2.362 86 L HA 0.487 4.828 4.340 0.000 0.000 0.275 86 L C -1.795 174.690 176.870 -0.641 0.000 0.998 86 L CA -0.526 54.121 54.840 -0.322 0.000 0.820 86 L CB 0.939 42.888 42.059 -0.183 0.000 1.270 86 L HN 0.334 nan 8.230 nan 0.000 0.415 87 F N 3.510 123.517 119.950 0.095 0.000 2.612 87 F HA 0.569 5.096 4.527 0.000 0.000 0.332 87 F C 0.022 175.869 175.800 0.078 0.000 1.167 87 F CA -0.440 57.610 58.000 0.084 0.000 0.970 87 F CB 1.765 40.818 39.000 0.088 0.000 1.234 87 F HN 0.450 nan 8.300 nan 0.000 0.453 88 Q N 0.575 120.498 119.800 0.204 0.000 2.306 88 Q HA 0.602 4.942 4.340 0.000 0.000 0.269 88 Q C 0.746 176.827 176.000 0.136 0.000 1.053 88 Q CA -0.738 55.153 55.803 0.147 0.000 0.879 88 Q CB 2.125 30.922 28.738 0.098 0.000 1.344 88 Q HN 0.936 nan 8.270 nan 0.000 0.464 89 G N 1.408 110.273 108.800 0.109 0.000 2.258 89 G HA2 -0.259 3.701 3.960 0.000 0.000 0.274 89 G HA3 -0.259 3.701 3.960 0.000 0.000 0.274 89 G C -0.321 174.631 174.900 0.087 0.000 1.021 89 G CA 0.185 45.338 45.100 0.090 0.000 0.798 89 G HN 0.251 nan 8.290 nan 0.000 0.507 90 R N 0.006 120.565 120.500 0.099 0.000 2.320 90 R HA 0.376 4.716 4.340 0.000 0.000 0.319 90 R C 0.464 176.802 176.300 0.064 0.000 0.969 90 R CA -0.823 55.324 56.100 0.078 0.000 0.857 90 R CB 1.272 31.626 30.300 0.089 0.000 1.160 90 R HN 0.213 nan 8.270 nan 0.000 0.491 91 E N 1.038 121.264 120.200 0.043 0.000 2.385 91 E HA -0.050 4.300 4.350 0.000 0.000 0.194 91 E C -0.111 176.497 176.600 0.012 0.000 1.013 91 E CA 0.548 56.968 56.400 0.033 0.000 0.866 91 E CB 0.451 30.168 29.700 0.027 0.000 0.832 91 E HN 0.503 nan 8.360 nan 0.000 0.500 92 D N 1.204 121.607 120.400 0.004 0.000 2.688 92 D HA 0.014 4.654 4.640 0.000 0.000 0.228 92 D C 0.676 176.958 176.300 -0.030 0.000 1.116 92 D CA -0.098 53.893 54.000 -0.015 0.000 1.023 92 D CB 0.168 40.959 40.800 -0.016 0.000 1.100 92 D HN -0.030 nan 8.370 nan 0.000 0.487 93 K N 0.018 120.399 120.400 -0.031 0.000 2.147 93 K HA -0.131 4.189 4.320 0.000 0.000 0.205 93 K C 1.708 178.261 176.600 -0.077 0.000 1.049 93 K CA 0.362 56.626 56.287 -0.038 0.000 0.936 93 K CB 0.021 32.501 32.500 -0.033 0.000 0.722 93 K HN 0.182 nan 8.250 nan 0.000 0.446 94 L N 1.142 122.313 121.223 -0.087 0.000 2.093 94 L HA -0.114 4.226 4.340 0.000 0.000 0.208 94 L C 2.040 178.883 176.870 -0.045 0.000 1.085 94 L CA 1.308 56.097 54.840 -0.084 0.000 0.755 94 L CB -0.208 41.800 42.059 -0.085 0.000 0.904 94 L HN -0.131 nan 8.230 nan 0.000 0.435 95 V N -1.474 118.411 119.914 -0.049 0.000 2.270 95 V HA -0.242 3.878 4.120 0.000 0.000 0.245 95 V C 2.482 178.521 176.094 -0.092 0.000 1.043 95 V CA 1.581 63.851 62.300 -0.049 0.000 1.014 95 V CB -0.363 31.434 31.823 -0.042 0.000 0.645 95 V HN 0.273 nan 8.190 nan 0.000 0.447 96 V N -0.167 119.663 119.914 -0.140 0.000 2.392 96 V HA -0.253 3.867 4.120 0.000 0.000 0.249 96 V C 2.343 178.259 176.094 -0.296 0.000 1.059 96 V CA 2.213 64.339 62.300 -0.290 0.000 1.051 96 V CB -0.515 31.098 31.823 -0.351 0.000 0.658 96 V HN 0.522 nan 8.190 nan 0.000 0.455 97 L N -0.068 121.068 121.223 -0.144 0.000 2.131 97 L HA -0.055 4.285 4.340 0.000 0.000 0.206 97 L C 2.034 178.901 176.870 -0.004 0.000 1.087 97 L CA 1.854 56.658 54.840 -0.059 0.000 0.767 97 L CB -0.769 41.291 42.059 0.002 0.000 0.917 97 L HN 0.256 nan 8.230 nan 0.000 0.441 98 D N -0.057 120.354 120.400 0.017 0.000 2.123 98 D HA -0.240 4.400 4.640 0.000 0.000 0.196 98 D C 2.073 178.355 176.300 -0.031 0.000 0.992 98 D CA 1.407 55.425 54.000 0.030 0.000 0.833 98 D CB -0.023 40.799 40.800 0.037 0.000 0.954 98 D HN 0.392 nan 8.370 nan 0.000 0.455 99 K N 0.172 120.531 120.400 -0.068 0.000 2.026 99 K HA -0.136 4.184 4.320 0.000 0.000 0.208 99 K C 2.137 178.697 176.600 -0.067 0.000 1.048 99 K CA 0.645 56.889 56.287 -0.073 0.000 0.929 99 K CB -0.190 32.249 32.500 -0.102 0.000 0.713 99 K HN -0.001 nan 8.250 nan 0.000 0.439 100 L N 1.492 122.652 121.223 -0.105 0.000 2.017 100 L HA -0.126 4.214 4.340 0.000 0.000 0.208 100 L C 1.997 178.832 176.870 -0.058 0.000 1.073 100 L CA 1.477 56.271 54.840 -0.077 0.000 0.745 100 L CB -0.355 41.647 42.059 -0.097 0.000 0.894 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 L N -0.683 120.517 121.223 -0.039 0.000 2.042 101 L HA -0.247 4.093 4.340 0.000 0.000 0.210 101 L C 2.677 179.521 176.870 -0.042 0.000 1.076 101 L CA 1.341 56.164 54.840 -0.029 0.000 0.749 101 L CB -1.023 41.028 42.059 -0.013 0.000 0.893 101 L HN 0.420 nan 8.230 nan 0.000 0.432 102 A N -0.127 122.666 122.820 -0.045 0.000 1.902 102 A HA -0.264 4.056 4.320 0.000 0.000 0.217 102 A C 2.294 179.866 177.584 -0.021 0.000 1.181 102 A CA 1.899 53.912 52.037 -0.040 0.000 0.623 102 A CB -0.546 18.432 19.000 -0.036 0.000 0.818 102 A HN 0.528 nan 8.150 nan 0.000 0.443 103 E N -0.199 119.995 120.200 -0.011 0.000 2.150 103 E HA -0.102 4.248 4.350 0.000 0.000 0.193 103 E C 1.546 178.153 176.600 0.012 0.000 0.985 103 E CA 0.888 57.294 56.400 0.010 0.000 0.814 103 E CB -0.152 29.566 29.700 0.031 0.000 0.752 103 E HN 0.610 nan 8.360 nan 0.000 0.466 104 L N 0.304 121.524 121.223 -0.005 0.000 2.592 104 L HA 0.057 4.397 4.340 0.000 0.000 0.227 104 L C 0.202 177.074 176.870 0.004 0.000 1.127 104 L CA 0.044 54.887 54.840 0.005 0.000 0.884 104 L CB 0.290 42.339 42.059 -0.017 0.000 1.065 104 L HN 0.129 nan 8.230 nan 0.000 0.457 105 Q N -0.084 119.711 119.800 -0.008 0.000 2.493 105 Q HA -0.152 4.188 4.340 0.000 0.000 0.278 105 Q C -0.601 175.389 176.000 -0.017 0.000 1.216 105 Q CA 0.924 56.719 55.803 -0.013 0.000 0.875 105 Q CB -2.240 26.497 28.738 -0.003 0.000 1.262 105 Q HN 0.443 nan 8.270 nan 0.000 0.468 106 L N -0.907 120.302 121.223 -0.023 0.000 2.319 106 L HA 0.881 5.221 4.340 0.000 0.000 0.267 106 L C 1.059 177.902 176.870 -0.046 0.000 1.011 106 L CA -0.701 54.129 54.840 -0.017 0.000 0.818 106 L CB 1.853 43.916 42.059 0.007 0.000 1.316 106 L HN 0.128 nan 8.230 nan 0.000 0.432 107 G N -1.115 107.663 108.800 -0.036 0.000 2.491 107 G HA2 0.316 4.276 3.960 0.000 0.000 0.327 107 G HA3 0.316 4.276 3.960 0.000 0.000 0.327 107 G C -0.018 174.901 174.900 0.033 0.000 1.189 107 G CA -0.218 44.836 45.100 -0.077 0.000 0.956 107 G HN 0.455 nan 8.290 nan 0.000 0.491 108 Y N 0.544 120.846 120.300 0.004 0.000 2.151 108 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 108 Y C 2.956 178.869 175.900 0.021 0.000 1.166 108 Y CA 1.660 59.767 58.100 0.012 0.000 1.163 108 Y CB -0.125 38.342 38.460 0.011 0.000 0.974 108 Y HN 0.641 nan 8.280 nan 0.000 0.511 109 E N 0.611 120.915 120.200 0.174 0.000 2.401 109 E HA -0.210 4.140 4.350 0.000 0.000 0.199 109 E C 0.860 177.498 176.600 0.064 0.000 1.023 109 E CA 1.049 57.505 56.400 0.093 0.000 0.859 109 E CB -0.583 29.149 29.700 0.054 0.000 0.780 109 E HN 0.591 nan 8.360 nan 0.000 0.523 110 Q N 0.592 120.435 119.800 0.071 0.000 2.246 110 Q HA 0.234 4.574 4.340 0.000 0.000 0.202 110 Q C -0.451 175.588 176.000 0.065 0.000 0.883 110 Q CA -0.130 55.702 55.803 0.049 0.000 0.952 110 Q CB 1.162 29.921 28.738 0.034 0.000 1.078 110 Q HN 0.021 nan 8.270 nan 0.000 0.493 111 V N 0.590 120.562 119.914 0.097 0.000 2.555 111 V HA 0.697 4.817 4.120 0.000 0.000 0.302 111 V C -0.493 175.674 176.094 0.122 0.000 1.038 111 V CA -0.866 61.502 62.300 0.114 0.000 0.887 111 V CB 1.688 33.603 31.823 0.153 0.000 0.991 111 V HN 0.151 nan 8.190 nan 0.000 0.434 112 A N 4.064 126.963 122.820 0.131 0.000 2.350 112 A HA 0.877 5.197 4.320 0.000 0.000 0.324 112 A C -1.650 176.111 177.584 0.296 0.000 1.118 112 A CA -0.545 51.621 52.037 0.214 0.000 0.783 112 A CB 1.294 20.358 19.000 0.106 0.000 1.236 112 A HN 0.873 nan 8.150 nan 0.000 0.457 113 Y N 1.225 121.629 120.300 0.173 0.000 2.433 113 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 113 Y C -1.507 174.228 175.900 -0.276 0.000 1.026 113 Y CA -0.816 57.242 58.100 -0.070 0.000 1.037 113 Y CB 1.958 40.383 38.460 -0.058 0.000 1.245 113 Y HN 0.659 nan 8.280 nan 0.000 0.443 114 L N 5.945 126.634 121.223 -0.890 0.000 2.294 114 L HA 0.859 5.199 4.340 0.000 0.000 0.283 114 L C -0.282 176.359 176.870 -0.383 0.000 1.015 114 L CA 0.090 54.473 54.840 -0.761 0.000 0.831 114 L CB 0.892 42.211 42.059 -1.234 0.000 1.217 114 L HN 0.753 nan 8.230 nan 0.000 0.420 115 G N 2.437 111.229 108.800 -0.014 0.000 3.042 115 G HA2 0.503 4.463 3.960 0.000 0.000 0.278 115 G HA3 0.503 4.463 3.960 0.000 0.000 0.278 115 G C -0.462 174.477 174.900 0.065 0.000 1.371 115 G CA 0.246 45.428 45.100 0.137 0.000 1.009 115 G HN 0.602 nan 8.290 nan 0.000 0.523 116 D N -2.142 118.306 120.400 0.079 0.000 2.292 116 D HA 0.104 4.745 4.640 0.000 0.000 0.322 116 D C -0.725 175.606 176.300 0.053 0.000 1.087 116 D CA 0.104 54.135 54.000 0.052 0.000 0.857 116 D CB 1.090 41.916 40.800 0.043 0.000 1.445 116 D HN 0.255 nan 8.370 nan 0.000 0.528 117 D N -0.241 120.195 120.400 0.061 0.000 2.664 117 D HA 0.343 4.983 4.640 0.000 0.000 0.292 117 D C 1.455 177.783 176.300 0.046 0.000 1.214 117 D CA -0.639 53.392 54.000 0.052 0.000 0.932 117 D CB 1.802 42.629 40.800 0.045 0.000 1.420 117 D HN -0.138 nan 8.370 nan 0.000 0.471 118 L N 0.674 121.922 121.223 0.042 0.000 2.043 118 L HA -0.106 4.234 4.340 0.000 0.000 0.212 118 L C -0.798 176.077 176.870 0.008 0.000 1.075 118 L CA 1.348 56.209 54.840 0.035 0.000 0.752 118 L CB -1.181 40.891 42.059 0.021 0.000 0.891 118 L HN 0.357 nan 8.230 nan 0.000 0.432 119 P HA -0.112 nan 4.420 nan 0.000 0.228 119 P C 0.620 177.902 177.300 -0.031 0.000 1.151 119 P CA 1.132 64.229 63.100 -0.005 0.000 0.770 119 P CB -0.011 31.700 31.700 0.018 0.000 0.786 120 D N -1.411 118.975 120.400 -0.022 0.000 2.333 120 D HA -0.013 4.627 4.640 0.000 0.000 0.208 120 D C 1.740 177.922 176.300 -0.197 0.000 0.984 120 D CA 0.213 54.157 54.000 -0.095 0.000 0.873 120 D CB -0.240 40.613 40.800 0.088 0.000 0.935 120 D HN 0.054 nan 8.370 nan 0.000 0.521 121 L N 1.717 122.874 121.223 -0.110 0.000 2.042 121 L HA -0.062 4.278 4.340 0.000 0.000 0.210 121 L C -0.931 175.843 176.870 -0.159 0.000 1.076 121 L CA 2.020 56.789 54.840 -0.118 0.000 0.749 121 L CB -1.445 40.578 42.059 -0.060 0.000 0.893 121 L HN -0.066 nan 8.230 nan 0.000 0.432 122 P HA -0.119 nan 4.420 nan 0.000 0.216 122 P C 2.120 179.271 177.300 -0.247 0.000 1.150 122 P CA 1.235 64.238 63.100 -0.161 0.000 0.837 122 P CB 0.044 31.667 31.700 -0.128 0.000 0.786 123 V N -0.545 119.164 119.914 -0.341 0.000 2.379 123 V HA -0.175 3.945 4.120 0.000 0.000 0.245 123 V C 2.364 178.200 176.094 -0.430 0.000 1.044 123 V CA 1.351 63.373 62.300 -0.462 0.000 1.036 123 V CB -0.950 30.452 31.823 -0.702 0.000 0.664 123 V HN 0.040 nan 8.190 nan 0.000 0.453 124 I N -0.362 119.969 120.570 -0.399 0.000 2.264 124 I HA -0.267 3.903 4.170 0.000 0.000 0.248 124 I C 2.705 178.673 176.117 -0.248 0.000 1.111 124 I CA 1.572 62.718 61.300 -0.256 0.000 1.382 124 I CB -0.347 37.547 38.000 -0.177 0.000 1.060 124 I HN 0.212 nan 8.210 nan 0.000 0.418 125 R N 0.085 120.446 120.500 -0.231 0.000 2.189 125 R HA -0.080 4.260 4.340 0.000 0.000 0.223 125 R C 2.249 178.452 176.300 -0.162 0.000 1.092 125 R CA 1.010 56.991 56.100 -0.197 0.000 0.989 125 R CB 0.004 30.229 30.300 -0.125 0.000 0.876 125 R HN 0.346 nan 8.270 nan 0.000 0.457 126 R N -0.220 120.146 120.500 -0.223 0.000 2.195 126 R HA 0.064 4.404 4.340 0.000 0.000 0.197 126 R C 0.860 177.037 176.300 -0.205 0.000 0.990 126 R CA 0.262 56.193 56.100 -0.281 0.000 1.048 126 R CB 0.333 30.263 30.300 -0.616 0.000 0.997 126 R HN 0.023 nan 8.270 nan 0.000 0.502 127 V N -1.744 118.077 119.914 -0.155 0.000 3.319 127 V HA 0.275 4.395 4.120 0.000 0.000 0.303 127 V C 1.397 177.586 176.094 0.159 0.000 1.094 127 V CA 0.163 62.467 62.300 0.006 0.000 1.106 127 V CB 0.752 32.598 31.823 0.038 0.000 1.099 127 V HN 0.250 nan 8.190 nan 0.000 0.476 128 G N 0.464 109.342 108.800 0.130 0.000 2.403 128 G HA2 0.016 3.976 3.960 0.000 0.000 0.216 128 G HA3 0.016 3.976 3.960 0.000 0.000 0.216 128 G C 0.458 175.357 174.900 -0.002 0.000 1.154 128 G CA 0.909 46.043 45.100 0.057 0.000 0.784 128 G HN 0.753 nan 8.290 nan 0.000 0.538 129 L N 1.543 122.836 121.223 0.117 0.000 2.433 129 L HA 0.688 5.028 4.340 0.000 0.000 0.256 129 L C 0.111 177.197 176.870 0.360 0.000 1.063 129 L CA -0.640 54.310 54.840 0.183 0.000 0.922 129 L CB 1.079 43.187 42.059 0.081 0.000 1.238 129 L HN -0.018 nan 8.230 nan 0.000 0.466 130 G N 5.095 114.235 108.800 0.566 0.000 2.377 130 G HA2 0.563 4.523 3.960 0.000 0.000 0.316 130 G HA3 0.563 4.523 3.960 0.000 0.000 0.316 130 G C -0.584 174.427 174.900 0.184 0.000 1.115 130 G CA -0.448 44.798 45.100 0.243 0.000 0.952 130 G HN 0.454 nan 8.290 nan 0.000 0.441 131 M N 1.453 121.171 119.600 0.197 0.000 2.602 131 M HA 0.643 5.123 4.480 0.000 0.000 0.312 131 M C -0.013 176.321 176.300 0.057 0.000 1.181 131 M CA -0.761 54.629 55.300 0.150 0.000 0.910 131 M CB 2.652 35.411 32.600 0.266 0.000 1.723 131 M HN 0.528 nan 8.290 nan 0.000 0.459 132 A N 1.467 124.315 122.820 0.047 0.000 2.337 132 A HA 0.816 5.136 4.320 0.000 0.000 0.331 132 A C -0.315 177.285 177.584 0.026 0.000 1.137 132 A CA -0.766 51.286 52.037 0.026 0.000 0.807 132 A CB 0.991 20.007 19.000 0.026 0.000 1.250 132 A HN 0.763 nan 8.150 nan 0.000 0.468 133 V N -0.834 119.089 119.914 0.016 0.000 3.264 133 V HA 0.573 4.693 4.120 0.000 0.000 0.304 133 V C 1.426 177.540 176.094 0.033 0.000 1.086 133 V CA 0.301 62.616 62.300 0.025 0.000 1.090 133 V CB 0.399 32.234 31.823 0.019 0.000 1.112 133 V HN 1.485 nan 8.190 nan 0.000 0.472 134 A N 2.107 124.948 122.820 0.035 0.000 1.933 134 A HA -0.117 4.203 4.320 0.000 0.000 0.218 134 A C 1.575 179.176 177.584 0.029 0.000 1.175 134 A CA 1.863 53.920 52.037 0.034 0.000 0.628 134 A CB -0.971 18.049 19.000 0.033 0.000 0.814 134 A HN 1.160 nan 8.150 nan 0.000 0.444 135 N N -0.131 118.585 118.700 0.027 0.000 2.279 135 N HA 0.395 5.135 4.740 0.000 0.000 0.226 135 N C 0.216 175.742 175.510 0.027 0.000 1.126 135 N CA 0.423 53.488 53.050 0.025 0.000 0.846 135 N CB -0.563 37.936 38.487 0.020 0.000 1.050 135 N HN 0.368 nan 8.380 nan 0.000 0.502 136 A N 0.522 123.360 122.820 0.030 0.000 2.448 136 A HA 0.573 4.893 4.320 0.000 0.000 0.239 136 A C 0.707 178.316 177.584 0.041 0.000 1.080 136 A CA -0.134 51.924 52.037 0.035 0.000 0.779 136 A CB -0.229 18.793 19.000 0.035 0.000 1.026 136 A HN 0.521 nan 8.150 nan 0.000 0.499 137 A N 1.100 123.949 122.820 0.049 0.000 2.567 137 A HA 0.346 4.666 4.320 0.000 0.000 0.240 137 A C 1.619 179.252 177.584 0.081 0.000 1.053 137 A CA 0.487 52.562 52.037 0.063 0.000 0.755 137 A CB -0.407 18.637 19.000 0.074 0.000 0.978 137 A HN 1.958 nan 8.150 nan 0.000 0.507 138 S N 2.589 118.341 115.700 0.087 0.000 2.374 138 S HA -0.260 4.210 4.470 0.000 0.000 0.227 138 S C 1.593 176.272 174.600 0.131 0.000 1.037 138 S CA 1.844 60.100 58.200 0.093 0.000 1.024 138 S CB -0.682 62.572 63.200 0.089 0.000 0.861 138 S HN 0.869 nan 8.310 nan 0.000 0.456 139 F N 2.388 122.341 119.950 0.005 0.000 2.216 139 F HA -0.006 4.521 4.527 0.000 0.000 0.300 139 F C 2.176 177.966 175.800 -0.017 0.000 1.085 139 F CA 0.877 58.870 58.000 -0.011 0.000 1.326 139 F CB -0.291 38.664 39.000 -0.075 0.000 1.027 139 F HN 0.066 nan 8.300 nan 0.000 0.497 140 V N 0.681 120.622 119.914 0.045 0.000 2.379 140 V HA -0.226 3.894 4.120 0.000 0.000 0.245 140 V C 2.418 178.493 176.094 -0.033 0.000 1.044 140 V CA 1.857 64.140 62.300 -0.029 0.000 1.036 140 V CB -0.601 31.238 31.823 0.027 0.000 0.664 140 V HN 0.225 nan 8.190 nan 0.000 0.453 141 R N 0.335 120.837 120.500 0.004 0.000 2.091 141 R HA -0.214 4.126 4.340 0.000 0.000 0.238 141 R C 2.173 178.465 176.300 -0.014 0.000 1.136 141 R CA 1.838 57.941 56.100 0.005 0.000 0.959 141 R CB -0.392 29.922 30.300 0.023 0.000 0.856 141 R HN 0.608 nan 8.270 nan 0.000 0.437 142 E N -0.502 119.689 120.200 -0.017 0.000 2.268 142 E HA -0.142 4.208 4.350 0.000 0.000 0.195 142 E C 0.942 177.470 176.600 -0.120 0.000 0.995 142 E CA 0.900 57.276 56.400 -0.040 0.000 0.836 142 E CB 0.049 29.743 29.700 -0.009 0.000 0.763 142 E HN 0.481 nan 8.360 nan 0.000 0.491 143 H N -0.958 117.938 119.070 -0.290 0.000 2.652 143 H HA 0.367 4.923 4.556 0.000 0.000 0.274 143 H C -0.163 175.017 175.328 -0.247 0.000 1.021 143 H CA 0.069 55.942 56.048 -0.293 0.000 1.187 143 H CB 0.604 30.123 29.762 -0.405 0.000 1.505 143 H HN 0.046 nan 8.280 nan 0.000 0.530 144 A N -0.621 122.140 122.820 -0.098 0.000 2.286 144 A HA 0.202 4.522 4.320 0.000 0.000 0.286 144 A C 0.413 177.931 177.584 -0.110 0.000 1.097 144 A CA -0.379 51.579 52.037 -0.132 0.000 0.821 144 A CB 0.405 19.380 19.000 -0.042 0.000 1.076 144 A HN 0.570 nan 8.150 nan 0.000 0.490 145 H N 0.542 119.618 119.070 0.010 0.000 2.421 145 H HA 0.198 4.754 4.556 0.000 0.000 0.298 145 H C 1.142 176.482 175.328 0.019 0.000 1.087 145 H CA 1.134 57.188 56.048 0.009 0.000 1.330 145 H CB 0.322 30.098 29.762 0.024 0.000 1.388 145 H HN 0.796 nan 8.280 nan 0.000 0.526 146 G N -0.654 108.234 108.800 0.147 0.000 2.632 146 G HA2 0.495 4.456 3.960 0.000 0.000 0.292 146 G HA3 0.495 4.456 3.960 0.000 0.000 0.292 146 G C -1.636 173.320 174.900 0.092 0.000 1.465 146 G CA -0.799 44.365 45.100 0.108 0.000 0.824 146 G HN 0.053 nan 8.290 nan 0.000 0.509 147 I N 1.381 121.996 120.570 0.075 0.000 2.465 147 I HA 0.363 4.533 4.170 0.000 0.000 0.291 147 I C 0.886 177.049 176.117 0.077 0.000 1.014 147 I CA -0.904 60.437 61.300 0.067 0.000 1.093 147 I CB 2.362 40.390 38.000 0.046 0.000 1.267 147 I HN 0.651 nan 8.210 nan 0.000 0.431 148 T N 2.125 116.731 114.554 0.087 0.000 2.900 148 T HA 0.210 4.560 4.350 0.000 0.000 0.307 148 T C 1.151 175.891 174.700 0.067 0.000 1.065 148 T CA -0.450 61.706 62.100 0.093 0.000 1.105 148 T CB 1.252 70.184 68.868 0.107 0.000 0.979 148 T HN 0.521 nan 8.240 nan 0.000 0.544 149 R N 1.247 121.784 120.500 0.062 0.000 2.073 149 R HA 0.110 4.450 4.340 0.000 0.000 0.229 149 R C 1.405 177.732 176.300 0.045 0.000 1.120 149 R CA 0.953 57.081 56.100 0.048 0.000 0.967 149 R CB -0.855 29.471 30.300 0.043 0.000 0.862 149 R HN 0.872 nan 8.270 nan 0.000 0.436 150 A N 1.653 124.504 122.820 0.052 0.000 2.351 150 A HA 0.160 4.480 4.320 0.000 0.000 0.257 150 A C -0.023 177.587 177.584 0.043 0.000 1.087 150 A CA -0.252 51.812 52.037 0.046 0.000 0.798 150 A CB 0.416 19.447 19.000 0.051 0.000 1.033 150 A HN 0.212 nan 8.150 nan 0.000 0.488 151 Q N 0.331 120.151 119.800 0.034 0.000 2.306 151 Q HA 0.412 4.752 4.340 0.000 0.000 0.241 151 Q C 0.794 176.812 176.000 0.030 0.000 0.948 151 Q CA 0.009 55.829 55.803 0.029 0.000 0.886 151 Q CB 0.782 29.533 28.738 0.022 0.000 1.227 151 Q HN 0.915 nan 8.270 nan 0.000 0.457 152 G N -0.308 108.508 108.800 0.026 0.000 2.391 152 G HA2 0.256 4.216 3.960 0.000 0.000 0.234 152 G HA3 0.256 4.216 3.960 0.000 0.000 0.234 152 G C 0.911 175.824 174.900 0.021 0.000 1.284 152 G CA 0.227 45.342 45.100 0.024 0.000 0.873 152 G HN 0.869 nan 8.290 nan 0.000 0.549 153 G N 0.953 109.767 108.800 0.025 0.000 2.212 153 G HA2 -0.266 3.694 3.960 0.000 0.000 0.266 153 G HA3 -0.266 3.694 3.960 0.000 0.000 0.266 153 G C 0.513 175.426 174.900 0.022 0.000 0.978 153 G CA 0.685 45.798 45.100 0.021 0.000 0.632 153 G HN 0.788 nan 8.290 nan 0.000 0.537 154 E N -0.161 120.054 120.200 0.025 0.000 3.388 154 E HA 0.460 4.810 4.350 0.000 0.000 0.214 154 E C 1.233 177.852 176.600 0.031 0.000 1.040 154 E CA -0.042 56.373 56.400 0.024 0.000 1.327 154 E CB 0.325 30.038 29.700 0.021 0.000 1.243 154 E HN 1.327 nan 8.360 nan 0.000 0.444 155 G N 1.082 109.903 108.800 0.036 0.000 2.141 155 G HA2 -0.391 3.569 3.960 0.000 0.000 0.242 155 G HA3 -0.391 3.569 3.960 0.000 0.000 0.242 155 G C 1.042 175.984 174.900 0.069 0.000 0.982 155 G CA 0.235 45.362 45.100 0.046 0.000 0.662 155 G HN 0.488 nan 8.290 nan 0.000 0.527 156 A N 0.073 122.935 122.820 0.070 0.000 1.930 156 A HA 0.421 4.741 4.320 0.000 0.000 0.217 156 A C 2.777 180.453 177.584 0.154 0.000 1.175 156 A CA 2.509 54.602 52.037 0.094 0.000 0.627 156 A CB -0.696 18.343 19.000 0.065 0.000 0.815 156 A HN 1.771 nan 8.150 nan 0.000 0.443 157 A N -0.246 122.654 122.820 0.134 0.000 1.929 157 A HA -0.063 4.257 4.320 0.000 0.000 0.216 157 A C 2.146 179.885 177.584 0.258 0.000 1.176 157 A CA 1.893 54.063 52.037 0.223 0.000 0.628 157 A CB -0.402 18.600 19.000 0.003 0.000 0.816 157 A HN 0.456 nan 8.150 nan 0.000 0.444 158 R N 0.638 121.223 120.500 0.140 0.000 2.080 158 R HA -0.167 4.173 4.340 0.000 0.000 0.236 158 R C 2.038 178.427 176.300 0.149 0.000 1.137 158 R CA 2.267 58.439 56.100 0.120 0.000 0.943 158 R CB -0.714 29.628 30.300 0.070 0.000 0.846 158 R HN 0.661 nan 8.270 nan 0.000 0.431 159 E N -1.203 119.089 120.200 0.153 0.000 2.153 159 E HA -0.212 4.138 4.350 0.000 0.000 0.194 159 E C 1.646 178.360 176.600 0.189 0.000 0.988 159 E CA 1.184 57.671 56.400 0.144 0.000 0.811 159 E CB -0.238 29.538 29.700 0.126 0.000 0.746 159 E HN 0.441 nan 8.360 nan 0.000 0.466 160 F N 0.410 120.416 119.950 0.093 0.000 2.206 160 F HA -0.110 4.417 4.527 0.000 0.000 0.298 160 F C 2.125 177.982 175.800 0.094 0.000 1.090 160 F CA 1.043 59.100 58.000 0.095 0.000 1.323 160 F CB -0.366 38.716 39.000 0.138 0.000 1.028 160 F HN 0.125 nan 8.300 nan 0.000 0.492 161 C N 0.708 120.119 119.300 0.185 0.000 2.453 161 C HA -0.134 4.326 4.460 0.000 0.000 0.277 161 C C 2.622 177.599 174.990 -0.022 0.000 1.262 161 C CA 1.275 60.333 59.018 0.066 0.000 1.718 161 C CB -1.109 26.728 27.740 0.162 0.000 2.031 161 C HN 0.496 nan 8.230 nan 0.000 0.480 162 E N 0.318 120.528 120.200 0.016 0.000 2.204 162 E HA -0.174 4.176 4.350 0.000 0.000 0.194 162 E C 1.995 178.570 176.600 -0.043 0.000 0.989 162 E CA 0.629 57.023 56.400 -0.011 0.000 0.824 162 E CB -0.181 29.538 29.700 0.031 0.000 0.756 162 E HN 0.639 nan 8.360 nan 0.000 0.477 163 L N 0.676 121.862 121.223 -0.061 0.000 2.109 163 L HA -0.120 4.220 4.340 0.000 0.000 0.207 163 L C 2.101 178.896 176.870 -0.126 0.000 1.086 163 L CA 0.932 55.724 54.840 -0.079 0.000 0.760 163 L CB 0.044 42.061 42.059 -0.069 0.000 0.910 163 L HN 0.107 nan 8.230 nan 0.000 0.437 164 I N -0.685 119.765 120.570 -0.199 0.000 2.193 164 I HA -0.305 3.866 4.170 0.000 0.000 0.240 164 I C 2.376 178.424 176.117 -0.114 0.000 1.084 164 I CA 1.112 62.299 61.300 -0.188 0.000 1.365 164 I CB -0.334 37.509 38.000 -0.262 0.000 1.064 164 I HN 0.215 nan 8.210 nan 0.000 0.410 165 L N 0.231 121.395 121.223 -0.098 0.000 2.021 165 L HA -0.307 4.033 4.340 0.000 0.000 0.215 165 L C 2.813 179.638 176.870 -0.076 0.000 1.074 165 L CA 1.937 56.730 54.840 -0.078 0.000 0.760 165 L CB -0.623 41.387 42.059 -0.081 0.000 0.889 165 L HN 0.301 nan 8.230 nan 0.000 0.433 166 S N -0.547 115.108 115.700 -0.075 0.000 2.355 166 S HA -0.166 4.304 4.470 0.000 0.000 0.222 166 S C 2.128 176.699 174.600 -0.049 0.000 1.031 166 S CA 1.115 59.280 58.200 -0.059 0.000 0.993 166 S CB -0.194 62.980 63.200 -0.044 0.000 0.859 166 S HN 0.421 nan 8.310 nan 0.000 0.453 167 A N 0.537 123.324 122.820 -0.056 0.000 2.024 167 A HA -0.089 4.231 4.320 0.000 0.000 0.220 167 A C 1.969 179.526 177.584 -0.045 0.000 1.164 167 A CA 1.532 53.538 52.037 -0.050 0.000 0.643 167 A CB -0.491 18.472 19.000 -0.063 0.000 0.806 167 A HN 0.762 nan 8.150 nan 0.000 0.451 168 Q N -1.557 118.214 119.800 -0.049 0.000 2.220 168 Q HA 0.311 4.651 4.340 0.000 0.000 0.205 168 Q C 0.812 176.791 176.000 -0.035 0.000 0.865 168 Q CA 0.149 55.928 55.803 -0.040 0.000 0.960 168 Q CB 0.315 29.028 28.738 -0.042 0.000 1.097 168 Q HN 0.780 nan 8.270 nan 0.000 0.493 169 G N 1.987 110.765 108.800 -0.037 0.000 2.305 169 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 169 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 169 G C 0.408 175.286 174.900 -0.036 0.000 1.036 169 G CA 0.508 45.589 45.100 -0.032 0.000 0.887 169 G HN 0.342 nan 8.290 nan 0.000 0.505 170 N N -1.028 117.643 118.700 -0.049 0.000 2.197 170 N HA 0.122 4.862 4.740 0.000 0.000 0.201 170 N C 1.974 177.436 175.510 -0.081 0.000 1.148 170 N CA 0.234 53.253 53.050 -0.051 0.000 0.883 170 N CB 0.201 38.662 38.487 -0.043 0.000 1.012 170 N HN 0.382 nan 8.380 nan 0.000 0.507 171 L N 1.854 123.008 121.223 -0.116 0.000 2.072 171 L HA 0.051 4.391 4.340 0.000 0.000 0.205 171 L C 2.099 178.815 176.870 -0.257 0.000 1.079 171 L CA 1.760 56.458 54.840 -0.237 0.000 0.752 171 L CB -0.433 41.483 42.059 -0.238 0.000 0.906 171 L HN 0.088 nan 8.230 nan 0.000 0.436 172 E N -0.734 119.406 120.200 -0.100 0.000 2.110 172 E HA -0.233 4.117 4.350 0.000 0.000 0.193 172 E C 2.061 178.670 176.600 0.016 0.000 0.988 172 E CA 1.090 57.487 56.400 -0.005 0.000 0.804 172 E CB -0.049 29.661 29.700 0.017 0.000 0.745 172 E HN 0.617 nan 8.360 nan 0.000 0.458 173 A N 1.065 123.877 122.820 -0.014 0.000 1.898 173 A HA -0.078 4.242 4.320 0.000 0.000 0.216 173 A C 2.346 179.935 177.584 0.008 0.000 1.181 173 A CA 1.633 53.668 52.037 -0.003 0.000 0.620 173 A CB -0.582 18.409 19.000 -0.015 0.000 0.819 173 A HN 0.360 nan 8.150 nan 0.000 0.442 174 A N -0.878 121.933 122.820 -0.014 0.000 1.933 174 A HA -0.180 4.140 4.320 0.000 0.000 0.218 174 A C 1.956 179.652 177.584 0.188 0.000 1.175 174 A CA 1.702 53.760 52.037 0.034 0.000 0.628 174 A CB -0.935 18.051 19.000 -0.024 0.000 0.814 174 A HN 0.765 nan 8.150 nan 0.000 0.444 175 H N -0.232 118.908 119.070 0.117 0.000 2.363 175 H HA -0.093 4.463 4.556 0.000 0.000 0.301 175 H C 2.761 178.169 175.328 0.133 0.000 1.074 175 H CA 1.124 57.270 56.048 0.162 0.000 1.354 175 H CB 0.104 29.921 29.762 0.091 0.000 1.397 175 H HN 0.712 nan 8.280 nan 0.000 0.516 176 S N 0.804 116.614 115.700 0.184 0.000 2.387 176 S HA -0.188 4.282 4.470 0.000 0.000 0.230 176 S C 2.267 176.879 174.600 0.020 0.000 1.035 176 S CA 1.497 59.748 58.200 0.085 0.000 1.014 176 S CB -1.058 62.168 63.200 0.043 0.000 0.836 176 S HN 0.173 nan 8.310 nan 0.000 0.466 177 V N 0.240 120.121 119.914 -0.056 0.000 2.370 177 V HA -0.220 3.900 4.120 0.000 0.000 0.252 177 V C 2.088 178.013 176.094 -0.281 0.000 1.068 177 V CA 2.065 64.222 62.300 -0.239 0.000 1.061 177 V CB -1.277 30.267 31.823 -0.465 0.000 0.656 177 V HN 0.618 nan 8.190 nan 0.000 0.455 178 Y N -1.123 119.190 120.300 0.022 0.000 2.466 178 Y HA 0.292 4.842 4.550 0.000 0.000 0.272 178 Y C 1.817 177.705 175.900 -0.020 0.000 1.169 178 Y CA 0.160 58.259 58.100 -0.002 0.000 1.285 178 Y CB -0.184 38.275 38.460 -0.001 0.000 1.078 178 Y HN 0.172 nan 8.280 nan 0.000 0.523 179 L N -0.627 120.646 121.223 0.083 0.000 2.416 179 L HA 0.064 4.404 4.340 0.000 0.000 0.216 179 L C 0.690 177.565 176.870 0.008 0.000 1.098 179 L CA 0.369 55.233 54.840 0.041 0.000 0.840 179 L CB -0.004 42.076 42.059 0.035 0.000 0.981 179 L HN 0.143 nan 8.230 nan 0.000 0.462 180 E N -0.486 119.708 120.200 -0.010 0.000 2.369 180 E HA 0.128 4.478 4.350 0.000 0.000 0.255 180 E C 0.942 177.506 176.600 -0.061 0.000 1.172 180 E CA 0.192 56.576 56.400 -0.027 0.000 0.932 180 E CB 0.762 30.444 29.700 -0.030 0.000 1.040 180 E HN 0.094 nan 8.360 nan 0.000 0.454 181 G N 0.511 109.265 108.800 -0.077 0.000 2.496 181 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 181 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 181 G C 0.064 174.702 174.900 -0.437 0.000 1.234 181 G CA 0.793 45.751 45.100 -0.237 0.000 0.807 181 G HN 0.483 nan 8.290 nan 0.000 0.543 182 H N 0.000 119.067 119.070 -0.005 0.000 2.539 182 H HA 0.000 4.556 4.556 0.000 0.000 0.296 182 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 182 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 182 H HN 0.000 nan 8.280 nan 0.000 0.496