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 2glp_1_A DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.892 176.870 0.037 0.000 1.165 8 L CA 0.000 54.885 54.840 0.075 0.000 0.813 8 L CB 0.000 42.088 42.059 0.048 0.000 0.961 9 Q N -0.612 119.209 119.800 0.035 0.000 2.205 9 Q HA 0.438 4.778 4.340 -0.000 0.000 0.249 9 Q C 0.628 176.573 176.000 -0.093 0.000 0.948 9 Q CA 0.191 55.882 55.803 -0.187 0.000 0.895 9 Q CB 1.990 30.349 28.738 -0.631 0.000 1.249 9 Q HN -0.000 nan 8.270 nan 0.000 0.458 10 S N 0.546 116.141 115.700 -0.175 0.000 2.540 10 S HA 0.154 4.624 4.470 -0.000 0.000 0.222 10 S C -0.510 174.026 174.600 -0.107 0.000 1.008 10 S CA -0.123 58.061 58.200 -0.027 0.000 0.939 10 S CB 0.475 63.666 63.200 -0.016 0.000 0.865 10 S HN 0.527 nan 8.310 nan 0.000 0.499 11 Q N 0.075 119.630 119.800 -0.408 0.000 2.337 11 Q HA 0.621 4.961 4.340 -0.000 0.000 0.270 11 Q C -1.965 173.607 176.000 -0.714 0.000 1.043 11 Q CA -0.553 55.017 55.803 -0.387 0.000 0.794 11 Q CB 1.119 29.702 28.738 -0.258 0.000 1.281 11 Q HN 0.188 nan 8.270 nan 0.000 0.446 12 F N 2.182 121.981 119.950 -0.252 0.000 2.591 12 F HA 0.546 5.073 4.527 -0.000 0.000 0.309 12 F C -0.948 174.753 175.800 -0.166 0.000 1.098 12 F CA -0.652 57.309 58.000 -0.064 0.000 0.937 12 F CB 1.269 40.260 39.000 -0.013 0.000 1.250 12 F HN 0.417 nan 8.300 nan 0.000 0.447 13 F N 1.559 121.763 119.950 0.425 0.000 2.572 13 F HA 0.445 4.972 4.527 -0.000 0.000 0.342 13 F C 1.369 177.219 175.800 0.083 0.000 1.064 13 F CA -0.891 57.200 58.000 0.152 0.000 1.008 13 F CB 0.440 39.489 39.000 0.082 0.000 1.303 13 F HN 0.401 nan 8.300 nan 0.000 0.492 14 I N 1.242 121.927 120.570 0.190 0.000 2.290 14 I HA -0.310 3.860 4.170 -0.000 0.000 0.253 14 I C 1.861 178.024 176.117 0.076 0.000 1.112 14 I CA 1.765 63.119 61.300 0.090 0.000 1.377 14 I CB -0.483 37.551 38.000 0.057 0.000 1.060 14 I HN 0.618 nan 8.210 nan 0.000 0.428 15 E N -0.291 119.912 120.200 0.005 0.000 2.058 15 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 15 E C 2.232 178.833 176.600 0.002 0.000 0.997 15 E CA 1.923 58.267 56.400 -0.094 0.000 0.801 15 E CB -0.597 28.919 29.700 -0.306 0.000 0.746 15 E HN 0.624 nan 8.360 nan 0.000 0.450 16 H N -0.196 119.085 119.070 0.352 0.000 2.363 16 H HA 0.076 4.632 4.556 -0.000 0.000 0.301 16 H C 2.324 177.963 175.328 0.518 0.000 1.074 16 H CA 1.014 57.415 56.048 0.587 0.000 1.354 16 H CB -0.318 29.817 29.762 0.622 0.000 1.397 16 H HN 0.161 nan 8.280 nan 0.000 0.516 17 I N 0.898 121.715 120.570 0.413 0.000 2.264 17 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 17 I C 2.364 178.604 176.117 0.205 0.000 1.111 17 I CA 0.983 62.443 61.300 0.267 0.000 1.382 17 I CB -0.272 37.752 38.000 0.040 0.000 1.060 17 I HN 0.107 nan 8.210 nan 0.000 0.418 18 L N -0.069 121.243 121.223 0.150 0.000 2.141 18 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 18 L C 2.488 179.391 176.870 0.055 0.000 1.094 18 L CA 1.242 56.135 54.840 0.088 0.000 0.763 18 L CB -0.430 41.668 42.059 0.066 0.000 0.908 18 L HN 0.330 nan 8.230 nan 0.000 0.437 19 Q N -0.732 119.121 119.800 0.088 0.000 2.311 19 Q HA -0.064 4.276 4.340 -0.000 0.000 0.203 19 Q C 1.888 177.776 176.000 -0.187 0.000 0.954 19 Q CA 0.731 56.517 55.803 -0.027 0.000 0.885 19 Q CB 0.436 29.189 28.738 0.024 0.000 0.963 19 Q HN 0.477 nan 8.270 nan 0.000 0.471 20 I N -0.059 120.433 120.570 -0.130 0.000 2.685 20 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 20 I C 1.021 176.971 176.117 -0.279 0.000 1.102 20 I CA 0.605 61.702 61.300 -0.339 0.000 1.442 20 I CB -0.364 37.420 38.000 -0.359 0.000 1.194 20 I HN 0.078 nan 8.210 nan 0.000 0.448 21 L N 3.146 124.342 121.223 -0.044 0.000 2.350 21 L HA 0.192 4.532 4.340 -0.000 0.000 0.275 21 L C -1.194 175.701 176.870 0.042 0.000 1.099 21 L CA -1.162 53.702 54.840 0.041 0.000 0.808 21 L CB 0.580 42.729 42.059 0.150 0.000 1.149 21 L HN -0.025 nan 8.230 nan 0.000 0.442 22 P HA -0.037 nan 4.420 nan 0.000 0.235 22 P C 0.077 177.353 177.300 -0.041 0.000 1.177 22 P CA 0.411 63.467 63.100 -0.074 0.000 0.785 22 P CB 0.130 31.724 31.700 -0.176 0.000 0.885 23 H N 0.800 119.860 119.070 -0.017 0.000 2.972 23 H HA 0.216 4.772 4.556 -0.000 0.000 0.343 23 H C 1.151 176.489 175.328 0.016 0.000 1.054 23 H CA 0.784 56.837 56.048 0.008 0.000 1.412 23 H CB 0.243 30.017 29.762 0.020 0.000 1.385 23 H HN -0.030 nan 8.280 nan 0.000 0.600 24 R N 1.005 121.581 120.500 0.127 0.000 2.947 24 R HA 0.207 4.547 4.340 -0.000 0.000 0.253 24 R C -0.876 175.501 176.300 0.127 0.000 1.208 24 R CA -1.275 54.895 56.100 0.117 0.000 1.012 24 R CB 0.798 31.149 30.300 0.086 0.000 1.267 24 R HN 0.640 nan 8.270 nan 0.000 0.473 25 Y N 3.782 124.101 120.300 0.031 0.000 2.610 25 Y HA 0.086 4.636 4.550 -0.000 0.000 0.332 25 Y C -1.139 174.768 175.900 0.012 0.000 1.201 25 Y CA -0.502 57.611 58.100 0.023 0.000 1.465 25 Y CB 0.613 39.083 38.460 0.016 0.000 1.283 25 Y HN 0.281 nan 8.280 nan 0.000 0.563 26 P HA 0.157 nan 4.420 nan 0.000 0.241 26 P C -0.480 176.607 177.300 -0.355 0.000 1.783 26 P CA 0.171 62.684 63.100 -0.978 0.000 1.052 26 P CB 0.339 31.291 31.700 -1.247 0.000 1.594 27 M N -0.188 119.330 119.600 -0.137 0.000 2.414 27 M HA 0.194 4.674 4.480 -0.000 0.000 0.357 27 M C -0.021 176.327 176.300 0.079 0.000 1.059 27 M CA -0.558 54.731 55.300 -0.018 0.000 0.959 27 M CB 0.503 33.115 32.600 0.019 0.000 1.522 27 M HN 0.005 nan 8.290 nan 0.000 0.551 28 L N 2.215 123.485 121.223 0.077 0.000 2.282 28 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 28 L C -0.103 176.800 176.870 0.056 0.000 1.075 28 L CA 0.401 55.290 54.840 0.082 0.000 0.839 28 L CB 0.037 42.159 42.059 0.104 0.000 1.219 28 L HN 0.235 nan 8.230 nan 0.000 0.434 29 L N 6.060 127.301 121.223 0.030 0.000 2.984 29 L HA 0.385 4.725 4.340 -0.000 0.000 0.246 29 L C -0.648 176.298 176.870 0.127 0.000 1.268 29 L CA -0.276 54.623 54.840 0.098 0.000 1.054 29 L CB 0.105 42.257 42.059 0.156 0.000 1.393 29 L HN 0.341 nan 8.230 nan 0.000 0.532 30 V N -1.088 118.853 119.914 0.045 0.000 2.567 30 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 30 V C -0.159 175.883 176.094 -0.086 0.000 1.047 30 V CA -0.510 61.809 62.300 0.032 0.000 0.880 30 V CB 2.205 34.001 31.823 -0.043 0.000 1.009 30 V HN 0.109 nan 8.190 nan 0.000 0.429 31 D N 2.682 122.965 120.400 -0.194 0.000 2.277 31 D HA 0.151 4.791 4.640 -0.000 0.000 0.209 31 D C 0.838 176.935 176.300 -0.340 0.000 0.970 31 D CA 0.655 54.508 54.000 -0.246 0.000 0.874 31 D CB 0.941 41.578 40.800 -0.272 0.000 0.982 31 D HN 0.449 nan 8.370 nan 0.000 0.504 32 R N -0.273 119.895 120.500 -0.555 0.000 2.663 32 R HA 0.475 4.815 4.340 -0.000 0.000 0.267 32 R C -1.727 174.326 176.300 -0.412 0.000 1.038 32 R CA -0.531 55.269 56.100 -0.500 0.000 0.886 32 R CB 1.697 31.639 30.300 -0.596 0.000 1.249 32 R HN -0.182 nan 8.270 nan 0.000 0.463 33 I N 2.503 122.895 120.570 -0.296 0.000 2.389 33 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 33 I C 1.172 177.212 176.117 -0.129 0.000 0.999 33 I CA -0.444 60.749 61.300 -0.177 0.000 1.129 33 I CB 2.173 40.076 38.000 -0.161 0.000 1.288 33 I HN 0.835 nan 8.210 nan 0.000 0.444 34 T N 0.562 115.076 114.554 -0.066 0.000 3.037 34 T HA 0.205 4.555 4.350 -0.000 0.000 0.252 34 T C 0.504 175.181 174.700 -0.038 0.000 1.073 34 T CA 0.178 62.243 62.100 -0.059 0.000 1.091 34 T CB 0.429 69.291 68.868 -0.010 0.000 0.935 34 T HN 0.575 nan 8.240 nan 0.000 0.488 35 E N -0.101 120.093 120.200 -0.010 0.000 2.321 35 E HA 0.600 4.950 4.350 -0.000 0.000 0.281 35 E C -2.253 174.384 176.600 0.062 0.000 0.910 35 E CA -0.718 55.692 56.400 0.015 0.000 0.770 35 E CB 2.465 32.165 29.700 0.001 0.000 1.225 35 E HN 0.290 nan 8.360 nan 0.000 0.417 36 L N 3.358 124.644 121.223 0.105 0.000 2.464 36 L HA 0.461 4.801 4.340 -0.000 0.000 0.266 36 L C -1.785 175.162 176.870 0.128 0.000 0.965 36 L CA -0.428 54.505 54.840 0.155 0.000 0.833 36 L CB 2.027 44.272 42.059 0.309 0.000 1.296 36 L HN 0.476 nan 8.230 nan 0.000 0.405 37 Q N 3.747 123.611 119.800 0.106 0.000 2.337 37 Q HA 0.609 4.949 4.340 -0.000 0.000 0.260 37 Q C -0.626 175.421 176.000 0.080 0.000 0.982 37 Q CA -0.227 55.627 55.803 0.084 0.000 0.734 37 Q CB 2.032 30.810 28.738 0.067 0.000 1.272 37 Q HN 0.755 nan 8.270 nan 0.000 0.461 38 A N 3.838 126.701 122.820 0.071 0.000 2.608 38 A HA -0.005 4.315 4.320 -0.000 0.000 0.239 38 A C 0.305 177.918 177.584 0.049 0.000 1.018 38 A CA 1.115 53.181 52.037 0.049 0.000 0.766 38 A CB -0.518 18.500 19.000 0.030 0.000 0.928 38 A HN 1.080 nan 8.150 nan 0.000 0.512 39 N N 0.368 119.106 118.700 0.062 0.000 2.732 39 N HA -0.272 4.468 4.740 -0.000 0.000 0.250 39 N C 0.752 176.308 175.510 0.077 0.000 1.097 39 N CA 1.979 55.050 53.050 0.036 0.000 0.812 39 N CB -0.779 37.654 38.487 -0.090 0.000 1.148 39 N HN 0.856 nan 8.380 nan 0.000 0.572 40 Q N -0.983 118.875 119.800 0.096 0.000 2.546 40 Q HA 0.209 4.549 4.340 -0.000 0.000 0.203 40 Q C 0.148 176.209 176.000 0.102 0.000 0.740 40 Q CA 0.606 56.465 55.803 0.093 0.000 0.879 40 Q CB 0.690 29.471 28.738 0.072 0.000 1.265 40 Q HN 0.440 nan 8.270 nan 0.000 0.585 41 K N -0.418 120.039 120.400 0.094 0.000 2.571 41 K HA 0.666 4.986 4.320 -0.000 0.000 0.289 41 K C -1.678 174.971 176.600 0.083 0.000 1.028 41 K CA -0.785 55.557 56.287 0.092 0.000 0.895 41 K CB 1.858 34.410 32.500 0.087 0.000 1.534 41 K HN 0.112 nan 8.250 nan 0.000 0.421 42 I N 0.923 121.535 120.570 0.070 0.000 2.775 42 I HA 0.496 4.666 4.170 -0.000 0.000 0.295 42 I C -1.878 174.242 176.117 0.005 0.000 1.287 42 I CA -0.994 60.336 61.300 0.050 0.000 1.029 42 I CB 2.329 40.363 38.000 0.056 0.000 1.282 42 I HN 0.495 nan 8.210 nan 0.000 0.426 43 V N 6.778 126.668 119.914 -0.040 0.000 2.531 43 V HA 0.960 5.080 4.120 -0.000 0.000 0.301 43 V C -0.083 175.960 176.094 -0.084 0.000 1.034 43 V CA -0.107 62.101 62.300 -0.153 0.000 0.865 43 V CB 1.092 32.788 31.823 -0.212 0.000 0.995 43 V HN 0.903 nan 8.190 nan 0.000 0.424 44 A N 4.496 127.289 122.820 -0.044 0.000 2.568 44 A HA 1.061 5.381 4.320 -0.000 0.000 0.291 44 A C -1.615 176.005 177.584 0.060 0.000 1.159 44 A CA -0.589 51.455 52.037 0.012 0.000 0.679 44 A CB 2.177 21.172 19.000 -0.009 0.000 1.285 44 A HN 1.532 nan 8.150 nan 0.000 0.428 45 Y N -1.311 118.905 120.300 -0.139 0.000 2.689 45 Y HA 0.796 5.346 4.550 -0.000 0.000 0.333 45 Y C -1.030 174.742 175.900 -0.213 0.000 1.208 45 Y CA -0.952 56.956 58.100 -0.320 0.000 1.055 45 Y CB 1.362 39.669 38.460 -0.254 0.000 1.304 45 Y HN 0.793 nan 8.280 nan 0.000 0.455 46 K N 2.453 122.755 120.400 -0.164 0.000 2.507 46 K HA 0.428 4.748 4.320 -0.000 0.000 0.251 46 K C -1.569 175.028 176.600 -0.006 0.000 0.943 46 K CA -0.716 55.509 56.287 -0.103 0.000 0.794 46 K CB 1.295 33.772 32.500 -0.037 0.000 1.188 46 K HN 0.841 nan 8.250 nan 0.000 0.428 47 N N 3.495 122.234 118.700 0.065 0.000 2.525 47 N HA 0.211 4.951 4.740 -0.000 0.000 0.271 47 N C -0.477 175.009 175.510 -0.040 0.000 1.194 47 N CA -0.027 53.060 53.050 0.060 0.000 0.964 47 N CB 0.593 39.145 38.487 0.109 0.000 1.126 47 N HN 0.471 nan 8.380 nan 0.000 0.452 48 I N 0.846 121.385 120.570 -0.052 0.000 2.378 48 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 48 I C 0.676 176.830 176.117 0.062 0.000 0.992 48 I CA -0.333 60.942 61.300 -0.041 0.000 1.154 48 I CB 1.004 38.943 38.000 -0.102 0.000 1.315 48 I HN 0.286 nan 8.210 nan 0.000 0.448 49 T N 4.464 119.112 114.554 0.156 0.000 2.909 49 T HA 0.352 4.702 4.350 -0.000 0.000 0.299 49 T C 0.529 175.336 174.700 0.177 0.000 1.073 49 T CA -0.392 61.792 62.100 0.140 0.000 0.999 49 T CB 0.990 69.937 68.868 0.132 0.000 1.098 49 T HN 0.365 nan 8.240 nan 0.000 0.477 50 F N 3.654 123.574 119.950 -0.050 0.000 2.269 50 F HA 0.117 4.644 4.527 -0.000 0.000 0.301 50 F C 1.770 177.651 175.800 0.134 0.000 1.082 50 F CA 1.319 59.258 58.000 -0.101 0.000 1.360 50 F CB -0.019 38.910 39.000 -0.118 0.000 1.041 50 F HN 0.683 nan 8.300 nan 0.000 0.512 51 N N 1.172 119.976 118.700 0.174 0.000 2.581 51 N HA -0.057 4.683 4.740 -0.000 0.000 0.230 51 N C -0.819 174.762 175.510 0.118 0.000 1.310 51 N CA 0.079 53.206 53.050 0.128 0.000 0.886 51 N CB -0.289 38.285 38.487 0.147 0.000 1.205 51 N HN 0.466 nan 8.380 nan 0.000 0.488 52 E N -0.301 119.983 120.200 0.139 0.000 2.222 52 E HA 0.025 4.375 4.350 -0.000 0.000 0.267 52 E C -0.231 176.388 176.600 0.032 0.000 0.884 52 E CA -0.649 55.837 56.400 0.143 0.000 0.764 52 E CB 1.751 31.568 29.700 0.194 0.000 1.169 52 E HN 0.093 nan 8.360 nan 0.000 0.413 53 D N 1.704 122.116 120.400 0.020 0.000 2.158 53 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 53 D C 1.654 177.878 176.300 -0.127 0.000 0.995 53 D CA 0.867 54.848 54.000 -0.031 0.000 0.846 53 D CB 0.155 40.957 40.800 0.003 0.000 0.941 53 D HN 0.278 nan 8.370 nan 0.000 0.456 54 V N -0.479 119.290 119.914 -0.241 0.000 2.453 54 V HA -0.252 3.868 4.120 -0.000 0.000 0.252 54 V C 1.854 177.713 176.094 -0.393 0.000 1.068 54 V CA 1.625 63.690 62.300 -0.392 0.000 1.070 54 V CB -0.605 30.858 31.823 -0.600 0.000 0.664 54 V HN 0.246 nan 8.190 nan 0.000 0.461 55 F N 0.119 119.980 119.950 -0.149 0.000 2.502 55 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 55 F C 2.276 177.990 175.800 -0.142 0.000 1.111 55 F CA 0.988 58.892 58.000 -0.160 0.000 1.445 55 F CB -0.368 38.457 39.000 -0.293 0.000 1.081 55 F HN 0.241 nan 8.300 nan 0.000 0.558 56 N N 0.224 118.921 118.700 -0.005 0.000 2.223 56 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 56 N C 2.013 177.544 175.510 0.035 0.000 1.016 56 N CA 1.426 54.486 53.050 0.018 0.000 0.863 56 N CB -0.363 38.123 38.487 -0.001 0.000 0.983 56 N HN 0.351 nan 8.380 nan 0.000 0.429 57 G N -2.222 106.570 108.800 -0.013 0.000 3.228 57 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.245 57 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.245 57 G C 0.082 174.915 174.900 -0.110 0.000 1.051 57 G CA -0.055 45.031 45.100 -0.023 0.000 0.809 57 G HN 0.279 nan 8.290 nan 0.000 0.531 58 H N -0.239 118.647 119.070 -0.306 0.000 2.429 58 H HA 0.482 5.038 4.556 -0.000 0.000 0.231 58 H C -1.555 173.563 175.328 -0.350 0.000 1.416 58 H CA -0.542 55.032 56.048 -0.790 0.000 1.443 58 H CB -0.174 29.108 29.762 -0.800 0.000 1.591 58 H HN 0.031 nan 8.280 nan 0.000 0.507 59 F N 1.973 122.003 119.950 0.133 0.000 2.620 59 F HA 0.418 4.945 4.527 -0.000 0.000 0.320 59 F C -2.041 173.815 175.800 0.092 0.000 1.069 59 F CA -2.430 55.581 58.000 0.018 0.000 0.953 59 F CB 1.497 40.440 39.000 -0.096 0.000 1.322 59 F HN 0.202 nan 8.300 nan 0.000 0.479 60 P HA 0.004 nan 4.420 nan 0.000 0.263 60 P C -0.229 177.178 177.300 0.178 0.000 1.195 60 P CA 0.592 63.810 63.100 0.198 0.000 0.762 60 P CB 0.506 32.291 31.700 0.143 0.000 0.799 61 N N 0.329 119.137 118.700 0.179 0.000 2.936 61 N HA -0.165 4.575 4.740 -0.000 0.000 0.236 61 N C 0.068 175.656 175.510 0.129 0.000 0.930 61 N CA 1.340 54.467 53.050 0.127 0.000 0.966 61 N CB -0.806 37.728 38.487 0.078 0.000 1.090 61 N HN 0.519 nan 8.380 nan 0.000 0.592 62 K N 0.381 120.896 120.400 0.192 0.000 2.950 62 K HA 0.255 4.575 4.320 -0.000 0.000 0.199 62 K C -2.840 173.944 176.600 0.308 0.000 1.144 62 K CA -1.215 55.191 56.287 0.198 0.000 0.983 62 K CB 1.469 34.058 32.500 0.148 0.000 1.187 62 K HN -0.017 nan 8.250 nan 0.000 0.595 63 P HA 0.231 nan 4.420 nan 0.000 0.270 63 P C -0.379 177.148 177.300 0.377 0.000 1.242 63 P CA -0.085 63.205 63.100 0.316 0.000 0.768 63 P CB 0.681 32.371 31.700 -0.017 0.000 0.820 64 I N 4.189 125.155 120.570 0.660 0.000 2.534 64 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 64 I C -0.015 176.477 176.117 0.625 0.000 1.077 64 I CA -1.115 60.549 61.300 0.605 0.000 1.051 64 I CB 1.893 40.193 38.000 0.499 0.000 1.234 64 I HN 0.157 nan 8.210 nan 0.000 0.425 65 F N 8.633 128.817 119.950 0.390 0.000 2.533 65 F HA 0.297 4.824 4.527 -0.000 0.000 0.378 65 F C -1.882 173.804 175.800 -0.190 0.000 1.070 65 F CA -1.945 56.068 58.000 0.021 0.000 1.172 65 F CB 0.349 39.429 39.000 0.134 0.000 1.085 65 F HN 0.229 nan 8.300 nan 0.000 0.552 66 P HA -0.034 nan 4.420 nan 0.000 0.259 66 P C 0.714 177.682 177.300 -0.553 0.000 1.163 66 P CA 0.719 63.262 63.100 -0.929 0.000 0.760 66 P CB 0.627 31.692 31.700 -1.058 0.000 0.762 67 G N 2.843 111.339 108.800 -0.508 0.000 2.442 67 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 67 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 67 G C 1.309 176.159 174.900 -0.083 0.000 1.141 67 G CA 0.980 45.729 45.100 -0.584 0.000 0.763 67 G HN 0.501 nan 8.290 nan 0.000 0.554 68 V N -1.079 118.757 119.914 -0.130 0.000 2.626 68 V HA 0.072 4.192 4.120 -0.000 0.000 0.252 68 V C 2.554 178.627 176.094 -0.035 0.000 1.067 68 V CA 1.141 63.446 62.300 0.009 0.000 1.081 68 V CB -0.446 31.343 31.823 -0.058 0.000 0.686 68 V HN 0.322 nan 8.190 nan 0.000 0.468 69 L N -0.589 120.519 121.223 -0.192 0.000 2.313 69 L HA 0.079 4.419 4.340 -0.000 0.000 0.214 69 L C 2.545 179.490 176.870 0.124 0.000 1.119 69 L CA 1.190 55.924 54.840 -0.177 0.000 0.809 69 L CB -0.324 41.368 42.059 -0.611 0.000 0.933 69 L HN 0.289 nan 8.230 nan 0.000 0.449 70 I N -0.868 119.839 120.570 0.229 0.000 2.252 70 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 70 I C 2.438 178.739 176.117 0.307 0.000 1.102 70 I CA 0.862 62.426 61.300 0.440 0.000 1.385 70 I CB -0.213 38.060 38.000 0.456 0.000 1.064 70 I HN 0.002 nan 8.210 nan 0.000 0.414 71 V N 0.884 120.951 119.914 0.254 0.000 2.343 71 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 71 V C 2.548 178.731 176.094 0.149 0.000 1.051 71 V CA 2.126 64.543 62.300 0.195 0.000 1.036 71 V CB -0.637 31.313 31.823 0.212 0.000 0.654 71 V HN 0.421 nan 8.190 nan 0.000 0.451 72 E N 1.221 121.516 120.200 0.159 0.000 2.118 72 E HA -0.156 4.193 4.350 -0.000 0.000 0.195 72 E C 2.175 178.777 176.600 0.004 0.000 0.992 72 E CA 1.770 58.282 56.400 0.187 0.000 0.804 72 E CB -0.841 28.928 29.700 0.116 0.000 0.741 72 E HN 0.474 nan 8.360 nan 0.000 0.458 73 G N -0.038 108.709 108.800 -0.089 0.000 2.408 73 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 73 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 73 G C 1.605 175.880 174.900 -1.042 0.000 1.150 73 G CA 0.952 45.752 45.100 -0.499 0.000 0.776 73 G HN 0.275 nan 8.290 nan 0.000 0.542 74 M N 0.686 119.910 119.600 -0.626 0.000 2.200 74 M HA 0.103 4.583 4.480 -0.000 0.000 0.265 74 M C 2.997 179.134 176.300 -0.271 0.000 1.066 74 M CA 1.192 56.248 55.300 -0.408 0.000 1.127 74 M CB -0.084 32.476 32.600 -0.067 0.000 1.379 74 M HN 0.295 nan 8.290 nan 0.000 0.420 75 A N 0.197 122.889 122.820 -0.215 0.000 1.873 75 A HA -0.190 4.130 4.320 -0.000 0.000 0.215 75 A C 2.009 179.397 177.584 -0.327 0.000 1.186 75 A CA 1.433 53.292 52.037 -0.296 0.000 0.616 75 A CB -0.663 18.067 19.000 -0.451 0.000 0.823 75 A HN 0.538 nan 8.150 nan 0.000 0.442 76 Q N -0.298 119.315 119.800 -0.311 0.000 2.124 76 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 76 Q C 2.438 178.304 176.000 -0.223 0.000 0.977 76 Q CA 1.646 57.253 55.803 -0.326 0.000 0.850 76 Q CB -0.234 28.248 28.738 -0.428 0.000 0.901 76 Q HN 0.626 nan 8.270 nan 0.000 0.429 77 S N 0.412 115.958 115.700 -0.258 0.000 2.348 77 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 77 S C 1.979 176.537 174.600 -0.071 0.000 1.033 77 S CA 1.201 59.305 58.200 -0.160 0.000 1.010 77 S CB -0.648 62.447 63.200 -0.176 0.000 0.891 77 S HN 0.649 nan 8.310 nan 0.000 0.442 78 G N 1.057 109.794 108.800 -0.106 0.000 2.440 78 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 78 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 78 G C 1.441 176.272 174.900 -0.114 0.000 1.154 78 G CA 1.031 46.087 45.100 -0.072 0.000 0.767 78 G HN 0.569 nan 8.290 nan 0.000 0.552 79 G N 0.214 108.927 108.800 -0.145 0.000 2.422 79 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 79 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 79 G C 1.615 176.451 174.900 -0.107 0.000 1.146 79 G CA 0.828 45.834 45.100 -0.157 0.000 0.769 79 G HN 0.387 nan 8.290 nan 0.000 0.547 80 F N 0.542 120.380 119.950 -0.187 0.000 2.146 80 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 80 F C 2.300 178.007 175.800 -0.156 0.000 1.096 80 F CA 1.122 59.028 58.000 -0.157 0.000 1.275 80 F CB -0.069 38.825 39.000 -0.177 0.000 1.008 80 F HN 0.122 nan 8.300 nan 0.000 0.480 81 L N 0.789 122.054 121.223 0.070 0.000 2.017 81 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 81 L C 2.492 179.150 176.870 -0.353 0.000 1.073 81 L CA 2.136 56.950 54.840 -0.044 0.000 0.745 81 L CB -1.456 40.597 42.059 -0.010 0.000 0.894 81 L HN 0.155 nan 8.230 nan 0.000 0.432 82 A N -0.897 121.548 122.820 -0.626 0.000 1.865 82 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 82 A C 2.314 179.349 177.584 -0.915 0.000 1.191 82 A CA 2.088 53.242 52.037 -1.471 0.000 0.623 82 A CB -1.321 16.757 19.000 -1.536 0.000 0.826 82 A HN 0.544 nan 8.150 nan 0.000 0.444 83 F N 1.810 121.432 119.950 -0.547 0.000 2.075 83 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 83 F C 2.832 178.525 175.800 -0.180 0.000 1.113 83 F CA 2.717 60.583 58.000 -0.223 0.000 1.218 83 F CB -0.657 38.196 39.000 -0.244 0.000 0.984 83 F HN 0.351 nan 8.300 nan 0.000 0.472 84 T N -2.813 111.619 114.554 -0.202 0.000 2.881 84 T HA -0.158 4.192 4.350 -0.000 0.000 0.270 84 T C 2.120 176.699 174.700 -0.202 0.000 1.068 84 T CA 1.449 63.431 62.100 -0.197 0.000 1.131 84 T CB -0.866 67.861 68.868 -0.236 0.000 0.871 84 T HN 0.245 nan 8.240 nan 0.000 0.479 85 S N 1.113 116.659 115.700 -0.258 0.000 2.402 85 S HA 0.175 4.645 4.470 -0.000 0.000 0.229 85 S C 1.822 176.279 174.600 -0.239 0.000 1.021 85 S CA 0.827 58.917 58.200 -0.184 0.000 0.974 85 S CB -0.346 62.770 63.200 -0.140 0.000 0.800 85 S HN 0.449 nan 8.310 nan 0.000 0.484 86 L N -1.380 119.576 121.223 -0.445 0.000 2.253 86 L HA 0.164 4.504 4.340 -0.000 0.000 0.205 86 L C 1.662 177.975 176.870 -0.929 0.000 1.078 86 L CA 0.544 54.939 54.840 -0.742 0.000 0.805 86 L CB -0.001 41.342 42.059 -1.193 0.000 0.963 86 L HN 0.417 nan 8.230 nan 0.000 0.459 87 W N -0.078 120.903 121.300 -0.531 0.000 2.871 87 W HA 0.403 5.063 4.660 -0.000 0.000 0.340 87 W C 1.028 177.391 176.519 -0.261 0.000 1.058 87 W CA 0.618 57.695 57.345 -0.447 0.000 1.633 87 W CB 0.046 29.076 29.460 -0.715 0.000 1.067 87 W HN 0.185 nan 8.180 nan 0.000 0.554 88 G N 1.864 110.628 108.800 -0.059 0.000 2.642 88 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.231 88 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.231 88 G C -0.914 174.096 174.900 0.183 0.000 1.338 88 G CA -0.456 44.692 45.100 0.080 0.000 0.883 88 G HN 0.051 nan 8.290 nan 0.000 0.570 89 F N 2.656 122.680 119.950 0.123 0.000 2.619 89 F HA 0.497 5.024 4.527 -0.000 0.000 0.350 89 F C 0.371 176.268 175.800 0.162 0.000 1.259 89 F CA -0.273 57.819 58.000 0.154 0.000 1.204 89 F CB 0.326 39.466 39.000 0.233 0.000 1.556 89 F HN 0.353 nan 8.300 nan 0.000 0.650 90 D N 7.009 127.401 120.400 -0.014 0.000 2.432 90 D HA 0.276 4.916 4.640 -0.000 0.000 0.265 90 D C -1.999 174.214 176.300 -0.145 0.000 1.160 90 D CA -2.283 51.711 54.000 -0.010 0.000 0.911 90 D CB 1.510 42.379 40.800 0.116 0.000 1.052 90 D HN 0.183 nan 8.370 nan 0.000 0.508 91 P HA -0.165 nan 4.420 nan 0.000 0.216 91 P C 1.151 178.321 177.300 -0.217 0.000 1.157 91 P CA 1.014 63.920 63.100 -0.323 0.000 0.880 91 P CB 0.575 32.129 31.700 -0.244 0.000 0.791 92 E N -0.647 119.472 120.200 -0.135 0.000 2.058 92 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 92 E C 1.907 178.419 176.600 -0.148 0.000 0.997 92 E CA 1.222 57.553 56.400 -0.115 0.000 0.801 92 E CB -0.950 28.709 29.700 -0.068 0.000 0.746 92 E HN 0.226 nan 8.360 nan 0.000 0.450 93 I N -0.358 120.126 120.570 -0.143 0.000 2.500 93 I HA -0.145 4.025 4.170 -0.000 0.000 0.252 93 I C 2.200 178.162 176.117 -0.259 0.000 1.142 93 I CA 0.686 61.857 61.300 -0.215 0.000 1.451 93 I CB -0.324 37.472 38.000 -0.340 0.000 1.093 93 I HN 0.082 nan 8.210 nan 0.000 0.430 94 A N 2.167 124.790 122.820 -0.328 0.000 1.917 94 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 94 A C 2.226 179.475 177.584 -0.558 0.000 1.182 94 A CA 2.022 53.511 52.037 -0.913 0.000 0.633 94 A CB -0.628 17.741 19.000 -1.052 0.000 0.819 94 A HN 0.564 nan 8.150 nan 0.000 0.448 95 K N 0.057 120.241 120.400 -0.359 0.000 2.589 95 K HA -0.032 4.288 4.320 -0.000 0.000 0.192 95 K C 0.865 177.335 176.600 -0.216 0.000 1.029 95 K CA 1.451 57.583 56.287 -0.258 0.000 1.031 95 K CB -0.460 31.928 32.500 -0.187 0.000 0.821 95 K HN 0.473 nan 8.250 nan 0.000 0.502 96 T N -2.383 112.028 114.554 -0.239 0.000 3.040 96 T HA 0.243 4.593 4.350 -0.000 0.000 0.266 96 T C 0.123 174.699 174.700 -0.206 0.000 1.005 96 T CA -0.666 61.319 62.100 -0.192 0.000 0.906 96 T CB 0.236 68.999 68.868 -0.175 0.000 1.082 96 T HN 0.010 nan 8.240 nan 0.000 0.531 97 K N 0.828 121.072 120.400 -0.261 0.000 2.400 97 K HA 0.771 5.091 4.320 -0.000 0.000 0.246 97 K C -1.494 174.943 176.600 -0.271 0.000 0.995 97 K CA -1.027 55.116 56.287 -0.240 0.000 0.840 97 K CB 2.966 35.336 32.500 -0.217 0.000 1.293 97 K HN 0.262 nan 8.250 nan 0.000 0.445 98 I N 0.003 120.406 120.570 -0.279 0.000 2.680 98 I HA 0.184 4.354 4.170 -0.000 0.000 0.291 98 I C -1.614 174.254 176.117 -0.416 0.000 1.244 98 I CA -0.858 60.222 61.300 -0.366 0.000 1.042 98 I CB 1.891 39.606 38.000 -0.475 0.000 1.277 98 I HN 0.247 nan 8.210 nan 0.000 0.423 99 V N 7.889 127.641 119.914 -0.270 0.000 2.465 99 V HA 0.401 4.521 4.120 -0.000 0.000 0.279 99 V C -0.799 175.238 176.094 -0.095 0.000 1.045 99 V CA -0.091 62.106 62.300 -0.172 0.000 0.938 99 V CB 1.039 32.794 31.823 -0.113 0.000 0.986 99 V HN 0.505 nan 8.190 nan 0.000 0.467 100 Y N 3.303 123.646 120.300 0.072 0.000 2.549 100 Y HA 0.636 5.186 4.550 -0.000 0.000 0.339 100 Y C -0.126 175.880 175.900 0.176 0.000 1.053 100 Y CA -1.933 56.281 58.100 0.190 0.000 1.105 100 Y CB 1.362 39.924 38.460 0.169 0.000 1.258 100 Y HN 0.481 nan 8.280 nan 0.000 0.478 101 F N 2.228 122.314 119.950 0.227 0.000 2.445 101 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 101 F C 1.058 176.920 175.800 0.103 0.000 1.101 101 F CA -0.423 57.655 58.000 0.130 0.000 1.177 101 F CB 0.451 39.502 39.000 0.085 0.000 1.110 101 F HN 0.514 nan 8.300 nan 0.000 0.522 102 M N 0.797 120.548 119.600 0.252 0.000 2.557 102 M HA 0.072 4.552 4.480 -0.000 0.000 0.262 102 M C 0.370 176.754 176.300 0.140 0.000 1.168 102 M CA 0.847 56.249 55.300 0.171 0.000 1.194 102 M CB 0.336 33.019 32.600 0.139 0.000 1.311 102 M HN 0.668 nan 8.290 nan 0.000 0.489 103 T N -1.226 113.413 114.554 0.143 0.000 2.883 103 T HA 0.723 5.073 4.350 -0.000 0.000 0.301 103 T C -0.787 173.989 174.700 0.126 0.000 1.158 103 T CA -0.831 61.336 62.100 0.113 0.000 1.007 103 T CB 2.302 71.217 68.868 0.078 0.000 1.186 103 T HN 0.078 nan 8.240 nan 0.000 0.499 104 I N 1.335 121.968 120.570 0.104 0.000 2.571 104 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 104 I C -1.149 175.002 176.117 0.057 0.000 1.115 104 I CA -0.715 60.643 61.300 0.097 0.000 1.045 104 I CB 2.116 40.190 38.000 0.123 0.000 1.238 104 I HN 0.708 nan 8.210 nan 0.000 0.424 105 D N 4.739 125.163 120.400 0.040 0.000 2.592 105 D HA 0.297 4.937 4.640 -0.000 0.000 0.263 105 D C -0.611 175.688 176.300 -0.001 0.000 1.132 105 D CA -0.664 53.347 54.000 0.019 0.000 0.996 105 D CB 2.092 42.905 40.800 0.022 0.000 1.442 105 D HN 0.379 nan 8.370 nan 0.000 0.486 106 K N -0.130 120.263 120.400 -0.012 0.000 3.177 106 K HA -0.149 4.171 4.320 -0.000 0.000 0.266 106 K C -0.447 176.113 176.600 -0.067 0.000 0.937 106 K CA 0.097 56.366 56.287 -0.030 0.000 0.702 106 K CB -1.321 31.170 32.500 -0.015 0.000 1.365 106 K HN 0.130 nan 8.250 nan 0.000 0.466 107 V N 1.019 120.869 119.914 -0.106 0.000 2.465 107 V HA 0.270 4.390 4.120 -0.000 0.000 0.279 107 V C 0.374 176.263 176.094 -0.342 0.000 1.045 107 V CA -0.185 61.979 62.300 -0.227 0.000 0.938 107 V CB 1.481 33.154 31.823 -0.251 0.000 0.986 107 V HN 0.272 nan 8.190 nan 0.000 0.467 108 K N 4.321 124.470 120.400 -0.418 0.000 2.468 108 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 108 K C -1.804 174.537 176.600 -0.431 0.000 0.932 108 K CA -0.593 55.479 56.287 -0.358 0.000 0.794 108 K CB 1.687 34.107 32.500 -0.132 0.000 1.241 108 K HN 0.471 nan 8.250 nan 0.000 0.428 109 F N 3.765 123.756 119.950 0.067 0.000 2.388 109 F HA 0.445 4.972 4.527 -0.000 0.000 0.358 109 F C 1.276 177.118 175.800 0.070 0.000 1.122 109 F CA -0.696 57.351 58.000 0.079 0.000 1.056 109 F CB 1.626 40.679 39.000 0.089 0.000 1.155 109 F HN 0.487 nan 8.300 nan 0.000 0.461 110 R N 2.456 123.089 120.500 0.222 0.000 2.167 110 R HA 0.404 4.744 4.340 -0.000 0.000 0.201 110 R C -0.176 176.208 176.300 0.139 0.000 1.024 110 R CA 0.522 56.709 56.100 0.144 0.000 1.053 110 R CB 0.657 31.013 30.300 0.095 0.000 0.987 110 R HN 0.477 nan 8.270 nan 0.000 0.493 111 I N 2.225 122.890 120.570 0.158 0.000 2.656 111 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 111 I C -2.447 173.759 176.117 0.150 0.000 1.144 111 I CA -2.618 58.760 61.300 0.130 0.000 1.038 111 I CB 2.740 40.800 38.000 0.099 0.000 1.244 111 I HN -0.129 nan 8.210 nan 0.000 0.420 112 P HA 0.153 nan 4.420 nan 0.000 0.271 112 P C -0.769 176.626 177.300 0.158 0.000 1.216 112 P CA -0.146 63.045 63.100 0.152 0.000 0.776 112 P CB 1.386 33.173 31.700 0.144 0.000 0.881 113 V N 3.566 123.601 119.914 0.202 0.000 2.427 113 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 113 V C 0.889 177.134 176.094 0.251 0.000 1.034 113 V CA 0.063 62.486 62.300 0.204 0.000 0.893 113 V CB 1.297 33.267 31.823 0.246 0.000 0.982 113 V HN 0.901 nan 8.190 nan 0.000 0.452 114 T N 3.440 118.091 114.554 0.162 0.000 2.865 114 T HA 0.639 4.989 4.350 -0.000 0.000 0.294 114 T C -3.111 171.607 174.700 0.031 0.000 1.119 114 T CA -2.550 59.625 62.100 0.125 0.000 1.007 114 T CB 2.118 71.030 68.868 0.073 0.000 1.225 114 T HN 0.315 nan 8.240 nan 0.000 0.515 115 P HA 0.299 nan 4.420 nan 0.000 0.265 115 P C 1.127 178.411 177.300 -0.027 0.000 1.187 115 P CA 1.722 64.765 63.100 -0.095 0.000 0.766 115 P CB 0.107 31.713 31.700 -0.156 0.000 0.820 116 G N 1.453 110.249 108.800 -0.007 0.000 2.234 116 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.235 116 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.235 116 G C -0.016 174.875 174.900 -0.015 0.000 0.997 116 G CA -0.272 44.824 45.100 -0.008 0.000 0.623 116 G HN 0.507 nan 8.290 nan 0.000 0.514 117 D N 0.138 120.528 120.400 -0.017 0.000 2.339 117 D HA 0.499 5.139 4.640 -0.000 0.000 0.245 117 D C 0.697 176.963 176.300 -0.057 0.000 1.115 117 D CA -0.153 53.828 54.000 -0.032 0.000 0.917 117 D CB 0.864 41.653 40.800 -0.018 0.000 1.192 117 D HN 0.370 nan 8.370 nan 0.000 0.428 118 R N 2.291 122.744 120.500 -0.079 0.000 2.287 118 R HA 0.241 4.581 4.340 -0.000 0.000 0.316 118 R C -0.941 175.286 176.300 -0.121 0.000 1.050 118 R CA -0.797 55.236 56.100 -0.112 0.000 0.983 118 R CB 0.018 30.193 30.300 -0.210 0.000 1.140 118 R HN 0.179 nan 8.270 nan 0.000 0.528 119 L N 4.118 125.253 121.223 -0.146 0.000 2.433 119 L HA 0.172 4.512 4.340 -0.000 0.000 0.284 119 L C -0.239 176.407 176.870 -0.373 0.000 1.120 119 L CA 0.568 55.271 54.840 -0.229 0.000 0.879 119 L CB 0.612 42.494 42.059 -0.296 0.000 1.232 119 L HN 0.580 nan 8.230 nan 0.000 0.454 120 E N 4.585 124.656 120.200 -0.214 0.000 2.167 120 E HA 0.178 4.528 4.350 -0.000 0.000 0.284 120 E C -1.330 175.230 176.600 -0.066 0.000 1.016 120 E CA -0.543 55.765 56.400 -0.153 0.000 0.817 120 E CB 0.478 30.185 29.700 0.013 0.000 1.080 120 E HN 0.579 nan 8.360 nan 0.000 0.397 121 Y N 3.220 123.572 120.300 0.087 0.000 2.313 121 Y HA 0.222 4.772 4.550 -0.000 0.000 0.332 121 Y C 0.264 176.156 175.900 -0.014 0.000 1.071 121 Y CA -0.705 57.446 58.100 0.084 0.000 1.169 121 Y CB 0.994 39.472 38.460 0.030 0.000 1.192 121 Y HN 0.436 nan 8.280 nan 0.000 0.487 122 H N 5.047 124.235 119.070 0.197 0.000 2.792 122 H HA 0.290 4.845 4.556 -0.000 0.000 0.298 122 H C -1.127 174.266 175.328 0.107 0.000 1.042 122 H CA -0.587 55.534 56.048 0.122 0.000 1.300 122 H CB 1.117 30.931 29.762 0.087 0.000 1.431 122 H HN 0.375 nan 8.280 nan 0.000 0.496 123 L N 3.259 124.578 121.223 0.161 0.000 2.346 123 L HA 0.347 4.687 4.340 -0.000 0.000 0.276 123 L C 0.388 177.325 176.870 0.113 0.000 1.006 123 L CA -0.532 54.381 54.840 0.121 0.000 0.817 123 L CB 1.971 44.078 42.059 0.079 0.000 1.272 123 L HN 0.557 nan 8.230 nan 0.000 0.421 124 E N 2.314 122.580 120.200 0.109 0.000 2.212 124 E HA 0.376 4.726 4.350 -0.000 0.000 0.268 124 E C -0.915 175.754 176.600 0.114 0.000 0.902 124 E CA -0.849 55.614 56.400 0.105 0.000 0.779 124 E CB 3.176 32.931 29.700 0.091 0.000 1.172 124 E HN 0.160 nan 8.360 nan 0.000 0.409 125 V N 4.294 124.286 119.914 0.130 0.000 2.387 125 V HA 0.021 4.141 4.120 -0.000 0.000 0.260 125 V C 1.483 177.639 176.094 0.104 0.000 1.054 125 V CA 0.224 62.619 62.300 0.158 0.000 0.967 125 V CB -0.168 31.774 31.823 0.199 0.000 1.036 125 V HN 0.633 nan 8.190 nan 0.000 0.481 126 L N 3.465 124.739 121.223 0.085 0.000 2.179 126 L HA 0.190 4.530 4.340 -0.000 0.000 0.208 126 L C 1.044 177.923 176.870 0.014 0.000 1.096 126 L CA 0.980 55.847 54.840 0.046 0.000 0.779 126 L CB -0.050 42.033 42.059 0.041 0.000 0.922 126 L HN 0.626 nan 8.230 nan 0.000 0.443 127 K N -0.132 120.270 120.400 0.002 0.000 2.592 127 K HA 0.249 4.569 4.320 -0.000 0.000 0.259 127 K C -1.646 174.851 176.600 -0.171 0.000 0.937 127 K CA -0.592 55.645 56.287 -0.085 0.000 0.874 127 K CB 1.160 33.609 32.500 -0.085 0.000 1.339 127 K HN 0.167 nan 8.250 nan 0.000 0.425 128 H N 1.149 119.949 119.070 -0.450 0.000 2.806 128 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 128 H C -1.502 173.474 175.328 -0.587 0.000 1.136 128 H CA -0.899 54.646 56.048 -0.838 0.000 1.178 128 H CB 2.104 30.806 29.762 -1.767 0.000 1.718 128 H HN 0.319 nan 8.280 nan 0.000 0.540 129 K N 3.434 123.511 120.400 -0.539 0.000 2.793 129 K HA 0.386 4.706 4.320 -0.000 0.000 0.269 129 K C 0.315 176.805 176.600 -0.182 0.000 1.124 129 K CA 0.540 56.615 56.287 -0.354 0.000 1.074 129 K CB 0.756 33.103 32.500 -0.255 0.000 1.322 129 K HN 1.259 nan 8.250 nan 0.000 0.532 130 G N 3.834 112.573 108.800 -0.102 0.000 2.514 130 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.265 130 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.265 130 G C 0.680 175.688 174.900 0.180 0.000 1.150 130 G CA 0.198 45.314 45.100 0.026 0.000 0.959 130 G HN 0.423 nan 8.290 nan 0.000 0.556 131 M N 0.451 120.178 119.600 0.211 0.000 2.595 131 M HA 0.281 4.761 4.480 -0.000 0.000 0.248 131 M C 1.140 177.689 176.300 0.414 0.000 1.119 131 M CA 0.708 56.214 55.300 0.343 0.000 1.079 131 M CB -0.530 32.216 32.600 0.243 0.000 1.472 131 M HN 0.325 nan 8.290 nan 0.000 0.501 132 I N 0.324 121.033 120.570 0.230 0.000 2.312 132 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 132 I C -1.032 175.130 176.117 0.076 0.000 1.031 132 I CA -0.233 61.172 61.300 0.176 0.000 1.293 132 I CB -0.176 37.858 38.000 0.056 0.000 1.403 132 I HN 0.179 nan 8.210 nan 0.000 0.484 133 W N 5.346 126.678 121.300 0.054 0.000 2.702 133 W HA 0.495 5.155 4.660 -0.000 0.000 0.331 133 W C 0.112 176.654 176.519 0.039 0.000 1.049 133 W CA -0.552 56.827 57.345 0.057 0.000 1.230 133 W CB 1.166 30.648 29.460 0.036 0.000 1.408 133 W HN 0.372 nan 8.180 nan 0.000 0.492 134 Q N 3.364 123.273 119.800 0.182 0.000 2.339 134 Q HA 0.584 4.924 4.340 -0.000 0.000 0.268 134 Q C -1.001 175.080 176.000 0.136 0.000 1.027 134 Q CA -0.529 55.349 55.803 0.125 0.000 0.759 134 Q CB 1.604 30.376 28.738 0.057 0.000 1.244 134 Q HN 0.527 nan 8.270 nan 0.000 0.464 135 V N 0.254 120.244 119.914 0.127 0.000 3.046 135 V HA 1.075 5.195 4.120 -0.000 0.000 0.316 135 V C -0.290 175.851 176.094 0.078 0.000 1.104 135 V CA -0.293 62.075 62.300 0.113 0.000 1.006 135 V CB 1.851 33.744 31.823 0.116 0.000 1.058 135 V HN 0.741 nan 8.190 nan 0.000 0.440 136 G N -1.075 107.770 108.800 0.076 0.000 2.677 136 G HA2 0.918 4.878 3.960 -0.000 0.000 0.291 136 G HA3 0.918 4.878 3.960 -0.000 0.000 0.291 136 G C -0.447 174.498 174.900 0.076 0.000 1.435 136 G CA 0.043 45.182 45.100 0.064 0.000 0.826 136 G HN 1.887 nan 8.290 nan 0.000 0.491 137 G N -1.233 107.612 108.800 0.075 0.000 2.399 137 G HA2 0.760 4.720 3.960 -0.000 0.000 0.256 137 G HA3 0.760 4.720 3.960 -0.000 0.000 0.256 137 G C -0.440 174.518 174.900 0.097 0.000 1.236 137 G CA 1.111 46.270 45.100 0.099 0.000 0.914 137 G HN 1.926 nan 8.290 nan 0.000 0.482 138 T N -2.547 112.090 114.554 0.138 0.000 2.841 138 T HA 0.882 5.232 4.350 -0.000 0.000 0.296 138 T C -0.519 174.314 174.700 0.222 0.000 1.166 138 T CA 0.196 62.372 62.100 0.127 0.000 1.007 138 T CB 1.670 70.561 68.868 0.039 0.000 1.253 138 T HN 2.201 nan 8.240 nan 0.000 0.511 139 A N 0.878 123.821 122.820 0.205 0.000 2.331 139 A HA 0.768 5.088 4.320 -0.000 0.000 0.320 139 A C -0.499 177.173 177.584 0.147 0.000 1.138 139 A CA -0.747 51.440 52.037 0.249 0.000 0.790 139 A CB 1.145 20.320 19.000 0.293 0.000 1.206 139 A HN 0.804 nan 8.150 nan 0.000 0.470 140 Q N 0.318 120.194 119.800 0.127 0.000 2.433 140 Q HA 0.714 5.054 4.340 -0.000 0.000 0.279 140 Q C -1.506 174.512 176.000 0.030 0.000 1.105 140 Q CA -0.919 54.919 55.803 0.057 0.000 0.815 140 Q CB 2.993 31.733 28.738 0.003 0.000 1.403 140 Q HN 0.488 nan 8.270 nan 0.000 0.435 141 V N 1.841 121.764 119.914 0.015 0.000 2.567 141 V HA 0.161 4.281 4.120 -0.000 0.000 0.298 141 V C -0.671 175.418 176.094 -0.008 0.000 1.047 141 V CA -0.507 61.790 62.300 -0.004 0.000 0.880 141 V CB 1.633 33.461 31.823 0.009 0.000 1.009 141 V HN 0.936 nan 8.190 nan 0.000 0.429 142 D N 4.112 124.499 120.400 -0.022 0.000 2.800 142 D HA -0.164 4.475 4.640 -0.000 0.000 0.232 142 D C 1.333 177.624 176.300 -0.015 0.000 1.137 142 D CA 2.180 56.168 54.000 -0.021 0.000 0.718 142 D CB -1.045 39.746 40.800 -0.015 0.000 1.084 142 D HN 1.629 nan 8.370 nan 0.000 0.432 143 G N -0.830 107.962 108.800 -0.013 0.000 2.189 143 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 143 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 143 G C 0.216 175.097 174.900 -0.031 0.000 0.975 143 G CA 0.869 45.956 45.100 -0.021 0.000 0.644 143 G HN 0.464 nan 8.290 nan 0.000 0.537 144 K N 0.602 120.993 120.400 -0.016 0.000 2.159 144 K HA 0.583 4.903 4.320 -0.000 0.000 0.266 144 K C 0.398 176.996 176.600 -0.002 0.000 0.975 144 K CA -0.832 55.450 56.287 -0.008 0.000 0.865 144 K CB 2.217 34.721 32.500 0.007 0.000 1.087 144 K HN 0.094 nan 8.250 nan 0.000 0.446 145 V N 3.523 123.434 119.914 -0.005 0.000 2.485 145 V HA -0.038 4.082 4.120 -0.000 0.000 0.287 145 V C 1.567 177.692 176.094 0.051 0.000 1.022 145 V CA -0.023 62.283 62.300 0.011 0.000 1.067 145 V CB 0.489 32.312 31.823 0.001 0.000 0.967 145 V HN 0.676 nan 8.190 nan 0.000 0.479 146 V N 1.961 121.926 119.914 0.084 0.000 3.431 146 V HA 0.762 4.882 4.120 -0.000 0.000 0.253 146 V C 0.623 176.826 176.094 0.182 0.000 1.184 146 V CA 0.790 63.168 62.300 0.129 0.000 1.104 146 V CB 0.052 31.959 31.823 0.141 0.000 0.799 146 V HN 0.991 nan 8.190 nan 0.000 0.462 147 A N 0.618 123.532 122.820 0.156 0.000 2.601 147 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 147 A C -1.246 176.384 177.584 0.077 0.000 1.075 147 A CA -0.340 51.784 52.037 0.144 0.000 0.671 147 A CB 1.361 20.529 19.000 0.280 0.000 1.277 147 A HN 0.635 nan 8.150 nan 0.000 0.417 148 E N -0.243 119.958 120.200 0.002 0.000 2.390 148 E HA 0.798 5.148 4.350 -0.000 0.000 0.277 148 E C -0.690 175.888 176.600 -0.035 0.000 0.939 148 E CA -0.754 55.648 56.400 0.004 0.000 0.769 148 E CB 2.141 31.838 29.700 -0.005 0.000 1.251 148 E HN 1.996 nan 8.360 nan 0.000 0.450 149 A N 1.518 124.340 122.820 0.004 0.000 2.586 149 A HA 0.540 4.860 4.320 -0.000 0.000 0.291 149 A C -1.671 175.929 177.584 0.025 0.000 1.062 149 A CA -0.894 51.142 52.037 -0.002 0.000 0.666 149 A CB 1.699 20.704 19.000 0.009 0.000 1.281 149 A HN 0.600 nan 8.150 nan 0.000 0.421 150 E N 0.068 120.284 120.200 0.027 0.000 2.266 150 E HA 0.703 5.053 4.350 -0.000 0.000 0.268 150 E C -1.572 175.059 176.600 0.051 0.000 0.879 150 E CA -0.587 55.836 56.400 0.039 0.000 0.762 150 E CB 2.373 32.093 29.700 0.032 0.000 1.199 150 E HN 0.519 nan 8.360 nan 0.000 0.422 151 L N 1.378 122.634 121.223 0.056 0.000 2.424 151 L HA 0.552 4.892 4.340 -0.000 0.000 0.258 151 L C -0.651 176.261 176.870 0.070 0.000 0.995 151 L CA -0.902 53.976 54.840 0.063 0.000 0.821 151 L CB 2.228 44.307 42.059 0.034 0.000 1.383 151 L HN 0.278 nan 8.230 nan 0.000 0.410 152 K N 1.542 121.991 120.400 0.083 0.000 2.376 152 K HA 0.880 5.200 4.320 -0.000 0.000 0.257 152 K C -1.335 175.330 176.600 0.108 0.000 0.939 152 K CA -0.323 56.023 56.287 0.099 0.000 0.809 152 K CB 2.041 34.594 32.500 0.089 0.000 1.121 152 K HN 0.792 nan 8.250 nan 0.000 0.425 153 A N 4.101 126.999 122.820 0.129 0.000 2.344 153 A HA 0.767 5.087 4.320 -0.000 0.000 0.307 153 A C -1.228 176.465 177.584 0.181 0.000 1.151 153 A CA -0.981 51.124 52.037 0.115 0.000 0.842 153 A CB 1.554 20.563 19.000 0.015 0.000 1.350 153 A HN 0.812 nan 8.150 nan 0.000 0.459 154 M N 1.339 121.041 119.600 0.170 0.000 2.267 154 M HA 0.529 5.009 4.480 -0.000 0.000 0.289 154 M C -2.035 174.336 176.300 0.119 0.000 1.043 154 M CA -0.407 55.004 55.300 0.185 0.000 0.928 154 M CB 1.061 33.780 32.600 0.198 0.000 1.613 154 M HN 0.576 nan 8.290 nan 0.000 0.450 155 I N 4.777 125.433 120.570 0.143 0.000 2.308 155 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 155 I C 0.293 176.452 176.117 0.069 0.000 1.078 155 I CA -0.260 61.094 61.300 0.089 0.000 1.292 155 I CB 0.808 38.931 38.000 0.204 0.000 1.423 155 I HN 0.814 nan 8.210 nan 0.000 0.493 156 A N 5.497 128.282 122.820 -0.059 0.000 2.282 156 A HA 0.589 4.909 4.320 -0.000 0.000 0.324 156 A C -0.353 177.178 177.584 -0.089 0.000 1.119 156 A CA -0.602 51.406 52.037 -0.049 0.000 0.880 156 A CB 1.011 19.977 19.000 -0.058 0.000 1.294 156 A HN 0.600 nan 8.150 nan 0.000 0.493 157 E N -0.410 119.767 120.200 -0.039 0.000 2.316 157 E HA 0.256 4.606 4.350 -0.000 0.000 0.275 157 E C 0.986 177.542 176.600 -0.073 0.000 1.029 157 E CA 0.067 56.436 56.400 -0.052 0.000 0.871 157 E CB 0.678 30.372 29.700 -0.011 0.000 1.022 157 E HN 0.535 nan 8.360 nan 0.000 0.418 158 R N 2.544 122.982 120.500 -0.103 0.000 2.189 158 R HA -0.003 4.337 4.340 -0.000 0.000 0.218 158 R C -0.029 176.246 176.300 -0.041 0.000 1.074 158 R CA 0.991 57.033 56.100 -0.095 0.000 0.991 158 R CB 0.351 30.576 30.300 -0.125 0.000 0.883 158 R HN 0.591 nan 8.270 nan 0.000 0.457 159 E N 0.000 120.179 120.200 -0.036 0.000 2.725 159 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 159 E CA 0.000 56.390 56.400 -0.017 0.000 0.976 159 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440