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 2v0s_1_A DATA FIRST_RESID 8 DATA SEQUENCE ITILTLNING LNSAIKRHRL ASWIKSQDPS VCCIQETHLT CRDTHRLKIK DATA SEQUENCE GWRKIYQANG KQKKAGVAIL VSDKTDFKPT KIKRDKEGHY IMVKGSIQQE DATA SEQUENCE ELTILNIYAP NTGAPRFIKQ VLSDLQRDLD SHTLIMGDFN TPLSTLDRST DATA SEQUENCE RQKVNKDTQE LNSALHQADL IDIYRTLHPK STEYTFSTAN GESKIDHIVG DATA SEQUENCE SKALLSKCKR TEIITNYLSD HSAIKLELR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.139 176.117 0.036 0.000 1.063 8 I CA 0.000 61.320 61.300 0.034 0.000 1.566 8 I CB 0.000 38.025 38.000 0.042 0.000 1.214 9 T N 1.544 116.124 114.554 0.043 0.000 2.824 9 T HA 0.835 5.186 4.350 0.001 0.000 0.282 9 T C -0.706 174.027 174.700 0.056 0.000 0.993 9 T CA -0.553 61.574 62.100 0.044 0.000 0.967 9 T CB 1.539 70.426 68.868 0.032 0.000 0.960 9 T HN 0.603 nan 8.240 nan 0.000 0.441 10 I N 3.149 123.753 120.570 0.056 0.000 2.498 10 I HA 0.594 4.764 4.170 0.001 0.000 0.290 10 I C -1.262 174.895 176.117 0.066 0.000 1.032 10 I CA -1.246 60.093 61.300 0.063 0.000 1.073 10 I CB 2.080 40.120 38.000 0.066 0.000 1.251 10 I HN 0.449 nan 8.210 nan 0.000 0.426 11 L N 4.917 126.181 121.223 0.068 0.000 2.408 11 L HA 0.667 5.007 4.340 0.001 0.000 0.268 11 L C -0.582 176.342 176.870 0.089 0.000 0.986 11 L CA -0.040 54.848 54.840 0.080 0.000 0.820 11 L CB 2.124 44.222 42.059 0.065 0.000 1.303 11 L HN 0.634 nan 8.230 nan 0.000 0.411 12 T N 4.984 119.592 114.554 0.091 0.000 2.824 12 T HA 0.752 5.102 4.350 0.001 0.000 0.282 12 T C -1.706 173.022 174.700 0.047 0.000 0.993 12 T CA -0.373 61.766 62.100 0.066 0.000 0.967 12 T CB 0.770 69.674 68.868 0.061 0.000 0.960 12 T HN 0.636 nan 8.240 nan 0.000 0.441 13 L N 5.144 126.365 121.223 -0.003 0.000 2.543 13 L HA 0.574 4.915 4.340 0.001 0.000 0.265 13 L C -1.144 175.636 176.870 -0.151 0.000 0.945 13 L CA -0.611 54.181 54.840 -0.079 0.000 0.869 13 L CB 2.088 44.063 42.059 -0.139 0.000 1.294 13 L HN 0.639 nan 8.230 nan 0.000 0.405 14 N N 4.408 122.977 118.700 -0.219 0.000 2.406 14 N HA 0.092 4.833 4.740 0.001 0.000 0.251 14 N C 0.514 175.856 175.510 -0.279 0.000 1.069 14 N CA -0.068 52.776 53.050 -0.343 0.000 0.947 14 N CB 0.963 39.049 38.487 -0.668 0.000 1.111 14 N HN 0.803 nan 8.380 nan 0.000 0.497 15 I N 3.781 124.178 120.570 -0.288 0.000 3.419 15 I HA 0.116 4.287 4.170 0.001 0.000 0.286 15 I C 0.502 176.468 176.117 -0.252 0.000 1.268 15 I CA 0.265 61.407 61.300 -0.264 0.000 1.414 15 I CB -0.930 36.918 38.000 -0.253 0.000 1.074 15 I HN 0.709 nan 8.210 nan 0.000 0.457 16 N N 1.879 120.396 118.700 -0.305 0.000 2.740 16 N HA -0.149 4.592 4.740 0.001 0.000 0.248 16 N C 0.100 175.398 175.510 -0.353 0.000 1.062 16 N CA 1.120 54.007 53.050 -0.272 0.000 0.704 16 N CB -1.309 37.136 38.487 -0.069 0.000 0.968 16 N HN 0.856 nan 8.380 nan 0.000 0.547 17 G N -1.035 107.397 108.800 -0.613 0.000 2.784 17 G HA2 -0.039 3.921 3.960 0.001 0.000 0.686 17 G HA3 -0.039 3.921 3.960 0.001 0.000 0.686 17 G C -0.083 174.691 174.900 -0.210 0.000 1.156 17 G CA -0.204 44.618 45.100 -0.464 0.000 0.757 17 G HN 0.474 nan 8.290 nan 0.000 0.642 18 L N 0.654 121.796 121.223 -0.136 0.000 3.439 18 L HA 0.251 4.592 4.340 0.001 0.000 0.313 18 L C 1.428 178.267 176.870 -0.052 0.000 1.292 18 L CA -0.293 54.492 54.840 -0.093 0.000 1.020 18 L CB 0.355 42.349 42.059 -0.108 0.000 1.424 18 L HN 0.558 nan 8.230 nan 0.000 0.612 19 N N 0.006 118.693 118.700 -0.021 0.000 2.501 19 N HA -0.031 4.709 4.740 0.001 0.000 0.195 19 N C 0.352 175.855 175.510 -0.011 0.000 1.213 19 N CA 0.063 53.107 53.050 -0.010 0.000 0.864 19 N CB 0.365 38.861 38.487 0.016 0.000 0.999 19 N HN 0.236 nan 8.380 nan 0.000 0.454 20 S N -1.356 114.335 115.700 -0.015 0.000 2.513 20 S HA 0.658 5.128 4.470 0.001 0.000 0.299 20 S C 0.950 175.545 174.600 -0.008 0.000 1.087 20 S CA -0.836 57.358 58.200 -0.010 0.000 1.012 20 S CB 2.069 65.265 63.200 -0.007 0.000 1.044 20 S HN 0.039 nan 8.310 nan 0.000 0.485 21 A N 2.403 125.221 122.820 -0.003 0.000 1.940 21 A HA -0.022 4.298 4.320 0.001 0.000 0.219 21 A C 1.882 179.486 177.584 0.033 0.000 1.176 21 A CA 1.544 53.587 52.037 0.010 0.000 0.631 21 A CB -0.890 18.111 19.000 0.002 0.000 0.814 21 A HN 0.957 nan 8.150 nan 0.000 0.446 22 I N -0.362 120.219 120.570 0.019 0.000 2.252 22 I HA -0.168 4.003 4.170 0.001 0.000 0.245 22 I C 2.150 178.302 176.117 0.059 0.000 1.102 22 I CA 1.665 62.988 61.300 0.037 0.000 1.385 22 I CB -0.317 37.687 38.000 0.007 0.000 1.064 22 I HN 0.241 nan 8.210 nan 0.000 0.414 23 K N -0.102 120.309 120.400 0.017 0.000 2.063 23 K HA -0.172 4.149 4.320 0.001 0.000 0.208 23 K C 2.275 178.869 176.600 -0.009 0.000 1.048 23 K CA 1.560 57.841 56.287 -0.010 0.000 0.928 23 K CB -0.214 32.262 32.500 -0.039 0.000 0.713 23 K HN 0.319 nan 8.250 nan 0.000 0.442 24 R N -0.551 119.951 120.500 0.003 0.000 2.092 24 R HA -0.154 4.186 4.340 0.001 0.000 0.231 24 R C 2.300 178.615 176.300 0.025 0.000 1.119 24 R CA 1.593 57.690 56.100 -0.004 0.000 0.970 24 R CB -0.386 29.911 30.300 -0.005 0.000 0.864 24 R HN 0.375 nan 8.270 nan 0.000 0.440 25 H N 0.795 119.856 119.070 -0.015 0.000 2.326 25 H HA 0.013 4.569 4.556 0.001 0.000 0.301 25 H C 2.065 177.400 175.328 0.011 0.000 1.081 25 H CA 1.483 57.532 56.048 0.001 0.000 1.334 25 H CB 0.259 30.024 29.762 0.005 0.000 1.385 25 H HN -0.075 nan 8.280 nan 0.000 0.504 26 R N -0.074 120.460 120.500 0.058 0.000 2.092 26 R HA -0.077 4.263 4.340 0.001 0.000 0.231 26 R C 2.327 178.617 176.300 -0.015 0.000 1.119 26 R CA 0.953 57.066 56.100 0.021 0.000 0.970 26 R CB -0.734 29.609 30.300 0.071 0.000 0.864 26 R HN 0.351 nan 8.270 nan 0.000 0.440 27 L N 1.132 122.330 121.223 -0.040 0.000 2.017 27 L HA -0.097 4.244 4.340 0.001 0.000 0.208 27 L C 2.299 179.150 176.870 -0.032 0.000 1.073 27 L CA 2.067 56.883 54.840 -0.039 0.000 0.745 27 L CB -0.878 41.130 42.059 -0.085 0.000 0.894 27 L HN 0.134 nan 8.230 nan 0.000 0.432 28 A N -1.314 121.445 122.820 -0.101 0.000 1.917 28 A HA -0.245 4.075 4.320 0.001 0.000 0.219 28 A C 2.384 179.883 177.584 -0.142 0.000 1.182 28 A CA 2.316 54.269 52.037 -0.139 0.000 0.633 28 A CB -1.090 17.833 19.000 -0.128 0.000 0.819 28 A HN 0.574 nan 8.150 nan 0.000 0.448 29 S N -2.062 113.540 115.700 -0.163 0.000 2.368 29 S HA -0.183 4.287 4.470 0.001 0.000 0.224 29 S C 1.534 176.124 174.600 -0.016 0.000 1.029 29 S CA 1.323 59.459 58.200 -0.107 0.000 0.988 29 S CB -0.481 62.643 63.200 -0.127 0.000 0.838 29 S HN 0.812 nan 8.310 nan 0.000 0.462 30 W N 2.227 123.432 121.300 -0.158 0.000 2.381 30 W HA 0.028 4.689 4.660 0.000 0.000 0.301 30 W C 1.712 178.121 176.519 -0.184 0.000 1.205 30 W CA 0.856 58.116 57.345 -0.141 0.000 1.285 30 W CB -0.355 29.028 29.460 -0.129 0.000 1.133 30 W HN 0.162 nan 8.180 nan 0.000 0.521 31 I N 0.752 121.270 120.570 -0.086 0.000 2.179 31 I HA -0.346 3.825 4.170 0.001 0.000 0.242 31 I C 2.518 178.343 176.117 -0.488 0.000 1.088 31 I CA 1.916 62.954 61.300 -0.437 0.000 1.357 31 I CB -0.746 36.869 38.000 -0.642 0.000 1.051 31 I HN -0.045 nan 8.210 nan 0.000 0.409 32 K N 0.903 121.127 120.400 -0.292 0.000 2.063 32 K HA -0.186 4.134 4.320 0.001 0.000 0.208 32 K C 2.233 178.810 176.600 -0.038 0.000 1.048 32 K CA 1.969 58.243 56.287 -0.021 0.000 0.928 32 K CB -0.003 32.522 32.500 0.041 0.000 0.713 32 K HN 0.154 nan 8.250 nan 0.000 0.442 33 S N 0.749 116.360 115.700 -0.149 0.000 2.368 33 S HA -0.115 4.355 4.470 0.001 0.000 0.225 33 S C 1.836 176.286 174.600 -0.250 0.000 1.030 33 S CA 0.997 59.090 58.200 -0.179 0.000 0.999 33 S CB -0.167 62.904 63.200 -0.214 0.000 0.844 33 S HN 0.361 nan 8.310 nan 0.000 0.459 34 Q N 0.723 120.262 119.800 -0.435 0.000 2.230 34 Q HA -0.024 4.317 4.340 0.001 0.000 0.202 34 Q C 0.093 175.972 176.000 -0.200 0.000 0.963 34 Q CA 0.573 56.104 55.803 -0.454 0.000 0.866 34 Q CB -0.551 27.685 28.738 -0.836 0.000 0.931 34 Q HN 0.440 nan 8.270 nan 0.000 0.452 35 D N 0.375 120.732 120.400 -0.071 0.000 2.697 35 D HA -0.116 4.525 4.640 0.001 0.000 0.235 35 D C -2.362 174.054 176.300 0.194 0.000 1.167 35 D CA 0.180 54.291 54.000 0.184 0.000 0.656 35 D CB -0.165 40.700 40.800 0.108 0.000 1.025 35 D HN 0.205 nan 8.370 nan 0.000 0.419 36 P HA 0.165 nan 4.420 nan 0.000 0.278 36 P C 0.675 178.169 177.300 0.323 0.000 1.238 36 P CA -0.423 62.781 63.100 0.173 0.000 0.794 36 P CB 1.404 33.149 31.700 0.075 0.000 0.955 37 S N 0.602 116.408 115.700 0.175 0.000 2.368 37 S HA 0.021 4.491 4.470 0.001 0.000 0.224 37 S C 0.965 175.667 174.600 0.170 0.000 1.029 37 S CA 0.719 58.998 58.200 0.133 0.000 0.988 37 S CB -0.095 63.143 63.200 0.064 0.000 0.838 37 S HN 0.398 nan 8.310 nan 0.000 0.462 38 V N 0.232 120.232 119.914 0.144 0.000 2.760 38 V HA 0.479 4.599 4.120 0.001 0.000 0.309 38 V C -0.884 175.271 176.094 0.100 0.000 1.077 38 V CA -1.048 61.314 62.300 0.103 0.000 0.910 38 V CB 1.644 33.472 31.823 0.008 0.000 1.008 38 V HN 0.371 nan 8.190 nan 0.000 0.424 39 C N 5.198 124.549 119.300 0.085 0.000 2.396 39 C HA 0.716 5.177 4.460 0.001 0.000 0.321 39 C C -0.022 174.991 174.990 0.040 0.000 1.233 39 C CA -0.399 58.642 59.018 0.040 0.000 1.440 39 C CB -0.184 27.529 27.740 -0.045 0.000 2.110 39 C HN 0.993 nan 8.230 nan 0.000 0.473 40 C N 7.329 126.659 119.300 0.049 0.000 2.264 40 C HA 0.601 5.061 4.460 0.001 0.000 0.324 40 C C -0.136 174.868 174.990 0.023 0.000 1.267 40 C CA -0.673 58.376 59.018 0.052 0.000 1.618 40 C CB -0.563 27.224 27.740 0.078 0.000 2.278 40 C HN 0.713 nan 8.230 nan 0.000 0.499 41 I N 3.617 124.186 120.570 -0.003 0.000 2.441 41 I HA 0.428 4.599 4.170 0.001 0.000 0.295 41 I C -0.184 175.886 176.117 -0.079 0.000 0.994 41 I CA -0.257 61.008 61.300 -0.058 0.000 1.144 41 I CB 1.712 39.663 38.000 -0.081 0.000 1.314 41 I HN 0.656 nan 8.210 nan 0.000 0.445 42 Q N 3.370 123.080 119.800 -0.149 0.000 2.351 42 Q HA 0.468 4.809 4.340 0.001 0.000 0.273 42 Q C -0.660 175.096 176.000 -0.408 0.000 1.077 42 Q CA -0.696 54.970 55.803 -0.228 0.000 0.843 42 Q CB 1.434 30.053 28.738 -0.198 0.000 1.367 42 Q HN 0.432 nan 8.270 nan 0.000 0.449 43 E N 0.017 119.890 120.200 -0.546 0.000 2.271 43 E HA -0.238 4.113 4.350 0.001 0.000 0.223 43 E C 0.107 176.364 176.600 -0.571 0.000 1.223 43 E CA 0.680 56.707 56.400 -0.622 0.000 0.704 43 E CB -1.382 27.868 29.700 -0.750 0.000 1.194 43 E HN 0.913 nan 8.360 nan 0.000 0.375 44 T N -3.687 110.673 114.554 -0.324 0.000 2.915 44 T HA -0.204 4.146 4.350 0.001 0.000 0.269 44 T C 0.853 175.457 174.700 -0.160 0.000 1.071 44 T CA 1.582 63.542 62.100 -0.234 0.000 1.132 44 T CB -0.396 68.397 68.868 -0.126 0.000 0.878 44 T HN 0.669 nan 8.240 nan 0.000 0.479 45 H N 0.321 119.311 119.070 -0.132 0.000 2.921 45 H HA -0.104 4.453 4.556 0.000 0.000 0.281 45 H C -0.573 174.713 175.328 -0.071 0.000 1.165 45 H CA -0.037 55.952 56.048 -0.098 0.000 1.151 45 H CB -2.068 27.643 29.762 -0.086 0.000 1.311 45 H HN 0.426 nan 8.280 nan 0.000 0.361 46 L N 1.914 123.158 121.223 0.035 0.000 2.326 46 L HA 0.221 4.561 4.340 0.001 0.000 0.278 46 L C 1.335 178.210 176.870 0.009 0.000 1.092 46 L CA -0.209 54.634 54.840 0.005 0.000 0.810 46 L CB 1.192 43.237 42.059 -0.025 0.000 1.153 46 L HN 0.168 nan 8.230 nan 0.000 0.439 47 T N -2.293 112.267 114.554 0.011 0.000 2.828 47 T HA 0.056 4.406 4.350 0.001 0.000 0.290 47 T C 1.426 176.140 174.700 0.024 0.000 1.019 47 T CA -0.572 61.537 62.100 0.016 0.000 1.031 47 T CB 1.037 69.916 68.868 0.019 0.000 1.001 47 T HN 0.841 nan 8.240 nan 0.000 0.531 48 C N 0.658 119.973 119.300 0.025 0.000 2.419 48 C HA 0.043 4.503 4.460 0.001 0.000 0.283 48 C C 2.400 177.420 174.990 0.050 0.000 1.373 48 C CA 0.024 59.062 59.018 0.033 0.000 1.781 48 C CB -1.543 26.213 27.740 0.027 0.000 1.886 48 C HN 0.949 nan 8.230 nan 0.000 0.520 49 R N 0.844 121.376 120.500 0.052 0.000 2.299 49 R HA 0.057 4.397 4.340 0.001 0.000 0.197 49 R C 0.599 176.979 176.300 0.134 0.000 0.971 49 R CA 0.788 56.932 56.100 0.073 0.000 1.030 49 R CB -0.156 30.175 30.300 0.053 0.000 0.932 49 R HN 0.526 nan 8.270 nan 0.000 0.477 50 D N -0.878 119.586 120.400 0.107 0.000 2.479 50 D HA -0.005 4.635 4.640 0.001 0.000 0.218 50 D C 1.214 177.503 176.300 -0.019 0.000 1.177 50 D CA 0.393 54.441 54.000 0.081 0.000 0.830 50 D CB 0.755 41.560 40.800 0.009 0.000 1.014 50 D HN 0.150 nan 8.370 nan 0.000 0.503 51 T N -1.406 113.181 114.554 0.057 0.000 2.929 51 T HA -0.206 4.144 4.350 0.001 0.000 0.271 51 T C 1.873 176.576 174.700 0.006 0.000 1.085 51 T CA 1.001 63.112 62.100 0.018 0.000 1.125 51 T CB -0.537 68.360 68.868 0.049 0.000 0.874 51 T HN 0.353 nan 8.240 nan 0.000 0.494 52 H N 1.631 120.706 119.070 0.009 0.000 2.521 52 H HA 0.099 4.655 4.556 0.001 0.000 0.286 52 H C 1.995 177.328 175.328 0.009 0.000 1.034 52 H CA 0.799 56.852 56.048 0.009 0.000 1.278 52 H CB -0.444 29.324 29.762 0.010 0.000 1.386 52 H HN 0.384 nan 8.280 nan 0.000 0.567 53 R N 0.100 120.213 120.500 -0.645 0.000 2.189 53 R HA -0.003 4.337 4.340 0.001 0.000 0.223 53 R C 0.390 176.590 176.300 -0.165 0.000 1.092 53 R CA 0.209 56.052 56.100 -0.428 0.000 0.989 53 R CB -0.046 30.021 30.300 -0.388 0.000 0.876 53 R HN 0.131 nan 8.270 nan 0.000 0.457 54 L N 2.177 123.331 121.223 -0.114 0.000 2.312 54 L HA 0.170 4.510 4.340 0.001 0.000 0.287 54 L C -0.824 176.033 176.870 -0.022 0.000 1.091 54 L CA 0.513 55.317 54.840 -0.059 0.000 0.846 54 L CB 0.287 42.315 42.059 -0.052 0.000 1.219 54 L HN -0.141 nan 8.230 nan 0.000 0.439 55 K N 6.337 126.733 120.400 -0.007 0.000 2.507 55 K HA 0.594 4.914 4.320 0.001 0.000 0.251 55 K C -1.341 175.281 176.600 0.037 0.000 0.943 55 K CA -0.533 55.769 56.287 0.025 0.000 0.794 55 K CB 2.297 34.818 32.500 0.035 0.000 1.188 55 K HN 0.435 nan 8.250 nan 0.000 0.428 56 I N 2.910 123.524 120.570 0.074 0.000 2.468 56 I HA 0.212 4.382 4.170 0.001 0.000 0.285 56 I C -0.325 175.913 176.117 0.203 0.000 1.039 56 I CA -0.944 60.418 61.300 0.104 0.000 1.074 56 I CB 1.844 39.877 38.000 0.055 0.000 1.228 56 I HN 0.481 nan 8.210 nan 0.000 0.436 57 K N 4.793 125.292 120.400 0.164 0.000 2.447 57 K HA 0.287 4.607 4.320 0.001 0.000 0.281 57 K C 1.074 177.831 176.600 0.261 0.000 1.031 57 K CA 1.325 57.706 56.287 0.156 0.000 1.019 57 K CB 0.390 32.952 32.500 0.103 0.000 0.918 57 K HN 0.911 nan 8.250 nan 0.000 0.476 58 G N 3.994 112.869 108.800 0.126 0.000 2.232 58 G HA2 -0.191 3.769 3.960 0.001 0.000 0.226 58 G HA3 -0.191 3.769 3.960 0.001 0.000 0.226 58 G C -0.391 174.294 174.900 -0.358 0.000 0.996 58 G CA -0.048 44.987 45.100 -0.109 0.000 0.626 58 G HN 0.645 nan 8.290 nan 0.000 0.509 59 W N 1.358 122.645 121.300 -0.022 0.000 2.104 59 W HA 0.469 5.129 4.660 0.000 0.000 0.291 59 W C 1.016 177.510 176.519 -0.042 0.000 0.936 59 W CA -0.831 56.496 57.345 -0.031 0.000 1.856 59 W CB 0.223 29.664 29.460 -0.031 0.000 2.036 59 W HN 0.128 nan 8.180 nan 0.000 0.393 60 R N 0.765 121.293 120.500 0.047 0.000 2.062 60 R HA -0.039 4.301 4.340 0.001 0.000 0.229 60 R C 0.762 177.046 176.300 -0.027 0.000 1.128 60 R CA 0.843 56.952 56.100 0.016 0.000 0.960 60 R CB 0.203 30.497 30.300 -0.010 0.000 0.855 60 R HN -0.020 nan 8.270 nan 0.000 0.432 61 K N 1.663 122.027 120.400 -0.060 0.000 2.338 61 K HA 0.200 4.520 4.320 0.001 0.000 0.290 61 K C -0.557 175.872 176.600 -0.284 0.000 1.069 61 K CA 0.381 56.544 56.287 -0.208 0.000 0.941 61 K CB 0.537 32.961 32.500 -0.127 0.000 1.023 61 K HN 0.101 nan 8.250 nan 0.000 0.477 62 I N 4.256 124.594 120.570 -0.386 0.000 2.468 62 I HA 0.214 4.384 4.170 0.001 0.000 0.285 62 I C -1.051 174.871 176.117 -0.326 0.000 1.039 62 I CA -1.026 60.122 61.300 -0.253 0.000 1.074 62 I CB 1.076 39.031 38.000 -0.076 0.000 1.228 62 I HN 0.413 nan 8.210 nan 0.000 0.436 63 Y N 4.713 125.051 120.300 0.064 0.000 2.341 63 Y HA 0.557 5.108 4.550 0.001 0.000 0.337 63 Y C 0.063 175.992 175.900 0.048 0.000 1.014 63 Y CA -0.624 57.515 58.100 0.065 0.000 1.111 63 Y CB 1.428 39.936 38.460 0.080 0.000 1.194 63 Y HN 0.438 nan 8.280 nan 0.000 0.462 64 Q N 1.712 121.622 119.800 0.183 0.000 2.397 64 Q HA 0.864 5.205 4.340 0.001 0.000 0.275 64 Q C -1.385 174.663 176.000 0.079 0.000 1.090 64 Q CA -1.328 54.535 55.803 0.100 0.000 0.809 64 Q CB 2.953 31.725 28.738 0.056 0.000 1.362 64 Q HN 0.763 nan 8.270 nan 0.000 0.431 65 A N 2.410 125.257 122.820 0.045 0.000 2.343 65 A HA 0.786 5.106 4.320 0.001 0.000 0.308 65 A C -1.242 176.337 177.584 -0.009 0.000 1.092 65 A CA -0.555 51.487 52.037 0.008 0.000 0.751 65 A CB 0.688 19.673 19.000 -0.026 0.000 1.203 65 A HN 0.810 nan 8.150 nan 0.000 0.452 66 N N 0.321 119.015 118.700 -0.010 0.000 2.331 66 N HA 0.623 5.364 4.740 0.001 0.000 0.280 66 N C 0.150 175.658 175.510 -0.004 0.000 1.155 66 N CA -0.213 52.831 53.050 -0.009 0.000 0.822 66 N CB 1.930 40.420 38.487 0.005 0.000 1.619 66 N HN 0.783 nan 8.380 nan 0.000 0.476 67 G N -0.167 108.632 108.800 -0.003 0.000 2.531 67 G HA2 0.240 4.201 3.960 0.001 0.000 0.281 67 G HA3 0.240 4.201 3.960 0.001 0.000 0.281 67 G C 0.149 175.056 174.900 0.011 0.000 1.382 67 G CA -0.377 44.729 45.100 0.011 0.000 1.045 67 G HN 0.464 nan 8.290 nan 0.000 0.533 68 K N -0.711 119.698 120.400 0.014 0.000 2.379 68 K HA 0.120 4.440 4.320 0.001 0.000 0.194 68 K C 0.935 177.539 176.600 0.007 0.000 1.031 68 K CA 0.320 56.615 56.287 0.013 0.000 1.037 68 K CB 0.338 32.846 32.500 0.015 0.000 0.824 68 K HN 0.402 nan 8.250 nan 0.000 0.516 69 Q N 0.350 120.151 119.800 0.002 0.000 2.240 69 Q HA 0.257 4.597 4.340 0.001 0.000 0.260 69 Q C -0.573 175.412 176.000 -0.024 0.000 1.018 69 Q CA -0.572 55.224 55.803 -0.011 0.000 0.898 69 Q CB 1.376 30.105 28.738 -0.015 0.000 1.301 69 Q HN -0.129 nan 8.270 nan 0.000 0.469 70 K N 2.059 122.432 120.400 -0.045 0.000 2.751 70 K HA 0.087 4.408 4.320 0.001 0.000 0.252 70 K C -0.532 175.957 176.600 -0.184 0.000 1.277 70 K CA 0.089 56.339 56.287 -0.061 0.000 1.226 70 K CB -0.268 32.202 32.500 -0.051 0.000 1.658 70 K HN 0.348 nan 8.250 nan 0.000 0.303 71 K N -1.549 118.775 120.400 -0.128 0.000 2.555 71 K HA 0.672 4.992 4.320 0.001 0.000 0.279 71 K C -0.289 176.307 176.600 -0.007 0.000 0.986 71 K CA -0.584 55.599 56.287 -0.174 0.000 0.880 71 K CB 1.334 33.760 32.500 -0.124 0.000 1.474 71 K HN 0.037 nan 8.250 nan 0.000 0.433 72 A N 0.509 123.359 122.820 0.049 0.000 5.684 72 A HA 0.120 4.441 4.320 0.001 0.000 0.306 72 A C 0.772 178.310 177.584 -0.077 0.000 1.885 72 A CA 1.699 53.695 52.037 -0.068 0.000 0.721 72 A CB -2.499 16.280 19.000 -0.368 0.000 1.295 72 A HN 2.613 nan 8.150 nan 0.000 0.386 73 G N -3.445 105.289 108.800 -0.110 0.000 3.039 73 G HA2 0.559 4.520 3.960 0.001 0.000 0.686 73 G HA3 0.559 4.520 3.960 0.001 0.000 0.686 73 G C -0.003 174.845 174.900 -0.087 0.000 1.066 73 G CA 0.432 45.489 45.100 -0.072 0.000 0.774 73 G HN 2.758 nan 8.290 nan 0.000 0.591 74 V N -0.369 119.524 119.914 -0.034 0.000 3.007 74 V HA 1.082 5.202 4.120 0.001 0.000 0.311 74 V C 0.256 176.360 176.094 0.017 0.000 1.120 74 V CA -0.345 61.952 62.300 -0.006 0.000 0.980 74 V CB 1.730 33.592 31.823 0.065 0.000 1.033 74 V HN 2.773 nan 8.190 nan 0.000 0.429 75 A N 3.234 126.068 122.820 0.023 0.000 2.515 75 A HA 0.920 5.241 4.320 0.001 0.000 0.298 75 A C -1.161 176.466 177.584 0.070 0.000 1.059 75 A CA -0.648 51.416 52.037 0.046 0.000 0.698 75 A CB 1.689 20.694 19.000 0.008 0.000 1.289 75 A HN 0.991 nan 8.150 nan 0.000 0.404 76 I N 2.173 122.816 120.570 0.121 0.000 2.382 76 I HA 0.346 4.516 4.170 0.001 0.000 0.286 76 I C -1.276 174.916 176.117 0.125 0.000 1.002 76 I CA -0.546 60.832 61.300 0.130 0.000 1.135 76 I CB 1.564 39.662 38.000 0.164 0.000 1.288 76 I HN 0.447 nan 8.210 nan 0.000 0.448 77 L N 7.452 128.728 121.223 0.088 0.000 2.317 77 L HA 0.589 4.930 4.340 0.001 0.000 0.281 77 L C -0.302 176.695 176.870 0.212 0.000 1.024 77 L CA -0.627 54.289 54.840 0.127 0.000 0.810 77 L CB 1.717 43.834 42.059 0.095 0.000 1.240 77 L HN 0.221 nan 8.230 nan 0.000 0.427 78 V N 0.980 121.012 119.914 0.198 0.000 2.540 78 V HA 0.441 4.562 4.120 0.001 0.000 0.302 78 V C 0.182 176.283 176.094 0.012 0.000 1.035 78 V CA -0.772 61.590 62.300 0.103 0.000 0.873 78 V CB 1.754 33.540 31.823 -0.062 0.000 0.992 78 V HN 0.809 nan 8.190 nan 0.000 0.428 79 S N 2.301 117.885 115.700 -0.194 0.000 2.560 79 S HA 0.025 4.495 4.470 0.001 0.000 0.284 79 S C 1.006 175.322 174.600 -0.473 0.000 1.327 79 S CA -0.289 57.412 58.200 -0.832 0.000 1.055 79 S CB 0.516 63.344 63.200 -0.619 0.000 0.868 79 S HN 0.766 nan 8.310 nan 0.000 0.506 80 D N 2.948 123.019 120.400 -0.548 0.000 2.265 80 D HA -0.055 4.585 4.640 0.001 0.000 0.208 80 D C 1.369 177.538 176.300 -0.218 0.000 0.977 80 D CA 1.060 54.887 54.000 -0.289 0.000 0.871 80 D CB 0.118 40.761 40.800 -0.262 0.000 0.925 80 D HN 0.494 nan 8.370 nan 0.000 0.485 81 K N -0.003 120.236 120.400 -0.269 0.000 2.459 81 K HA 0.075 4.395 4.320 0.001 0.000 0.193 81 K C 0.347 176.888 176.600 -0.099 0.000 1.030 81 K CA 0.249 56.437 56.287 -0.164 0.000 1.026 81 K CB 0.149 32.547 32.500 -0.170 0.000 0.809 81 K HN 0.074 nan 8.250 nan 0.000 0.504 82 T N 1.935 116.433 114.554 -0.093 0.000 2.767 82 T HA 0.078 4.428 4.350 0.001 0.000 0.288 82 T C -0.360 174.366 174.700 0.043 0.000 0.963 82 T CA -0.530 61.564 62.100 -0.010 0.000 1.019 82 T CB 1.441 70.314 68.868 0.007 0.000 0.923 82 T HN -0.064 nan 8.240 nan 0.000 0.468 83 D N 2.886 123.322 120.400 0.060 0.000 2.468 83 D HA 0.171 4.811 4.640 0.001 0.000 0.218 83 D C -0.960 175.425 176.300 0.140 0.000 1.155 83 D CA -0.641 53.400 54.000 0.069 0.000 0.924 83 D CB -0.305 40.511 40.800 0.027 0.000 1.029 83 D HN 0.278 nan 8.370 nan 0.000 0.515 84 F N 3.554 123.515 119.950 0.019 0.000 2.410 84 F HA 0.404 4.931 4.527 0.001 0.000 0.349 84 F C -0.289 175.542 175.800 0.051 0.000 1.117 84 F CA -0.735 57.292 58.000 0.045 0.000 1.104 84 F CB 0.940 39.990 39.000 0.083 0.000 1.122 84 F HN -0.096 nan 8.300 nan 0.000 0.483 85 K N 8.557 128.563 120.400 -0.656 0.000 2.404 85 K HA 0.339 4.659 4.320 0.001 0.000 0.257 85 K C -2.733 173.355 176.600 -0.853 0.000 1.026 85 K CA -2.053 53.902 56.287 -0.554 0.000 0.951 85 K CB 1.260 33.602 32.500 -0.263 0.000 1.203 85 K HN 0.390 nan 8.250 nan 0.000 0.446 86 P HA 0.087 nan 4.420 nan 0.000 0.275 86 P C 0.392 177.547 177.300 -0.241 0.000 1.228 86 P CA -0.021 62.776 63.100 -0.506 0.000 0.786 86 P CB 0.984 32.606 31.700 -0.129 0.000 0.927 87 T N -1.196 113.271 114.554 -0.145 0.000 2.964 87 T HA 0.239 4.590 4.350 0.001 0.000 0.250 87 T C 0.392 175.071 174.700 -0.035 0.000 0.982 87 T CA 0.155 62.211 62.100 -0.072 0.000 0.959 87 T CB 0.432 69.270 68.868 -0.051 0.000 1.141 87 T HN 0.420 nan 8.240 nan 0.000 0.494 88 K N 0.253 120.637 120.400 -0.026 0.000 2.542 88 K HA 0.634 4.954 4.320 0.001 0.000 0.259 88 K C -2.361 174.217 176.600 -0.037 0.000 0.932 88 K CA -0.896 55.382 56.287 -0.015 0.000 0.820 88 K CB 1.913 34.418 32.500 0.008 0.000 1.345 88 K HN 0.117 nan 8.250 nan 0.000 0.432 89 I N 2.950 123.496 120.570 -0.039 0.000 2.512 89 I HA 0.325 4.496 4.170 0.001 0.000 0.287 89 I C -1.166 174.959 176.117 0.013 0.000 1.069 89 I CA -0.518 60.749 61.300 -0.056 0.000 1.056 89 I CB 1.912 39.833 38.000 -0.132 0.000 1.229 89 I HN 0.336 nan 8.210 nan 0.000 0.429 90 K N 5.976 126.407 120.400 0.051 0.000 2.450 90 K HA 0.612 4.932 4.320 0.001 0.000 0.257 90 K C -1.001 175.669 176.600 0.115 0.000 0.953 90 K CA -0.584 55.757 56.287 0.091 0.000 0.844 90 K CB 1.081 33.654 32.500 0.121 0.000 1.103 90 K HN 0.446 nan 8.250 nan 0.000 0.429 91 R N 2.663 123.196 120.500 0.055 0.000 2.338 91 R HA 0.226 4.566 4.340 0.001 0.000 0.317 91 R C -0.826 175.378 176.300 -0.159 0.000 0.968 91 R CA -1.038 55.049 56.100 -0.022 0.000 0.849 91 R CB 1.065 31.367 30.300 0.004 0.000 1.128 91 R HN 0.612 nan 8.270 nan 0.000 0.448 92 D N 2.576 122.688 120.400 -0.480 0.000 2.417 92 D HA -0.043 4.597 4.640 0.001 0.000 0.250 92 D C 0.879 177.047 176.300 -0.220 0.000 1.166 92 D CA 0.096 53.718 54.000 -0.630 0.000 0.881 92 D CB 1.060 41.196 40.800 -1.108 0.000 1.164 92 D HN 0.539 nan 8.370 nan 0.000 0.467 93 K N 2.747 123.082 120.400 -0.109 0.000 2.362 93 K HA -0.085 4.235 4.320 0.001 0.000 0.200 93 K C 0.590 177.187 176.600 -0.005 0.000 1.046 93 K CA 0.918 57.184 56.287 -0.034 0.000 0.952 93 K CB 0.187 32.684 32.500 -0.004 0.000 0.753 93 K HN 0.281 nan 8.250 nan 0.000 0.466 94 E N 0.450 120.658 120.200 0.013 0.000 2.479 94 E HA 0.048 4.398 4.350 0.001 0.000 0.193 94 E C 0.956 177.611 176.600 0.092 0.000 1.049 94 E CA 0.665 57.125 56.400 0.099 0.000 0.870 94 E CB 0.630 30.448 29.700 0.198 0.000 0.944 94 E HN 0.593 nan 8.360 nan 0.000 0.492 95 G N 1.653 110.450 108.800 -0.004 0.000 2.147 95 G HA2 -0.289 3.671 3.960 0.001 0.000 0.244 95 G HA3 -0.289 3.671 3.960 0.001 0.000 0.244 95 G C 0.630 175.486 174.900 -0.072 0.000 1.005 95 G CA 0.419 45.488 45.100 -0.052 0.000 0.713 95 G HN 0.407 nan 8.290 nan 0.000 0.515 96 H N -1.539 117.569 119.070 0.064 0.000 2.575 96 H HA 0.288 4.844 4.556 0.000 0.000 0.267 96 H C 0.805 176.327 175.328 0.323 0.000 0.966 96 H CA 1.381 57.559 56.048 0.216 0.000 1.165 96 H CB 0.600 30.505 29.762 0.238 0.000 1.433 96 H HN 0.818 nan 8.280 nan 0.000 0.544 97 Y N -1.424 119.033 120.300 0.262 0.000 2.641 97 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 97 Y C -1.930 174.048 175.900 0.129 0.000 1.174 97 Y CA -1.562 56.651 58.100 0.188 0.000 1.057 97 Y CB 1.286 39.847 38.460 0.169 0.000 1.322 97 Y HN -0.145 nan 8.280 nan 0.000 0.457 98 I N 4.059 124.838 120.570 0.349 0.000 2.644 98 I HA 0.507 4.678 4.170 0.001 0.000 0.291 98 I C -1.792 174.471 176.117 0.243 0.000 1.180 98 I CA -1.195 60.254 61.300 0.249 0.000 1.040 98 I CB 2.016 40.102 38.000 0.143 0.000 1.255 98 I HN 0.967 nan 8.210 nan 0.000 0.422 99 M N 8.229 127.953 119.600 0.207 0.000 2.205 99 M HA 0.604 5.084 4.480 0.001 0.000 0.344 99 M C -2.015 174.325 176.300 0.066 0.000 1.085 99 M CA -0.520 54.855 55.300 0.124 0.000 1.001 99 M CB 1.506 34.166 32.600 0.100 0.000 1.626 99 M HN 0.408 nan 8.290 nan 0.000 0.442 100 V N 5.575 125.520 119.914 0.051 0.000 2.487 100 V HA 0.508 4.628 4.120 0.001 0.000 0.298 100 V C -0.727 175.430 176.094 0.106 0.000 1.028 100 V CA -0.751 61.558 62.300 0.014 0.000 0.860 100 V CB 2.088 33.873 31.823 -0.063 0.000 0.991 100 V HN 0.832 nan 8.190 nan 0.000 0.427 101 K N 2.828 123.300 120.400 0.121 0.000 2.259 101 K HA 0.904 5.224 4.320 0.001 0.000 0.252 101 K C 0.110 176.818 176.600 0.180 0.000 0.936 101 K CA -0.515 55.869 56.287 0.161 0.000 0.810 101 K CB 2.464 35.025 32.500 0.100 0.000 1.143 101 K HN 0.931 nan 8.250 nan 0.000 0.427 102 G N 0.068 108.979 108.800 0.184 0.000 2.341 102 G HA2 0.342 4.303 3.960 0.001 0.000 0.299 102 G HA3 0.342 4.303 3.960 0.001 0.000 0.299 102 G C -1.592 173.313 174.900 0.009 0.000 1.274 102 G CA -0.685 44.380 45.100 -0.057 0.000 0.853 102 G HN 0.560 nan 8.290 nan 0.000 0.493 103 S N -1.233 114.389 115.700 -0.130 0.000 2.570 103 S HA 0.823 5.294 4.470 0.001 0.000 0.286 103 S C -0.976 173.648 174.600 0.039 0.000 1.099 103 S CA -0.747 57.435 58.200 -0.030 0.000 0.913 103 S CB 1.973 65.126 63.200 -0.078 0.000 1.085 103 S HN 0.755 nan 8.310 nan 0.000 0.480 104 I N 1.785 122.409 120.570 0.090 0.000 2.439 104 I HA 0.333 4.503 4.170 0.001 0.000 0.285 104 I C -0.329 175.813 176.117 0.042 0.000 1.021 104 I CA -0.450 60.915 61.300 0.108 0.000 1.091 104 I CB 1.674 39.765 38.000 0.152 0.000 1.242 104 I HN 0.866 nan 8.210 nan 0.000 0.439 105 Q N 5.599 125.413 119.800 0.023 0.000 2.437 105 Q HA -0.285 4.055 4.340 0.001 0.000 0.354 105 Q C 0.182 176.177 176.000 -0.008 0.000 1.402 105 Q CA 0.428 56.234 55.803 0.004 0.000 1.020 105 Q CB -0.948 27.794 28.738 0.008 0.000 1.220 105 Q HN 0.782 nan 8.270 nan 0.000 0.368 106 Q N -2.595 117.193 119.800 -0.021 0.000 2.284 106 Q HA -0.233 4.108 4.340 0.001 0.000 0.205 106 Q C -0.712 175.261 176.000 -0.045 0.000 0.682 106 Q CA 2.039 57.821 55.803 -0.034 0.000 1.401 106 Q CB -0.680 28.041 28.738 -0.028 0.000 1.643 106 Q HN 0.572 nan 8.270 nan 0.000 0.717 107 E N 1.530 121.708 120.200 -0.036 0.000 2.081 107 E HA 0.197 4.547 4.350 0.001 0.000 0.281 107 E C -0.247 176.305 176.600 -0.080 0.000 0.986 107 E CA -0.180 56.187 56.400 -0.054 0.000 0.796 107 E CB 0.701 30.388 29.700 -0.021 0.000 1.085 107 E HN 0.264 nan 8.360 nan 0.000 0.398 108 E N 1.912 121.991 120.200 -0.201 0.000 2.354 108 E HA 0.292 4.643 4.350 0.001 0.000 0.269 108 E C -0.479 175.977 176.600 -0.240 0.000 1.036 108 E CA -0.401 55.823 56.400 -0.293 0.000 0.876 108 E CB 0.942 30.291 29.700 -0.585 0.000 1.009 108 E HN 0.074 nan 8.360 nan 0.000 0.416 109 L N 1.823 123.066 121.223 0.034 0.000 2.455 109 L HA 0.325 4.666 4.340 0.001 0.000 0.264 109 L C -1.027 176.014 176.870 0.285 0.000 0.968 109 L CA -0.249 54.716 54.840 0.208 0.000 0.827 109 L CB 2.562 44.720 42.059 0.165 0.000 1.317 109 L HN 0.408 nan 8.230 nan 0.000 0.407 110 T N 5.445 120.169 114.554 0.284 0.000 2.809 110 T HA 0.683 5.033 4.350 0.001 0.000 0.284 110 T C -0.443 174.330 174.700 0.121 0.000 0.992 110 T CA -0.102 62.102 62.100 0.174 0.000 0.957 110 T CB 0.596 69.522 68.868 0.097 0.000 0.942 110 T HN 0.339 nan 8.240 nan 0.000 0.439 111 I N 4.059 124.692 120.570 0.106 0.000 2.389 111 I HA 0.437 4.608 4.170 0.001 0.000 0.288 111 I C -0.948 175.223 176.117 0.090 0.000 0.999 111 I CA -1.049 60.307 61.300 0.092 0.000 1.129 111 I CB 1.801 39.847 38.000 0.077 0.000 1.288 111 I HN 0.306 nan 8.210 nan 0.000 0.444 112 L N 7.280 128.559 121.223 0.094 0.000 2.294 112 L HA 0.501 4.842 4.340 0.001 0.000 0.283 112 L C -0.559 176.396 176.870 0.142 0.000 1.015 112 L CA -0.116 54.782 54.840 0.098 0.000 0.831 112 L CB 0.969 43.052 42.059 0.040 0.000 1.217 112 L HN 0.493 nan 8.230 nan 0.000 0.420 113 N N 5.596 124.398 118.700 0.170 0.000 2.422 113 N HA 0.408 5.149 4.740 0.001 0.000 0.266 113 N C -1.286 174.373 175.510 0.248 0.000 1.007 113 N CA -0.168 52.997 53.050 0.192 0.000 0.941 113 N CB 0.973 39.555 38.487 0.158 0.000 1.115 113 N HN 0.754 nan 8.380 nan 0.000 0.492 114 I N 3.379 124.111 120.570 0.271 0.000 2.545 114 I HA 0.399 4.569 4.170 0.001 0.000 0.292 114 I C -1.780 174.551 176.117 0.357 0.000 1.040 114 I CA -0.988 60.498 61.300 0.310 0.000 1.068 114 I CB 1.367 39.477 38.000 0.183 0.000 1.251 114 I HN 0.511 nan 8.210 nan 0.000 0.424 115 Y N 7.947 128.379 120.300 0.219 0.000 2.426 115 Y HA 0.768 5.319 4.550 0.000 0.000 0.325 115 Y C -0.527 175.468 175.900 0.158 0.000 0.989 115 Y CA -1.119 57.066 58.100 0.141 0.000 1.284 115 Y CB 0.924 39.410 38.460 0.043 0.000 1.104 115 Y HN 0.632 nan 8.280 nan 0.000 0.481 116 A N 8.412 131.079 122.820 -0.256 0.000 2.340 116 A HA 0.654 4.974 4.320 0.001 0.000 0.268 116 A C -2.511 174.566 177.584 -0.845 0.000 1.100 116 A CA -1.640 50.066 52.037 -0.551 0.000 0.803 116 A CB -0.110 18.784 19.000 -0.177 0.000 1.043 116 A HN 0.589 nan 8.150 nan 0.000 0.488 117 P HA 0.063 nan 4.420 nan 0.000 0.272 117 P C -0.230 176.869 177.300 -0.336 0.000 1.230 117 P CA -0.158 62.574 63.100 -0.613 0.000 0.788 117 P CB 0.494 31.839 31.700 -0.592 0.000 0.949 118 N N -0.834 117.748 118.700 -0.197 0.000 2.515 118 N HA -0.040 4.700 4.740 0.001 0.000 0.185 118 N C 0.200 175.664 175.510 -0.076 0.000 1.109 118 N CA 0.262 53.250 53.050 -0.102 0.000 0.903 118 N CB -0.667 37.792 38.487 -0.047 0.000 0.969 118 N HN 0.437 nan 8.380 nan 0.000 0.450 119 T N -4.540 109.957 114.554 -0.094 0.000 2.841 119 T HA 0.595 4.946 4.350 0.001 0.000 0.283 119 T C 0.730 175.389 174.700 -0.069 0.000 1.000 119 T CA -0.376 61.687 62.100 -0.061 0.000 0.977 119 T CB 1.404 70.246 68.868 -0.044 0.000 0.979 119 T HN 0.418 nan 8.240 nan 0.000 0.446 120 G N 1.429 110.209 108.800 -0.034 0.000 2.221 120 G HA2 -0.092 3.869 3.960 0.001 0.000 0.265 120 G HA3 -0.092 3.869 3.960 0.001 0.000 0.265 120 G C 1.003 175.906 174.900 0.004 0.000 1.041 120 G CA 0.230 45.324 45.100 -0.010 0.000 0.807 120 G HN 1.500 nan 8.290 nan 0.000 0.502 121 A N 0.767 123.575 122.820 -0.019 0.000 1.858 121 A HA 0.109 4.430 4.320 0.001 0.000 0.216 121 A C 0.959 178.576 177.584 0.055 0.000 1.190 121 A CA 2.346 54.379 52.037 -0.007 0.000 0.617 121 A CB -0.875 18.114 19.000 -0.018 0.000 0.827 121 A HN 0.482 nan 8.150 nan 0.000 0.443 122 P HA -0.163 nan 4.420 nan 0.000 0.218 122 P C 1.565 178.869 177.300 0.006 0.000 1.149 122 P CA 1.400 64.513 63.100 0.021 0.000 0.817 122 P CB -0.191 31.523 31.700 0.024 0.000 0.785 123 R N -1.162 119.350 120.500 0.020 0.000 2.081 123 R HA -0.125 4.215 4.340 0.001 0.000 0.235 123 R C 2.325 178.627 176.300 0.003 0.000 1.131 123 R CA 1.150 57.252 56.100 0.004 0.000 0.960 123 R CB -0.895 29.413 30.300 0.013 0.000 0.856 123 R HN 0.049 nan 8.270 nan 0.000 0.436 124 F N 1.008 120.897 119.950 -0.102 0.000 2.095 124 F HA -0.183 4.344 4.527 0.001 0.000 0.298 124 F C 1.801 177.516 175.800 -0.143 0.000 1.104 124 F CA 1.639 59.565 58.000 -0.123 0.000 1.232 124 F CB -0.117 38.791 39.000 -0.153 0.000 0.987 124 F HN -0.029 nan 8.300 nan 0.000 0.475 125 I N 0.150 120.706 120.570 -0.023 0.000 2.252 125 I HA -0.285 3.885 4.170 0.001 0.000 0.245 125 I C 2.497 178.467 176.117 -0.246 0.000 1.102 125 I CA 1.453 62.641 61.300 -0.187 0.000 1.385 125 I CB -0.618 37.242 38.000 -0.234 0.000 1.064 125 I HN 0.087 nan 8.210 nan 0.000 0.414 126 K N 0.655 120.955 120.400 -0.167 0.000 2.063 126 K HA -0.306 4.014 4.320 0.001 0.000 0.208 126 K C 2.259 178.747 176.600 -0.187 0.000 1.048 126 K CA 1.839 58.039 56.287 -0.146 0.000 0.928 126 K CB -0.055 32.391 32.500 -0.090 0.000 0.713 126 K HN 0.094 nan 8.250 nan 0.000 0.442 127 Q N 0.442 120.102 119.800 -0.232 0.000 2.124 127 Q HA -0.100 4.241 4.340 0.001 0.000 0.202 127 Q C 1.810 177.618 176.000 -0.320 0.000 0.977 127 Q CA 1.545 57.196 55.803 -0.253 0.000 0.850 127 Q CB -0.113 28.466 28.738 -0.266 0.000 0.901 127 Q HN 0.182 nan 8.270 nan 0.000 0.429 128 V N 0.343 119.977 119.914 -0.467 0.000 2.343 128 V HA -0.256 3.864 4.120 0.001 0.000 0.247 128 V C 2.305 178.172 176.094 -0.378 0.000 1.051 128 V CA 1.664 63.654 62.300 -0.517 0.000 1.036 128 V CB -0.593 30.820 31.823 -0.683 0.000 0.654 128 V HN 0.380 nan 8.190 nan 0.000 0.451 129 L N -0.023 121.022 121.223 -0.296 0.000 2.013 129 L HA -0.231 4.110 4.340 0.001 0.000 0.212 129 L C 2.749 179.520 176.870 -0.165 0.000 1.073 129 L CA 2.064 56.780 54.840 -0.207 0.000 0.753 129 L CB -0.731 41.232 42.059 -0.160 0.000 0.890 129 L HN 0.433 nan 8.230 nan 0.000 0.432 130 S N -0.307 115.298 115.700 -0.157 0.000 2.356 130 S HA -0.212 4.258 4.470 0.001 0.000 0.223 130 S C 1.632 176.164 174.600 -0.114 0.000 1.032 130 S CA 1.740 59.869 58.200 -0.118 0.000 1.005 130 S CB -0.226 62.909 63.200 -0.108 0.000 0.867 130 S HN 0.400 nan 8.310 nan 0.000 0.449 131 D N 1.132 121.447 120.400 -0.142 0.000 2.144 131 D HA -0.020 4.620 4.640 0.001 0.000 0.199 131 D C 1.376 177.615 176.300 -0.102 0.000 0.984 131 D CA 0.977 54.908 54.000 -0.113 0.000 0.834 131 D CB -0.227 40.498 40.800 -0.126 0.000 0.955 131 D HN 0.429 nan 8.370 nan 0.000 0.465 132 L N 0.705 121.842 121.223 -0.143 0.000 2.741 132 L HA 0.166 4.507 4.340 0.001 0.000 0.237 132 L C 2.034 178.848 176.870 -0.093 0.000 1.178 132 L CA -0.111 54.658 54.840 -0.118 0.000 0.973 132 L CB -0.036 41.919 42.059 -0.173 0.000 1.255 132 L HN -0.039 nan 8.230 nan 0.000 0.498 133 Q N 1.148 120.897 119.800 -0.086 0.000 2.112 133 Q HA -0.240 4.100 4.340 0.001 0.000 0.206 133 Q C 2.073 178.039 176.000 -0.057 0.000 0.987 133 Q CA 1.830 57.590 55.803 -0.072 0.000 0.858 133 Q CB 0.101 28.801 28.738 -0.063 0.000 0.905 133 Q HN 0.463 nan 8.270 nan 0.000 0.420 134 R N -0.059 120.413 120.500 -0.047 0.000 2.193 134 R HA -0.093 4.247 4.340 0.001 0.000 0.229 134 R C 1.144 177.422 176.300 -0.036 0.000 1.110 134 R CA 1.200 57.278 56.100 -0.036 0.000 0.988 134 R CB 0.115 30.399 30.300 -0.025 0.000 0.871 134 R HN 0.389 nan 8.270 nan 0.000 0.458 135 D N 0.080 120.456 120.400 -0.041 0.000 2.367 135 D HA 0.067 4.707 4.640 0.001 0.000 0.207 135 D C 0.444 176.709 176.300 -0.058 0.000 1.034 135 D CA 0.143 54.121 54.000 -0.037 0.000 0.861 135 D CB 0.417 41.205 40.800 -0.020 0.000 0.943 135 D HN 0.103 nan 8.370 nan 0.000 0.515 136 L N 1.906 123.086 121.223 -0.071 0.000 2.461 136 L HA 0.067 4.408 4.340 0.001 0.000 0.272 136 L C 0.465 177.264 176.870 -0.118 0.000 1.197 136 L CA 0.360 55.147 54.840 -0.088 0.000 0.836 136 L CB 0.380 42.392 42.059 -0.079 0.000 1.105 136 L HN 0.030 nan 8.230 nan 0.000 0.477 137 D N -1.188 119.108 120.400 -0.173 0.000 2.946 137 D HA 0.140 4.780 4.640 0.001 0.000 0.337 137 D C 0.004 176.155 176.300 -0.248 0.000 1.332 137 D CA -0.203 53.646 54.000 -0.252 0.000 0.935 137 D CB 0.779 41.311 40.800 -0.446 0.000 1.440 137 D HN 0.277 nan 8.370 nan 0.000 0.540 138 S N -1.877 113.667 115.700 -0.260 0.000 2.605 138 S HA 0.099 4.569 4.470 0.001 0.000 0.217 138 S C -0.027 174.555 174.600 -0.030 0.000 0.958 138 S CA 0.259 58.398 58.200 -0.103 0.000 0.919 138 S CB -1.043 62.147 63.200 -0.017 0.000 0.780 138 S HN 0.681 nan 8.310 nan 0.000 0.507 139 H N -1.589 117.491 119.070 0.017 0.000 2.676 139 H HA 0.520 5.076 4.556 0.000 0.000 0.238 139 H C -0.608 174.742 175.328 0.036 0.000 1.276 139 H CA -0.643 55.422 56.048 0.027 0.000 0.983 139 H CB -0.548 29.232 29.762 0.030 0.000 2.000 139 H HN 0.014 nan 8.280 nan 0.000 0.584 140 T N 2.074 116.627 114.554 -0.002 0.000 2.795 140 T HA 0.468 4.818 4.350 0.001 0.000 0.282 140 T C -0.191 174.544 174.700 0.058 0.000 0.980 140 T CA -0.617 61.491 62.100 0.014 0.000 1.012 140 T CB 1.069 69.912 68.868 -0.041 0.000 0.936 140 T HN 0.316 nan 8.240 nan 0.000 0.457 141 L N 4.174 125.446 121.223 0.082 0.000 2.341 141 L HA 0.614 4.955 4.340 0.001 0.000 0.278 141 L C -0.534 176.404 176.870 0.114 0.000 1.005 141 L CA -0.808 54.091 54.840 0.099 0.000 0.818 141 L CB 1.595 43.715 42.059 0.103 0.000 1.259 141 L HN 0.505 nan 8.230 nan 0.000 0.418 142 I N 5.138 125.799 120.570 0.151 0.000 2.382 142 I HA 0.478 4.648 4.170 0.001 0.000 0.286 142 I C -0.199 176.107 176.117 0.315 0.000 1.002 142 I CA -0.355 61.070 61.300 0.208 0.000 1.135 142 I CB 1.491 39.612 38.000 0.200 0.000 1.288 142 I HN 0.634 nan 8.210 nan 0.000 0.448 143 M N 4.843 124.626 119.600 0.305 0.000 2.550 143 M HA 0.979 5.459 4.480 0.001 0.000 0.292 143 M C -0.378 176.125 176.300 0.339 0.000 1.221 143 M CA -0.383 55.088 55.300 0.285 0.000 0.873 143 M CB 2.807 35.504 32.600 0.163 0.000 1.727 143 M HN 0.649 nan 8.290 nan 0.000 0.459 144 G N 1.041 110.015 108.800 0.290 0.000 2.302 144 G HA2 0.069 4.030 3.960 0.001 0.000 0.264 144 G HA3 0.069 4.030 3.960 0.001 0.000 0.264 144 G C -2.251 172.820 174.900 0.286 0.000 1.335 144 G CA -0.472 44.790 45.100 0.270 0.000 0.982 144 G HN 0.889 nan 8.290 nan 0.000 0.473 145 D N 0.282 120.866 120.400 0.307 0.000 2.428 145 D HA 0.537 5.177 4.640 0.001 0.000 0.221 145 D C 0.665 177.238 176.300 0.455 0.000 1.123 145 D CA -0.727 53.438 54.000 0.275 0.000 0.869 145 D CB 0.152 41.034 40.800 0.136 0.000 1.032 145 D HN 0.110 nan 8.370 nan 0.000 0.506 146 F N 2.118 122.171 119.950 0.173 0.000 2.661 146 F HA 0.078 4.605 4.527 0.001 0.000 0.298 146 F C 1.538 177.387 175.800 0.082 0.000 1.137 146 F CA -0.164 57.928 58.000 0.154 0.000 1.454 146 F CB -0.719 38.416 39.000 0.224 0.000 1.103 146 F HN 0.433 nan 8.300 nan 0.000 0.577 147 N N 0.729 119.577 118.700 0.248 0.000 2.708 147 N HA -0.221 4.519 4.740 0.001 0.000 0.249 147 N C -0.011 175.566 175.510 0.112 0.000 1.097 147 N CA 1.362 54.472 53.050 0.100 0.000 0.710 147 N CB -1.124 37.357 38.487 -0.010 0.000 1.032 147 N HN 0.344 nan 8.380 nan 0.000 0.551 148 T N -1.090 113.589 114.554 0.208 0.000 2.942 148 T HA 0.410 4.760 4.350 0.001 0.000 0.327 148 T C -2.895 171.962 174.700 0.261 0.000 1.360 148 T CA -1.102 61.108 62.100 0.184 0.000 1.055 148 T CB 2.243 71.205 68.868 0.156 0.000 1.261 148 T HN -0.150 nan 8.240 nan 0.000 0.485 149 P HA 0.289 nan 4.420 nan 0.000 0.272 149 P C 0.330 177.711 177.300 0.134 0.000 1.230 149 P CA -0.297 62.929 63.100 0.211 0.000 0.788 149 P CB 0.953 32.732 31.700 0.131 0.000 0.949 150 L N -0.205 121.064 121.223 0.078 0.000 2.575 150 L HA 0.122 4.463 4.340 0.001 0.000 0.228 150 L C 1.275 178.170 176.870 0.043 0.000 1.075 150 L CA 0.468 55.306 54.840 -0.004 0.000 0.867 150 L CB 0.152 42.121 42.059 -0.149 0.000 1.097 150 L HN 0.530 nan 8.230 nan 0.000 0.485 151 S N -2.821 112.925 115.700 0.077 0.000 2.671 151 S HA 0.179 4.650 4.470 0.001 0.000 0.277 151 S C 0.734 175.379 174.600 0.074 0.000 1.165 151 S CA 0.119 58.361 58.200 0.069 0.000 0.822 151 S CB 1.240 64.483 63.200 0.072 0.000 1.150 151 S HN 0.126 nan 8.310 nan 0.000 0.479 152 T N -0.272 114.319 114.554 0.061 0.000 2.759 152 T HA -0.057 4.294 4.350 0.001 0.000 0.269 152 T C 1.625 176.363 174.700 0.064 0.000 1.042 152 T CA 1.430 63.562 62.100 0.055 0.000 1.140 152 T CB -0.925 67.969 68.868 0.043 0.000 0.864 152 T HN 0.533 nan 8.240 nan 0.000 0.455 153 L N 0.892 122.159 121.223 0.074 0.000 2.622 153 L HA 0.074 4.414 4.340 0.001 0.000 0.233 153 L C 1.656 178.581 176.870 0.093 0.000 1.156 153 L CA 0.594 55.482 54.840 0.080 0.000 0.866 153 L CB -0.399 41.712 42.059 0.086 0.000 0.980 153 L HN 0.228 nan 8.230 nan 0.000 0.448 154 D N 0.408 120.869 120.400 0.102 0.000 2.363 154 D HA 0.052 4.692 4.640 0.001 0.000 0.226 154 D C 0.620 176.975 176.300 0.093 0.000 1.020 154 D CA 0.597 54.663 54.000 0.111 0.000 0.892 154 D CB 0.255 41.152 40.800 0.161 0.000 0.900 154 D HN 0.246 nan 8.370 nan 0.000 0.531 155 R N -0.549 119.996 120.500 0.075 0.000 2.686 155 R HA 0.187 4.527 4.340 0.001 0.000 0.283 155 R C 1.242 177.563 176.300 0.036 0.000 0.978 155 R CA -0.264 55.868 56.100 0.053 0.000 0.897 155 R CB 1.804 32.134 30.300 0.049 0.000 1.192 155 R HN -0.105 nan 8.270 nan 0.000 0.457 156 S N -0.101 115.603 115.700 0.007 0.000 2.419 156 S HA -0.205 4.265 4.470 0.001 0.000 0.235 156 S C 1.755 176.355 174.600 0.000 0.000 1.019 156 S CA 1.947 60.142 58.200 -0.009 0.000 0.982 156 S CB -0.473 62.689 63.200 -0.063 0.000 0.789 156 S HN 0.829 nan 8.310 nan 0.000 0.490 157 T N -0.823 113.734 114.554 0.004 0.000 3.035 157 T HA 0.098 4.448 4.350 0.001 0.000 0.268 157 T C 0.921 175.631 174.700 0.016 0.000 1.109 157 T CA 0.564 62.669 62.100 0.008 0.000 1.119 157 T CB -0.695 68.178 68.868 0.010 0.000 0.900 157 T HN 0.524 nan 8.240 nan 0.000 0.503 158 R N 0.828 121.342 120.500 0.025 0.000 3.758 158 R HA -0.151 4.189 4.340 0.001 0.000 0.299 158 R C -0.437 175.879 176.300 0.027 0.000 1.182 158 R CA 0.535 56.653 56.100 0.030 0.000 0.809 158 R CB -2.182 28.134 30.300 0.027 0.000 1.249 158 R HN 0.647 nan 8.270 nan 0.000 0.497 159 Q N 1.250 121.066 119.800 0.027 0.000 2.352 159 Q HA 0.167 4.507 4.340 0.001 0.000 0.260 159 Q C 0.040 176.058 176.000 0.029 0.000 0.976 159 Q CA 0.059 55.877 55.803 0.025 0.000 0.881 159 Q CB 0.770 29.522 28.738 0.023 0.000 1.235 159 Q HN 0.025 nan 8.270 nan 0.000 0.419 160 K N 1.139 121.553 120.400 0.025 0.000 2.414 160 K HA 0.070 4.390 4.320 0.001 0.000 0.272 160 K C 0.019 176.635 176.600 0.027 0.000 0.993 160 K CA -0.250 56.052 56.287 0.025 0.000 0.964 160 K CB 0.362 32.873 32.500 0.019 0.000 0.925 160 K HN 0.468 nan 8.250 nan 0.000 0.487 161 V N 0.330 120.262 119.914 0.030 0.000 2.924 161 V HA 0.024 4.144 4.120 0.001 0.000 0.305 161 V C 0.304 176.412 176.094 0.023 0.000 1.073 161 V CA -0.966 61.353 62.300 0.032 0.000 1.098 161 V CB 0.548 32.394 31.823 0.038 0.000 1.000 161 V HN 0.883 nan 8.190 nan 0.000 0.484 162 N N 2.438 121.152 118.700 0.023 0.000 2.327 162 N HA 0.152 4.892 4.740 0.001 0.000 0.257 162 N C 0.663 176.181 175.510 0.012 0.000 1.281 162 N CA -0.178 52.882 53.050 0.016 0.000 0.942 162 N CB 0.298 38.795 38.487 0.017 0.000 1.199 162 N HN 0.745 nan 8.380 nan 0.000 0.532 163 K N -0.670 119.735 120.400 0.008 0.000 2.097 163 K HA -0.099 4.221 4.320 0.001 0.000 0.206 163 K C 0.792 177.393 176.600 0.003 0.000 1.049 163 K CA 1.523 57.812 56.287 0.003 0.000 0.933 163 K CB -0.480 32.020 32.500 0.001 0.000 0.717 163 K HN 0.541 nan 8.250 nan 0.000 0.442 164 D N -0.558 119.845 120.400 0.005 0.000 2.178 164 D HA -0.091 4.549 4.640 0.001 0.000 0.202 164 D C 1.476 177.780 176.300 0.007 0.000 0.974 164 D CA 1.438 55.440 54.000 0.004 0.000 0.841 164 D CB -0.074 40.729 40.800 0.006 0.000 0.953 164 D HN 0.298 nan 8.370 nan 0.000 0.478 165 T N 0.958 115.520 114.554 0.015 0.000 2.857 165 T HA -0.116 4.234 4.350 0.001 0.000 0.266 165 T C 1.991 176.700 174.700 0.015 0.000 1.048 165 T CA 0.862 62.975 62.100 0.021 0.000 1.139 165 T CB -0.063 68.824 68.868 0.033 0.000 0.874 165 T HN 0.223 nan 8.240 nan 0.000 0.455 166 Q N 0.806 120.612 119.800 0.009 0.000 2.084 166 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 166 Q C 2.363 178.361 176.000 -0.003 0.000 0.978 166 Q CA 1.325 57.129 55.803 0.002 0.000 0.844 166 Q CB -0.137 28.599 28.738 -0.002 0.000 0.898 166 Q HN 0.616 nan 8.270 nan 0.000 0.426 167 E N 0.374 120.572 120.200 -0.004 0.000 2.110 167 E HA -0.202 4.149 4.350 0.001 0.000 0.193 167 E C 1.934 178.529 176.600 -0.008 0.000 0.988 167 E CA 0.812 57.207 56.400 -0.009 0.000 0.804 167 E CB -0.087 29.606 29.700 -0.011 0.000 0.745 167 E HN 0.173 nan 8.360 nan 0.000 0.458 168 L N 1.746 122.965 121.223 -0.007 0.000 2.017 168 L HA -0.162 4.178 4.340 0.001 0.000 0.208 168 L C 1.613 178.488 176.870 0.008 0.000 1.073 168 L CA 1.753 56.587 54.840 -0.010 0.000 0.745 168 L CB -0.534 41.521 42.059 -0.008 0.000 0.894 168 L HN 0.004 nan 8.230 nan 0.000 0.432 169 N N -0.493 118.218 118.700 0.017 0.000 2.149 169 N HA -0.148 4.592 4.740 0.001 0.000 0.188 169 N C 1.871 177.409 175.510 0.047 0.000 1.019 169 N CA 1.550 54.620 53.050 0.033 0.000 0.857 169 N CB -0.338 38.164 38.487 0.025 0.000 0.997 169 N HN 0.402 nan 8.380 nan 0.000 0.426 170 S N 0.758 116.471 115.700 0.021 0.000 2.382 170 S HA -0.036 4.434 4.470 0.001 0.000 0.228 170 S C 2.097 176.733 174.600 0.060 0.000 1.027 170 S CA 1.033 59.248 58.200 0.026 0.000 0.991 170 S CB -0.246 62.950 63.200 -0.007 0.000 0.823 170 S HN 0.499 nan 8.310 nan 0.000 0.469 171 A N 1.662 124.498 122.820 0.027 0.000 1.902 171 A HA 0.011 4.332 4.320 0.001 0.000 0.217 171 A C 2.119 179.715 177.584 0.020 0.000 1.181 171 A CA 1.078 53.121 52.037 0.011 0.000 0.623 171 A CB -0.774 18.213 19.000 -0.022 0.000 0.818 171 A HN 0.433 nan 8.150 nan 0.000 0.443 172 L N -1.221 120.020 121.223 0.031 0.000 2.012 172 L HA -0.259 4.081 4.340 0.001 0.000 0.210 172 L C 2.787 179.690 176.870 0.054 0.000 1.073 172 L CA 1.879 56.742 54.840 0.038 0.000 0.748 172 L CB -0.812 41.280 42.059 0.056 0.000 0.891 172 L HN 0.625 nan 8.230 nan 0.000 0.431 173 H N 0.053 119.122 119.070 -0.003 0.000 2.353 173 H HA -0.224 4.332 4.556 0.001 0.000 0.300 173 H C 2.229 177.553 175.328 -0.007 0.000 1.090 173 H CA 2.049 58.096 56.048 -0.002 0.000 1.327 173 H CB 0.238 30.000 29.762 -0.000 0.000 1.383 173 H HN 0.272 nan 8.280 nan 0.000 0.508 174 Q N 0.865 120.728 119.800 0.104 0.000 2.226 174 Q HA -0.012 4.329 4.340 0.001 0.000 0.204 174 Q C 1.815 177.792 176.000 -0.039 0.000 0.975 174 Q CA 1.492 57.317 55.803 0.037 0.000 0.866 174 Q CB -0.354 28.415 28.738 0.050 0.000 0.915 174 Q HN 0.485 nan 8.270 nan 0.000 0.440 175 A N -0.395 122.399 122.820 -0.043 0.000 2.307 175 A HA 0.109 4.430 4.320 0.001 0.000 0.218 175 A C -0.235 177.303 177.584 -0.076 0.000 1.228 175 A CA 0.466 52.469 52.037 -0.056 0.000 0.857 175 A CB 0.001 18.974 19.000 -0.046 0.000 0.897 175 A HN 0.377 nan 8.150 nan 0.000 0.495 176 D N -0.793 119.533 120.400 -0.123 0.000 2.723 176 D HA -0.140 4.500 4.640 0.001 0.000 0.236 176 D C -0.470 175.784 176.300 -0.075 0.000 1.138 176 D CA 1.015 54.933 54.000 -0.137 0.000 0.676 176 D CB -1.430 39.305 40.800 -0.108 0.000 1.069 176 D HN 0.495 nan 8.370 nan 0.000 0.430 177 L N 0.138 121.332 121.223 -0.048 0.000 2.334 177 L HA 0.692 5.032 4.340 0.001 0.000 0.273 177 L C 0.878 177.760 176.870 0.020 0.000 1.013 177 L CA -1.088 53.750 54.840 -0.003 0.000 0.816 177 L CB 1.671 43.739 42.059 0.016 0.000 1.278 177 L HN 0.046 nan 8.230 nan 0.000 0.431 178 I N -2.494 118.099 120.570 0.038 0.000 3.074 178 I HA 0.489 4.660 4.170 0.001 0.000 0.310 178 I C -0.920 175.239 176.117 0.069 0.000 1.153 178 I CA -0.881 60.450 61.300 0.052 0.000 0.993 178 I CB 2.149 40.173 38.000 0.040 0.000 1.237 178 I HN 0.358 nan 8.210 nan 0.000 0.443 179 D N 3.603 124.048 120.400 0.074 0.000 2.359 179 D HA 0.186 4.826 4.640 0.001 0.000 0.250 179 D C 1.088 177.452 176.300 0.107 0.000 1.264 179 D CA -0.163 53.894 54.000 0.094 0.000 0.911 179 D CB 0.750 41.605 40.800 0.093 0.000 1.056 179 D HN 0.489 nan 8.370 nan 0.000 0.499 180 I N 3.898 124.534 120.570 0.111 0.000 2.226 180 I HA -0.272 3.898 4.170 0.001 0.000 0.245 180 I C 1.870 178.043 176.117 0.094 0.000 1.100 180 I CA 1.059 62.410 61.300 0.085 0.000 1.374 180 I CB -1.258 36.794 38.000 0.086 0.000 1.057 180 I HN 0.528 nan 8.210 nan 0.000 0.413 181 Y N 1.816 122.165 120.300 0.081 0.000 2.097 181 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 181 Y C 2.988 178.971 175.900 0.138 0.000 1.152 181 Y CA 2.425 60.603 58.100 0.131 0.000 1.136 181 Y CB -0.221 38.309 38.460 0.116 0.000 0.975 181 Y HN 0.015 nan 8.280 nan 0.000 0.498 182 R N -0.243 120.438 120.500 0.301 0.000 2.115 182 R HA -0.101 4.239 4.340 0.001 0.000 0.230 182 R C 2.015 178.361 176.300 0.077 0.000 1.111 182 R CA 2.121 58.347 56.100 0.211 0.000 0.976 182 R CB -0.855 29.563 30.300 0.197 0.000 0.870 182 R HN 0.307 nan 8.270 nan 0.000 0.445 183 T N 0.736 115.313 114.554 0.038 0.000 2.746 183 T HA -0.061 4.289 4.350 0.001 0.000 0.267 183 T C 1.566 176.203 174.700 -0.104 0.000 1.039 183 T CA 1.472 63.562 62.100 -0.016 0.000 1.142 183 T CB -0.104 68.761 68.868 -0.005 0.000 0.866 183 T HN 0.168 nan 8.240 nan 0.000 0.444 184 L N -0.174 120.920 121.223 -0.214 0.000 2.313 184 L HA 0.036 4.376 4.340 0.001 0.000 0.214 184 L C 0.806 177.254 176.870 -0.704 0.000 1.119 184 L CA 0.894 55.460 54.840 -0.456 0.000 0.809 184 L CB -0.101 41.610 42.059 -0.580 0.000 0.933 184 L HN 0.351 nan 8.230 nan 0.000 0.449 185 H N -0.750 118.220 119.070 -0.167 0.000 2.379 185 H HA 0.196 4.753 4.556 0.001 0.000 0.229 185 H C -1.729 173.591 175.328 -0.014 0.000 1.423 185 H CA -1.538 54.435 56.048 -0.126 0.000 1.375 185 H CB 0.599 30.210 29.762 -0.253 0.000 1.592 185 H HN 0.015 nan 8.280 nan 0.000 0.507 186 P HA -0.136 nan 4.420 nan 0.000 0.218 186 P C 0.907 178.260 177.300 0.089 0.000 1.148 186 P CA 1.137 64.279 63.100 0.069 0.000 0.822 186 P CB 0.532 32.253 31.700 0.035 0.000 0.784 187 K N -0.398 120.056 120.400 0.090 0.000 2.387 187 K HA 0.134 4.454 4.320 0.001 0.000 0.198 187 K C 0.852 177.509 176.600 0.095 0.000 1.022 187 K CA -0.168 56.167 56.287 0.080 0.000 1.128 187 K CB 0.092 32.629 32.500 0.061 0.000 0.853 187 K HN -0.023 nan 8.250 nan 0.000 0.523 188 S N 1.615 117.394 115.700 0.133 0.000 2.546 188 S HA -0.032 4.438 4.470 0.001 0.000 0.290 188 S C 0.705 175.376 174.600 0.118 0.000 1.290 188 S CA 0.043 58.327 58.200 0.140 0.000 1.069 188 S CB 0.341 63.687 63.200 0.244 0.000 0.846 188 S HN 0.386 nan 8.310 nan 0.000 0.495 189 T N 1.652 116.260 114.554 0.091 0.000 3.374 189 T HA 0.399 4.749 4.350 0.001 0.000 0.267 189 T C -0.130 174.630 174.700 0.099 0.000 0.996 189 T CA -0.689 61.468 62.100 0.094 0.000 0.977 189 T CB -0.195 68.722 68.868 0.083 0.000 1.149 189 T HN 0.659 nan 8.240 nan 0.000 0.517 190 E N 1.428 121.662 120.200 0.057 0.000 2.314 190 E HA 0.561 4.912 4.350 0.001 0.000 0.262 190 E C -0.817 175.788 176.600 0.007 0.000 1.093 190 E CA -1.002 55.371 56.400 -0.044 0.000 0.908 190 E CB 0.828 30.467 29.700 -0.102 0.000 1.091 190 E HN 0.663 nan 8.360 nan 0.000 0.425 191 Y N -2.880 117.376 120.300 -0.073 0.000 2.615 191 Y HA 0.471 5.022 4.550 0.000 0.000 0.341 191 Y C 0.309 176.154 175.900 -0.091 0.000 1.089 191 Y CA -0.890 57.163 58.100 -0.079 0.000 1.049 191 Y CB 1.103 39.536 38.460 -0.045 0.000 1.296 191 Y HN 0.429 nan 8.280 nan 0.000 0.470 192 T N -2.201 112.430 114.554 0.128 0.000 3.003 192 T HA 0.369 4.720 4.350 0.001 0.000 0.261 192 T C -0.679 174.126 174.700 0.175 0.000 1.003 192 T CA 0.076 62.217 62.100 0.068 0.000 0.917 192 T CB -0.043 68.823 68.868 -0.004 0.000 1.084 192 T HN 0.567 nan 8.240 nan 0.000 0.522 193 F N 2.359 122.330 119.950 0.033 0.000 2.608 193 F HA 0.665 5.193 4.527 0.001 0.000 0.309 193 F C -1.096 174.648 175.800 -0.093 0.000 1.103 193 F CA -0.663 57.247 58.000 -0.150 0.000 0.954 193 F CB 2.141 40.962 39.000 -0.299 0.000 1.267 193 F HN 0.216 nan 8.300 nan 0.000 0.444 194 S N 2.031 117.210 115.700 -0.869 0.000 2.651 194 S HA 0.906 5.376 4.470 0.001 0.000 0.279 194 S C -0.744 173.416 174.600 -0.732 0.000 1.148 194 S CA -0.122 57.689 58.200 -0.648 0.000 0.837 194 S CB 1.868 64.772 63.200 -0.494 0.000 1.138 194 S HN 0.991 nan 8.310 nan 0.000 0.478 195 T N -2.510 111.814 114.554 -0.384 0.000 2.773 195 T HA 0.782 5.132 4.350 0.001 0.000 0.278 195 T C 1.376 175.969 174.700 -0.178 0.000 1.011 195 T CA -0.354 61.600 62.100 -0.243 0.000 1.014 195 T CB 0.805 69.611 68.868 -0.103 0.000 1.293 195 T HN 1.254 nan 8.240 nan 0.000 0.554 196 A N 0.709 123.458 122.820 -0.117 0.000 1.978 196 A HA -0.028 4.293 4.320 0.001 0.000 0.220 196 A C 1.844 179.378 177.584 -0.084 0.000 1.170 196 A CA 1.460 53.444 52.037 -0.090 0.000 0.636 196 A CB -0.877 18.087 19.000 -0.060 0.000 0.810 196 A HN 0.758 nan 8.150 nan 0.000 0.448 197 N N -1.332 117.321 118.700 -0.079 0.000 2.184 197 N HA 0.294 5.034 4.740 0.001 0.000 0.206 197 N C 0.422 175.885 175.510 -0.078 0.000 1.151 197 N CA 0.980 53.991 53.050 -0.065 0.000 0.878 197 N CB 1.183 39.646 38.487 -0.041 0.000 1.014 197 N HN 0.490 nan 8.380 nan 0.000 0.512 198 G N -0.159 108.572 108.800 -0.115 0.000 2.495 198 G HA2 0.535 4.495 3.960 0.001 0.000 0.294 198 G HA3 0.535 4.495 3.960 0.001 0.000 0.294 198 G C -1.875 172.891 174.900 -0.223 0.000 1.397 198 G CA -0.499 44.520 45.100 -0.133 0.000 0.790 198 G HN -0.029 nan 8.290 nan 0.000 0.486 199 E N -0.843 119.205 120.200 -0.253 0.000 2.393 199 E HA 0.767 5.118 4.350 0.001 0.000 0.273 199 E C -0.565 175.952 176.600 -0.139 0.000 0.918 199 E CA -0.788 55.377 56.400 -0.391 0.000 0.773 199 E CB 2.319 31.423 29.700 -0.994 0.000 1.275 199 E HN 0.885 nan 8.360 nan 0.000 0.451 200 S N 0.131 115.827 115.700 -0.006 0.000 2.550 200 S HA 0.566 5.037 4.470 0.001 0.000 0.270 200 S C -1.192 173.493 174.600 0.141 0.000 1.145 200 S CA -1.205 57.053 58.200 0.096 0.000 0.852 200 S CB 1.359 64.627 63.200 0.114 0.000 1.119 200 S HN 0.400 nan 8.310 nan 0.000 0.465 201 K N 1.929 122.376 120.400 0.079 0.000 2.296 201 K HA 0.499 4.820 4.320 0.001 0.000 0.257 201 K C 0.431 176.956 176.600 -0.125 0.000 1.088 201 K CA -0.637 55.620 56.287 -0.051 0.000 0.980 201 K CB -0.323 32.115 32.500 -0.104 0.000 1.430 201 K HN 0.751 nan 8.250 nan 0.000 0.441 202 I N -1.045 119.466 120.570 -0.098 0.000 4.139 202 I HA 0.289 4.460 4.170 0.001 0.000 0.335 202 I C -0.440 175.611 176.117 -0.111 0.000 1.327 202 I CA -0.524 60.769 61.300 -0.012 0.000 1.112 202 I CB 0.423 38.463 38.000 0.066 0.000 1.058 202 I HN 0.206 nan 8.210 nan 0.000 0.396 203 D N 2.145 122.371 120.400 -0.290 0.000 2.175 203 D HA 0.428 5.069 4.640 0.001 0.000 0.248 203 D C -0.508 175.369 176.300 -0.704 0.000 1.047 203 D CA 0.088 53.912 54.000 -0.293 0.000 0.883 203 D CB 1.303 42.048 40.800 -0.092 0.000 1.180 203 D HN 0.240 nan 8.370 nan 0.000 0.438 204 H N 0.545 119.377 119.070 -0.396 0.000 3.016 204 H HA 0.444 5.000 4.556 0.001 0.000 0.362 204 H C -0.548 174.601 175.328 -0.297 0.000 1.233 204 H CA -0.567 55.181 56.048 -0.500 0.000 1.124 204 H CB 2.090 31.208 29.762 -1.073 0.000 1.850 204 H HN 0.214 nan 8.280 nan 0.000 0.549 205 I N 2.569 123.149 120.570 0.018 0.000 2.420 205 I HA 0.210 4.380 4.170 0.001 0.000 0.282 205 I C -0.274 175.911 176.117 0.113 0.000 1.019 205 I CA -0.655 60.698 61.300 0.088 0.000 1.130 205 I CB 1.659 39.736 38.000 0.129 0.000 1.262 205 I HN 0.012 nan 8.210 nan 0.000 0.454 206 V N 4.990 124.988 119.914 0.140 0.000 2.630 206 V HA 0.907 5.028 4.120 0.001 0.000 0.305 206 V C 0.469 176.639 176.094 0.127 0.000 1.046 206 V CA -0.222 62.167 62.300 0.149 0.000 0.934 206 V CB 1.860 33.825 31.823 0.236 0.000 1.003 206 V HN 0.918 nan 8.190 nan 0.000 0.451 207 G N 1.597 110.452 108.800 0.091 0.000 2.623 207 G HA2 0.475 4.436 3.960 0.001 0.000 0.290 207 G HA3 0.475 4.436 3.960 0.001 0.000 0.290 207 G C -0.937 173.988 174.900 0.042 0.000 1.437 207 G CA -0.603 44.539 45.100 0.070 0.000 0.798 207 G HN 0.576 nan 8.290 nan 0.000 0.488 208 S N 0.230 115.947 115.700 0.029 0.000 2.552 208 S HA 0.068 4.538 4.470 0.001 0.000 0.289 208 S C 1.567 176.173 174.600 0.010 0.000 1.304 208 S CA -0.131 58.073 58.200 0.007 0.000 1.063 208 S CB 1.308 64.509 63.200 0.001 0.000 0.848 208 S HN 0.615 nan 8.310 nan 0.000 0.499 209 K N 2.373 122.769 120.400 -0.006 0.000 2.089 209 K HA -0.241 4.079 4.320 0.001 0.000 0.210 209 K C 2.217 178.819 176.600 0.002 0.000 1.048 209 K CA 1.569 57.852 56.287 -0.007 0.000 0.926 209 K CB -0.371 32.112 32.500 -0.027 0.000 0.714 209 K HN 0.723 nan 8.250 nan 0.000 0.448 210 A N 0.923 123.746 122.820 0.006 0.000 2.070 210 A HA -0.091 4.229 4.320 0.001 0.000 0.220 210 A C 1.915 179.517 177.584 0.030 0.000 1.159 210 A CA 1.103 53.151 52.037 0.017 0.000 0.656 210 A CB -0.387 18.628 19.000 0.025 0.000 0.800 210 A HN 0.194 nan 8.150 nan 0.000 0.453 211 L N -1.071 120.174 121.223 0.036 0.000 2.509 211 L HA 0.012 4.352 4.340 0.001 0.000 0.222 211 L C 2.204 179.090 176.870 0.027 0.000 1.123 211 L CA 0.024 54.890 54.840 0.043 0.000 0.856 211 L CB -0.234 41.860 42.059 0.058 0.000 0.985 211 L HN 0.398 nan 8.230 nan 0.000 0.456 212 L N 0.304 121.538 121.223 0.017 0.000 2.079 212 L HA -0.247 4.093 4.340 0.001 0.000 0.210 212 L C 2.746 179.615 176.870 -0.001 0.000 1.081 212 L CA 2.221 57.065 54.840 0.005 0.000 0.752 212 L CB -0.478 41.580 42.059 -0.002 0.000 0.896 212 L HN 0.371 nan 8.230 nan 0.000 0.433 213 S N -1.534 114.167 115.700 0.003 0.000 2.419 213 S HA -0.205 4.266 4.470 0.001 0.000 0.233 213 S C 1.861 176.462 174.600 0.002 0.000 1.016 213 S CA 1.190 59.389 58.200 -0.000 0.000 0.974 213 S CB -0.546 62.655 63.200 0.003 0.000 0.786 213 S HN 0.567 nan 8.310 nan 0.000 0.492 214 K N -0.048 120.358 120.400 0.010 0.000 2.393 214 K HA 0.225 4.546 4.320 0.001 0.000 0.193 214 K C -0.282 176.325 176.600 0.012 0.000 1.026 214 K CA -0.090 56.205 56.287 0.013 0.000 1.064 214 K CB 0.016 32.530 32.500 0.023 0.000 0.833 214 K HN 0.324 nan 8.250 nan 0.000 0.521 215 C N 2.721 122.025 119.300 0.007 0.000 2.416 215 C HA 0.199 4.660 4.460 0.001 0.000 0.355 215 C C 1.450 176.433 174.990 -0.012 0.000 1.211 215 C CA -0.614 58.406 59.018 0.004 0.000 1.699 215 C CB -0.101 27.639 27.740 0.001 0.000 2.310 215 C HN 0.307 nan 8.230 nan 0.000 0.539 216 K N 1.950 122.348 120.400 -0.003 0.000 2.067 216 K HA 0.166 4.486 4.320 0.001 0.000 0.203 216 K C 0.691 177.281 176.600 -0.017 0.000 1.048 216 K CA 0.976 57.257 56.287 -0.010 0.000 0.954 216 K CB 0.135 32.635 32.500 -0.000 0.000 0.737 216 K HN 0.641 nan 8.250 nan 0.000 0.444 217 R N -1.025 119.474 120.500 -0.001 0.000 2.643 217 R HA 0.324 4.665 4.340 0.001 0.000 0.269 217 R C -1.114 175.213 176.300 0.044 0.000 1.037 217 R CA -0.339 55.770 56.100 0.015 0.000 0.894 217 R CB 2.262 32.578 30.300 0.026 0.000 1.238 217 R HN -0.073 nan 8.270 nan 0.000 0.459 218 T N 0.936 115.542 114.554 0.087 0.000 2.916 218 T HA 0.452 4.803 4.350 0.001 0.000 0.305 218 T C -1.854 172.958 174.700 0.186 0.000 1.119 218 T CA -0.608 61.575 62.100 0.138 0.000 1.008 218 T CB 1.378 70.329 68.868 0.139 0.000 1.129 218 T HN 0.736 nan 8.240 nan 0.000 0.480 219 E N 3.332 123.672 120.200 0.233 0.000 2.412 219 E HA 0.564 4.914 4.350 0.001 0.000 0.279 219 E C -1.432 175.275 176.600 0.179 0.000 0.984 219 E CA -1.036 55.485 56.400 0.201 0.000 0.788 219 E CB 1.508 31.252 29.700 0.073 0.000 1.277 219 E HN 0.519 nan 8.360 nan 0.000 0.455 220 I N 1.800 122.422 120.570 0.086 0.000 2.392 220 I HA 0.362 4.532 4.170 0.001 0.000 0.295 220 I C -0.352 175.756 176.117 -0.016 0.000 0.985 220 I CA -0.922 60.361 61.300 -0.027 0.000 1.221 220 I CB 1.218 39.127 38.000 -0.151 0.000 1.366 220 I HN 0.428 nan 8.210 nan 0.000 0.467 221 I N 5.231 125.809 120.570 0.013 0.000 2.437 221 I HA 0.169 4.340 4.170 0.001 0.000 0.279 221 I C 0.391 176.525 176.117 0.029 0.000 1.028 221 I CA -0.572 60.760 61.300 0.053 0.000 1.142 221 I CB 1.532 39.632 38.000 0.167 0.000 1.266 221 I HN 0.583 nan 8.210 nan 0.000 0.461 222 T N 2.688 117.220 114.554 -0.036 0.000 2.903 222 T HA 0.371 4.721 4.350 0.001 0.000 0.314 222 T C -0.184 174.463 174.700 -0.087 0.000 1.078 222 T CA -0.362 61.696 62.100 -0.071 0.000 1.114 222 T CB 0.873 69.686 68.868 -0.091 0.000 0.987 222 T HN 0.796 nan 8.240 nan 0.000 0.548 223 N N -0.078 118.535 118.700 -0.144 0.000 2.823 223 N HA 0.305 5.045 4.740 0.001 0.000 0.251 223 N C -0.917 174.498 175.510 -0.158 0.000 1.392 223 N CA -1.027 51.875 53.050 -0.246 0.000 0.864 223 N CB 0.439 38.709 38.487 -0.361 0.000 1.481 223 N HN 0.372 nan 8.380 nan 0.000 0.508 224 Y N -0.248 119.984 120.300 -0.113 0.000 2.482 224 Y HA 0.394 4.944 4.550 0.001 0.000 0.270 224 Y C 1.388 177.209 175.900 -0.131 0.000 1.152 224 Y CA -0.237 57.808 58.100 -0.091 0.000 1.292 224 Y CB -0.264 38.168 38.460 -0.047 0.000 1.070 224 Y HN 0.464 nan 8.280 nan 0.000 0.528 225 L N -1.447 119.718 121.223 -0.096 0.000 2.109 225 L HA -0.022 4.319 4.340 0.001 0.000 0.207 225 L C 1.136 177.933 176.870 -0.122 0.000 1.086 225 L CA 1.117 55.861 54.840 -0.160 0.000 0.760 225 L CB -0.088 41.752 42.059 -0.364 0.000 0.910 225 L HN 0.049 nan 8.230 nan 0.000 0.437 226 S N -1.254 114.380 115.700 -0.110 0.000 2.651 226 S HA 0.188 4.659 4.470 0.001 0.000 0.279 226 S C -0.428 174.178 174.600 0.010 0.000 1.148 226 S CA -0.556 57.609 58.200 -0.057 0.000 0.837 226 S CB 1.471 64.613 63.200 -0.096 0.000 1.138 226 S HN 0.303 nan 8.310 nan 0.000 0.478 227 D N 0.427 120.878 120.400 0.086 0.000 2.363 227 D HA 0.064 4.704 4.640 0.001 0.000 0.226 227 D C 0.158 176.518 176.300 0.099 0.000 1.020 227 D CA 0.560 54.608 54.000 0.081 0.000 0.892 227 D CB -0.421 40.457 40.800 0.130 0.000 0.900 227 D HN 0.530 nan 8.370 nan 0.000 0.531 228 H N -0.272 118.844 119.070 0.075 0.000 2.622 228 H HA 0.393 4.949 4.556 0.001 0.000 0.363 228 H C -0.250 175.064 175.328 -0.022 0.000 1.151 228 H CA -0.808 55.295 56.048 0.092 0.000 1.184 228 H CB 1.983 31.782 29.762 0.062 0.000 1.643 228 H HN -0.108 nan 8.280 nan 0.000 0.531 229 S N 0.831 116.580 115.700 0.082 0.000 2.601 229 S HA 0.428 4.899 4.470 0.001 0.000 0.271 229 S C 0.327 174.930 174.600 0.006 0.000 1.305 229 S CA -0.744 57.454 58.200 -0.004 0.000 1.022 229 S CB 1.316 64.483 63.200 -0.055 0.000 0.940 229 S HN 0.707 nan 8.310 nan 0.000 0.525 230 A N 1.883 124.710 122.820 0.011 0.000 2.271 230 A HA 0.723 5.044 4.320 0.001 0.000 0.288 230 A C -0.348 177.266 177.584 0.050 0.000 1.094 230 A CA -0.569 51.508 52.037 0.066 0.000 0.828 230 A CB 0.094 19.246 19.000 0.253 0.000 1.091 230 A HN 0.764 nan 8.150 nan 0.000 0.493 231 I N 0.538 121.139 120.570 0.051 0.000 2.465 231 I HA 0.402 4.573 4.170 0.001 0.000 0.291 231 I C -0.111 176.061 176.117 0.092 0.000 1.014 231 I CA -0.443 60.884 61.300 0.045 0.000 1.093 231 I CB 2.010 40.004 38.000 -0.011 0.000 1.267 231 I HN 0.676 nan 8.210 nan 0.000 0.431 232 K N 5.786 126.249 120.400 0.105 0.000 2.270 232 K HA 0.698 5.019 4.320 0.001 0.000 0.255 232 K C -1.804 174.857 176.600 0.101 0.000 0.936 232 K CA -0.711 55.628 56.287 0.086 0.000 0.809 232 K CB 2.154 34.684 32.500 0.050 0.000 1.131 232 K HN 0.454 nan 8.250 nan 0.000 0.427 233 L N 2.887 124.160 121.223 0.084 0.000 2.381 233 L HA 0.413 4.753 4.340 0.001 0.000 0.274 233 L C -1.115 175.789 176.870 0.056 0.000 0.988 233 L CA -0.168 54.721 54.840 0.081 0.000 0.824 233 L CB 1.820 43.932 42.059 0.089 0.000 1.263 233 L HN 0.748 nan 8.230 nan 0.000 0.410 234 E N 4.220 124.446 120.200 0.044 0.000 2.146 234 E HA 0.420 4.771 4.350 0.001 0.000 0.282 234 E C -1.708 174.910 176.600 0.030 0.000 0.989 234 E CA -0.697 55.722 56.400 0.032 0.000 0.799 234 E CB 1.314 31.027 29.700 0.022 0.000 1.088 234 E HN 0.637 nan 8.360 nan 0.000 0.397 235 L N 5.308 126.550 121.223 0.032 0.000 2.325 235 L HA 0.395 4.736 4.340 0.001 0.000 0.281 235 L C 0.012 176.897 176.870 0.025 0.000 1.004 235 L CA -0.568 54.291 54.840 0.032 0.000 0.823 235 L CB 1.108 43.193 42.059 0.043 0.000 1.236 235 L HN 0.538 nan 8.230 nan 0.000 0.415 236 R N 0.000 120.512 120.500 0.019 0.000 2.786 236 R HA 0.000 4.340 4.340 0.001 0.000 0.208 236 R CA 0.000 56.109 56.100 0.015 0.000 0.921 236 R CB 0.000 30.306 30.300 0.010 0.000 0.687 236 R HN 0.000 nan 8.270 nan 0.000 0.535